11773 lines
621 KiB
Plaintext
11773 lines
621 KiB
Plaintext
* \\\\\\\ CHARMM36 All-Hydrogen Lipid Topology File ///////
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* All comments and questions should be submitted to the
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* parameter forum at the CHARMM website: www.charmm.org
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*
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36 1
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AUTOGENERATE ANGLE DIHE
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!updated 2016/8. see toppar_all.history.
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!NOTE: Reordering of atoms in the choline region of the PC lipids as
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!requried for the domain decomposition code in CHARMM. This will not
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!change the energies/forces, but PSFs generated with the previous
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!lipid toppar files may not work. To overcome this a toppar stream
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!file, toppar_all36_lipid_orig_pc_atom_order.str, has been created
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!which contains the original atom ordering. August 2012
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!
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!references
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!
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!Jeffery B. Klauda, Richard M. Venable, J. Alfredo Freites, Joseph
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!W. O'Connor, Douglas J. Tobias, Carlos Mondragon-Ramirez, Igor
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!Vorobyov, Alexander D. MacKerell, Jr. and Richard W. Pastor "Update of
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!the CHARMM All-Atom Additive Force Field for Lipids: Validation on Six
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!Lipid Types" J. Phys. Chem. B 2010, 114, 7830-7843
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!
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! PUFA Modifications
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!Jeffery B. Klauda, Viviana Monje, Taehoon Kim, and Wonpil Im. "Improving
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!the CHARMM Force Field for Polyunsaturated Fatty Acid Chains" J. Phys. Chem. B.
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!2012 ASAP http://dx.doi.org/10.1021/jp304056p
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!Atom nomenclature is based on that of Sundaralingan, M.,
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!Ann. N.Y. Acad. Sci. USA, 195:324-355, 1972
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!see lipid_convert.tgz for information on nomenclature conversion
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!Renaming of atom types by Rick Venable due to switching to the
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!nomenclature of Sundaralingan, M., Ann. N.Y. Acad. Sci. USA,
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!195:324-355, 1972
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!
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!1) toppar_all36_lipid_oldxopc.str
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!2) convert_lipid_c27_c36_xopc.str
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!
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!The above stream files have 1) the old definitions of DOPC
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!and POPC, which replace the new definitions when used. The second
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!stream file does a RENAME conversion, which allows old coord sets to
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!be updated to the new "all36_lipid" convention.
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MASS -1 HL 1.00800 H ! polar H (equivalent to protein H)
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MASS -1 HCL 1.00800 H ! charged H for PE (equivalent to protein HC)
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MASS -1 HOL 1.00800 H ! Nucleic acid phosphate hydroxyl proton
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MASS -1 HAL1 1.00800 H ! alphatic proton
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MASS -1 HAL2 1.00800 H ! alphatic proton
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MASS -1 HAL3 1.00800 H ! alphatic proton
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MASS -1 HEL1 1.00800 H ! for alkene; RHC=CR
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MASS -1 HEL2 1.00800 H ! for alkene; H2C=CR. Currently unused.
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MASS -1 HBL 1.00800 H ! POPS SER backbone H
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MASS -1 CL 12.01100 C ! carbonyl C (acetic acid/methyl acetate)
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MASS -1 CTL1 12.01100 C ! sp3 carbon with 1 H (-CH1-)
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MASS -1 CTL2 12.01100 C ! carbon of methylene group (-CH2-)
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MASS -1 CTL3 12.01100 C ! carbon of methyl group (-CH3)
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MASS -1 CTL5 12.01100 C ! carbon of methyl group (-CH3) for tetramethylammonium
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MASS -1 CEL1 12.01100 C ! for alkene; RHC=CR
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MASS -1 CEL2 12.01100 C ! for alkene; H2C=CR. Currently unused.
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MASS -1 CCL 12.01100 C ! for POPS
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MASS -1 NTL 14.00700 N ! ammonium nitrogen
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MASS -1 NH3L 14.00700 N ! nitrogen phosphatidylethanolamine
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MASS -1 OBL 15.99940 O ! acetic acid carboxyl oxygen (e. to protein OB)
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MASS -1 OCL 15.99940 O ! acetate oxygen
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MASS -1 OSL 15.99940 O ! ester oxygen
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MASS -1 O2L 15.99940 O ! Nucleic acid =O in phosphate or sulfate
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MASS -1 OHL 15.99940 O ! Nucleic acid phosphate hydroxyl oxygen
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MASS -1 OSLP 15.99940 O ! Phosphate oxygen, to avoid conflict with methylacetate type O
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MASS -1 PL 30.97400 P ! phosphorus
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MASS -1 SL 32.06000 S ! Sulfate sulfur
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MASS -1 CRL1 12.01100 C ! sp3 carbon with 1 H on a ring (-CH1-) for sterols
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MASS -1 CRL2 12.01100 C ! carbon of methylene group on a ring (-CH2-) for sterols
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DEFA FIRS none LAST none
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AUTOGENERATE ANGLES DIHEDRALS PATCH
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RESI LPPC 0.00 ! deoxylysophosphatidylcholine
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! Polar Head and glycerol backbone
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GROUP ! H15B
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ATOM N NTL -0.60 ! |
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ATOM C13 CTL5 -0.35 ! H15A-C15-H15C
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ATOM H13A HL 0.25 ! |
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ATOM H13B HL 0.25 ! H13B | H14A
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ATOM H13C HL 0.25 ! | | |
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ATOM C14 CTL5 -0.35 !H13A-C13----N----C14-H14B (+)
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ATOM H14A HL 0.25 ! | | |
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ATOM H14B HL 0.25 ! H13C | H14C
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ATOM H14C HL 0.25 ! |
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ATOM C15 CTL5 -0.35 ! |
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ATOM H15A HL 0.25 ! | alpha6
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ATOM H15B HL 0.25 ! |
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ATOM H15C HL 0.25 ! |
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ATOM C12 CTL2 -0.10 ! H12A--C12---H12B
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ATOM H12A HL 0.25 ! |
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ATOM H12B HL 0.25 ! |
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GROUP ! alpha5
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ATOM C11 CTL2 -0.08 ! |
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ATOM H11A HAL2 0.09 ! H11A--C11---H11B
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ATOM H11B HAL2 0.09 ! | alpha4
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ATOM P PL 1.50 ! (-) O13 O12
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ATOM O13 O2L -0.78 ! \ / alpha3
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ATOM O14 O2L -0.78 ! P (+)
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ATOM O11 OSLP -0.57 ! / \ alpha2
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ATOM O12 OSLP -0.57 ! (-) O14 O11
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ATOM C1 CTL2 -0.08 ! | alpha1
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ATOM HA HAL2 0.09 ! HA---C1---HB
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ATOM HB HAL2 0.09 ! | theta1
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GROUP ! |
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ATOM C2 CTL2 -0.18 ! HR---C2----HS
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ATOM HS HAL2 0.09 ! |
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ATOM HR HAL2 0.09 ! |
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GROUP ! |
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ATOM C3 CTL2 0.08 ! HX---C3---HY
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ATOM HX HAL2 0.09 ! |
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ATOM HY HAL2 0.09 ! | gamma1
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ATOM O31 OSL -0.49 ! O32 O31
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ATOM C31 CL 0.90 ! \\ / gamma2
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ATOM O32 OBL -0.63 ! C31
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ATOM C32 CTL2 -0.22 ! | gamma3
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ATOM H2X HAL2 0.09 ! H2X---C32---H2Y
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ATOM H2Y HAL2 0.09 ! |
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GROUP !
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ATOM C33 CTL2 -0.18 ! |
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ATOM H3X HAL2 0.09 ! H3X---C33---H3Y
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ATOM H3Y HAL2 0.09 ! |
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GROUP !
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ATOM C34 CTL2 -0.18 ! |
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ATOM H4X HAL2 0.09 ! H4X---C34---H4Y
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ATOM H4Y HAL2 0.09 ! |
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GROUP !
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ATOM C35 CTL2 -0.18 ! |
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ATOM H5X HAL2 0.09 ! H5X---C35---H5Y
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ATOM H5Y HAL2 0.09 ! |
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GROUP !
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ATOM C36 CTL2 -0.18 ! |
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ATOM H6X HAL2 0.09 ! H6X---C36---H6Y
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ATOM H6Y HAL2 0.09 ! |
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GROUP !
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ATOM C37 CTL2 -0.18 ! |
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ATOM H7X HAL2 0.09 ! H7X---C37---H7Y
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ATOM H7Y HAL2 0.09 ! |
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GROUP !
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ATOM C38 CTL2 -0.18 ! |
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ATOM H8X HAL2 0.09 ! H8X---C38---H8Y
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ATOM H8Y HAL2 0.09 ! |
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GROUP !
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ATOM C39 CTL2 -0.18 ! |
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ATOM H9X HAL2 0.09 ! H9X---C39---H9Y
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ATOM H9Y HAL2 0.09 ! |
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GROUP !
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ATOM C310 CTL2 -0.18 ! |
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ATOM H10X HAL2 0.09 ! H10X---C310--H10Y
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ATOM H10Y HAL2 0.09 ! |
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GROUP !
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ATOM C311 CTL2 -0.18 ! |
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ATOM H11X HAL2 0.09 ! H11X---C311--H11Y
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ATOM H11Y HAL2 0.09 ! |
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GROUP !
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ATOM C312 CTL3 -0.27 ! |
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ATOM H12X HAL3 0.09 ! H12X---C312--H12Y
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ATOM H12Y HAL3 0.09 ! |
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ATOM H12Z HAL3 0.09 ! H12Z
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!
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! Polar Head
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BOND N C13 N C14 N C15
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BOND C13 H13A C13 H13B C13 H13C
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BOND C14 H14A C14 H14B C14 H14C
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BOND C15 H15A C15 H15B C15 H15C
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BOND N C12
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BOND C12 H12A C12 H12B C12 C11
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BOND C11 H11A C11 H11B C11 O12
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BOND O12 P P O11 P O13 P O14
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! Glycerol Backbone
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BOND C1 HA C1 HB C1 C2 C1 O11
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BOND C2 HS C2 HR C2 C3
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BOND C3 HX C3 HY C3 O31
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! Chain #3
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BOND O31 C31
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BOND C31 C32
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DOUBLE C31 O32
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BOND C32 H2X C32 H2Y C32 C33
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BOND C33 H3X C33 H3Y C33 C34
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BOND C34 H4X C34 H4Y C34 C35
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BOND C35 H5X C35 H5Y C35 C36
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BOND C36 H6X C36 H6Y C36 C37
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BOND C37 H7X C37 H7Y C37 C38
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BOND C38 H8X C38 H8Y C38 C39
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BOND C39 H9X C39 H9Y C39 C310
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BOND C310 H10X C310 H10Y C310 C311
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BOND C311 H11X C311 H11Y C311 C312
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BOND C312 H12X C312 H12Y C312 H12Z
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IMPR C31 O31 C32 O32
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!IC table from IC generated, minimized geometry
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IC C13 N C12 C11 1.5007 109.16 60.77 118.01 1.5532
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IC C13 C12 *N C14 1.5007 109.16 118.95 109.93 1.4962
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IC C13 C12 *N C15 1.5007 109.16 -118.66 109.79 1.4970
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IC C12 N C13 H13A 1.5283 109.16 -176.25 113.90 1.0739
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IC H13A N *C13 H13B 1.0739 113.90 -125.02 111.72 1.0902
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IC H13A N *C13 H13C 1.0739 113.90 122.64 109.30 1.0955
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IC C12 N C14 H14A 1.5283 109.93 -59.08 109.81 1.0869
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IC H14A N *C14 H14B 1.0869 109.81 -118.79 110.87 1.0821
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IC H14A N *C14 H14C 1.0869 109.81 119.79 111.30 1.0813
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IC C12 N C15 H15A 1.5283 109.79 177.61 111.54 1.0806
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IC H15A N *C15 H15B 1.0806 111.54 -118.99 108.75 1.0881
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IC H15A N *C15 H15C 1.0806 111.54 122.56 111.42 1.0805
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IC C13 N C12 C11 1.5007 109.16 60.77 118.01 1.5532
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IC C11 N *C12 H12A 1.5532 118.01 -118.57 109.22 1.0958
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IC H12A N *C12 H12B 1.0958 109.22 -116.61 110.32 1.0792
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IC N C12 C11 O12 1.5283 118.01 -64.38 111.82 1.4242
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IC O12 C12 *C11 H11A 1.4242 111.82 -122.02 109.25 1.1168
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IC H11A C12 *C11 H11B 1.1168 109.25 -116.56 110.01 1.1107
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IC C12 C11 O12 P 1.5532 111.82 -63.93 119.44 1.5956
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IC C11 O12 P O11 1.4242 119.44 -108.05 103.40 1.5764
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IC O11 O12 *P O13 1.5764 103.40 -117.37 105.77 1.4773
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IC O11 O12 *P O14 1.5764 103.40 117.10 108.18 1.4806
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IC O12 P O11 C1 1.5956 103.40 -60.59 122.33 1.4218
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IC P O11 C1 C2 1.5764 122.33 128.18 108.48 1.5345
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IC C2 O11 *C1 HA 1.5345 108.48 -121.51 113.56 1.1178
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IC HA O11 *C1 HB 1.1178 113.56 -119.54 108.81 1.1133
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IC O11 C1 C2 C3 1.4218 108.48 -69.15 113.12 1.5322
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IC C3 C1 *C2 HS 1.5322 113.12 -121.29 109.24 1.1115
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IC HS C1 *C2 HR 1.1115 109.24 -117.52 108.27 1.1121
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IC C1 C2 C3 O31 1.5345 113.12 -65.92 107.84 1.4362
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IC O31 C2 *C3 HX 1.4362 107.84 -120.29 109.69 1.1138
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IC HX C2 *C3 HY 1.1138 109.69 -118.31 108.07 1.1170
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IC C2 C3 O31 C31 1.5322 107.84 166.14 114.22 1.3189
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IC C3 O31 C31 C32 1.4362 114.22 -174.70 108.67 1.5288
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IC C32 O31 *C31 O32 1.5288 108.67 -179.80 126.24 1.2203
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IC O31 C31 C32 C33 1.3189 108.67 -167.94 112.47 1.5443
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IC C33 C31 *C32 H2X 1.5443 112.47 -121.71 107.41 1.1092
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IC H2X C31 *C32 H2Y 1.1092 107.41 -116.85 107.91 1.1098
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IC C31 C32 C33 C34 1.5288 112.47 179.46 112.33 1.5340
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IC C34 C32 *C33 H3X 1.5340 112.33 -120.43 109.16 1.1152
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IC H3X C32 *C33 H3Y 1.1152 109.16 -117.67 110.02 1.1133
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IC C32 C33 C34 C35 1.5443 112.33 -176.69 112.31 1.5344
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IC C35 C33 *C34 H4X 1.5344 112.31 -122.05 109.68 1.1126
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IC H4X C33 *C34 H4Y 1.1126 109.68 -117.48 108.87 1.1140
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IC C33 C34 C35 C36 1.5340 112.31 175.27 112.83 1.5344
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IC C36 C34 *C35 H5X 1.5344 112.83 -120.53 108.69 1.1140
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IC H5X C34 *C35 H5Y 1.1140 108.69 -117.22 109.46 1.1123
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IC C34 C35 C36 C37 1.5344 112.83 -177.21 112.46 1.5347
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IC C37 C35 *C36 H6X 1.5347 112.46 -121.92 109.58 1.1126
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IC H6X C35 *C36 H6Y 1.1126 109.58 -117.43 108.81 1.1138
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IC C35 C36 C37 C38 1.5344 112.46 176.32 112.59 1.5343
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IC C38 C36 *C37 H7X 1.5343 112.59 -120.81 108.90 1.1137
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IC H7X C36 *C37 H7Y 1.1137 108.90 -117.41 109.31 1.1128
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IC C36 C37 C38 C39 1.5347 112.59 -178.70 112.72 1.5347
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IC C39 C37 *C38 H8X 1.5347 112.72 -121.68 109.25 1.1130
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IC H8X C37 *C38 H8Y 1.1130 109.25 -117.35 108.93 1.1136
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IC C37 C38 C39 C310 1.5343 112.72 179.00 112.44 1.5346
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IC C310 C38 *C39 H9X 1.5346 112.44 -121.08 109.08 1.1133
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IC H9X C38 *C39 H9Y 1.1133 109.08 -117.47 109.24 1.1129
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IC C38 C39 C310 C311 1.5347 112.44 -179.02 112.83 1.5338
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IC C311 C39 *C310 H10X 1.5338 112.83 -121.47 109.09 1.1131
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IC H10X C39 *C310 H10Y 1.1131 109.09 -117.30 109.04 1.1134
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IC C39 C310 C311 C312 1.5346 112.83 -179.46 113.19 1.5308
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IC C312 C310 *C311 H11X 1.5308 113.19 -121.59 108.75 1.1142
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IC H11X C310 *C311 H11Y 1.1142 108.75 -116.77 108.84 1.1140
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IC C310 C311 C312 H12X 1.5338 113.19 60.40 110.44 1.1113
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IC H12X C311 *C312 H12Y 1.1113 110.44 -119.80 110.43 1.1114
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IC H12X C311 *C312 H12Z 1.1113 110.44 120.09 110.66 1.1113
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RESI DLPC 0.00 ! 2,3 dilauroyl-D-glycero-1-Phosphatidylcholine
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!
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! R1 - CH2
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! | (angles and atom names from Sundaralingam)
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! R2 - CH
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! |
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! CH2 - PO4 - CH2 - CH2 - N(CH3)3
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!
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! Polar Head and glycerol backbone
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GROUP ! H15B
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ATOM N NTL -0.60 ! |
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ATOM C13 CTL5 -0.35 ! H15A-C15-H15C
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ATOM H13A HL 0.25 ! |
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ATOM H13B HL 0.25 ! H13B | H14A
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ATOM H13C HL 0.25 ! | | |
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ATOM C14 CTL5 -0.35 !H13A-C13----N----C14-H14B (+)
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ATOM H14A HL 0.25 ! | | |
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ATOM H14B HL 0.25 ! H13C | H14C
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ATOM H14C HL 0.25 ! |
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ATOM C15 CTL5 -0.35 ! |
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ATOM H15A HL 0.25 ! | alpha6
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ATOM H15B HL 0.25 ! |
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ATOM H15C HL 0.25 ! |
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ATOM C12 CTL2 -0.10 ! H12A--C12---H12B
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ATOM H12A HL 0.25 ! |
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ATOM H12B HL 0.25 ! |
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GROUP ! alpha5
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ATOM C11 CTL2 -0.08 ! |
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ATOM H11A HAL2 0.09 ! H11A--C11---H11B
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ATOM H11B HAL2 0.09 ! | alpha4
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ATOM P PL 1.50 ! (-) O13 O12
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ATOM O13 O2L -0.78 ! \ / alpha3
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ATOM O14 O2L -0.78 ! P (+)
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ATOM O11 OSLP -0.57 ! / \ alpha2
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ATOM O12 OSLP -0.57 ! (-) O14 O11
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ATOM C1 CTL2 -0.08 ! | alpha1
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ATOM HA HAL2 0.09 ! HA---C1---HB
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ATOM HB HAL2 0.09 ! | theta1
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GROUP ! |
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ATOM C2 CTL1 0.17 ! HS---C2- - - - - - -
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ATOM HS HAL1 0.09 ! | beta1 |
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ATOM O21 OSL -0.49 ! O22 O21 theta3
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ATOM C21 CL 0.90 ! \\ / beta2 |
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ATOM O22 OBL -0.63 ! C21
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ATOM C22 CTL2 -0.22 ! | beta3 |
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ATOM H2R HAL2 0.09 ! H2R---C22---H2S
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ATOM H2S HAL2 0.09 ! | |
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GROUP ! beta4
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ATOM C3 CTL2 0.08 ! | |
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ATOM HX HAL2 0.09 ! HX---C3---HY
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ATOM HY HAL2 0.09 ! | | gamma1
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ATOM O31 OSL -0.49 ! O32 O31
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ATOM C31 CL 0.90 ! | \\ / gamma2
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ATOM O32 OBL -0.63 ! C31
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ATOM C32 CTL2 -0.22 ! | | gamma3
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ATOM H2X HAL2 0.09 ! H2X---C32---H2Y
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ATOM H2Y HAL2 0.09 ! | |
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GROUP ! gamma4
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ATOM C23 CTL2 -0.18 ! | |
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ATOM H3R HAL2 0.09 ! H3R ---C23---H3S
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ATOM H3S HAL2 0.09 ! | |
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GROUP !
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ATOM C24 CTL2 -0.18 ! |
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ATOM H4R HAL2 0.09 ! H4R ---C24---H4S |
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ATOM H4S HAL2 0.09 ! |
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GROUP !
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ATOM C25 CTL2 -0.18 ! | |
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ATOM H5R HAL2 0.09 ! H5R ---C25---H5S
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ATOM H5S HAL2 0.09 ! | |
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GROUP !
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ATOM C26 CTL2 -0.18 ! |
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ATOM H6R HAL2 0.09 ! H6R ---C26---H6S |
|
|
ATOM H6S HAL2 0.09 ! |
|
|
GROUP !
|
|
ATOM C27 CTL2 -0.18 ! | |
|
|
ATOM H7R HAL2 0.09 ! H7R ---C27---H7S
|
|
ATOM H7S HAL2 0.09 ! | |
|
|
GROUP !
|
|
ATOM C28 CTL2 -0.18 ! |
|
|
ATOM H8R HAL2 0.09 ! H8R ---C28---H8S |
|
|
ATOM H8S HAL2 0.09 ! |
|
|
GROUP !
|
|
ATOM C29 CTL2 -0.18 ! | |
|
|
ATOM H9R HAL2 0.09 ! H9R ---C29---H9S
|
|
ATOM H9S HAL2 0.09 ! | |
|
|
GROUP !
|
|
ATOM C210 CTL2 -0.18 ! |
|
|
ATOM H10R HAL2 0.09 ! H10R---C210--H10S |
|
|
ATOM H10S HAL2 0.09 ! |
|
|
GROUP !
|
|
ATOM C211 CTL2 -0.18 ! | |
|
|
ATOM H11R HAL2 0.09 ! H11R---C211--H11S
|
|
ATOM H11S HAL2 0.09 ! | |
|
|
GROUP !
|
|
ATOM C212 CTL3 -0.27 ! |
|
|
ATOM H12R HAL3 0.09 ! H12R---C212--H12S |
|
|
ATOM H12S HAL3 0.09 ! |
|
|
ATOM H12T HAL3 0.09 ! H12T |
|
|
GROUP !
|
|
ATOM C33 CTL2 -0.18 ! |
|
|
ATOM H3X HAL2 0.09 ! H3X ---C33---H3Y
|
|
ATOM H3Y HAL2 0.09 ! |
|
|
GROUP !
|
|
ATOM C34 CTL2 -0.18 ! |
|
|
ATOM H4X HAL2 0.09 ! H4X ---C34---H4Y
|
|
ATOM H4Y HAL2 0.09 ! |
|
|
GROUP !
|
|
ATOM C35 CTL2 -0.18 ! |
|
|
ATOM H5X HAL2 0.09 ! H5X ---C35---H5Y
|
|
ATOM H5Y HAL2 0.09 ! |
|
|
GROUP !
|
|
ATOM C36 CTL2 -0.18 ! |
|
|
ATOM H6X HAL2 0.09 ! H6X ---C36---H6Y
|
|
ATOM H6Y HAL2 0.09 ! |
|
|
GROUP !
|
|
ATOM C37 CTL2 -0.18 ! |
|
|
ATOM H7X HAL2 0.09 ! H7X ---C37---H7Y
|
|
ATOM H7Y HAL2 0.09 ! |
|
|
GROUP !
|
|
ATOM C38 CTL2 -0.18 ! |
|
|
ATOM H8X HAL2 0.09 ! H8X ---C38---H8Y
|
|
ATOM H8Y HAL2 0.09 ! |
|
|
GROUP !
|
|
ATOM C39 CTL2 -0.18 ! |
|
|
ATOM H9X HAL2 0.09 ! H9X ---C39---H9Y
|
|
ATOM H9Y HAL2 0.09 ! |
|
|
GROUP !
|
|
ATOM C310 CTL2 -0.18 ! |
|
|
ATOM H10X HAL2 0.09 ! H10X---C310--H10Y
|
|
ATOM H10Y HAL2 0.09 ! |
|
|
GROUP !
|
|
ATOM C311 CTL2 -0.18 ! |
|
|
ATOM H11X HAL2 0.09 ! H11X---C311--H11Y
|
|
ATOM H11Y HAL2 0.09 ! |
|
|
GROUP !
|
|
ATOM C312 CTL3 -0.27 ! |
|
|
ATOM H12X HAL3 0.09 ! H12X---C312--H12Y
|
|
ATOM H12Y HAL3 0.09 ! |
|
|
ATOM H12Z HAL3 0.09 ! H12Z
|
|
|
|
! Polar Head
|
|
BOND N C13 N C14 N C15
|
|
BOND C13 H13A C13 H13B C13 H13C
|
|
BOND C14 H14A C14 H14B C14 H14C
|
|
BOND C15 H15A C15 H15B C15 H15C
|
|
BOND N C12
|
|
BOND C12 H12A C12 H12B C12 C11
|
|
BOND C11 H11A C11 H11B C11 O12
|
|
BOND O12 P P O11 P O13 P O14
|
|
! Glycerol Backbone
|
|
BOND C1 HA C1 HB C1 C2 C1 O11
|
|
BOND C2 HS C2 C3 C2 O21
|
|
BOND C3 HX C3 HY C3 O31
|
|
! Chain #2
|
|
BOND O21 C21
|
|
BOND C21 C22
|
|
DOUBLE C21 O22
|
|
BOND C22 H2R C22 H2S C22 C23
|
|
BOND C23 H3R C23 H3S C23 C24
|
|
BOND C24 H4R C24 H4S C24 C25
|
|
BOND C25 H5R C25 H5S C25 C26
|
|
BOND C26 H6R C26 H6S C26 C27
|
|
BOND C27 H7R C27 H7S C27 C28
|
|
BOND C28 H8R C28 H8S C28 C29
|
|
BOND C29 H9R C29 H9S C29 C210
|
|
BOND C210 H10R C210 H10S C210 C211
|
|
BOND C211 H11R C211 H11S C211 C212
|
|
BOND C212 H12R C212 H12S C212 H12T
|
|
! Chain #3
|
|
BOND O31 C31
|
|
BOND C31 C32
|
|
DOUBLE C31 O32
|
|
BOND C32 H2X C32 H2Y C32 C33
|
|
BOND C33 H3X C33 H3Y C33 C34
|
|
BOND C34 H4X C34 H4Y C34 C35
|
|
BOND C35 H5X C35 H5Y C35 C36
|
|
BOND C36 H6X C36 H6Y C36 C37
|
|
BOND C37 H7X C37 H7Y C37 C38
|
|
BOND C38 H8X C38 H8Y C38 C39
|
|
BOND C39 H9X C39 H9Y C39 C310
|
|
BOND C310 H10X C310 H10Y C310 C311
|
|
BOND C311 H11X C311 H11Y C311 C312
|
|
BOND C312 H12X C312 H12Y C312 H12Z
|
|
|
|
IMPR C21 O21 C22 O22 C31 O31 C32 O32
|
|
|
|
!IC table from IC generate, minimized geometry
|
|
IC C13 N C12 C11 1.4966 111.24 166.28 118.98 1.5540
|
|
IC C13 C12 *N C14 1.4966 111.24 -121.31 109.70 1.5014
|
|
IC C13 C12 *N C15 1.4966 111.24 120.39 109.59 1.5032
|
|
IC C12 N C13 H13A 1.5282 111.24 -61.73 111.02 1.0824
|
|
IC H13A N *C13 H13B 1.0824 111.02 -119.31 110.03 1.0843
|
|
IC H13A N *C13 H13C 1.0824 111.02 121.33 110.99 1.0825
|
|
IC C12 N C14 H14A 1.5282 109.70 -175.08 112.24 1.0791
|
|
IC H14A N *C14 H14B 1.0791 112.24 -124.93 112.61 1.0781
|
|
IC H14A N *C14 H14C 1.0791 112.24 117.38 109.50 1.0986
|
|
IC C12 N C15 H15A 1.5282 109.59 -61.54 112.73 1.0781
|
|
IC H15A N *C15 H15B 1.0781 112.73 -124.99 112.40 1.0795
|
|
IC H15A N *C15 H15C 1.0781 112.73 117.76 109.79 1.0975
|
|
IC C11 N *C12 H12A 1.5540 118.98 -122.28 108.97 1.0812
|
|
IC H12A N *C12 H12B 1.0812 108.97 -117.10 108.29 1.0835
|
|
IC N C12 C11 O12 1.5282 118.98 60.04 111.29 1.4211
|
|
IC O12 C12 *C11 H11A 1.4211 111.29 -126.93 110.16 1.1157
|
|
IC H11A C12 *C11 H11B 1.1157 110.16 -114.93 108.04 1.1136
|
|
IC C12 C11 O12 P 1.5540 111.29 -112.41 123.03 1.5867
|
|
IC C11 O12 P O11 1.4211 123.03 -112.11 102.86 1.5750
|
|
IC O11 O12 *P O13 1.5750 102.86 -117.06 105.38 1.4772
|
|
IC O11 O12 *P O14 1.5750 102.86 117.53 108.43 1.4796
|
|
IC O12 P O11 C1 1.5867 102.86 -56.61 121.12 1.4309
|
|
IC P O11 C1 C2 1.5750 121.12 -83.15 112.71 1.5564
|
|
IC C2 O11 *C1 HA 1.5564 112.71 -117.95 107.87 1.1127
|
|
IC HA O11 *C1 HB 1.1127 107.87 -117.85 112.30 1.1145
|
|
IC O11 C1 C2 C3 1.4309 112.71 -172.05 111.41 1.5541
|
|
IC C3 C1 *C2 O21 1.5541 111.41 122.05 108.04 1.4389
|
|
IC C3 C1 *C2 HS 1.5541 111.41 -118.42 106.92 1.1167
|
|
IC C1 C2 O21 C21 1.5564 108.04 158.54 115.01 1.3183
|
|
IC C2 O21 C21 C22 1.4389 115.01 -173.62 109.25 1.5301
|
|
IC C22 O21 *C21 O22 1.5301 109.25 -179.40 126.05 1.2181
|
|
IC O21 C21 C22 C23 1.3183 109.25 -117.90 111.70 1.5446
|
|
IC C23 C21 *C22 H2R 1.5446 111.70 -120.98 107.48 1.1089
|
|
IC H2R C21 *C22 H2S 1.1089 107.48 -117.26 108.89 1.1098
|
|
IC C1 C2 C3 O31 1.5564 111.41 -53.99 110.37 1.4448
|
|
IC O31 C2 *C3 HX 1.4448 110.37 -121.24 109.56 1.1120
|
|
IC HX C2 *C3 HY 1.1120 109.56 -116.88 106.08 1.1171
|
|
IC C2 C3 O31 C31 1.5541 110.37 157.10 114.49 1.3276
|
|
IC C3 O31 C31 C32 1.4448 114.49 -179.05 109.34 1.5276
|
|
IC C32 O31 *C31 O32 1.5276 109.34 178.85 125.77 1.2163
|
|
IC O31 C31 C32 C33 1.3276 109.34 -71.25 112.33 1.5453
|
|
IC C33 C31 *C32 H2X 1.5453 112.33 -121.91 107.83 1.1087
|
|
IC H2X C31 *C32 H2Y 1.1087 107.83 -117.09 107.48 1.1098
|
|
IC C21 C22 C23 C24 1.5301 111.70 174.22 112.39 1.5364
|
|
IC C24 C22 *C23 H3R 1.5364 112.39 -120.52 108.74 1.1143
|
|
IC H3R C22 *C23 H3S 1.1143 108.74 -117.72 109.66 1.1144
|
|
IC C22 C23 C24 C25 1.5446 112.39 176.17 113.71 1.5389
|
|
IC C25 C23 *C24 H4R 1.5389 113.71 -121.29 108.85 1.1139
|
|
IC H4R C23 *C24 H4S 1.1139 108.85 -117.02 108.83 1.1137
|
|
IC C23 C24 C25 C26 1.5364 113.71 58.19 113.57 1.5361
|
|
IC C26 C24 *C25 H5R 1.5361 113.57 -121.29 108.91 1.1134
|
|
IC H5R C24 *C25 H5S 1.1134 108.91 -117.11 108.87 1.1132
|
|
IC C24 C25 C26 C27 1.5389 113.57 178.62 113.16 1.5366
|
|
IC C27 C25 *C26 H6R 1.5366 113.16 -122.19 109.43 1.1127
|
|
IC H6R C25 *C26 H6S 1.1127 109.43 -117.10 108.68 1.1096
|
|
IC C25 C26 C27 C28 1.5361 113.16 174.50 113.47 1.5400
|
|
IC C28 C26 *C27 H7R 1.5400 113.47 -122.95 110.10 1.1120
|
|
IC H7R C26 *C27 H7S 1.1120 110.10 -116.75 107.49 1.1142
|
|
IC C26 C27 C28 C29 1.5366 113.47 -95.83 114.71 1.5424
|
|
IC C29 C27 *C28 H8R 1.5424 114.71 -118.57 107.61 1.1152
|
|
IC H8R C27 *C28 H8S 1.1152 107.61 -116.24 109.93 1.1111
|
|
IC C27 C28 C29 C210 1.5400 114.71 63.13 115.93 1.5407
|
|
IC C210 C28 *C29 H9R 1.5407 115.93 -121.53 108.05 1.1138
|
|
IC H9R C28 *C29 H9S 1.1138 108.05 -115.66 108.55 1.1127
|
|
IC C28 C29 C210 C211 1.5424 115.93 62.76 115.20 1.5388
|
|
IC C211 C29 *C21 H10R 6.0255 16.54 100.54 10.30 5.9276
|
|
IC H10R C29 *C21 H10S 5.9276 10.30 -42.25 16.19 7.2059
|
|
IC C29 C210 C211 C212 1.5407 115.20 64.60 114.34 1.5319
|
|
IC C212 C210 *C21 H11R 7.2454 20.82 -38.90 18.34 5.6305
|
|
IC H11R C210 *C21 H11S 5.6305 18.34 64.37 16.79 5.3167
|
|
IC C210 C211 C212 H12R 1.5388 114.34 -64.54 110.77 1.1107
|
|
IC H12R C211 *C21 H12S 7.9945 7.88 89.82 10.46 7.8159
|
|
IC H12R C211 *C21 H12T 7.9945 7.88 40.24 16.78 7.0865
|
|
IC C31 C32 C33 C34 1.5276 112.33 -71.63 112.59 1.5348
|
|
IC C34 C32 *C33 H3X 1.5348 112.59 -119.64 108.68 1.1142
|
|
IC H3X C32 *C33 H3Y 1.1142 108.68 -117.31 110.23 1.1138
|
|
IC C32 C33 C34 C35 1.5453 112.59 178.52 112.65 1.5353
|
|
IC C35 C33 *C34 H4X 1.5353 112.65 -120.91 109.18 1.1129
|
|
IC H4X C33 *C34 H4Y 1.1129 109.18 -117.55 109.26 1.1133
|
|
IC C33 C34 C35 C36 1.5348 112.65 173.82 114.44 1.5403
|
|
IC C36 C34 *C35 H5X 1.5403 114.44 -121.24 108.76 1.1138
|
|
IC H5X C34 *C35 H5Y 1.1138 108.76 -116.91 108.64 1.1138
|
|
IC C34 C35 C36 C37 1.5353 114.44 58.04 114.79 1.5396
|
|
IC C37 C35 *C36 H6X 1.5396 114.79 -123.72 109.93 1.1120
|
|
IC H6X C35 *C36 H6Y 1.1120 109.93 -116.21 107.23 1.1147
|
|
IC C35 C36 C37 C38 1.5403 114.79 -96.72 113.37 1.5384
|
|
IC C38 C36 *C37 H7X 1.5384 113.37 124.26 109.66 1.1114
|
|
IC H7X C36 *C37 H7Y 1.1114 109.66 116.90 108.33 1.1150
|
|
IC C36 C37 C38 C39 1.5396 113.37 -176.98 113.66 1.5393
|
|
IC C39 C37 *C38 H8X 1.5393 113.66 -123.13 110.21 1.1107
|
|
IC H8X C37 *C38 H8Y 1.1107 110.21 -116.72 108.12 1.1141
|
|
IC C37 C38 C39 C310 1.5384 113.66 -67.32 114.98 1.5412
|
|
IC C310 C38 *C39 H9X 1.5412 114.98 121.99 108.65 1.1131
|
|
IC H9X C38 *C39 H9Y 1.1131 108.65 116.07 108.54 1.1129
|
|
IC C38 C39 C310 C311 1.5393 114.98 -59.10 115.15 1.5391
|
|
IC C311 C39 *C31 H10X 4.3520 21.08 -62.16 20.70 5.5478
|
|
IC H10X C39 *C31 H10Y 5.5478 20.70 44.35 19.66 6.4331
|
|
IC C39 C310 C311 C312 1.5412 115.15 -56.76 114.89 1.5327
|
|
IC C312 C310 *C31 H11X 4.8312 27.76 25.46 5.09 3.4146
|
|
IC H11X C310 *C31 H11Y 3.4146 5.09 -91.07 21.38 4.4060
|
|
IC C310 C311 C312 H12X 1.5391 114.89 -57.58 110.52 1.1109
|
|
IC H12X C311 *C31 H12Y 5.8485 18.17 43.95 25.29 5.0871
|
|
IC H12X C311 *C31 H12Z 5.8485 18.17 0.07 29.12 4.3175
|
|
|
|
RESI DLPE 0.00 ! 2,3 dilauroyl-D-glycero-1-Phosphatidylethanolamine
|
|
!
|
|
! R1 - CH2
|
|
! | (angles and atom names from Sundaralingam)
|
|
! R2 - CH
|
|
! |
|
|
! CH2 - PO4 - CH2 - CH2 - NH3
|
|
!
|
|
! Polar Head and glycerol backbone
|
|
GROUP !
|
|
ATOM N NH3L -0.30 ! HN2
|
|
ATOM HN1 HCL 0.33 ! |
|
|
ATOM HN2 HCL 0.33 ! (+) HN1---N---HN3
|
|
ATOM HN3 HCL 0.33 ! |
|
|
ATOM C12 CTL2 0.13 ! |
|
|
ATOM H12A HAL2 0.09 ! H12A--C12---H12B
|
|
ATOM H12B HAL2 0.09 ! |
|
|
GROUP ! | alpha5
|
|
ATOM C11 CTL2 -0.08 ! |
|
|
ATOM H11A HAL2 0.09 ! H11A--C11---H11B
|
|
ATOM H11B HAL2 0.09 ! | alpha4
|
|
ATOM P PL 1.50 ! (-) O13 O12
|
|
ATOM O13 O2L -0.78 ! \ / alpha3
|
|
ATOM O14 O2L -0.78 ! P (+)
|
|
ATOM O11 OSLP -0.57 ! / \ alpha2
|
|
ATOM O12 OSLP -0.57 ! (-) O14 O11
|
|
ATOM C1 CTL2 -0.08 ! | alpha1
|
|
ATOM HA HAL2 0.09 ! HA---C1---HB
|
|
ATOM HB HAL2 0.09 ! | theta1
|
|
GROUP ! |
|
|
ATOM C2 CTL1 0.17 ! HS---C2- - - - - - -
|
|
ATOM HS HAL1 0.09 ! | beta1 |
|
|
ATOM O21 OSL -0.49 ! O22 O21 theta3
|
|
ATOM C21 CL 0.90 ! \\ / beta2 |
|
|
ATOM O22 OBL -0.63 ! C21
|
|
ATOM C22 CTL2 -0.22 ! | beta3 |
|
|
ATOM H2R HAL2 0.09 ! H2R---C22---H2S
|
|
ATOM H2S HAL2 0.09 ! | |
|
|
GROUP ! beta4
|
|
ATOM C3 CTL2 0.08 ! | |
|
|
ATOM HX HAL2 0.09 ! HX---C3---HY
|
|
ATOM HY HAL2 0.09 ! | | gamma1
|
|
ATOM O31 OSL -0.49 ! O32 O31
|
|
ATOM C31 CL 0.90 ! | \\ / gamma2
|
|
ATOM O32 OBL -0.63 ! C31
|
|
ATOM C32 CTL2 -0.22 ! | | gamma3
|
|
ATOM H2X HAL2 0.09 ! H2X---C32---H2Y
|
|
ATOM H2Y HAL2 0.09 ! | |
|
|
GROUP ! gamma4
|
|
ATOM C23 CTL2 -0.18 ! | |
|
|
ATOM H3R HAL2 0.09 ! H3R ---C23---H3S
|
|
ATOM H3S HAL2 0.09 ! | |
|
|
GROUP !
|
|
ATOM C24 CTL2 -0.18 ! |
|
|
ATOM H4R HAL2 0.09 ! H4R ---C24---H4S |
|
|
ATOM H4S HAL2 0.09 ! |
|
|
GROUP !
|
|
ATOM C25 CTL2 -0.18 ! | |
|
|
ATOM H5R HAL2 0.09 ! H5R ---C25---H5S
|
|
ATOM H5S HAL2 0.09 ! | |
|
|
GROUP !
|
|
ATOM C26 CTL2 -0.18 ! |
|
|
ATOM H6R HAL2 0.09 ! H6R ---C26---H6S |
|
|
ATOM H6S HAL2 0.09 ! |
|
|
GROUP !
|
|
ATOM C27 CTL2 -0.18 ! | |
|
|
ATOM H7R HAL2 0.09 ! H7R ---C27---H7S
|
|
ATOM H7S HAL2 0.09 ! | |
|
|
GROUP !
|
|
ATOM C28 CTL2 -0.18 ! |
|
|
ATOM H8R HAL2 0.09 ! H8R ---C28---H8S |
|
|
ATOM H8S HAL2 0.09 ! |
|
|
GROUP !
|
|
ATOM C29 CTL2 -0.18 ! | |
|
|
ATOM H9R HAL2 0.09 ! H9R ---C29---H9S
|
|
ATOM H9S HAL2 0.09 ! | |
|
|
GROUP !
|
|
ATOM C210 CTL2 -0.18 ! |
|
|
ATOM H10R HAL2 0.09 ! H10R---C210--H10S |
|
|
ATOM H10S HAL2 0.09 ! |
|
|
GROUP !
|
|
ATOM C211 CTL2 -0.18 ! | |
|
|
ATOM H11R HAL2 0.09 ! H11R---C211--H11S
|
|
ATOM H11S HAL2 0.09 ! | |
|
|
GROUP !
|
|
ATOM C212 CTL3 -0.27 ! |
|
|
ATOM H12R HAL3 0.09 ! H12R---C212--H12S |
|
|
ATOM H12S HAL3 0.09 ! |
|
|
ATOM H12T HAL3 0.09 ! H12T |
|
|
GROUP !
|
|
ATOM C33 CTL2 -0.18 ! |
|
|
ATOM H3X HAL2 0.09 ! H3X ---C33---H3Y
|
|
ATOM H3Y HAL2 0.09 ! |
|
|
GROUP !
|
|
ATOM C34 CTL2 -0.18 ! |
|
|
ATOM H4X HAL2 0.09 ! H4X ---C34---H4Y
|
|
ATOM H4Y HAL2 0.09 ! |
|
|
GROUP !
|
|
ATOM C35 CTL2 -0.18 ! |
|
|
ATOM H5X HAL2 0.09 ! H5X ---C35---H5Y
|
|
ATOM H5Y HAL2 0.09 ! |
|
|
GROUP !
|
|
ATOM C36 CTL2 -0.18 ! |
|
|
ATOM H6X HAL2 0.09 ! H6X ---C36---H6Y
|
|
ATOM H6Y HAL2 0.09 ! |
|
|
GROUP !
|
|
ATOM C37 CTL2 -0.18 ! |
|
|
ATOM H7X HAL2 0.09 ! H7X ---C37---H7Y
|
|
ATOM H7Y HAL2 0.09 ! |
|
|
GROUP !
|
|
ATOM C38 CTL2 -0.18 ! |
|
|
ATOM H8X HAL2 0.09 ! H8X ---C38---H8Y
|
|
ATOM H8Y HAL2 0.09 ! |
|
|
GROUP !
|
|
ATOM C39 CTL2 -0.18 ! |
|
|
ATOM H9X HAL2 0.09 ! H9X ---C39---H9Y
|
|
ATOM H9Y HAL2 0.09 ! |
|
|
GROUP !
|
|
ATOM C310 CTL2 -0.18 ! |
|
|
ATOM H10X HAL2 0.09 ! H10X---C310--H10Y
|
|
ATOM H10Y HAL2 0.09 ! |
|
|
GROUP !
|
|
ATOM C311 CTL2 -0.18 ! |
|
|
ATOM H11X HAL2 0.09 ! H11X---C311--H11Y
|
|
ATOM H11Y HAL2 0.09 ! |
|
|
GROUP !
|
|
ATOM C312 CTL3 -0.27 ! |
|
|
ATOM H12X HAL3 0.09 ! H12X---C312--H12Y
|
|
ATOM H12Y HAL3 0.09 ! |
|
|
ATOM H12Z HAL3 0.09 ! H12Z
|
|
|
|
! Polar Head
|
|
BOND N HN1 N HN2 N HN3 N C12
|
|
BOND C12 H12A C12 H12B C12 C11
|
|
BOND C11 H11A C11 H11B C11 O12
|
|
BOND O12 P P O11 P O13 P O14
|
|
! Glycerol Backbone
|
|
BOND C1 HA C1 HB C1 C2 C1 O11
|
|
BOND C2 HS C2 C3 C2 O21
|
|
BOND C3 HX C3 HY C3 O31
|
|
! Chain #2
|
|
BOND O21 C21
|
|
BOND C21 C22
|
|
DOUBLE C21 O22
|
|
BOND C22 H2R C22 H2S C22 C23
|
|
BOND C23 H3R C23 H3S C23 C24
|
|
BOND C24 H4R C24 H4S C24 C25
|
|
BOND C25 H5R C25 H5S C25 C26
|
|
BOND C26 H6R C26 H6S C26 C27
|
|
BOND C27 H7R C27 H7S C27 C28
|
|
BOND C28 H8R C28 H8S C28 C29
|
|
BOND C29 H9R C29 H9S C29 C210
|
|
BOND C210 H10R C210 H10S C210 C211
|
|
BOND C211 H11R C211 H11S C211 C212
|
|
BOND C212 H12R C212 H12S C212 H12T
|
|
! Chain #3
|
|
BOND O31 C31
|
|
BOND C31 C32
|
|
DOUBLE C31 O32
|
|
BOND C32 H2X C32 H2Y C32 C33
|
|
BOND C33 H3X C33 H3Y C33 C34
|
|
BOND C34 H4X C34 H4Y C34 C35
|
|
BOND C35 H5X C35 H5Y C35 C36
|
|
BOND C36 H6X C36 H6Y C36 C37
|
|
BOND C37 H7X C37 H7Y C37 C38
|
|
BOND C38 H8X C38 H8Y C38 C39
|
|
BOND C39 H9X C39 H9Y C39 C310
|
|
BOND C310 H10X C310 H10Y C310 C311
|
|
BOND C311 H11X C311 H11Y C311 C312
|
|
BOND C312 H12X C312 H12Y C312 H12Z
|
|
|
|
IMPR C21 O21 C22 O22 C31 O31 C32 O32
|
|
|
|
!IC table from IC generate, minimized geometry
|
|
IC N C12 C11 O12 1.5081 111.59 -73.10 113.26 1.4276
|
|
IC C11 N *C12 H12A 1.5457 111.59 -120.62 107.97 1.1100
|
|
IC HN1 C12 *N HN2 1.0538 110.27 -125.06 113.96 1.0325
|
|
IC HN1 C12 *N HN3 1.0538 110.27 115.83 105.31 1.0629
|
|
IC HN1 N C12 C11 1.0538 110.27 -58.43 111.59 1.5457
|
|
IC H12A N *C12 H12B 1.1100 107.97 -118.48 107.57 1.1089
|
|
IC O12 C12 *C11 H11A 1.4276 113.26 -118.43 107.57 1.1140
|
|
IC H11A C12 *C11 H11B 1.1140 107.57 -115.51 110.35 1.1121
|
|
IC C12 C11 O12 P 1.5457 113.26 73.21 123.11 1.5821
|
|
IC C11 O12 P O11 1.4276 123.11 34.25 100.92 1.5725
|
|
IC O11 O12 *P O13 1.5725 100.92 118.29 112.02 1.4695
|
|
IC O11 O12 *P O14 1.5725 100.92 -108.59 105.98 1.4820
|
|
IC O12 P O11 C1 1.5821 100.92 93.08 123.05 1.4250
|
|
IC P O11 C1 C2 1.5725 123.05 -158.55 108.93 1.5522
|
|
IC C2 O11 *C1 HA 1.5522 108.93 -118.72 109.36 1.1135
|
|
IC HA O11 *C1 HB 1.1135 109.36 -119.33 112.35 1.1156
|
|
IC O11 C1 C2 C3 1.4250 108.93 -50.37 110.31 1.5644
|
|
IC C3 C1 *C2 O21 1.5644 110.31 122.15 109.56 1.4463 !defines S chirality
|
|
IC C3 C1 *C2 HS 1.5644 110.31 -116.40 109.18 1.1165 !defines S chirality
|
|
IC C1 C2 O21 C21 1.5522 109.56 79.76 113.36 1.3301
|
|
IC C2 O21 C21 C22 1.4463 113.36 -171.78 109.82 1.5286
|
|
IC C22 O21 *C21 O22 1.5286 109.82 179.59 125.69 1.2157
|
|
IC O21 C21 C22 C23 1.3301 109.82 -96.56 112.64 1.5461
|
|
IC C23 C21 *C22 H2R 1.5461 112.64 -119.55 106.22 1.1113
|
|
IC H2R C21 *C22 H2S 1.1113 106.22 -116.80 109.41 1.1071
|
|
IC C1 C2 C3 O31 1.5522 110.31 153.88 112.56 1.4435
|
|
IC O31 C2 *C3 HX 1.4435 112.56 -125.97 110.32 1.1120
|
|
IC HX C2 *C3 HY 1.1120 110.32 -114.28 106.98 1.1128
|
|
IC C2 C3 O31 C31 1.5644 112.56 -90.79 115.60 1.3262
|
|
IC C3 O31 C31 C32 1.4435 115.60 169.19 109.07 1.5269
|
|
IC C32 O31 *C31 O32 1.5269 109.07 -178.13 126.32 1.2224
|
|
IC O31 C31 C32 C33 1.3262 109.07 105.25 113.97 1.5441
|
|
IC C33 C31 *C32 H2X 1.5441 113.97 -122.05 108.45 1.1103
|
|
IC H2X C31 *C32 H2Y 1.1103 108.45 -116.70 107.29 1.1094
|
|
IC C21 C22 C23 C24 1.5286 112.64 72.21 112.51 1.5338
|
|
IC C24 C22 *C23 H3R 1.5338 112.51 -123.50 110.52 1.1136
|
|
IC H3R C22 *C23 H3S 1.1136 110.52 -117.13 108.24 1.1150
|
|
IC C22 C23 C24 C25 1.5461 112.51 173.89 113.24 1.5353
|
|
IC C25 C23 *C24 H4R 1.5353 113.24 -120.86 108.78 1.1132
|
|
IC H4R C23 *C24 H4S 1.1132 108.78 -117.56 109.21 1.1134
|
|
IC C23 C24 C25 C26 1.5338 113.24 -179.11 112.15 1.5349
|
|
IC C26 C24 *C25 H5R 1.5349 112.15 -121.41 109.36 1.1133
|
|
IC H5R C24 *C25 H5S 1.1133 109.36 -117.59 109.16 1.1133
|
|
IC C24 C25 C26 C27 1.5353 112.15 177.84 113.48 1.5342
|
|
IC C27 C25 *C26 H6R 1.5342 113.48 -121.24 108.98 1.1132
|
|
IC H6R C25 *C26 H6S 1.1132 108.98 -117.52 109.02 1.1130
|
|
IC C25 C26 C27 C28 1.5349 113.48 -179.41 112.03 1.5353
|
|
IC C28 C26 *C27 H7R 1.5353 112.03 -121.20 109.25 1.1132
|
|
IC H7R C26 *C27 H7S 1.1132 109.25 -117.63 109.28 1.1130
|
|
IC C26 C27 C28 C29 1.5342 112.03 -179.77 113.13 1.5342
|
|
IC C29 C27 *C28 H8R 1.5342 113.13 -121.43 109.07 1.1131
|
|
IC H8R C27 *C28 H8S 1.1131 109.07 -117.27 109.04 1.1132
|
|
IC C27 C28 C29 C210 1.5353 113.13 -179.80 112.43 1.5353
|
|
IC C210 C28 *C29 H9R 1.5353 112.43 -121.20 109.12 1.1132
|
|
IC H9R C28 *C29 H9S 1.1132 109.12 -117.50 109.24 1.1131
|
|
IC C28 C29 C210 C211 1.5342 112.43 -179.68 112.77 1.5338
|
|
IC C211 C29 *C210 H10R 1.5338 112.77 -121.35 109.16 1.1131
|
|
IC H10R C29 *C210 H10S 1.1131 109.16 -117.35 109.14 1.1132
|
|
IC C29 C210 C211 C212 1.5353 112.77 -179.85 113.38 1.5309
|
|
IC C212 C210 *C211 H11R 1.5309 113.38 -121.68 108.78 1.1141
|
|
IC H11R C210 *C211 H11S 1.1141 108.78 -116.64 108.78 1.1140
|
|
IC C210 C211 C212 H12R 1.5338 113.38 60.06 110.50 1.1112
|
|
IC H12R C211 *C212 H12S 1.1112 110.50 -119.88 110.53 1.1113
|
|
IC H12R C211 *C212 H12T 1.1112 110.50 120.06 110.61 1.1113
|
|
IC C31 C32 C33 C34 1.5269 113.97 -176.87 110.60 1.5345
|
|
IC C34 C32 *C33 H3X 1.5345 110.60 -121.15 110.42 1.1131
|
|
IC H3X C32 *C33 H3Y 1.1131 110.42 -119.02 109.90 1.1145
|
|
IC C32 C33 C34 C35 1.5441 110.60 178.15 113.68 1.5334
|
|
IC C35 C33 *C34 H4X 1.5334 113.68 -121.01 108.74 1.1141
|
|
IC H4X C33 *C34 H4Y 1.1141 108.74 -116.97 109.36 1.1132
|
|
IC C33 C34 C35 C36 1.5345 113.68 -177.06 111.90 1.5350
|
|
IC C36 C34 *C35 H5X 1.5350 111.90 -121.43 109.53 1.1127
|
|
IC H5X C34 *C35 H5Y 1.1127 109.53 -117.89 109.27 1.1134
|
|
IC C34 C35 C36 C37 1.5334 111.90 179.23 112.99 1.5340
|
|
IC C37 C35 *C36 H6X 1.5340 112.99 -121.08 108.94 1.1138
|
|
IC H6X C35 *C36 H6Y 1.1138 108.94 -117.23 109.34 1.1132
|
|
IC C35 C36 C37 C38 1.5350 112.99 -177.88 112.25 1.5344
|
|
IC C38 C36 *C37 H7X 1.5344 112.25 -121.43 109.33 1.1129
|
|
IC H7X C36 *C37 H7Y 1.1129 109.33 -117.59 109.16 1.1132
|
|
IC C36 C37 C38 C39 1.5340 112.25 179.64 112.89 1.5342
|
|
IC C39 C37 *C38 H8X 1.5342 112.89 -121.23 109.02 1.1134
|
|
IC H8X C37 *C38 H8Y 1.1134 109.02 -117.22 109.17 1.1131
|
|
IC C37 C38 C39 C310 1.5344 112.89 -179.25 112.43 1.5347
|
|
IC C310 C38 *C39 H9X 1.5347 112.43 -121.34 109.21 1.1130
|
|
IC H9X C38 *C39 H9Y 1.1130 109.21 -117.49 109.18 1.1132
|
|
IC C38 C39 C310 C311 1.5342 112.43 -179.94 112.73 1.5336
|
|
IC C311 C39 *C310 H10X 1.5336 112.73 -121.36 109.09 1.1132
|
|
IC H10X C39 *C310 H10Y 1.1132 109.09 -117.30 109.12 1.1130
|
|
IC C39 C310 C311 C312 1.5347 112.73 -179.76 113.35 1.5310
|
|
IC C312 C310 *C311 H11X 1.5310 113.35 -121.66 108.73 1.1141
|
|
IC H11X C310 *C311 H11Y 1.1141 108.73 -116.65 108.75 1.1141
|
|
IC C310 C311 C312 H12X 1.5336 113.35 60.17 110.49 1.1114
|
|
IC H12X C311 *C312 H12Y 1.1114 110.49 -119.95 110.51 1.1114
|
|
IC H12X C311 *C312 H12Z 1.1114 110.49 120.02 110.54 1.1114
|
|
|
|
RESI DLPS -1.00 ! 2,3 dilauroyl-D-glycero-1-Phosphatidylserine
|
|
!
|
|
! R1 - CH2
|
|
! | (-)
|
|
! R2 - CH CO2
|
|
! | (-) | (+)
|
|
! CH2 - PO4 - CH2 - CH - NH3
|
|
!
|
|
! Polar Head and glycerol backbone
|
|
GROUP !
|
|
ATOM N NH3L -0.30 ! HN2
|
|
ATOM HN1 HCL 0.33 ! |
|
|
ATOM HN2 HCL 0.33 ! |
|
|
ATOM HN3 HCL 0.33 ! |
|
|
ATOM C12 CTL1 0.21 ! (+) HN1---N---HN3
|
|
ATOM H12A HBL 0.10 ! |
|
|
GROUP ! | O13A (-)
|
|
ATOM C13 CCL 0.34 ! | ||
|
|
ATOM O13A OCL -0.67 ! H12A--C12----C13---O13B
|
|
ATOM O13B OCL -0.67 ! |
|
|
GROUP ! | alpha5
|
|
ATOM C11 CTL2 -0.08 ! |
|
|
ATOM H11A HAL2 0.09 ! H11A--C11---H11B
|
|
ATOM H11B HAL2 0.09 ! | alpha4
|
|
ATOM P PL 1.50 ! (-) O13 O12
|
|
ATOM O13 O2L -0.78 ! \ / alpha3
|
|
ATOM O14 O2L -0.78 ! P (+)
|
|
ATOM O12 OSLP -0.57 ! / \ alpha2
|
|
ATOM O11 OSLP -0.57 ! (-) O14 O11
|
|
ATOM C1 CTL2 -0.08 ! | alpha1
|
|
ATOM HA HAL2 0.09 ! HA---C1---HB
|
|
ATOM HB HAL2 0.09 ! | theta1
|
|
GROUP ! |
|
|
ATOM C2 CTL1 0.17 ! HS---C2--------------
|
|
ATOM HS HAL1 0.09 ! | beta1 |
|
|
ATOM O21 OSL -0.49 ! O22 O21 theta3
|
|
ATOM C21 CL 0.90 ! \\ / beta2 |
|
|
ATOM O22 OBL -0.63 ! C21 |
|
|
ATOM C22 CTL2 -0.22 ! | beta3 |
|
|
ATOM H2R HAL2 0.09 ! H2R---C22---H2S |
|
|
ATOM H2S HAL2 0.09 ! | |
|
|
GROUP ! | beta4 |
|
|
ATOM C3 CTL2 0.08 ! | |
|
|
ATOM HX HAL2 0.09 ! | HX---C3---HY
|
|
ATOM HY HAL2 0.09 ! | | gamma1
|
|
ATOM O31 OSL -0.49 ! | O32 O31
|
|
ATOM C31 CL 0.90 ! | \\ / gamma2
|
|
ATOM O32 OBL -0.63 ! | C31
|
|
ATOM C32 CTL2 -0.22 ! | | gamma3
|
|
ATOM H2X HAL2 0.09 ! | H2X---C32---H2Y
|
|
ATOM H2Y HAL2 0.09 ! | |
|
|
GROUP ! | | gamma4
|
|
ATOM C23 CTL2 -0.18 ! | |
|
|
ATOM H3R HAL2 0.09 ! H3R ---C23---H3S
|
|
ATOM H3S HAL2 0.09 ! | |
|
|
GROUP !
|
|
ATOM C24 CTL2 -0.18 ! |
|
|
ATOM H4R HAL2 0.09 ! H4R ---C24---H4S |
|
|
ATOM H4S HAL2 0.09 ! |
|
|
GROUP !
|
|
ATOM C25 CTL2 -0.18 ! | |
|
|
ATOM H5R HAL2 0.09 ! H5R ---C25---H5S
|
|
ATOM H5S HAL2 0.09 ! | |
|
|
GROUP !
|
|
ATOM C26 CTL2 -0.18 ! |
|
|
ATOM H6R HAL2 0.09 ! H6R ---C26---H6S |
|
|
ATOM H6S HAL2 0.09 ! |
|
|
GROUP !
|
|
ATOM C27 CTL2 -0.18 ! | |
|
|
ATOM H7R HAL2 0.09 ! H7R ---C27---H7S
|
|
ATOM H7S HAL2 0.09 ! | |
|
|
GROUP !
|
|
ATOM C28 CTL2 -0.18 ! |
|
|
ATOM H8R HAL2 0.09 ! H8R ---C28---H8S |
|
|
ATOM H8S HAL2 0.09 ! |
|
|
GROUP !
|
|
ATOM C29 CTL2 -0.18 ! | |
|
|
ATOM H9R HAL2 0.09 ! H9R ---C29---H9S
|
|
ATOM H9S HAL2 0.09 ! | |
|
|
GROUP !
|
|
ATOM C210 CTL2 -0.18 ! |
|
|
ATOM H10R HAL2 0.09 ! H10R---C210--H10S |
|
|
ATOM H10S HAL2 0.09 ! |
|
|
GROUP !
|
|
ATOM C211 CTL2 -0.18 ! | |
|
|
ATOM H11R HAL2 0.09 ! H11R---C211--H11S
|
|
ATOM H11S HAL2 0.09 ! | |
|
|
GROUP !
|
|
ATOM C212 CTL3 -0.27 ! |
|
|
ATOM H12R HAL3 0.09 ! H12R---C212--H12S |
|
|
ATOM H12S HAL3 0.09 ! |
|
|
ATOM H12T HAL3 0.09 ! H12T |
|
|
GROUP !
|
|
ATOM C33 CTL2 -0.18 ! |
|
|
ATOM H3X HAL2 0.09 ! H3X ---C33---H3Y
|
|
ATOM H3Y HAL2 0.09 ! |
|
|
GROUP !
|
|
ATOM C34 CTL2 -0.18 ! |
|
|
ATOM H4X HAL2 0.09 ! H4X ---C34---H4Y
|
|
ATOM H4Y HAL2 0.09 ! |
|
|
GROUP !
|
|
ATOM C35 CTL2 -0.18 ! |
|
|
ATOM H5X HAL2 0.09 ! H5X ---C35---H5Y
|
|
ATOM H5Y HAL2 0.09 ! |
|
|
GROUP !
|
|
ATOM C36 CTL2 -0.18 ! |
|
|
ATOM H6X HAL2 0.09 ! H6X ---C36---H6Y
|
|
ATOM H6Y HAL2 0.09 ! |
|
|
GROUP !
|
|
ATOM C37 CTL2 -0.18 ! |
|
|
ATOM H7X HAL2 0.09 ! H7X ---C37---H7Y
|
|
ATOM H7Y HAL2 0.09 ! |
|
|
GROUP !
|
|
ATOM C38 CTL2 -0.18 ! |
|
|
ATOM H8X HAL2 0.09 ! H8X ---C38---H8Y
|
|
ATOM H8Y HAL2 0.09 ! |
|
|
GROUP !
|
|
ATOM C39 CTL2 -0.18 ! |
|
|
ATOM H9X HAL2 0.09 ! H9X ---C39---H9Y
|
|
ATOM H9Y HAL2 0.09 ! |
|
|
GROUP !
|
|
ATOM C310 CTL2 -0.18 ! |
|
|
ATOM H10X HAL2 0.09 ! H10X---C310--H10Y
|
|
ATOM H10Y HAL2 0.09 ! |
|
|
GROUP !
|
|
ATOM C311 CTL2 -0.18 ! |
|
|
ATOM H11X HAL2 0.09 ! H11X---C311--H11Y
|
|
ATOM H11Y HAL2 0.09 ! |
|
|
GROUP !
|
|
ATOM C312 CTL3 -0.27 ! |
|
|
ATOM H12X HAL3 0.09 ! H12X---C312--H12Y
|
|
ATOM H12Y HAL3 0.09 ! |
|
|
ATOM H12Z HAL3 0.09 ! H12Z
|
|
|
|
! Polar Head
|
|
BOND N HN1 N HN2 N HN3 N C12
|
|
BOND O13B C13 C13 C12
|
|
DOUBLE C13 O13A
|
|
BOND C12 H12A C12 C11 C1 O11
|
|
BOND C11 H11A C11 H11B C11 O12
|
|
BOND O12 P P O11 P O13 P O14
|
|
! Glycerol Backbone
|
|
BOND C1 HA C1 HB C1 C2
|
|
BOND C2 HS C2 C3 C2 O21
|
|
BOND C3 HX C3 HY C3 O31
|
|
! Chain #2
|
|
BOND O21 C21
|
|
BOND C21 C22
|
|
DOUBLE C21 O22
|
|
BOND C22 H2R C22 H2S C22 C23
|
|
BOND C23 H3R C23 H3S C23 C24
|
|
BOND C24 H4R C24 H4S C24 C25
|
|
BOND C25 H5R C25 H5S C25 C26
|
|
BOND C26 H6R C26 H6S C26 C27
|
|
BOND C27 H7R C27 H7S C27 C28
|
|
BOND C28 H8R C28 H8S C28 C29
|
|
BOND C29 H9R C29 H9S C29 C210
|
|
BOND C210 H10R C210 H10S C210 C211
|
|
BOND C211 H11R C211 H11S C211 C212
|
|
BOND C212 H12R C212 H12S C212 H12T
|
|
! Chain #3
|
|
BOND O31 C31
|
|
BOND C31 C32
|
|
DOUBLE C31 O32
|
|
BOND C32 H2X C32 H2Y C32 C33
|
|
BOND C33 H3X C33 H3Y C33 C34
|
|
BOND C34 H4X C34 H4Y C34 C35
|
|
BOND C35 H5X C35 H5Y C35 C36
|
|
BOND C36 H6X C36 H6Y C36 C37
|
|
BOND C37 H7X C37 H7Y C37 C38
|
|
BOND C38 H8X C38 H8Y C38 C39
|
|
BOND C39 H9X C39 H9Y C39 C310
|
|
BOND C310 H10X C310 H10Y C310 C311
|
|
BOND C311 H11X C311 H11Y C311 C312
|
|
BOND C312 H12X C312 H12Y C312 H12Z
|
|
|
|
IMPR C21 O21 C22 O22 C31 O31 C32 O32 C13 C12 O13B O13A
|
|
|
|
!IC table from IC generate, minimized geometry
|
|
IC N C12 C11 O12 1.4891 109.93 64.23 111.52 1.4345
|
|
IC N C12 C13 O13B 1.4891 108.78 -175.98 117.97 1.2539
|
|
IC HN1 C12 *N HN2 1.0594 109.33 118.39 102.42 1.0478
|
|
IC HN1 C12 *N HN3 1.0594 109.33 -123.51 111.37 1.0290
|
|
IC HN1 N C12 C11 1.0594 109.33 -16.80 109.93 1.5580
|
|
IC C11 N *C12 C13 1.5580 109.93 -121.84 108.78 1.5424
|
|
IC C13 N *C12 H12A 1.5424 108.78 -117.79 109.18 1.0794
|
|
IC O13B C12 *C13 O13A 1.2539 117.97 178.90 118.13 1.2655
|
|
IC O12 C12 *C11 H11A 1.4345 111.52 -126.26 110.05 1.1169
|
|
IC H11A C12 *C11 H11B 1.1169 110.05 -115.34 107.30 1.1148
|
|
IC C12 C11 O12 P 1.5580 111.52 -99.98 122.21 1.5848
|
|
IC C11 O12 P O11 1.4345 122.21 -55.63 102.29 1.5789
|
|
IC O11 O12 *P O13 1.5789 102.29 -117.49 109.44 1.4730
|
|
IC O11 O12 *P O14 1.5789 102.29 114.26 105.55 1.4828
|
|
IC O12 P O11 C1 1.5848 102.29 -57.27 120.48 1.4322
|
|
IC P O11 C1 C2 1.5789 120.48 -87.79 112.61 1.5559
|
|
IC C2 O11 *C1 HA 1.5559 112.61 -118.54 108.31 1.1125
|
|
IC HA O11 *C1 HB 1.1125 108.31 -117.75 112.02 1.1146
|
|
IC O11 C1 C2 C3 1.4322 112.61 -179.46 111.68 1.5589
|
|
IC C3 C1 *C2 O21 1.5589 111.68 122.72 107.77 1.4403
|
|
IC C3 C1 *C2 HS 1.5589 111.68 -118.15 106.82 1.1170
|
|
IC C1 C2 O21 C21 1.5559 107.77 162.21 115.61 1.3150
|
|
IC C2 O21 C21 C22 1.4403 115.61 -174.15 108.52 1.5308
|
|
IC C22 O21 *C21 O22 1.5308 108.52 -178.93 126.48 1.2177
|
|
IC O21 C21 C22 C23 1.3150 108.52 -161.76 112.30 1.5451
|
|
IC C23 C21 *C22 H2R 1.5451 112.30 -121.50 107.45 1.1092
|
|
IC H2R C21 *C22 H2S 1.1092 107.45 -116.98 108.10 1.1093
|
|
IC C1 C2 C3 O31 1.5559 111.68 -52.51 110.63 1.4450
|
|
IC O31 C2 *C3 HX 1.4450 110.63 -119.21 108.84 1.1107
|
|
IC HX C2 *C3 HY 1.1107 108.84 -115.84 107.52 1.1153
|
|
IC C2 C3 O31 C31 1.5589 110.63 112.86 117.20 1.3272
|
|
IC C3 O31 C31 C32 1.4450 117.20 -168.35 109.07 1.5279
|
|
IC C32 O31 *C31 O32 1.5279 109.07 177.73 126.07 1.2164
|
|
IC O31 C31 C32 C33 1.3272 109.07 -74.25 112.64 1.5444
|
|
IC C33 C31 *C32 H2X 1.5444 112.64 -122.66 108.07 1.1084
|
|
IC H2X C31 *C32 H2Y 1.1084 108.07 -116.55 107.15 1.1113
|
|
IC C21 C22 C23 C24 1.5308 112.30 177.91 112.32 1.5359
|
|
IC C24 C22 *C23 H3R 1.5359 112.32 -121.07 108.67 1.1133
|
|
IC H3R C22 *C23 H3S 1.1133 108.67 -117.41 109.71 1.1143
|
|
IC C22 C23 C24 C25 1.5451 112.32 179.66 113.72 1.5385
|
|
IC C25 C23 *C24 H4R 1.5385 113.72 -121.18 108.53 1.1139
|
|
IC H4R C23 *C24 H4S 1.1139 108.53 -116.88 109.06 1.1131
|
|
IC C23 C24 C25 C26 1.5359 113.72 62.22 113.52 1.5367
|
|
IC C26 C24 *C25 H5R 1.5367 113.52 -121.83 109.08 1.1132
|
|
IC H5R C24 *C25 H5S 1.1132 109.08 -117.13 108.61 1.1135
|
|
IC C24 C25 C26 C27 1.5385 113.52 176.56 112.95 1.5368
|
|
IC C27 C25 *C26 H6R 1.5368 112.95 -121.36 109.02 1.1128
|
|
IC H6R C25 *C26 H6S 1.1128 109.02 -117.16 108.98 1.1100
|
|
IC C25 C26 C27 C28 1.5367 112.95 -179.20 113.93 1.5399
|
|
IC C28 C26 *C27 H7R 1.5399 113.93 -123.64 110.16 1.1113
|
|
IC H7R C26 *C27 H7S 1.1113 110.16 -116.59 107.25 1.1144
|
|
IC C26 C27 C28 C29 1.5368 113.93 -93.70 114.93 1.5420
|
|
IC C29 C27 *C28 H8R 1.5420 114.93 -118.47 107.45 1.1152
|
|
IC H8R C27 *C28 H8S 1.1152 107.45 -115.96 109.97 1.1105
|
|
IC C27 C28 C29 C210 1.5399 114.93 66.39 115.90 1.5399
|
|
IC C210 C28 *C29 H9R 1.5399 115.90 -122.16 108.40 1.1133
|
|
IC H9R C28 *C29 H9S 1.1133 108.40 -115.77 108.31 1.1129
|
|
IC C28 C29 C210 C211 1.5420 115.90 58.41 115.07 1.5388
|
|
IC C211 C29 *C21 H10R 6.3253 16.96 95.07 9.47 6.0286
|
|
IC H10R C29 *C21 H10S 6.0286 9.47 -36.77 15.90 7.3839
|
|
IC C29 C210 C211 C212 1.5399 115.07 62.51 114.55 1.5323
|
|
IC C212 C210 *C21 H11R 7.6123 19.62 -35.47 18.04 5.8989
|
|
IC H11R C210 *C21 H11S 5.8989 18.04 60.92 17.08 5.6654
|
|
IC C210 C211 C212 H12R 1.5388 114.55 -63.16 110.67 1.1109
|
|
IC H12R C211 *C21 H12S 8.3272 6.96 47.64 15.22 7.5216
|
|
IC H12R C211 *C21 H12T 8.3272 6.96 101.62 9.10 8.1865
|
|
IC C31 C32 C33 C34 1.5279 112.64 -75.87 112.70 1.5364
|
|
IC C34 C32 *C33 H3X 1.5364 112.70 -119.26 108.25 1.1151
|
|
IC H3X C32 *C33 H3Y 1.1151 108.25 -116.69 110.11 1.1123
|
|
IC C32 C33 C34 C35 1.5444 112.70 178.13 113.13 1.5382
|
|
IC C35 C33 *C34 H4X 1.5382 113.13 -123.33 110.68 1.1125
|
|
IC H4X C33 *C34 H4Y 1.1125 110.68 -116.62 107.51 1.1143
|
|
IC C33 C34 C35 C36 1.5364 113.13 -99.87 114.17 1.5392
|
|
IC C36 C34 *C35 H5X 1.5392 114.17 -119.78 108.39 1.1145
|
|
IC H5X C34 *C35 H5Y 1.1145 108.39 -116.66 109.33 1.1122
|
|
IC C34 C35 C36 C37 1.5382 114.17 58.34 114.39 1.5358
|
|
IC C37 C35 *C36 H6X 1.5358 114.39 -121.49 108.81 1.1134
|
|
IC H6X C35 *C36 H6Y 1.1134 108.81 -116.81 108.64 1.1131
|
|
IC C35 C36 C37 C38 1.5392 114.39 177.41 112.36 1.5361
|
|
IC C38 C36 *C37 H7X 1.5361 112.36 -121.51 109.38 1.1127
|
|
IC H7X C36 *C37 H7Y 1.1127 109.38 -117.65 108.97 1.1127
|
|
IC C36 C37 C38 C39 1.5358 112.36 -179.01 113.81 1.5389
|
|
IC C39 C37 *C38 H8X 1.5389 113.81 -122.34 109.05 1.1122
|
|
IC H8X C37 *C38 H8Y 1.1122 109.05 -116.63 108.59 1.1131
|
|
IC C37 C38 C39 C310 1.5361 113.81 -60.02 115.00 1.5410
|
|
IC C310 C38 *C39 H9X 1.5410 115.00 121.40 108.49 1.1136
|
|
IC H9X C38 *C39 H9Y 1.1136 108.49 116.27 108.68 1.1127
|
|
IC C38 C39 C310 C311 1.5389 115.00 -56.60 115.12 1.5388
|
|
IC C311 C39 *C31 H10X 5.1057 25.95 -55.74 21.34 5.7488
|
|
IC H10X C39 *C31 H10Y 5.7488 21.34 -12.53 13.96 4.1024
|
|
IC C39 C310 C311 C312 1.5410 115.12 -57.44 114.57 1.5324
|
|
IC C312 C310 *C31 H11X 6.5942 20.77 20.50 25.40 4.6121
|
|
IC H11X C310 *C31 H11Y 4.6121 25.40 -52.28 25.06 4.8387
|
|
IC C310 C311 C312 H12X 1.5388 114.57 -55.45 110.37 1.1106
|
|
IC H12X C311 *C31 H12Y 7.2220 5.07 -173.55 9.39 7.0599
|
|
IC H12X C311 *C31 H12Z 7.2220 5.07 102.38 12.47 6.8714
|
|
|
|
RESI DLPA -1.00 ! 2,3 dilauroyl-D-glycero-1-Phosphatidic acid
|
|
!
|
|
! R1 - CH2
|
|
! |
|
|
! R2 - CH
|
|
! | (-)
|
|
! CH2 - PO4 - H
|
|
!
|
|
! Polar Head and glycerol backbone
|
|
GROUP ! H12
|
|
! |
|
|
ATOM P PL 1.50 ! (-) O13 O12
|
|
ATOM O13 O2L -0.82 ! \ / alpha3
|
|
ATOM O14 O2L -0.82 ! P (+)
|
|
ATOM O12 OHL -0.68 ! / \ alpha2
|
|
ATOM H12 HOL 0.34 ! (-) O14 O11
|
|
ATOM O11 OSLP -0.62 ! |
|
|
ATOM C1 CTL2 -0.08 ! | alpha1
|
|
ATOM HA HAL2 0.09 ! HA---C1---HB
|
|
ATOM HB HAL2 0.09 ! | theta1
|
|
GROUP ! |
|
|
ATOM C2 CTL1 0.17 ! HS---C2--------------
|
|
ATOM HS HAL1 0.09 ! | beta1 |
|
|
ATOM O21 OSL -0.49 ! O22 O21 theta3
|
|
ATOM C21 CL 0.90 ! \\ / beta2 |
|
|
ATOM O22 OBL -0.63 ! C21 |
|
|
ATOM C22 CTL2 -0.22 ! | beta3 |
|
|
ATOM H2R HAL2 0.09 ! H2R---C22---H2S |
|
|
ATOM H2S HAL2 0.09 ! | |
|
|
GROUP ! | beta4 |
|
|
ATOM C3 CTL2 0.08 ! | |
|
|
ATOM HX HAL2 0.09 ! | HX---C3---HY
|
|
ATOM HY HAL2 0.09 ! | | gamma1
|
|
ATOM O31 OSL -0.49 ! | O32 O31
|
|
ATOM C31 CL 0.90 ! | \\ / gamma2
|
|
ATOM O32 OBL -0.63 ! | C31
|
|
ATOM C32 CTL2 -0.22 ! | | gamma3
|
|
ATOM H2X HAL2 0.09 ! | H2X---C32---H2Y
|
|
ATOM H2Y HAL2 0.09 ! | |
|
|
GROUP ! | | gamma4
|
|
ATOM C23 CTL2 -0.18 ! | |
|
|
ATOM H3R HAL2 0.09 ! H3R ---C23---H3S
|
|
ATOM H3S HAL2 0.09 ! | |
|
|
GROUP !
|
|
ATOM C24 CTL2 -0.18 ! |
|
|
ATOM H4R HAL2 0.09 ! H4R ---C24---H4S |
|
|
ATOM H4S HAL2 0.09 ! |
|
|
GROUP !
|
|
ATOM C25 CTL2 -0.18 ! | |
|
|
ATOM H5R HAL2 0.09 ! H5R ---C25---H5S
|
|
ATOM H5S HAL2 0.09 ! | |
|
|
GROUP !
|
|
ATOM C26 CTL2 -0.18 ! |
|
|
ATOM H6R HAL2 0.09 ! H6R ---C26---H6S |
|
|
ATOM H6S HAL2 0.09 ! |
|
|
GROUP !
|
|
ATOM C27 CTL2 -0.18 ! | |
|
|
ATOM H7R HAL2 0.09 ! H7R ---C27---H7S
|
|
ATOM H7S HAL2 0.09 ! | |
|
|
GROUP !
|
|
ATOM C28 CTL2 -0.18 ! |
|
|
ATOM H8R HAL2 0.09 ! H8R ---C28---H8S |
|
|
ATOM H8S HAL2 0.09 ! |
|
|
GROUP !
|
|
ATOM C29 CTL2 -0.18 ! | |
|
|
ATOM H9R HAL2 0.09 ! H9R ---C29---H9S
|
|
ATOM H9S HAL2 0.09 ! | |
|
|
GROUP !
|
|
ATOM C210 CTL2 -0.18 ! |
|
|
ATOM H10R HAL2 0.09 ! H10R---C210--H10S |
|
|
ATOM H10S HAL2 0.09 ! |
|
|
GROUP !
|
|
ATOM C211 CTL2 -0.18 ! | |
|
|
ATOM H11R HAL2 0.09 ! H11R---C211--H11S
|
|
ATOM H11S HAL2 0.09 ! | |
|
|
GROUP !
|
|
ATOM C212 CTL3 -0.27 ! |
|
|
ATOM H12R HAL3 0.09 ! H12R---C212--H12S |
|
|
ATOM H12S HAL3 0.09 ! |
|
|
ATOM H12T HAL3 0.09 ! H12T |
|
|
GROUP !
|
|
ATOM C33 CTL2 -0.18 ! |
|
|
ATOM H3X HAL2 0.09 ! H3X ---C33---H3Y
|
|
ATOM H3Y HAL2 0.09 ! |
|
|
GROUP !
|
|
ATOM C34 CTL2 -0.18 ! |
|
|
ATOM H4X HAL2 0.09 ! H4X ---C34---H4Y
|
|
ATOM H4Y HAL2 0.09 ! |
|
|
GROUP !
|
|
ATOM C35 CTL2 -0.18 ! |
|
|
ATOM H5X HAL2 0.09 ! H5X ---C35---H5Y
|
|
ATOM H5Y HAL2 0.09 ! |
|
|
GROUP !
|
|
ATOM C36 CTL2 -0.18 ! |
|
|
ATOM H6X HAL2 0.09 ! H6X ---C36---H6Y
|
|
ATOM H6Y HAL2 0.09 ! |
|
|
GROUP !
|
|
ATOM C37 CTL2 -0.18 ! |
|
|
ATOM H7X HAL2 0.09 ! H7X ---C37---H7Y
|
|
ATOM H7Y HAL2 0.09 ! |
|
|
GROUP !
|
|
ATOM C38 CTL2 -0.18 ! |
|
|
ATOM H8X HAL2 0.09 ! H8X ---C38---H8Y
|
|
ATOM H8Y HAL2 0.09 ! |
|
|
GROUP !
|
|
ATOM C39 CTL2 -0.18 ! |
|
|
ATOM H9X HAL2 0.09 ! H9X ---C39---H9Y
|
|
ATOM H9Y HAL2 0.09 ! |
|
|
GROUP !
|
|
ATOM C310 CTL2 -0.18 ! |
|
|
ATOM H10X HAL2 0.09 ! H10X---C310--H10Y
|
|
ATOM H10Y HAL2 0.09 ! |
|
|
GROUP !
|
|
ATOM C311 CTL2 -0.18 ! |
|
|
ATOM H11X HAL2 0.09 ! H11X---C311--H11Y
|
|
ATOM H11Y HAL2 0.09 ! |
|
|
GROUP !
|
|
ATOM C312 CTL3 -0.27 ! |
|
|
ATOM H12X HAL3 0.09 ! H12X---C312--H12Y
|
|
ATOM H12Y HAL3 0.09 ! |
|
|
ATOM H12Z HAL3 0.09 ! H12Z
|
|
|
|
! Polar Head
|
|
BOND O12 P P O11 P O13 P O14
|
|
BOND O12 H12 O11 C1
|
|
! Glycerol Backbone
|
|
BOND C1 HA C1 HB C1 C2
|
|
BOND C2 HS C2 C3 C2 O21
|
|
BOND C3 HX C3 HY C3 O31
|
|
! Chain #2
|
|
BOND O21 C21
|
|
BOND C21 C22
|
|
DOUBLE C21 O22
|
|
BOND C22 H2R C22 H2S C22 C23
|
|
BOND C23 H3R C23 H3S C23 C24
|
|
BOND C24 H4R C24 H4S C24 C25
|
|
BOND C25 H5R C25 H5S C25 C26
|
|
BOND C26 H6R C26 H6S C26 C27
|
|
BOND C27 H7R C27 H7S C27 C28
|
|
BOND C28 H8R C28 H8S C28 C29
|
|
BOND C29 H9R C29 H9S C29 C210
|
|
BOND C210 H10R C210 H10S C210 C211
|
|
BOND C211 H11R C211 H11S C211 C212
|
|
BOND C212 H12R C212 H12S C212 H12T
|
|
! Chain #3
|
|
BOND O31 C31
|
|
BOND C31 C32
|
|
DOUBLE C31 O32
|
|
BOND C32 H2X C32 H2Y C32 C33
|
|
BOND C33 H3X C33 H3Y C33 C34
|
|
BOND C34 H4X C34 H4Y C34 C35
|
|
BOND C35 H5X C35 H5Y C35 C36
|
|
BOND C36 H6X C36 H6Y C36 C37
|
|
BOND C37 H7X C37 H7Y C37 C38
|
|
BOND C38 H8X C38 H8Y C38 C39
|
|
BOND C39 H9X C39 H9Y C39 C310
|
|
BOND C310 H10X C310 H10Y C310 C311
|
|
BOND C311 H11X C311 H11Y C311 C312
|
|
BOND C312 H12X C312 H12Y C312 H12Z
|
|
|
|
IMPR C21 O21 C22 O22 C31 O31 C32 O32
|
|
|
|
!IC table from IC generate, minimized geometry
|
|
IC O11 P O12 H12 1.5807 107.12 179.80 105.25 0.9594
|
|
IC O12 O11 *P O13 1.5648 107.12 112.86 111.62 1.4716
|
|
IC O12 O11 *P O14 1.5648 107.12 -112.61 111.22 1.4723
|
|
IC O12 P O11 C1 1.5648 107.12 177.80 116.98 1.4333
|
|
IC P O11 C1 C2 1.5807 116.98 177.37 111.07 1.5515
|
|
IC C2 O11 *C1 HA 1.5515 111.07 -119.84 110.91 1.1162
|
|
IC HA O11 *C1 HB 1.1162 110.91 -120.43 110.17 1.1153
|
|
IC O11 C1 C2 C3 1.4333 111.07 176.43 111.27 1.5550
|
|
IC C3 C1 *C2 O21 1.5550 111.27 121.76 108.25 1.4404
|
|
IC C3 C1 *C2 HS 1.5550 111.27 -118.60 106.44 1.1164
|
|
IC C1 C2 O21 C21 1.5515 108.25 160.25 115.39 1.3128
|
|
IC C2 O21 C21 C22 1.4404 115.39 -175.42 109.02 1.5311
|
|
IC C22 O21 *C21 O22 1.5311 109.02 -179.90 126.22 1.2211
|
|
IC O21 C21 C22 C23 1.3128 109.02 -146.89 112.22 1.5455
|
|
IC C23 C21 *C22 H2R 1.5455 112.22 -121.45 107.29 1.1089
|
|
IC H2R C21 *C22 H2S 1.1089 107.29 -117.05 108.56 1.1101
|
|
IC C1 C2 C3 O31 1.5515 111.27 -53.46 110.54 1.4449
|
|
IC O31 C2 *C3 HX 1.4449 110.54 -121.38 109.64 1.1117
|
|
IC HX C2 *C3 HY 1.1117 109.64 -117.05 105.80 1.1178
|
|
IC C2 C3 O31 C31 1.5550 110.54 158.35 114.35 1.3256
|
|
IC C3 O31 C31 C32 1.4449 114.35 -176.09 109.65 1.5294
|
|
IC C32 O31 *C31 O32 1.5294 109.65 179.65 125.67 1.2169
|
|
IC O31 C31 C32 C33 1.3256 109.65 -72.37 112.57 1.5466
|
|
IC C33 C31 *C32 H2X 1.5466 112.57 -121.63 107.53 1.1091
|
|
IC H2X C31 *C32 H2Y 1.1091 107.53 -117.09 107.69 1.1107
|
|
IC C21 C22 C23 C24 1.5311 112.22 179.54 112.51 1.5364
|
|
IC C24 C22 *C23 H3R 1.5364 112.51 -121.13 108.49 1.1130
|
|
IC H3R C22 *C23 H3S 1.1130 108.49 -117.39 109.92 1.1139
|
|
IC C22 C23 C24 C25 1.5455 112.51 -179.22 113.65 1.5384
|
|
IC C25 C23 *C24 H4R 1.5384 113.65 -121.46 108.66 1.1134
|
|
IC H4R C23 *C24 H4S 1.1134 108.66 -116.72 109.19 1.1125
|
|
IC C23 C24 C25 C26 1.5364 113.65 62.74 113.39 1.5362
|
|
IC C26 C24 *C25 H5R 1.5362 113.39 -121.74 108.99 1.1124
|
|
IC H5R C24 *C25 H5S 1.1124 108.99 -117.06 108.76 1.1132
|
|
IC C24 C25 C26 C27 1.5384 113.39 177.89 113.04 1.5364
|
|
IC C27 C25 *C26 H6R 1.5364 113.04 -121.64 108.93 1.1132
|
|
IC H6R C25 *C26 H6S 1.1132 108.93 -117.12 108.97 1.1105
|
|
IC C25 C26 C27 C28 1.5362 113.04 178.52 113.41 1.5398
|
|
IC C28 C26 *C27 H7R 1.5398 113.41 -123.32 110.02 1.1121
|
|
IC H7R C26 *C27 H7S 1.1121 110.02 -116.54 107.46 1.1143
|
|
IC C26 C27 C28 C29 1.5364 113.41 -97.04 114.60 1.5421
|
|
IC C29 C27 *C28 H8R 1.5421 114.60 -118.72 107.58 1.1150
|
|
IC H8R C27 *C28 H8S 1.1150 107.58 -116.06 109.94 1.1114
|
|
IC C27 C28 C29 C210 1.5398 114.60 65.36 115.76 1.5407
|
|
IC C210 C28 *C29 H9R 1.5407 115.76 -121.82 108.23 1.1136
|
|
IC H9R C28 *C29 H9S 1.1136 108.23 -115.82 108.37 1.1128
|
|
IC C28 C29 C210 C211 1.5421 115.76 61.40 114.96 1.5394
|
|
IC C211 C29 *C21 H10R 6.2855 16.87 58.09 15.94 7.3741
|
|
IC H10R C29 *C21 H10S 7.3741 15.94 37.59 9.67 6.0245
|
|
IC C29 C210 C211 C212 1.5407 114.96 61.78 114.52 1.5321
|
|
IC C212 C210 *C21 H11R 7.5634 19.79 -35.10 18.02 5.8397
|
|
IC H11R C210 *C21 H11S 5.8397 18.02 61.72 17.11 5.6424
|
|
IC C210 C211 C212 H12R 1.5394 114.52 -64.52 110.83 1.1101
|
|
IC H12R C211 *C21 H12S 8.2634 7.45 100.22 8.93 8.1609
|
|
IC H12R C211 *C21 H12T 8.2634 7.45 47.68 15.45 7.4617
|
|
IC C31 C32 C33 C34 1.5294 112.57 -62.93 112.69 1.5345
|
|
IC C34 C32 *C33 H3X 1.5345 112.69 -120.38 108.62 1.1136
|
|
IC H3X C32 *C33 H3Y 1.1136 108.62 -117.11 109.87 1.1139
|
|
IC C32 C33 C34 C35 1.5466 112.69 -175.81 113.30 1.5377
|
|
IC C35 C33 *C34 H4X 1.5377 113.30 -121.47 108.66 1.1126
|
|
IC H4X C33 *C34 H4Y 1.1126 108.66 -116.84 109.49 1.1131
|
|
IC C33 C34 C35 C36 1.5345 113.30 -171.47 112.34 1.5367
|
|
IC C36 C34 *C35 H5X 1.5367 112.34 -120.86 108.21 1.1127
|
|
IC H5X C34 *C35 H5Y 1.1127 108.21 -117.27 109.95 1.1122
|
|
IC C34 C35 C36 C37 1.5377 112.34 78.14 112.77 1.5375
|
|
IC C37 C35 *C36 H6X 1.5375 112.77 -120.98 108.02 1.1135
|
|
IC H6X C35 *C36 H6Y 1.1135 108.02 -117.38 110.10 1.1132
|
|
IC C35 C36 C37 C38 1.5367 112.77 -156.33 112.62 1.5359
|
|
IC C38 C36 *C37 H7X 1.5359 112.62 -122.93 109.55 1.1121
|
|
IC H7X C36 *C37 H7Y 1.1121 109.55 -116.93 108.87 1.1128
|
|
IC C36 C37 C38 C39 1.5375 112.62 -179.76 114.09 1.5399
|
|
IC C39 C37 *C38 H8X 1.5399 114.09 -121.35 108.41 1.1131
|
|
IC H8X C37 *C38 H8Y 1.1131 108.41 -116.50 109.16 1.1129
|
|
IC C37 C38 C39 C310 1.5359 114.09 -54.04 115.37 1.5428
|
|
IC C310 C38 *C39 H9X 1.5428 115.37 121.48 108.41 1.1134
|
|
IC H9X C38 *C39 H9Y 1.1134 108.41 115.94 108.45 1.1126
|
|
IC C38 C39 C310 C311 1.5399 115.37 -54.53 115.53 1.5405
|
|
IC C311 C39 *C31 H10X 5.4305 19.11 -39.82 17.59 7.1316
|
|
IC H10X C39 *C31 H10Y 7.1316 17.59 -37.40 16.13 5.8102
|
|
IC C39 C310 C311 C312 1.5428 115.53 -59.09 114.74 1.5325
|
|
IC C312 C310 *C31 H11X 6.4402 23.45 -48.72 18.92 5.1916
|
|
IC H11X C310 *C31 H11Y 5.1916 18.92 71.99 14.56 4.5649
|
|
IC C310 C311 C312 H12X 1.5405 114.74 -56.49 110.38 1.1108
|
|
IC H12X C311 *C31 H12Y 7.3427 9.58 63.13 15.60 6.8602
|
|
IC H12X C311 *C31 H12Z 7.3427 9.58 16.97 20.48 6.1636
|
|
|
|
RESI DLPG -1.00 ! 2,3 dilauroyl-D-glycero-1-Phosphatidylglycerol
|
|
!
|
|
! R1 - CH2
|
|
! |
|
|
! R2 - CH
|
|
! |
|
|
! CH2 - PO4 - CH2 - CH(OH) - CH2OH
|
|
!
|
|
! Polar Head and glycerol backbone
|
|
GROUP !
|
|
ATOM C13 CTL2 0.05 !
|
|
ATOM H13A HAL2 0.09 ! H13A
|
|
ATOM H13B HAL2 0.09 ! |
|
|
ATOM OC3 OHL -0.65 ! |
|
|
ATOM HO3 HOL 0.42 ! H13B--C13---OC3--HO3
|
|
GROUP ! |
|
|
ATOM C12 CTL1 0.14 ! |
|
|
ATOM H12A HAL1 0.09 ! |
|
|
ATOM OC2 OHL -0.65 ! H12A--C12---OC2--HO2
|
|
ATOM HO2 HOL 0.42 ! |
|
|
GROUP ! | alpha5
|
|
ATOM C11 CTL2 -0.08 ! |
|
|
ATOM H11A HAL2 0.09 ! H11A--C11---H11B
|
|
ATOM H11B HAL2 0.09 ! | alpha4
|
|
ATOM P PL 1.50 ! (-) O13 O12
|
|
ATOM O13 O2L -0.78 ! \ / alpha3
|
|
ATOM O14 O2L -0.78 ! P (+)
|
|
ATOM O12 OSLP -0.57 ! / \ alpha2
|
|
ATOM O11 OSLP -0.57 ! (-) O14 O11
|
|
ATOM C1 CTL2 -0.08 ! | alpha1
|
|
ATOM HA HAL2 0.09 ! HA---C1---HB
|
|
ATOM HB HAL2 0.09 ! | theta1
|
|
GROUP ! |
|
|
ATOM C2 CTL1 0.17 ! HS---C2--------------
|
|
ATOM HS HAL1 0.09 ! | beta1 |
|
|
ATOM O21 OSL -0.49 ! O22 O21 theta3
|
|
ATOM C21 CL 0.90 ! \\ / beta2 |
|
|
ATOM O22 OBL -0.63 ! C21 |
|
|
ATOM C22 CTL2 -0.22 ! | beta3 |
|
|
ATOM H2R HAL2 0.09 ! H2R---C22---H2S |
|
|
ATOM H2S HAL2 0.09 ! | |
|
|
GROUP ! | beta4 |
|
|
ATOM C3 CTL2 0.08 ! | |
|
|
ATOM HX HAL2 0.09 ! | HX---C3---HY
|
|
ATOM HY HAL2 0.09 ! | | gamma1
|
|
ATOM O31 OSL -0.49 ! | O32 O31
|
|
ATOM C31 CL 0.90 ! | \\ / gamma2
|
|
ATOM O32 OBL -0.63 ! | C31
|
|
ATOM C32 CTL2 -0.22 ! | | gamma3
|
|
ATOM H2X HAL2 0.09 ! | H2X---C32---H2Y
|
|
ATOM H2Y HAL2 0.09 ! | |
|
|
GROUP ! | | gamma4
|
|
ATOM C23 CTL2 -0.18 ! | |
|
|
ATOM H3R HAL2 0.09 ! H3R ---C23---H3S
|
|
ATOM H3S HAL2 0.09 ! | |
|
|
GROUP !
|
|
ATOM C24 CTL2 -0.18 ! |
|
|
ATOM H4R HAL2 0.09 ! H4R ---C24---H4S |
|
|
ATOM H4S HAL2 0.09 ! |
|
|
GROUP !
|
|
ATOM C25 CTL2 -0.18 ! | |
|
|
ATOM H5R HAL2 0.09 ! H5R ---C25---H5S
|
|
ATOM H5S HAL2 0.09 ! | |
|
|
GROUP !
|
|
ATOM C26 CTL2 -0.18 ! |
|
|
ATOM H6R HAL2 0.09 ! H6R ---C26---H6S |
|
|
ATOM H6S HAL2 0.09 ! |
|
|
GROUP !
|
|
ATOM C27 CTL2 -0.18 ! | |
|
|
ATOM H7R HAL2 0.09 ! H7R ---C27---H7S
|
|
ATOM H7S HAL2 0.09 ! | |
|
|
GROUP !
|
|
ATOM C28 CTL2 -0.18 ! |
|
|
ATOM H8R HAL2 0.09 ! H8R ---C28---H8S |
|
|
ATOM H8S HAL2 0.09 ! |
|
|
GROUP !
|
|
ATOM C29 CTL2 -0.18 ! | |
|
|
ATOM H9R HAL2 0.09 ! H9R ---C29---H9S
|
|
ATOM H9S HAL2 0.09 ! | |
|
|
GROUP !
|
|
ATOM C210 CTL2 -0.18 ! |
|
|
ATOM H10R HAL2 0.09 ! H10R---C210--H10S |
|
|
ATOM H10S HAL2 0.09 ! |
|
|
GROUP !
|
|
ATOM C211 CTL2 -0.18 ! | |
|
|
ATOM H11R HAL2 0.09 ! H11R---C211--H11S
|
|
ATOM H11S HAL2 0.09 ! | |
|
|
GROUP !
|
|
ATOM C212 CTL3 -0.27 ! |
|
|
ATOM H12R HAL3 0.09 ! H12R---C212--H12S |
|
|
ATOM H12S HAL3 0.09 ! |
|
|
ATOM H12T HAL3 0.09 ! H12T |
|
|
GROUP !
|
|
ATOM C33 CTL2 -0.18 ! |
|
|
ATOM H3X HAL2 0.09 ! H3X ---C33---H3Y
|
|
ATOM H3Y HAL2 0.09 ! |
|
|
GROUP !
|
|
ATOM C34 CTL2 -0.18 ! |
|
|
ATOM H4X HAL2 0.09 ! H4X ---C34---H4Y
|
|
ATOM H4Y HAL2 0.09 ! |
|
|
GROUP !
|
|
ATOM C35 CTL2 -0.18 ! |
|
|
ATOM H5X HAL2 0.09 ! H5X ---C35---H5Y
|
|
ATOM H5Y HAL2 0.09 ! |
|
|
GROUP !
|
|
ATOM C36 CTL2 -0.18 ! |
|
|
ATOM H6X HAL2 0.09 ! H6X ---C36---H6Y
|
|
ATOM H6Y HAL2 0.09 ! |
|
|
GROUP !
|
|
ATOM C37 CTL2 -0.18 ! |
|
|
ATOM H7X HAL2 0.09 ! H7X ---C37---H7Y
|
|
ATOM H7Y HAL2 0.09 ! |
|
|
GROUP !
|
|
ATOM C38 CTL2 -0.18 ! |
|
|
ATOM H8X HAL2 0.09 ! H8X ---C38---H8Y
|
|
ATOM H8Y HAL2 0.09 ! |
|
|
GROUP !
|
|
ATOM C39 CTL2 -0.18 ! |
|
|
ATOM H9X HAL2 0.09 ! H9X ---C39---H9Y
|
|
ATOM H9Y HAL2 0.09 ! |
|
|
GROUP !
|
|
ATOM C310 CTL2 -0.18 ! |
|
|
ATOM H10X HAL2 0.09 ! H10X---C310--H10Y
|
|
ATOM H10Y HAL2 0.09 ! |
|
|
GROUP !
|
|
ATOM C311 CTL2 -0.18 ! |
|
|
ATOM H11X HAL2 0.09 ! H11X---C311--H11Y
|
|
ATOM H11Y HAL2 0.09 ! |
|
|
GROUP !
|
|
ATOM C312 CTL3 -0.27 ! |
|
|
ATOM H12X HAL3 0.09 ! H12X---C312--H12Y
|
|
ATOM H12Y HAL3 0.09 ! |
|
|
ATOM H12Z HAL3 0.09 ! H12Z
|
|
|
|
! Polar Head
|
|
BOND HO3 OC3 OC3 C13 C13 H13A C13 H13B C13 C12
|
|
BOND HO2 OC2 OC2 C12 C12 H12A C12 C11
|
|
BOND C11 H11A C11 H11B C11 O12 O11 C1
|
|
BOND O12 P P O11 P O13 P O14
|
|
! Glycerol Backbone
|
|
BOND C1 HA C1 HB C1 C2
|
|
BOND C2 HS C2 C3 C2 O21
|
|
BOND C3 HX C3 HY C3 O31
|
|
! Chain #2
|
|
BOND O21 C21
|
|
BOND C21 C22
|
|
DOUBLE C21 O22
|
|
BOND C22 H2R C22 H2S C22 C23
|
|
BOND C23 H3R C23 H3S C23 C24
|
|
BOND C24 H4R C24 H4S C24 C25
|
|
BOND C25 H5R C25 H5S C25 C26
|
|
BOND C26 H6R C26 H6S C26 C27
|
|
BOND C27 H7R C27 H7S C27 C28
|
|
BOND C28 H8R C28 H8S C28 C29
|
|
BOND C29 H9R C29 H9S C29 C210
|
|
BOND C210 H10R C210 H10S C210 C211
|
|
BOND C211 H11R C211 H11S C211 C212
|
|
BOND C212 H12R C212 H12S C212 H12T
|
|
! Chain #3
|
|
BOND O31 C31
|
|
BOND C31 C32
|
|
DOUBLE C31 O32
|
|
BOND C32 H2X C32 H2Y C32 C33
|
|
BOND C33 H3X C33 H3Y C33 C34
|
|
BOND C34 H4X C34 H4Y C34 C35
|
|
BOND C35 H5X C35 H5Y C35 C36
|
|
BOND C36 H6X C36 H6Y C36 C37
|
|
BOND C37 H7X C37 H7Y C37 C38
|
|
BOND C38 H8X C38 H8Y C38 C39
|
|
BOND C39 H9X C39 H9Y C39 C310
|
|
BOND C310 H10X C310 H10Y C310 C311
|
|
BOND C311 H11X C311 H11Y C311 C312
|
|
BOND C312 H12X C312 H12Y C312 H12Z
|
|
|
|
IMPR C21 O21 C22 O22 C31 O31 C32 O32
|
|
|
|
!IC table from IC generate, minimized geometry
|
|
IC C13 C12 C11 O12 1.5488 112.66 -35.81 112.39 1.4344
|
|
IC OC3 C13 C12 C11 1.4270 110.57 -42.21 112.66 1.5571
|
|
IC OC3 C12 *C13 H13A 1.4270 110.57 -122.49 109.88 1.1107
|
|
IC OC3 C12 *C13 H13B 1.4270 110.57 118.97 108.79 1.1138
|
|
IC C12 C13 OC3 HO3 1.5488 110.57 57.80 102.36 0.9730
|
|
IC C11 C13 *C12 OC2 1.5571 112.66 123.12 109.82 1.4244
|
|
IC OC2 C13 *C12 H12A 1.4244 109.82 117.60 108.41 1.1125
|
|
IC C13 C12 OC2 HO2 1.5488 109.82 76.72 104.26 0.9856
|
|
IC O12 C12 *C11 H11A 1.4344 112.39 -127.09 110.08 1.1160
|
|
IC H11A C12 *C11 H11B 1.1160 110.08 -115.04 106.84 1.1128
|
|
IC C12 C11 O12 P 1.5571 112.39 -88.77 119.48 1.5876
|
|
IC C11 O12 P O11 1.4344 119.48 -61.43 101.30 1.5863
|
|
IC O11 O12 *P O13 1.5863 101.30 -115.24 108.56 1.4777
|
|
IC O11 O12 *P O14 1.5863 101.30 114.96 107.76 1.4796
|
|
IC O12 P O11 C1 1.5876 101.30 -76.29 119.38 1.4327
|
|
IC P O11 C1 C2 1.5863 119.38 -98.06 111.23 1.5544
|
|
IC C2 O11 *C1 HA 1.5544 111.23 -119.43 109.09 1.1120
|
|
IC HA O11 *C1 HB 1.1120 109.09 -117.62 112.27 1.1163
|
|
IC O11 C1 C2 C3 1.4327 111.23 155.08 111.33 1.5580
|
|
IC C3 C1 *C2 O21 1.5580 111.33 121.74 107.47 1.4417
|
|
IC C3 C1 *C2 HS 1.5580 111.33 -118.17 107.50 1.1176
|
|
IC C1 C2 O21 C21 1.5544 107.47 164.23 115.49 1.3176
|
|
IC C2 O21 C21 C22 1.4417 115.49 178.81 109.28 1.5305
|
|
IC C22 O21 *C21 O22 1.5305 109.28 -178.37 126.55 1.2162
|
|
IC O21 C21 C22 C23 1.3176 109.28 -131.34 111.14 1.5453
|
|
IC C23 C21 *C22 H2R 1.5453 111.14 -120.90 107.65 1.1085
|
|
IC H2R C21 *C22 H2S 1.1085 107.65 -117.65 108.99 1.1090
|
|
IC C1 C2 C3 O31 1.5544 111.33 -52.96 111.19 1.4430
|
|
IC O31 C2 *C3 HX 1.4430 111.19 -125.73 110.75 1.1127
|
|
IC HX C2 *C3 HY 1.1127 110.75 -116.02 106.99 1.1115
|
|
IC C2 C3 O31 C31 1.5580 111.19 -84.70 114.67 1.3353
|
|
IC C3 O31 C31 C32 1.4430 114.67 169.86 108.81 1.5299
|
|
IC C32 O31 *C31 O32 1.5299 108.81 177.38 125.35 1.2164
|
|
IC O31 C31 C32 C33 1.3353 108.81 159.05 112.77 1.5460
|
|
IC C33 C31 *C32 H2X 1.5460 112.77 -123.39 109.05 1.1076
|
|
IC H2X C31 *C32 H2Y 1.1076 109.05 -117.03 106.18 1.1130
|
|
IC C21 C22 C23 C24 1.5305 111.14 175.26 112.68 1.5349
|
|
IC C24 C22 *C23 H3R 1.5349 112.68 -120.99 108.81 1.1138
|
|
IC H3R C22 *C23 H3S 1.1138 108.81 -117.44 109.55 1.1145
|
|
IC C22 C23 C24 C25 1.5453 112.68 177.70 113.53 1.5386
|
|
IC C25 C23 *C24 H4R 1.5386 113.53 -121.19 108.71 1.1137
|
|
IC H4R C23 *C24 H4S 1.1137 108.71 -116.99 108.95 1.1129
|
|
IC C23 C24 C25 C26 1.5349 113.53 61.28 113.60 1.5365
|
|
IC C26 C24 *C25 H5R 1.5365 113.60 -121.63 109.02 1.1133
|
|
IC H5R C24 *C25 H5S 1.1133 109.02 -117.12 108.66 1.1129
|
|
IC C24 C25 C26 C27 1.5386 113.60 176.81 112.99 1.5371
|
|
IC C27 C25 *C26 H6R 1.5371 112.99 -121.62 109.15 1.1127
|
|
IC H6R C25 *C26 H6S 1.1127 109.15 -117.04 108.75 1.1098
|
|
IC C25 C26 C27 C28 1.5365 112.99 -179.86 113.84 1.5403
|
|
IC C28 C26 *C27 H7R 1.5403 113.84 -123.53 110.08 1.1118
|
|
IC H7R C26 *C27 H7S 1.1118 110.08 -116.74 107.22 1.1147
|
|
IC C26 C27 C28 C29 1.5371 113.84 -94.53 114.98 1.5423
|
|
IC C29 C27 *C28 H8R 1.5423 114.98 -118.62 107.55 1.1151
|
|
IC H8R C27 *C28 H8S 1.1151 107.55 -115.96 109.87 1.1107
|
|
IC C27 C28 C29 C210 1.5403 114.98 64.14 115.87 1.5403
|
|
IC C210 C28 *C29 H9R 1.5403 115.87 -121.83 108.31 1.1137
|
|
IC H9R C28 *C29 H9S 1.1137 108.31 -115.81 108.37 1.1131
|
|
IC C28 C29 C210 C211 1.5423 115.87 59.81 115.11 1.5388
|
|
IC C211 C29 *C21 H10R 6.1917 16.71 58.06 16.02 7.3189
|
|
IC H10R C29 *C21 H10S 7.3189 16.02 39.64 9.92 6.0006
|
|
IC C29 C210 C211 C212 1.5403 115.11 63.48 114.60 1.5323
|
|
IC C212 C210 *C21 H11R 7.4422 20.21 -37.03 18.08 5.7731
|
|
IC H11R C210 *C21 H11S 5.7731 18.08 62.75 16.88 5.5091
|
|
IC C210 C211 C212 H12R 1.5388 114.60 -63.42 110.71 1.1104
|
|
IC H12R C211 *C21 H12S 8.1749 7.44 94.78 9.78 8.0156
|
|
IC H12R C211 *C21 H12T 8.1749 7.44 43.36 16.00 7.3146
|
|
IC C31 C32 C33 C34 1.5299 112.77 -69.13 113.47 1.5366
|
|
IC C34 C32 *C33 H3X 1.5366 113.47 -120.56 108.49 1.1138
|
|
IC H3X C32 *C33 H3Y 1.1138 108.49 -116.78 109.56 1.1146
|
|
IC C32 C33 C34 C35 1.5460 113.47 179.47 111.91 1.5361
|
|
IC C35 C33 *C34 H4X 1.5361 111.91 -120.27 108.72 1.1128
|
|
IC H4X C33 *C34 H4Y 1.1128 108.72 -117.78 109.88 1.1117
|
|
IC C33 C34 C35 C36 1.5366 111.91 -176.09 114.38 1.5378
|
|
IC C36 C34 *C35 H5X 1.5378 114.38 -122.11 108.55 1.1125
|
|
IC H5X C34 *C35 H5Y 1.1125 108.55 -116.55 108.53 1.1134
|
|
IC C34 C35 C36 C37 1.5361 114.38 64.23 113.71 1.5384
|
|
IC C37 C35 *C36 H6X 1.5384 113.71 -123.26 109.44 1.1114
|
|
IC H6X C35 *C36 H6Y 1.1114 109.44 -116.46 107.95 1.1137
|
|
IC C35 C36 C37 C38 1.5378 113.71 -112.31 113.00 1.5356
|
|
IC C38 C36 *C37 H7X 1.5356 113.00 -120.62 109.15 1.1127
|
|
IC H7X C36 *C37 H7Y 1.1127 109.15 -116.85 109.17 1.1122
|
|
IC C36 C37 C38 C39 1.5384 113.00 179.54 113.61 1.5384
|
|
IC C39 C37 *C38 H8X 1.5384 113.61 -122.94 109.27 1.1115
|
|
IC H8X C37 *C38 H8Y 1.1115 109.27 -116.56 107.99 1.1133
|
|
IC C37 C38 C39 C310 1.5356 113.61 -67.79 114.78 1.5409
|
|
IC C310 C38 *C39 H9X 1.5409 114.78 121.64 108.49 1.1131
|
|
IC H9X C38 *C39 H9Y 1.1131 108.49 116.32 108.77 1.1127
|
|
IC C38 C39 C310 C311 1.5384 114.78 -60.02 115.17 1.5390
|
|
IC C311 C39 *C31 H10X 4.3669 20.38 -77.56 19.42 5.1399
|
|
IC H10X C39 *C31 H10Y 5.1399 19.42 43.15 20.02 6.2479
|
|
IC C39 C310 C311 C312 1.5409 115.17 -54.81 114.62 1.5319
|
|
IC C312 C310 *C31 H11X 5.2048 28.12 29.00 13.18 3.4733
|
|
IC H11X C310 *C31 H11Y 3.4733 13.18 -85.71 21.85 4.2194
|
|
IC C310 C311 C312 H12X 1.5390 114.62 -55.10 110.50 1.1105
|
|
IC H12X C311 *C31 H12Y 6.1611 13.80 52.73 21.20 5.5856
|
|
IC H12X C311 *C31 H12Z 6.1611 13.80 8.73 26.64 4.8649
|
|
|
|
RESI DMPC 0.00 ! 2,3 dimyristoyl-D-glycero-1-Phosphatidylcholine
|
|
!
|
|
! R1 - CH2
|
|
! | (angles and atom names from Sundaralingam)
|
|
! R2 - CH
|
|
! |
|
|
! CH2 - PO4 - CH2 - CH2 - N(CH3)3
|
|
!
|
|
! Polar Head and glycerol backbone
|
|
GROUP ! H15B
|
|
ATOM N NTL -0.60 ! |
|
|
ATOM C13 CTL5 -0.35 ! H15A-C15-H15C
|
|
ATOM H13A HL 0.25 ! |
|
|
ATOM H13B HL 0.25 ! H13B | H14A
|
|
ATOM H13C HL 0.25 ! | | |
|
|
ATOM C14 CTL5 -0.35 !H13A-C13----N----C14-H14B (+)
|
|
ATOM H14A HL 0.25 ! | | |
|
|
ATOM H14B HL 0.25 ! H13C | H14C
|
|
ATOM H14C HL 0.25 ! |
|
|
ATOM C15 CTL5 -0.35 ! |
|
|
ATOM H15A HL 0.25 ! | alpha6
|
|
ATOM H15B HL 0.25 ! |
|
|
ATOM H15C HL 0.25 ! |
|
|
ATOM C12 CTL2 -0.10 ! H12A--C12---H12B
|
|
ATOM H12A HL 0.25 ! |
|
|
ATOM H12B HL 0.25 ! |
|
|
GROUP ! alpha5
|
|
ATOM C11 CTL2 -0.08 ! |
|
|
ATOM H11A HAL2 0.09 ! H11A--C11---H11B
|
|
ATOM H11B HAL2 0.09 ! | alpha4
|
|
ATOM P PL 1.50 ! (-) O13 O12
|
|
ATOM O13 O2L -0.78 ! \ / alpha3
|
|
ATOM O14 O2L -0.78 ! P (+)
|
|
ATOM O11 OSLP -0.57 ! / \ alpha2
|
|
ATOM O12 OSLP -0.57 ! (-) O14 O11
|
|
ATOM C1 CTL2 -0.08 ! | alpha1
|
|
ATOM HA HAL2 0.09 ! HA---C1---HB
|
|
ATOM HB HAL2 0.09 ! | theta1
|
|
GROUP ! |
|
|
ATOM C2 CTL1 0.17 ! HS---C2- - - - - - -
|
|
ATOM HS HAL1 0.09 ! | beta1 |
|
|
ATOM O21 OSL -0.49 ! O22 O21 theta3
|
|
ATOM C21 CL 0.90 ! \\ / beta2 |
|
|
ATOM O22 OBL -0.63 ! C21
|
|
ATOM C22 CTL2 -0.22 ! | beta3 |
|
|
ATOM H2R HAL2 0.09 ! H2R---C22---H2S
|
|
ATOM H2S HAL2 0.09 ! | |
|
|
GROUP ! beta4
|
|
ATOM C3 CTL2 0.08 ! | |
|
|
ATOM HX HAL2 0.09 ! HX---C3---HY
|
|
ATOM HY HAL2 0.09 ! | | gamma1
|
|
ATOM O31 OSL -0.49 ! O32 O31
|
|
ATOM C31 CL 0.90 ! | \\ / gamma2
|
|
ATOM O32 OBL -0.63 ! C31
|
|
ATOM C32 CTL2 -0.22 ! | | gamma3
|
|
ATOM H2X HAL2 0.09 ! H2X---C32---H2Y
|
|
ATOM H2Y HAL2 0.09 ! | |
|
|
GROUP ! gamma4
|
|
ATOM C23 CTL2 -0.18 ! | |
|
|
ATOM H3R HAL2 0.09 ! H3R ---C23---H3S
|
|
ATOM H3S HAL2 0.09 ! | |
|
|
GROUP !
|
|
ATOM C24 CTL2 -0.18 ! |
|
|
ATOM H4R HAL2 0.09 ! H4R ---C24---H4S |
|
|
ATOM H4S HAL2 0.09 ! |
|
|
GROUP !
|
|
ATOM C25 CTL2 -0.18 ! | |
|
|
ATOM H5R HAL2 0.09 ! H5R ---C25---H5S
|
|
ATOM H5S HAL2 0.09 ! | |
|
|
GROUP !
|
|
ATOM C26 CTL2 -0.18 ! |
|
|
ATOM H6R HAL2 0.09 ! H6R ---C26---H6S |
|
|
ATOM H6S HAL2 0.09 ! |
|
|
GROUP !
|
|
ATOM C27 CTL2 -0.18 ! | |
|
|
ATOM H7R HAL2 0.09 ! H7R ---C27---H7S
|
|
ATOM H7S HAL2 0.09 ! | |
|
|
GROUP !
|
|
ATOM C28 CTL2 -0.18 ! |
|
|
ATOM H8R HAL2 0.09 ! H8R ---C28---H8S |
|
|
ATOM H8S HAL2 0.09 ! |
|
|
GROUP !
|
|
ATOM C29 CTL2 -0.18 ! | |
|
|
ATOM H9R HAL2 0.09 ! H9R ---C29---H9S
|
|
ATOM H9S HAL2 0.09 ! | |
|
|
GROUP !
|
|
ATOM C210 CTL2 -0.18 ! |
|
|
ATOM H10R HAL2 0.09 ! H10R---C210--H10S |
|
|
ATOM H10S HAL2 0.09 ! |
|
|
GROUP !
|
|
ATOM C211 CTL2 -0.18 ! | |
|
|
ATOM H11R HAL2 0.09 ! H11R---C211--H11S
|
|
ATOM H11S HAL2 0.09 ! | |
|
|
GROUP !
|
|
ATOM C212 CTL2 -0.18 ! |
|
|
ATOM H12R HAL2 0.09 ! H12R---C212--H12S |
|
|
ATOM H12S HAL2 0.09 ! |
|
|
GROUP !
|
|
ATOM C213 CTL2 -0.18 ! | |
|
|
ATOM H13R HAL2 0.09 ! H13R---C213--H13S
|
|
ATOM H13S HAL2 0.09 ! | |
|
|
GROUP !
|
|
ATOM C214 CTL3 -0.27 ! |
|
|
ATOM H14R HAL3 0.09 ! H14R---C214--H14S |
|
|
ATOM H14S HAL3 0.09 ! |
|
|
ATOM H14T HAL3 0.09 ! H14T |
|
|
GROUP !
|
|
ATOM C33 CTL2 -0.18 ! |
|
|
ATOM H3X HAL2 0.09 ! H3X ---C33---H3Y
|
|
ATOM H3Y HAL2 0.09 ! |
|
|
GROUP !
|
|
ATOM C34 CTL2 -0.18 ! |
|
|
ATOM H4X HAL2 0.09 ! H4X ---C34---H4Y
|
|
ATOM H4Y HAL2 0.09 ! |
|
|
GROUP !
|
|
ATOM C35 CTL2 -0.18 ! |
|
|
ATOM H5X HAL2 0.09 ! H5X ---C35---H5Y
|
|
ATOM H5Y HAL2 0.09 ! |
|
|
GROUP !
|
|
ATOM C36 CTL2 -0.18 ! |
|
|
ATOM H6X HAL2 0.09 ! H6X ---C36---H6Y
|
|
ATOM H6Y HAL2 0.09 ! |
|
|
GROUP !
|
|
ATOM C37 CTL2 -0.18 ! |
|
|
ATOM H7X HAL2 0.09 ! H7X ---C37---H7Y
|
|
ATOM H7Y HAL2 0.09 ! |
|
|
GROUP !
|
|
ATOM C38 CTL2 -0.18 ! |
|
|
ATOM H8X HAL2 0.09 ! H8X ---C38---H8Y
|
|
ATOM H8Y HAL2 0.09 ! |
|
|
GROUP !
|
|
ATOM C39 CTL2 -0.18 ! |
|
|
ATOM H9X HAL2 0.09 ! H9X ---C39---H9Y
|
|
ATOM H9Y HAL2 0.09 ! |
|
|
GROUP !
|
|
ATOM C310 CTL2 -0.18 ! |
|
|
ATOM H10X HAL2 0.09 ! H10X---C310--H10Y
|
|
ATOM H10Y HAL2 0.09 ! |
|
|
GROUP !
|
|
ATOM C311 CTL2 -0.18 ! |
|
|
ATOM H11X HAL2 0.09 ! H11X---C311--H11Y
|
|
ATOM H11Y HAL2 0.09 ! |
|
|
GROUP !
|
|
ATOM C312 CTL2 -0.18 ! |
|
|
ATOM H12X HAL2 0.09 ! H12X---C312--H12Y
|
|
ATOM H12Y HAL2 0.09 ! |
|
|
GROUP !
|
|
ATOM C313 CTL2 -0.18 ! |
|
|
ATOM H13X HAL2 0.09 ! H13X---C313--H13Y
|
|
ATOM H13Y HAL2 0.09 ! |
|
|
GROUP !
|
|
ATOM C314 CTL3 -0.27 ! |
|
|
ATOM H14X HAL3 0.09 ! H14X---C314--H14Y
|
|
ATOM H14Y HAL3 0.09 ! |
|
|
ATOM H14Z HAL3 0.09 ! H14Z
|
|
|
|
! Polar Head
|
|
BOND N C13 N C14 N C15
|
|
BOND C13 H13A C13 H13B C13 H13C
|
|
BOND C14 H14A C14 H14B C14 H14C
|
|
BOND C15 H15A C15 H15B C15 H15C
|
|
BOND N C12
|
|
BOND C12 H12A C12 H12B C12 C11
|
|
BOND C11 H11A C11 H11B C11 O12
|
|
BOND O12 P P O11 P O13 P O14
|
|
! Glycerol Backbone
|
|
BOND C1 HA C1 HB C1 C2 C1 O11
|
|
BOND C2 HS C2 C3 C2 O21
|
|
BOND C3 HX C3 HY C3 O31
|
|
! Chain #2
|
|
BOND O21 C21
|
|
BOND C21 C22
|
|
DOUBLE C21 O22
|
|
BOND C22 H2R C22 H2S C22 C23
|
|
BOND C23 H3R C23 H3S C23 C24
|
|
BOND C24 H4R C24 H4S C24 C25
|
|
BOND C25 H5R C25 H5S C25 C26
|
|
BOND C26 H6R C26 H6S C26 C27
|
|
BOND C27 H7R C27 H7S C27 C28
|
|
BOND C28 H8R C28 H8S C28 C29
|
|
BOND C29 H9R C29 H9S C29 C210
|
|
BOND C210 H10R C210 H10S C210 C211
|
|
BOND C211 H11R C211 H11S C211 C212
|
|
BOND C212 H12R C212 H12S C212 C213
|
|
BOND C213 H13R C213 H13S C213 C214
|
|
BOND C214 H14R C214 H14S C214 H14T
|
|
! Chain #3
|
|
BOND O31 C31
|
|
BOND C31 C32
|
|
DOUBLE C31 O32
|
|
BOND C32 H2X C32 H2Y C32 C33
|
|
BOND C33 H3X C33 H3Y C33 C34
|
|
BOND C34 H4X C34 H4Y C34 C35
|
|
BOND C35 H5X C35 H5Y C35 C36
|
|
BOND C36 H6X C36 H6Y C36 C37
|
|
BOND C37 H7X C37 H7Y C37 C38
|
|
BOND C38 H8X C38 H8Y C38 C39
|
|
BOND C39 H9X C39 H9Y C39 C310
|
|
BOND C310 H10X C310 H10Y C310 C311
|
|
BOND C311 H11X C311 H11Y C311 C312
|
|
BOND C312 H12X C312 H12Y C312 C313
|
|
BOND C313 H13X C313 H13Y C313 C314
|
|
BOND C314 H14X C314 H14Y C314 H14Z
|
|
|
|
IMPR C21 O21 C22 O22 C31 O31 C32 O32
|
|
|
|
!IC table from IC generate, minimized geometry
|
|
IC C13 N C12 C11 1.4955 110.64 57.27 116.86 1.5415
|
|
IC C15 N C12 C11 1.4976 109.72 180.00 116.86 1.5415
|
|
IC C13 C12 *N C14 1.4955 110.64 -119.74 108.01 1.5030
|
|
IC C13 C12 *N C15 1.4955 110.64 122.73 109.72 1.4976
|
|
IC C12 N C13 H13A 1.5224 110.64 -177.67 111.18 1.0813
|
|
IC H13A N *C13 H13B 1.0813 111.18 119.03 109.35 1.0870
|
|
IC H13A N *C13 H13C 1.0813 111.18 -122.04 111.32 1.0813
|
|
IC C12 N C14 H14A 1.5224 108.01 56.08 111.03 1.0952
|
|
IC H14A N *C14 H14B 1.0952 111.03 123.93 113.88 1.0740
|
|
IC H14A N *C14 H14C 1.0952 111.03 -112.36 110.24 1.0938
|
|
IC C12 N C15 H15A 1.5224 109.72 176.74 110.89 1.0821
|
|
IC H15A N *C15 H15B 1.0821 110.89 121.45 111.48 1.0812
|
|
IC H15A N *C15 H15C 1.0821 110.89 -118.76 109.68 1.0875
|
|
IC C11 N *C12 H12A 1.5415 116.86 -126.38 111.91 1.0785
|
|
IC H12A N *C12 H12B 1.0785 111.91 -116.30 108.18 1.0972
|
|
IC N C12 C11 O12 1.5224 116.86 127.42 108.31 1.4234
|
|
IC O12 C12 *C11 H11A 1.4234 108.31 -123.13 113.24 1.1138
|
|
IC H11A C12 *C11 H11B 1.1138 113.24 -118.65 109.16 1.1130
|
|
IC C12 C11 O12 P 1.5415 108.31 -67.88 118.40 1.5875
|
|
IC C11 O12 P O11 1.4234 118.40 -166.94 104.13 1.5782
|
|
IC O11 O12 *P O13 1.5782 104.13 117.91 108.15 1.4793
|
|
IC O11 O12 *P O14 1.5782 104.13 -117.27 106.75 1.4823
|
|
IC O12 P O11 C1 1.5875 104.13 177.32 118.17 1.4318
|
|
IC P O11 C1 C2 1.5782 118.17 167.65 110.87 1.5511
|
|
IC C2 O11 *C1 HA 1.5511 110.87 -119.11 111.42 1.1172
|
|
IC HA O11 *C1 HB 1.1172 111.42 -120.82 110.01 1.1145
|
|
IC O11 C1 C2 C3 1.4318 110.87 177.69 110.63 1.5578
|
|
IC C3 C1 *C2 O21 1.5578 110.63 120.78 108.07 1.4415 !defines S chirality
|
|
IC C3 C1 *C2 HS 1.5578 110.63 -118.30 106.69 1.1168 !defines S chirality
|
|
IC C1 C2 O21 C21 1.5511 108.07 147.89 115.06 1.3179
|
|
IC C2 O21 C21 C22 1.4415 115.06 179.61 108.77 1.5289
|
|
IC C22 O21 *C21 O22 1.5289 108.77 -179.08 126.52 1.2183
|
|
IC O21 C21 C22 C23 1.3179 108.77 -173.00 112.01 1.5450
|
|
IC C23 C21 *C22 H2R 1.5450 112.01 -121.50 107.73 1.1091
|
|
IC H2R C21 *C22 H2S 1.1091 107.73 -117.24 107.85 1.1091
|
|
IC C1 C2 C3 O31 1.5511 110.63 175.48 112.70 1.4436
|
|
IC O31 C2 *C3 HX 1.4436 112.70 -118.48 106.61 1.1129
|
|
IC HX C2 *C3 HY 1.1129 106.61 -115.12 109.44 1.1145
|
|
IC C2 C3 O31 C31 1.5578 112.70 87.10 115.14 1.3313
|
|
IC C3 O31 C31 C32 1.4436 115.14 -172.45 108.40 1.5287
|
|
IC C32 O31 *C31 O32 1.5287 108.40 -178.98 125.63 1.2169
|
|
IC O31 C31 C32 C33 1.3313 108.40 -169.89 113.40 1.5448
|
|
IC C33 C31 *C32 H2X 1.5448 113.40 -121.09 107.19 1.1104
|
|
IC H2X C31 *C32 H2Y 1.1104 107.19 -116.85 108.01 1.1089
|
|
IC C21 C22 C23 C24 1.5289 112.01 177.45 112.54 1.5336
|
|
IC C24 C22 *C23 H3R 1.5336 112.54 -120.79 109.48 1.1146
|
|
IC H3R C22 *C23 H3S 1.1146 109.48 -117.62 109.70 1.1144
|
|
IC C22 C23 C24 C25 1.5450 112.54 -177.78 112.24 1.5346
|
|
IC C25 C23 *C24 H4R 1.5346 112.24 -121.51 109.37 1.1130
|
|
IC H4R C23 *C24 H4S 1.1130 109.37 -117.64 109.09 1.1133
|
|
IC C23 C24 C25 C26 1.5336 112.24 178.33 112.83 1.5342
|
|
IC C26 C24 *C25 H5R 1.5342 112.83 -121.07 108.90 1.1136
|
|
IC H5R C24 *C25 H5S 1.1136 108.90 -117.22 109.21 1.1132
|
|
IC C24 C25 C26 C27 1.5346 112.83 -177.92 112.39 1.5344
|
|
IC C27 C25 *C26 H6R 1.5344 112.39 -121.57 109.28 1.1129
|
|
IC H6R C25 *C26 H6S 1.1129 109.28 -117.51 109.01 1.1133
|
|
IC C25 C26 C27 C28 1.5342 112.39 178.43 112.74 1.5342
|
|
IC C28 C26 *C27 H7R 1.5342 112.74 -121.06 108.92 1.1135
|
|
IC H7R C26 *C27 H7S 1.1135 108.92 -117.29 109.22 1.1131
|
|
IC C26 C27 C28 C29 1.5344 112.74 -178.17 112.46 1.5345
|
|
IC C29 C27 *C28 H8R 1.5345 112.46 -121.56 109.25 1.1130
|
|
IC H8R C27 *C28 H8S 1.1130 109.25 -117.46 109.01 1.1133
|
|
IC C27 C28 C29 C210 1.5342 112.46 178.92 112.68 1.5343
|
|
IC C210 C28 *C29 H9R 1.5343 112.68 -121.11 108.98 1.1135
|
|
IC H9R C28 *C29 H9S 1.1135 108.98 -117.36 109.19 1.1131
|
|
IC C28 C29 C210 C211 1.5345 112.68 -178.62 112.55 1.5345
|
|
IC C211 C29 *C210 H10R 1.5345 112.55 -121.48 109.19 1.1130
|
|
IC H10R C29 *C210 H10S 1.1130 109.19 -117.42 109.05 1.1132
|
|
IC C29 C210 C211 C212 1.5343 112.55 179.33 112.62 1.5345
|
|
IC C212 C210 *C211 H11R 1.5345 112.62 -121.19 109.03 1.1133
|
|
IC H11R C210 *C211 H11S 1.1133 109.03 -117.37 109.14 1.1131
|
|
IC C210 C211 C212 C213 1.5345 112.62 -179.30 112.67 1.5338
|
|
IC C213 C211 *C212 H12R 1.5338 112.67 -121.40 109.15 1.1132
|
|
IC H12R C211 *C212 H12S 1.1132 109.15 -117.41 109.09 1.1133
|
|
IC C211 C212 C213 C214 1.5345 112.67 179.80 113.26 1.5308
|
|
IC C214 C212 *C213 H13R 1.5308 113.26 -121.66 108.77 1.1142
|
|
IC H13R C212 *C213 H13S 1.1142 108.77 -116.66 108.78 1.1140
|
|
IC C212 C213 C214 H14R 1.5338 113.26 -59.87 110.43 1.1113
|
|
IC H14R C213 *C214 H14S 1.1113 110.43 119.85 110.46 1.1113
|
|
IC H14R C213 *C214 H14T 1.1113 110.43 -120.04 110.62 1.1112
|
|
IC C31 C32 C33 C34 1.5287 113.40 179.64 111.32 1.5341
|
|
IC C34 C32 *C33 H3X 1.5341 111.32 -120.86 109.71 1.1137
|
|
IC H3X C32 *C33 H3Y 1.1137 109.71 -118.09 109.81 1.1143
|
|
IC C32 C33 C34 C35 1.5448 111.32 -176.82 113.37 1.5345
|
|
IC C35 C33 *C34 H4X 1.5345 113.37 -121.80 109.05 1.1135
|
|
IC H4X C33 *C34 H4Y 1.1135 109.05 -117.12 108.83 1.1136
|
|
IC C33 C34 C35 C36 1.5341 113.37 178.26 111.94 1.5348
|
|
IC C36 C34 *C35 H5X 1.5348 111.94 -120.83 109.02 1.1132
|
|
IC H5X C34 *C35 H5Y 1.1132 109.02 -117.61 109.44 1.1129
|
|
IC C34 C35 C36 C37 1.5345 111.94 -176.79 113.19 1.5342
|
|
IC C37 C35 *C36 H6X 1.5342 113.19 -121.90 109.15 1.1132
|
|
IC H6X C35 *C36 H6Y 1.1132 109.15 -117.14 108.76 1.1136
|
|
IC C35 C36 C37 C38 1.5348 113.19 177.72 112.13 1.5346
|
|
IC C38 C36 *C37 H7X 1.5346 112.13 -120.80 109.00 1.1133
|
|
IC H7X C36 *C37 H7Y 1.1133 109.00 -117.59 109.40 1.1128
|
|
IC C36 C37 C38 C39 1.5342 112.13 -177.62 112.99 1.5342
|
|
IC C39 C37 *C38 H8X 1.5342 112.99 -121.75 109.20 1.1132
|
|
IC H8X C37 *C38 H8Y 1.1132 109.20 -117.24 108.86 1.1136
|
|
IC C37 C38 C39 C310 1.5346 112.99 178.21 112.22 1.5344
|
|
IC C310 C38 *C39 H9X 1.5344 112.22 -120.97 109.07 1.1134
|
|
IC H9X C38 *C39 H9Y 1.1134 109.07 -117.54 109.30 1.1130
|
|
IC C38 C39 C310 C311 1.5342 112.22 -178.81 112.83 1.5339
|
|
IC C311 C39 *C310 H10X 1.5339 112.83 -121.55 109.12 1.1132
|
|
IC H10X C39 *C310 H10Y 1.1132 109.12 -117.29 108.97 1.1134
|
|
IC C39 C310 C311 C312 1.5344 112.83 179.12 112.41 1.5346
|
|
IC C312 C310 *C311 H11X 1.5346 112.41 -121.13 109.11 1.1132
|
|
IC H11X C310 *C311 H11Y 1.1132 109.11 -117.49 109.19 1.1130
|
|
IC C310 C311 C312 C313 1.5339 112.41 -179.72 112.68 1.5336
|
|
IC C313 C311 *C312 H12X 1.5336 112.68 -121.39 109.14 1.1133
|
|
IC H12X C311 *C312 H12Y 1.1133 109.14 -117.34 109.09 1.1133
|
|
IC C311 C312 C313 C314 1.5346 112.68 179.81 113.29 1.5308
|
|
IC C314 C312 *C313 H13X 1.5308 113.29 -121.66 108.73 1.1141
|
|
IC H13X C312 *C313 H13Y 1.1141 108.73 -116.66 108.73 1.1141
|
|
IC C312 C313 C314 H14X 1.5336 113.29 -59.97 110.46 1.1113
|
|
IC H14X C313 *C314 H14Y 1.1113 110.46 119.87 110.46 1.1113
|
|
IC H14X C313 *C314 H14Z 1.1113 110.46 -120.06 110.59 1.1112
|
|
|
|
RESI DMPE 0.00 ! 2,3 dimyristoyl-D-glycero-1-Phosphatidylethanolamine
|
|
!
|
|
! R1 - CH2
|
|
! | (angles and atom names from Sundaralingam)
|
|
! R2 - CH
|
|
! |
|
|
! CH2 - PO4 - CH2 - CH2 - NH3
|
|
!
|
|
! Polar Head and glycerol backbone
|
|
GROUP !
|
|
ATOM N NH3L -0.30 ! HN2
|
|
ATOM HN1 HCL 0.33 ! |
|
|
ATOM HN2 HCL 0.33 ! (+) HN1---N---HN3
|
|
ATOM HN3 HCL 0.33 ! |
|
|
ATOM C12 CTL2 0.13 ! |
|
|
ATOM H12A HAL2 0.09 ! H12A--C12---H12B
|
|
ATOM H12B HAL2 0.09 ! |
|
|
GROUP ! | alpha5
|
|
ATOM C11 CTL2 -0.08 ! |
|
|
ATOM H11A HAL2 0.09 ! H11A--C11---H11B
|
|
ATOM H11B HAL2 0.09 ! | alpha4
|
|
ATOM P PL 1.50 ! (-) O13 O12
|
|
ATOM O13 O2L -0.78 ! \ / alpha3
|
|
ATOM O14 O2L -0.78 ! P (+)
|
|
ATOM O11 OSLP -0.57 ! / \ alpha2
|
|
ATOM O12 OSLP -0.57 ! (-) O14 O11
|
|
ATOM C1 CTL2 -0.08 ! | alpha1
|
|
ATOM HA HAL2 0.09 ! HA---C1---HB
|
|
ATOM HB HAL2 0.09 ! | theta1
|
|
GROUP ! |
|
|
ATOM C2 CTL1 0.17 ! HS---C2- - - - - - -
|
|
ATOM HS HAL1 0.09 ! | beta1 |
|
|
ATOM O21 OSL -0.49 ! O22 O21 theta3
|
|
ATOM C21 CL 0.90 ! \\ / beta2 |
|
|
ATOM O22 OBL -0.63 ! C21
|
|
ATOM C22 CTL2 -0.22 ! | beta3 |
|
|
ATOM H2R HAL2 0.09 ! H2R---C22---H2S
|
|
ATOM H2S HAL2 0.09 ! | |
|
|
GROUP ! beta4
|
|
ATOM C3 CTL2 0.08 ! | |
|
|
ATOM HX HAL2 0.09 ! HX---C3---HY
|
|
ATOM HY HAL2 0.09 ! | | gamma1
|
|
ATOM O31 OSL -0.49 ! O32 O31
|
|
ATOM C31 CL 0.90 ! | \\ / gamma2
|
|
ATOM O32 OBL -0.63 ! C31
|
|
ATOM C32 CTL2 -0.22 ! | | gamma3
|
|
ATOM H2X HAL2 0.09 ! H2X---C32---H2Y
|
|
ATOM H2Y HAL2 0.09 ! | |
|
|
GROUP ! gamma4
|
|
ATOM C23 CTL2 -0.18 ! | |
|
|
ATOM H3R HAL2 0.09 ! H3R ---C23---H3S
|
|
ATOM H3S HAL2 0.09 ! | |
|
|
GROUP !
|
|
ATOM C24 CTL2 -0.18 ! |
|
|
ATOM H4R HAL2 0.09 ! H4R ---C24---H4S |
|
|
ATOM H4S HAL2 0.09 ! |
|
|
GROUP !
|
|
ATOM C25 CTL2 -0.18 ! | |
|
|
ATOM H5R HAL2 0.09 ! H5R ---C25---H5S
|
|
ATOM H5S HAL2 0.09 ! | |
|
|
GROUP !
|
|
ATOM C26 CTL2 -0.18 ! |
|
|
ATOM H6R HAL2 0.09 ! H6R ---C26---H6S |
|
|
ATOM H6S HAL2 0.09 ! |
|
|
GROUP !
|
|
ATOM C27 CTL2 -0.18 ! | |
|
|
ATOM H7R HAL2 0.09 ! H7R ---C27---H7S
|
|
ATOM H7S HAL2 0.09 ! | |
|
|
GROUP !
|
|
ATOM C28 CTL2 -0.18 ! |
|
|
ATOM H8R HAL2 0.09 ! H8R ---C28---H8S |
|
|
ATOM H8S HAL2 0.09 ! |
|
|
GROUP !
|
|
ATOM C29 CTL2 -0.18 ! | |
|
|
ATOM H9R HAL2 0.09 ! H9R ---C29---H9S
|
|
ATOM H9S HAL2 0.09 ! | |
|
|
GROUP !
|
|
ATOM C210 CTL2 -0.18 ! |
|
|
ATOM H10R HAL2 0.09 ! H10R---C210--H10S |
|
|
ATOM H10S HAL2 0.09 ! |
|
|
GROUP !
|
|
ATOM C211 CTL2 -0.18 ! | |
|
|
ATOM H11R HAL2 0.09 ! H11R---C211--H11S
|
|
ATOM H11S HAL2 0.09 ! | |
|
|
GROUP !
|
|
ATOM C212 CTL2 -0.18 ! |
|
|
ATOM H12R HAL2 0.09 ! H12R---C212--H12S |
|
|
ATOM H12S HAL2 0.09 ! |
|
|
GROUP !
|
|
ATOM C213 CTL2 -0.18 ! | |
|
|
ATOM H13R HAL2 0.09 ! H13R---C213--H13S
|
|
ATOM H13S HAL2 0.09 ! | |
|
|
GROUP !
|
|
ATOM C214 CTL3 -0.27 ! |
|
|
ATOM H14R HAL3 0.09 ! H14R---C214--H14S |
|
|
ATOM H14S HAL3 0.09 ! |
|
|
ATOM H14T HAL3 0.09 ! H14T |
|
|
GROUP !
|
|
ATOM C33 CTL2 -0.18 ! |
|
|
ATOM H3X HAL2 0.09 ! H3X ---C33---H3Y
|
|
ATOM H3Y HAL2 0.09 ! |
|
|
GROUP !
|
|
ATOM C34 CTL2 -0.18 ! |
|
|
ATOM H4X HAL2 0.09 ! H4X ---C34---H4Y
|
|
ATOM H4Y HAL2 0.09 ! |
|
|
GROUP !
|
|
ATOM C35 CTL2 -0.18 ! |
|
|
ATOM H5X HAL2 0.09 ! H5X ---C35---H5Y
|
|
ATOM H5Y HAL2 0.09 ! |
|
|
GROUP !
|
|
ATOM C36 CTL2 -0.18 ! |
|
|
ATOM H6X HAL2 0.09 ! H6X ---C36---H6Y
|
|
ATOM H6Y HAL2 0.09 ! |
|
|
GROUP !
|
|
ATOM C37 CTL2 -0.18 ! |
|
|
ATOM H7X HAL2 0.09 ! H7X ---C37---H7Y
|
|
ATOM H7Y HAL2 0.09 ! |
|
|
GROUP !
|
|
ATOM C38 CTL2 -0.18 ! |
|
|
ATOM H8X HAL2 0.09 ! H8X ---C38---H8Y
|
|
ATOM H8Y HAL2 0.09 ! |
|
|
GROUP !
|
|
ATOM C39 CTL2 -0.18 ! |
|
|
ATOM H9X HAL2 0.09 ! H9X ---C39---H9Y
|
|
ATOM H9Y HAL2 0.09 ! |
|
|
GROUP !
|
|
ATOM C310 CTL2 -0.18 ! |
|
|
ATOM H10X HAL2 0.09 ! H10X---C310--H10Y
|
|
ATOM H10Y HAL2 0.09 ! |
|
|
GROUP !
|
|
ATOM C311 CTL2 -0.18 ! |
|
|
ATOM H11X HAL2 0.09 ! H11X---C311--H11Y
|
|
ATOM H11Y HAL2 0.09 ! |
|
|
GROUP !
|
|
ATOM C312 CTL2 -0.18 ! |
|
|
ATOM H12X HAL2 0.09 ! H12X---C312--H12Y
|
|
ATOM H12Y HAL2 0.09 ! |
|
|
GROUP !
|
|
ATOM C313 CTL2 -0.18 ! |
|
|
ATOM H13X HAL2 0.09 ! H13X---C313--H13Y
|
|
ATOM H13Y HAL2 0.09 ! |
|
|
GROUP !
|
|
ATOM C314 CTL3 -0.27 ! |
|
|
ATOM H14X HAL3 0.09 ! H14X---C314--H14Y
|
|
ATOM H14Y HAL3 0.09 ! |
|
|
ATOM H14Z HAL3 0.09 ! H14Z
|
|
|
|
! Polar Head
|
|
BOND N HN1 N HN2 N HN3 N C12
|
|
BOND C12 H12A C12 H12B C12 C11
|
|
BOND C11 H11A C11 H11B C11 O12
|
|
BOND O12 P P O11 P O13 P O14
|
|
! Glycerol Backbone
|
|
BOND C1 HA C1 HB C1 C2 C1 O11
|
|
BOND C2 HS C2 C3 C2 O21
|
|
BOND C3 HX C3 HY C3 O31
|
|
! Chain #2
|
|
BOND O21 C21
|
|
BOND C21 C22
|
|
DOUBLE C21 O22
|
|
BOND C22 H2R C22 H2S C22 C23
|
|
BOND C23 H3R C23 H3S C23 C24
|
|
BOND C24 H4R C24 H4S C24 C25
|
|
BOND C25 H5R C25 H5S C25 C26
|
|
BOND C26 H6R C26 H6S C26 C27
|
|
BOND C27 H7R C27 H7S C27 C28
|
|
BOND C28 H8R C28 H8S C28 C29
|
|
BOND C29 H9R C29 H9S C29 C210
|
|
BOND C210 H10R C210 H10S C210 C211
|
|
BOND C211 H11R C211 H11S C211 C212
|
|
BOND C212 H12R C212 H12S C212 C213
|
|
BOND C213 H13R C213 H13S C213 C214
|
|
BOND C214 H14R C214 H14S C214 H14T
|
|
! Chain #3
|
|
BOND O31 C31
|
|
BOND C31 C32
|
|
DOUBLE C31 O32
|
|
BOND C32 H2X C32 H2Y C32 C33
|
|
BOND C33 H3X C33 H3Y C33 C34
|
|
BOND C34 H4X C34 H4Y C34 C35
|
|
BOND C35 H5X C35 H5Y C35 C36
|
|
BOND C36 H6X C36 H6Y C36 C37
|
|
BOND C37 H7X C37 H7Y C37 C38
|
|
BOND C38 H8X C38 H8Y C38 C39
|
|
BOND C39 H9X C39 H9Y C39 C310
|
|
BOND C310 H10X C310 H10Y C310 C311
|
|
BOND C311 H11X C311 H11Y C311 C312
|
|
BOND C312 H12X C312 H12Y C312 C313
|
|
BOND C313 H13X C313 H13Y C313 C314
|
|
BOND C314 H14X C314 H14Y C314 H14Z
|
|
|
|
IMPR C21 O21 C22 O22 C31 O31 C32 O32
|
|
|
|
!IC table from IC generate, minimized geometry
|
|
IC N C12 C11 O12 1.5040 110.06 37.96 113.23 1.4300
|
|
IC HN1 C12 *N HN2 1.0519 111.98 111.19 103.26 1.0560
|
|
IC HN1 C12 *N HN3 1.0519 111.98 -130.65 114.42 1.0329
|
|
IC HN1 N C12 C11 1.0519 111.98 -155.31 110.06 1.5445
|
|
IC C11 N *C12 H12A 1.5445 110.06 -123.21 109.15 1.1064
|
|
IC H12A N *C12 H12B 1.1064 109.15 -117.87 107.00 1.1123
|
|
IC O12 C12 *C11 H11A 1.4300 113.23 -119.75 108.62 1.1136
|
|
IC H11A C12 *C11 H11B 1.1136 108.62 -116.18 109.63 1.1165
|
|
IC C12 C11 O12 P 1.5445 113.23 61.76 121.26 1.5856
|
|
IC C11 O12 P O11 1.4300 121.26 -94.85 96.42 1.5947
|
|
IC O11 O12 *P O13 1.5947 96.42 -114.16 111.76 1.4689
|
|
IC O11 O12 *P O14 1.5947 96.42 110.57 109.00 1.4745
|
|
IC O12 P O11 C1 1.5856 96.42 -179.22 118.51 1.4322
|
|
IC P O11 C1 C2 1.5947 118.51 -85.25 112.29 1.5578
|
|
IC C2 O11 *C1 HA 1.5578 112.29 -120.35 108.89 1.1125
|
|
IC HA O11 *C1 HB 1.1125 108.89 -115.99 111.98 1.1175
|
|
IC O11 C1 C2 C3 1.4322 112.29 125.40 111.20 1.5557
|
|
IC C3 C1 *C2 O21 1.5557 111.20 121.39 110.46 1.4365
|
|
IC C3 C1 *C2 HS 1.5557 111.20 -116.63 109.13 1.1159
|
|
IC C1 C2 O21 C21 1.5578 110.46 78.76 117.58 1.3104
|
|
IC C2 O21 C21 C22 1.4365 117.58 -179.78 108.04 1.5269
|
|
IC C22 O21 *C21 O22 1.5269 108.04 -179.13 126.86 1.2225
|
|
IC O21 C21 C22 C23 1.3104 108.04 -175.16 113.24 1.5474
|
|
IC C23 C21 *C22 H2R 1.5474 113.24 -121.79 107.82 1.1099
|
|
IC H2R C21 *C22 H2S 1.1099 107.82 -115.95 107.16 1.1091
|
|
IC C1 C2 C3 O31 1.5578 111.20 -177.26 111.83 1.4452
|
|
IC O31 C2 *C3 HX 1.4452 111.83 -125.83 109.24 1.1147
|
|
IC HX C2 *C3 HY 1.1147 109.24 -115.47 107.06 1.1146
|
|
IC C2 C3 O31 C31 1.5557 111.83 -93.92 116.04 1.3277
|
|
IC C3 O31 C31 C32 1.4452 116.04 178.31 108.50 1.5281
|
|
IC C32 O31 *C31 O32 1.5281 108.50 -179.94 126.25 1.2166
|
|
IC O31 C31 C32 C33 1.3277 108.50 -174.75 112.68 1.5450
|
|
IC C33 C31 *C32 H2X 1.5450 112.68 -121.34 107.66 1.1099
|
|
IC H2X C31 *C32 H2Y 1.1099 107.66 -117.10 108.00 1.1092
|
|
IC C21 C22 C23 C24 1.5269 113.24 179.71 112.17 1.5361
|
|
IC C24 C22 *C23 H3R 1.5361 112.17 -121.83 110.58 1.1131
|
|
IC H3R C22 *C23 H3S 1.1131 110.58 -118.37 108.98 1.1148
|
|
IC C22 C23 C24 C25 1.5474 112.17 -71.53 113.71 1.5370
|
|
IC C25 C23 *C24 H4R 1.5370 113.71 -121.99 109.75 1.1131
|
|
IC H4R C23 *C24 H4S 1.1131 109.75 -116.77 108.11 1.1141
|
|
IC C23 C24 C25 C26 1.5361 113.71 155.45 112.31 1.5347
|
|
IC C26 C24 *C25 H5R 1.5347 112.31 -118.66 109.50 1.1120
|
|
IC H5R C24 *C25 H5S 1.1120 109.50 -117.66 110.20 1.1116
|
|
IC C24 C25 C26 C27 1.5370 112.31 -171.99 112.88 1.5383
|
|
IC C27 C25 *C26 H6R 1.5383 112.88 -124.17 110.65 1.1114
|
|
IC H6R C25 *C26 H6S 1.1114 110.65 -116.41 107.31 1.1136
|
|
IC C25 C26 C27 C28 1.5347 112.88 140.44 113.43 1.5388
|
|
IC C28 C26 *C27 H7R 1.5388 113.43 -121.51 110.20 1.1125
|
|
IC H7R C26 *C27 H7S 1.1125 110.20 -116.85 108.13 1.1132
|
|
IC C26 C27 C28 C29 1.5383 113.43 -93.08 114.39 1.5419
|
|
IC C29 C27 *C28 H8R 1.5419 114.39 -119.27 108.35 1.1146
|
|
IC H8R C27 *C28 H8S 1.1146 108.35 -116.73 109.52 1.1117
|
|
IC C27 C28 C29 C210 1.5388 114.39 58.65 114.60 1.5372
|
|
IC C210 C28 *C29 H9R 1.5372 114.60 -121.68 108.89 1.1133
|
|
IC H9R C28 *C29 H9S 1.1133 108.89 -116.32 108.01 1.1128
|
|
IC C28 C29 C210 C211 1.5419 114.60 177.83 113.74 1.5367
|
|
IC C211 C29 *C21 H10R 6.1073 20.38 -68.62 16.15 6.0147
|
|
IC H10R C29 *C21 H10S 6.0147 16.15 59.74 1.13 5.0119
|
|
IC C29 C210 C211 C212 1.5372 113.74 -74.85 113.36 1.5358
|
|
IC C212 C210 *C21 H11R 7.3364 18.70 14.16 21.30 5.2596
|
|
IC H11R C210 *C21 H11S 5.2596 21.30 38.19 19.65 6.4510
|
|
IC C210 C211 C212 C213 1.5367 113.36 -172.01 113.38 1.5373
|
|
IC C213 C211 *C21 H12R 7.8190 15.93 -74.24 4.24 8.2187
|
|
IC H12R C211 *C21 H12S 8.2187 4.24 12.53 15.55 7.3012
|
|
IC C211 C212 C213 C214 1.5358 113.38 -61.69 114.42 1.5318
|
|
IC C214 C212 *C21 H13R 8.3133 17.59 -54.31 11.66 8.7627
|
|
IC H13R C212 *C21 H13S 8.7627 11.66 7.43 17.15 7.1546
|
|
IC C212 C213 C214 H14R 1.5373 114.42 -56.02 110.43 1.1107
|
|
IC H14R C213 *C21 H14S 9.0675 12.21 -23.37 16.25 7.5699
|
|
IC H14R C213 *C21 H14T 9.0675 12.21 -54.42 12.99 8.9126
|
|
IC C31 C32 C33 C34 1.5281 112.68 -178.50 111.72 1.5332
|
|
IC C34 C32 *C33 H3X 1.5332 111.72 -121.04 109.86 1.1142
|
|
IC H3X C32 *C33 H3Y 1.1142 109.86 -118.18 109.78 1.1144
|
|
IC C32 C33 C34 C35 1.5450 111.72 179.92 112.95 1.5367
|
|
IC C35 C33 *C34 H4X 1.5367 112.95 -121.58 108.52 1.1134
|
|
IC H4X C33 *C34 H4Y 1.1134 108.52 -117.16 108.99 1.1133
|
|
IC C33 C34 C35 C36 1.5332 112.95 172.44 113.60 1.5407
|
|
IC C36 C34 *C35 H5X 1.5407 113.60 -120.33 108.65 1.1138
|
|
IC H5X C34 *C35 H5Y 1.1138 108.65 -116.65 109.08 1.1121
|
|
IC C34 C35 C36 C37 1.5367 113.60 59.31 114.72 1.5390
|
|
IC C37 C35 *C36 H6X 1.5390 114.72 -120.81 108.04 1.1142
|
|
IC H6X C35 *C36 H6Y 1.1142 108.04 -116.56 109.13 1.1130
|
|
IC C35 C36 C37 C38 1.5407 114.72 70.57 113.66 1.5369
|
|
IC C38 C36 *C37 H7X 1.5369 113.66 -123.21 109.08 1.1096
|
|
IC H7X C36 *C37 H7Y 1.1096 109.08 -116.24 108.85 1.1133
|
|
IC C36 C37 C38 C39 1.5390 113.66 -171.01 113.66 1.5398
|
|
IC C39 C37 *C38 H8X 1.5398 113.66 -121.08 108.21 1.1134
|
|
IC H8X C37 *C38 H8Y 1.1134 108.21 -116.24 109.89 1.1099
|
|
IC C37 C38 C39 C310 1.5369 113.66 68.64 114.70 1.5406
|
|
IC C310 C38 *C39 H9X 1.5406 114.70 -122.60 108.99 1.1131
|
|
IC H9X C38 *C39 H9Y 1.1131 108.99 -116.65 108.25 1.1141
|
|
IC C38 C39 C310 C311 1.5398 114.70 59.38 113.58 1.5368
|
|
IC C311 C39 *C31 H10X 6.5292 15.94 77.17 13.71 6.8639
|
|
IC H10X C39 *C31 H10Y 6.8639 13.71 -36.51 15.24 8.2049
|
|
IC C39 C310 C311 C312 1.5406 113.58 174.79 112.92 1.5358
|
|
IC C312 C310 *C31 H11X 6.2399 19.58 -75.35 12.33 5.6792
|
|
IC H11X C310 *C31 H11Y 5.6792 12.33 22.26 16.99 7.2853
|
|
IC C310 C311 C312 C313 1.5368 112.92 177.61 113.44 1.5372
|
|
IC C313 C311 *C31 H12X 5.7740 23.07 62.66 18.90 5.7045
|
|
IC H12X C311 *C31 H12Y 5.7045 18.90 -24.95 17.04 7.2700
|
|
IC C311 C312 C313 C314 1.5358 113.44 63.25 114.44 1.5324
|
|
IC C314 C312 *C31 H13X 6.8987 21.92 -0.94 16.95 4.7878
|
|
IC H13X C312 *C31 H13Y 4.7878 16.95 49.69 20.28 5.8499
|
|
IC C312 C313 C314 H14X 1.5372 114.44 -64.16 110.75 1.1108
|
|
IC H14X C313 *C31 H14Y 7.0643 15.91 53.48 17.15 6.8864
|
|
IC H14X C313 *C31 H14Z 7.0643 15.91 42.84 5.47 7.8630
|
|
|
|
RESI DMPS -1.00 ! 2,3 dimyristoyl-D-glycero-1-Phosphatidylserine
|
|
!
|
|
! R1 - CH2
|
|
! | (-)
|
|
! R2 - CH CO2
|
|
! | (-) | (+)
|
|
! CH2 - PO4 - CH2 - CH - NH3
|
|
!
|
|
! Polar Head and glycerol backbone
|
|
GROUP !
|
|
ATOM N NH3L -0.30 ! HN2
|
|
ATOM HN1 HCL 0.33 ! |
|
|
ATOM HN2 HCL 0.33 ! |
|
|
ATOM HN3 HCL 0.33 ! |
|
|
ATOM C12 CTL1 0.21 ! (+) HN1---N---HN3
|
|
ATOM H12A HBL 0.10 ! |
|
|
GROUP ! | O13A (-)
|
|
ATOM C13 CCL 0.34 ! | ||
|
|
ATOM O13A OCL -0.67 ! H12A--C12----C13---O13B
|
|
ATOM O13B OCL -0.67 ! |
|
|
GROUP ! | alpha5
|
|
ATOM C11 CTL2 -0.08 ! |
|
|
ATOM H11A HAL2 0.09 ! H11A--C11---H11B
|
|
ATOM H11B HAL2 0.09 ! | alpha4
|
|
ATOM P PL 1.50 ! (-) O13 O12
|
|
ATOM O13 O2L -0.78 ! \ / alpha3
|
|
ATOM O14 O2L -0.78 ! P (+)
|
|
ATOM O12 OSLP -0.57 ! / \ alpha2
|
|
ATOM O11 OSLP -0.57 ! (-) O14 O11
|
|
ATOM C1 CTL2 -0.08 ! | alpha1
|
|
ATOM HA HAL2 0.09 ! HA---C1---HB
|
|
ATOM HB HAL2 0.09 ! | theta1
|
|
GROUP ! |
|
|
ATOM C2 CTL1 0.17 ! HS---C2--------------
|
|
ATOM HS HAL1 0.09 ! | beta1 |
|
|
ATOM O21 OSL -0.49 ! O22 O21 theta3
|
|
ATOM C21 CL 0.90 ! \\ / beta2 |
|
|
ATOM O22 OBL -0.63 ! C21 |
|
|
ATOM C22 CTL2 -0.22 ! | beta3 |
|
|
ATOM H2R HAL2 0.09 ! H2R---C22---H2S |
|
|
ATOM H2S HAL2 0.09 ! | |
|
|
GROUP ! | beta4 |
|
|
ATOM C3 CTL2 0.08 ! | |
|
|
ATOM HX HAL2 0.09 ! | HX---C3---HY
|
|
ATOM HY HAL2 0.09 ! | | gamma1
|
|
ATOM O31 OSL -0.49 ! | O32 O31
|
|
ATOM C31 CL 0.90 ! | \\ / gamma2
|
|
ATOM O32 OBL -0.63 ! | C31
|
|
ATOM C32 CTL2 -0.22 ! | | gamma3
|
|
ATOM H2X HAL2 0.09 ! | H2X---C32---H2Y
|
|
ATOM H2Y HAL2 0.09 ! | |
|
|
GROUP ! | | gamma4
|
|
ATOM C23 CTL2 -0.18 ! | |
|
|
ATOM H3R HAL2 0.09 ! H3R ---C23---H3S
|
|
ATOM H3S HAL2 0.09 ! | |
|
|
GROUP !
|
|
ATOM C24 CTL2 -0.18 ! |
|
|
ATOM H4R HAL2 0.09 ! H4R ---C24---H4S |
|
|
ATOM H4S HAL2 0.09 ! |
|
|
GROUP !
|
|
ATOM C25 CTL2 -0.18 ! | |
|
|
ATOM H5R HAL2 0.09 ! H5R ---C25---H5S
|
|
ATOM H5S HAL2 0.09 ! | |
|
|
GROUP !
|
|
ATOM C26 CTL2 -0.18 ! |
|
|
ATOM H6R HAL2 0.09 ! H6R ---C26---H6S |
|
|
ATOM H6S HAL2 0.09 ! |
|
|
GROUP !
|
|
ATOM C27 CTL2 -0.18 ! | |
|
|
ATOM H7R HAL2 0.09 ! H7R ---C27---H7S
|
|
ATOM H7S HAL2 0.09 ! | |
|
|
GROUP !
|
|
ATOM C28 CTL2 -0.18 ! |
|
|
ATOM H8R HAL2 0.09 ! H8R ---C28---H8S |
|
|
ATOM H8S HAL2 0.09 ! |
|
|
GROUP !
|
|
ATOM C29 CTL2 -0.18 ! | |
|
|
ATOM H9R HAL2 0.09 ! H9R ---C29---H9S
|
|
ATOM H9S HAL2 0.09 ! | |
|
|
GROUP !
|
|
ATOM C210 CTL2 -0.18 ! |
|
|
ATOM H10R HAL2 0.09 ! H10R---C210--H10S |
|
|
ATOM H10S HAL2 0.09 ! |
|
|
GROUP !
|
|
ATOM C211 CTL2 -0.18 ! | |
|
|
ATOM H11R HAL2 0.09 ! H11R---C211--H11S
|
|
ATOM H11S HAL2 0.09 ! | |
|
|
GROUP !
|
|
ATOM C212 CTL2 -0.18 ! |
|
|
ATOM H12R HAL2 0.09 ! H12R---C212--H12S |
|
|
ATOM H12S HAL2 0.09 ! |
|
|
GROUP !
|
|
ATOM C213 CTL2 -0.18 ! | |
|
|
ATOM H13R HAL2 0.09 ! H13R---C213--H13S
|
|
ATOM H13S HAL2 0.09 ! | |
|
|
GROUP !
|
|
ATOM C214 CTL3 -0.27 ! |
|
|
ATOM H14R HAL3 0.09 ! H14R---C214--H14S |
|
|
ATOM H14S HAL3 0.09 ! |
|
|
ATOM H14T HAL3 0.09 ! H14T |
|
|
GROUP !
|
|
ATOM C33 CTL2 -0.18 ! |
|
|
ATOM H3X HAL2 0.09 ! H3X ---C33---H3Y
|
|
ATOM H3Y HAL2 0.09 ! |
|
|
GROUP !
|
|
ATOM C34 CTL2 -0.18 ! |
|
|
ATOM H4X HAL2 0.09 ! H4X ---C34---H4Y
|
|
ATOM H4Y HAL2 0.09 ! |
|
|
GROUP !
|
|
ATOM C35 CTL2 -0.18 ! |
|
|
ATOM H5X HAL2 0.09 ! H5X ---C35---H5Y
|
|
ATOM H5Y HAL2 0.09 ! |
|
|
GROUP !
|
|
ATOM C36 CTL2 -0.18 ! |
|
|
ATOM H6X HAL2 0.09 ! H6X ---C36---H6Y
|
|
ATOM H6Y HAL2 0.09 ! |
|
|
GROUP !
|
|
ATOM C37 CTL2 -0.18 ! |
|
|
ATOM H7X HAL2 0.09 ! H7X ---C37---H7Y
|
|
ATOM H7Y HAL2 0.09 ! |
|
|
GROUP !
|
|
ATOM C38 CTL2 -0.18 ! |
|
|
ATOM H8X HAL2 0.09 ! H8X ---C38---H8Y
|
|
ATOM H8Y HAL2 0.09 ! |
|
|
GROUP !
|
|
ATOM C39 CTL2 -0.18 ! |
|
|
ATOM H9X HAL2 0.09 ! H9X ---C39---H9Y
|
|
ATOM H9Y HAL2 0.09 ! |
|
|
GROUP !
|
|
ATOM C310 CTL2 -0.18 ! |
|
|
ATOM H10X HAL2 0.09 ! H10X---C310--H10Y
|
|
ATOM H10Y HAL2 0.09 ! |
|
|
GROUP !
|
|
ATOM C311 CTL2 -0.18 ! |
|
|
ATOM H11X HAL2 0.09 ! H11X---C311--H11Y
|
|
ATOM H11Y HAL2 0.09 ! |
|
|
GROUP !
|
|
ATOM C312 CTL2 -0.18 ! |
|
|
ATOM H12X HAL2 0.09 ! H12X---C312--H12Y
|
|
ATOM H12Y HAL2 0.09 ! |
|
|
GROUP !
|
|
ATOM C313 CTL2 -0.18 ! |
|
|
ATOM H13X HAL2 0.09 ! H13X---C313--H13Y
|
|
ATOM H13Y HAL2 0.09 ! |
|
|
GROUP !
|
|
ATOM C314 CTL3 -0.27 ! |
|
|
ATOM H14X HAL3 0.09 ! H14X---C314--H14Y
|
|
ATOM H14Y HAL3 0.09 ! |
|
|
ATOM H14Z HAL3 0.09 ! H14Z
|
|
|
|
! Polar Head
|
|
BOND N HN1 N HN2 N HN3 N C12
|
|
BOND O13B C13 C13 C12
|
|
DOUBLE C13 O13A
|
|
BOND C12 H12A C12 C11 C1 O11
|
|
BOND C11 H11A C11 H11B C11 O12
|
|
BOND O12 P P O11 P O13 P O14
|
|
! Glycerol Backbone
|
|
BOND C1 HA C1 HB C1 C2
|
|
BOND C2 HS C2 C3 C2 O21
|
|
BOND C3 HX C3 HY C3 O31
|
|
! Chain #2
|
|
BOND O21 C21
|
|
BOND C21 C22
|
|
DOUBLE C21 O22
|
|
BOND C22 H2R C22 H2S C22 C23
|
|
BOND C23 H3R C23 H3S C23 C24
|
|
BOND C24 H4R C24 H4S C24 C25
|
|
BOND C25 H5R C25 H5S C25 C26
|
|
BOND C26 H6R C26 H6S C26 C27
|
|
BOND C27 H7R C27 H7S C27 C28
|
|
BOND C28 H8R C28 H8S C28 C29
|
|
BOND C29 H9R C29 H9S C29 C210
|
|
BOND C210 H10R C210 H10S C210 C211
|
|
BOND C211 H11R C211 H11S C211 C212
|
|
BOND C212 H12R C212 H12S C212 C213
|
|
BOND C213 H13R C213 H13S C213 C214
|
|
BOND C214 H14R C214 H14S C214 H14T
|
|
! Chain #3
|
|
BOND O31 C31
|
|
BOND C31 C32
|
|
DOUBLE C31 O32
|
|
BOND C32 H2X C32 H2Y C32 C33
|
|
BOND C33 H3X C33 H3Y C33 C34
|
|
BOND C34 H4X C34 H4Y C34 C35
|
|
BOND C35 H5X C35 H5Y C35 C36
|
|
BOND C36 H6X C36 H6Y C36 C37
|
|
BOND C37 H7X C37 H7Y C37 C38
|
|
BOND C38 H8X C38 H8Y C38 C39
|
|
BOND C39 H9X C39 H9Y C39 C310
|
|
BOND C310 H10X C310 H10Y C310 C311
|
|
BOND C311 H11X C311 H11Y C311 C312
|
|
BOND C312 H12X C312 H12Y C312 C313
|
|
BOND C313 H13X C313 H13Y C313 C314
|
|
BOND C314 H14X C314 H14Y C314 H14Z
|
|
|
|
IMPR C21 O21 C22 O22 C31 O31 C32 O32 C13 C12 O13B O13A
|
|
|
|
!IC table from IC generate, minimized geometry
|
|
IC N C12 C11 O12 1.4858 109.77 -65.50 111.66 1.4336
|
|
IC N C12 C13 O13B 1.4858 108.85 -1.67 118.22 1.2652
|
|
IC HN1 C12 *N HN2 1.0452 111.38 120.72 103.02 1.0477
|
|
IC HN1 C12 *N HN3 1.0452 111.38 -120.26 108.46 1.0568
|
|
IC HN1 N C12 C11 1.0452 111.38 123.18 109.77 1.5593
|
|
IC C11 N *C12 C13 1.5593 109.77 122.62 108.85 1.5432
|
|
IC C13 N *C12 H12A 1.5432 108.85 117.12 108.82 1.0791
|
|
IC O13B C12 *C13 O13A 1.2652 118.22 178.49 117.98 1.2552
|
|
IC O12 C12 *C11 H11A 1.4336 111.66 -118.44 107.33 1.1148
|
|
IC H11A C12 *C11 H11B 1.1148 107.33 -115.33 110.23 1.1162
|
|
IC C12 C11 O12 P 1.5593 111.66 98.49 122.72 1.5825
|
|
IC C11 O12 P O11 1.4336 122.72 -153.54 101.44 1.5841
|
|
IC O11 O12 *P O13 1.5841 101.44 -117.41 110.63 1.4730
|
|
IC O11 O12 *P O14 1.5841 101.44 112.67 106.48 1.4828
|
|
IC O12 P O11 C1 1.5825 101.44 51.40 120.57 1.4299
|
|
IC P O11 C1 C2 1.5841 120.57 94.31 110.59 1.5514
|
|
IC C2 O11 *C1 HA 1.5514 110.59 -124.77 112.69 1.1134
|
|
IC HA O11 *C1 HB 1.1134 112.69 -117.39 108.43 1.1132
|
|
IC O11 C1 C2 C3 1.4299 110.59 56.91 110.13 1.5557
|
|
IC C3 C1 *C2 O21 1.5557 110.13 121.33 110.22 1.4406
|
|
IC C3 C1 *C2 HS 1.5557 110.13 -116.58 109.10 1.1161
|
|
IC C1 C2 O21 C21 1.5514 110.22 74.77 115.03 1.3189
|
|
IC C2 O21 C21 C22 1.4406 115.03 -174.87 109.18 1.5267
|
|
IC C22 O21 *C21 O22 1.5267 109.18 -178.97 126.08 1.2208
|
|
IC O21 C21 C22 C23 1.3189 109.18 147.16 112.13 1.5469
|
|
IC C23 C21 *C22 H2R 1.5469 112.13 -120.96 108.38 1.1106
|
|
IC H2R C21 *C22 H2S 1.1106 108.38 -117.19 107.82 1.1080
|
|
IC C1 C2 C3 O31 1.5514 110.13 177.33 112.10 1.4464
|
|
IC O31 C2 *C3 HX 1.4464 112.10 -126.05 108.82 1.1147
|
|
IC HX C2 *C3 HY 1.1147 108.82 -114.63 106.97 1.1139
|
|
IC C2 C3 O31 C31 1.5557 112.10 -95.35 115.74 1.3256
|
|
IC C3 O31 C31 C32 1.4464 115.74 176.51 108.73 1.5289
|
|
IC C32 O31 *C31 O32 1.5289 108.73 179.39 126.49 1.2173
|
|
IC O31 C31 C32 C33 1.3256 108.73 -164.90 111.78 1.5438
|
|
IC C33 C31 *C32 H2X 1.5438 111.78 -121.18 107.70 1.1089
|
|
IC H2X C31 *C32 H2Y 1.1089 107.70 -117.52 108.21 1.1093
|
|
IC C21 C22 C23 C24 1.5267 112.13 -173.46 112.29 1.5354
|
|
IC C24 C22 *C23 H3R 1.5354 112.29 -123.07 110.79 1.1131
|
|
IC H3R C22 *C23 H3S 1.1131 110.79 -117.84 108.75 1.1160
|
|
IC C22 C23 C24 C25 1.5469 112.29 -73.86 114.15 1.5392
|
|
IC C25 C23 *C24 H4R 1.5392 114.15 -121.75 109.46 1.1137
|
|
IC H4R C23 *C24 H4S 1.1137 109.46 -116.12 108.02 1.1136
|
|
IC C23 C24 C25 C26 1.5354 114.15 138.76 112.43 1.5367
|
|
IC C26 C24 *C25 H5R 1.5367 112.43 -121.50 110.46 1.1121
|
|
IC H5R C24 *C25 H5S 1.1121 110.46 -117.08 108.30 1.1134
|
|
IC C24 C25 C26 C27 1.5392 112.43 -80.69 112.18 1.5362
|
|
IC C27 C25 *C26 H6R 1.5362 112.18 -120.78 109.92 1.1128
|
|
IC H6R C25 *C26 H6S 1.1128 109.92 -117.54 108.59 1.1129
|
|
IC C25 C26 C27 C28 1.5367 112.18 157.36 113.40 1.5360
|
|
IC C28 C26 *C27 H7R 1.5360 113.40 -120.39 108.49 1.1126
|
|
IC H7R C26 *C27 H7S 1.1126 108.49 -116.63 109.16 1.1122
|
|
IC C26 C27 C28 C29 1.5362 113.40 171.72 113.83 1.5403
|
|
IC C29 C27 *C28 H8R 1.5403 113.83 -121.54 109.21 1.1130
|
|
IC H8R C27 *C28 H8S 1.1130 109.21 -116.82 108.47 1.1133
|
|
IC C27 C28 C29 C210 1.5360 113.83 48.81 115.14 1.5405
|
|
IC C210 C28 *C29 H9R 1.5405 115.14 123.12 108.85 1.1124
|
|
IC H9R C28 *C29 H9S 1.1124 108.85 116.31 108.22 1.1140
|
|
IC C28 C29 C210 C211 1.5403 115.14 57.49 115.62 1.5392
|
|
IC C211 C29 *C21 H10R 5.5834 20.76 82.55 12.77 5.2155
|
|
IC H10R C29 *C21 H10S 5.2155 12.77 -29.19 18.29 6.7126
|
|
IC C29 C210 C211 C212 1.5405 115.62 61.83 115.64 1.5400
|
|
IC C212 C210 *C21 H11R 6.9148 21.84 -27.60 20.30 5.0048
|
|
IC H11R C210 *C21 H11S 5.0048 20.30 60.48 20.63 5.1267
|
|
IC C210 C211 C212 C213 1.5392 115.64 68.06 114.54 1.5387
|
|
IC C213 C211 *C21 H12R 7.8860 10.25 -61.74 16.43 6.8022
|
|
IC H12R C211 *C21 H12S 6.8022 16.43 -53.00 8.88 7.5347
|
|
IC C211 C212 C213 C214 1.5400 114.54 -96.54 114.70 1.5325
|
|
IC C214 C212 *C21 H13R 8.9829 11.30 -76.75 10.99 8.4977
|
|
IC H13R C212 *C21 H13S 8.4977 10.99 37.09 16.91 7.4427
|
|
IC C212 C213 C214 H14R 1.5387 114.70 -58.95 110.31 1.1111
|
|
IC H14R C213 *C21 H14S 9.5741 9.14 -78.92 7.58 9.7374
|
|
IC H14R C213 *C21 H14T 9.5741 9.14 -43.73 14.18 8.6761
|
|
IC C31 C32 C33 C34 1.5289 111.78 -179.81 112.76 1.5334
|
|
IC C34 C32 *C33 H3X 1.5334 112.76 -120.90 109.05 1.1126
|
|
IC H3X C32 *C33 H3Y 1.1126 109.05 -117.56 109.79 1.1148
|
|
IC C32 C33 C34 C35 1.5438 112.76 -179.27 112.12 1.5371
|
|
IC C35 C33 *C34 H4X 1.5371 112.12 -121.69 108.46 1.1110
|
|
IC H4X C33 *C34 H4Y 1.1110 108.46 -117.05 109.47 1.1128
|
|
IC C33 C34 C35 C36 1.5334 112.12 -177.32 113.98 1.5395
|
|
IC C36 C34 *C35 H5X 1.5395 113.98 -120.62 108.03 1.1141
|
|
IC H5X C34 *C35 H5Y 1.1141 108.03 -116.11 109.21 1.1116
|
|
IC C34 C35 C36 C37 1.5371 113.98 67.64 114.63 1.5396
|
|
IC C37 C35 *C36 H6X 1.5396 114.63 -121.76 108.19 1.1135
|
|
IC H6X C35 *C36 H6Y 1.1135 108.19 -116.59 108.91 1.1134
|
|
IC C35 C36 C37 C38 1.5395 114.63 69.45 113.46 1.5389
|
|
IC C38 C36 *C37 H7X 1.5389 113.46 -123.20 109.09 1.1099
|
|
IC H7X C36 *C37 H7Y 1.1099 109.09 -116.49 108.73 1.1135
|
|
IC C36 C37 C38 C39 1.5396 113.46 -174.23 114.27 1.5408
|
|
IC C39 C37 *C38 H8X 1.5408 114.27 -120.60 107.53 1.1141
|
|
IC H8X C37 *C38 H8Y 1.1141 107.53 -116.34 110.06 1.1095
|
|
IC C37 C38 C39 C310 1.5389 114.27 77.75 115.25 1.5942
|
|
IC C310 C38 *C39 H9X 1.5942 115.25 -124.52 109.22 1.1126
|
|
IC H9X C38 *C39 H9Y 1.1126 109.22 -114.49 108.25 1.1149
|
|
IC C38 C39 C310 C311 1.5408 115.25 -1.83 128.87 1.5918
|
|
IC C311 C39 *C31 H10X 5.9864 15.43 -44.24 11.75 7.2949
|
|
IC H10X C39 *C31 H10Y 7.2949 11.75 91.51 11.63 7.2571
|
|
IC C39 C310 C311 C312 1.5942 128.87 122.79 114.86 1.5432
|
|
IC C312 C310 *C31 H11X 5.9352 18.57 -131.67 3.88 5.2775
|
|
IC H11X C310 *C31 H11Y 5.2775 3.88 -148.78 13.72 5.9318
|
|
IC C310 C311 C312 C313 1.5918 114.86 -107.36 114.68 1.5403
|
|
IC C313 C311 *C31 H12X 5.3509 25.70 57.62 21.12 5.6041
|
|
IC H12X C311 *C31 H12Y 5.6041 21.12 -28.67 17.17 7.0158
|
|
IC C311 C312 C313 C314 1.5432 114.68 73.28 115.35 1.5320
|
|
IC C314 C312 *C31 H13X 6.3480 24.10 4.58 16.30 4.2989
|
|
IC H13X C312 *C31 H13Y 4.2989 16.30 46.63 21.34 5.5244
|
|
IC C312 C313 C314 H14X 1.5403 115.35 -64.19 110.85 1.1089
|
|
IC H14X C313 *C31 H14Y 6.4590 18.46 50.83 19.65 6.2760
|
|
IC H14X C313 *C31 H14Z 6.4590 18.46 36.61 7.86 7.3589
|
|
|
|
RESI DMPA -1.00 ! 2,3 dimyristoyl-D-glycero-1-Phosphatidic acid
|
|
!
|
|
! R1 - CH2
|
|
! |
|
|
! R2 - CH
|
|
! | (-)
|
|
! CH2 - PO4 - H
|
|
!
|
|
! Polar Head and glycerol backbone
|
|
GROUP ! H12
|
|
! |
|
|
ATOM P PL 1.50 ! (-) O13 O12
|
|
ATOM O13 O2L -0.82 ! \ / alpha3
|
|
ATOM O14 O2L -0.82 ! P (+)
|
|
ATOM O12 OHL -0.68 ! / \ alpha2
|
|
ATOM H12 HOL 0.34 ! (-) O14 O11
|
|
ATOM O11 OSLP -0.62 ! |
|
|
ATOM C1 CTL2 -0.08 ! | alpha1
|
|
ATOM HA HAL2 0.09 ! HA---C1---HB
|
|
ATOM HB HAL2 0.09 ! | theta1
|
|
GROUP ! |
|
|
ATOM C2 CTL1 0.17 ! HS---C2--------------
|
|
ATOM HS HAL1 0.09 ! | beta1 |
|
|
ATOM O21 OSL -0.49 ! O22 O21 theta3
|
|
ATOM C21 CL 0.90 ! \\ / beta2 |
|
|
ATOM O22 OBL -0.63 ! C21 |
|
|
ATOM C22 CTL2 -0.22 ! | beta3 |
|
|
ATOM H2R HAL2 0.09 ! H2R---C22---H2S |
|
|
ATOM H2S HAL2 0.09 ! | |
|
|
GROUP ! | beta4 |
|
|
ATOM C3 CTL2 0.08 ! | |
|
|
ATOM HX HAL2 0.09 ! | HX---C3---HY
|
|
ATOM HY HAL2 0.09 ! | | gamma1
|
|
ATOM O31 OSL -0.49 ! | O32 O31
|
|
ATOM C31 CL 0.90 ! | \\ / gamma2
|
|
ATOM O32 OBL -0.63 ! | C31
|
|
ATOM C32 CTL2 -0.22 ! | | gamma3
|
|
ATOM H2X HAL2 0.09 ! | H2X---C32---H2Y
|
|
ATOM H2Y HAL2 0.09 ! | |
|
|
GROUP ! | | gamma4
|
|
ATOM C23 CTL2 -0.18 ! | |
|
|
ATOM H3R HAL2 0.09 ! H3R ---C23---H3S
|
|
ATOM H3S HAL2 0.09 ! | |
|
|
GROUP !
|
|
ATOM C24 CTL2 -0.18 ! |
|
|
ATOM H4R HAL2 0.09 ! H4R ---C24---H4S |
|
|
ATOM H4S HAL2 0.09 ! |
|
|
GROUP !
|
|
ATOM C25 CTL2 -0.18 ! | |
|
|
ATOM H5R HAL2 0.09 ! H5R ---C25---H5S
|
|
ATOM H5S HAL2 0.09 ! | |
|
|
GROUP !
|
|
ATOM C26 CTL2 -0.18 ! |
|
|
ATOM H6R HAL2 0.09 ! H6R ---C26---H6S |
|
|
ATOM H6S HAL2 0.09 ! |
|
|
GROUP !
|
|
ATOM C27 CTL2 -0.18 ! | |
|
|
ATOM H7R HAL2 0.09 ! H7R ---C27---H7S
|
|
ATOM H7S HAL2 0.09 ! | |
|
|
GROUP !
|
|
ATOM C28 CTL2 -0.18 ! |
|
|
ATOM H8R HAL2 0.09 ! H8R ---C28---H8S |
|
|
ATOM H8S HAL2 0.09 ! |
|
|
GROUP !
|
|
ATOM C29 CTL2 -0.18 ! | |
|
|
ATOM H9R HAL2 0.09 ! H9R ---C29---H9S
|
|
ATOM H9S HAL2 0.09 ! | |
|
|
GROUP !
|
|
ATOM C210 CTL2 -0.18 ! |
|
|
ATOM H10R HAL2 0.09 ! H10R---C210--H10S |
|
|
ATOM H10S HAL2 0.09 ! |
|
|
GROUP !
|
|
ATOM C211 CTL2 -0.18 ! | |
|
|
ATOM H11R HAL2 0.09 ! H11R---C211--H11S
|
|
ATOM H11S HAL2 0.09 ! | |
|
|
GROUP !
|
|
ATOM C212 CTL2 -0.18 ! |
|
|
ATOM H12R HAL2 0.09 ! H12R---C212--H12S |
|
|
ATOM H12S HAL2 0.09 ! |
|
|
GROUP !
|
|
ATOM C213 CTL2 -0.18 ! | |
|
|
ATOM H13R HAL2 0.09 ! H13R---C213--H13S
|
|
ATOM H13S HAL2 0.09 ! | |
|
|
GROUP !
|
|
ATOM C214 CTL3 -0.27 ! |
|
|
ATOM H14R HAL3 0.09 ! H14R---C214--H14S |
|
|
ATOM H14S HAL3 0.09 ! |
|
|
ATOM H14T HAL3 0.09 ! H14T |
|
|
GROUP !
|
|
ATOM C33 CTL2 -0.18 ! |
|
|
ATOM H3X HAL2 0.09 ! H3X ---C33---H3Y
|
|
ATOM H3Y HAL2 0.09 ! |
|
|
GROUP !
|
|
ATOM C34 CTL2 -0.18 ! |
|
|
ATOM H4X HAL2 0.09 ! H4X ---C34---H4Y
|
|
ATOM H4Y HAL2 0.09 ! |
|
|
GROUP !
|
|
ATOM C35 CTL2 -0.18 ! |
|
|
ATOM H5X HAL2 0.09 ! H5X ---C35---H5Y
|
|
ATOM H5Y HAL2 0.09 ! |
|
|
GROUP !
|
|
ATOM C36 CTL2 -0.18 ! |
|
|
ATOM H6X HAL2 0.09 ! H6X ---C36---H6Y
|
|
ATOM H6Y HAL2 0.09 ! |
|
|
GROUP !
|
|
ATOM C37 CTL2 -0.18 ! |
|
|
ATOM H7X HAL2 0.09 ! H7X ---C37---H7Y
|
|
ATOM H7Y HAL2 0.09 ! |
|
|
GROUP !
|
|
ATOM C38 CTL2 -0.18 ! |
|
|
ATOM H8X HAL2 0.09 ! H8X ---C38---H8Y
|
|
ATOM H8Y HAL2 0.09 ! |
|
|
GROUP !
|
|
ATOM C39 CTL2 -0.18 ! |
|
|
ATOM H9X HAL2 0.09 ! H9X ---C39---H9Y
|
|
ATOM H9Y HAL2 0.09 ! |
|
|
GROUP !
|
|
ATOM C310 CTL2 -0.18 ! |
|
|
ATOM H10X HAL2 0.09 ! H10X---C310--H10Y
|
|
ATOM H10Y HAL2 0.09 ! |
|
|
GROUP !
|
|
ATOM C311 CTL2 -0.18 ! |
|
|
ATOM H11X HAL2 0.09 ! H11X---C311--H11Y
|
|
ATOM H11Y HAL2 0.09 ! |
|
|
GROUP !
|
|
ATOM C312 CTL2 -0.18 ! |
|
|
ATOM H12X HAL2 0.09 ! H12X---C312--H12Y
|
|
ATOM H12Y HAL2 0.09 ! |
|
|
GROUP !
|
|
ATOM C313 CTL2 -0.18 ! |
|
|
ATOM H13X HAL2 0.09 ! H13X---C313--H13Y
|
|
ATOM H13Y HAL2 0.09 ! |
|
|
GROUP !
|
|
ATOM C314 CTL3 -0.27 ! |
|
|
ATOM H14X HAL3 0.09 ! H14X---C314--H14Y
|
|
ATOM H14Y HAL3 0.09 ! |
|
|
ATOM H14Z HAL3 0.09 ! H14Z
|
|
|
|
! Polar Head
|
|
BOND O12 P P O11 P O13 P O14
|
|
BOND O12 H12 O11 C1
|
|
! Glycerol Backbone
|
|
BOND C1 HA C1 HB C1 C2
|
|
BOND C2 HS C2 C3 C2 O21
|
|
BOND C3 HX C3 HY C3 O31
|
|
! Chain #2
|
|
BOND O21 C21
|
|
BOND C21 C22
|
|
DOUBLE C21 O22
|
|
BOND C22 H2R C22 H2S C22 C23
|
|
BOND C23 H3R C23 H3S C23 C24
|
|
BOND C24 H4R C24 H4S C24 C25
|
|
BOND C25 H5R C25 H5S C25 C26
|
|
BOND C26 H6R C26 H6S C26 C27
|
|
BOND C27 H7R C27 H7S C27 C28
|
|
BOND C28 H8R C28 H8S C28 C29
|
|
BOND C29 H9R C29 H9S C29 C210
|
|
BOND C210 H10R C210 H10S C210 C211
|
|
BOND C211 H11R C211 H11S C211 C212
|
|
BOND C212 H12R C212 H12S C212 C213
|
|
BOND C213 H13R C213 H13S C213 C214
|
|
BOND C214 H14R C214 H14S C214 H14T
|
|
! Chain #3
|
|
BOND O31 C31
|
|
BOND C31 C32
|
|
DOUBLE C31 O32
|
|
BOND C32 H2X C32 H2Y C32 C33
|
|
BOND C33 H3X C33 H3Y C33 C34
|
|
BOND C34 H4X C34 H4Y C34 C35
|
|
BOND C35 H5X C35 H5Y C35 C36
|
|
BOND C36 H6X C36 H6Y C36 C37
|
|
BOND C37 H7X C37 H7Y C37 C38
|
|
BOND C38 H8X C38 H8Y C38 C39
|
|
BOND C39 H9X C39 H9Y C39 C310
|
|
BOND C310 H10X C310 H10Y C310 C311
|
|
BOND C311 H11X C311 H11Y C311 C312
|
|
BOND C312 H12X C312 H12Y C312 C313
|
|
BOND C313 H13X C313 H13Y C313 C314
|
|
BOND C314 H14X C314 H14Y C314 H14Z
|
|
|
|
IMPR C21 O21 C22 O22 C31 O31 C32 O32
|
|
|
|
!IC table from IC generate, minimized geometry
|
|
IC O11 P O12 H12 1.5789 105.28 179.39 105.08 0.9601
|
|
IC O12 O11 *P O13 1.5667 105.28 111.83 112.10 1.4709
|
|
IC O12 O11 *P O14 1.5667 105.28 -111.35 111.87 1.4700
|
|
IC O12 P O11 C1 1.5667 105.28 -68.74 121.14 1.4306
|
|
IC P O11 C1 C2 1.5789 121.14 94.60 111.38 1.5535
|
|
IC C2 O11 *C1 HA 1.5535 111.38 -124.61 113.12 1.1163
|
|
IC HA O11 *C1 HB 1.1163 113.12 -117.86 107.52 1.1125
|
|
IC O11 C1 C2 C3 1.4306 111.38 34.79 111.14 1.5566
|
|
IC C3 C1 *C2 O21 1.5566 111.14 119.87 110.44 1.4391
|
|
IC C3 C1 *C2 HS 1.5566 111.14 -117.42 108.74 1.1158
|
|
IC C1 C2 O21 C21 1.5535 110.44 72.92 116.07 1.3132
|
|
IC C2 O21 C21 C22 1.4391 116.07 -176.55 107.94 1.5301
|
|
IC C22 O21 *C21 O22 1.5301 107.94 -177.86 126.98 1.2166
|
|
IC O21 C21 C22 C23 1.3132 107.94 161.44 112.88 1.5461
|
|
IC C23 C21 *C22 H2R 1.5461 112.88 -121.42 107.99 1.1101
|
|
IC H2R C21 *C22 H2S 1.1101 107.99 -116.61 107.35 1.1081
|
|
IC C1 C2 C3 O31 1.5535 111.14 178.34 111.61 1.4464
|
|
IC O31 C2 *C3 HX 1.4464 111.61 -125.67 108.73 1.1145
|
|
IC HX C2 *C3 HY 1.1145 108.73 -115.18 107.65 1.1128
|
|
IC C2 C3 O31 C31 1.5566 111.61 -92.62 116.14 1.3219
|
|
IC C3 O31 C31 C32 1.4464 116.14 172.46 108.16 1.5293
|
|
IC C32 O31 *C31 O32 1.5293 108.16 179.61 127.04 1.2163
|
|
IC O31 C31 C32 C33 1.3219 108.16 -165.86 112.47 1.5442
|
|
IC C33 C31 *C32 H2X 1.5442 112.47 -121.22 107.28 1.1091
|
|
IC H2X C31 *C32 H2Y 1.1091 107.28 -117.11 108.17 1.1093
|
|
IC C21 C22 C23 C24 1.5301 112.88 -179.46 112.01 1.5353
|
|
IC C24 C22 *C23 H3R 1.5353 112.01 -122.58 110.58 1.1132
|
|
IC H3R C22 *C23 H3S 1.1132 110.58 -117.58 108.46 1.1152
|
|
IC C22 C23 C24 C25 1.5461 112.01 -76.56 113.48 1.5387
|
|
IC C25 C23 *C24 H4R 1.5387 113.48 -121.53 109.58 1.1132
|
|
IC H4R C23 *C24 H4S 1.1132 109.58 -116.31 108.08 1.1132
|
|
IC C23 C24 C25 C26 1.5353 113.48 141.29 113.06 1.5362
|
|
IC C26 C24 *C25 H5R 1.5362 113.06 -121.25 110.07 1.1126
|
|
IC H5R C24 *C25 H5S 1.1126 110.07 -116.77 108.36 1.1131
|
|
IC C24 C25 C26 C27 1.5387 113.06 -79.04 112.34 1.5366
|
|
IC C27 C25 *C26 H6R 1.5366 112.34 -120.02 109.21 1.1133
|
|
IC H6R C25 *C26 H6S 1.1133 109.21 -117.63 109.27 1.1124
|
|
IC C25 C26 C27 C28 1.5362 112.34 173.35 112.96 1.5348
|
|
IC C28 C26 *C27 H7R 1.5348 112.96 -121.40 109.06 1.1128
|
|
IC H7R C26 *C27 H7S 1.1128 109.06 -116.95 108.88 1.1129
|
|
IC C26 C27 C28 C29 1.5366 112.96 172.03 113.68 1.5380
|
|
IC C29 C27 *C28 H8R 1.5380 113.68 -121.52 109.14 1.1129
|
|
IC H8R C27 *C28 H8S 1.1129 109.14 -117.01 108.49 1.1135
|
|
IC C27 C28 C29 C210 1.5348 113.68 53.19 113.73 1.5374
|
|
IC C210 C28 *C29 H9R 1.5374 113.73 121.72 108.40 1.1126
|
|
IC H9R C28 *C29 H9S 1.1126 108.40 116.86 109.29 1.1131
|
|
IC C28 C29 C210 C211 1.5380 113.73 168.39 113.38 1.5380
|
|
IC C211 C29 *C21 H10R 7.3620 20.35 -50.22 17.35 6.2941
|
|
IC H10R C29 *C21 H10S 6.2941 17.35 60.06 12.17 5.4122
|
|
IC C29 C210 C211 C212 1.5374 113.38 -102.08 113.97 1.5389
|
|
IC C212 C210 *C21 H11R 8.2919 13.68 44.45 18.11 6.9239
|
|
IC H11R C210 *C21 H11S 6.9239 18.11 31.91 10.90 8.0810
|
|
IC C210 C211 C212 C213 1.5380 113.97 60.74 114.36 1.5347
|
|
IC C213 C211 *C21 H12R 9.1967 12.69 44.64 16.08 7.8088
|
|
IC H12R C211 *C21 H12S 7.8088 16.08 29.26 9.70 9.0362
|
|
IC C211 C212 C213 C214 1.5389 114.36 178.80 113.09 1.5310
|
|
IC C214 C212 *C21 H13R 10.2849 9.96 -37.09 14.45 8.6808
|
|
IC H13R C212 *C21 H13S 8.6808 14.45 -37.48 10.07 9.7760
|
|
IC C212 C213 C214 H14R 1.5347 113.09 179.23 110.64 1.1108
|
|
IC H14R C213 *C21 H14S 10.9911 7.12 79.61 7.64 10.9245
|
|
IC H14R C213 *C21 H14T 10.9911 7.12 38.17 12.33 9.9358
|
|
IC C31 C32 C33 C34 1.5293 112.47 -174.51 111.81 1.5321
|
|
IC C34 C32 *C33 H3X 1.5321 111.81 -121.75 109.76 1.1134
|
|
IC H3X C32 *C33 H3Y 1.1134 109.76 -117.95 109.57 1.1147
|
|
IC C32 C33 C34 C35 1.5442 111.81 -179.26 112.87 1.5358
|
|
IC C35 C33 *C34 H4X 1.5358 112.87 -121.38 108.05 1.1123
|
|
IC H4X C33 *C34 H4Y 1.1123 108.05 -116.78 109.64 1.1132
|
|
IC C33 C34 C35 C36 1.5321 112.87 -168.27 112.56 1.5361
|
|
IC C36 C34 *C35 H5X 1.5361 112.56 -121.53 108.31 1.1133
|
|
IC H5X C34 *C35 H5Y 1.1133 108.31 -117.07 109.66 1.1128
|
|
IC C34 C35 C36 C37 1.5358 112.56 78.69 112.29 1.5364
|
|
IC C37 C35 *C36 H6X 1.5364 112.29 -122.01 108.94 1.1127
|
|
IC H6X C35 *C36 H6Y 1.1127 108.94 -117.55 109.44 1.1131
|
|
IC C35 C36 C37 C38 1.5361 112.29 -168.17 113.36 1.5354
|
|
IC C38 C36 *C37 H7X 1.5354 113.36 -122.16 108.81 1.1128
|
|
IC H7X C36 *C37 H7Y 1.1128 108.81 -116.52 109.03 1.1099
|
|
IC C36 C37 C38 C39 1.5364 113.36 -173.54 113.83 1.5407
|
|
IC C39 C37 *C38 H8X 1.5407 113.83 -123.68 109.70 1.1121
|
|
IC H8X C37 *C38 H8Y 1.1121 109.70 -116.58 107.67 1.1145
|
|
IC C37 C38 C39 C310 1.5354 113.83 -73.53 116.32 1.5934
|
|
IC C310 C38 *C39 H9X 1.5934 116.32 -121.02 108.05 1.1150
|
|
IC H9X C38 *C39 H9Y 1.1150 108.05 -114.19 108.91 1.1132
|
|
IC C38 C39 C310 C311 1.5407 116.32 6.13 130.96 1.5905
|
|
IC C311 C39 *C31 H10X 7.5249 17.78 -47.48 9.72 7.8180
|
|
IC H10X C39 *C31 H10Y 7.8180 9.72 70.87 11.62 8.8894
|
|
IC C39 C310 C311 C312 1.5934 130.96 122.16 114.97 1.5461
|
|
IC C312 C310 *C31 H11X 7.0205 15.64 88.13 9.86 6.7847
|
|
IC H11X C310 *C31 H11Y 6.7847 9.86 -34.46 14.77 8.1780
|
|
IC C310 C311 C312 C313 1.5905 114.97 -94.65 115.98 1.5419
|
|
IC C313 C311 *C31 H12X 5.7287 16.69 56.04 16.50 7.0228
|
|
IC H12X C311 *C31 H12Y 7.0228 16.50 -43.96 16.17 7.8860
|
|
IC C311 C312 C313 C314 1.5461 115.98 87.01 115.71 1.5333
|
|
IC C314 C312 *C31 H13X 6.1529 21.53 -59.25 6.65 4.9479
|
|
IC H13X C312 *C31 H13Y 4.9479 6.65 125.45 14.12 5.4998
|
|
IC C312 C313 C314 H14X 1.5419 115.71 -65.51 111.33 1.1087
|
|
IC H14X C313 *C31 H14Y 6.5701 19.02 37.82 22.34 5.4586
|
|
IC H14X C313 *C31 H14Z 6.5701 19.02 49.36 15.67 7.0597
|
|
|
|
RESI DMPG -1.00 ! 2,3 dimyristoyl-D-glycero-1-Phosphatidylglycerol
|
|
!
|
|
! R1 - CH2
|
|
! |
|
|
! R2 - CH
|
|
! |
|
|
! CH2 - PO4 - CH2 - CH(OH) - CH2OH
|
|
!
|
|
! Polar Head and glycerol backbone
|
|
GROUP !
|
|
ATOM C13 CTL2 0.05 !
|
|
ATOM H13A HAL2 0.09 ! H13A
|
|
ATOM H13B HAL2 0.09 ! |
|
|
ATOM OC3 OHL -0.65 ! |
|
|
ATOM HO3 HOL 0.42 ! H13B--C13---OC3--HO3
|
|
GROUP ! |
|
|
ATOM C12 CTL1 0.14 ! |
|
|
ATOM H12A HAL1 0.09 ! |
|
|
ATOM OC2 OHL -0.65 ! H12A--C12---OC2--HO2
|
|
ATOM HO2 HOL 0.42 ! |
|
|
GROUP ! | alpha5
|
|
ATOM C11 CTL2 -0.08 ! |
|
|
ATOM H11A HAL2 0.09 ! H11A--C11---H11B
|
|
ATOM H11B HAL2 0.09 ! | alpha4
|
|
ATOM P PL 1.50 ! (-) O13 O12
|
|
ATOM O13 O2L -0.78 ! \ / alpha3
|
|
ATOM O14 O2L -0.78 ! P (+)
|
|
ATOM O12 OSLP -0.57 ! / \ alpha2
|
|
ATOM O11 OSLP -0.57 ! (-) O14 O11
|
|
ATOM C1 CTL2 -0.08 ! | alpha1
|
|
ATOM HA HAL2 0.09 ! HA---C1---HB
|
|
ATOM HB HAL2 0.09 ! | theta1
|
|
GROUP ! |
|
|
ATOM C2 CTL1 0.17 ! HS---C2--------------
|
|
ATOM HS HAL1 0.09 ! | beta1 |
|
|
ATOM O21 OSL -0.49 ! O22 O21 theta3
|
|
ATOM C21 CL 0.90 ! \\ / beta2 |
|
|
ATOM O22 OBL -0.63 ! C21 |
|
|
ATOM C22 CTL2 -0.22 ! | beta3 |
|
|
ATOM H2R HAL2 0.09 ! H2R---C22---H2S |
|
|
ATOM H2S HAL2 0.09 ! | |
|
|
GROUP ! | beta4 |
|
|
ATOM C3 CTL2 0.08 ! | |
|
|
ATOM HX HAL2 0.09 ! | HX---C3---HY
|
|
ATOM HY HAL2 0.09 ! | | gamma1
|
|
ATOM O31 OSL -0.49 ! | O32 O31
|
|
ATOM C31 CL 0.90 ! | \\ / gamma2
|
|
ATOM O32 OBL -0.63 ! | C31
|
|
ATOM C32 CTL2 -0.22 ! | | gamma3
|
|
ATOM H2X HAL2 0.09 ! | H2X---C32---H2Y
|
|
ATOM H2Y HAL2 0.09 ! | |
|
|
GROUP ! | | gamma4
|
|
ATOM C23 CTL2 -0.18 ! | |
|
|
ATOM H3R HAL2 0.09 ! H3R ---C23---H3S
|
|
ATOM H3S HAL2 0.09 ! | |
|
|
GROUP !
|
|
ATOM C24 CTL2 -0.18 ! |
|
|
ATOM H4R HAL2 0.09 ! H4R ---C24---H4S |
|
|
ATOM H4S HAL2 0.09 ! |
|
|
GROUP !
|
|
ATOM C25 CTL2 -0.18 ! | |
|
|
ATOM H5R HAL2 0.09 ! H5R ---C25---H5S
|
|
ATOM H5S HAL2 0.09 ! | |
|
|
GROUP !
|
|
ATOM C26 CTL2 -0.18 ! |
|
|
ATOM H6R HAL2 0.09 ! H6R ---C26---H6S |
|
|
ATOM H6S HAL2 0.09 ! |
|
|
GROUP !
|
|
ATOM C27 CTL2 -0.18 ! | |
|
|
ATOM H7R HAL2 0.09 ! H7R ---C27---H7S
|
|
ATOM H7S HAL2 0.09 ! | |
|
|
GROUP !
|
|
ATOM C28 CTL2 -0.18 ! |
|
|
ATOM H8R HAL2 0.09 ! H8R ---C28---H8S |
|
|
ATOM H8S HAL2 0.09 ! |
|
|
GROUP !
|
|
ATOM C29 CTL2 -0.18 ! | |
|
|
ATOM H9R HAL2 0.09 ! H9R ---C29---H9S
|
|
ATOM H9S HAL2 0.09 ! | |
|
|
GROUP !
|
|
ATOM C210 CTL2 -0.18 ! |
|
|
ATOM H10R HAL2 0.09 ! H10R---C210--H10S |
|
|
ATOM H10S HAL2 0.09 ! |
|
|
GROUP !
|
|
ATOM C211 CTL2 -0.18 ! | |
|
|
ATOM H11R HAL2 0.09 ! H11R---C211--H11S
|
|
ATOM H11S HAL2 0.09 ! | |
|
|
GROUP !
|
|
ATOM C212 CTL2 -0.18 ! |
|
|
ATOM H12R HAL2 0.09 ! H12R---C212--H12S |
|
|
ATOM H12S HAL2 0.09 ! |
|
|
GROUP !
|
|
ATOM C213 CTL2 -0.18 ! | |
|
|
ATOM H13R HAL2 0.09 ! H13R---C213--H13S
|
|
ATOM H13S HAL2 0.09 ! | |
|
|
GROUP !
|
|
ATOM C214 CTL3 -0.27 ! |
|
|
ATOM H14R HAL3 0.09 ! H14R---C214--H14S |
|
|
ATOM H14S HAL3 0.09 ! |
|
|
ATOM H14T HAL3 0.09 ! H14T |
|
|
GROUP !
|
|
ATOM C33 CTL2 -0.18 ! |
|
|
ATOM H3X HAL2 0.09 ! H3X ---C33---H3Y
|
|
ATOM H3Y HAL2 0.09 ! |
|
|
GROUP !
|
|
ATOM C34 CTL2 -0.18 ! |
|
|
ATOM H4X HAL2 0.09 ! H4X ---C34---H4Y
|
|
ATOM H4Y HAL2 0.09 ! |
|
|
GROUP !
|
|
ATOM C35 CTL2 -0.18 ! |
|
|
ATOM H5X HAL2 0.09 ! H5X ---C35---H5Y
|
|
ATOM H5Y HAL2 0.09 ! |
|
|
GROUP !
|
|
ATOM C36 CTL2 -0.18 ! |
|
|
ATOM H6X HAL2 0.09 ! H6X ---C36---H6Y
|
|
ATOM H6Y HAL2 0.09 ! |
|
|
GROUP !
|
|
ATOM C37 CTL2 -0.18 ! |
|
|
ATOM H7X HAL2 0.09 ! H7X ---C37---H7Y
|
|
ATOM H7Y HAL2 0.09 ! |
|
|
GROUP !
|
|
ATOM C38 CTL2 -0.18 ! |
|
|
ATOM H8X HAL2 0.09 ! H8X ---C38---H8Y
|
|
ATOM H8Y HAL2 0.09 ! |
|
|
GROUP !
|
|
ATOM C39 CTL2 -0.18 ! |
|
|
ATOM H9X HAL2 0.09 ! H9X ---C39---H9Y
|
|
ATOM H9Y HAL2 0.09 ! |
|
|
GROUP !
|
|
ATOM C310 CTL2 -0.18 ! |
|
|
ATOM H10X HAL2 0.09 ! H10X---C310--H10Y
|
|
ATOM H10Y HAL2 0.09 ! |
|
|
GROUP !
|
|
ATOM C311 CTL2 -0.18 ! |
|
|
ATOM H11X HAL2 0.09 ! H11X---C311--H11Y
|
|
ATOM H11Y HAL2 0.09 ! |
|
|
GROUP !
|
|
ATOM C312 CTL2 -0.18 ! |
|
|
ATOM H12X HAL2 0.09 ! H12X---C312--H12Y
|
|
ATOM H12Y HAL2 0.09 ! |
|
|
GROUP !
|
|
ATOM C313 CTL2 -0.18 ! |
|
|
ATOM H13X HAL2 0.09 ! H13X---C313--H13Y
|
|
ATOM H13Y HAL2 0.09 ! |
|
|
GROUP !
|
|
ATOM C314 CTL3 -0.27 ! |
|
|
ATOM H14X HAL3 0.09 ! H14X---C314--H14Y
|
|
ATOM H14Y HAL3 0.09 ! |
|
|
ATOM H14Z HAL3 0.09 ! H14Z
|
|
|
|
! Polar Head
|
|
BOND HO3 OC3 OC3 C13 C13 H13A C13 H13B C13 C12
|
|
BOND HO2 OC2 OC2 C12 C12 H12A C12 C11
|
|
BOND C11 H11A C11 H11B C11 O12 O11 C1
|
|
BOND O12 P P O11 P O13 P O14
|
|
! Glycerol Backbone
|
|
BOND C1 HA C1 HB C1 C2
|
|
BOND C2 HS C2 C3 C2 O21
|
|
BOND C3 HX C3 HY C3 O31
|
|
! Chain #2
|
|
BOND O21 C21
|
|
BOND C21 C22
|
|
DOUBLE C21 O22
|
|
BOND C22 H2R C22 H2S C22 C23
|
|
BOND C23 H3R C23 H3S C23 C24
|
|
BOND C24 H4R C24 H4S C24 C25
|
|
BOND C25 H5R C25 H5S C25 C26
|
|
BOND C26 H6R C26 H6S C26 C27
|
|
BOND C27 H7R C27 H7S C27 C28
|
|
BOND C28 H8R C28 H8S C28 C29
|
|
BOND C29 H9R C29 H9S C29 C210
|
|
BOND C210 H10R C210 H10S C210 C211
|
|
BOND C211 H11R C211 H11S C211 C212
|
|
BOND C212 H12R C212 H12S C212 C213
|
|
BOND C213 H13R C213 H13S C213 C214
|
|
BOND C214 H14R C214 H14S C214 H14T
|
|
! Chain #3
|
|
BOND O31 C31
|
|
BOND C31 C32
|
|
DOUBLE C31 O32
|
|
BOND C32 H2X C32 H2Y C32 C33
|
|
BOND C33 H3X C33 H3Y C33 C34
|
|
BOND C34 H4X C34 H4Y C34 C35
|
|
BOND C35 H5X C35 H5Y C35 C36
|
|
BOND C36 H6X C36 H6Y C36 C37
|
|
BOND C37 H7X C37 H7Y C37 C38
|
|
BOND C38 H8X C38 H8Y C38 C39
|
|
BOND C39 H9X C39 H9Y C39 C310
|
|
BOND C310 H10X C310 H10Y C310 C311
|
|
BOND C311 H11X C311 H11Y C311 C312
|
|
BOND C312 H12X C312 H12Y C312 C313
|
|
BOND C313 H13X C313 H13Y C313 C314
|
|
BOND C314 H14X C314 H14Y C314 H14Z
|
|
|
|
IMPR C21 O21 C22 O22 C31 O31 C32 O32
|
|
|
|
!IC table from IC generate, minimized geometry
|
|
IC C13 C12 C11 O12 1.5492 112.61 39.08 112.05 1.4332
|
|
IC OC3 C13 C12 C11 1.4273 110.57 41.85 112.61 1.5531
|
|
IC OC3 C12 *C13 H13A 1.4273 110.57 -119.10 109.19 1.1121
|
|
IC OC3 C12 *C13 H13B 1.4273 110.57 122.38 109.91 1.1106
|
|
IC C12 C13 OC3 HO3 1.5492 110.57 -58.22 102.68 0.9724
|
|
IC C11 C13 *C12 OC2 1.5531 112.61 122.46 110.08 1.4233
|
|
IC OC2 C13 *C12 H12A 1.4233 110.08 118.05 108.42 1.1125
|
|
IC C13 C12 OC2 HO2 1.5492 110.08 -83.06 103.49 0.9780
|
|
IC O12 C12 *C11 H11A 1.4332 112.05 -117.95 107.12 1.1130
|
|
IC H11A C12 *C11 H11B 1.1130 107.12 -114.86 110.00 1.1169
|
|
IC C12 C11 O12 P 1.5531 112.05 98.93 120.46 1.5860
|
|
IC C11 O12 P O11 1.4332 120.46 -62.16 100.61 1.5949
|
|
IC O11 O12 *P O13 1.5949 100.61 -114.96 109.25 1.4761
|
|
IC O11 O12 *P O14 1.5949 100.61 113.98 109.18 1.4764
|
|
IC O12 P O11 C1 1.5860 100.61 -99.43 118.25 1.4319
|
|
IC P O11 C1 C2 1.5949 118.25 -175.15 110.39 1.5502
|
|
IC C2 O11 *C1 HA 1.5502 110.39 -121.33 110.79 1.1139
|
|
IC HA O11 *C1 HB 1.1139 110.79 -120.07 110.82 1.1172
|
|
IC O11 C1 C2 C3 1.4319 110.39 53.51 111.21 1.5541
|
|
IC C3 C1 *C2 O21 1.5541 111.21 119.86 109.38 1.4369
|
|
IC C3 C1 *C2 HS 1.5541 111.21 -117.66 108.61 1.1166
|
|
IC C1 C2 O21 C21 1.5502 109.38 77.93 115.26 1.3167
|
|
IC C2 O21 C21 C22 1.4369 115.26 -172.76 108.18 1.5287
|
|
IC C22 O21 *C21 O22 1.5287 108.18 -179.77 126.45 1.2185
|
|
IC O21 C21 C22 C23 1.3167 108.18 -169.25 113.11 1.5462
|
|
IC C23 C21 *C22 H2R 1.5462 113.11 122.41 107.63 1.1094
|
|
IC H2R C21 *C22 H2S 1.1094 107.63 116.57 107.12 1.1098
|
|
IC C1 C2 C3 O31 1.5502 111.21 -166.56 111.78 1.4442
|
|
IC O31 C2 *C3 HX 1.4442 111.78 -126.14 109.25 1.1143
|
|
IC HX C2 *C3 HY 1.1143 109.25 -115.50 107.44 1.1131
|
|
IC C2 C3 O31 C31 1.5541 111.78 -93.02 117.00 1.3225
|
|
IC C3 O31 C31 C32 1.4442 117.00 178.72 108.12 1.5310
|
|
IC C32 O31 *C31 O32 1.5310 108.12 178.18 126.85 1.2164
|
|
IC O31 C31 C32 C33 1.3225 108.12 -157.23 113.09 1.5449
|
|
IC C33 C31 *C32 H2X 1.5449 113.09 121.71 108.25 1.1099
|
|
IC H2X C31 *C32 H2Y 1.1099 108.25 116.97 107.26 1.1090
|
|
IC C21 C22 C23 C24 1.5287 113.11 -172.18 112.95 1.5374
|
|
IC C24 C22 *C23 H3R 1.5374 112.95 -121.90 109.32 1.1135
|
|
IC H3R C22 *C23 H3S 1.1135 109.32 -117.44 109.53 1.1153
|
|
IC C22 C23 C24 C25 1.5462 112.95 -56.90 113.51 1.5355
|
|
IC C25 C23 *C24 H4R 1.5355 113.51 -121.64 108.81 1.1132
|
|
IC H4R C23 *C24 H4S 1.1132 108.81 -117.03 108.89 1.1135
|
|
IC C23 C24 C25 C26 1.5374 113.51 -177.01 112.98 1.5358
|
|
IC C26 C24 *C25 H5R 1.5358 112.98 -120.25 109.14 1.1132
|
|
IC H5R C24 *C25 H5S 1.1132 109.14 -117.41 109.11 1.1120
|
|
IC C24 C25 C26 C27 1.5355 112.98 -173.30 113.10 1.5381
|
|
IC C27 C25 *C26 H6R 1.5381 113.10 -122.92 109.70 1.1120
|
|
IC H6R C25 *C26 H6S 1.1120 109.70 -117.15 108.04 1.1141
|
|
IC C25 C26 C27 C28 1.5358 113.10 -69.10 114.00 1.5391
|
|
IC C28 C26 *C27 H7R 1.5391 114.00 -121.38 108.86 1.1133
|
|
IC H7R C26 *C27 H7S 1.1133 108.86 -116.07 108.55 1.1131
|
|
IC C26 C27 C28 C29 1.5381 114.00 126.36 113.71 1.5381
|
|
IC C29 C27 *C28 H8R 1.5381 113.71 -122.22 109.96 1.1122
|
|
IC H8R C27 *C28 H8S 1.1122 109.96 -116.63 108.39 1.1134
|
|
IC C27 C28 C29 C210 1.5391 113.71 -71.33 113.21 1.5374
|
|
IC C210 C28 *C29 H9R 1.5374 113.21 123.08 109.33 1.1111
|
|
IC H9R C28 *C29 H9S 1.1111 109.33 116.99 108.53 1.1137
|
|
IC C28 C29 C210 C211 1.5381 113.21 -177.16 113.69 1.5373
|
|
IC C211 C29 *C21 H10R 6.7466 20.34 -53.81 9.34 5.4537
|
|
IC H10R C29 *C21 H10S 5.4537 9.34 114.37 12.24 5.7425
|
|
IC C29 C210 C211 C212 1.5374 113.69 -99.55 114.37 1.5384
|
|
IC C212 C210 *C21 H11R 6.8917 21.93 51.85 19.82 6.3258
|
|
IC H11R C210 *C21 H11S 6.3258 19.82 -8.11 11.82 7.8041
|
|
IC C210 C211 C212 C213 1.5373 114.37 63.27 114.43 1.5340
|
|
IC C213 C211 *C21 H12R 7.8244 18.59 29.82 18.40 5.9629
|
|
IC H12R C211 *C21 H12S 5.9629 18.40 25.12 16.35 7.5133
|
|
IC C211 C212 C213 C214 1.5384 114.43 175.20 112.89 1.5310
|
|
IC C214 C212 *C21 H13R 8.4144 15.48 -51.97 16.84 7.4437
|
|
IC H13R C212 *C21 H13S 7.4437 16.84 -15.01 8.47 8.7319
|
|
IC C212 C213 C214 H14R 1.5340 112.89 179.31 110.77 1.1108
|
|
IC H14R C213 *C21 H14S 9.2035 11.48 22.44 16.11 7.7219
|
|
IC H14R C213 *C21 H14T 9.2035 11.48 55.92 12.67 8.9837
|
|
IC C31 C32 C33 C34 1.5310 113.09 -178.28 111.59 1.5346
|
|
IC C34 C32 *C33 H3X 1.5346 111.59 -120.83 109.33 1.1140
|
|
IC H3X C32 *C33 H3Y 1.1140 109.33 -117.99 110.03 1.1144
|
|
IC C32 C33 C34 C35 1.5449 111.59 -174.31 113.11 1.5364
|
|
IC C35 C33 *C34 H4X 1.5364 113.11 -122.25 108.62 1.1122
|
|
IC H4X C33 *C34 H4Y 1.1122 108.62 -116.91 108.87 1.1136
|
|
IC C33 C34 C35 C36 1.5346 113.11 178.97 113.24 1.5389
|
|
IC C36 C34 *C35 H5X 1.5389 113.24 -120.22 107.97 1.1141
|
|
IC H5X C34 *C35 H5Y 1.1141 107.97 -116.72 109.51 1.1114
|
|
IC C34 C35 C36 C37 1.5364 113.24 73.83 113.88 1.5375
|
|
IC C37 C35 *C36 H6X 1.5375 113.88 -121.61 108.15 1.1135
|
|
IC H6X C35 *C36 H6Y 1.1135 108.15 -116.83 109.39 1.1129
|
|
IC C35 C36 C37 C38 1.5389 113.88 76.26 113.19 1.5381
|
|
IC C38 C36 *C37 H7X 1.5381 113.19 -122.91 109.29 1.1105
|
|
IC H7X C36 *C37 H7Y 1.1105 109.29 -116.75 109.13 1.1135
|
|
IC C36 C37 C38 C39 1.5375 113.19 -167.61 113.26 1.5378
|
|
IC C39 C37 *C38 H8X 1.5378 113.26 -121.09 107.81 1.1135
|
|
IC H8X C37 *C38 H8Y 1.1135 107.81 -116.68 110.45 1.1117
|
|
IC C37 C38 C39 C310 1.5381 113.26 100.04 113.52 1.5398
|
|
IC C310 C38 *C39 H9X 1.5398 113.52 -123.52 109.65 1.1119
|
|
IC H9X C38 *C39 H9Y 1.1119 109.65 -117.03 108.47 1.1143
|
|
IC C38 C39 C310 C311 1.5378 113.52 -60.17 114.06 1.5370
|
|
IC C311 C39 *C31 H10X 6.4738 13.56 -53.13 14.93 7.9571
|
|
IC H10X C39 *C31 H10Y 7.9571 14.93 46.49 14.58 8.6271
|
|
IC C39 C310 C311 C312 1.5398 114.06 -176.63 113.77 1.5373
|
|
IC C312 C310 *C31 H11X 6.3576 17.14 168.76 2.60 5.6838
|
|
IC H11X C310 *C31 H11Y 5.6838 2.60 -93.22 14.15 6.5946
|
|
IC C310 C311 C312 C313 1.5370 113.77 -64.55 113.62 1.5352
|
|
IC C313 C311 *C31 H12X 6.4874 22.88 53.04 18.77 5.5392
|
|
IC H12X C311 *C31 H12Y 5.5392 18.77 -5.18 16.79 7.3137
|
|
IC C311 C312 C313 C314 1.5373 113.62 -174.69 113.22 1.5307
|
|
IC C314 C312 *C31 H13X 6.7455 22.28 -48.62 15.57 7.4716
|
|
IC H13X C312 *C31 H13Y 7.4716 15.57 -1.88 19.78 5.7427
|
|
IC C312 C313 C314 H14X 1.5352 113.22 -59.68 110.52 1.1110
|
|
IC H14X C313 *C31 H14Y 7.6334 15.18 -48.36 17.66 7.1324
|
|
IC H14X C313 *C31 H14Z 7.6334 15.18 -10.75 19.60 5.9480
|
|
|
|
RESI DPPC 0.00 ! 2,3 dipalmitoyl-D-glycero-1-Phosphatidylcholine
|
|
!
|
|
! R1 - CH2
|
|
! | (angles and atom names from Sundaralingam)
|
|
! R2 - CH
|
|
! |
|
|
! CH2 - PO4 - CH2 - CH2 - N(CH3)3
|
|
!
|
|
! Polar Head and glycerol backbone
|
|
GROUP ! H15B
|
|
ATOM N NTL -0.60 ! |
|
|
ATOM C13 CTL5 -0.35 ! H15A-C15-H15C
|
|
ATOM H13A HL 0.25 ! |
|
|
ATOM H13B HL 0.25 ! H13B | H14A
|
|
ATOM H13C HL 0.25 ! | | |
|
|
ATOM C14 CTL5 -0.35 !H13A-C13----N----C14-H14B (+)
|
|
ATOM H14A HL 0.25 ! | | |
|
|
ATOM H14B HL 0.25 ! H13C | H14C
|
|
ATOM H14C HL 0.25 ! |
|
|
ATOM C15 CTL5 -0.35 ! |
|
|
ATOM H15A HL 0.25 ! | alpha6
|
|
ATOM H15B HL 0.25 ! |
|
|
ATOM H15C HL 0.25 ! |
|
|
ATOM C12 CTL2 -0.10 ! H12A--C12---H12B
|
|
ATOM H12A HL 0.25 ! |
|
|
ATOM H12B HL 0.25 ! |
|
|
GROUP ! alpha5
|
|
ATOM C11 CTL2 -0.08 ! |
|
|
ATOM H11A HAL2 0.09 ! H11A--C11---H11B
|
|
ATOM H11B HAL2 0.09 ! | alpha4
|
|
ATOM P PL 1.50 ! (-) O13 O12
|
|
ATOM O13 O2L -0.78 ! \ / alpha3
|
|
ATOM O14 O2L -0.78 ! P (+)
|
|
ATOM O11 OSLP -0.57 ! / \ alpha2
|
|
ATOM O12 OSLP -0.57 ! (-) O14 O11
|
|
ATOM C1 CTL2 -0.08 ! | alpha1
|
|
ATOM HA HAL2 0.09 ! HA---C1---HB
|
|
ATOM HB HAL2 0.09 ! | theta1
|
|
GROUP ! |
|
|
ATOM C2 CTL1 0.17 ! HS---C2- - - - - - -
|
|
ATOM HS HAL1 0.09 ! | beta1 |
|
|
ATOM O21 OSL -0.49 ! O22 O21 theta3
|
|
ATOM C21 CL 0.90 ! \\ / beta2 |
|
|
ATOM O22 OBL -0.63 ! C21
|
|
ATOM C22 CTL2 -0.22 ! | beta3 |
|
|
ATOM H2R HAL2 0.09 ! H2R---C22---H2S
|
|
ATOM H2S HAL2 0.09 ! | |
|
|
GROUP ! beta4
|
|
ATOM C3 CTL2 0.08 ! | |
|
|
ATOM HX HAL2 0.09 ! HX---C3---HY
|
|
ATOM HY HAL2 0.09 ! | | gamma1
|
|
ATOM O31 OSL -0.49 ! O32 O31
|
|
ATOM C31 CL 0.90 ! | \\ / gamma2
|
|
ATOM O32 OBL -0.63 ! C31
|
|
ATOM C32 CTL2 -0.22 ! | | gamma3
|
|
ATOM H2X HAL2 0.09 ! H2X---C32---H2Y
|
|
ATOM H2Y HAL2 0.09 ! | |
|
|
GROUP ! gamma4
|
|
ATOM C23 CTL2 -0.18 ! | |
|
|
ATOM H3R HAL2 0.09 ! H3R ---C23---H3S
|
|
ATOM H3S HAL2 0.09 ! | |
|
|
GROUP !
|
|
ATOM C24 CTL2 -0.18 ! |
|
|
ATOM H4R HAL2 0.09 ! H4R ---C24---H4S |
|
|
ATOM H4S HAL2 0.09 ! |
|
|
GROUP !
|
|
ATOM C25 CTL2 -0.18 ! | |
|
|
ATOM H5R HAL2 0.09 ! H5R ---C25---H5S
|
|
ATOM H5S HAL2 0.09 ! | |
|
|
GROUP !
|
|
ATOM C26 CTL2 -0.18 ! |
|
|
ATOM H6R HAL2 0.09 ! H6R ---C26---H6S |
|
|
ATOM H6S HAL2 0.09 ! |
|
|
GROUP !
|
|
ATOM C27 CTL2 -0.18 ! | |
|
|
ATOM H7R HAL2 0.09 ! H7R ---C27---H7S
|
|
ATOM H7S HAL2 0.09 ! | |
|
|
GROUP !
|
|
ATOM C28 CTL2 -0.18 ! |
|
|
ATOM H8R HAL2 0.09 ! H8R ---C28---H8S |
|
|
ATOM H8S HAL2 0.09 ! |
|
|
GROUP !
|
|
ATOM C29 CTL2 -0.18 ! | |
|
|
ATOM H9R HAL2 0.09 ! H9R ---C29---H9S
|
|
ATOM H9S HAL2 0.09 ! | |
|
|
GROUP !
|
|
ATOM C210 CTL2 -0.18 ! |
|
|
ATOM H10R HAL2 0.09 ! H10R---C210--H10S |
|
|
ATOM H10S HAL2 0.09 ! |
|
|
GROUP !
|
|
ATOM C211 CTL2 -0.18 ! | |
|
|
ATOM H11R HAL2 0.09 ! H11R---C211--H11S
|
|
ATOM H11S HAL2 0.09 ! | |
|
|
GROUP !
|
|
ATOM C212 CTL2 -0.18 ! |
|
|
ATOM H12R HAL2 0.09 ! H12R---C212--H12S |
|
|
ATOM H12S HAL2 0.09 ! |
|
|
GROUP !
|
|
ATOM C213 CTL2 -0.18 ! | |
|
|
ATOM H13R HAL2 0.09 ! H13R---C213--H13S
|
|
ATOM H13S HAL2 0.09 ! | |
|
|
GROUP !
|
|
ATOM C214 CTL2 -0.18 ! | |
|
|
ATOM H14R HAL2 0.09 ! H14R---C214--H14S
|
|
ATOM H14S HAL2 0.09 ! | |
|
|
GROUP !
|
|
ATOM C215 CTL2 -0.18 ! | |
|
|
ATOM H15R HAL2 0.09 ! H15R---C215--H15S
|
|
ATOM H15S HAL2 0.09 ! | |
|
|
GROUP !
|
|
ATOM C216 CTL3 -0.27 ! |
|
|
ATOM H16R HAL3 0.09 ! H16R---C216--H16S |
|
|
ATOM H16S HAL3 0.09 ! |
|
|
ATOM H16T HAL3 0.09 ! H16T |
|
|
GROUP !
|
|
ATOM C33 CTL2 -0.18 ! |
|
|
ATOM H3X HAL2 0.09 ! H3X ---C33---H3Y
|
|
ATOM H3Y HAL2 0.09 ! |
|
|
GROUP !
|
|
ATOM C34 CTL2 -0.18 ! |
|
|
ATOM H4X HAL2 0.09 ! H4X ---C34---H4Y
|
|
ATOM H4Y HAL2 0.09 ! |
|
|
GROUP !
|
|
ATOM C35 CTL2 -0.18 ! |
|
|
ATOM H5X HAL2 0.09 ! H5X ---C35---H5Y
|
|
ATOM H5Y HAL2 0.09 ! |
|
|
GROUP !
|
|
ATOM C36 CTL2 -0.18 ! |
|
|
ATOM H6X HAL2 0.09 ! H6X ---C36---H6Y
|
|
ATOM H6Y HAL2 0.09 ! |
|
|
GROUP !
|
|
ATOM C37 CTL2 -0.18 ! |
|
|
ATOM H7X HAL2 0.09 ! H7X ---C37---H7Y
|
|
ATOM H7Y HAL2 0.09 ! |
|
|
GROUP !
|
|
ATOM C38 CTL2 -0.18 ! |
|
|
ATOM H8X HAL2 0.09 ! H8X ---C38---H8Y
|
|
ATOM H8Y HAL2 0.09 ! |
|
|
GROUP !
|
|
ATOM C39 CTL2 -0.18 ! |
|
|
ATOM H9X HAL2 0.09 ! H9X ---C39---H9Y
|
|
ATOM H9Y HAL2 0.09 ! |
|
|
GROUP !
|
|
ATOM C310 CTL2 -0.18 ! |
|
|
ATOM H10X HAL2 0.09 ! H10X---C310--H10Y
|
|
ATOM H10Y HAL2 0.09 ! |
|
|
GROUP !
|
|
ATOM C311 CTL2 -0.18 ! |
|
|
ATOM H11X HAL2 0.09 ! H11X---C311--H11Y
|
|
ATOM H11Y HAL2 0.09 ! |
|
|
GROUP !
|
|
ATOM C312 CTL2 -0.18 ! |
|
|
ATOM H12X HAL2 0.09 ! H12X---C312--H12Y
|
|
ATOM H12Y HAL2 0.09 ! |
|
|
GROUP !
|
|
ATOM C313 CTL2 -0.18 ! |
|
|
ATOM H13X HAL2 0.09 ! H13X---C313--H13Y
|
|
ATOM H13Y HAL2 0.09 ! |
|
|
GROUP !
|
|
ATOM C314 CTL2 -0.18 ! |
|
|
ATOM H14X HAL2 0.09 ! H14X---C314--H14Y
|
|
ATOM H14Y HAL2 0.09 ! |
|
|
GROUP !
|
|
ATOM C315 CTL2 -0.18 ! |
|
|
ATOM H15X HAL2 0.09 ! H15X---C315--H15Y
|
|
ATOM H15Y HAL2 0.09 ! |
|
|
GROUP !
|
|
ATOM C316 CTL3 -0.27 ! |
|
|
ATOM H16X HAL3 0.09 ! H16X---C316--H16Y
|
|
ATOM H16Y HAL3 0.09 ! |
|
|
ATOM H16Z HAL3 0.09 ! H16Z
|
|
|
|
! Polar Head
|
|
BOND N C13 N C14 N C15
|
|
BOND C13 H13A C13 H13B C13 H13C
|
|
BOND C14 H14A C14 H14B C14 H14C
|
|
BOND C15 H15A C15 H15B C15 H15C
|
|
BOND N C12
|
|
BOND C12 H12A C12 H12B C12 C11
|
|
BOND C11 H11A C11 H11B C11 O12
|
|
BOND O12 P P O11 P O13 P O14
|
|
! Glycerol Backbone
|
|
BOND C1 HA C1 HB C1 C2 C1 O11
|
|
BOND C2 HS C2 C3 C2 O21
|
|
BOND C3 HX C3 HY C3 O31
|
|
! Chain #2
|
|
BOND O21 C21
|
|
BOND C21 C22
|
|
DOUBLE C21 O22
|
|
BOND C22 H2R C22 H2S C22 C23
|
|
BOND C23 H3R C23 H3S C23 C24
|
|
BOND C24 H4R C24 H4S C24 C25
|
|
BOND C25 H5R C25 H5S C25 C26
|
|
BOND C26 H6R C26 H6S C26 C27
|
|
BOND C27 H7R C27 H7S C27 C28
|
|
BOND C28 H8R C28 H8S C28 C29
|
|
BOND C29 H9R C29 H9S C29 C210
|
|
BOND C210 H10R C210 H10S C210 C211
|
|
BOND C211 H11R C211 H11S C211 C212
|
|
BOND C212 H12R C212 H12S C212 C213
|
|
BOND C213 H13R C213 H13S C213 C214
|
|
BOND C214 H14R C214 H14S C214 C215
|
|
BOND C215 H15R C215 H15S C215 C216
|
|
BOND C216 H16R C216 H16S C216 H16T
|
|
! Chain #3
|
|
BOND O31 C31
|
|
BOND C31 C32
|
|
DOUBLE C31 O32
|
|
BOND C32 H2X C32 H2Y C32 C33
|
|
BOND C33 H3X C33 H3Y C33 C34
|
|
BOND C34 H4X C34 H4Y C34 C35
|
|
BOND C35 H5X C35 H5Y C35 C36
|
|
BOND C36 H6X C36 H6Y C36 C37
|
|
BOND C37 H7X C37 H7Y C37 C38
|
|
BOND C38 H8X C38 H8Y C38 C39
|
|
BOND C39 H9X C39 H9Y C39 C310
|
|
BOND C310 H10X C310 H10Y C310 C311
|
|
BOND C311 H11X C311 H11Y C311 C312
|
|
BOND C312 H12X C312 H12Y C312 C313
|
|
BOND C313 H13X C313 H13Y C313 C314
|
|
BOND C314 H14X C314 H14Y C314 C315
|
|
BOND C315 H15X C315 H15Y C315 C316
|
|
BOND C316 H16X C316 H16Y C316 H16Z
|
|
|
|
IMPR C21 O21 C22 O22 C31 O31 C32 O32
|
|
|
|
!IC table from IC generate, minimized geometry
|
|
IC C13 N C12 C11 1.4954 110.61 57.30 116.86 1.5411
|
|
IC C15 N C12 C11 1.4975 109.67 -179.96 116.86 1.5411
|
|
IC C13 C12 *N C14 1.4954 110.61 -119.72 108.04 1.5030
|
|
IC C13 C12 *N C15 1.4954 110.61 122.74 109.67 1.4975
|
|
IC C12 N C13 H13A 1.5222 110.61 -177.62 111.18 1.0811
|
|
IC H13A N *C13 H13B 1.0811 111.18 119.00 109.33 1.0870
|
|
IC H13A N *C13 H13C 1.0811 111.18 -122.05 111.32 1.0813
|
|
IC C12 N C14 H14A 1.5222 108.04 55.75 111.02 1.0953
|
|
IC H14A N *C14 H14B 1.0953 111.02 123.86 113.88 1.0740
|
|
IC H14A N *C14 H14C 1.0953 111.02 -112.40 110.25 1.0937
|
|
IC C12 N C15 H15A 1.5222 109.67 176.85 110.89 1.0820
|
|
IC H15A N *C15 H15B 1.0820 110.89 121.48 111.48 1.0813
|
|
IC H15A N *C15 H15C 1.0820 110.89 -118.74 109.66 1.0876
|
|
IC C11 N *C12 H12A 1.5411 116.86 -126.39 111.90 1.0787
|
|
IC H12A N *C12 H12B 1.0787 111.90 -116.29 108.17 1.0973
|
|
IC N C12 C11 O12 1.5222 116.86 127.40 108.21 1.4230
|
|
IC O12 C12 *C11 H11A 1.4230 108.21 -123.09 113.27 1.1137
|
|
IC H11A C12 *C11 H11B 1.1137 113.27 -118.71 109.20 1.1129
|
|
IC C12 C11 O12 P 1.5411 108.21 -68.07 118.42 1.5874
|
|
IC C11 O12 P O11 1.4230 118.42 -166.83 104.01 1.5775
|
|
IC O11 O12 *P O13 1.5775 104.01 117.90 108.15 1.4792
|
|
IC O11 O12 *P O14 1.5775 104.01 -117.24 106.77 1.4822
|
|
IC O12 P O11 C1 1.5874 104.01 178.48 118.38 1.4312
|
|
IC P O11 C1 C2 1.5775 118.38 167.50 110.65 1.5505
|
|
IC C2 O11 *C1 HA 1.5505 110.65 -119.12 111.48 1.1171
|
|
IC HA O11 *C1 HB 1.1171 111.48 -120.88 110.00 1.1145
|
|
IC O11 C1 C2 C3 1.4312 110.65 176.57 110.77 1.5573
|
|
IC C3 C1 *C2 O21 1.5573 110.77 120.75 108.04 1.4418 !defines S chirality
|
|
IC C3 C1 *C2 HS 1.5573 110.77 -118.27 106.63 1.1170 !defines S chirality
|
|
IC C1 C2 O21 C21 1.5505 108.04 147.09 115.01 1.3179
|
|
IC C2 O21 C21 C22 1.4418 115.01 179.22 108.80 1.5292
|
|
IC C22 O21 *C21 O22 1.5292 108.80 -178.84 126.50 1.2187
|
|
IC O21 C21 C22 C23 1.3179 108.80 -177.42 111.91 1.5450
|
|
IC C23 C21 *C22 H2R 1.5450 111.91 -121.60 107.88 1.1091
|
|
IC H2R C21 *C22 H2S 1.1091 107.88 -117.29 107.69 1.1091
|
|
IC C1 C2 C3 O31 1.5505 110.77 174.77 112.55 1.4433
|
|
IC O31 C2 *C3 HX 1.4433 112.55 -118.38 106.64 1.1128
|
|
IC HX C2 *C3 HY 1.1128 106.64 -115.20 109.46 1.1144
|
|
IC C2 C3 O31 C31 1.5573 112.55 88.07 115.30 1.3310
|
|
IC C3 O31 C31 C32 1.4433 115.30 -172.19 108.29 1.5287
|
|
IC C32 O31 *C31 O32 1.5287 108.29 -179.12 125.69 1.2167
|
|
IC O31 C31 C32 C33 1.3310 108.29 -167.41 113.60 1.5449
|
|
IC C33 C31 *C32 H2X 1.5449 113.60 -121.15 107.11 1.1105
|
|
IC H2X C31 *C32 H2Y 1.1105 107.11 -116.79 108.04 1.1091
|
|
IC C21 C22 C23 C24 1.5292 111.91 176.40 112.78 1.5339
|
|
IC C24 C22 *C23 H3R 1.5339 112.78 -120.84 109.53 1.1148
|
|
IC H3R C22 *C23 H3S 1.1148 109.53 -117.51 109.55 1.1144
|
|
IC C22 C23 C24 C25 1.5450 112.78 -179.42 112.02 1.5348
|
|
IC C25 C23 *C24 H4R 1.5348 112.02 -121.40 109.42 1.1129
|
|
IC H4R C23 *C24 H4S 1.1129 109.42 -117.70 109.09 1.1132
|
|
IC C23 C24 C25 C26 1.5339 112.02 177.20 113.15 1.5345
|
|
IC C26 C24 *C25 H5R 1.5345 113.15 -121.11 108.85 1.1137
|
|
IC H5R C24 *C25 H5S 1.1137 108.85 -117.08 109.10 1.1133
|
|
IC C24 C25 C26 C27 1.5348 113.15 -179.00 112.16 1.5349
|
|
IC C27 C25 *C26 H6R 1.5349 112.16 -121.50 109.37 1.1128
|
|
IC H6R C25 *C26 H6S 1.1128 109.37 -117.60 108.99 1.1133
|
|
IC C25 C26 C27 C28 1.5345 112.16 177.46 113.03 1.5345
|
|
IC C28 C26 *C27 H7R 1.5345 113.03 -121.07 108.86 1.1136
|
|
IC H7R C26 *C27 H7S 1.1136 108.86 -117.16 109.14 1.1132
|
|
IC C26 C27 C28 C29 1.5349 113.03 -178.73 112.29 1.5348
|
|
IC C29 C27 *C28 H8R 1.5348 112.29 -121.53 109.34 1.1129
|
|
IC H8R C27 *C28 H8S 1.1129 109.34 -117.54 108.99 1.1133
|
|
IC C27 C28 C29 C210 1.5345 112.29 177.77 112.89 1.5345
|
|
IC C210 C28 *C29 H9R 1.5345 112.89 -121.06 108.89 1.1135
|
|
IC H9R C28 *C29 H9S 1.1135 108.89 -117.23 109.16 1.1131
|
|
IC C28 C29 C210 C211 1.5348 112.89 -178.85 112.40 1.5348
|
|
IC C211 C29 *C210 H10R 1.5348 112.40 -121.51 109.29 1.1130
|
|
IC H10R C29 *C210 H10S 1.1130 109.29 -117.49 109.00 1.1133
|
|
IC C29 C210 C211 C212 1.5345 112.40 178.16 112.78 1.5345
|
|
IC C212 C210 *C211 H11R 1.5345 112.78 -121.11 108.96 1.1135
|
|
IC H11R C210 *C211 H11S 1.1135 108.96 -117.30 109.16 1.1131
|
|
IC C210 C211 C212 C213 1.5348 112.78 -179.23 112.49 1.5347
|
|
IC C213 C211 *C212 H12R 1.5347 112.49 -121.45 109.24 1.1130
|
|
IC H12R C211 *C212 H12S 1.1130 109.24 -117.45 109.03 1.1133
|
|
IC C211 C212 C213 C214 1.5345 112.49 178.82 112.71 1.5347
|
|
IC C214 C212 *C213 H13R 1.5347 112.71 -121.19 109.01 1.1133
|
|
IC H13R C212 *C213 H13S 1.1133 109.01 -117.33 109.14 1.1131
|
|
IC C212 C213 C214 C215 1.5347 112.71 -179.59 112.61 1.5341
|
|
IC C215 C213 *C214 H14R 1.5341 112.61 -121.38 109.18 1.1131
|
|
IC H14R C213 *C214 H14S 1.1131 109.18 -117.39 109.09 1.1133
|
|
IC C213 C214 C215 C216 1.5347 112.61 179.60 113.33 1.5309
|
|
IC C216 C214 *C215 H15R 1.5309 113.33 -121.65 108.72 1.1142
|
|
IC H15R C214 *C215 H15S 1.1142 108.72 -116.62 108.76 1.1141
|
|
IC C214 C215 C216 H16R 1.5341 113.33 -59.94 110.45 1.1113
|
|
IC H16R C215 *C216 H16S 1.1113 110.45 119.88 110.47 1.1113
|
|
IC H16R C215 *C216 H16T 1.1113 110.45 -120.04 110.63 1.1112
|
|
IC C31 C32 C33 C34 1.5287 113.60 179.68 111.12 1.5341
|
|
IC C34 C32 *C33 H3X 1.5341 111.12 -120.80 109.72 1.1137
|
|
IC H3X C32 *C33 H3Y 1.1137 109.72 -118.17 109.87 1.1142
|
|
IC C32 C33 C34 C35 1.5449 111.12 -176.44 113.54 1.5344
|
|
IC C35 C33 *C34 H4X 1.5344 113.54 -121.87 109.02 1.1135
|
|
IC H4X C33 *C34 H4Y 1.1135 109.02 -117.04 108.81 1.1137
|
|
IC C33 C34 C35 C36 1.5341 113.54 178.53 111.77 1.5349
|
|
IC C36 C34 *C35 H5X 1.5349 111.77 -120.78 109.03 1.1132
|
|
IC H5X C34 *C35 H5Y 1.1132 109.03 -117.69 109.50 1.1128
|
|
IC C34 C35 C36 C37 1.5344 111.77 -176.24 113.37 1.5344
|
|
IC C37 C35 *C36 H6X 1.5344 113.37 -122.00 109.13 1.1132
|
|
IC H6X C35 *C36 H6Y 1.1132 109.13 -117.05 108.69 1.1137
|
|
IC C35 C36 C37 C38 1.5349 113.37 177.81 111.98 1.5349
|
|
IC C38 C36 *C37 H7X 1.5349 111.98 -120.73 108.96 1.1133
|
|
IC H7X C36 *C37 H7Y 1.1133 108.96 -117.64 109.48 1.1127
|
|
IC C36 C37 C38 C39 1.5344 111.98 -176.74 113.17 1.5344
|
|
IC C39 C37 *C38 H8X 1.5344 113.17 -121.93 109.18 1.1131
|
|
IC H8X C37 *C38 H8Y 1.1131 109.18 -117.13 108.74 1.1137
|
|
IC C37 C38 C39 C310 1.5349 113.17 177.75 112.16 1.5348
|
|
IC C310 C38 *C39 H9X 1.5348 112.16 -120.81 108.99 1.1133
|
|
IC H9X C38 *C39 H9Y 1.1133 108.99 -117.58 109.40 1.1128
|
|
IC C38 C39 C310 C311 1.5344 112.16 -177.62 113.02 1.5345
|
|
IC C311 C39 *C310 H10X 1.5345 113.02 -121.78 109.17 1.1131
|
|
IC H10X C39 *C310 H10Y 1.1131 109.17 -117.21 108.84 1.1136
|
|
IC C39 C310 C311 C312 1.5348 113.02 178.36 112.30 1.5348
|
|
IC C312 C310 *C311 H11X 1.5348 112.30 -120.94 109.01 1.1133
|
|
IC H11X C310 *C311 H11Y 1.1133 109.01 -117.52 109.31 1.1129
|
|
IC C310 C311 C312 C313 1.5345 112.30 -178.23 112.89 1.5345
|
|
IC C313 C311 *C312 H12X 1.5345 112.89 -121.63 109.15 1.1131
|
|
IC H12X C311 *C312 H12Y 1.1131 109.15 -117.28 108.93 1.1135
|
|
IC C311 C312 C313 C314 1.5348 112.89 178.95 112.43 1.5350
|
|
IC C314 C312 *C313 H13X 1.5350 112.43 -121.07 109.04 1.1133
|
|
IC H13X C312 *C313 H13Y 1.1133 109.04 -117.48 109.23 1.1130
|
|
IC C312 C313 C314 C315 1.5345 112.43 -178.86 112.82 1.5338
|
|
IC C315 C313 *C314 H14X 1.5338 112.82 -121.48 109.14 1.1132
|
|
IC H14X C313 *C314 H14Y 1.1132 109.14 -117.32 109.05 1.1133
|
|
IC C313 C314 C315 C316 1.5350 112.82 179.62 113.25 1.5310
|
|
IC C316 C314 *C315 H15X 1.5310 113.25 -121.59 108.75 1.1141
|
|
IC H15X C314 *C315 H15Y 1.1141 108.75 -116.70 108.80 1.1140
|
|
IC C314 C315 C316 H16X 1.5338 113.25 -59.74 110.45 1.1114
|
|
IC H16X C315 *C316 H16Y 1.1114 110.45 119.85 110.46 1.1113
|
|
IC H16X C315 *C316 H16Z 1.1114 110.45 -120.06 110.62 1.1112
|
|
|
|
RESI DPPE 0.00 ! 2,3 dipalmitoyl-D-glycero-1-Phosphatidylethanolamine
|
|
!
|
|
! R1 - CH2
|
|
! | (angles and atom names from Sundaralingam)
|
|
! R2 - CH
|
|
! |
|
|
! CH2 - PO4 - CH2 - CH2 - NH3
|
|
!
|
|
! Polar Head and glycerol backbone
|
|
GROUP !
|
|
ATOM N NH3L -0.30 ! HN2
|
|
ATOM HN1 HCL 0.33 ! |
|
|
ATOM HN2 HCL 0.33 ! (+) HN1---N---HN3
|
|
ATOM HN3 HCL 0.33 ! |
|
|
ATOM C12 CTL2 0.13 ! |
|
|
ATOM H12A HAL2 0.09 ! H12A--C12---H12B
|
|
ATOM H12B HAL2 0.09 ! |
|
|
GROUP ! | alpha5
|
|
ATOM C11 CTL2 -0.08 ! |
|
|
ATOM H11A HAL2 0.09 ! H11A--C11---H11B
|
|
ATOM H11B HAL2 0.09 ! | alpha4
|
|
ATOM P PL 1.50 ! (-) O13 O12
|
|
ATOM O13 O2L -0.78 ! \ / alpha3
|
|
ATOM O14 O2L -0.78 ! P (+)
|
|
ATOM O11 OSLP -0.57 ! / \ alpha2
|
|
ATOM O12 OSLP -0.57 ! (-) O14 O11
|
|
ATOM C1 CTL2 -0.08 ! | alpha1
|
|
ATOM HA HAL2 0.09 ! HA---C1---HB
|
|
ATOM HB HAL2 0.09 ! | theta1
|
|
GROUP ! |
|
|
ATOM C2 CTL1 0.17 ! HS---C2- - - - - - -
|
|
ATOM HS HAL1 0.09 ! | beta1 |
|
|
ATOM O21 OSL -0.49 ! O22 O21 theta3
|
|
ATOM C21 CL 0.90 ! \\ / beta2 |
|
|
ATOM O22 OBL -0.63 ! C21
|
|
ATOM C22 CTL2 -0.22 ! | beta3 |
|
|
ATOM H2R HAL2 0.09 ! H2R---C22---H2S
|
|
ATOM H2S HAL2 0.09 ! | |
|
|
GROUP ! beta4
|
|
ATOM C3 CTL2 0.08 ! | |
|
|
ATOM HX HAL2 0.09 ! HX---C3---HY
|
|
ATOM HY HAL2 0.09 ! | | gamma1
|
|
ATOM O31 OSL -0.49 ! O32 O31
|
|
ATOM C31 CL 0.90 ! | \\ / gamma2
|
|
ATOM O32 OBL -0.63 ! C31
|
|
ATOM C32 CTL2 -0.22 ! | | gamma3
|
|
ATOM H2X HAL2 0.09 ! H2X---C32---H2Y
|
|
ATOM H2Y HAL2 0.09 ! | |
|
|
GROUP ! gamma4
|
|
ATOM C23 CTL2 -0.18 ! | |
|
|
ATOM H3R HAL2 0.09 ! H3R ---C23---H3S
|
|
ATOM H3S HAL2 0.09 ! | |
|
|
GROUP !
|
|
ATOM C24 CTL2 -0.18 ! |
|
|
ATOM H4R HAL2 0.09 ! H4R ---C24---H4S |
|
|
ATOM H4S HAL2 0.09 ! |
|
|
GROUP !
|
|
ATOM C25 CTL2 -0.18 ! | |
|
|
ATOM H5R HAL2 0.09 ! H5R ---C25---H5S
|
|
ATOM H5S HAL2 0.09 ! | |
|
|
GROUP !
|
|
ATOM C26 CTL2 -0.18 ! |
|
|
ATOM H6R HAL2 0.09 ! H6R ---C26---H6S |
|
|
ATOM H6S HAL2 0.09 ! |
|
|
GROUP !
|
|
ATOM C27 CTL2 -0.18 ! | |
|
|
ATOM H7R HAL2 0.09 ! H7R ---C27---H7S
|
|
ATOM H7S HAL2 0.09 ! | |
|
|
GROUP !
|
|
ATOM C28 CTL2 -0.18 ! |
|
|
ATOM H8R HAL2 0.09 ! H8R ---C28---H8S |
|
|
ATOM H8S HAL2 0.09 ! |
|
|
GROUP !
|
|
ATOM C29 CTL2 -0.18 ! | |
|
|
ATOM H9R HAL2 0.09 ! H9R ---C29---H9S
|
|
ATOM H9S HAL2 0.09 ! | |
|
|
GROUP !
|
|
ATOM C210 CTL2 -0.18 ! |
|
|
ATOM H10R HAL2 0.09 ! H10R---C210--H10S |
|
|
ATOM H10S HAL2 0.09 ! |
|
|
GROUP !
|
|
ATOM C211 CTL2 -0.18 ! | |
|
|
ATOM H11R HAL2 0.09 ! H11R---C211--H11S
|
|
ATOM H11S HAL2 0.09 ! | |
|
|
GROUP !
|
|
ATOM C212 CTL2 -0.18 ! |
|
|
ATOM H12R HAL2 0.09 ! H12R---C212--H12S |
|
|
ATOM H12S HAL2 0.09 ! |
|
|
GROUP !
|
|
ATOM C213 CTL2 -0.18 ! | |
|
|
ATOM H13R HAL2 0.09 ! H13R---C213--H13S
|
|
ATOM H13S HAL2 0.09 ! | |
|
|
GROUP !
|
|
ATOM C214 CTL2 -0.18 ! | |
|
|
ATOM H14R HAL2 0.09 ! H14R---C214--H14S
|
|
ATOM H14S HAL2 0.09 ! | |
|
|
GROUP !
|
|
ATOM C215 CTL2 -0.18 ! | |
|
|
ATOM H15R HAL2 0.09 ! H15R---C215--H15S
|
|
ATOM H15S HAL2 0.09 ! | |
|
|
GROUP !
|
|
ATOM C216 CTL3 -0.27 ! |
|
|
ATOM H16R HAL3 0.09 ! H16R---C216--H16S |
|
|
ATOM H16S HAL3 0.09 ! |
|
|
ATOM H16T HAL3 0.09 ! H16T |
|
|
GROUP !
|
|
ATOM C33 CTL2 -0.18 ! |
|
|
ATOM H3X HAL2 0.09 ! H3X ---C33---H3Y
|
|
ATOM H3Y HAL2 0.09 ! |
|
|
GROUP !
|
|
ATOM C34 CTL2 -0.18 ! |
|
|
ATOM H4X HAL2 0.09 ! H4X ---C34---H4Y
|
|
ATOM H4Y HAL2 0.09 ! |
|
|
GROUP !
|
|
ATOM C35 CTL2 -0.18 ! |
|
|
ATOM H5X HAL2 0.09 ! H5X ---C35---H5Y
|
|
ATOM H5Y HAL2 0.09 ! |
|
|
GROUP !
|
|
ATOM C36 CTL2 -0.18 ! |
|
|
ATOM H6X HAL2 0.09 ! H6X ---C36---H6Y
|
|
ATOM H6Y HAL2 0.09 ! |
|
|
GROUP !
|
|
ATOM C37 CTL2 -0.18 ! |
|
|
ATOM H7X HAL2 0.09 ! H7X ---C37---H7Y
|
|
ATOM H7Y HAL2 0.09 ! |
|
|
GROUP !
|
|
ATOM C38 CTL2 -0.18 ! |
|
|
ATOM H8X HAL2 0.09 ! H8X ---C38---H8Y
|
|
ATOM H8Y HAL2 0.09 ! |
|
|
GROUP !
|
|
ATOM C39 CTL2 -0.18 ! |
|
|
ATOM H9X HAL2 0.09 ! H9X ---C39---H9Y
|
|
ATOM H9Y HAL2 0.09 ! |
|
|
GROUP !
|
|
ATOM C310 CTL2 -0.18 ! |
|
|
ATOM H10X HAL2 0.09 ! H10X---C310--H10Y
|
|
ATOM H10Y HAL2 0.09 ! |
|
|
GROUP !
|
|
ATOM C311 CTL2 -0.18 ! |
|
|
ATOM H11X HAL2 0.09 ! H11X---C311--H11Y
|
|
ATOM H11Y HAL2 0.09 ! |
|
|
GROUP !
|
|
ATOM C312 CTL2 -0.18 ! |
|
|
ATOM H12X HAL2 0.09 ! H12X---C312--H12Y
|
|
ATOM H12Y HAL2 0.09 ! |
|
|
GROUP !
|
|
ATOM C313 CTL2 -0.18 ! |
|
|
ATOM H13X HAL2 0.09 ! H13X---C313--H13Y
|
|
ATOM H13Y HAL2 0.09 ! |
|
|
GROUP !
|
|
ATOM C314 CTL2 -0.18 ! |
|
|
ATOM H14X HAL2 0.09 ! H14X---C314--H14Y
|
|
ATOM H14Y HAL2 0.09 ! |
|
|
GROUP !
|
|
ATOM C315 CTL2 -0.18 ! |
|
|
ATOM H15X HAL2 0.09 ! H15X---C315--H15Y
|
|
ATOM H15Y HAL2 0.09 ! |
|
|
GROUP !
|
|
ATOM C316 CTL3 -0.27 ! |
|
|
ATOM H16X HAL3 0.09 ! H16X---C316--H16Y
|
|
ATOM H16Y HAL3 0.09 ! |
|
|
ATOM H16Z HAL3 0.09 ! H16Z
|
|
|
|
! Polar Head
|
|
BOND N HN1 N HN2 N HN3 N C12
|
|
BOND C12 H12A C12 H12B C12 C11
|
|
BOND C11 H11A C11 H11B C11 O12
|
|
BOND O12 P P O11 P O13 P O14
|
|
! Glycerol Backbone
|
|
BOND C1 HA C1 HB C1 C2 C1 O11
|
|
BOND C2 HS C2 C3 C2 O21
|
|
BOND C3 HX C3 HY C3 O31
|
|
! Chain #2
|
|
BOND O21 C21
|
|
BOND C21 C22
|
|
DOUBLE C21 O22
|
|
BOND C22 H2R C22 H2S C22 C23
|
|
BOND C23 H3R C23 H3S C23 C24
|
|
BOND C24 H4R C24 H4S C24 C25
|
|
BOND C25 H5R C25 H5S C25 C26
|
|
BOND C26 H6R C26 H6S C26 C27
|
|
BOND C27 H7R C27 H7S C27 C28
|
|
BOND C28 H8R C28 H8S C28 C29
|
|
BOND C29 H9R C29 H9S C29 C210
|
|
BOND C210 H10R C210 H10S C210 C211
|
|
BOND C211 H11R C211 H11S C211 C212
|
|
BOND C212 H12R C212 H12S C212 C213
|
|
BOND C213 H13R C213 H13S C213 C214
|
|
BOND C214 H14R C214 H14S C214 C215
|
|
BOND C215 H15R C215 H15S C215 C216
|
|
BOND C216 H16R C216 H16S C216 H16T
|
|
! Chain #3
|
|
BOND O31 C31
|
|
BOND C31 C32
|
|
DOUBLE C31 O32
|
|
BOND C32 H2X C32 H2Y C32 C33
|
|
BOND C33 H3X C33 H3Y C33 C34
|
|
BOND C34 H4X C34 H4Y C34 C35
|
|
BOND C35 H5X C35 H5Y C35 C36
|
|
BOND C36 H6X C36 H6Y C36 C37
|
|
BOND C37 H7X C37 H7Y C37 C38
|
|
BOND C38 H8X C38 H8Y C38 C39
|
|
BOND C39 H9X C39 H9Y C39 C310
|
|
BOND C310 H10X C310 H10Y C310 C311
|
|
BOND C311 H11X C311 H11Y C311 C312
|
|
BOND C312 H12X C312 H12Y C312 C313
|
|
BOND C313 H13X C313 H13Y C313 C314
|
|
BOND C314 H14X C314 H14Y C314 C315
|
|
BOND C315 H15X C315 H15Y C315 C316
|
|
BOND C316 H16X C316 H16Y C316 H16Z
|
|
|
|
IMPR C21 O21 C22 O22 C31 O31 C32 O32
|
|
|
|
!IC table from IC generate, minimized geometry
|
|
IC N C12 C11 O12 1.5057 110.97 -62.47 110.71 1.4270
|
|
IC HN1 C12 *N HN2 1.0638 106.70 113.19 110.24 1.0543
|
|
IC HN1 C12 *N HN3 1.0638 106.70 -120.35 114.80 1.0324
|
|
IC HN1 N C12 C11 1.0638 106.70 3.91 110.97 1.5406
|
|
IC C11 N *C12 H12A 1.5406 110.97 122.22 108.24 1.1075
|
|
IC H12A N *C12 H12B 1.1075 108.24 118.08 107.49 1.1112
|
|
IC O12 C12 *C11 H11A 1.4270 110.71 -118.29 108.33 1.1146
|
|
IC H11A C12 *C11 H11B 1.1146 108.33 -116.10 110.62 1.1176
|
|
IC C12 C11 O12 P 1.5406 110.71 100.57 121.92 1.5871
|
|
IC C11 O12 P O11 1.4270 121.92 -154.88 102.25 1.5814
|
|
IC O11 O12 *P O13 1.5814 102.25 -118.56 109.16 1.4678
|
|
IC O11 O12 *P O14 1.5814 102.25 113.09 104.81 1.4835
|
|
IC O12 P O11 C1 1.5871 102.25 -23.47 121.99 1.4280
|
|
IC P O11 C1 C2 1.5814 121.99 89.21 111.06 1.5474
|
|
IC C2 O11 *C1 HA 1.5474 111.06 -123.17 112.41 1.1160
|
|
IC HA O11 *C1 HB 1.1160 112.41 -117.95 108.85 1.1130
|
|
IC O11 C1 C2 C3 1.4280 111.06 58.02 110.50 1.5580
|
|
IC C3 C1 *C2 O21 1.5580 110.50 122.15 107.35 1.4388
|
|
IC C3 C1 *C2 HS 1.5580 110.50 -117.62 106.68 1.1147
|
|
IC C1 C2 O21 C21 1.5474 107.35 146.88 114.92 1.3210
|
|
IC C2 O21 C21 C22 1.4388 114.92 -171.74 110.19 1.5316
|
|
IC C22 O21 *C21 O22 1.5316 110.19 176.46 125.87 1.2200
|
|
IC O21 C21 C22 C23 1.3210 110.19 -31.58 115.14 1.5479
|
|
IC C23 C21 *C22 H2R 1.5479 115.14 -122.28 107.22 1.1099
|
|
IC H2R C21 *C22 H2S 1.1099 107.22 -116.10 106.69 1.1099
|
|
IC C1 C2 C3 O31 1.5474 110.50 -179.86 113.76 1.4446
|
|
IC O31 C2 *C3 HX 1.4446 113.76 -119.55 106.72 1.1128
|
|
IC HX C2 *C3 HY 1.1128 106.72 -114.85 108.93 1.1152
|
|
IC C2 C3 O31 C31 1.5580 113.76 80.37 115.81 1.3230
|
|
IC C3 O31 C31 C32 1.4446 115.81 177.76 109.41 1.5249
|
|
IC C32 O31 *C31 O32 1.5249 109.41 -178.66 126.04 1.2219
|
|
IC O31 C31 C32 C33 1.3230 109.41 -162.24 111.90 1.5452
|
|
IC C33 C31 *C32 H2X 1.5452 111.90 120.83 108.03 1.1097
|
|
IC H2X C31 *C32 H2Y 1.1097 108.03 117.34 107.97 1.1097
|
|
IC C21 C22 C23 C24 1.5316 115.14 172.56 111.78 1.5351
|
|
IC C24 C22 *C23 H3R 1.5351 111.78 -120.43 110.86 1.1141
|
|
IC H3R C22 *C23 H3S 1.1141 110.86 -118.29 108.87 1.1110
|
|
IC C22 C23 C24 C25 1.5479 111.78 175.20 114.13 1.5388
|
|
IC C25 C23 *C24 H4R 1.5388 114.13 -122.15 109.40 1.1117
|
|
IC H4R C23 *C24 H4S 1.1117 109.40 -116.51 108.51 1.1140
|
|
IC C23 C24 C25 C26 1.5351 114.13 -66.85 114.10 1.5388
|
|
IC C26 C24 *C25 H5R 1.5388 114.10 -119.38 107.26 1.1154
|
|
IC H5R C24 *C25 H5S 1.1154 107.26 -116.50 110.11 1.1114
|
|
IC C24 C25 C26 C27 1.5388 114.10 100.57 113.97 1.5381
|
|
IC C27 C25 *C26 H6R 1.5381 113.97 -124.26 109.29 1.1102
|
|
IC H6R C25 *C26 H6S 1.1102 109.29 -116.46 108.45 1.1145
|
|
IC C25 C26 C27 C28 1.5388 113.97 -177.48 113.00 1.5388
|
|
IC C28 C26 *C27 H7R 1.5388 113.00 -120.02 107.81 1.1143
|
|
IC H7R C26 *C27 H7S 1.1143 107.81 -116.70 110.61 1.1095
|
|
IC C26 C27 C28 C29 1.5381 113.00 73.51 114.48 1.5394
|
|
IC C29 C27 *C28 H8R 1.5394 114.48 121.55 109.10 1.1131
|
|
IC H8R C27 *C28 H8S 1.1131 109.10 116.45 108.17 1.1129
|
|
IC C27 C28 C29 C210 1.5388 114.48 75.29 113.06 1.5373
|
|
IC C210 C28 *C29 H9R 1.5373 113.06 119.46 108.33 1.1143
|
|
IC H9R C28 *C29 H9S 1.1143 108.33 117.04 110.12 1.1106
|
|
IC C28 C29 C210 C211 1.5394 113.06 -179.99 113.53 1.5392
|
|
IC C211 C29 *C21 H10R 5.7263 24.45 -52.33 19.56 6.4218
|
|
IC H10R C29 *C21 H10S 6.4218 19.56 -7.26 16.47 4.6680
|
|
IC C29 C210 C211 C212 1.5373 113.53 107.52 113.66 1.5393
|
|
IC C212 C210 *C21 H11R 4.5647 26.89 25.24 19.43 6.4275
|
|
IC H11R C210 *C21 H11S 6.4275 19.43 -49.66 19.34 6.3953
|
|
IC C210 C211 C212 C213 1.5392 113.66 -67.51 114.71 1.5372
|
|
IC C213 C211 *C21 H12R 3.9020 22.44 -113.11 15.60 4.0036
|
|
IC H12R C211 *C21 H12S 4.0036 15.60 51.31 22.29 5.1729
|
|
IC C211 C212 C213 C214 1.5393 114.71 -73.19 113.34 1.5359
|
|
IC C214 C212 *C21 H13R 5.1258 30.02 -21.12 24.58 3.1078
|
|
IC H13R C212 *C21 H13S 3.1078 24.58 67.39 28.08 3.7253
|
|
IC C212 C213 C214 C215 1.5372 113.34 179.89 113.82 1.5359
|
|
IC C215 C213 *C21 H14R 5.2338 28.21 -55.53 17.24 5.5482
|
|
IC H14R C213 *C21 H14S 5.5482 17.24 78.44 8.05 5.9707
|
|
IC C213 C214 C215 C216 1.5359 113.82 -66.88 113.92 1.5311
|
|
IC C216 C214 *C21 H15R 5.3823 28.19 -53.75 25.03 4.6187
|
|
IC H15R C214 *C21 H15S 4.6187 25.03 9.17 18.56 6.2799
|
|
IC C214 C215 C216 H16R 1.5359 113.92 -178.32 110.68 1.1109
|
|
IC H16R C215 *C21 H16S 5.8584 21.81 48.56 19.67 6.2163
|
|
IC H16R C215 *C21 H16T 5.8584 21.81 34.57 24.54 4.5432
|
|
IC C31 C32 C33 C34 1.5249 111.90 173.88 112.09 1.5326
|
|
IC C34 C32 *C33 H3X 1.5326 112.09 121.48 110.07 1.1135
|
|
IC H3X C32 *C33 H3Y 1.1135 110.07 118.51 109.64 1.1148
|
|
IC C32 C33 C34 C35 1.5452 112.09 -177.02 112.91 1.5371
|
|
IC C35 C33 *C34 H4X 1.5371 112.91 -122.36 108.99 1.1120
|
|
IC H4X C33 *C34 H4Y 1.1120 108.99 -117.01 109.04 1.1140
|
|
IC C33 C34 C35 C36 1.5326 112.91 177.47 112.62 1.5375
|
|
IC C36 C34 *C35 H5X 1.5375 112.62 -119.93 108.27 1.1141
|
|
IC H5X C34 *C35 H5Y 1.1141 108.27 -117.45 110.11 1.1117
|
|
IC C34 C35 C36 C37 1.5371 112.62 73.42 113.16 1.5383
|
|
IC C37 C35 *C36 H6X 1.5383 113.16 -122.28 107.64 1.1110
|
|
IC H6X C35 *C36 H6Y 1.1110 107.64 -116.60 109.48 1.1132
|
|
IC C35 C36 C37 C38 1.5375 113.16 -173.58 114.67 1.5422
|
|
IC C38 C36 *C37 H7X 1.5422 114.67 -121.06 108.09 1.1138
|
|
IC H7X C36 *C37 H7Y 1.1138 108.09 -115.65 109.43 1.1074
|
|
IC C36 C37 C38 C39 1.5383 114.67 60.50 116.34 1.5430
|
|
IC C39 C37 *C38 H8X 1.5430 116.34 -120.51 107.04 1.1150
|
|
IC H8X C37 *C38 H8Y 1.1150 107.04 -115.94 109.39 1.1128
|
|
IC C37 C38 C39 C310 1.5422 116.34 81.64 116.19 1.5424
|
|
IC C310 C38 *C39 H9X 1.5424 116.19 118.69 107.12 1.1159
|
|
IC H9X C38 *C39 H9Y 1.1159 107.12 115.61 110.64 1.1092
|
|
IC C38 C39 C310 C311 1.5430 116.19 -62.61 115.21 1.5371
|
|
IC C311 C39 *C31 H10X 7.2268 16.24 34.33 13.86 8.9713
|
|
IC H10X C39 *C31 H10Y 8.9713 13.86 -48.51 13.27 9.2942
|
|
IC C39 C310 C311 C312 1.5424 115.21 -160.44 113.61 1.5376
|
|
IC C312 C310 *C31 H11X 7.5244 17.04 -67.94 12.19 7.1444
|
|
IC H11X C310 *C31 H11Y 7.1444 12.19 116.65 2.95 6.3634
|
|
IC C310 C311 C312 C313 1.5371 113.61 100.82 114.93 1.5418
|
|
IC C313 C311 *C31 H12X 7.1363 20.81 -28.85 12.13 8.6337
|
|
IC H12X C311 *C31 H12Y 8.6337 12.13 -24.87 17.15 7.2190
|
|
IC C311 C312 C313 C314 1.5376 114.93 -70.22 115.41 1.5381
|
|
IC C314 C312 *C31 H13X 8.0163 18.95 -52.25 16.37 7.5529
|
|
IC H13X C312 *C31 H13Y 7.5529 16.37 30.89 13.81 6.0545
|
|
IC C312 C313 C314 C315 1.5418 115.41 92.50 114.00 1.5357
|
|
IC C315 C313 *C31 H14X 7.5706 19.91 -46.93 13.27 8.3565
|
|
IC H14X C313 *C31 H14Y 8.3565 13.27 57.02 8.44 8.9732
|
|
IC C313 C314 C315 C316 1.5381 114.00 178.22 113.12 1.5307
|
|
IC C316 C314 *C31 H15X 8.7835 16.73 -10.98 13.46 6.6927
|
|
IC H15X C314 *C31 H15Y 6.6927 13.46 54.64 15.58 7.4175
|
|
IC C314 C315 C316 H16X 1.5357 113.12 60.42 110.36 1.1113
|
|
IC H16X C315 *C31 H16Y 9.6613 4.19 -21.95 13.28 8.6928
|
|
IC H16X C315 *C31 H16Z 9.6613 4.19 -77.33 10.61 9.1221
|
|
|
|
RESI DPPS -1.00 ! 2,3 dipalmitoyl-D-glycero-1-Phosphatidylserine
|
|
!
|
|
! R1 - CH2
|
|
! | (-)
|
|
! R2 - CH CO2
|
|
! | (-) | (+)
|
|
! CH2 - PO4 - CH2 - CH - NH3
|
|
!
|
|
! Polar Head and glycerol backbone
|
|
GROUP !
|
|
ATOM N NH3L -0.30 ! HN2
|
|
ATOM HN1 HCL 0.33 ! |
|
|
ATOM HN2 HCL 0.33 ! |
|
|
ATOM HN3 HCL 0.33 ! |
|
|
ATOM C12 CTL1 0.21 ! (+) HN1---N---HN3
|
|
ATOM H12A HBL 0.10 ! |
|
|
GROUP ! | O13A (-)
|
|
ATOM C13 CCL 0.34 ! | ||
|
|
ATOM O13A OCL -0.67 ! H12A--C12----C13---O13B
|
|
ATOM O13B OCL -0.67 ! |
|
|
GROUP ! | alpha5
|
|
ATOM C11 CTL2 -0.08 ! |
|
|
ATOM H11A HAL2 0.09 ! H11A--C11---H11B
|
|
ATOM H11B HAL2 0.09 ! | alpha4
|
|
ATOM P PL 1.50 ! (-) O13 O12
|
|
ATOM O13 O2L -0.78 ! \ / alpha3
|
|
ATOM O14 O2L -0.78 ! P (+)
|
|
ATOM O12 OSLP -0.57 ! / \ alpha2
|
|
ATOM O11 OSLP -0.57 ! (-) O14 O11
|
|
ATOM C1 CTL2 -0.08 ! | alpha1
|
|
ATOM HA HAL2 0.09 ! HA---C1---HB
|
|
ATOM HB HAL2 0.09 ! | theta1
|
|
GROUP ! |
|
|
ATOM C2 CTL1 0.17 ! HS---C2--------------
|
|
ATOM HS HAL1 0.09 ! | beta1 |
|
|
ATOM O21 OSL -0.49 ! O22 O21 theta3
|
|
ATOM C21 CL 0.90 ! \\ / beta2 |
|
|
ATOM O22 OBL -0.63 ! C21 |
|
|
ATOM C22 CTL2 -0.22 ! | beta3 |
|
|
ATOM H2R HAL2 0.09 ! H2R---C22---H2S |
|
|
ATOM H2S HAL2 0.09 ! | |
|
|
GROUP ! | beta4 |
|
|
ATOM C3 CTL2 0.08 ! | |
|
|
ATOM HX HAL2 0.09 ! | HX---C3---HY
|
|
ATOM HY HAL2 0.09 ! | | gamma1
|
|
ATOM O31 OSL -0.49 ! | O32 O31
|
|
ATOM C31 CL 0.90 ! | \\ / gamma2
|
|
ATOM O32 OBL -0.63 ! | C31
|
|
ATOM C32 CTL2 -0.22 ! | | gamma3
|
|
ATOM H2X HAL2 0.09 ! | H2X---C32---H2Y
|
|
ATOM H2Y HAL2 0.09 ! | |
|
|
GROUP ! | | gamma4
|
|
ATOM C23 CTL2 -0.18 ! | |
|
|
ATOM H3R HAL2 0.09 ! H3R ---C23---H3S
|
|
ATOM H3S HAL2 0.09 ! | |
|
|
GROUP !
|
|
ATOM C24 CTL2 -0.18 ! |
|
|
ATOM H4R HAL2 0.09 ! H4R ---C24---H4S |
|
|
ATOM H4S HAL2 0.09 ! |
|
|
GROUP !
|
|
ATOM C25 CTL2 -0.18 ! | |
|
|
ATOM H5R HAL2 0.09 ! H5R ---C25---H5S
|
|
ATOM H5S HAL2 0.09 ! | |
|
|
GROUP !
|
|
ATOM C26 CTL2 -0.18 ! |
|
|
ATOM H6R HAL2 0.09 ! H6R ---C26---H6S |
|
|
ATOM H6S HAL2 0.09 ! |
|
|
GROUP !
|
|
ATOM C27 CTL2 -0.18 ! | |
|
|
ATOM H7R HAL2 0.09 ! H7R ---C27---H7S
|
|
ATOM H7S HAL2 0.09 ! | |
|
|
GROUP !
|
|
ATOM C28 CTL2 -0.18 ! |
|
|
ATOM H8R HAL2 0.09 ! H8R ---C28---H8S |
|
|
ATOM H8S HAL2 0.09 ! |
|
|
GROUP !
|
|
ATOM C29 CTL2 -0.18 ! | |
|
|
ATOM H9R HAL2 0.09 ! H9R ---C29---H9S
|
|
ATOM H9S HAL2 0.09 ! | |
|
|
GROUP !
|
|
ATOM C210 CTL2 -0.18 ! |
|
|
ATOM H10R HAL2 0.09 ! H10R---C210--H10S |
|
|
ATOM H10S HAL2 0.09 ! |
|
|
GROUP !
|
|
ATOM C211 CTL2 -0.18 ! | |
|
|
ATOM H11R HAL2 0.09 ! H11R---C211--H11S
|
|
ATOM H11S HAL2 0.09 ! | |
|
|
GROUP !
|
|
ATOM C212 CTL2 -0.18 ! |
|
|
ATOM H12R HAL2 0.09 ! H12R---C212--H12S |
|
|
ATOM H12S HAL2 0.09 ! |
|
|
GROUP !
|
|
ATOM C213 CTL2 -0.18 ! | |
|
|
ATOM H13R HAL2 0.09 ! H13R---C213--H13S
|
|
ATOM H13S HAL2 0.09 ! | |
|
|
GROUP !
|
|
ATOM C214 CTL2 -0.18 ! | |
|
|
ATOM H14R HAL2 0.09 ! H14R---C214--H14S
|
|
ATOM H14S HAL2 0.09 ! | |
|
|
GROUP !
|
|
ATOM C215 CTL2 -0.18 ! | |
|
|
ATOM H15R HAL2 0.09 ! H15R---C215--H15S
|
|
ATOM H15S HAL2 0.09 ! | |
|
|
GROUP !
|
|
ATOM C216 CTL3 -0.27 ! |
|
|
ATOM H16R HAL3 0.09 ! H16R---C216--H16S |
|
|
ATOM H16S HAL3 0.09 ! |
|
|
ATOM H16T HAL3 0.09 ! H16T |
|
|
GROUP !
|
|
ATOM C33 CTL2 -0.18 ! |
|
|
ATOM H3X HAL2 0.09 ! H3X ---C33---H3Y
|
|
ATOM H3Y HAL2 0.09 ! |
|
|
GROUP !
|
|
ATOM C34 CTL2 -0.18 ! |
|
|
ATOM H4X HAL2 0.09 ! H4X ---C34---H4Y
|
|
ATOM H4Y HAL2 0.09 ! |
|
|
GROUP !
|
|
ATOM C35 CTL2 -0.18 ! |
|
|
ATOM H5X HAL2 0.09 ! H5X ---C35---H5Y
|
|
ATOM H5Y HAL2 0.09 ! |
|
|
GROUP !
|
|
ATOM C36 CTL2 -0.18 ! |
|
|
ATOM H6X HAL2 0.09 ! H6X ---C36---H6Y
|
|
ATOM H6Y HAL2 0.09 ! |
|
|
GROUP !
|
|
ATOM C37 CTL2 -0.18 ! |
|
|
ATOM H7X HAL2 0.09 ! H7X ---C37---H7Y
|
|
ATOM H7Y HAL2 0.09 ! |
|
|
GROUP !
|
|
ATOM C38 CTL2 -0.18 ! |
|
|
ATOM H8X HAL2 0.09 ! H8X ---C38---H8Y
|
|
ATOM H8Y HAL2 0.09 ! |
|
|
GROUP !
|
|
ATOM C39 CTL2 -0.18 ! |
|
|
ATOM H9X HAL2 0.09 ! H9X ---C39---H9Y
|
|
ATOM H9Y HAL2 0.09 ! |
|
|
GROUP !
|
|
ATOM C310 CTL2 -0.18 ! |
|
|
ATOM H10X HAL2 0.09 ! H10X---C310--H10Y
|
|
ATOM H10Y HAL2 0.09 ! |
|
|
GROUP !
|
|
ATOM C311 CTL2 -0.18 ! |
|
|
ATOM H11X HAL2 0.09 ! H11X---C311--H11Y
|
|
ATOM H11Y HAL2 0.09 ! |
|
|
GROUP !
|
|
ATOM C312 CTL2 -0.18 ! |
|
|
ATOM H12X HAL2 0.09 ! H12X---C312--H12Y
|
|
ATOM H12Y HAL2 0.09 ! |
|
|
GROUP !
|
|
ATOM C313 CTL2 -0.18 ! |
|
|
ATOM H13X HAL2 0.09 ! H13X---C313--H13Y
|
|
ATOM H13Y HAL2 0.09 ! |
|
|
GROUP !
|
|
ATOM C314 CTL2 -0.18 ! |
|
|
ATOM H14X HAL2 0.09 ! H14X---C314--H14Y
|
|
ATOM H14Y HAL2 0.09 ! |
|
|
GROUP !
|
|
ATOM C315 CTL2 -0.18 ! |
|
|
ATOM H15X HAL2 0.09 ! H15X---C315--H15Y
|
|
ATOM H15Y HAL2 0.09 ! |
|
|
GROUP !
|
|
ATOM C316 CTL3 -0.27 ! |
|
|
ATOM H16X HAL3 0.09 ! H16X---C316--H16Y
|
|
ATOM H16Y HAL3 0.09 ! |
|
|
ATOM H16Z HAL3 0.09 ! H16Z
|
|
|
|
! Polar Head
|
|
BOND N HN1 N HN2 N HN3 N C12
|
|
BOND O13B C13 C13 C12
|
|
DOUBLE C13 O13A
|
|
BOND C12 H12A C12 C11 C1 O11
|
|
BOND C11 H11A C11 H11B C11 O12
|
|
BOND O12 P P O11 P O13 P O14
|
|
! Glycerol Backbone
|
|
BOND C1 HA C1 HB C1 C2
|
|
BOND C2 HS C2 C3 C2 O21
|
|
BOND C3 HX C3 HY C3 O31
|
|
! Chain #2
|
|
BOND O21 C21
|
|
BOND C21 C22
|
|
DOUBLE C21 O22
|
|
BOND C22 H2R C22 H2S C22 C23
|
|
BOND C23 H3R C23 H3S C23 C24
|
|
BOND C24 H4R C24 H4S C24 C25
|
|
BOND C25 H5R C25 H5S C25 C26
|
|
BOND C26 H6R C26 H6S C26 C27
|
|
BOND C27 H7R C27 H7S C27 C28
|
|
BOND C28 H8R C28 H8S C28 C29
|
|
BOND C29 H9R C29 H9S C29 C210
|
|
BOND C210 H10R C210 H10S C210 C211
|
|
BOND C211 H11R C211 H11S C211 C212
|
|
BOND C212 H12R C212 H12S C212 C213
|
|
BOND C213 H13R C213 H13S C213 C214
|
|
BOND C214 H14R C214 H14S C214 C215
|
|
BOND C215 H15R C215 H15S C215 C216
|
|
BOND C216 H16R C216 H16S C216 H16T
|
|
! Chain #3
|
|
BOND O31 C31
|
|
BOND C31 C32
|
|
DOUBLE C31 O32
|
|
BOND C32 H2X C32 H2Y C32 C33
|
|
BOND C33 H3X C33 H3Y C33 C34
|
|
BOND C34 H4X C34 H4Y C34 C35
|
|
BOND C35 H5X C35 H5Y C35 C36
|
|
BOND C36 H6X C36 H6Y C36 C37
|
|
BOND C37 H7X C37 H7Y C37 C38
|
|
BOND C38 H8X C38 H8Y C38 C39
|
|
BOND C39 H9X C39 H9Y C39 C310
|
|
BOND C310 H10X C310 H10Y C310 C311
|
|
BOND C311 H11X C311 H11Y C311 C312
|
|
BOND C312 H12X C312 H12Y C312 C313
|
|
BOND C313 H13X C313 H13Y C313 C314
|
|
BOND C314 H14X C314 H14Y C314 C315
|
|
BOND C315 H15X C315 H15Y C315 C316
|
|
BOND C316 H16X C316 H16Y C316 H16Z
|
|
|
|
IMPR C21 O21 C22 O22 C31 O31 C32 O32 C13 C12 O13B O13A
|
|
|
|
!IC table from IC generate, minimized geometry
|
|
IC N C12 C11 O12 1.4892 109.79 -66.07 111.86 1.4332
|
|
IC N C12 C13 O13B 1.4892 108.30 177.11 118.01 1.2553
|
|
IC HN1 C12 *N HN2 1.0293 111.95 119.77 101.90 1.0502
|
|
IC HN1 C12 *N HN3 1.0293 111.95 -122.92 108.25 1.0597
|
|
IC HN1 N C12 C11 1.0293 111.95 127.72 109.79 1.5597
|
|
IC C11 N *C12 C13 1.5597 109.79 122.24 108.30 1.5440
|
|
IC C13 N *C12 H12A 1.5440 108.30 117.18 109.21 1.0794
|
|
IC O13B C12 *C13 O13A 1.2553 118.01 -178.54 118.17 1.2648
|
|
IC O12 C12 *C11 H11A 1.4332 111.86 -118.46 107.28 1.1149
|
|
IC H11A C12 *C11 H11B 1.1149 107.28 -115.37 110.30 1.1160
|
|
IC C12 C11 O12 P 1.5597 111.86 94.99 122.93 1.5835
|
|
IC C11 O12 P O11 1.4332 122.93 -142.74 101.19 1.5825
|
|
IC O11 O12 *P O13 1.5825 101.19 -116.49 110.28 1.4734
|
|
IC O11 O12 *P O14 1.5825 101.19 112.69 106.84 1.4821
|
|
IC O12 P O11 C1 1.5835 101.19 -39.85 119.07 1.4288
|
|
IC P O11 C1 C2 1.5825 119.07 -174.92 110.29 1.5511
|
|
IC C2 O11 *C1 HA 1.5511 110.29 -120.67 110.89 1.1147
|
|
IC HA O11 *C1 HB 1.1147 110.89 -120.35 110.50 1.1166
|
|
IC O11 C1 C2 C3 1.4288 110.29 48.35 111.17 1.5568
|
|
IC C3 C1 *C2 O21 1.5568 111.17 120.41 109.13 1.4417
|
|
IC C3 C1 *C2 HS 1.5568 111.17 -117.26 108.54 1.1162
|
|
IC C1 C2 O21 C21 1.5511 109.13 74.41 113.96 1.3221
|
|
IC C2 O21 C21 C22 1.4417 113.96 -167.99 109.53 1.5272
|
|
IC C22 O21 *C21 O22 1.5272 109.53 -179.65 126.21 1.2174
|
|
IC O21 C21 C22 C23 1.3221 109.53 64.25 112.68 1.5472
|
|
IC C23 C21 *C22 H2R 1.5472 112.68 -121.83 108.11 1.1086
|
|
IC H2R C21 *C22 H2S 1.1086 108.11 -117.26 107.11 1.1097
|
|
IC C1 C2 C3 O31 1.5511 111.17 -177.57 112.74 1.4497
|
|
IC O31 C2 *C3 HX 1.4497 112.74 -119.77 106.93 1.1126
|
|
IC HX C2 *C3 HY 1.1126 106.93 -114.79 109.26 1.1151
|
|
IC C2 C3 O31 C31 1.5568 112.74 84.35 114.46 1.3283
|
|
IC C3 O31 C31 C32 1.4497 114.46 -179.97 109.38 1.5308
|
|
IC C32 O31 *C31 O32 1.5308 109.38 179.93 126.01 1.2155
|
|
IC O31 C31 C32 C33 1.3283 109.38 -170.84 111.34 1.5485
|
|
IC C33 C31 *C32 H2X 1.5485 111.34 121.61 108.40 1.1087
|
|
IC H2X C31 *C32 H2Y 1.1087 108.40 117.43 107.14 1.1088
|
|
IC C21 C22 C23 C24 1.5272 112.68 175.56 111.73 1.5363
|
|
IC C24 C22 *C23 H3R 1.5363 111.73 -120.81 110.11 1.1145
|
|
IC H3R C22 *C23 H3S 1.1145 110.11 -117.48 109.04 1.1116
|
|
IC C22 C23 C24 C25 1.5472 111.73 173.71 114.56 1.5410
|
|
IC C25 C23 *C24 H4R 1.5410 114.56 -123.15 109.70 1.1117
|
|
IC H4R C23 *C24 H4S 1.1117 109.70 -116.25 107.41 1.1147
|
|
IC C23 C24 C25 C26 1.5363 114.56 -101.06 113.88 1.5404
|
|
IC C26 C24 *C25 H5R 1.5404 113.88 -117.91 107.22 1.1152
|
|
IC H5R C24 *C25 H5S 1.1152 107.22 -116.69 110.63 1.1112
|
|
IC C24 C25 C26 C27 1.5410 113.88 78.48 113.78 1.5359
|
|
IC C27 C25 *C26 H6R 1.5359 113.78 -122.82 108.25 1.1113
|
|
IC H6R C25 *C26 H6S 1.1113 108.25 -116.47 109.24 1.1134
|
|
IC C25 C26 C27 C28 1.5404 113.78 -167.71 114.19 1.5391
|
|
IC C28 C26 *C27 H7R 1.5391 114.19 -122.39 108.82 1.1132
|
|
IC H7R C26 *C27 H7S 1.1132 108.82 -116.22 109.45 1.1093
|
|
IC C26 C27 C28 C29 1.5359 114.19 63.84 114.54 1.5407
|
|
IC C29 C27 *C28 H8R 1.5407 114.54 -123.40 109.69 1.1120
|
|
IC H8R C27 *C28 H8S 1.1120 109.69 -116.61 107.71 1.1148
|
|
IC C27 C28 C29 C210 1.5391 114.54 47.95 113.52 1.5387
|
|
IC C210 C28 *C29 H9R 1.5387 113.52 121.39 108.13 1.1124
|
|
IC H9R C28 *C29 H9S 1.1124 108.13 116.73 109.70 1.1119
|
|
IC C28 C29 C210 C211 1.5407 113.52 163.36 114.10 1.5371
|
|
IC C211 C29 *C21 H10R 6.4029 22.05 -57.44 14.61 5.3325
|
|
IC H10R C29 *C21 H10S 5.3325 14.61 103.70 10.12 4.9740
|
|
IC C29 C210 C211 C212 1.5387 114.10 -103.31 113.12 1.5385
|
|
IC C212 C210 *C21 H11R 6.8707 21.06 49.29 21.37 5.9018
|
|
IC H11R C210 *C21 H11S 5.9018 21.37 6.40 12.59 7.3666
|
|
IC C210 C211 C212 C213 1.5371 113.12 64.11 114.92 1.5375
|
|
IC C213 C211 *C21 H12R 7.9157 17.01 58.55 15.73 7.4795
|
|
IC H12R C211 *C21 H12S 7.4795 15.73 -29.21 19.67 6.0830
|
|
IC C211 C212 C213 C214 1.5385 114.92 72.92 113.24 1.5357
|
|
IC C214 C212 *C21 H13R 9.2399 7.09 23.37 16.22 7.6363
|
|
IC H13R C212 *C21 H13S 7.6363 16.22 48.45 12.87 8.2194
|
|
IC C212 C213 C214 C215 1.5375 113.24 179.54 113.61 1.5368
|
|
IC C215 C213 *C21 H14R 10.3725 4.79 -62.68 11.93 9.1709
|
|
IC H14R C213 *C21 H14S 9.1709 11.93 -59.77 8.46 9.6559
|
|
IC C213 C214 C215 C216 1.5357 113.61 -60.55 114.65 1.5327
|
|
IC C216 C214 *C21 H15R 10.8653 11.50 -58.65 11.55 10.1771
|
|
IC H15R C214 *C21 H15S 10.1771 11.55 -14.52 4.14 11.2725
|
|
IC C214 C215 C216 H16R 1.5368 114.65 -175.03 110.26 1.1114
|
|
IC H16R C215 *C21 H16S 11.8086 8.52 8.95 12.18 10.1775
|
|
IC H16R C215 *C21 H16T 11.8086 8.52 49.95 10.86 11.1647
|
|
IC C31 C32 C33 C34 1.5308 111.34 -178.05 114.31 1.5377
|
|
IC C34 C32 *C33 H3X 1.5377 114.31 121.43 109.27 1.1154
|
|
IC H3X C32 *C33 H3Y 1.1154 109.27 116.81 109.17 1.1147
|
|
IC C32 C33 C34 C35 1.5485 114.31 61.00 113.22 1.5352
|
|
IC C35 C33 *C34 H4X 1.5352 113.22 -122.19 109.81 1.1134
|
|
IC H4X C33 *C34 H4Y 1.1134 109.81 -117.41 108.08 1.1148
|
|
IC C33 C34 C35 C36 1.5377 113.22 167.33 113.42 1.5371
|
|
IC C36 C34 *C35 H5X 1.5371 113.42 -121.19 109.26 1.1136
|
|
IC H5X C34 *C35 H5Y 1.1136 109.26 -117.18 108.56 1.1100
|
|
IC C34 C35 C36 C37 1.5352 113.42 170.70 113.15 1.5402
|
|
IC C37 C35 *C36 H6X 1.5402 113.15 -122.74 110.16 1.1113
|
|
IC H6X C35 *C36 H6Y 1.1113 110.16 -116.48 107.91 1.1132
|
|
IC C35 C36 C37 C38 1.5371 113.15 -107.42 114.17 1.5413
|
|
IC C38 C36 *C37 H7X 1.5413 114.17 -119.83 108.30 1.1143
|
|
IC H7X C36 *C37 H7Y 1.1143 108.30 -116.34 109.57 1.1116
|
|
IC C36 C37 C38 C39 1.5402 114.17 57.75 115.11 1.5391
|
|
IC C39 C37 *C38 H8X 1.5391 115.11 -120.86 107.77 1.1143
|
|
IC H8X C37 *C38 H8Y 1.1143 107.77 -116.36 109.13 1.1127
|
|
IC C37 C38 C39 C310 1.5413 115.11 66.40 114.23 1.5367
|
|
IC C310 C38 *C39 H9X 1.5367 114.23 120.97 108.85 1.1133
|
|
IC H9X C38 *C39 H9Y 1.1133 108.85 116.45 108.65 1.1110
|
|
IC C38 C39 C310 C311 1.5391 114.23 -179.12 113.89 1.5404
|
|
IC C311 C39 *C31 H10X 6.2934 21.31 -47.35 17.01 7.4132
|
|
IC H10X C39 *C31 H10Y 7.4132 17.01 -17.22 15.51 5.7158
|
|
IC C39 C310 C311 C312 1.5367 113.89 58.71 114.22 1.5404
|
|
IC C312 C310 *C31 H11X 5.3241 22.48 -57.41 19.30 6.1883
|
|
IC H11X C310 *C31 H11Y 6.1883 19.30 38.38 16.93 7.3078
|
|
IC C310 C311 C312 C313 1.5404 114.22 -99.82 114.24 1.5395
|
|
IC C313 C311 *C31 H12X 6.2651 23.77 33.63 13.80 4.5403
|
|
IC H12X C311 *C31 H12Y 4.5403 13.80 -82.82 17.81 4.9762
|
|
IC C311 C312 C313 C314 1.5404 114.24 -73.49 113.17 1.5370
|
|
IC C314 C312 *C31 H13X 7.3031 15.08 73.86 14.00 6.9234
|
|
IC H13X C312 *C31 H13Y 6.9234 14.00 -34.30 21.82 5.8233
|
|
IC C312 C313 C314 C315 1.5395 113.17 -176.13 113.94 1.5364
|
|
IC C315 C313 *C31 H14X 8.3780 11.68 -41.53 18.01 6.9121
|
|
IC H14X C313 *C31 H14Y 6.9121 18.01 -38.94 11.56 7.9207
|
|
IC C313 C314 C315 C316 1.5370 113.94 -63.79 114.35 1.5316
|
|
IC C316 C314 *C31 H15X 9.2795 11.54 -49.87 15.35 8.0230
|
|
IC H15X C314 *C31 H15Y 8.0230 15.35 -34.00 8.38 9.1060
|
|
IC C314 C315 C316 H16X 1.5364 114.35 -176.22 110.44 1.1109
|
|
IC H16X C315 *C31 H16Y 10.1379 8.04 22.11 14.30 8.8264
|
|
IC H16X C315 *C31 H16Z 10.1379 8.04 64.08 10.71 9.7633
|
|
|
|
RESI DPPA -1.00 ! 2,3 dipalmitoyl--D-glycero-1-Phosphatidic acid
|
|
!
|
|
! R1 - CH2
|
|
! |
|
|
! R2 - CH
|
|
! | (-)
|
|
! CH2 - PO4 - H
|
|
!
|
|
! Polar Head and glycerol backbone
|
|
GROUP ! H12
|
|
! |
|
|
ATOM P PL 1.50 ! (-) O13 O12
|
|
ATOM O13 O2L -0.82 ! \ / alpha3
|
|
ATOM O14 O2L -0.82 ! P (+)
|
|
ATOM O12 OHL -0.68 ! / \ alpha2
|
|
ATOM H12 HOL 0.34 ! (-) O14 O11
|
|
ATOM O11 OSLP -0.62 ! |
|
|
ATOM C1 CTL2 -0.08 ! | alpha1
|
|
ATOM HA HAL2 0.09 ! HA---C1---HB
|
|
ATOM HB HAL2 0.09 ! | theta1
|
|
GROUP ! |
|
|
ATOM C2 CTL1 0.17 ! HS---C2--------------
|
|
ATOM HS HAL1 0.09 ! | beta1 |
|
|
ATOM O21 OSL -0.49 ! O22 O21 theta3
|
|
ATOM C21 CL 0.90 ! \\ / beta2 |
|
|
ATOM O22 OBL -0.63 ! C21 |
|
|
ATOM C22 CTL2 -0.22 ! | beta3 |
|
|
ATOM H2R HAL2 0.09 ! H2R---C22---H2S |
|
|
ATOM H2S HAL2 0.09 ! | |
|
|
GROUP ! | beta4 |
|
|
ATOM C3 CTL2 0.08 ! | |
|
|
ATOM HX HAL2 0.09 ! | HX---C3---HY
|
|
ATOM HY HAL2 0.09 ! | | gamma1
|
|
ATOM O31 OSL -0.49 ! | O32 O31
|
|
ATOM C31 CL 0.90 ! | \\ / gamma2
|
|
ATOM O32 OBL -0.63 ! | C31
|
|
ATOM C32 CTL2 -0.22 ! | | gamma3
|
|
ATOM H2X HAL2 0.09 ! | H2X---C32---H2Y
|
|
ATOM H2Y HAL2 0.09 ! | |
|
|
GROUP ! | | gamma4
|
|
ATOM C23 CTL2 -0.18 ! | |
|
|
ATOM H3R HAL2 0.09 ! H3R ---C23---H3S
|
|
ATOM H3S HAL2 0.09 ! | |
|
|
GROUP !
|
|
ATOM C24 CTL2 -0.18 ! |
|
|
ATOM H4R HAL2 0.09 ! H4R ---C24---H4S |
|
|
ATOM H4S HAL2 0.09 ! |
|
|
GROUP !
|
|
ATOM C25 CTL2 -0.18 ! | |
|
|
ATOM H5R HAL2 0.09 ! H5R ---C25---H5S
|
|
ATOM H5S HAL2 0.09 ! | |
|
|
GROUP !
|
|
ATOM C26 CTL2 -0.18 ! |
|
|
ATOM H6R HAL2 0.09 ! H6R ---C26---H6S |
|
|
ATOM H6S HAL2 0.09 ! |
|
|
GROUP !
|
|
ATOM C27 CTL2 -0.18 ! | |
|
|
ATOM H7R HAL2 0.09 ! H7R ---C27---H7S
|
|
ATOM H7S HAL2 0.09 ! | |
|
|
GROUP !
|
|
ATOM C28 CTL2 -0.18 ! |
|
|
ATOM H8R HAL2 0.09 ! H8R ---C28---H8S |
|
|
ATOM H8S HAL2 0.09 ! |
|
|
GROUP !
|
|
ATOM C29 CTL2 -0.18 ! | |
|
|
ATOM H9R HAL2 0.09 ! H9R ---C29---H9S
|
|
ATOM H9S HAL2 0.09 ! | |
|
|
GROUP !
|
|
ATOM C210 CTL2 -0.18 ! |
|
|
ATOM H10R HAL2 0.09 ! H10R---C210--H10S |
|
|
ATOM H10S HAL2 0.09 ! |
|
|
GROUP !
|
|
ATOM C211 CTL2 -0.18 ! | |
|
|
ATOM H11R HAL2 0.09 ! H11R---C211--H11S
|
|
ATOM H11S HAL2 0.09 ! | |
|
|
GROUP !
|
|
ATOM C212 CTL2 -0.18 ! |
|
|
ATOM H12R HAL2 0.09 ! H12R---C212--H12S |
|
|
ATOM H12S HAL2 0.09 ! |
|
|
GROUP !
|
|
ATOM C213 CTL2 -0.18 ! | |
|
|
ATOM H13R HAL2 0.09 ! H13R---C213--H13S
|
|
ATOM H13S HAL2 0.09 ! | |
|
|
GROUP !
|
|
ATOM C214 CTL2 -0.18 ! | |
|
|
ATOM H14R HAL2 0.09 ! H14R---C214--H14S
|
|
ATOM H14S HAL2 0.09 ! | |
|
|
GROUP !
|
|
ATOM C215 CTL2 -0.18 ! | |
|
|
ATOM H15R HAL2 0.09 ! H15R---C215--H15S
|
|
ATOM H15S HAL2 0.09 ! | |
|
|
GROUP !
|
|
ATOM C216 CTL3 -0.27 ! |
|
|
ATOM H16R HAL3 0.09 ! H16R---C216--H16S |
|
|
ATOM H16S HAL3 0.09 ! |
|
|
ATOM H16T HAL3 0.09 ! H16T |
|
|
GROUP !
|
|
ATOM C33 CTL2 -0.18 ! |
|
|
ATOM H3X HAL2 0.09 ! H3X ---C33---H3Y
|
|
ATOM H3Y HAL2 0.09 ! |
|
|
GROUP !
|
|
ATOM C34 CTL2 -0.18 ! |
|
|
ATOM H4X HAL2 0.09 ! H4X ---C34---H4Y
|
|
ATOM H4Y HAL2 0.09 ! |
|
|
GROUP !
|
|
ATOM C35 CTL2 -0.18 ! |
|
|
ATOM H5X HAL2 0.09 ! H5X ---C35---H5Y
|
|
ATOM H5Y HAL2 0.09 ! |
|
|
GROUP !
|
|
ATOM C36 CTL2 -0.18 ! |
|
|
ATOM H6X HAL2 0.09 ! H6X ---C36---H6Y
|
|
ATOM H6Y HAL2 0.09 ! |
|
|
GROUP !
|
|
ATOM C37 CTL2 -0.18 ! |
|
|
ATOM H7X HAL2 0.09 ! H7X ---C37---H7Y
|
|
ATOM H7Y HAL2 0.09 ! |
|
|
GROUP !
|
|
ATOM C38 CTL2 -0.18 ! |
|
|
ATOM H8X HAL2 0.09 ! H8X ---C38---H8Y
|
|
ATOM H8Y HAL2 0.09 ! |
|
|
GROUP !
|
|
ATOM C39 CTL2 -0.18 ! |
|
|
ATOM H9X HAL2 0.09 ! H9X ---C39---H9Y
|
|
ATOM H9Y HAL2 0.09 ! |
|
|
GROUP !
|
|
ATOM C310 CTL2 -0.18 ! |
|
|
ATOM H10X HAL2 0.09 ! H10X---C310--H10Y
|
|
ATOM H10Y HAL2 0.09 ! |
|
|
GROUP !
|
|
ATOM C311 CTL2 -0.18 ! |
|
|
ATOM H11X HAL2 0.09 ! H11X---C311--H11Y
|
|
ATOM H11Y HAL2 0.09 ! |
|
|
GROUP !
|
|
ATOM C312 CTL2 -0.18 ! |
|
|
ATOM H12X HAL2 0.09 ! H12X---C312--H12Y
|
|
ATOM H12Y HAL2 0.09 ! |
|
|
GROUP !
|
|
ATOM C313 CTL2 -0.18 ! |
|
|
ATOM H13X HAL2 0.09 ! H13X---C313--H13Y
|
|
ATOM H13Y HAL2 0.09 ! |
|
|
GROUP !
|
|
ATOM C314 CTL2 -0.18 ! |
|
|
ATOM H14X HAL2 0.09 ! H14X---C314--H14Y
|
|
ATOM H14Y HAL2 0.09 ! |
|
|
GROUP !
|
|
ATOM C315 CTL2 -0.18 ! |
|
|
ATOM H15X HAL2 0.09 ! H15X---C315--H15Y
|
|
ATOM H15Y HAL2 0.09 ! |
|
|
GROUP !
|
|
ATOM C316 CTL3 -0.27 ! |
|
|
ATOM H16X HAL3 0.09 ! H16X---C316--H16Y
|
|
ATOM H16Y HAL3 0.09 ! |
|
|
ATOM H16Z HAL3 0.09 ! H16Z
|
|
|
|
! Polar Head
|
|
BOND O12 P P O11 P O13 P O14
|
|
BOND O12 H12 O11 C1
|
|
! Glycerol Backbone
|
|
BOND C1 HA C1 HB C1 C2
|
|
BOND C2 HS C2 C3 C2 O21
|
|
BOND C3 HX C3 HY C3 O31
|
|
! Chain #2
|
|
BOND O21 C21
|
|
BOND C21 C22
|
|
DOUBLE C21 O22
|
|
BOND C22 H2R C22 H2S C22 C23
|
|
BOND C23 H3R C23 H3S C23 C24
|
|
BOND C24 H4R C24 H4S C24 C25
|
|
BOND C25 H5R C25 H5S C25 C26
|
|
BOND C26 H6R C26 H6S C26 C27
|
|
BOND C27 H7R C27 H7S C27 C28
|
|
BOND C28 H8R C28 H8S C28 C29
|
|
BOND C29 H9R C29 H9S C29 C210
|
|
BOND C210 H10R C210 H10S C210 C211
|
|
BOND C211 H11R C211 H11S C211 C212
|
|
BOND C212 H12R C212 H12S C212 C213
|
|
BOND C213 H13R C213 H13S C213 C214
|
|
BOND C214 H14R C214 H14S C214 C215
|
|
BOND C215 H15R C215 H15S C215 C216
|
|
BOND C216 H16R C216 H16S C216 H16T
|
|
! Chain #3
|
|
BOND O31 C31
|
|
BOND C31 C32
|
|
DOUBLE C31 O32
|
|
BOND C32 H2X C32 H2Y C32 C33
|
|
BOND C33 H3X C33 H3Y C33 C34
|
|
BOND C34 H4X C34 H4Y C34 C35
|
|
BOND C35 H5X C35 H5Y C35 C36
|
|
BOND C36 H6X C36 H6Y C36 C37
|
|
BOND C37 H7X C37 H7Y C37 C38
|
|
BOND C38 H8X C38 H8Y C38 C39
|
|
BOND C39 H9X C39 H9Y C39 C310
|
|
BOND C310 H10X C310 H10Y C310 C311
|
|
BOND C311 H11X C311 H11Y C311 C312
|
|
BOND C312 H12X C312 H12Y C312 C313
|
|
BOND C313 H13X C313 H13Y C313 C314
|
|
BOND C314 H14X C314 H14Y C314 C315
|
|
BOND C315 H15X C315 H15Y C315 C316
|
|
BOND C316 H16X C316 H16Y C316 H16Z
|
|
|
|
IMPR C21 O21 C22 O22 C31 O31 C32 O32
|
|
|
|
!IC table from IC generate, minimized geometry
|
|
IC O11 P O12 H12 1.5816 105.94 -176.82 105.36 0.9597
|
|
IC O12 O11 *P O13 1.5645 105.94 112.01 111.41 1.4721
|
|
IC O12 O11 *P O14 1.5645 105.94 -112.18 111.94 1.4702
|
|
IC O12 P O11 C1 1.5645 105.94 -71.73 118.23 1.4314
|
|
IC P O11 C1 C2 1.5816 118.23 -173.42 110.42 1.5524
|
|
IC C2 O11 *C1 HA 1.5524 110.42 -121.50 111.27 1.1146
|
|
IC HA O11 *C1 HB 1.1146 111.27 -120.30 110.09 1.1174
|
|
IC O11 C1 C2 C3 1.4314 110.42 32.62 110.59 1.5581
|
|
IC C3 C1 *C2 O21 1.5581 110.59 120.14 109.54 1.4411
|
|
IC C3 C1 *C2 HS 1.5581 110.59 -117.28 108.89 1.1154
|
|
IC C1 C2 O21 C21 1.5524 109.54 71.21 114.13 1.3179
|
|
IC C2 O21 C21 C22 1.4411 114.13 -165.28 109.22 1.5267
|
|
IC C22 O21 *C21 O22 1.5267 109.22 -179.94 126.59 1.2185
|
|
IC O21 C21 C22 C23 1.3179 109.22 58.08 112.19 1.5464
|
|
IC C23 C21 *C22 H2R 1.5464 112.19 -121.68 108.09 1.1086
|
|
IC H2R C21 *C22 H2S 1.1086 108.09 -117.42 107.19 1.1092
|
|
IC C1 C2 C3 O31 1.5524 110.59 168.87 113.51 1.4480
|
|
IC O31 C2 *C3 HX 1.4480 113.51 -119.34 106.36 1.1130
|
|
IC HX C2 *C3 HY 1.1130 106.36 -114.69 109.13 1.1153
|
|
IC C2 C3 O31 C31 1.5581 113.51 77.85 114.96 1.3223
|
|
IC C3 O31 C31 C32 1.4480 114.96 179.20 108.72 1.5297
|
|
IC C32 O31 *C31 O32 1.5297 108.72 -179.17 126.48 1.2160
|
|
IC O31 C31 C32 C33 1.3223 108.72 -172.45 111.89 1.5463
|
|
IC C33 C31 *C32 H2X 1.5463 111.89 120.98 107.64 1.1092
|
|
IC H2X C31 *C32 H2Y 1.1092 107.64 117.26 107.98 1.1084
|
|
IC C21 C22 C23 C24 1.5267 112.19 175.92 112.10 1.5352
|
|
IC C24 C22 *C23 H3R 1.5352 112.10 -121.22 110.20 1.1144
|
|
IC H3R C22 *C23 H3S 1.1144 110.20 -117.09 109.01 1.1131
|
|
IC C22 C23 C24 C25 1.5464 112.10 169.42 113.73 1.5400
|
|
IC C25 C23 *C24 H4R 1.5400 113.73 -122.22 109.52 1.1125
|
|
IC H4R C23 *C24 H4S 1.1125 109.52 -116.54 107.92 1.1137
|
|
IC C23 C24 C25 C26 1.5352 113.73 -105.46 113.19 1.5398
|
|
IC C26 C24 *C25 H5R 1.5398 113.19 -118.95 107.96 1.1143
|
|
IC H5R C24 *C25 H5S 1.1143 107.96 -116.97 110.17 1.1121
|
|
IC C24 C25 C26 C27 1.5400 113.19 71.19 113.63 1.5373
|
|
IC C27 C25 *C26 H6R 1.5373 113.63 -122.19 107.57 1.1111
|
|
IC H6R C25 *C26 H6S 1.1111 107.57 -116.44 109.54 1.1126
|
|
IC C25 C26 C27 C28 1.5398 113.63 -162.37 114.47 1.5405
|
|
IC C28 C26 *C27 H7R 1.5405 114.47 -122.52 108.53 1.1133
|
|
IC H7R C26 *C27 H7S 1.1133 108.53 -115.83 109.51 1.1083
|
|
IC C26 C27 C28 C29 1.5373 114.47 65.65 114.87 1.5417
|
|
IC C29 C27 *C28 H8R 1.5417 114.87 -122.39 108.61 1.1125
|
|
IC H8R C27 *C28 H8S 1.1125 108.61 -116.27 108.57 1.1124
|
|
IC C27 C28 C29 C210 1.5405 114.87 57.11 115.92 1.5430
|
|
IC C210 C28 *C29 H9R 1.5430 115.92 123.11 109.07 1.1124
|
|
IC H9R C28 *C29 H9S 1.1124 109.07 115.74 108.00 1.1127
|
|
IC C28 C29 C210 C211 1.5417 115.92 78.72 114.95 1.5410
|
|
IC C211 C29 *C21 H10R 6.0413 22.61 59.73 18.34 6.0913
|
|
IC H10R C29 *C21 H10S 6.0913 18.34 -12.50 7.26 4.6601
|
|
IC C29 C210 C211 C212 1.5430 114.95 -116.06 115.09 1.5417
|
|
IC C212 C210 *C21 H11R 5.1474 27.10 40.81 19.33 6.4028
|
|
IC H11R C210 *C21 H11S 6.4028 19.33 -47.54 16.08 7.0023
|
|
IC C210 C211 C212 C213 1.5410 115.09 81.88 115.76 1.5376
|
|
IC C213 C211 *C21 H12R 5.3783 25.57 56.67 21.01 5.7167
|
|
IC H12R C211 *C21 H12S 5.7167 21.01 1.43 11.63 4.1102
|
|
IC C211 C212 C213 C214 1.5417 115.76 62.94 113.89 1.5364
|
|
IC C214 C212 *C21 H13R 6.9012 18.22 21.04 24.57 4.9886
|
|
IC H13R C212 *C21 H13S 4.9886 24.57 -50.12 24.50 5.1220
|
|
IC C212 C213 C214 C215 1.5376 113.89 176.97 112.59 1.5336
|
|
IC C215 C213 *C21 H14R 7.4931 12.95 -117.36 6.07 7.4528
|
|
IC H14R C213 *C21 H14S 7.4528 6.07 -142.25 8.62 7.3321
|
|
IC C213 C214 C215 C216 1.5364 112.59 -179.50 113.24 1.5310
|
|
IC C216 C214 *C21 H15R 9.0163 10.48 19.44 17.53 7.1907
|
|
IC H15R C214 *C21 H15S 7.1907 17.53 -48.83 17.21 7.3148
|
|
IC C214 C215 C216 H16R 1.5336 113.24 -179.96 110.42 1.1113
|
|
IC H16R C215 *C21 H16S 9.5324 5.29 -140.37 6.28 9.4718
|
|
IC H16R C215 *C21 H16T 9.5324 5.29 115.15 7.56 9.3749
|
|
IC C31 C32 C33 C34 1.5297 111.89 175.33 112.45 1.5336
|
|
IC C34 C32 *C33 H3X 1.5336 112.45 122.11 109.85 1.1138
|
|
IC H3X C32 *C33 H3Y 1.1138 109.85 117.51 109.20 1.1151
|
|
IC C32 C33 C34 C35 1.5463 112.45 -176.15 112.80 1.5368
|
|
IC C35 C33 *C34 H4X 1.5368 112.80 -122.23 109.26 1.1118
|
|
IC H4X C33 *C34 H4Y 1.1118 109.26 -117.24 108.46 1.1133
|
|
IC C33 C34 C35 C36 1.5336 112.80 172.61 113.83 1.5396
|
|
IC C36 C34 *C35 H5X 1.5396 113.83 -119.92 107.88 1.1145
|
|
IC H5X C34 *C35 H5Y 1.1145 107.88 -116.73 109.60 1.1120
|
|
IC C34 C35 C36 C37 1.5368 113.83 69.29 114.47 1.5406
|
|
IC C37 C35 *C36 H6X 1.5406 114.47 -123.10 108.54 1.1122
|
|
IC H6X C35 *C36 H6Y 1.1122 108.54 -115.84 108.55 1.1136
|
|
IC C35 C36 C37 C38 1.5396 114.47 -126.05 113.77 1.5406
|
|
IC C38 C36 *C37 H7X 1.5406 113.77 -120.41 108.14 1.1139
|
|
IC H7X C36 *C37 H7Y 1.1139 108.14 -116.16 109.81 1.1106
|
|
IC C36 C37 C38 C39 1.5406 113.77 69.90 114.03 1.5380
|
|
IC C39 C37 *C38 H8X 1.5380 114.03 -121.39 108.10 1.1134
|
|
IC H8X C37 *C38 H8Y 1.1134 108.10 -116.87 109.43 1.1126
|
|
IC C37 C38 C39 C310 1.5406 114.03 75.43 113.42 1.5362
|
|
IC C310 C38 *C39 H9X 1.5362 113.42 120.82 109.22 1.1130
|
|
IC H9X C38 *C39 H9Y 1.1130 109.22 116.90 109.06 1.1105
|
|
IC C38 C39 C310 C311 1.5380 113.42 -162.61 114.37 1.5390
|
|
IC C311 C39 *C31 H10X 5.8375 21.27 -28.85 16.15 7.6495
|
|
IC H10X C39 *C31 H10Y 7.6495 16.15 -32.50 18.11 6.2888
|
|
IC C39 C310 C311 C312 1.5362 114.37 -60.29 115.32 1.5386
|
|
IC C312 C310 *C31 H11X 6.6466 22.60 -54.13 18.78 6.0145
|
|
IC H11X C310 *C31 H11Y 6.0145 18.78 47.30 11.65 4.7624
|
|
IC C310 C311 C312 C313 1.5390 115.32 92.00 113.74 1.5392
|
|
IC C313 C311 *C31 H12X 6.4082 23.72 -51.80 18.18 6.7026
|
|
IC H12X C311 *C31 H12Y 6.7026 18.18 36.79 9.70 7.7005
|
|
IC C311 C312 C313 C314 1.5386 113.74 172.94 113.77 1.5392
|
|
IC C314 C312 *C31 H13X 7.5107 19.80 50.20 19.05 6.6388
|
|
IC H13X C312 *C31 H13Y 6.6388 19.05 -40.41 16.81 5.4015
|
|
IC C312 C313 C314 C315 1.5392 113.77 96.33 114.54 1.5394
|
|
IC C315 C313 *C31 H14X 8.8064 7.46 -27.12 16.78 7.2510
|
|
IC H14X C313 *C31 H14Y 7.2510 16.78 -49.46 13.25 7.8478
|
|
IC C313 C314 C315 C316 1.5392 114.54 -61.20 115.22 1.5318
|
|
IC C316 C314 *C31 H15X 9.5613 10.75 -63.75 12.84 8.7045
|
|
IC H15X C314 *C31 H15Y 8.7045 12.84 -43.72 4.79 9.5540
|
|
IC C314 C315 C316 H16X 1.5394 115.22 -176.13 110.54 1.1109
|
|
IC H16X C315 *C31 H16Y 10.5468 7.86 6.42 13.91 9.0878
|
|
IC H16X C315 *C31 H16Z 10.5468 7.86 51.47 11.93 9.8230
|
|
|
|
RESI DPPG -1.00 ! 2,3 dipalmitoyl-D-glycero-1-Phosphatidylglycerol
|
|
!
|
|
! R1 - CH2
|
|
! |
|
|
! R2 - CH
|
|
! |
|
|
! CH2 - PO4 - CH2 - CH(OH) - CH2OH
|
|
!
|
|
! Polar Head and glycerol backbone
|
|
GROUP !
|
|
ATOM C13 CTL2 0.05 !
|
|
ATOM H13A HAL2 0.09 ! H13A
|
|
ATOM H13B HAL2 0.09 ! |
|
|
ATOM OC3 OHL -0.65 ! |
|
|
ATOM HO3 HOL 0.42 ! H13B--C13---OC3--HO3
|
|
GROUP ! |
|
|
ATOM C12 CTL1 0.14 ! |
|
|
ATOM H12A HAL1 0.09 ! |
|
|
ATOM OC2 OHL -0.65 ! H12A--C12---OC2--HO2
|
|
ATOM HO2 HOL 0.42 ! |
|
|
GROUP ! | alpha5
|
|
ATOM C11 CTL2 -0.08 ! |
|
|
ATOM H11A HAL2 0.09 ! H11A--C11---H11B
|
|
ATOM H11B HAL2 0.09 ! | alpha4
|
|
ATOM P PL 1.50 ! (-) O13 O12
|
|
ATOM O13 O2L -0.78 ! \ / alpha3
|
|
ATOM O14 O2L -0.78 ! P (+)
|
|
ATOM O12 OSLP -0.57 ! / \ alpha2
|
|
ATOM O11 OSLP -0.57 ! (-) O14 O11
|
|
ATOM C1 CTL2 -0.08 ! | alpha1
|
|
ATOM HA HAL2 0.09 ! HA---C1---HB
|
|
ATOM HB HAL2 0.09 ! | theta1
|
|
GROUP ! |
|
|
ATOM C2 CTL1 0.17 ! HS---C2--------------
|
|
ATOM HS HAL1 0.09 ! | beta1 |
|
|
ATOM O21 OSL -0.49 ! O22 O21 theta3
|
|
ATOM C21 CL 0.90 ! \\ / beta2 |
|
|
ATOM O22 OBL -0.63 ! C21 |
|
|
ATOM C22 CTL2 -0.22 ! | beta3 |
|
|
ATOM H2R HAL2 0.09 ! H2R---C22---H2S |
|
|
ATOM H2S HAL2 0.09 ! | |
|
|
GROUP ! | beta4 |
|
|
ATOM C3 CTL2 0.08 ! | |
|
|
ATOM HX HAL2 0.09 ! | HX---C3---HY
|
|
ATOM HY HAL2 0.09 ! | | gamma1
|
|
ATOM O31 OSL -0.49 ! | O32 O31
|
|
ATOM C31 CL 0.90 ! | \\ / gamma2
|
|
ATOM O32 OBL -0.63 ! | C31
|
|
ATOM C32 CTL2 -0.22 ! | | gamma3
|
|
ATOM H2X HAL2 0.09 ! | H2X---C32---H2Y
|
|
ATOM H2Y HAL2 0.09 ! | |
|
|
GROUP ! | | gamma4
|
|
ATOM C23 CTL2 -0.18 ! | |
|
|
ATOM H3R HAL2 0.09 ! H3R ---C23---H3S
|
|
ATOM H3S HAL2 0.09 ! | |
|
|
GROUP !
|
|
ATOM C24 CTL2 -0.18 ! |
|
|
ATOM H4R HAL2 0.09 ! H4R ---C24---H4S |
|
|
ATOM H4S HAL2 0.09 ! |
|
|
GROUP !
|
|
ATOM C25 CTL2 -0.18 ! | |
|
|
ATOM H5R HAL2 0.09 ! H5R ---C25---H5S
|
|
ATOM H5S HAL2 0.09 ! | |
|
|
GROUP !
|
|
ATOM C26 CTL2 -0.18 ! |
|
|
ATOM H6R HAL2 0.09 ! H6R ---C26---H6S |
|
|
ATOM H6S HAL2 0.09 ! |
|
|
GROUP !
|
|
ATOM C27 CTL2 -0.18 ! | |
|
|
ATOM H7R HAL2 0.09 ! H7R ---C27---H7S
|
|
ATOM H7S HAL2 0.09 ! | |
|
|
GROUP !
|
|
ATOM C28 CTL2 -0.18 ! |
|
|
ATOM H8R HAL2 0.09 ! H8R ---C28---H8S |
|
|
ATOM H8S HAL2 0.09 ! |
|
|
GROUP !
|
|
ATOM C29 CTL2 -0.18 ! | |
|
|
ATOM H9R HAL2 0.09 ! H9R ---C29---H9S
|
|
ATOM H9S HAL2 0.09 ! | |
|
|
GROUP !
|
|
ATOM C210 CTL2 -0.18 ! |
|
|
ATOM H10R HAL2 0.09 ! H10R---C210--H10S |
|
|
ATOM H10S HAL2 0.09 ! |
|
|
GROUP !
|
|
ATOM C211 CTL2 -0.18 ! | |
|
|
ATOM H11R HAL2 0.09 ! H11R---C211--H11S
|
|
ATOM H11S HAL2 0.09 ! | |
|
|
GROUP !
|
|
ATOM C212 CTL2 -0.18 ! |
|
|
ATOM H12R HAL2 0.09 ! H12R---C212--H12S |
|
|
ATOM H12S HAL2 0.09 ! |
|
|
GROUP !
|
|
ATOM C213 CTL2 -0.18 ! | |
|
|
ATOM H13R HAL2 0.09 ! H13R---C213--H13S
|
|
ATOM H13S HAL2 0.09 ! | |
|
|
GROUP !
|
|
ATOM C214 CTL2 -0.18 ! | |
|
|
ATOM H14R HAL2 0.09 ! H14R---C214--H14S
|
|
ATOM H14S HAL2 0.09 ! | |
|
|
GROUP !
|
|
ATOM C215 CTL2 -0.18 ! | |
|
|
ATOM H15R HAL2 0.09 ! H15R---C215--H15S
|
|
ATOM H15S HAL2 0.09 ! | |
|
|
GROUP !
|
|
ATOM C216 CTL3 -0.27 ! |
|
|
ATOM H16R HAL3 0.09 ! H16R---C216--H16S |
|
|
ATOM H16S HAL3 0.09 ! |
|
|
ATOM H16T HAL3 0.09 ! H16T |
|
|
GROUP !
|
|
ATOM C33 CTL2 -0.18 ! |
|
|
ATOM H3X HAL2 0.09 ! H3X ---C33---H3Y
|
|
ATOM H3Y HAL2 0.09 ! |
|
|
GROUP !
|
|
ATOM C34 CTL2 -0.18 ! |
|
|
ATOM H4X HAL2 0.09 ! H4X ---C34---H4Y
|
|
ATOM H4Y HAL2 0.09 ! |
|
|
GROUP !
|
|
ATOM C35 CTL2 -0.18 ! |
|
|
ATOM H5X HAL2 0.09 ! H5X ---C35---H5Y
|
|
ATOM H5Y HAL2 0.09 ! |
|
|
GROUP !
|
|
ATOM C36 CTL2 -0.18 ! |
|
|
ATOM H6X HAL2 0.09 ! H6X ---C36---H6Y
|
|
ATOM H6Y HAL2 0.09 ! |
|
|
GROUP !
|
|
ATOM C37 CTL2 -0.18 ! |
|
|
ATOM H7X HAL2 0.09 ! H7X ---C37---H7Y
|
|
ATOM H7Y HAL2 0.09 ! |
|
|
GROUP !
|
|
ATOM C38 CTL2 -0.18 ! |
|
|
ATOM H8X HAL2 0.09 ! H8X ---C38---H8Y
|
|
ATOM H8Y HAL2 0.09 ! |
|
|
GROUP !
|
|
ATOM C39 CTL2 -0.18 ! |
|
|
ATOM H9X HAL2 0.09 ! H9X ---C39---H9Y
|
|
ATOM H9Y HAL2 0.09 ! |
|
|
GROUP !
|
|
ATOM C310 CTL2 -0.18 ! |
|
|
ATOM H10X HAL2 0.09 ! H10X---C310--H10Y
|
|
ATOM H10Y HAL2 0.09 ! |
|
|
GROUP !
|
|
ATOM C311 CTL2 -0.18 ! |
|
|
ATOM H11X HAL2 0.09 ! H11X---C311--H11Y
|
|
ATOM H11Y HAL2 0.09 ! |
|
|
GROUP !
|
|
ATOM C312 CTL2 -0.18 ! |
|
|
ATOM H12X HAL2 0.09 ! H12X---C312--H12Y
|
|
ATOM H12Y HAL2 0.09 ! |
|
|
GROUP !
|
|
ATOM C313 CTL2 -0.18 ! |
|
|
ATOM H13X HAL2 0.09 ! H13X---C313--H13Y
|
|
ATOM H13Y HAL2 0.09 ! |
|
|
GROUP !
|
|
ATOM C314 CTL2 -0.18 ! |
|
|
ATOM H14X HAL2 0.09 ! H14X---C314--H14Y
|
|
ATOM H14Y HAL2 0.09 ! |
|
|
GROUP !
|
|
ATOM C315 CTL2 -0.18 ! |
|
|
ATOM H15X HAL2 0.09 ! H15X---C315--H15Y
|
|
ATOM H15Y HAL2 0.09 ! |
|
|
GROUP !
|
|
ATOM C316 CTL3 -0.27 ! |
|
|
ATOM H16X HAL3 0.09 ! H16X---C316--H16Y
|
|
ATOM H16Y HAL3 0.09 ! |
|
|
ATOM H16Z HAL3 0.09 ! H16Z
|
|
|
|
! Polar Head
|
|
BOND HO3 OC3 OC3 C13 C13 H13A C13 H13B C13 C12
|
|
BOND HO2 OC2 OC2 C12 C12 H12A C12 C11
|
|
BOND C11 H11A C11 H11B C11 O12 O11 C1
|
|
BOND O12 P P O11 P O13 P O14
|
|
! Glycerol Backbone
|
|
BOND C1 HA C1 HB C1 C2
|
|
BOND C2 HS C2 C3 C2 O21
|
|
BOND C3 HX C3 HY C3 O31
|
|
! Chain #2
|
|
BOND O21 C21
|
|
BOND C21 C22
|
|
DOUBLE C21 O22
|
|
BOND C22 H2R C22 H2S C22 C23
|
|
BOND C23 H3R C23 H3S C23 C24
|
|
BOND C24 H4R C24 H4S C24 C25
|
|
BOND C25 H5R C25 H5S C25 C26
|
|
BOND C26 H6R C26 H6S C26 C27
|
|
BOND C27 H7R C27 H7S C27 C28
|
|
BOND C28 H8R C28 H8S C28 C29
|
|
BOND C29 H9R C29 H9S C29 C210
|
|
BOND C210 H10R C210 H10S C210 C211
|
|
BOND C211 H11R C211 H11S C211 C212
|
|
BOND C212 H12R C212 H12S C212 C213
|
|
BOND C213 H13R C213 H13S C213 C214
|
|
BOND C214 H14R C214 H14S C214 C215
|
|
BOND C215 H15R C215 H15S C215 C216
|
|
BOND C216 H16R C216 H16S C216 H16T
|
|
! Chain #3
|
|
BOND O31 C31
|
|
BOND C31 C32
|
|
DOUBLE C31 O32
|
|
BOND C32 H2X C32 H2Y C32 C33
|
|
BOND C33 H3X C33 H3Y C33 C34
|
|
BOND C34 H4X C34 H4Y C34 C35
|
|
BOND C35 H5X C35 H5Y C35 C36
|
|
BOND C36 H6X C36 H6Y C36 C37
|
|
BOND C37 H7X C37 H7Y C37 C38
|
|
BOND C38 H8X C38 H8Y C38 C39
|
|
BOND C39 H9X C39 H9Y C39 C310
|
|
BOND C310 H10X C310 H10Y C310 C311
|
|
BOND C311 H11X C311 H11Y C311 C312
|
|
BOND C312 H12X C312 H12Y C312 C313
|
|
BOND C313 H13X C313 H13Y C313 C314
|
|
BOND C314 H14X C314 H14Y C314 C315
|
|
BOND C315 H15X C315 H15Y C315 C316
|
|
BOND C316 H16X C316 H16Y C316 H16Z
|
|
|
|
IMPR C21 O21 C22 O22 C31 O31 C32 O32
|
|
|
|
!IC table from IC generate, minimized geometry
|
|
IC C13 C12 C11 O12 1.5516 113.86 177.39 110.94 1.4329
|
|
IC OC3 C13 C12 C11 1.4279 111.62 -65.28 113.86 1.5470
|
|
IC OC3 C12 *C13 H13A 1.4279 111.62 121.64 109.30 1.1114
|
|
IC OC3 C12 *C13 H13B 1.4279 111.62 -120.05 108.33 1.1124
|
|
IC C12 C13 OC3 HO3 1.5516 111.62 -33.25 102.56 0.9680
|
|
IC C11 C13 *C12 OC2 1.5470 113.86 121.19 110.87 1.4235
|
|
IC OC2 C13 *C12 H12A 1.4235 110.87 118.76 108.06 1.1153
|
|
IC C13 C12 OC2 HO2 1.5516 110.87 -162.63 100.60 0.9696
|
|
IC O12 C12 *C11 H11A 1.4329 110.94 -119.23 108.49 1.1130
|
|
IC H11A C12 *C11 H11B 1.1130 108.49 -115.94 109.18 1.1161
|
|
IC C12 C11 O12 P 1.5470 110.94 93.63 120.04 1.5904
|
|
IC C11 O12 P O11 1.4329 120.04 -164.47 101.59 1.5892
|
|
IC O11 O12 *P O13 1.5892 101.59 -114.60 108.45 1.4755
|
|
IC O11 O12 *P O14 1.5892 101.59 115.63 108.70 1.4781
|
|
IC O12 P O11 C1 1.5904 101.59 -27.62 118.80 1.4303
|
|
IC P O11 C1 C2 1.5892 118.80 -158.81 110.93 1.5511
|
|
IC C2 O11 *C1 HA 1.5511 110.93 -121.63 110.24 1.1129
|
|
IC HA O11 *C1 HB 1.1129 110.24 -120.25 111.14 1.1186
|
|
IC O11 C1 C2 C3 1.4303 110.93 40.46 111.05 1.5560
|
|
IC C3 C1 *C2 O21 1.5560 111.05 119.58 109.27 1.4407
|
|
IC C3 C1 *C2 HS 1.5560 111.05 -118.08 109.07 1.1154
|
|
IC C1 C2 O21 C21 1.5511 109.27 68.77 114.61 1.3180
|
|
IC C2 O21 C21 C22 1.4407 114.61 -162.88 109.06 1.5280
|
|
IC C22 O21 *C21 O22 1.5280 109.06 179.13 126.56 1.2166
|
|
IC O21 C21 C22 C23 1.3180 109.06 53.17 112.18 1.5469
|
|
IC C23 C21 *C22 H2R 1.5469 112.18 -121.75 108.04 1.1082
|
|
IC H2R C21 *C22 H2S 1.1082 108.04 -117.37 107.14 1.1094
|
|
IC C1 C2 C3 O31 1.5511 111.05 170.57 112.26 1.4479
|
|
IC O31 C2 *C3 HX 1.4479 112.26 -118.84 106.67 1.1132
|
|
IC HX C2 *C3 HY 1.1132 106.67 -115.02 109.54 1.1151
|
|
IC C2 C3 O31 C31 1.5560 112.26 81.50 114.74 1.3253
|
|
IC C3 O31 C31 C32 1.4479 114.74 -173.33 108.08 1.5332
|
|
IC C32 O31 *C31 O32 1.5332 108.08 179.61 126.15 1.2144
|
|
IC O31 C31 C32 C33 1.3253 108.08 -177.04 113.81 1.5470
|
|
IC C33 C31 *C32 H2X 1.5470 113.81 120.66 106.88 1.1097
|
|
IC H2X C31 *C32 H2Y 1.1097 106.88 116.70 107.98 1.1088
|
|
IC C21 C22 C23 C24 1.5280 112.18 176.06 112.34 1.5342
|
|
IC C24 C22 *C23 H3R 1.5342 112.34 -121.17 110.08 1.1143
|
|
IC H3R C22 *C23 H3S 1.1143 110.08 -117.33 109.19 1.1136
|
|
IC C22 C23 C24 C25 1.5469 112.34 172.23 113.38 1.5396
|
|
IC C25 C23 *C24 H4R 1.5396 113.38 -121.91 109.32 1.1126
|
|
IC H4R C23 *C24 H4S 1.1126 109.32 -116.59 108.35 1.1133
|
|
IC C23 C24 C25 C26 1.5342 113.38 -110.46 113.02 1.5385
|
|
IC C26 C24 *C25 H5R 1.5385 113.02 -119.35 108.07 1.1142
|
|
IC H5R C24 *C25 H5S 1.1142 108.07 -116.98 110.21 1.1123
|
|
IC C24 C25 C26 C27 1.5396 113.02 71.03 113.93 1.5386
|
|
IC C27 C25 *C26 H6R 1.5386 113.93 -122.08 107.49 1.1113
|
|
IC H6R C25 *C26 H6S 1.1113 107.49 -115.96 109.74 1.1126
|
|
IC C25 C26 C27 C28 1.5385 113.93 -147.59 113.65 1.5384
|
|
IC C28 C26 *C27 H7R 1.5384 113.65 -122.39 108.56 1.1131
|
|
IC H7R C26 *C27 H7S 1.1131 108.56 -116.03 110.04 1.1090
|
|
IC C26 C27 C28 C29 1.5386 113.65 71.07 114.17 1.5413
|
|
IC C29 C27 *C28 H8R 1.5413 114.17 -122.30 108.62 1.1126
|
|
IC H8R C27 *C28 H8S 1.1126 108.62 -116.50 108.97 1.1126
|
|
IC C27 C28 C29 C210 1.5384 114.17 63.16 115.43 1.5418
|
|
IC C210 C28 *C29 H9R 1.5418 115.43 121.54 108.37 1.1128
|
|
IC H9R C28 *C29 H9S 1.1128 108.37 116.25 109.17 1.1117
|
|
IC C28 C29 C210 C211 1.5413 115.43 63.77 114.21 1.5383
|
|
IC C211 C29 *C21 H10R 5.7002 24.22 61.29 19.31 5.4148
|
|
IC H10R C29 *C21 H10S 5.4148 19.31 -45.05 6.15 4.1763
|
|
IC C29 C210 C211 C212 1.5418 114.21 -100.84 113.98 1.5369
|
|
IC C212 C210 *C21 H11R 5.2218 28.62 50.44 22.04 5.7557
|
|
IC H11R C210 *C21 H11S 5.7557 22.04 -37.21 14.50 6.7798
|
|
IC C210 C211 C212 C213 1.5383 113.98 -177.16 114.12 1.5399
|
|
IC C213 C211 *C21 H12R 6.2275 24.49 -10.79 18.11 4.1637
|
|
IC H12R C211 *C21 H12S 4.1637 18.11 -40.97 22.34 5.4886
|
|
IC C211 C212 C213 C214 1.5369 114.12 -62.39 113.99 1.5381
|
|
IC C214 C212 *C21 H13R 7.6683 7.46 34.04 19.37 6.2621
|
|
IC H13R C212 *C21 H13S 6.2621 19.37 -51.02 19.78 6.1349
|
|
IC C212 C213 C214 C215 1.5399 113.99 100.10 113.99 1.5357
|
|
IC C215 C213 *C21 H14R 8.5188 9.30 155.53 5.65 8.2786
|
|
IC H14R C213 *C21 H14S 8.2786 5.65 -74.03 12.62 7.7720
|
|
IC C213 C214 C215 C216 1.5381 113.99 -177.56 112.99 1.5303
|
|
IC C216 C214 *C21 H15R 9.9341 7.78 -54.23 13.51 8.6789
|
|
IC H15R C214 *C21 H15S 8.6789 13.51 47.42 15.44 8.1446
|
|
IC C214 C215 C216 H16R 1.5357 112.99 60.73 110.35 1.1114
|
|
IC H16R C215 *C21 H16S 10.0022 9.94 -71.95 4.09 10.5937
|
|
IC H16R C215 *C21 H16T 10.0022 9.94 70.49 6.25 10.4440
|
|
IC C31 C32 C33 C34 1.5332 113.81 -69.76 113.48 1.5379
|
|
IC C34 C32 *C33 H3X 1.5379 113.48 -120.04 107.81 1.1134
|
|
IC H3X C32 *C33 H3Y 1.1134 107.81 -116.77 110.11 1.1132
|
|
IC C32 C33 C34 C35 1.5470 113.48 -174.70 113.05 1.5388
|
|
IC C35 C33 *C34 H4X 1.5388 113.05 -119.75 108.33 1.1150
|
|
IC H4X C33 *C34 H4Y 1.1150 108.33 -117.08 109.89 1.1110
|
|
IC C33 C34 C35 C36 1.5379 113.05 78.95 113.54 1.5371
|
|
IC C36 C34 *C35 H5X 1.5371 113.54 -121.79 108.12 1.1132
|
|
IC H5X C34 *C35 H5Y 1.1132 108.12 -116.65 109.34 1.1131
|
|
IC C34 C35 C36 C37 1.5388 113.54 79.35 112.97 1.5380
|
|
IC C37 C35 *C36 H6X 1.5380 112.97 -122.73 108.56 1.1104
|
|
IC H6X C35 *C36 H6Y 1.1104 108.56 -116.99 109.20 1.1133
|
|
IC C35 C36 C37 C38 1.5371 112.97 -169.78 113.78 1.5391
|
|
IC C38 C36 *C37 H7X 1.5391 113.78 -121.49 108.40 1.1136
|
|
IC H7X C36 *C37 H7Y 1.1136 108.40 -116.03 109.71 1.1109
|
|
IC C36 C37 C38 C39 1.5380 113.78 63.43 114.72 1.5407
|
|
IC C39 C37 *C38 H8X 1.5407 114.72 -122.16 108.70 1.1128
|
|
IC H8X C37 *C38 H8Y 1.1128 108.70 -116.71 108.42 1.1134
|
|
IC C37 C38 C39 C310 1.5391 114.72 57.40 113.74 1.5377
|
|
IC C310 C38 *C39 H9X 1.5377 113.74 121.23 108.61 1.1128
|
|
IC H9X C38 *C39 H9Y 1.1128 108.61 116.24 109.15 1.1087
|
|
IC C38 C39 C310 C311 1.5407 113.74 177.22 114.38 1.5396
|
|
IC C311 C39 *C31 H10X 6.7302 21.15 -51.66 12.25 5.4275
|
|
IC H10X C39 *C31 H10Y 5.4275 12.25 -2.84 17.29 7.1341
|
|
IC C39 C310 C311 C312 1.5377 114.38 98.32 114.24 1.5401
|
|
IC C312 C310 *C31 H11X 5.7098 23.45 8.45 15.08 7.6585
|
|
IC H11X C310 *C31 H11Y 7.6585 15.08 -47.85 17.43 7.1025
|
|
IC C310 C311 C312 C313 1.5396 114.24 -72.50 116.35 1.5390
|
|
IC C313 C311 *C31 H12X 5.6215 22.21 -78.42 9.29 4.7736
|
|
IC H12X C311 *C31 H12Y 4.7736 9.29 19.65 18.78 6.2615
|
|
IC C311 C312 C313 C314 1.5401 116.35 -73.79 114.08 1.5401
|
|
IC C314 C312 *C31 H13X 7.0335 20.16 38.94 22.48 5.4367
|
|
IC H13X C312 *C31 H13Y 5.4367 22.48 -52.01 21.71 4.9428
|
|
IC C312 C313 C314 C315 1.5390 114.08 98.09 114.78 1.5367
|
|
IC C315 C313 *C31 H14X 8.0336 8.09 -74.65 14.63 7.0784
|
|
IC H14X C313 *C31 H14Y 7.0784 14.63 -65.72 8.61 7.5607
|
|
IC C313 C314 C315 C316 1.5401 114.78 70.46 113.76 1.5324
|
|
IC C316 C314 *C31 H15X 7.9760 18.37 14.50 5.89 9.0340
|
|
IC H15X C314 *C31 H15Y 9.0340 5.89 40.94 14.15 8.1542
|
|
IC C314 C315 C316 H16X 1.5367 113.76 178.55 110.62 1.1105
|
|
IC H16X C315 *C31 H16Y 8.9048 13.62 -43.76 15.54 8.1029
|
|
IC H16X C315 *C31 H16Z 8.9048 13.62 0.25 15.11 7.1178
|
|
|
|
RESI DSPC 0.00 ! 2,3 distearoyl-D-glycero-1-Phosphatidylcholine
|
|
!
|
|
! R1 - CH2
|
|
! | (angles and atom names from Sundaralingam)
|
|
! R2 - CH
|
|
! |
|
|
! CH2 - PO4 - CH2 - CH2 - N(CH3)3
|
|
!
|
|
! Polar Head and glycerol backbone
|
|
GROUP ! H15B
|
|
ATOM N NTL -0.60 ! |
|
|
ATOM C13 CTL5 -0.35 ! H15A-C15-H15C
|
|
ATOM H13A HL 0.25 ! |
|
|
ATOM H13B HL 0.25 ! H13B | H14A
|
|
ATOM H13C HL 0.25 ! | | |
|
|
ATOM C14 CTL5 -0.35 !H13A-C13----N----C14-H14B (+)
|
|
ATOM H14A HL 0.25 ! | | |
|
|
ATOM H14B HL 0.25 ! H13C | H14C
|
|
ATOM H14C HL 0.25 ! |
|
|
ATOM C15 CTL5 -0.35 ! |
|
|
ATOM H15A HL 0.25 ! | alpha6
|
|
ATOM H15B HL 0.25 ! |
|
|
ATOM H15C HL 0.25 ! |
|
|
ATOM C12 CTL2 -0.10 ! H12A--C12---H12B
|
|
ATOM H12A HL 0.25 ! |
|
|
ATOM H12B HL 0.25 ! |
|
|
GROUP ! alpha5
|
|
ATOM C11 CTL2 -0.08 ! |
|
|
ATOM H11A HAL2 0.09 ! H11A--C11---H11B
|
|
ATOM H11B HAL2 0.09 ! | alpha4
|
|
ATOM P PL 1.50 ! (-) O13 O12
|
|
ATOM O13 O2L -0.78 ! \ / alpha3
|
|
ATOM O14 O2L -0.78 ! P (+)
|
|
ATOM O11 OSLP -0.57 ! / \ alpha2
|
|
ATOM O12 OSLP -0.57 ! (-) O14 O11
|
|
ATOM C1 CTL2 -0.08 ! | alpha1
|
|
ATOM HA HAL2 0.09 ! HA---C1---HB
|
|
ATOM HB HAL2 0.09 ! | theta1
|
|
GROUP ! |
|
|
ATOM C2 CTL1 0.17 ! HS---C2- - - - - - -
|
|
ATOM HS HAL1 0.09 ! | beta1 |
|
|
ATOM O21 OSL -0.49 ! O22 O21 theta3
|
|
ATOM C21 CL 0.90 ! \\ / beta2 |
|
|
ATOM O22 OBL -0.63 ! C21
|
|
ATOM C22 CTL2 -0.22 ! | beta3 |
|
|
ATOM H2R HAL2 0.09 ! H2R---C22---H2S
|
|
ATOM H2S HAL2 0.09 ! | |
|
|
GROUP ! beta4
|
|
ATOM C3 CTL2 0.08 ! | |
|
|
ATOM HX HAL2 0.09 ! HX---C3---HY
|
|
ATOM HY HAL2 0.09 ! | | gamma1
|
|
ATOM O31 OSL -0.49 ! O32 O31
|
|
ATOM C31 CL 0.90 ! | \\ / gamma2
|
|
ATOM O32 OBL -0.63 ! C31
|
|
ATOM C32 CTL2 -0.22 ! | | gamma3
|
|
ATOM H2X HAL2 0.09 ! H2X---C32---H2Y
|
|
ATOM H2Y HAL2 0.09 ! | |
|
|
GROUP ! gamma4
|
|
ATOM C23 CTL2 -0.18 ! | |
|
|
ATOM H3R HAL2 0.09 ! H3R ---C23---H3S
|
|
ATOM H3S HAL2 0.09 ! | |
|
|
GROUP !
|
|
ATOM C24 CTL2 -0.18 ! |
|
|
ATOM H4R HAL2 0.09 ! H4R ---C24---H4S |
|
|
ATOM H4S HAL2 0.09 ! |
|
|
GROUP !
|
|
ATOM C25 CTL2 -0.18 ! | |
|
|
ATOM H5R HAL2 0.09 ! H5R ---C25---H5S
|
|
ATOM H5S HAL2 0.09 ! | |
|
|
GROUP !
|
|
ATOM C26 CTL2 -0.18 ! |
|
|
ATOM H6R HAL2 0.09 ! H6R ---C26---H6S |
|
|
ATOM H6S HAL2 0.09 ! |
|
|
GROUP !
|
|
ATOM C27 CTL2 -0.18 ! | |
|
|
ATOM H7R HAL2 0.09 ! H7R ---C27---H7S
|
|
ATOM H7S HAL2 0.09 ! | |
|
|
GROUP !
|
|
ATOM C28 CTL2 -0.18 ! |
|
|
ATOM H8R HAL2 0.09 ! H8R ---C28---H8S |
|
|
ATOM H8S HAL2 0.09 ! |
|
|
GROUP !
|
|
ATOM C29 CTL2 -0.18 ! | |
|
|
ATOM H9R HAL2 0.09 ! H9R ---C29---H9S
|
|
ATOM H9S HAL2 0.09 ! | |
|
|
GROUP !
|
|
ATOM C210 CTL2 -0.18 ! |
|
|
ATOM H10R HAL2 0.09 ! H10R---C210--H10S |
|
|
ATOM H10S HAL2 0.09 ! |
|
|
GROUP !
|
|
ATOM C211 CTL2 -0.18 ! | |
|
|
ATOM H11R HAL2 0.09 ! H11R---C211--H11S
|
|
ATOM H11S HAL2 0.09 ! | |
|
|
GROUP !
|
|
ATOM C212 CTL2 -0.18 ! |
|
|
ATOM H12R HAL2 0.09 ! H12R---C212--H12S |
|
|
ATOM H12S HAL2 0.09 ! |
|
|
GROUP !
|
|
ATOM C213 CTL2 -0.18 ! | |
|
|
ATOM H13R HAL2 0.09 ! H13R---C213--H13S
|
|
ATOM H13S HAL2 0.09 ! | |
|
|
GROUP !
|
|
ATOM C214 CTL2 -0.18 ! | |
|
|
ATOM H14R HAL2 0.09 ! H14R---C214--H14S
|
|
ATOM H14S HAL2 0.09 ! | |
|
|
GROUP !
|
|
ATOM C215 CTL2 -0.18 ! | |
|
|
ATOM H15R HAL2 0.09 ! H15R---C215--H15S
|
|
ATOM H15S HAL2 0.09 ! | |
|
|
GROUP !
|
|
ATOM C216 CTL2 -0.18 ! | |
|
|
ATOM H16R HAL2 0.09 ! H16R---C216--H16S
|
|
ATOM H16S HAL2 0.09 ! | |
|
|
GROUP !
|
|
ATOM C217 CTL2 -0.18 ! | |
|
|
ATOM H17R HAL2 0.09 ! H17R---C217--H17S
|
|
ATOM H17S HAL2 0.09 ! | |
|
|
GROUP !
|
|
ATOM C218 CTL3 -0.27 ! |
|
|
ATOM H18R HAL3 0.09 ! H18R---C218--H18S |
|
|
ATOM H18S HAL3 0.09 ! |
|
|
ATOM H18T HAL3 0.09 ! H18T |
|
|
GROUP !
|
|
ATOM C33 CTL2 -0.18 ! |
|
|
ATOM H3X HAL2 0.09 ! H3X ---C33---H3Y
|
|
ATOM H3Y HAL2 0.09 ! |
|
|
GROUP !
|
|
ATOM C34 CTL2 -0.18 ! |
|
|
ATOM H4X HAL2 0.09 ! H4X ---C34---H4Y
|
|
ATOM H4Y HAL2 0.09 ! |
|
|
GROUP !
|
|
ATOM C35 CTL2 -0.18 ! |
|
|
ATOM H5X HAL2 0.09 ! H5X ---C35---H5Y
|
|
ATOM H5Y HAL2 0.09 ! |
|
|
GROUP !
|
|
ATOM C36 CTL2 -0.18 ! |
|
|
ATOM H6X HAL2 0.09 ! H6X ---C36---H6Y
|
|
ATOM H6Y HAL2 0.09 ! |
|
|
GROUP !
|
|
ATOM C37 CTL2 -0.18 ! |
|
|
ATOM H7X HAL2 0.09 ! H7X ---C37---H7Y
|
|
ATOM H7Y HAL2 0.09 ! |
|
|
GROUP !
|
|
ATOM C38 CTL2 -0.18 ! |
|
|
ATOM H8X HAL2 0.09 ! H8X ---C38---H8Y
|
|
ATOM H8Y HAL2 0.09 ! |
|
|
GROUP !
|
|
ATOM C39 CTL2 -0.18 ! |
|
|
ATOM H9X HAL2 0.09 ! H9X ---C39---H9Y
|
|
ATOM H9Y HAL2 0.09 ! |
|
|
GROUP !
|
|
ATOM C310 CTL2 -0.18 ! |
|
|
ATOM H10X HAL2 0.09 ! H10X---C310--H10Y
|
|
ATOM H10Y HAL2 0.09 ! |
|
|
GROUP !
|
|
ATOM C311 CTL2 -0.18 ! |
|
|
ATOM H11X HAL2 0.09 ! H11X---C311--H11Y
|
|
ATOM H11Y HAL2 0.09 ! |
|
|
GROUP !
|
|
ATOM C312 CTL2 -0.18 ! |
|
|
ATOM H12X HAL2 0.09 ! H12X---C312--H12Y
|
|
ATOM H12Y HAL2 0.09 ! |
|
|
GROUP !
|
|
ATOM C313 CTL2 -0.18 ! |
|
|
ATOM H13X HAL2 0.09 ! H13X---C313--H13Y
|
|
ATOM H13Y HAL2 0.09 ! |
|
|
GROUP !
|
|
ATOM C314 CTL2 -0.18 ! |
|
|
ATOM H14X HAL2 0.09 ! H14X---C314--H14Y
|
|
ATOM H14Y HAL2 0.09 ! |
|
|
GROUP !
|
|
ATOM C315 CTL2 -0.18 ! |
|
|
ATOM H15X HAL2 0.09 ! H15X---C315--H15Y
|
|
ATOM H15Y HAL2 0.09 ! |
|
|
GROUP !
|
|
ATOM C316 CTL2 -0.18 ! |
|
|
ATOM H16X HAL2 0.09 ! H16X---C316--H16Y
|
|
ATOM H16Y HAL2 0.09 ! |
|
|
GROUP !
|
|
ATOM C317 CTL2 -0.18 ! |
|
|
ATOM H17X HAL2 0.09 ! H17X---C317--H17Y
|
|
ATOM H17Y HAL2 0.09 ! |
|
|
GROUP !
|
|
ATOM C318 CTL3 -0.27 ! |
|
|
ATOM H18X HAL3 0.09 ! H18X---C318--H18Y
|
|
ATOM H18Y HAL3 0.09 ! |
|
|
ATOM H18Z HAL3 0.09 ! H18Z
|
|
|
|
! Polar Head
|
|
BOND N C13 N C14 N C15
|
|
BOND C13 H13A C13 H13B C13 H13C
|
|
BOND C14 H14A C14 H14B C14 H14C
|
|
BOND C15 H15A C15 H15B C15 H15C
|
|
BOND N C12
|
|
BOND C12 H12A C12 H12B C12 C11
|
|
BOND C11 H11A C11 H11B C11 O12
|
|
BOND O12 P P O11 P O13 P O14
|
|
! Glycerol Backbone
|
|
BOND C1 HA C1 HB C1 C2 C1 O11
|
|
BOND C2 HS C2 C3 C2 O21
|
|
BOND C3 HX C3 HY C3 O31
|
|
! Chain #2
|
|
BOND O21 C21
|
|
BOND C21 C22
|
|
DOUBLE C21 O22
|
|
BOND C22 H2R C22 H2S C22 C23
|
|
BOND C23 H3R C23 H3S C23 C24
|
|
BOND C24 H4R C24 H4S C24 C25
|
|
BOND C25 H5R C25 H5S C25 C26
|
|
BOND C26 H6R C26 H6S C26 C27
|
|
BOND C27 H7R C27 H7S C27 C28
|
|
BOND C28 H8R C28 H8S C28 C29
|
|
BOND C29 H9R C29 H9S C29 C210
|
|
BOND C210 H10R C210 H10S C210 C211
|
|
BOND C211 H11R C211 H11S C211 C212
|
|
BOND C212 H12R C212 H12S C212 C213
|
|
BOND C213 H13R C213 H13S C213 C214
|
|
BOND C214 H14R C214 H14S C214 C215
|
|
BOND C215 H15R C215 H15S C215 C216
|
|
BOND C216 H16R C216 H16S C216 C217
|
|
BOND C217 H17R C217 H17S C217 C218
|
|
BOND C218 H18R C218 H18S C218 H18T
|
|
! Chain #3
|
|
BOND O31 C31
|
|
BOND C31 C32
|
|
DOUBLE C31 O32
|
|
BOND C32 H2X C32 H2Y C32 C33
|
|
BOND C33 H3X C33 H3Y C33 C34
|
|
BOND C34 H4X C34 H4Y C34 C35
|
|
BOND C35 H5X C35 H5Y C35 C36
|
|
BOND C36 H6X C36 H6Y C36 C37
|
|
BOND C37 H7X C37 H7Y C37 C38
|
|
BOND C38 H8X C38 H8Y C38 C39
|
|
BOND C39 H9X C39 H9Y C39 C310
|
|
BOND C310 H10X C310 H10Y C310 C311
|
|
BOND C311 H11X C311 H11Y C311 C312
|
|
BOND C312 H12X C312 H12Y C312 C313
|
|
BOND C313 H13X C313 H13Y C313 C314
|
|
BOND C314 H14X C314 H14Y C314 C315
|
|
BOND C315 H15X C315 H15Y C315 C316
|
|
BOND C316 H16X C316 H16Y C316 C317
|
|
BOND C317 H17X C317 H17Y C317 C318
|
|
BOND C318 H18X C318 H18Y C318 H18Z
|
|
|
|
IMPR C21 O21 C22 O22 C31 O31 C32 O32
|
|
|
|
!IC table from IC generate, minimized geometry
|
|
IC C13 N C12 C11 1.4955 110.70 -56.80 116.85 1.5412
|
|
IC C13 C12 *N C14 1.4955 110.70 -122.78 109.57 1.4976
|
|
IC C13 C12 *N C15 1.4955 110.70 119.79 108.07 1.5033
|
|
IC C12 N C13 H13A 1.5226 110.70 58.81 109.31 1.0869
|
|
IC H13A N *C13 H13B 1.0869 109.31 -118.98 111.34 1.0812
|
|
IC H13A N *C13 H13C 1.0869 109.31 118.94 111.15 1.0812
|
|
IC C12 N C14 H14A 1.5226 109.57 61.55 111.51 1.0812
|
|
IC H14A N *C14 H14B 1.0812 111.51 -119.73 109.64 1.0879
|
|
IC H14A N *C14 H14C 1.0812 111.51 121.59 110.93 1.0818
|
|
IC C12 N C15 H15A 1.5226 108.07 -179.78 113.90 1.0739
|
|
IC H15A N *C15 H15B 1.0739 113.90 -123.64 110.27 1.0942
|
|
IC H15A N *C15 H15C 1.0739 113.90 123.94 111.08 1.0953
|
|
IC C11 N *C12 H12A 1.5412 116.85 -117.44 108.15 1.0975
|
|
IC H12A N *C12 H12B 1.0975 108.15 -116.18 111.87 1.0788
|
|
IC N C12 C11 O12 1.5226 116.85 -127.15 108.28 1.4233
|
|
IC O12 C12 *C11 H11A 1.4233 108.28 -118.23 109.14 1.1127
|
|
IC H11A C12 *C11 H11B 1.1127 109.14 -118.67 113.18 1.1138
|
|
IC C12 C11 O12 P 1.5412 108.28 68.39 118.29 1.5879
|
|
IC C11 O12 P O11 1.4233 118.29 167.38 103.42 1.5759
|
|
IC O11 O12 *P O13 1.5759 103.42 -118.26 108.05 1.4788
|
|
IC O11 O12 *P O14 1.5759 103.42 116.47 106.46 1.4811
|
|
IC O12 P O11 C1 1.5879 103.42 52.34 120.65 1.4314
|
|
IC P O11 C1 C2 1.5759 120.65 108.46 110.89 1.5522
|
|
IC C2 O11 *C1 HA 1.5522 110.89 -124.25 114.00 1.1163
|
|
IC HA O11 *C1 HB 1.1163 114.00 -118.44 107.67 1.1130
|
|
IC O11 C1 C2 C3 1.4314 110.89 35.51 110.44 1.5598
|
|
IC C3 C1 *C2 O21 1.5598 110.44 120.20 109.63 1.4412
|
|
IC C3 C1 *C2 HS 1.5598 110.44 -117.26 109.38 1.1161
|
|
IC C1 C2 O21 C21 1.5522 109.63 73.45 114.76 1.3198
|
|
IC C2 O21 C21 C22 1.4412 114.76 -174.95 108.98 1.5271
|
|
IC C22 O21 *C21 O22 1.5271 108.98 -179.21 126.54 1.2165
|
|
IC O21 C21 C22 C23 1.3198 108.98 69.17 112.12 1.5454
|
|
IC C23 C21 *C22 H2R 1.5454 112.12 -120.86 107.49 1.1097
|
|
IC H2R C21 *C22 H2S 1.1097 107.49 -117.26 107.96 1.1085
|
|
IC C1 C2 C3 O31 1.5522 110.44 158.49 113.28 1.4449
|
|
IC O31 C2 *C3 HX 1.4449 113.28 -118.50 106.51 1.1127
|
|
IC HX C2 *C3 HY 1.1127 106.51 -115.10 109.35 1.1145
|
|
IC C2 C3 O31 C31 1.5598 113.28 76.61 115.36 1.3217
|
|
IC C3 O31 C31 C32 1.4449 115.36 -172.28 108.03 1.5292
|
|
IC C32 O31 *C31 O32 1.5292 108.03 178.61 126.37 1.2165
|
|
IC O31 C31 C32 C33 1.3217 108.03 -171.00 113.43 1.5450
|
|
IC C33 C31 *C32 H2X 1.5450 113.43 122.58 108.40 1.1090
|
|
IC H2X C31 *C32 H2Y 1.1090 108.40 116.71 106.78 1.1104
|
|
IC C21 C22 C23 C24 1.5271 112.12 69.99 112.82 1.5359
|
|
IC C24 C22 *C23 H3R 1.5359 112.82 119.77 107.99 1.1130
|
|
IC H3R C22 *C23 H3S 1.1130 107.99 116.99 110.26 1.1137
|
|
IC C22 C23 C24 C25 1.5454 112.82 -176.22 114.43 1.5405
|
|
IC C25 C23 *C24 H4R 1.5405 114.43 -122.37 109.02 1.1132
|
|
IC H4R C23 *C24 H4S 1.1132 109.02 -116.84 108.99 1.1144
|
|
IC C23 C24 C25 C26 1.5359 114.43 -62.74 114.59 1.5386
|
|
IC C26 C24 *C25 H5R 1.5386 114.59 -119.80 107.07 1.1148
|
|
IC H5R C24 *C25 H5S 1.1148 107.07 -116.11 110.00 1.1120
|
|
IC C24 C25 C26 C27 1.5405 114.59 95.68 113.38 1.5385
|
|
IC C27 C25 *C26 H6R 1.5385 113.38 -124.77 109.24 1.1094
|
|
IC H6R C25 *C26 H6S 1.1094 109.24 -116.24 108.54 1.1145
|
|
IC C25 C26 C27 C28 1.5386 113.38 -174.63 114.01 1.5386
|
|
IC C28 C26 *C27 H7R 1.5386 114.01 -120.04 107.07 1.1147
|
|
IC H7R C26 *C27 H7S 1.1147 107.07 -116.29 110.97 1.1103
|
|
IC C26 C27 C28 C29 1.5385 114.01 96.11 114.10 1.5403
|
|
IC C29 C27 *C28 H8R 1.5403 114.10 -125.01 110.20 1.1112
|
|
IC H8R C27 *C28 H8S 1.1112 110.20 -116.63 107.50 1.1156
|
|
IC C27 C28 C29 C210 1.5386 114.10 -70.59 114.34 1.5367
|
|
IC C210 C28 *C29 H9R 1.5367 114.34 123.15 108.85 1.1111
|
|
IC H9R C28 *C29 H9S 1.1111 108.85 116.35 108.32 1.1138
|
|
IC C28 C29 C210 C211 1.5403 114.34 -176.59 113.89 1.5391
|
|
IC C211 C29 *C21 H10R 7.1231 20.94 42.49 14.87 5.5936
|
|
IC H10R C29 *C21 H10S 5.5936 14.87 10.84 17.04 7.3386
|
|
IC C29 C210 C211 C212 1.5367 113.89 -98.43 114.36 1.5411
|
|
IC C212 C210 *C21 H11R 6.2296 22.93 34.20 15.26 7.6660
|
|
IC H11R C210 *C21 H11S 7.6660 15.26 -53.30 13.69 7.9695
|
|
IC C210 C211 C212 C213 1.5391 114.36 67.22 115.66 1.5396
|
|
IC C213 C211 *C21 H12R 5.7976 20.12 51.93 17.64 6.9765
|
|
IC H12R C211 *C21 H12S 6.9765 17.64 28.99 12.82 5.4620
|
|
IC C211 C212 C213 C214 1.5411 115.66 59.27 115.02 1.5394
|
|
IC C214 C212 *C21 H13R 7.1149 21.13 35.81 19.89 5.4204
|
|
IC H13R C212 *C21 H13S 5.4204 19.89 -60.20 19.14 5.1386
|
|
IC C212 C213 C214 C215 1.5396 115.02 55.26 113.95 1.5372
|
|
IC C215 C213 *C21 H14R 8.2302 7.12 -58.84 15.96 7.0385
|
|
IC H14R C213 *C21 H14S 7.0385 15.96 -56.69 10.60 7.5967
|
|
IC C213 C214 C215 C216 1.5394 113.95 168.57 113.50 1.5392
|
|
IC C216 C214 *C21 H15R 9.4760 7.13 34.44 15.27 7.9557
|
|
IC H15R C214 *C21 H15S 7.9557 15.27 48.78 11.46 8.6265
|
|
IC C214 C215 C216 C217 1.5372 113.50 58.84 114.80 1.5388
|
|
IC C217 C215 *C21 H16R 10.1942 10.61 97.74 4.71 10.2620
|
|
IC H16R C215 *C21 H16S 10.2620 4.71 -36.58 12.30 9.3186
|
|
IC C215 C216 C217 C218 1.5392 114.80 58.51 114.57 1.5326
|
|
IC C218 C216 *C21 H17R 10.7326 12.86 60.03 7.85 11.1201
|
|
IC H17R C216 *C21 H17S 11.1201 7.85 -11.50 13.03 9.6379
|
|
IC C216 C217 C218 H18R 1.5388 114.57 176.51 110.53 1.1110
|
|
IC H18R C217 *C21 H18S 11.4218 9.61 -56.04 9.75 11.3848
|
|
IC H18R C217 *C21 H18T 11.4218 9.61 -27.02 12.39 9.9809
|
|
IC C31 C32 C33 C34 1.5292 113.43 -170.28 111.21 1.5332
|
|
IC C34 C32 *C33 H3X 1.5332 111.21 120.10 110.03 1.1147
|
|
IC H3X C32 *C33 H3Y 1.1147 110.03 118.23 109.81 1.1132
|
|
IC C32 C33 C34 C35 1.5450 111.21 -176.05 113.54 1.5351
|
|
IC C35 C33 *C34 H4X 1.5351 113.54 -121.74 108.36 1.1123
|
|
IC H4X C33 *C34 H4Y 1.1123 108.36 -116.85 109.27 1.1133
|
|
IC C33 C34 C35 C36 1.5332 113.54 -173.08 112.41 1.5369
|
|
IC C36 C34 *C35 H5X 1.5369 112.41 -120.59 108.12 1.1137
|
|
IC H5X C34 *C35 H5Y 1.1137 108.12 -117.34 110.07 1.1123
|
|
IC C34 C35 C36 C37 1.5351 112.41 79.92 112.93 1.5377
|
|
IC C37 C35 *C36 H6X 1.5377 112.93 -122.78 108.85 1.1112
|
|
IC H6X C35 *C36 H6Y 1.1112 108.85 -117.00 109.19 1.1136
|
|
IC C35 C36 C37 C38 1.5369 112.93 -171.43 113.51 1.5370
|
|
IC C38 C36 *C37 H7X 1.5370 113.51 123.17 110.47 1.1090
|
|
IC H7X C36 *C37 H7Y 1.1090 110.47 116.35 107.70 1.1141
|
|
IC C36 C37 C38 C39 1.5377 113.51 74.76 115.02 1.5420
|
|
IC C39 C37 *C38 H8X 1.5420 115.02 -122.14 108.20 1.1135
|
|
IC H8X C37 *C38 H8Y 1.1135 108.20 -116.32 108.91 1.1135
|
|
IC C37 C38 C39 C310 1.5370 115.02 72.40 114.50 1.5419
|
|
IC C310 C38 *C39 H9X 1.5419 114.50 118.03 106.48 1.1158
|
|
IC H9X C38 *C39 H9Y 1.1158 106.48 115.69 110.84 1.1079
|
|
IC C38 C39 C310 C311 1.5420 114.50 -99.06 115.90 1.5416
|
|
IC C311 C39 *C31 H10X 6.8537 16.35 -47.51 15.02 8.2809
|
|
IC H10X C39 *C31 H10Y 8.2809 15.02 45.06 13.76 8.9732
|
|
IC C39 C310 C311 C312 1.5419 115.90 -66.87 114.14 1.5385
|
|
IC C312 C310 *C31 H11X 6.9998 17.92 -66.08 14.32 7.0432
|
|
IC H11X C310 *C31 H11Y 7.0432 14.32 9.50 2.06 5.9099
|
|
IC C310 C311 C312 C313 1.5416 114.14 108.65 113.68 1.5372
|
|
IC C313 C311 *C31 H12X 6.1447 21.99 -11.70 13.99 8.0543
|
|
IC H12X C311 *C31 H12Y 8.0543 13.99 -38.85 17.95 7.0221
|
|
IC C311 C312 C313 C314 1.5385 113.68 -177.98 113.55 1.5390
|
|
IC C314 C312 *C31 H13X 6.8448 21.39 56.07 17.96 6.2856
|
|
IC H13X C312 *C31 H13Y 6.2856 17.96 -47.40 9.31 5.0804
|
|
IC C312 C313 C314 C315 1.5372 113.55 98.22 114.39 1.5413
|
|
IC C315 C313 *C31 H14X 7.9680 15.09 -29.43 20.13 6.2085
|
|
IC H14X C313 *C31 H14Y 6.2085 20.13 -34.32 15.21 7.4001
|
|
IC C313 C314 C315 C316 1.5390 114.39 -61.32 115.57 1.5384
|
|
IC C316 C314 *C31 H15X 9.0929 9.58 -86.80 10.31 8.5276
|
|
IC H15X C314 *C31 H15Y 8.5276 10.31 43.88 15.99 7.6401
|
|
IC C314 C315 C316 C317 1.5413 115.57 -64.76 113.97 1.5352
|
|
IC C317 C315 *C31 H16X 9.9401 10.70 -53.64 13.82 8.7951
|
|
IC H16X C315 *C31 H16Y 8.7951 13.82 -34.11 6.99 9.8471
|
|
IC C315 C316 C317 C318 1.5384 113.97 179.24 112.97 1.5312
|
|
IC C318 C316 *C31 H17X 11.1416 8.71 70.01 10.20 10.4005
|
|
IC H17X C316 *C31 H17Y 10.4005 10.20 -40.43 13.37 9.3984
|
|
IC C316 C317 C318 H18X 1.5352 112.97 -179.62 110.67 1.1109
|
|
IC H18X C317 *C31 H18Y 11.8049 6.04 -45.75 10.81 10.8979
|
|
IC H18X C317 *C31 H18Z 11.8049 6.04 -92.16 6.14 11.7909
|
|
|
|
RESI DSPE 0.00 ! 2,3-distearoyl-D-glycero-1-Phosphatidylethanolamine
|
|
!
|
|
! R1 - CH2
|
|
! | (angles and atom names from Sundaralingam)
|
|
! R2 - CH
|
|
! |
|
|
! CH2 - PO4 - CH2 - CH2 - NH3
|
|
!
|
|
! Polar Head and glycerol backbone
|
|
GROUP !
|
|
ATOM N NH3L -0.30 ! HN2
|
|
ATOM HN1 HCL 0.33 ! |
|
|
ATOM HN2 HCL 0.33 ! (+) HN1---N---HN3
|
|
ATOM HN3 HCL 0.33 ! |
|
|
ATOM C12 CTL2 0.13 ! |
|
|
ATOM H12A HAL2 0.09 ! H12A--C12---H12B
|
|
ATOM H12B HAL2 0.09 ! |
|
|
GROUP ! | alpha5
|
|
ATOM C11 CTL2 -0.08 ! |
|
|
ATOM H11A HAL2 0.09 ! H11A--C11---H11B
|
|
ATOM H11B HAL2 0.09 ! | alpha4
|
|
ATOM P PL 1.50 ! (-) O13 O12
|
|
ATOM O13 O2L -0.78 ! \ / alpha3
|
|
ATOM O14 O2L -0.78 ! P (+)
|
|
ATOM O11 OSLP -0.57 ! / \ alpha2
|
|
ATOM O12 OSLP -0.57 ! (-) O14 O11
|
|
ATOM C1 CTL2 -0.08 ! | alpha1
|
|
ATOM HA HAL2 0.09 ! HA---C1---HB
|
|
ATOM HB HAL2 0.09 ! | theta1
|
|
GROUP ! |
|
|
ATOM C2 CTL1 0.17 ! HS---C2- - - - - - -
|
|
ATOM HS HAL1 0.09 ! | beta1 |
|
|
ATOM O21 OSL -0.49 ! O22 O21 theta3
|
|
ATOM C21 CL 0.90 ! \\ / beta2 |
|
|
ATOM O22 OBL -0.63 ! C21
|
|
ATOM C22 CTL2 -0.22 ! | beta3 |
|
|
ATOM H2R HAL2 0.09 ! H2R---C22---H2S
|
|
ATOM H2S HAL2 0.09 ! | |
|
|
GROUP ! beta4
|
|
ATOM C3 CTL2 0.08 ! | |
|
|
ATOM HX HAL2 0.09 ! HX---C3---HY
|
|
ATOM HY HAL2 0.09 ! | | gamma1
|
|
ATOM O31 OSL -0.49 ! O32 O31
|
|
ATOM C31 CL 0.90 ! | \\ / gamma2
|
|
ATOM O32 OBL -0.63 ! C31
|
|
ATOM C32 CTL2 -0.22 ! | | gamma3
|
|
ATOM H2X HAL2 0.09 ! H2X---C32---H2Y
|
|
ATOM H2Y HAL2 0.09 ! | |
|
|
GROUP ! gamma4
|
|
ATOM C23 CTL2 -0.18 ! | |
|
|
ATOM H3R HAL2 0.09 ! H3R ---C23---H3S
|
|
ATOM H3S HAL2 0.09 ! | |
|
|
GROUP !
|
|
ATOM C24 CTL2 -0.18 ! |
|
|
ATOM H4R HAL2 0.09 ! H4R ---C24---H4S |
|
|
ATOM H4S HAL2 0.09 ! |
|
|
GROUP !
|
|
ATOM C25 CTL2 -0.18 ! | |
|
|
ATOM H5R HAL2 0.09 ! H5R ---C25---H5S
|
|
ATOM H5S HAL2 0.09 ! | |
|
|
GROUP !
|
|
ATOM C26 CTL2 -0.18 ! |
|
|
ATOM H6R HAL2 0.09 ! H6R ---C26---H6S |
|
|
ATOM H6S HAL2 0.09 ! |
|
|
GROUP !
|
|
ATOM C27 CTL2 -0.18 ! | |
|
|
ATOM H7R HAL2 0.09 ! H7R ---C27---H7S
|
|
ATOM H7S HAL2 0.09 ! | |
|
|
GROUP !
|
|
ATOM C28 CTL2 -0.18 ! |
|
|
ATOM H8R HAL2 0.09 ! H8R ---C28---H8S |
|
|
ATOM H8S HAL2 0.09 ! |
|
|
GROUP !
|
|
ATOM C29 CTL2 -0.18 ! | |
|
|
ATOM H9R HAL2 0.09 ! H9R ---C29---H9S
|
|
ATOM H9S HAL2 0.09 ! | |
|
|
GROUP !
|
|
ATOM C210 CTL2 -0.18 ! |
|
|
ATOM H10R HAL2 0.09 ! H10R---C210--H10S |
|
|
ATOM H10S HAL2 0.09 ! |
|
|
GROUP !
|
|
ATOM C211 CTL2 -0.18 ! | |
|
|
ATOM H11R HAL2 0.09 ! H11R---C211--H11S
|
|
ATOM H11S HAL2 0.09 ! | |
|
|
GROUP !
|
|
ATOM C212 CTL2 -0.18 ! |
|
|
ATOM H12R HAL2 0.09 ! H12R---C212--H12S |
|
|
ATOM H12S HAL2 0.09 ! |
|
|
GROUP !
|
|
ATOM C213 CTL2 -0.18 ! | |
|
|
ATOM H13R HAL2 0.09 ! H13R---C213--H13S
|
|
ATOM H13S HAL2 0.09 ! | |
|
|
GROUP !
|
|
ATOM C214 CTL2 -0.18 ! | |
|
|
ATOM H14R HAL2 0.09 ! H14R---C214--H14S
|
|
ATOM H14S HAL2 0.09 ! | |
|
|
GROUP !
|
|
ATOM C215 CTL2 -0.18 ! | |
|
|
ATOM H15R HAL2 0.09 ! H15R---C215--H15S
|
|
ATOM H15S HAL2 0.09 ! | |
|
|
GROUP !
|
|
ATOM C216 CTL2 -0.18 ! | |
|
|
ATOM H16R HAL2 0.09 ! H16R---C216--H16S
|
|
ATOM H16S HAL2 0.09 ! | |
|
|
GROUP !
|
|
ATOM C217 CTL2 -0.18 ! | |
|
|
ATOM H17R HAL2 0.09 ! H17R---C217--H17S
|
|
ATOM H17S HAL2 0.09 ! | |
|
|
GROUP !
|
|
ATOM C218 CTL3 -0.27 ! |
|
|
ATOM H18R HAL3 0.09 ! H18R---C218--H18S |
|
|
ATOM H18S HAL3 0.09 ! |
|
|
ATOM H18T HAL3 0.09 ! H18T |
|
|
GROUP !
|
|
ATOM C33 CTL2 -0.18 ! |
|
|
ATOM H3X HAL2 0.09 ! H3X ---C33---H3Y
|
|
ATOM H3Y HAL2 0.09 ! |
|
|
GROUP !
|
|
ATOM C34 CTL2 -0.18 ! |
|
|
ATOM H4X HAL2 0.09 ! H4X ---C34---H4Y
|
|
ATOM H4Y HAL2 0.09 ! |
|
|
GROUP !
|
|
ATOM C35 CTL2 -0.18 ! |
|
|
ATOM H5X HAL2 0.09 ! H5X ---C35---H5Y
|
|
ATOM H5Y HAL2 0.09 ! |
|
|
GROUP !
|
|
ATOM C36 CTL2 -0.18 ! |
|
|
ATOM H6X HAL2 0.09 ! H6X ---C36---H6Y
|
|
ATOM H6Y HAL2 0.09 ! |
|
|
GROUP !
|
|
ATOM C37 CTL2 -0.18 ! |
|
|
ATOM H7X HAL2 0.09 ! H7X ---C37---H7Y
|
|
ATOM H7Y HAL2 0.09 ! |
|
|
GROUP !
|
|
ATOM C38 CTL2 -0.18 ! |
|
|
ATOM H8X HAL2 0.09 ! H8X ---C38---H8Y
|
|
ATOM H8Y HAL2 0.09 ! |
|
|
GROUP !
|
|
ATOM C39 CTL2 -0.18 ! |
|
|
ATOM H9X HAL2 0.09 ! H9X ---C39---H9Y
|
|
ATOM H9Y HAL2 0.09 ! |
|
|
GROUP !
|
|
ATOM C310 CTL2 -0.18 ! |
|
|
ATOM H10X HAL2 0.09 ! H10X---C310--H10Y
|
|
ATOM H10Y HAL2 0.09 ! |
|
|
GROUP !
|
|
ATOM C311 CTL2 -0.18 ! |
|
|
ATOM H11X HAL2 0.09 ! H11X---C311--H11Y
|
|
ATOM H11Y HAL2 0.09 ! |
|
|
GROUP !
|
|
ATOM C312 CTL2 -0.18 ! |
|
|
ATOM H12X HAL2 0.09 ! H12X---C312--H12Y
|
|
ATOM H12Y HAL2 0.09 ! |
|
|
GROUP !
|
|
ATOM C313 CTL2 -0.18 ! |
|
|
ATOM H13X HAL2 0.09 ! H13X---C313--H13Y
|
|
ATOM H13Y HAL2 0.09 ! |
|
|
GROUP !
|
|
ATOM C314 CTL2 -0.18 ! |
|
|
ATOM H14X HAL2 0.09 ! H14X---C314--H14Y
|
|
ATOM H14Y HAL2 0.09 ! |
|
|
GROUP !
|
|
ATOM C315 CTL2 -0.18 ! |
|
|
ATOM H15X HAL2 0.09 ! H15X---C315--H15Y
|
|
ATOM H15Y HAL2 0.09 ! |
|
|
GROUP !
|
|
ATOM C316 CTL2 -0.18 ! |
|
|
ATOM H16X HAL2 0.09 ! H16X---C316--H16Y
|
|
ATOM H16Y HAL2 0.09 ! |
|
|
GROUP !
|
|
ATOM C317 CTL2 -0.18 ! |
|
|
ATOM H17X HAL2 0.09 ! H17X---C317--H17Y
|
|
ATOM H17Y HAL2 0.09 ! |
|
|
GROUP !
|
|
ATOM C318 CTL3 -0.27 ! |
|
|
ATOM H18X HAL3 0.09 ! H18X---C318--H18Y
|
|
ATOM H18Y HAL3 0.09 ! |
|
|
ATOM H18Z HAL3 0.09 ! H18Z
|
|
|
|
! Polar Head
|
|
BOND N HN1 N HN2 N HN3 N C12
|
|
BOND C12 H12A C12 H12B C12 C11
|
|
BOND C11 H11A C11 H11B C11 O12
|
|
BOND O12 P P O11 P O13 P O14
|
|
! Glycerol Backbone
|
|
BOND C1 HA C1 HB C1 C2 C1 O11
|
|
BOND C2 HS C2 C3 C2 O21
|
|
BOND C3 HX C3 HY C3 O31
|
|
! Chain #2
|
|
BOND O21 C21
|
|
BOND C21 C22
|
|
DOUBLE C21 O22
|
|
BOND C22 H2R C22 H2S C22 C23
|
|
BOND C23 H3R C23 H3S C23 C24
|
|
BOND C24 H4R C24 H4S C24 C25
|
|
BOND C25 H5R C25 H5S C25 C26
|
|
BOND C26 H6R C26 H6S C26 C27
|
|
BOND C27 H7R C27 H7S C27 C28
|
|
BOND C28 H8R C28 H8S C28 C29
|
|
BOND C29 H9R C29 H9S C29 C210
|
|
BOND C210 H10R C210 H10S C210 C211
|
|
BOND C211 H11R C211 H11S C211 C212
|
|
BOND C212 H12R C212 H12S C212 C213
|
|
BOND C213 H13R C213 H13S C213 C214
|
|
BOND C214 H14R C214 H14S C214 C215
|
|
BOND C215 H15R C215 H15S C215 C216
|
|
BOND C216 H16R C216 H16S C216 C217
|
|
BOND C217 H17R C217 H17S C217 C218
|
|
BOND C218 H18R C218 H18S C218 H18T
|
|
! Chain #3
|
|
BOND O31 C31
|
|
BOND C31 C32
|
|
DOUBLE C31 O32
|
|
BOND C32 H2X C32 H2Y C32 C33
|
|
BOND C33 H3X C33 H3Y C33 C34
|
|
BOND C34 H4X C34 H4Y C34 C35
|
|
BOND C35 H5X C35 H5Y C35 C36
|
|
BOND C36 H6X C36 H6Y C36 C37
|
|
BOND C37 H7X C37 H7Y C37 C38
|
|
BOND C38 H8X C38 H8Y C38 C39
|
|
BOND C39 H9X C39 H9Y C39 C310
|
|
BOND C310 H10X C310 H10Y C310 C311
|
|
BOND C311 H11X C311 H11Y C311 C312
|
|
BOND C312 H12X C312 H12Y C312 C313
|
|
BOND C313 H13X C313 H13Y C313 C314
|
|
BOND C314 H14X C314 H14Y C314 C315
|
|
BOND C315 H15X C315 H15Y C315 C316
|
|
BOND C316 H16X C316 H16Y C316 C317
|
|
BOND C317 H17X C317 H17Y C317 C318
|
|
BOND C318 H18X C318 H18Y C318 H18Z
|
|
|
|
IMPR C21 O21 C22 O22 C31 O31 C32 O32
|
|
|
|
!IC table from IC generate, minimized geometry
|
|
IC N C12 C11 O12 1.5054 110.81 -64.44 110.62 1.4250
|
|
IC HN1 C12 *N HN2 1.0639 106.37 113.30 110.46 1.0532
|
|
IC HN1 C12 *N HN3 1.0639 106.37 -119.69 114.82 1.0325
|
|
IC HN1 N C12 C11 1.0639 106.37 7.83 110.81 1.5396
|
|
IC C11 N *C12 H12A 1.5396 110.81 122.06 108.20 1.1072
|
|
IC H12A N *C12 H12B 1.1072 108.20 118.24 107.69 1.1119
|
|
IC O12 C12 *C11 H11A 1.4250 110.62 -117.83 107.89 1.1149
|
|
IC H11A C12 *C11 H11B 1.1149 107.89 -116.49 111.07 1.1174
|
|
IC C12 C11 O12 P 1.5396 110.62 99.60 122.72 1.5835
|
|
IC C11 O12 P O11 1.4250 122.72 -154.10 101.81 1.5812
|
|
IC O11 O12 *P O13 1.5812 101.81 -118.50 109.49 1.4707
|
|
IC O11 O12 *P O14 1.5812 101.81 113.02 104.96 1.4818
|
|
IC O12 P O11 C1 1.5835 101.81 -19.40 121.73 1.4292
|
|
IC P O11 C1 C2 1.5812 121.73 92.19 111.43 1.5499
|
|
IC C2 O11 *C1 HA 1.5499 111.43 -124.00 112.69 1.1159
|
|
IC HA O11 *C1 HB 1.1159 112.69 -117.54 108.40 1.1129
|
|
IC O11 C1 C2 C3 1.4292 111.43 52.07 110.92 1.5571
|
|
IC C3 C1 *C2 O21 1.5571 110.92 120.79 107.73 1.4415
|
|
IC C3 C1 *C2 HS 1.5571 110.92 -116.43 107.80 1.1144
|
|
IC C1 C2 O21 C21 1.5499 107.73 97.93 114.67 1.3257
|
|
IC C2 O21 C21 C22 1.4415 114.67 -161.60 110.82 1.5355
|
|
IC C22 O21 *C21 O22 1.5355 110.82 178.51 125.51 1.2182
|
|
IC O21 C21 C22 C23 1.3257 110.82 2.52 115.63 1.5494
|
|
IC C23 C21 *C22 H2R 1.5494 115.63 -123.54 107.99 1.1083
|
|
IC H2R C21 *C22 H2S 1.1083 107.99 -115.52 106.07 1.1104
|
|
IC C1 C2 C3 O31 1.5499 110.92 -179.89 113.29 1.4461
|
|
IC O31 C2 *C3 HX 1.4461 113.29 -119.86 107.00 1.1130
|
|
IC HX C2 *C3 HY 1.1130 107.00 -115.09 109.03 1.1146
|
|
IC C2 C3 O31 C31 1.5571 113.29 78.32 116.32 1.3191
|
|
IC C3 O31 C31 C32 1.4461 116.32 178.69 109.23 1.5253
|
|
IC C32 O31 *C31 O32 1.5253 109.23 -179.86 126.12 1.2226
|
|
IC O31 C31 C32 C33 1.3191 109.23 -176.72 112.67 1.5444
|
|
IC C33 C31 *C32 H2X 1.5444 112.67 120.67 108.11 1.1095
|
|
IC H2X C31 *C32 H2Y 1.1095 108.11 117.33 108.00 1.1097
|
|
IC C21 C22 C23 C24 1.5355 115.63 167.97 112.07 1.5370
|
|
IC C24 C22 *C23 H3R 1.5370 112.07 -120.30 110.30 1.1144
|
|
IC H3R C22 *C23 H3S 1.1144 110.30 -118.02 109.32 1.1117
|
|
IC C22 C23 C24 C25 1.5494 112.07 172.79 113.43 1.5399
|
|
IC C25 C23 *C24 H4R 1.5399 113.43 -122.81 109.71 1.1124
|
|
IC H4R C23 *C24 H4S 1.1124 109.71 -116.61 108.00 1.1147
|
|
IC C23 C24 C25 C26 1.5370 113.43 -105.08 114.10 1.5399
|
|
IC C26 C24 *C25 H5R 1.5399 114.10 -119.16 108.33 1.1146
|
|
IC H5R C24 *C25 H5S 1.1146 108.33 -116.56 109.85 1.1116
|
|
IC C24 C25 C26 C27 1.5399 114.10 61.38 114.78 1.5373
|
|
IC C27 C25 *C26 H6R 1.5373 114.78 -121.11 107.98 1.1143
|
|
IC H6R C25 *C26 H6S 1.1143 107.98 -116.46 109.04 1.1134
|
|
IC C25 C26 C27 C28 1.5399 114.78 69.30 113.73 1.5377
|
|
IC C28 C26 *C27 H7R 1.5377 113.73 -123.44 109.11 1.1107
|
|
IC H7R C26 *C27 H7S 1.1107 109.11 -116.43 108.46 1.1138
|
|
IC C26 C27 C28 C29 1.5373 113.73 -176.54 113.06 1.5388
|
|
IC C29 C27 *C28 H8R 1.5388 113.06 -120.36 108.08 1.1137
|
|
IC H8R C27 *C28 H8S 1.1137 108.08 -116.82 110.24 1.1102
|
|
IC C27 C28 C29 C210 1.5377 113.06 75.17 113.98 1.5401
|
|
IC C210 C28 *C29 H9R 1.5401 113.98 121.85 109.12 1.1119
|
|
IC H9R C28 *C29 H9S 1.1119 109.12 116.41 108.30 1.1130
|
|
IC C28 C29 C210 C211 1.5388 113.98 74.22 114.07 1.5396
|
|
IC C211 C29 *C21 H10R 4.4594 22.26 106.42 13.19 4.2538
|
|
IC H10R C29 *C21 H10S 4.2538 13.19 -44.65 20.92 5.5377
|
|
IC C29 C210 C211 C212 1.5401 114.07 74.48 114.17 1.5394
|
|
IC C212 C210 *C21 H11R 5.7370 26.71 -43.94 26.06 4.3337
|
|
IC H11R C210 *C21 H11S 4.3337 26.06 58.74 23.68 3.6429
|
|
IC C210 C211 C212 C213 1.5396 114.17 75.53 113.57 1.5391
|
|
IC C213 C211 *C21 H12R 6.2281 20.46 -69.22 4.30 6.6025
|
|
IC H12R C211 *C21 H12S 6.6025 4.30 6.63 19.11 5.8129
|
|
IC C211 C212 C213 C214 1.5394 113.57 -128.33 114.27 1.5368
|
|
IC C214 C212 *C21 H13R 7.6797 14.74 -45.98 19.75 6.3480
|
|
IC H13R C212 *C21 H13S 6.3480 19.75 45.32 22.01 5.6795
|
|
IC C212 C213 C214 C215 1.5391 114.27 72.46 113.01 1.5349
|
|
IC C215 C213 *C21 H14R 7.9882 15.16 80.67 5.40 8.2965
|
|
IC H14R C213 *C21 H14S 8.2965 5.40 -157.79 7.33 8.1934
|
|
IC C213 C214 C215 C216 1.5368 113.01 -179.87 113.02 1.5353
|
|
IC C216 C214 *C21 H15R 9.5153 11.99 27.19 16.25 7.6796
|
|
IC H15R C214 *C21 H15S 7.6796 16.25 -49.60 16.28 7.5984
|
|
IC C214 C215 C216 C217 1.5349 113.02 -170.82 113.33 1.5367
|
|
IC C217 C215 *C21 H16R 10.0979 9.33 -107.29 5.81 9.9636
|
|
IC H16R C215 *C21 H16S 9.9636 5.81 -138.71 5.22 9.9997
|
|
IC C215 C216 C217 C218 1.5353 113.33 -58.20 114.49 1.5322
|
|
IC C218 C216 *C21 H17R 9.8608 15.17 -28.86 7.53 11.2017
|
|
IC H17R C216 *C21 H17S 11.2017 7.53 -24.53 12.65 9.8767
|
|
IC C216 C217 C218 H18R 1.5367 114.49 -55.85 110.42 1.1111
|
|
IC H18R C217 *C21 H18S 10.2135 12.33 -34.25 10.81 8.8234
|
|
IC H18R C217 *C21 H18T 10.2135 12.33 -47.94 11.88 10.5572
|
|
IC C31 C32 C33 C34 1.5253 112.67 -178.48 111.44 1.5322
|
|
IC C34 C32 *C33 H3X 1.5322 111.44 121.03 110.47 1.1134
|
|
IC H3X C32 *C33 H3Y 1.1134 110.47 118.71 109.62 1.1142
|
|
IC C32 C33 C34 C35 1.5444 111.44 -173.46 112.99 1.5348
|
|
IC C35 C33 *C34 H4X 1.5348 112.99 120.79 108.93 1.1139
|
|
IC H4X C33 *C34 H4Y 1.1139 108.93 116.97 109.06 1.1123
|
|
IC C33 C34 C35 C36 1.5322 112.99 178.22 112.64 1.5365
|
|
IC C36 C34 *C35 H5X 1.5365 112.64 -119.93 108.26 1.1143
|
|
IC H5X C34 *C35 H5Y 1.1143 108.26 -117.45 109.95 1.1120
|
|
IC C34 C35 C36 C37 1.5348 112.64 74.92 113.45 1.5375
|
|
IC C37 C35 *C36 H6X 1.5375 113.45 -122.56 108.47 1.1122
|
|
IC H6X C35 *C36 H6Y 1.1122 108.47 -116.76 109.02 1.1136
|
|
IC C35 C36 C37 C38 1.5365 113.45 -177.36 113.46 1.5382
|
|
IC C38 C36 *C37 H7X 1.5382 113.46 -120.61 108.32 1.1139
|
|
IC H7X C36 *C37 H7Y 1.1139 108.32 -116.77 110.33 1.1104
|
|
IC C36 C37 C38 C39 1.5375 113.46 64.37 115.50 1.5424
|
|
IC C39 C37 *C38 H8X 1.5424 115.50 -121.64 108.27 1.1140
|
|
IC H8X C37 *C38 H8Y 1.1140 108.27 -116.31 108.66 1.1135
|
|
IC C37 C38 C39 C310 1.5382 115.50 66.64 114.85 1.5410
|
|
IC C310 C38 *C39 H9X 1.5410 114.85 118.23 106.45 1.1160
|
|
IC H9X C38 *C39 H9Y 1.1160 106.45 115.42 110.46 1.1067
|
|
IC C38 C39 C310 C311 1.5424 114.85 -91.56 116.18 1.5425
|
|
IC C311 C39 *C31 H10X 7.0195 15.23 -4.13 13.61 9.1635
|
|
IC H10X C39 *C31 H10Y 9.1635 13.61 -45.02 14.48 8.4446
|
|
IC C39 C310 C311 C312 1.5410 116.18 -85.92 114.95 1.5399
|
|
IC C312 C310 *C31 H11X 7.3490 17.83 -65.53 12.68 6.9645
|
|
IC H11X C310 *C31 H11Y 6.9645 12.68 105.60 3.24 6.1273
|
|
IC C310 C311 C312 C313 1.5425 114.95 88.99 114.30 1.5368
|
|
IC C313 C311 *C31 H12X 7.2426 20.81 -38.79 12.35 8.4338
|
|
IC H12X C311 *C31 H12Y 8.4338 12.35 -14.41 17.84 6.8711
|
|
IC C311 C312 C313 C314 1.5399 114.30 176.73 113.77 1.5393
|
|
IC C314 C312 *C31 H13X 7.9271 18.93 53.51 15.83 7.9221
|
|
IC H13X C312 *C31 H13Y 7.9221 15.83 -17.45 15.76 6.2293
|
|
IC C312 C313 C314 C315 1.5368 113.77 59.84 114.72 1.5395
|
|
IC C315 C313 *C31 H14X 9.3787 10.23 48.91 15.10 8.0559
|
|
IC H14X C313 *C31 H14Y 8.0559 15.10 -46.05 16.94 7.4445
|
|
IC C313 C314 C315 C316 1.5393 114.72 57.27 113.80 1.5367
|
|
IC C316 C314 *C31 H15X 10.2882 6.55 161.84 5.73 9.9046
|
|
IC H15X C314 *C31 H15Y 9.9046 5.73 -75.46 10.14 9.4781
|
|
IC C314 C315 C316 C317 1.5395 113.80 175.39 112.74 1.5342
|
|
IC C317 C315 *C31 H16X 11.7389 5.37 3.80 12.32 10.0232
|
|
IC H16X C315 *C31 H16Y 10.0232 12.32 -49.95 11.40 10.3282
|
|
IC C315 C316 C317 C318 1.5367 112.74 179.25 113.28 1.5311
|
|
IC C318 C316 *C31 H17X 12.7409 3.67 176.00 5.93 12.1219
|
|
IC H17X C316 *C31 H17Y 12.1219 5.93 -75.11 7.81 11.8473
|
|
IC C316 C317 C318 H18X 1.5342 113.28 -179.57 110.58 1.1113
|
|
IC H18X C317 *C31 H18Y 13.7564 3.79 8.27 9.58 12.5526
|
|
IC H18X C317 *C31 H18Z 13.7564 3.79 -43.55 8.87 12.8199
|
|
|
|
RESI DSPS -1.00 ! 2,3-distearoyl-D-glycero-1-Phosphatidylserine
|
|
!
|
|
! R1 - CH2
|
|
! | (-)
|
|
! R2 - CH CO2
|
|
! | (-) | (+)
|
|
! CH2 - PO4 - CH2 - CH - NH3
|
|
!
|
|
! Polar Head and glycerol backbone
|
|
GROUP !
|
|
ATOM N NH3L -0.30 ! HN2
|
|
ATOM HN1 HCL 0.33 ! |
|
|
ATOM HN2 HCL 0.33 ! |
|
|
ATOM HN3 HCL 0.33 ! |
|
|
ATOM C12 CTL1 0.21 ! (+) HN1---N---HN3
|
|
ATOM H12A HBL 0.10 ! |
|
|
GROUP ! | O13A (-)
|
|
ATOM C13 CCL 0.34 ! | ||
|
|
ATOM O13A OCL -0.67 ! H12A--C12----C13---O13B
|
|
ATOM O13B OCL -0.67 ! |
|
|
GROUP ! | alpha5
|
|
ATOM C11 CTL2 -0.08 ! |
|
|
ATOM H11A HAL2 0.09 ! H11A--C11---H11B
|
|
ATOM H11B HAL2 0.09 ! | alpha4
|
|
ATOM P PL 1.50 ! (-) O13 O12
|
|
ATOM O13 O2L -0.78 ! \ / alpha3
|
|
ATOM O14 O2L -0.78 ! P (+)
|
|
ATOM O12 OSLP -0.57 ! / \ alpha2
|
|
ATOM O11 OSLP -0.57 ! (-) O14 O11
|
|
ATOM C1 CTL2 -0.08 ! | alpha1
|
|
ATOM HA HAL2 0.09 ! HA---C1---HB
|
|
ATOM HB HAL2 0.09 ! | theta1
|
|
GROUP ! |
|
|
ATOM C2 CTL1 0.17 ! HS---C2--------------
|
|
ATOM HS HAL1 0.09 ! | beta1 |
|
|
ATOM O21 OSL -0.49 ! O22 O21 theta3
|
|
ATOM C21 CL 0.90 ! \\ / beta2 |
|
|
ATOM O22 OBL -0.63 ! C21 |
|
|
ATOM C22 CTL2 -0.22 ! | beta3 |
|
|
ATOM H2R HAL2 0.09 ! H2R---C22---H2S |
|
|
ATOM H2S HAL2 0.09 ! | |
|
|
GROUP ! | beta4 |
|
|
ATOM C3 CTL2 0.08 ! | |
|
|
ATOM HX HAL2 0.09 ! | HX---C3---HY
|
|
ATOM HY HAL2 0.09 ! | | gamma1
|
|
ATOM O31 OSL -0.49 ! | O32 O31
|
|
ATOM C31 CL 0.90 ! | \\ / gamma2
|
|
ATOM O32 OBL -0.63 ! | C31
|
|
ATOM C32 CTL2 -0.22 ! | | gamma3
|
|
ATOM H2X HAL2 0.09 ! | H2X---C32---H2Y
|
|
ATOM H2Y HAL2 0.09 ! | |
|
|
GROUP ! | | gamma4
|
|
ATOM C23 CTL2 -0.18 ! | |
|
|
ATOM H3R HAL2 0.09 ! H3R ---C23---H3S
|
|
ATOM H3S HAL2 0.09 ! | |
|
|
GROUP !
|
|
ATOM C24 CTL2 -0.18 ! |
|
|
ATOM H4R HAL2 0.09 ! H4R ---C24---H4S |
|
|
ATOM H4S HAL2 0.09 ! |
|
|
GROUP !
|
|
ATOM C25 CTL2 -0.18 ! | |
|
|
ATOM H5R HAL2 0.09 ! H5R ---C25---H5S
|
|
ATOM H5S HAL2 0.09 ! | |
|
|
GROUP !
|
|
ATOM C26 CTL2 -0.18 ! |
|
|
ATOM H6R HAL2 0.09 ! H6R ---C26---H6S |
|
|
ATOM H6S HAL2 0.09 ! |
|
|
GROUP !
|
|
ATOM C27 CTL2 -0.18 ! | |
|
|
ATOM H7R HAL2 0.09 ! H7R ---C27---H7S
|
|
ATOM H7S HAL2 0.09 ! | |
|
|
GROUP !
|
|
ATOM C28 CTL2 -0.18 ! |
|
|
ATOM H8R HAL2 0.09 ! H8R ---C28---H8S |
|
|
ATOM H8S HAL2 0.09 ! |
|
|
GROUP !
|
|
ATOM C29 CTL2 -0.18 ! | |
|
|
ATOM H9R HAL2 0.09 ! H9R ---C29---H9S
|
|
ATOM H9S HAL2 0.09 ! | |
|
|
GROUP !
|
|
ATOM C210 CTL2 -0.18 ! |
|
|
ATOM H10R HAL2 0.09 ! H10R---C210--H10S |
|
|
ATOM H10S HAL2 0.09 ! |
|
|
GROUP !
|
|
ATOM C211 CTL2 -0.18 ! | |
|
|
ATOM H11R HAL2 0.09 ! H11R---C211--H11S
|
|
ATOM H11S HAL2 0.09 ! | |
|
|
GROUP !
|
|
ATOM C212 CTL2 -0.18 ! |
|
|
ATOM H12R HAL2 0.09 ! H12R---C212--H12S |
|
|
ATOM H12S HAL2 0.09 ! |
|
|
GROUP !
|
|
ATOM C213 CTL2 -0.18 ! | |
|
|
ATOM H13R HAL2 0.09 ! H13R---C213--H13S
|
|
ATOM H13S HAL2 0.09 ! | |
|
|
GROUP !
|
|
ATOM C214 CTL2 -0.18 ! | |
|
|
ATOM H14R HAL2 0.09 ! H14R---C214--H14S
|
|
ATOM H14S HAL2 0.09 ! | |
|
|
GROUP !
|
|
ATOM C215 CTL2 -0.18 ! | |
|
|
ATOM H15R HAL2 0.09 ! H15R---C215--H15S
|
|
ATOM H15S HAL2 0.09 ! | |
|
|
GROUP !
|
|
ATOM C216 CTL2 -0.18 ! | |
|
|
ATOM H16R HAL2 0.09 ! H16R---C216--H16S
|
|
ATOM H16S HAL2 0.09 ! | |
|
|
GROUP !
|
|
ATOM C217 CTL2 -0.18 ! | |
|
|
ATOM H17R HAL2 0.09 ! H17R---C217--H17S
|
|
ATOM H17S HAL2 0.09 ! | |
|
|
GROUP !
|
|
ATOM C218 CTL3 -0.27 ! |
|
|
ATOM H18R HAL3 0.09 ! H18R---C218--H18S |
|
|
ATOM H18S HAL3 0.09 ! |
|
|
ATOM H18T HAL3 0.09 ! H18T |
|
|
GROUP !
|
|
ATOM C33 CTL2 -0.18 ! |
|
|
ATOM H3X HAL2 0.09 ! H3X ---C33---H3Y
|
|
ATOM H3Y HAL2 0.09 ! |
|
|
GROUP !
|
|
ATOM C34 CTL2 -0.18 ! |
|
|
ATOM H4X HAL2 0.09 ! H4X ---C34---H4Y
|
|
ATOM H4Y HAL2 0.09 ! |
|
|
GROUP !
|
|
ATOM C35 CTL2 -0.18 ! |
|
|
ATOM H5X HAL2 0.09 ! H5X ---C35---H5Y
|
|
ATOM H5Y HAL2 0.09 ! |
|
|
GROUP !
|
|
ATOM C36 CTL2 -0.18 ! |
|
|
ATOM H6X HAL2 0.09 ! H6X ---C36---H6Y
|
|
ATOM H6Y HAL2 0.09 ! |
|
|
GROUP !
|
|
ATOM C37 CTL2 -0.18 ! |
|
|
ATOM H7X HAL2 0.09 ! H7X ---C37---H7Y
|
|
ATOM H7Y HAL2 0.09 ! |
|
|
GROUP !
|
|
ATOM C38 CTL2 -0.18 ! |
|
|
ATOM H8X HAL2 0.09 ! H8X ---C38---H8Y
|
|
ATOM H8Y HAL2 0.09 ! |
|
|
GROUP !
|
|
ATOM C39 CTL2 -0.18 ! |
|
|
ATOM H9X HAL2 0.09 ! H9X ---C39---H9Y
|
|
ATOM H9Y HAL2 0.09 ! |
|
|
GROUP !
|
|
ATOM C310 CTL2 -0.18 ! |
|
|
ATOM H10X HAL2 0.09 ! H10X---C310--H10Y
|
|
ATOM H10Y HAL2 0.09 ! |
|
|
GROUP !
|
|
ATOM C311 CTL2 -0.18 ! |
|
|
ATOM H11X HAL2 0.09 ! H11X---C311--H11Y
|
|
ATOM H11Y HAL2 0.09 ! |
|
|
GROUP !
|
|
ATOM C312 CTL2 -0.18 ! |
|
|
ATOM H12X HAL2 0.09 ! H12X---C312--H12Y
|
|
ATOM H12Y HAL2 0.09 ! |
|
|
GROUP !
|
|
ATOM C313 CTL2 -0.18 ! |
|
|
ATOM H13X HAL2 0.09 ! H13X---C313--H13Y
|
|
ATOM H13Y HAL2 0.09 ! |
|
|
GROUP !
|
|
ATOM C314 CTL2 -0.18 ! |
|
|
ATOM H14X HAL2 0.09 ! H14X---C314--H14Y
|
|
ATOM H14Y HAL2 0.09 ! |
|
|
GROUP !
|
|
ATOM C315 CTL2 -0.18 ! |
|
|
ATOM H15X HAL2 0.09 ! H15X---C315--H15Y
|
|
ATOM H15Y HAL2 0.09 ! |
|
|
GROUP !
|
|
ATOM C316 CTL2 -0.18 ! |
|
|
ATOM H16X HAL2 0.09 ! H16X---C316--H16Y
|
|
ATOM H16Y HAL2 0.09 ! |
|
|
GROUP !
|
|
ATOM C317 CTL2 -0.18 ! |
|
|
ATOM H17X HAL2 0.09 ! H17X---C317--H17Y
|
|
ATOM H17Y HAL2 0.09 ! |
|
|
GROUP !
|
|
ATOM C318 CTL3 -0.27 ! |
|
|
ATOM H18X HAL3 0.09 ! H18X---C318--H18Y
|
|
ATOM H18Y HAL3 0.09 ! |
|
|
ATOM H18Z HAL3 0.09 ! H18Z
|
|
|
|
! Polar Head
|
|
BOND N HN1 N HN2 N HN3 N C12
|
|
BOND O13B C13 C13 C12
|
|
DOUBLE C13 O13A
|
|
BOND C12 H12A C12 C11 C1 O11
|
|
BOND C11 H11A C11 H11B C11 O12
|
|
BOND O12 P P O11 P O13 P O14
|
|
! Glycerol Backbone
|
|
BOND C1 HA C1 HB C1 C2
|
|
BOND C2 HS C2 C3 C2 O21
|
|
BOND C3 HX C3 HY C3 O31
|
|
! Chain #2
|
|
BOND O21 C21
|
|
BOND C21 C22
|
|
DOUBLE C21 O22
|
|
BOND C22 H2R C22 H2S C22 C23
|
|
BOND C23 H3R C23 H3S C23 C24
|
|
BOND C24 H4R C24 H4S C24 C25
|
|
BOND C25 H5R C25 H5S C25 C26
|
|
BOND C26 H6R C26 H6S C26 C27
|
|
BOND C27 H7R C27 H7S C27 C28
|
|
BOND C28 H8R C28 H8S C28 C29
|
|
BOND C29 H9R C29 H9S C29 C210
|
|
BOND C210 H10R C210 H10S C210 C211
|
|
BOND C211 H11R C211 H11S C211 C212
|
|
BOND C212 H12R C212 H12S C212 C213
|
|
BOND C213 H13R C213 H13S C213 C214
|
|
BOND C214 H14R C214 H14S C214 C215
|
|
BOND C215 H15R C215 H15S C215 C216
|
|
BOND C216 H16R C216 H16S C216 C217
|
|
BOND C217 H17R C217 H17S C217 C218
|
|
BOND C218 H18R C218 H18S C218 H18T
|
|
! Chain #3
|
|
BOND O31 C31
|
|
BOND C31 C32
|
|
DOUBLE C31 O32
|
|
BOND C32 H2X C32 H2Y C32 C33
|
|
BOND C33 H3X C33 H3Y C33 C34
|
|
BOND C34 H4X C34 H4Y C34 C35
|
|
BOND C35 H5X C35 H5Y C35 C36
|
|
BOND C36 H6X C36 H6Y C36 C37
|
|
BOND C37 H7X C37 H7Y C37 C38
|
|
BOND C38 H8X C38 H8Y C38 C39
|
|
BOND C39 H9X C39 H9Y C39 C310
|
|
BOND C310 H10X C310 H10Y C310 C311
|
|
BOND C311 H11X C311 H11Y C311 C312
|
|
BOND C312 H12X C312 H12Y C312 C313
|
|
BOND C313 H13X C313 H13Y C313 C314
|
|
BOND C314 H14X C314 H14Y C314 C315
|
|
BOND C315 H15X C315 H15Y C315 C316
|
|
BOND C316 H16X C316 H16Y C316 C317
|
|
BOND C317 H17X C317 H17Y C317 C318
|
|
BOND C318 H18X C318 H18Y C318 H18Z
|
|
|
|
IMPR C21 O21 C22 O22 C31 O31 C32 O32 C13 C12 O13B O13A
|
|
|
|
!IC table from IC generate, minimized geometry
|
|
IC N C12 C11 O12 1.4893 109.83 -66.57 111.42 1.4332
|
|
IC N C12 C13 O13B 1.4893 108.59 176.32 118.00 1.2543
|
|
IC HN1 C12 *N HN2 1.0292 111.80 118.90 102.00 1.0493
|
|
IC HN1 C12 *N HN3 1.0292 111.80 -123.29 108.74 1.0598
|
|
IC HN1 N C12 C11 1.0292 111.80 133.59 109.83 1.5583
|
|
IC C11 N *C12 C13 1.5583 109.83 122.20 108.59 1.5426
|
|
IC C13 N *C12 H12A 1.5426 108.59 117.46 109.23 1.0792
|
|
IC O13B C12 *C13 O13A 1.2543 118.00 -178.62 118.11 1.2654
|
|
IC O12 C12 *C11 H11A 1.4332 111.42 -118.35 107.45 1.1149
|
|
IC H11A C12 *C11 H11B 1.1149 107.45 -115.46 110.35 1.1164
|
|
IC C12 C11 O12 P 1.5583 111.42 98.57 122.48 1.5832
|
|
IC C11 O12 P O11 1.4332 122.48 -156.29 101.34 1.5818
|
|
IC O11 O12 *P O13 1.5818 101.34 -116.69 110.11 1.4732
|
|
IC O11 O12 *P O14 1.5818 101.34 113.46 106.34 1.4824
|
|
IC O12 P O11 C1 1.5832 101.34 -51.08 118.56 1.4295
|
|
IC P O11 C1 C2 1.5818 118.56 177.64 110.16 1.5453
|
|
IC C2 O11 *C1 HA 1.5453 110.16 -119.69 111.62 1.1160
|
|
IC HA O11 *C1 HB 1.1160 111.62 -120.58 110.57 1.1155
|
|
IC O11 C1 C2 C3 1.4295 110.16 55.31 110.66 1.5589
|
|
IC C3 C1 *C2 O21 1.5589 110.66 121.77 106.57 1.4402
|
|
IC C3 C1 *C2 HS 1.5589 110.66 -118.05 107.02 1.1162
|
|
IC C1 C2 O21 C21 1.5453 106.57 150.42 116.02 1.3173
|
|
IC C2 O21 C21 C22 1.4402 116.02 -171.16 109.55 1.5337
|
|
IC C22 O21 *C21 O22 1.5337 109.55 175.84 126.68 1.2162
|
|
IC O21 C21 C22 C23 1.3173 109.55 -40.36 115.70 1.5489
|
|
IC C23 C21 *C22 H2R 1.5489 115.70 -123.33 107.45 1.1085
|
|
IC H2R C21 *C22 H2S 1.1085 107.45 -115.61 106.22 1.1102
|
|
IC C1 C2 C3 O31 1.5453 110.66 -178.43 112.93 1.4451
|
|
IC O31 C2 *C3 HX 1.4451 112.93 -119.96 107.02 1.1122
|
|
IC HX C2 *C3 HY 1.1122 107.02 -114.62 108.91 1.1153
|
|
IC C2 C3 O31 C31 1.5589 112.93 81.92 114.63 1.3321
|
|
IC C3 O31 C31 C32 1.4451 114.63 -172.95 108.55 1.5265
|
|
IC C32 O31 *C31 O32 1.5265 108.55 -179.70 126.10 1.2161
|
|
IC O31 C31 C32 C33 1.3321 108.55 -169.62 113.41 1.5450
|
|
IC C33 C31 *C32 H2X 1.5450 113.41 122.60 108.22 1.1085
|
|
IC H2X C31 *C32 H2Y 1.1085 108.22 116.86 106.89 1.1104
|
|
IC C21 C22 C23 C24 1.5337 115.70 166.19 110.98 1.5367
|
|
IC C24 C22 *C23 H3R 1.5367 110.98 -119.29 110.34 1.1145
|
|
IC H3R C22 *C23 H3S 1.1145 110.34 -118.50 109.68 1.1106
|
|
IC C22 C23 C24 C25 1.5489 110.98 177.85 114.55 1.5398
|
|
IC C25 C23 *C24 H4R 1.5398 114.55 -123.69 109.53 1.1124
|
|
IC H4R C23 *C24 H4S 1.1124 109.53 -115.99 107.45 1.1147
|
|
IC C23 C24 C25 C26 1.5367 114.55 -107.75 113.11 1.5381
|
|
IC C26 C24 *C25 H5R 1.5381 113.11 -118.26 107.52 1.1158
|
|
IC H5R C24 *C25 H5S 1.1158 107.52 -116.99 110.66 1.1120
|
|
IC C24 C25 C26 C27 1.5398 113.11 80.59 113.41 1.5344
|
|
IC C27 C25 *C26 H6R 1.5344 113.41 -122.73 108.41 1.1113
|
|
IC H6R C25 *C26 H6S 1.1113 108.41 -116.47 109.55 1.1128
|
|
IC C25 C26 C27 C28 1.5381 113.41 -158.33 113.82 1.5394
|
|
IC C28 C26 *C27 H7R 1.5394 113.82 -121.96 108.36 1.1132
|
|
IC H7R C26 *C27 H7S 1.1132 108.36 -115.75 109.43 1.1092
|
|
IC C26 C27 C28 C29 1.5344 113.82 69.51 114.89 1.5440
|
|
IC C29 C27 *C28 H8R 1.5440 114.89 -122.86 109.02 1.1120
|
|
IC H8R C27 *C28 H8S 1.1120 109.02 -116.01 108.15 1.1135
|
|
IC C27 C28 C29 C210 1.5394 114.89 51.90 115.07 1.5416
|
|
IC C210 C28 *C29 H9R 1.5416 115.07 121.50 108.12 1.1137
|
|
IC H9R C28 *C29 H9S 1.1137 108.12 116.43 109.21 1.1127
|
|
IC C28 C29 C210 C211 1.5440 115.07 53.04 113.37 1.5397
|
|
IC C211 C29 *C21 H10R 5.7673 21.55 78.11 4.78 4.7086
|
|
IC H10R C29 *C21 H10S 4.7086 4.78 -13.23 18.08 5.9943
|
|
IC C29 C210 C211 C212 1.5416 113.37 178.61 114.23 1.5866
|
|
IC C212 C210 *C21 H11R 5.0588 27.61 -18.10 16.56 6.8518
|
|
IC H11R C210 *C21 H11S 6.8518 16.56 -36.31 21.84 5.7235
|
|
IC C210 C211 C212 C213 1.5397 114.23 122.02 131.52 1.5934
|
|
IC C213 C211 *C21 H12R 4.4877 29.63 3.88 17.69 5.9281
|
|
IC H12R C211 *C21 H12S 5.9281 17.69 31.51 7.88 4.0846
|
|
IC C211 C212 C213 C214 1.5866 131.52 -6.63 117.77 1.5445
|
|
IC C214 C212 *C21 H13R 4.4367 32.02 48.17 24.48 5.3636
|
|
IC H13R C212 *C21 H13S 5.3636 24.48 14.65 22.70 3.6579
|
|
IC C212 C213 C214 C215 1.5934 117.77 65.51 117.48 1.5425
|
|
IC C215 C213 *C21 H14R 5.8678 25.32 39.55 28.10 4.3791
|
|
IC H14R C213 *C21 H14S 4.3791 28.10 -51.21 28.96 3.7604
|
|
IC C213 C214 C215 C216 1.5445 117.48 49.82 115.65 1.5356
|
|
IC C216 C214 *C21 H15R 7.0286 2.73 -121.88 15.53 6.0842
|
|
IC H15R C214 *C21 H15S 6.0842 15.53 -67.80 14.55 6.1747
|
|
IC C214 C215 C216 C217 1.5425 115.65 -176.51 111.52 1.5364
|
|
IC C217 C215 *C21 H16R 8.3727 3.42 25.77 15.99 7.1004
|
|
IC H16R C215 *C21 H16S 7.1004 15.99 -54.64 16.06 7.0896
|
|
IC C215 C216 C217 C218 1.5356 111.52 175.21 114.00 1.5301
|
|
IC C218 C216 *C21 H17R 9.5976 0.83 78.52 11.93 8.4792
|
|
IC H17R C216 *C21 H17S 8.4792 11.93 62.62 11.40 8.5553
|
|
IC C216 C217 C218 H18R 1.5364 114.00 -177.20 110.68 1.1112
|
|
IC H18R C217 *C21 H18S 10.5203 2.48 11.05 11.36 9.6329
|
|
IC H18R C217 *C21 H18T 10.5203 2.48 -46.76 10.76 9.7500
|
|
IC C31 C32 C33 C34 1.5265 113.41 -178.31 110.43 1.5319
|
|
IC C34 C32 *C33 H3X 1.5319 110.43 120.52 109.82 1.1140
|
|
IC H3X C32 *C33 H3Y 1.1140 109.82 118.38 109.88 1.1135
|
|
IC C32 C33 C34 C35 1.5450 110.43 -177.75 114.37 1.5349
|
|
IC C35 C33 *C34 H4X 1.5349 114.37 -122.75 108.44 1.1128
|
|
IC H4X C33 *C34 H4Y 1.1128 108.44 -116.39 108.05 1.1123
|
|
IC C33 C34 C35 C36 1.5319 114.37 175.06 112.43 1.5394
|
|
IC C36 C34 *C35 H5X 1.5394 112.43 -119.99 108.22 1.1143
|
|
IC H5X C34 *C35 H5Y 1.1143 108.22 -117.36 109.81 1.1120
|
|
IC C34 C35 C36 C37 1.5349 112.43 70.40 113.76 1.5387
|
|
IC C37 C35 *C36 H6X 1.5387 113.76 -122.04 108.16 1.1115
|
|
IC H6X C35 *C36 H6Y 1.1115 108.16 -116.63 109.20 1.1126
|
|
IC C35 C36 C37 C38 1.5394 113.76 -172.58 113.92 1.5395
|
|
IC C38 C36 *C37 H7X 1.5395 113.92 -121.21 108.03 1.1132
|
|
IC H7X C36 *C37 H7Y 1.1132 108.03 -116.35 110.34 1.1098
|
|
IC C36 C37 C38 C39 1.5387 113.92 66.63 115.49 1.5437
|
|
IC C39 C37 *C38 H8X 1.5437 115.49 -122.24 108.31 1.1133
|
|
IC H8X C37 *C38 H8Y 1.1133 108.31 -116.30 108.32 1.1142
|
|
IC C37 C38 C39 C310 1.5395 115.49 63.09 114.80 1.5430
|
|
IC C310 C38 *C39 H9X 1.5430 114.80 119.20 106.81 1.1149
|
|
IC H9X C38 *C39 H9Y 1.1149 106.81 115.88 110.23 1.1109
|
|
IC C38 C39 C310 C311 1.5437 114.80 -97.22 114.16 1.5393
|
|
IC C311 C39 *C31 H10X 6.6715 14.51 -56.88 14.89 7.9593
|
|
IC H10X C39 *C31 H10Y 7.9593 14.89 44.28 14.35 8.7846
|
|
IC C39 C310 C311 C312 1.5430 114.16 -70.86 113.83 1.5380
|
|
IC C312 C310 *C31 H11X 7.0785 18.66 -65.75 13.00 6.4770
|
|
IC H11X C310 *C31 H11Y 6.4770 13.00 115.10 4.73 5.8493
|
|
IC C310 C311 C312 C313 1.5393 113.83 136.63 112.63 1.5361
|
|
IC C313 C311 *C31 H12X 6.1944 22.54 5.99 13.35 8.0241
|
|
IC H12X C311 *C31 H12Y 8.0241 13.35 -48.85 16.60 7.4442
|
|
IC C311 C312 C313 C314 1.5380 112.63 174.59 114.70 1.5377
|
|
IC C314 C312 *C31 H13X 7.0177 21.15 53.80 17.07 6.1607
|
|
IC H13X C312 *C31 H13Y 6.1607 17.07 -63.18 10.26 5.2003
|
|
IC C312 C313 C314 C315 1.5361 114.70 57.88 114.33 1.5376
|
|
IC C315 C313 *C31 H14X 8.4373 10.18 -6.61 19.01 6.6105
|
|
IC H14X C313 *C31 H14Y 6.6105 19.01 -46.66 16.56 7.2074
|
|
IC C313 C314 C315 C316 1.5377 114.33 -96.95 113.29 1.5381
|
|
IC C316 C314 *C31 H15X 9.5006 4.63 -89.74 11.68 8.5155
|
|
IC H15X C314 *C31 H15Y 8.5155 11.68 -68.78 8.43 8.8490
|
|
IC C314 C315 C316 C317 1.5376 113.29 178.54 113.74 1.5364
|
|
IC C317 C315 *C31 H16X 10.8975 4.54 5.72 12.92 9.3175
|
|
IC H16X C315 *C31 H16Y 9.3175 12.92 51.98 11.50 9.6267
|
|
IC C315 C316 C317 C318 1.5381 113.74 -66.93 114.18 1.5322
|
|
IC C318 C316 *C31 H17X 11.1830 10.86 -72.50 7.43 11.2104
|
|
IC H17X C316 *C31 H17Y 11.2104 7.43 149.41 1.48 11.6438
|
|
IC C316 C317 C318 H18X 1.5364 114.18 -176.65 110.61 1.1110
|
|
IC H18X C317 *C31 H18Y 12.2679 8.45 34.05 11.41 11.0240
|
|
IC H18X C317 *C31 H18Z 12.2679 8.45 -14.05 11.59 10.6507
|
|
|
|
RESI DSPA -1.00 ! 2,3-distearoyl--D-glycero-1-Phosphatidic acid
|
|
!
|
|
! R1 - CH2
|
|
! |
|
|
! R2 - CH
|
|
! | (-)
|
|
! CH2 - PO4 - H
|
|
!
|
|
! Polar Head and glycerol backbone
|
|
GROUP ! H12
|
|
! |
|
|
ATOM P PL 1.50 ! (-) O13 O12
|
|
ATOM O13 O2L -0.82 ! \ / alpha3
|
|
ATOM O14 O2L -0.82 ! P (+)
|
|
ATOM O12 OHL -0.68 ! / \ alpha2
|
|
ATOM H12 HOL 0.34 ! (-) O14 O11
|
|
ATOM O11 OSLP -0.62 ! |
|
|
ATOM C1 CTL2 -0.08 ! | alpha1
|
|
ATOM HA HAL2 0.09 ! HA---C1---HB
|
|
ATOM HB HAL2 0.09 ! | theta1
|
|
GROUP ! |
|
|
ATOM C2 CTL1 0.17 ! HS---C2--------------
|
|
ATOM HS HAL1 0.09 ! | beta1 |
|
|
ATOM O21 OSL -0.49 ! O22 O21 theta3
|
|
ATOM C21 CL 0.90 ! \\ / beta2 |
|
|
ATOM O22 OBL -0.63 ! C21 |
|
|
ATOM C22 CTL2 -0.22 ! | beta3 |
|
|
ATOM H2R HAL2 0.09 ! H2R---C22---H2S |
|
|
ATOM H2S HAL2 0.09 ! | |
|
|
GROUP ! | beta4 |
|
|
ATOM C3 CTL2 0.08 ! | |
|
|
ATOM HX HAL2 0.09 ! | HX---C3---HY
|
|
ATOM HY HAL2 0.09 ! | | gamma1
|
|
ATOM O31 OSL -0.49 ! | O32 O31
|
|
ATOM C31 CL 0.90 ! | \\ / gamma2
|
|
ATOM O32 OBL -0.63 ! | C31
|
|
ATOM C32 CTL2 -0.22 ! | | gamma3
|
|
ATOM H2X HAL2 0.09 ! | H2X---C32---H2Y
|
|
ATOM H2Y HAL2 0.09 ! | |
|
|
GROUP ! | | gamma4
|
|
ATOM C23 CTL2 -0.18 ! | |
|
|
ATOM H3R HAL2 0.09 ! H3R ---C23---H3S
|
|
ATOM H3S HAL2 0.09 ! | |
|
|
GROUP !
|
|
ATOM C24 CTL2 -0.18 ! |
|
|
ATOM H4R HAL2 0.09 ! H4R ---C24---H4S |
|
|
ATOM H4S HAL2 0.09 ! |
|
|
GROUP !
|
|
ATOM C25 CTL2 -0.18 ! | |
|
|
ATOM H5R HAL2 0.09 ! H5R ---C25---H5S
|
|
ATOM H5S HAL2 0.09 ! | |
|
|
GROUP !
|
|
ATOM C26 CTL2 -0.18 ! |
|
|
ATOM H6R HAL2 0.09 ! H6R ---C26---H6S |
|
|
ATOM H6S HAL2 0.09 ! |
|
|
GROUP !
|
|
ATOM C27 CTL2 -0.18 ! | |
|
|
ATOM H7R HAL2 0.09 ! H7R ---C27---H7S
|
|
ATOM H7S HAL2 0.09 ! | |
|
|
GROUP !
|
|
ATOM C28 CTL2 -0.18 ! |
|
|
ATOM H8R HAL2 0.09 ! H8R ---C28---H8S |
|
|
ATOM H8S HAL2 0.09 ! |
|
|
GROUP !
|
|
ATOM C29 CTL2 -0.18 ! | |
|
|
ATOM H9R HAL2 0.09 ! H9R ---C29---H9S
|
|
ATOM H9S HAL2 0.09 ! | |
|
|
GROUP !
|
|
ATOM C210 CTL2 -0.18 ! |
|
|
ATOM H10R HAL2 0.09 ! H10R---C210--H10S |
|
|
ATOM H10S HAL2 0.09 ! |
|
|
GROUP !
|
|
ATOM C211 CTL2 -0.18 ! | |
|
|
ATOM H11R HAL2 0.09 ! H11R---C211--H11S
|
|
ATOM H11S HAL2 0.09 ! | |
|
|
GROUP !
|
|
ATOM C212 CTL2 -0.18 ! |
|
|
ATOM H12R HAL2 0.09 ! H12R---C212--H12S |
|
|
ATOM H12S HAL2 0.09 ! |
|
|
GROUP !
|
|
ATOM C213 CTL2 -0.18 ! | |
|
|
ATOM H13R HAL2 0.09 ! H13R---C213--H13S
|
|
ATOM H13S HAL2 0.09 ! | |
|
|
GROUP !
|
|
ATOM C214 CTL2 -0.18 ! | |
|
|
ATOM H14R HAL2 0.09 ! H14R---C214--H14S
|
|
ATOM H14S HAL2 0.09 ! | |
|
|
GROUP !
|
|
ATOM C215 CTL2 -0.18 ! | |
|
|
ATOM H15R HAL2 0.09 ! H15R---C215--H15S
|
|
ATOM H15S HAL2 0.09 ! | |
|
|
GROUP !
|
|
ATOM C216 CTL2 -0.18 ! | |
|
|
ATOM H16R HAL2 0.09 ! H16R---C216--H16S
|
|
ATOM H16S HAL2 0.09 ! | |
|
|
GROUP !
|
|
ATOM C217 CTL2 -0.18 ! | |
|
|
ATOM H17R HAL2 0.09 ! H17R---C217--H17S
|
|
ATOM H17S HAL2 0.09 ! | |
|
|
GROUP !
|
|
ATOM C218 CTL3 -0.27 ! |
|
|
ATOM H18R HAL3 0.09 ! H18R---C218--H18S |
|
|
ATOM H18S HAL3 0.09 ! |
|
|
ATOM H18T HAL3 0.09 ! H18T |
|
|
GROUP !
|
|
ATOM C33 CTL2 -0.18 ! |
|
|
ATOM H3X HAL2 0.09 ! H3X ---C33---H3Y
|
|
ATOM H3Y HAL2 0.09 ! |
|
|
GROUP !
|
|
ATOM C34 CTL2 -0.18 ! |
|
|
ATOM H4X HAL2 0.09 ! H4X ---C34---H4Y
|
|
ATOM H4Y HAL2 0.09 ! |
|
|
GROUP !
|
|
ATOM C35 CTL2 -0.18 ! |
|
|
ATOM H5X HAL2 0.09 ! H5X ---C35---H5Y
|
|
ATOM H5Y HAL2 0.09 ! |
|
|
GROUP !
|
|
ATOM C36 CTL2 -0.18 ! |
|
|
ATOM H6X HAL2 0.09 ! H6X ---C36---H6Y
|
|
ATOM H6Y HAL2 0.09 ! |
|
|
GROUP !
|
|
ATOM C37 CTL2 -0.18 ! |
|
|
ATOM H7X HAL2 0.09 ! H7X ---C37---H7Y
|
|
ATOM H7Y HAL2 0.09 ! |
|
|
GROUP !
|
|
ATOM C38 CTL2 -0.18 ! |
|
|
ATOM H8X HAL2 0.09 ! H8X ---C38---H8Y
|
|
ATOM H8Y HAL2 0.09 ! |
|
|
GROUP !
|
|
ATOM C39 CTL2 -0.18 ! |
|
|
ATOM H9X HAL2 0.09 ! H9X ---C39---H9Y
|
|
ATOM H9Y HAL2 0.09 ! |
|
|
GROUP !
|
|
ATOM C310 CTL2 -0.18 ! |
|
|
ATOM H10X HAL2 0.09 ! H10X---C310--H10Y
|
|
ATOM H10Y HAL2 0.09 ! |
|
|
GROUP !
|
|
ATOM C311 CTL2 -0.18 ! |
|
|
ATOM H11X HAL2 0.09 ! H11X---C311--H11Y
|
|
ATOM H11Y HAL2 0.09 ! |
|
|
GROUP !
|
|
ATOM C312 CTL2 -0.18 ! |
|
|
ATOM H12X HAL2 0.09 ! H12X---C312--H12Y
|
|
ATOM H12Y HAL2 0.09 ! |
|
|
GROUP !
|
|
ATOM C313 CTL2 -0.18 ! |
|
|
ATOM H13X HAL2 0.09 ! H13X---C313--H13Y
|
|
ATOM H13Y HAL2 0.09 ! |
|
|
GROUP !
|
|
ATOM C314 CTL2 -0.18 ! |
|
|
ATOM H14X HAL2 0.09 ! H14X---C314--H14Y
|
|
ATOM H14Y HAL2 0.09 ! |
|
|
GROUP !
|
|
ATOM C315 CTL2 -0.18 ! |
|
|
ATOM H15X HAL2 0.09 ! H15X---C315--H15Y
|
|
ATOM H15Y HAL2 0.09 ! |
|
|
GROUP !
|
|
ATOM C316 CTL2 -0.18 ! |
|
|
ATOM H16X HAL2 0.09 ! H16X---C316--H16Y
|
|
ATOM H16Y HAL2 0.09 ! |
|
|
GROUP !
|
|
ATOM C317 CTL2 -0.18 ! |
|
|
ATOM H17X HAL2 0.09 ! H17X---C317--H17Y
|
|
ATOM H17Y HAL2 0.09 ! |
|
|
GROUP !
|
|
ATOM C318 CTL3 -0.27 ! |
|
|
ATOM H18X HAL3 0.09 ! H18X---C318--H18Y
|
|
ATOM H18Y HAL3 0.09 ! |
|
|
ATOM H18Z HAL3 0.09 ! H18Z
|
|
|
|
! Polar Head
|
|
BOND O12 P P O11 P O13 P O14
|
|
BOND O12 H12 O11 C1
|
|
! Glycerol Backbone
|
|
BOND C1 HA C1 HB C1 C2
|
|
BOND C2 HS C2 C3 C2 O21
|
|
BOND C3 HX C3 HY C3 O31
|
|
! Chain #2
|
|
BOND O21 C21
|
|
BOND C21 C22
|
|
DOUBLE C21 O22
|
|
BOND C22 H2R C22 H2S C22 C23
|
|
BOND C23 H3R C23 H3S C23 C24
|
|
BOND C24 H4R C24 H4S C24 C25
|
|
BOND C25 H5R C25 H5S C25 C26
|
|
BOND C26 H6R C26 H6S C26 C27
|
|
BOND C27 H7R C27 H7S C27 C28
|
|
BOND C28 H8R C28 H8S C28 C29
|
|
BOND C29 H9R C29 H9S C29 C210
|
|
BOND C210 H10R C210 H10S C210 C211
|
|
BOND C211 H11R C211 H11S C211 C212
|
|
BOND C212 H12R C212 H12S C212 C213
|
|
BOND C213 H13R C213 H13S C213 C214
|
|
BOND C214 H14R C214 H14S C214 C215
|
|
BOND C215 H15R C215 H15S C215 C216
|
|
BOND C216 H16R C216 H16S C216 C217
|
|
BOND C217 H17R C217 H17S C217 C218
|
|
BOND C218 H18R C218 H18S C218 H18T
|
|
! Chain #3
|
|
BOND O31 C31
|
|
BOND C31 C32
|
|
DOUBLE C31 O32
|
|
BOND C32 H2X C32 H2Y C32 C33
|
|
BOND C33 H3X C33 H3Y C33 C34
|
|
BOND C34 H4X C34 H4Y C34 C35
|
|
BOND C35 H5X C35 H5Y C35 C36
|
|
BOND C36 H6X C36 H6Y C36 C37
|
|
BOND C37 H7X C37 H7Y C37 C38
|
|
BOND C38 H8X C38 H8Y C38 C39
|
|
BOND C39 H9X C39 H9Y C39 C310
|
|
BOND C310 H10X C310 H10Y C310 C311
|
|
BOND C311 H11X C311 H11Y C311 C312
|
|
BOND C312 H12X C312 H12Y C312 C313
|
|
BOND C313 H13X C313 H13Y C313 C314
|
|
BOND C314 H14X C314 H14Y C314 C315
|
|
BOND C315 H15X C315 H15Y C315 C316
|
|
BOND C316 H16X C316 H16Y C316 C317
|
|
BOND C317 H17X C317 H17Y C317 C318
|
|
BOND C318 H18X C318 H18Y C318 H18Z
|
|
|
|
IMPR C21 O21 C22 O22 C31 O31 C32 O32
|
|
|
|
!IC table from IC generate, minimized geometry
|
|
IC O11 P O12 H12 1.5797 106.19 -174.43 105.34 0.9597
|
|
IC O12 O11 *P O13 1.5645 106.19 112.41 111.47 1.4708
|
|
IC O12 O11 *P O14 1.5645 106.19 -112.06 111.74 1.4720
|
|
IC O12 P O11 C1 1.5645 106.19 -73.73 119.29 1.4309
|
|
IC P O11 C1 C2 1.5797 119.29 -163.52 110.54 1.5550
|
|
IC C2 O11 *C1 HA 1.5550 110.54 -121.71 110.85 1.1135
|
|
IC HA O11 *C1 HB 1.1135 110.85 -120.19 110.56 1.1179
|
|
IC O11 C1 C2 C3 1.4309 110.54 30.10 110.38 1.5588
|
|
IC C3 C1 *C2 O21 1.5588 110.38 120.44 109.26 1.4433
|
|
IC C3 C1 *C2 HS 1.5588 110.38 -117.04 108.90 1.1156
|
|
IC C1 C2 O21 C21 1.5550 109.26 70.02 113.24 1.3201
|
|
IC C2 O21 C21 C22 1.4433 113.24 -160.90 109.65 1.5271
|
|
IC C22 O21 *C21 O22 1.5271 109.65 179.14 126.45 1.2176
|
|
IC O21 C21 C22 C23 1.3201 109.65 58.21 112.49 1.5469
|
|
IC C23 C21 *C22 H2R 1.5469 112.49 -122.89 108.71 1.1070
|
|
IC H2R C21 *C22 H2S 1.1070 108.71 -117.07 106.43 1.1101
|
|
IC C1 C2 C3 O31 1.5550 110.38 173.23 114.24 1.4483
|
|
IC O31 C2 *C3 HX 1.4483 114.24 -119.90 106.40 1.1131
|
|
IC HX C2 *C3 HY 1.1131 106.40 -114.40 108.90 1.1153
|
|
IC C2 C3 O31 C31 1.5588 114.24 79.01 114.95 1.3247
|
|
IC C3 O31 C31 C32 1.4483 114.95 171.52 108.44 1.5301
|
|
IC C32 O31 *C31 O32 1.5301 108.44 -177.69 126.56 1.2146
|
|
IC O31 C31 C32 C33 1.3247 108.44 176.71 113.03 1.5469
|
|
IC C33 C31 *C32 H2X 1.5469 113.03 120.38 106.81 1.1102
|
|
IC H2X C31 *C32 H2Y 1.1102 106.81 116.90 108.49 1.1084
|
|
IC C21 C22 C23 C24 1.5271 112.49 164.67 111.95 1.5352
|
|
IC C24 C22 *C23 H3R 1.5352 111.95 122.59 109.31 1.1129
|
|
IC H3R C22 *C23 H3S 1.1129 109.31 117.45 110.08 1.1159
|
|
IC C22 C23 C24 C25 1.5469 111.95 172.97 113.75 1.5391
|
|
IC C25 C23 *C24 H4R 1.5391 113.75 -122.90 109.75 1.1116
|
|
IC H4R C23 *C24 H4S 1.1116 109.75 -116.47 107.71 1.1141
|
|
IC C23 C24 C25 C26 1.5352 113.75 -106.03 113.30 1.5384
|
|
IC C26 C24 *C25 H5R 1.5384 113.30 -119.17 108.03 1.1144
|
|
IC H5R C24 *C25 H5S 1.1144 108.03 -116.83 110.12 1.1126
|
|
IC C24 C25 C26 C27 1.5391 113.30 72.13 113.44 1.5358
|
|
IC C27 C25 *C26 H6R 1.5358 113.44 -122.40 108.19 1.1118
|
|
IC H6R C25 *C26 H6S 1.1118 108.19 -116.74 109.22 1.1131
|
|
IC C25 C26 C27 C28 1.5384 113.44 -170.55 113.87 1.5387
|
|
IC C28 C26 *C27 H7R 1.5387 113.87 122.06 109.68 1.1107
|
|
IC H7R C26 *C27 H7S 1.1107 109.68 116.15 108.48 1.1137
|
|
IC C26 C27 C28 C29 1.5358 113.87 64.07 114.80 1.5443
|
|
IC C29 C27 *C28 H8R 1.5443 114.80 -122.62 109.09 1.1125
|
|
IC H8R C27 *C28 H8S 1.1125 109.09 -116.13 108.08 1.1138
|
|
IC C27 C28 C29 C210 1.5387 114.80 48.45 116.66 1.5478
|
|
IC C210 C28 *C29 H9R 1.5478 116.66 123.25 108.70 1.1122
|
|
IC H9R C28 *C29 H9S 1.1122 108.70 115.69 107.76 1.1136
|
|
IC C28 C29 C210 C211 1.5443 116.66 67.81 115.63 1.5897
|
|
IC C211 C29 *C21 H10R 6.2419 20.94 73.41 9.77 5.3549
|
|
IC H10R C29 *C21 H10S 5.3549 9.77 -15.73 17.13 6.9218
|
|
IC C29 C210 C211 C212 1.5478 115.63 -121.19 128.44 1.5929
|
|
IC C212 C210 *C21 H11R 5.2086 26.76 38.87 16.82 5.9507
|
|
IC H11R C210 *C21 H11S 5.9507 16.82 -76.03 16.59 5.9467
|
|
IC C210 C211 C212 C213 1.5897 128.44 116.88 115.59 1.5460
|
|
IC C213 C211 *C21 H12R 5.6140 25.18 58.38 20.70 5.5387
|
|
IC H12R C211 *C21 H12S 5.5387 20.70 -23.71 8.19 4.1444
|
|
IC C211 C212 C213 C214 1.5929 115.59 59.27 116.27 1.5932
|
|
IC C214 C212 *C21 H13R 7.1806 16.87 12.79 24.10 5.1670
|
|
IC H13R C212 *C21 H13S 5.1670 24.10 -47.73 23.38 5.4912
|
|
IC C212 C213 C214 C215 1.5460 116.27 -11.59 131.59 1.5907
|
|
IC C215 C213 *C21 H14R 8.3796 7.41 96.21 6.34 7.2569
|
|
IC H14R C213 *C21 H14S 7.2569 6.34 -148.46 11.05 6.9654
|
|
IC C213 C214 C215 C216 1.5932 131.59 -120.65 114.14 1.5448
|
|
IC C216 C214 *C21 H15R 9.5243 8.30 -91.04 9.60 8.9278
|
|
IC H15R C214 *C21 H15S 8.9278 9.60 45.04 15.22 8.1472
|
|
IC C214 C215 C216 C217 1.5907 114.14 85.86 115.64 1.5401
|
|
IC C217 C215 *C21 H16R 9.5729 14.90 4.74 3.69 10.4656
|
|
IC H16R C215 *C21 H16S 10.4656 3.69 53.52 10.95 9.7008
|
|
IC C215 C216 C217 C218 1.5448 115.64 65.88 114.51 1.5325
|
|
IC C218 C216 *C21 H17R 9.8439 15.22 49.81 11.06 10.5025
|
|
IC H17R C216 *C21 H17S 10.5025 11.06 -1.62 12.80 8.7371
|
|
IC C216 C217 C218 H18R 1.5401 114.51 176.03 110.41 1.1110
|
|
IC H18R C217 *C21 H18S 10.1477 12.27 -48.04 10.43 10.7485
|
|
IC H18R C217 *C21 H18T 10.1477 12.27 -39.05 13.08 9.0334
|
|
IC C31 C32 C33 C34 1.5301 113.03 167.20 111.36 1.5341
|
|
IC C34 C32 *C33 H3X 1.5341 111.36 121.73 109.34 1.1131
|
|
IC H3X C32 *C33 H3Y 1.1131 109.34 118.01 110.38 1.1147
|
|
IC C32 C33 C34 C35 1.5469 111.36 171.01 114.15 1.5383
|
|
IC C35 C33 *C34 H4X 1.5383 114.15 -121.40 108.37 1.1115
|
|
IC H4X C33 *C34 H4Y 1.1115 108.37 -116.15 108.73 1.1133
|
|
IC C33 C34 C35 C36 1.5341 114.15 -114.73 112.49 1.5380
|
|
IC C36 C34 *C35 H5X 1.5380 112.49 -119.62 108.26 1.1141
|
|
IC H5X C34 *C35 H5Y 1.1141 108.26 -117.23 110.26 1.1120
|
|
IC C34 C35 C36 C37 1.5383 112.49 71.99 113.19 1.5373
|
|
IC C37 C35 *C36 H6X 1.5373 113.19 -121.94 107.90 1.1120
|
|
IC H6X C35 *C36 H6Y 1.1120 107.90 -116.61 109.68 1.1127
|
|
IC C35 C36 C37 C38 1.5380 113.19 -162.68 113.80 1.5396
|
|
IC C38 C36 *C37 H7X 1.5396 113.80 -121.51 108.07 1.1136
|
|
IC H7X C36 *C37 H7Y 1.1136 108.07 -115.90 109.83 1.1105
|
|
IC C36 C37 C38 C39 1.5373 113.80 70.35 114.82 1.5425
|
|
IC C39 C37 *C38 H8X 1.5425 114.82 -122.75 108.79 1.1126
|
|
IC H8X C37 *C38 H8Y 1.1126 108.79 -116.58 108.25 1.1140
|
|
IC C37 C38 C39 C310 1.5396 114.82 60.49 113.57 1.5385
|
|
IC C310 C38 *C39 H9X 1.5385 113.57 120.45 108.34 1.1133
|
|
IC H9X C38 *C39 H9Y 1.1133 108.34 116.82 109.63 1.1110
|
|
IC C38 C39 C310 C311 1.5425 113.57 173.52 114.38 1.5399
|
|
IC C311 C39 *C31 H10X 6.7016 21.46 -57.76 17.39 6.2598
|
|
IC H10X C39 *C31 H10Y 6.2598 17.39 47.74 7.84 5.0407
|
|
IC C39 C310 C311 C312 1.5385 114.38 62.05 115.18 1.5396
|
|
IC C312 C310 *C31 H11X 6.9383 21.80 -51.47 20.06 6.2696
|
|
IC H11X C310 *C31 H11Y 6.2696 20.06 6.02 11.84 7.7484
|
|
IC C310 C311 C312 C313 1.5399 115.18 50.74 113.69 1.5375
|
|
IC C313 C311 *C31 H12X 5.8370 22.37 -32.36 16.30 7.5029
|
|
IC H12X C311 *C31 H12Y 7.5029 16.30 50.67 15.33 7.7267
|
|
IC C311 C312 C313 C314 1.5396 113.69 166.12 114.62 1.5387
|
|
IC C314 C312 *C31 H13X 6.5349 21.89 -32.48 8.99 4.9693
|
|
IC H13X C312 *C31 H13Y 4.9693 8.99 90.03 15.83 5.6291
|
|
IC C312 C313 C314 C315 1.5375 114.62 51.45 115.05 1.5374
|
|
IC C315 C313 *C31 H14X 7.9249 13.01 -10.79 20.99 6.0127
|
|
IC H14X C313 *C31 H14Y 6.0127 20.99 -43.36 17.72 6.8063
|
|
IC C313 C314 C315 C316 1.5387 115.05 59.49 113.96 1.5353
|
|
IC C316 C314 *C31 H15X 8.1062 16.13 -66.55 7.37 8.4746
|
|
IC H15X C314 *C31 H15Y 8.4746 7.37 131.44 5.84 8.5742
|
|
IC C314 C315 C316 C317 1.5374 113.96 176.07 112.07 1.5340
|
|
IC C317 C315 *C31 H16X 9.6136 12.53 -19.17 15.89 7.6174
|
|
IC H16X C315 *C31 H16Y 7.6174 15.89 49.91 15.88 7.8275
|
|
IC C315 C316 C317 C318 1.5353 112.07 -178.55 113.54 1.5302
|
|
IC C318 C316 *C31 H17X 10.1212 10.03 -94.87 6.43 10.0200
|
|
IC H17X C316 *C31 H17Y 10.0200 6.43 -150.77 4.06 10.1726
|
|
IC C316 C317 C318 H18X 1.5340 113.54 -179.77 110.50 1.1113
|
|
IC H18X C317 *C31 H18Y 11.2278 8.12 -19.71 12.88 9.7821
|
|
IC H18X C317 *C31 H18Z 11.2278 8.12 28.91 12.69 9.9307
|
|
|
|
RESI DSPG -1.00 ! 2,3-distearoyl-D-glycero-1-Phosphatidylglycerol
|
|
!
|
|
! R1 - CH2
|
|
! |
|
|
! R2 - CH
|
|
! |
|
|
! CH2 - PO4 - CH2 - CH(OH) - CH2OH
|
|
!
|
|
! Polar Head and glycerol backbone
|
|
GROUP !
|
|
ATOM C13 CTL2 0.05 !
|
|
ATOM H13A HAL2 0.09 ! H13A
|
|
ATOM H13B HAL2 0.09 ! |
|
|
ATOM OC3 OHL -0.65 ! |
|
|
ATOM HO3 HOL 0.42 ! H13B--C13---OC3--HO3
|
|
GROUP ! |
|
|
ATOM C12 CTL1 0.14 ! |
|
|
ATOM H12A HAL1 0.09 ! |
|
|
ATOM OC2 OHL -0.65 ! H12A--C12---OC2--HO2
|
|
ATOM HO2 HOL 0.42 ! |
|
|
GROUP ! | alpha5
|
|
ATOM C11 CTL2 -0.08 ! |
|
|
ATOM H11A HAL2 0.09 ! H11A--C11---H11B
|
|
ATOM H11B HAL2 0.09 ! | alpha4
|
|
ATOM P PL 1.50 ! (-) O13 O12
|
|
ATOM O13 O2L -0.78 ! \ / alpha3
|
|
ATOM O14 O2L -0.78 ! P (+)
|
|
ATOM O12 OSLP -0.57 ! / \ alpha2
|
|
ATOM O11 OSLP -0.57 ! (-) O14 O11
|
|
ATOM C1 CTL2 -0.08 ! | alpha1
|
|
ATOM HA HAL2 0.09 ! HA---C1---HB
|
|
ATOM HB HAL2 0.09 ! | theta1
|
|
GROUP ! |
|
|
ATOM C2 CTL1 0.17 ! HS---C2--------------
|
|
ATOM HS HAL1 0.09 ! | beta1 |
|
|
ATOM O21 OSL -0.49 ! O22 O21 theta3
|
|
ATOM C21 CL 0.90 ! \\ / beta2 |
|
|
ATOM O22 OBL -0.63 ! C21 |
|
|
ATOM C22 CTL2 -0.22 ! | beta3 |
|
|
ATOM H2R HAL2 0.09 ! H2R---C22---H2S |
|
|
ATOM H2S HAL2 0.09 ! | |
|
|
GROUP ! | beta4 |
|
|
ATOM C3 CTL2 0.08 ! | |
|
|
ATOM HX HAL2 0.09 ! | HX---C3---HY
|
|
ATOM HY HAL2 0.09 ! | | gamma1
|
|
ATOM O31 OSL -0.49 ! | O32 O31
|
|
ATOM C31 CL 0.90 ! | \\ / gamma2
|
|
ATOM O32 OBL -0.63 ! | C31
|
|
ATOM C32 CTL2 -0.22 ! | | gamma3
|
|
ATOM H2X HAL2 0.09 ! | H2X---C32---H2Y
|
|
ATOM H2Y HAL2 0.09 ! | |
|
|
GROUP ! | | gamma4
|
|
ATOM C23 CTL2 -0.18 ! | |
|
|
ATOM H3R HAL2 0.09 ! H3R ---C23---H3S
|
|
ATOM H3S HAL2 0.09 ! | |
|
|
GROUP !
|
|
ATOM C24 CTL2 -0.18 ! |
|
|
ATOM H4R HAL2 0.09 ! H4R ---C24---H4S |
|
|
ATOM H4S HAL2 0.09 ! |
|
|
GROUP !
|
|
ATOM C25 CTL2 -0.18 ! | |
|
|
ATOM H5R HAL2 0.09 ! H5R ---C25---H5S
|
|
ATOM H5S HAL2 0.09 ! | |
|
|
GROUP !
|
|
ATOM C26 CTL2 -0.18 ! |
|
|
ATOM H6R HAL2 0.09 ! H6R ---C26---H6S |
|
|
ATOM H6S HAL2 0.09 ! |
|
|
GROUP !
|
|
ATOM C27 CTL2 -0.18 ! | |
|
|
ATOM H7R HAL2 0.09 ! H7R ---C27---H7S
|
|
ATOM H7S HAL2 0.09 ! | |
|
|
GROUP !
|
|
ATOM C28 CTL2 -0.18 ! |
|
|
ATOM H8R HAL2 0.09 ! H8R ---C28---H8S |
|
|
ATOM H8S HAL2 0.09 ! |
|
|
GROUP !
|
|
ATOM C29 CTL2 -0.18 ! | |
|
|
ATOM H9R HAL2 0.09 ! H9R ---C29---H9S
|
|
ATOM H9S HAL2 0.09 ! | |
|
|
GROUP !
|
|
ATOM C210 CTL2 -0.18 ! |
|
|
ATOM H10R HAL2 0.09 ! H10R---C210--H10S |
|
|
ATOM H10S HAL2 0.09 ! |
|
|
GROUP !
|
|
ATOM C211 CTL2 -0.18 ! | |
|
|
ATOM H11R HAL2 0.09 ! H11R---C211--H11S
|
|
ATOM H11S HAL2 0.09 ! | |
|
|
GROUP !
|
|
ATOM C212 CTL2 -0.18 ! |
|
|
ATOM H12R HAL2 0.09 ! H12R---C212--H12S |
|
|
ATOM H12S HAL2 0.09 ! |
|
|
GROUP !
|
|
ATOM C213 CTL2 -0.18 ! | |
|
|
ATOM H13R HAL2 0.09 ! H13R---C213--H13S
|
|
ATOM H13S HAL2 0.09 ! | |
|
|
GROUP !
|
|
ATOM C214 CTL2 -0.18 ! | |
|
|
ATOM H14R HAL2 0.09 ! H14R---C214--H14S
|
|
ATOM H14S HAL2 0.09 ! | |
|
|
GROUP !
|
|
ATOM C215 CTL2 -0.18 ! | |
|
|
ATOM H15R HAL2 0.09 ! H15R---C215--H15S
|
|
ATOM H15S HAL2 0.09 ! | |
|
|
GROUP !
|
|
ATOM C216 CTL2 -0.18 ! | |
|
|
ATOM H16R HAL2 0.09 ! H16R---C216--H16S
|
|
ATOM H16S HAL2 0.09 ! | |
|
|
GROUP !
|
|
ATOM C217 CTL2 -0.18 ! | |
|
|
ATOM H17R HAL2 0.09 ! H17R---C217--H17S
|
|
ATOM H17S HAL2 0.09 ! | |
|
|
GROUP !
|
|
ATOM C218 CTL3 -0.27 ! |
|
|
ATOM H18R HAL3 0.09 ! H18R---C218--H18S |
|
|
ATOM H18S HAL3 0.09 ! |
|
|
ATOM H18T HAL3 0.09 ! H18T |
|
|
GROUP !
|
|
ATOM C33 CTL2 -0.18 ! |
|
|
ATOM H3X HAL2 0.09 ! H3X ---C33---H3Y
|
|
ATOM H3Y HAL2 0.09 ! |
|
|
GROUP !
|
|
ATOM C34 CTL2 -0.18 ! |
|
|
ATOM H4X HAL2 0.09 ! H4X ---C34---H4Y
|
|
ATOM H4Y HAL2 0.09 ! |
|
|
GROUP !
|
|
ATOM C35 CTL2 -0.18 ! |
|
|
ATOM H5X HAL2 0.09 ! H5X ---C35---H5Y
|
|
ATOM H5Y HAL2 0.09 ! |
|
|
GROUP !
|
|
ATOM C36 CTL2 -0.18 ! |
|
|
ATOM H6X HAL2 0.09 ! H6X ---C36---H6Y
|
|
ATOM H6Y HAL2 0.09 ! |
|
|
GROUP !
|
|
ATOM C37 CTL2 -0.18 ! |
|
|
ATOM H7X HAL2 0.09 ! H7X ---C37---H7Y
|
|
ATOM H7Y HAL2 0.09 ! |
|
|
GROUP !
|
|
ATOM C38 CTL2 -0.18 ! |
|
|
ATOM H8X HAL2 0.09 ! H8X ---C38---H8Y
|
|
ATOM H8Y HAL2 0.09 ! |
|
|
GROUP !
|
|
ATOM C39 CTL2 -0.18 ! |
|
|
ATOM H9X HAL2 0.09 ! H9X ---C39---H9Y
|
|
ATOM H9Y HAL2 0.09 ! |
|
|
GROUP !
|
|
ATOM C310 CTL2 -0.18 ! |
|
|
ATOM H10X HAL2 0.09 ! H10X---C310--H10Y
|
|
ATOM H10Y HAL2 0.09 ! |
|
|
GROUP !
|
|
ATOM C311 CTL2 -0.18 ! |
|
|
ATOM H11X HAL2 0.09 ! H11X---C311--H11Y
|
|
ATOM H11Y HAL2 0.09 ! |
|
|
GROUP !
|
|
ATOM C312 CTL2 -0.18 ! |
|
|
ATOM H12X HAL2 0.09 ! H12X---C312--H12Y
|
|
ATOM H12Y HAL2 0.09 ! |
|
|
GROUP !
|
|
ATOM C313 CTL2 -0.18 ! |
|
|
ATOM H13X HAL2 0.09 ! H13X---C313--H13Y
|
|
ATOM H13Y HAL2 0.09 ! |
|
|
GROUP !
|
|
ATOM C314 CTL2 -0.18 ! |
|
|
ATOM H14X HAL2 0.09 ! H14X---C314--H14Y
|
|
ATOM H14Y HAL2 0.09 ! |
|
|
GROUP !
|
|
ATOM C315 CTL2 -0.18 ! |
|
|
ATOM H15X HAL2 0.09 ! H15X---C315--H15Y
|
|
ATOM H15Y HAL2 0.09 ! |
|
|
GROUP !
|
|
ATOM C316 CTL2 -0.18 ! |
|
|
ATOM H16X HAL2 0.09 ! H16X---C316--H16Y
|
|
ATOM H16Y HAL2 0.09 ! |
|
|
GROUP !
|
|
ATOM C317 CTL2 -0.18 ! |
|
|
ATOM H17X HAL2 0.09 ! H17X---C317--H17Y
|
|
ATOM H17Y HAL2 0.09 ! |
|
|
GROUP !
|
|
ATOM C318 CTL3 -0.27 ! |
|
|
ATOM H18X HAL3 0.09 ! H18X---C318--H18Y
|
|
ATOM H18Y HAL3 0.09 ! |
|
|
ATOM H18Z HAL3 0.09 ! H18Z
|
|
|
|
! Polar Head
|
|
BOND HO3 OC3 OC3 C13 C13 H13A C13 H13B C13 C12
|
|
BOND HO2 OC2 OC2 C12 C12 H12A C12 C11
|
|
BOND C11 H11A C11 H11B C11 O12 O11 C1
|
|
BOND O12 P P O11 P O13 P O14
|
|
! Glycerol Backbone
|
|
BOND C1 HA C1 HB C1 C2
|
|
BOND C2 HS C2 C3 C2 O21
|
|
BOND C3 HX C3 HY C3 O31
|
|
! Chain #2
|
|
BOND O21 C21
|
|
BOND C21 C22
|
|
DOUBLE C21 O22
|
|
BOND C22 H2R C22 H2S C22 C23
|
|
BOND C23 H3R C23 H3S C23 C24
|
|
BOND C24 H4R C24 H4S C24 C25
|
|
BOND C25 H5R C25 H5S C25 C26
|
|
BOND C26 H6R C26 H6S C26 C27
|
|
BOND C27 H7R C27 H7S C27 C28
|
|
BOND C28 H8R C28 H8S C28 C29
|
|
BOND C29 H9R C29 H9S C29 C210
|
|
BOND C210 H10R C210 H10S C210 C211
|
|
BOND C211 H11R C211 H11S C211 C212
|
|
BOND C212 H12R C212 H12S C212 C213
|
|
BOND C213 H13R C213 H13S C213 C214
|
|
BOND C214 H14R C214 H14S C214 C215
|
|
BOND C215 H15R C215 H15S C215 C216
|
|
BOND C216 H16R C216 H16S C216 C217
|
|
BOND C217 H17R C217 H17S C217 C218
|
|
BOND C218 H18R C218 H18S C218 H18T
|
|
! Chain #3
|
|
BOND O31 C31
|
|
BOND C31 C32
|
|
DOUBLE C31 O32
|
|
BOND C32 H2X C32 H2Y C32 C33
|
|
BOND C33 H3X C33 H3Y C33 C34
|
|
BOND C34 H4X C34 H4Y C34 C35
|
|
BOND C35 H5X C35 H5Y C35 C36
|
|
BOND C36 H6X C36 H6Y C36 C37
|
|
BOND C37 H7X C37 H7Y C37 C38
|
|
BOND C38 H8X C38 H8Y C38 C39
|
|
BOND C39 H9X C39 H9Y C39 C310
|
|
BOND C310 H10X C310 H10Y C310 C311
|
|
BOND C311 H11X C311 H11Y C311 C312
|
|
BOND C312 H12X C312 H12Y C312 C313
|
|
BOND C313 H13X C313 H13Y C313 C314
|
|
BOND C314 H14X C314 H14Y C314 C315
|
|
BOND C315 H15X C315 H15Y C315 C316
|
|
BOND C316 H16X C316 H16Y C316 C317
|
|
BOND C317 H17X C317 H17Y C317 C318
|
|
BOND C318 H18X C318 H18Y C318 H18Z
|
|
|
|
IMPR C21 O21 C22 O22 C31 O31 C32 O32
|
|
|
|
!IC table from IC generate, minimized geometry
|
|
IC C13 C12 C11 O12 1.5527 114.46 177.24 109.46 1.4326
|
|
IC OC3 C13 C12 C11 1.4270 111.73 -65.37 114.46 1.5449
|
|
IC OC3 C12 *C13 H13A 1.4270 111.73 121.66 109.71 1.1109
|
|
IC OC3 C12 *C13 H13B 1.4270 111.73 -119.89 108.39 1.1123
|
|
IC C12 C13 OC3 HO3 1.5527 111.73 -30.89 102.85 0.9681
|
|
IC C11 C13 *C12 OC2 1.5449 114.46 121.77 110.89 1.4224
|
|
IC OC2 C13 *C12 H12A 1.4224 110.89 118.35 108.37 1.1141
|
|
IC C13 C12 OC2 HO2 1.5527 110.89 -158.95 100.56 0.9714
|
|
IC O12 C12 *C11 H11A 1.4326 109.46 -120.59 109.31 1.1146
|
|
IC H11A C12 *C11 H11B 1.1146 109.31 -117.47 107.92 1.1167
|
|
IC C12 C11 O12 P 1.5449 109.46 163.97 118.76 1.5886
|
|
IC C11 O12 P O11 1.4326 118.76 156.86 101.13 1.5890
|
|
IC O11 O12 *P O13 1.5890 101.13 -114.16 108.58 1.4783
|
|
IC O11 O12 *P O14 1.5890 101.13 115.79 109.11 1.4764
|
|
IC O12 P O11 C1 1.5886 101.13 -60.17 117.54 1.4310
|
|
IC P O11 C1 C2 1.5890 117.54 176.83 111.12 1.5541
|
|
IC C2 O11 *C1 HA 1.5541 111.12 -121.22 111.69 1.1155
|
|
IC HA O11 *C1 HB 1.1155 111.69 -120.21 109.38 1.1164
|
|
IC O11 C1 C2 C3 1.4310 111.12 34.34 111.18 1.5587
|
|
IC C3 C1 *C2 O21 1.5587 111.18 120.62 108.83 1.4440
|
|
IC C3 C1 *C2 HS 1.5587 111.18 -117.18 108.49 1.1160
|
|
IC C1 C2 O21 C21 1.5541 108.83 70.02 113.21 1.3230
|
|
IC C2 O21 C21 C22 1.4440 113.21 -161.00 109.96 1.5276
|
|
IC C22 O21 *C21 O22 1.5276 109.96 179.03 126.20 1.2172
|
|
IC O21 C21 C22 C23 1.3230 109.96 58.21 112.90 1.5482
|
|
IC C23 C21 *C22 H2R 1.5482 112.90 -122.94 108.49 1.1076
|
|
IC H2R C21 *C22 H2S 1.1076 108.49 -117.04 106.39 1.1108
|
|
IC C1 C2 C3 O31 1.5541 111.18 179.77 113.62 1.4493
|
|
IC O31 C2 *C3 HX 1.4493 113.62 -119.97 106.73 1.1125
|
|
IC HX C2 *C3 HY 1.1125 106.73 -114.77 109.12 1.1154
|
|
IC C2 C3 O31 C31 1.5587 113.62 80.60 114.51 1.3266
|
|
IC C3 O31 C31 C32 1.4493 114.51 174.48 109.12 1.5298
|
|
IC C32 O31 *C31 O32 1.5298 109.12 -178.62 126.32 1.2152
|
|
IC O31 C31 C32 C33 1.3266 109.12 -178.76 111.83 1.5528
|
|
IC C33 C31 *C32 H2X 1.5528 111.83 120.53 107.45 1.1094
|
|
IC H2X C31 *C32 H2Y 1.1094 107.45 117.20 107.94 1.1083
|
|
IC C21 C22 C23 C24 1.5276 112.90 164.78 111.90 1.5369
|
|
IC C24 C22 *C23 H3R 1.5369 111.90 -120.33 110.35 1.1155
|
|
IC H3R C22 *C23 H3S 1.1155 110.35 -117.56 109.07 1.1129
|
|
IC C22 C23 C24 C25 1.5482 111.90 169.91 114.04 1.5408
|
|
IC C25 C23 *C24 H4R 1.5408 114.04 -122.16 109.32 1.1123
|
|
IC H4R C23 *C24 H4S 1.1123 109.32 -116.31 108.21 1.1136
|
|
IC C23 C24 C25 C26 1.5369 114.04 -112.58 113.07 1.5394
|
|
IC C26 C24 *C25 H5R 1.5394 113.07 -119.77 108.32 1.1139
|
|
IC H5R C24 *C25 H5S 1.1139 108.32 -117.09 110.18 1.1120
|
|
IC C24 C25 C26 C27 1.5408 113.07 71.79 113.03 1.5375
|
|
IC C27 C25 *C26 H6R 1.5375 113.03 -122.37 107.70 1.1101
|
|
IC H6R C25 *C26 H6S 1.1101 107.70 -116.14 109.88 1.1125
|
|
IC C25 C26 C27 C28 1.5394 113.03 -146.71 114.97 1.5414
|
|
IC C28 C26 *C27 H7R 1.5414 114.97 -123.08 108.51 1.1127
|
|
IC H7R C26 *C27 H7S 1.1127 108.51 -114.67 108.99 1.1079
|
|
IC C26 C27 C28 C29 1.5375 114.97 64.54 115.43 1.5450
|
|
IC C29 C27 *C28 H8R 1.5450 115.43 -122.27 108.43 1.1126
|
|
IC H8R C27 *C28 H8S 1.1126 108.43 -115.77 108.15 1.1118
|
|
IC C27 C28 C29 C210 1.5414 115.43 57.12 116.34 1.5438
|
|
IC C210 C28 *C29 H9R 1.5438 116.34 124.04 109.60 1.1116
|
|
IC H9R C28 *C29 H9S 1.1116 109.60 115.33 107.40 1.1129
|
|
IC C28 C29 C210 C211 1.5450 116.34 92.22 115.61 1.5403
|
|
IC C211 C29 *C21 H10R 5.8194 23.60 62.38 17.36 5.2844
|
|
IC H10R C29 *C21 H10S 5.2844 17.36 -89.76 5.85 4.3730
|
|
IC C29 C210 C211 C212 1.5438 115.61 -65.13 115.67 1.5370
|
|
IC C212 C210 *C21 H11R 6.3127 23.97 47.46 23.65 5.2335
|
|
IC H11R C210 *C21 H11S 5.2335 23.65 4.21 15.19 6.7920
|
|
IC C210 C211 C212 C213 1.5403 115.67 -57.02 114.10 1.5383
|
|
IC C213 C211 *C21 H12R 5.4602 26.20 34.13 17.02 6.8947
|
|
IC H12R C211 *C21 H12S 6.8947 17.02 -53.67 15.32 7.1404
|
|
IC C211 C212 C213 C214 1.5370 114.10 -170.17 114.14 1.5389
|
|
IC C214 C212 *C21 H13R 6.4689 23.27 23.30 14.36 4.5967
|
|
IC H13R C212 *C21 H13S 4.5967 14.36 -71.97 18.83 5.2276
|
|
IC C212 C213 C214 C215 1.5383 114.14 -44.39 114.15 1.5345
|
|
IC C215 C213 *C21 H14R 7.8518 8.47 10.62 20.04 6.2242
|
|
IC H14R C213 *C21 H14S 6.2242 20.04 48.89 16.88 6.7112
|
|
IC C213 C214 C215 C216 1.5389 114.15 -174.08 112.75 1.5347
|
|
IC C216 C214 *C21 H15R 8.9073 5.78 -75.89 13.30 7.8767
|
|
IC H15R C214 *C21 H15S 7.8767 13.30 -64.58 8.92 8.3139
|
|
IC C214 C215 C216 C217 1.5345 112.75 -164.48 113.10 1.5367
|
|
IC C217 C215 *C21 H16R 10.3283 4.19 33.88 12.99 8.9106
|
|
IC H16R C215 *C21 H16S 8.9106 12.99 -52.55 13.37 8.8213
|
|
IC C215 C216 C217 C218 1.5347 113.10 -57.86 114.48 1.5326
|
|
IC C218 C216 *C21 H17R 10.7276 10.74 -75.19 8.10 10.5809
|
|
IC H17R C216 *C21 H17S 10.5809 8.10 -166.85 1.09 11.0629
|
|
IC C216 C217 C218 H18R 1.5367 114.48 -177.64 110.43 1.1110
|
|
IC H18R C217 *C21 H18S 11.8109 8.33 -11.59 12.22 10.2196
|
|
IC H18R C217 *C21 H18T 11.8109 8.33 35.94 11.83 10.6434
|
|
IC C31 C32 C33 C34 1.5298 111.83 170.63 114.27 1.5918
|
|
IC C34 C32 *C33 H3X 1.5918 114.27 123.49 109.22 1.1134
|
|
IC H3X C32 *C33 H3Y 1.1134 109.22 116.29 107.65 1.1173
|
|
IC C32 C33 C34 C35 1.5528 114.27 116.49 127.65 1.5940
|
|
IC C35 C33 *C34 H4X 1.5940 127.65 -69.94 79.89 1.1249
|
|
IC H4X C33 *C34 H4Y 1.1249 79.89 142.61 81.15 1.1349
|
|
IC C33 C34 C35 C36 1.5918 127.65 -121.62 114.80 1.5445
|
|
IC C36 C34 *C35 H5X 1.5445 114.80 -118.03 107.93 1.1160
|
|
IC H5X C34 *C35 H5Y 1.1160 107.93 -117.35 110.21 1.1110
|
|
IC C34 C35 C36 C37 1.5940 114.80 84.08 114.55 1.5394
|
|
IC C37 C35 *C36 H6X 1.5394 114.55 -122.72 108.07 1.1131
|
|
IC H6X C35 *C36 H6Y 1.1131 108.07 -116.55 109.08 1.1134
|
|
IC C35 C36 C37 C38 1.5445 114.55 -167.23 112.81 1.5386
|
|
IC C38 C36 *C37 H7X 1.5386 112.81 -123.16 110.28 1.1112
|
|
IC H7X C36 *C37 H7Y 1.1112 110.28 -116.30 107.95 1.1075
|
|
IC C36 C37 C38 C39 1.5394 112.81 158.78 114.66 1.5421
|
|
IC C39 C37 *C38 H8X 1.5421 114.66 -121.91 109.39 1.1095
|
|
IC H8X C37 *C38 H8Y 1.1095 109.39 -115.53 108.69 1.1126
|
|
IC C37 C38 C39 C310 1.5386 114.66 -53.13 117.06 1.5456
|
|
IC C310 C38 *C39 H9X 1.5456 117.06 121.00 107.46 1.1144
|
|
IC H9X C38 *C39 H9Y 1.1144 107.46 115.86 108.70 1.1131
|
|
IC C38 C39 C310 C311 1.5421 117.06 -66.60 116.96 1.5427
|
|
IC C311 C39 *C31 H10X 5.8851 20.92 -58.96 17.59 6.5549
|
|
IC H10X C39 *C31 H10Y 6.5549 17.59 -22.07 8.84 5.0878
|
|
IC C39 C310 C311 C312 1.5456 116.96 73.83 115.78 1.5387
|
|
IC C312 C310 *C31 H11X 5.2812 25.72 -29.63 17.56 6.9533
|
|
IC H11X C310 *C31 H11Y 6.9533 17.56 -28.89 20.87 5.5224
|
|
IC C310 C311 C312 C313 1.5427 115.78 156.38 114.20 1.5382
|
|
IC C313 C311 *C31 H12X 5.2586 26.04 50.86 20.93 6.1018
|
|
IC H12X C311 *C31 H12Y 6.1018 20.93 12.33 17.62 4.3754
|
|
IC C311 C312 C313 C314 1.5387 114.20 55.56 115.80 1.5406
|
|
IC C314 C312 *C31 H13X 6.6649 21.48 -8.59 23.86 4.5356
|
|
IC H13X C312 *C31 H13Y 4.5356 23.86 49.87 23.85 5.2123
|
|
IC C312 C313 C314 C315 1.5382 115.80 67.80 115.10 1.5406
|
|
IC C315 C313 *C31 H14X 7.8353 3.11 -88.74 14.50 6.7777
|
|
IC H14X C313 *C31 H14Y 6.7777 14.50 -65.72 12.87 6.9758
|
|
IC C313 C314 C315 C316 1.5406 115.10 -91.14 115.66 1.5398
|
|
IC C316 C314 *C31 H15X 8.6157 13.11 -56.84 15.69 7.6256
|
|
IC H15X C314 *C31 H15Y 7.6256 15.69 -29.61 6.65 8.6426
|
|
IC C314 C315 C316 C317 1.5406 115.66 -64.38 114.07 1.5364
|
|
IC C317 C315 *C31 H16X 9.3815 13.84 -45.58 15.69 8.0762
|
|
IC H16X C315 *C31 H16Y 8.0762 15.69 -20.16 9.55 9.4547
|
|
IC C315 C316 C317 C318 1.5398 114.07 -177.03 113.16 1.5310
|
|
IC C318 C316 *C31 H17X 10.4025 11.11 68.75 10.20 10.0175
|
|
IC H17X C316 *C31 H17Y 10.0175 10.20 -32.28 14.37 8.7694
|
|
IC C316 C317 C318 H18X 1.5364 113.16 -60.30 110.38 1.1114
|
|
IC H18X C317 *C31 H18Y 9.9933 12.42 39.24 7.99 11.0428
|
|
IC H18X C317 *C31 H18Z 9.9933 12.42 -35.35 7.42 11.1187
|
|
|
|
|
|
RESI DOPC 0.00 ! 2,3-dioleoyl-D-glycero-1-phosphatidylcholine
|
|
!
|
|
GROUP ! H15B
|
|
ATOM N NTL -0.60 ! |
|
|
ATOM C12 CTL2 -0.10 ! H15A-C15-H15C
|
|
ATOM H12A HL 0.25 ! |
|
|
ATOM H12B HL 0.25 ! H13B | H14A
|
|
ATOM C13 CTL5 -0.35 ! | | |
|
|
ATOM H13A HL 0.25 ! H13A-C13----N----C14-H14B (+)
|
|
ATOM H13B HL 0.25 ! | | |
|
|
ATOM H13C HL 0.25 ! H13C | H14C
|
|
ATOM C14 CTL5 -0.35 ! |
|
|
ATOM H14A HL 0.25 ! |
|
|
ATOM H14B HL 0.25 ! | alpha6
|
|
ATOM H14C HL 0.25 ! |
|
|
ATOM C15 CTL5 -0.35 ! |
|
|
ATOM H15A HL 0.25 ! H12A--C12---H12B
|
|
ATOM H15B HL 0.25 ! |
|
|
ATOM H15C HL 0.25 ! |
|
|
GROUP ! | alpha5
|
|
ATOM C11 CTL2 -0.08 ! |
|
|
ATOM H11A HAL2 0.09 ! H11A--C11---H11B
|
|
ATOM H11B HAL2 0.09 ! | alpha4
|
|
ATOM P PL 1.50 ! (-) O13 O12
|
|
ATOM O13 O2L -0.78 ! \ / alpha3
|
|
ATOM O14 O2L -0.78 ! P (+)
|
|
ATOM O12 OSLP -0.57 ! / \ alpha2
|
|
ATOM O11 OSLP -0.57 ! (-) O14 O11
|
|
ATOM C1 CTL2 -0.08 ! | alpha1
|
|
ATOM HA HAL2 0.09 ! HA---C1---HB
|
|
ATOM HB HAL2 0.09 ! | theta1
|
|
GROUP ! |
|
|
ATOM C2 CTL1 0.17 ! HS---C2--------------
|
|
ATOM HS HAL1 0.09 ! | beta1 |
|
|
ATOM O21 OSL -0.49 ! O22 O21 theta3
|
|
ATOM C21 CL 0.90 ! \\ / beta2 |
|
|
ATOM O22 OBL -0.63 ! C21 |
|
|
ATOM C22 CTL2 -0.22 ! | beta3 |
|
|
ATOM H2R HAL2 0.09 ! H2R---C22---H2S |
|
|
ATOM H2S HAL2 0.09 ! | |
|
|
GROUP ! | beta4 |
|
|
ATOM C3 CTL2 0.08 ! | |
|
|
ATOM HX HAL2 0.09 ! | HX---C3---HY
|
|
ATOM HY HAL2 0.09 ! | | gamma1
|
|
ATOM O31 OSL -0.49 ! | O32 O31
|
|
ATOM C31 CL 0.90 ! | \\ / gamma2
|
|
ATOM O32 OBL -0.63 ! | C31
|
|
ATOM C32 CTL2 -0.22 ! | | gamma3
|
|
ATOM H2X HAL2 0.09 ! | H2X---C32---H2Y
|
|
ATOM H2Y HAL2 0.09 ! | |
|
|
GROUP ! | | gamma4
|
|
ATOM C23 CTL2 -0.18 ! | |
|
|
ATOM H3R HAL2 0.09 ! H3R ---C23---H3S |
|
|
ATOM H3S HAL2 0.09 ! | |
|
|
GROUP ! | |
|
|
ATOM C24 CTL2 -0.18 ! | |
|
|
ATOM H4R HAL2 0.09 ! H4R ---C24---H4S |
|
|
ATOM H4S HAL2 0.09 ! | |
|
|
GROUP ! | |
|
|
ATOM C25 CTL2 -0.18 ! | |
|
|
ATOM H5R HAL2 0.09 ! H5R ---C25---H5S |
|
|
ATOM H5S HAL2 0.09 ! | |
|
|
GROUP ! | |
|
|
ATOM C26 CTL2 -0.18 ! | |
|
|
ATOM H6R HAL2 0.09 ! H6R ---C26---H6S |
|
|
ATOM H6S HAL2 0.09 ! | |
|
|
GROUP ! | |
|
|
ATOM C27 CTL2 -0.18 ! | |
|
|
ATOM H7R HAL2 0.09 ! H7R ---C27---H7S |
|
|
ATOM H7S HAL2 0.09 ! | |
|
|
GROUP ! | |
|
|
ATOM C28 CTL2 -0.18 ! | |
|
|
ATOM H8R HAL2 0.09 ! H8R ---C28---H8S |
|
|
ATOM H8S HAL2 0.09 ! | |
|
|
GROUP ! | |
|
|
ATOM C29 CEL1 -0.15 ! | |
|
|
ATOM H9R HEL1 0.15 ! H9R ---C29 |
|
|
GROUP ! || (CIS) |
|
|
ATOM C210 CEL1 -0.15 ! || |
|
|
ATOM H10R HEL1 0.15 ! H10R---C210 |
|
|
GROUP ! | |
|
|
ATOM C211 CTL2 -0.18 ! | |
|
|
ATOM H11R HAL2 0.09 ! H11R---C211--H11S |
|
|
ATOM H11S HAL2 0.09 ! | |
|
|
GROUP ! | |
|
|
ATOM C212 CTL2 -0.18 ! | |
|
|
ATOM H12R HAL2 0.09 ! H12R---C212--H12S |
|
|
ATOM H12S HAL2 0.09 ! | |
|
|
GROUP ! | |
|
|
ATOM C213 CTL2 -0.18 ! | |
|
|
ATOM H13R HAL2 0.09 ! H13R---C213--H13S |
|
|
ATOM H13S HAL2 0.09 ! | |
|
|
GROUP ! | |
|
|
ATOM C214 CTL2 -0.18 ! | |
|
|
ATOM H14R HAL2 0.09 ! H14R---C214--H14S |
|
|
ATOM H14S HAL2 0.09 ! | |
|
|
GROUP ! | |
|
|
ATOM C215 CTL2 -0.18 ! | |
|
|
ATOM H15R HAL2 0.09 ! H15R---C215--H15S |
|
|
ATOM H15S HAL2 0.09 ! | |
|
|
GROUP ! | |
|
|
ATOM C216 CTL2 -0.18 ! | |
|
|
ATOM H16R HAL2 0.09 ! H16R---C216--H16S |
|
|
ATOM H16S HAL2 0.09 ! | |
|
|
GROUP ! | |
|
|
ATOM C217 CTL2 -0.18 ! | |
|
|
ATOM H17R HAL2 0.09 ! H17R---C217--H17S |
|
|
ATOM H17S HAL2 0.09 ! | |
|
|
GROUP ! | |
|
|
ATOM C218 CTL3 -0.27 ! | |
|
|
ATOM H18R HAL3 0.09 ! H18R---C218--H18S |
|
|
ATOM H18S HAL3 0.09 ! | |
|
|
ATOM H18T HAL3 0.09 ! H18T |
|
|
GROUP ! |
|
|
ATOM C33 CTL2 -0.18 ! |
|
|
ATOM H3X HAL2 0.09 ! H3X ---C33---H3Y
|
|
ATOM H3Y HAL2 0.09 ! |
|
|
GROUP ! |
|
|
ATOM C34 CTL2 -0.18 ! |
|
|
ATOM H4X HAL2 0.09 ! H4X ---C34---H4Y
|
|
ATOM H4Y HAL2 0.09 ! |
|
|
GROUP ! |
|
|
ATOM C35 CTL2 -0.18 ! |
|
|
ATOM H5X HAL2 0.09 ! H5X ---C35---H5Y
|
|
ATOM H5Y HAL2 0.09 ! |
|
|
GROUP ! |
|
|
ATOM C36 CTL2 -0.18 ! |
|
|
ATOM H6X HAL2 0.09 ! H6X ---C36---H6Y
|
|
ATOM H6Y HAL2 0.09 ! |
|
|
GROUP ! |
|
|
ATOM C37 CTL2 -0.18 ! |
|
|
ATOM H7X HAL2 0.09 ! H7X ---C37---H7Y
|
|
ATOM H7Y HAL2 0.09 ! |
|
|
GROUP ! |
|
|
ATOM C38 CTL2 -0.18 ! |
|
|
ATOM H8X HAL2 0.09 ! H8X ---C38---H8Y
|
|
ATOM H8Y HAL2 0.09 ! |
|
|
GROUP ! |
|
|
ATOM C39 CEL1 -0.15 ! |
|
|
ATOM H9X HEL1 0.15 ! H9X ---C39
|
|
GROUP ! ||
|
|
ATOM C310 CEL1 -0.15 ! ||
|
|
ATOM H10X HEL1 0.15 ! H10X---C310
|
|
GROUP ! |
|
|
ATOM C311 CTL2 -0.18 ! |
|
|
ATOM H11X HAL2 0.09 ! H11X---C311--H11Y
|
|
ATOM H11Y HAL2 0.09 ! |
|
|
GROUP ! |
|
|
ATOM C312 CTL2 -0.18 ! |
|
|
ATOM H12X HAL2 0.09 ! H12X---C312--H12Y
|
|
ATOM H12Y HAL2 0.09 ! |
|
|
GROUP ! |
|
|
ATOM C313 CTL2 -0.18 ! |
|
|
ATOM H13X HAL2 0.09 ! H13X---C313--H13Y
|
|
ATOM H13Y HAL2 0.09 ! |
|
|
GROUP ! |
|
|
ATOM C314 CTL2 -0.18 ! |
|
|
ATOM H14X HAL2 0.09 ! H14X---C314--H14Y
|
|
ATOM H14Y HAL2 0.09 ! |
|
|
GROUP ! |
|
|
ATOM C315 CTL2 -0.18 ! |
|
|
ATOM H15X HAL2 0.09 ! H15X---C315--H15Y
|
|
ATOM H15Y HAL2 0.09 ! |
|
|
GROUP ! |
|
|
ATOM C316 CTL2 -0.18 ! |
|
|
ATOM H16X HAL2 0.09 ! H16X---C316--H16Y
|
|
ATOM H16Y HAL2 0.09 ! |
|
|
GROUP ! |
|
|
ATOM C317 CTL2 -0.18 ! |
|
|
ATOM H17X HAL2 0.09 ! H17X---C317--H17Y
|
|
ATOM H17Y HAL2 0.09 ! |
|
|
GROUP ! |
|
|
ATOM C318 CTL3 -0.27 ! |
|
|
ATOM H18X HAL3 0.09 ! H18X---C318--H18Y
|
|
ATOM H18Y HAL3 0.09 ! |
|
|
ATOM H18Z HAL3 0.09 ! H18Z
|
|
|
|
! Polar Head
|
|
BOND N C13 N C14 N C15
|
|
BOND C13 H13A C13 H13B C13 H13C
|
|
BOND C14 H14A C14 H14B C14 H14C
|
|
BOND C15 H15A C15 H15B C15 H15C
|
|
BOND N C12
|
|
BOND C12 H12A C12 H12B C12 C11
|
|
BOND C11 H11A C11 H11B C11 O12 O11 C1
|
|
BOND O12 P P O11 P O13 P O14
|
|
! Glycerol Backbone
|
|
BOND C1 HA C1 HB C1 C2
|
|
BOND C2 HS C2 C3 C2 O21
|
|
BOND C3 HX C3 HY C3 O31
|
|
! Chain from C2
|
|
BOND O21 C21
|
|
BOND C21 C22
|
|
DOUBLE C21 O22
|
|
BOND C22 H2R C22 H2S C22 C23
|
|
BOND C23 H3R C23 H3S C23 C24
|
|
BOND C24 H4R C24 H4S C24 C25
|
|
BOND C25 H5R C25 H5S C25 C26
|
|
BOND C26 H6R C26 H6S C26 C27
|
|
BOND C27 H7R C27 H7S C27 C28
|
|
BOND C28 H8R C28 H8S C28 C29
|
|
BOND C29 H9R
|
|
DOUBLE C29 C210
|
|
BOND C210 H10R C210 C211
|
|
BOND C211 H11R C211 H11S C211 C212
|
|
BOND C212 H12R C212 H12S C212 C213
|
|
BOND C213 H13R C213 H13S C213 C214
|
|
BOND C214 H14R C214 H14S C214 C215
|
|
BOND C215 H15R C215 H15S C215 C216
|
|
BOND C216 H16R C216 H16S C216 C217
|
|
BOND C217 H17R C217 H17S C217 C218
|
|
BOND C218 H18R C218 H18S C218 H18T
|
|
! Chain From C3
|
|
BOND O31 C31
|
|
BOND C31 C32
|
|
DOUBLE C31 O32
|
|
BOND C32 H2X C32 H2Y C32 C33
|
|
BOND C33 H3X C33 H3Y C33 C34
|
|
BOND C34 H4X C34 H4Y C34 C35
|
|
BOND C35 H5X C35 H5Y C35 C36
|
|
BOND C36 H6X C36 H6Y C36 C37
|
|
BOND C37 H7X C37 H7Y C37 C38
|
|
BOND C38 H8X C38 H8Y C38 C39
|
|
BOND C39 H9X
|
|
DOUBLE C39 C310
|
|
BOND C310 H10X C310 C311
|
|
BOND C311 H11X C311 H11Y C311 C312
|
|
BOND C312 H12X C312 H12Y C312 C313
|
|
BOND C313 H13X C313 H13Y C313 C314
|
|
BOND C314 H14X C314 H14Y C314 C315
|
|
BOND C315 H15X C315 H15Y C315 C316
|
|
BOND C316 H16X C316 H16Y C316 C317
|
|
BOND C317 H17X C317 H17Y C317 C318
|
|
BOND C318 H18X C318 H18Y C318 H18Z
|
|
|
|
IMPR C21 O21 C22 O22 C31 O31 C32 O32
|
|
|
|
IC C15 N C12 C11 1.5031 108.03 -62.19 116.82 1.5409
|
|
IC C13 C12 *N C14 1.4955 110.60 122.73 109.67 1.4976
|
|
IC C13 C12 *N C15 1.4955 110.60 -119.76 108.04 1.5032
|
|
IC C13 N C12 C11 1.4955 110.60 57.52 116.83 1.5412
|
|
IC C11 N *C12 H12A 1.5412 116.83 -126.40 111.94 1.0787
|
|
IC H12A N *C12 H12B 1.0787 111.94 -116.29 108.17 1.0974
|
|
IC C14 N C13 H13A 1.4976 110.99 179.50 109.35 1.0869
|
|
IC H13A N *C13 H13B 1.0869 109.35 118.93 111.32 1.0813
|
|
IC H13A N *C13 H13C 1.0869 109.35 -119.04 111.19 1.0811
|
|
IC C13 N C14 H14A 1.4955 110.99 -179.22 109.65 1.0877
|
|
IC H14A N *C14 H14B 1.0877 109.65 118.74 110.91 1.0820
|
|
IC H14A N *C14 H14C 1.0877 109.65 -119.76 111.49 1.0812
|
|
IC C13 N C15 H15A 1.4955 109.44 -64.69 111.04 1.0951
|
|
IC H15A N *C15 H15B 1.0951 111.04 123.93 113.87 1.0740
|
|
IC H15A N *C15 H15C 1.0951 111.04 -112.38 110.25 1.0938
|
|
IC N C12 C11 O12 1.5223 116.83 127.52 108.22 1.4232
|
|
IC O12 C12 *C11 H11A 1.4232 108.22 -123.07 113.25 1.1138
|
|
IC H11A C12 *C11 H11B 1.1138 113.25 -118.71 109.20 1.1129
|
|
IC C12 C11 O12 P 1.5412 108.22 -67.94 118.41 1.5875
|
|
IC C11 O12 P O11 1.4232 118.41 -166.85 104.05 1.5781
|
|
IC O11 O12 *P O13 1.5781 104.05 117.80 108.05 1.4795
|
|
IC O11 O12 *P O14 1.5781 104.05 -117.37 106.82 1.4822
|
|
IC O12 P O11 C1 1.5875 104.05 167.61 118.26 1.4316
|
|
IC P O11 C1 C2 1.5781 118.26 168.12 110.80 1.5508
|
|
IC C2 O11 *C1 HA 1.5508 110.80 -119.17 111.41 1.1170
|
|
IC HA O11 *C1 HB 1.1170 111.41 -120.80 110.01 1.1146
|
|
IC O11 C1 C2 C3 1.4316 110.80 176.77 110.71 1.5573
|
|
IC C3 C1 *C2 O21 1.5573 110.71 120.62 108.02 1.4410 !defines S chirality
|
|
IC C3 C1 *C2 HS 1.5573 110.71 -118.37 106.71 1.1170 !defines S chirality
|
|
IC C1 C2 O21 C21 1.5508 108.02 147.52 115.15 1.3177
|
|
IC C2 O21 C21 C22 1.4410 115.15 179.16 108.63 1.5289
|
|
IC C22 O21 *C21 O22 1.5289 108.63 -178.85 126.55 1.2187
|
|
IC O21 C21 C22 C23 1.3177 108.63 -177.70 112.21 1.5449
|
|
IC C23 C21 *C22 H2R 1.5449 112.21 -121.72 107.88 1.1092
|
|
IC H2R C21 *C22 H2S 1.1092 107.88 -117.16 107.60 1.1093
|
|
IC C1 C2 C3 O31 1.5508 110.71 176.05 112.62 1.4438
|
|
IC O31 C2 *C3 HX 1.4438 112.62 -118.51 106.65 1.1128
|
|
IC HX C2 *C3 HY 1.1128 106.65 -115.12 109.46 1.1145
|
|
IC C2 C3 O31 C31 1.5573 112.62 87.12 115.04 1.3313
|
|
IC C3 O31 C31 C32 1.4438 115.04 -172.98 108.55 1.5288
|
|
IC C32 O31 *C31 O32 1.5288 108.55 -178.89 125.60 1.2170
|
|
IC O31 C31 C32 C33 1.3313 108.55 -166.73 113.05 1.5447
|
|
IC C33 C31 *C32 H2X 1.5447 113.05 -121.10 107.23 1.1103
|
|
IC H2X C31 *C32 H2Y 1.1103 107.23 -117.00 108.11 1.1090
|
|
IC C21 C22 C23 C24 1.5289 112.21 175.76 112.39 1.5338
|
|
IC C24 C22 *C23 H3R 1.5338 112.39 -120.69 109.57 1.1147
|
|
IC H3R C22 *C23 H3S 1.1147 109.57 -117.65 109.64 1.1142
|
|
IC C22 C23 C24 C25 1.5449 112.39 -179.39 112.35 1.5346
|
|
IC C25 C23 *C24 H4R 1.5346 112.35 -121.52 109.41 1.1131
|
|
IC H4R C23 *C24 H4S 1.1131 109.41 -117.57 108.97 1.1134
|
|
IC C23 C24 C25 C26 1.5338 112.35 176.31 112.80 1.5344
|
|
IC C26 C24 *C25 H5R 1.5344 112.80 -121.01 108.95 1.1135
|
|
IC H5R C24 *C25 H5S 1.1135 108.95 -117.24 109.16 1.1132
|
|
IC C24 C25 C26 C27 1.5346 112.80 -179.44 112.48 1.5356
|
|
IC C27 C25 *C26 H6R 1.5356 112.48 -121.49 109.32 1.1129
|
|
IC H6R C25 *C26 H6S 1.1129 109.32 -117.47 108.94 1.1132
|
|
IC C25 C26 C27 C28 1.5344 112.48 176.92 112.46 1.5398
|
|
IC C28 C26 *C27 H7R 1.5398 112.46 -121.38 108.40 1.1139
|
|
IC H7R C26 *C27 H7S 1.1139 108.40 -116.93 108.77 1.1139
|
|
IC C26 C27 C28 C29 1.5356 112.46 -178.53 111.43 1.5097
|
|
IC C29 C27 *C28 H8R 1.5097 111.43 -123.58 107.80 1.1132
|
|
IC H8R C27 *C28 H8S 1.1132 107.80 -115.43 108.37 1.1128
|
|
IC C27 C28 C29 C210 1.5398 111.43 -126.96 126.62 1.3465
|
|
IC C210 C28 *C29 H9R 1.3465 126.62 178.41 114.65 1.1012
|
|
IC C28 C29 C210 C211 1.5097 126.62 -1.69 126.32 1.5088
|
|
IC C211 C29 *C210 H10R 1.5088 126.32 -179.55 118.79 1.1012
|
|
IC C29 C210 C211 C212 1.3465 126.32 93.02 112.15 1.5392
|
|
IC C212 C210 *C211 H11R 1.5392 112.15 -121.30 111.28 1.1133
|
|
IC H11R C210 *C211 H11S 1.1133 111.28 -117.50 110.00 1.1126
|
|
IC C210 C211 C212 C213 1.5088 112.15 -178.81 112.29 1.5354
|
|
IC C213 C211 *C212 H12R 1.5354 112.29 -121.34 109.78 1.1133
|
|
IC H12R C211 *C212 H12S 1.1133 109.78 -118.01 109.42 1.1144
|
|
IC C211 C212 C213 C214 1.5392 112.29 179.81 112.68 1.5345
|
|
IC C214 C212 *C213 H13R 1.5345 112.68 -121.26 109.04 1.1132
|
|
IC H13R C212 *C213 H13S 1.1132 109.04 -117.39 109.10 1.1131
|
|
IC C212 C213 C214 C215 1.5354 112.68 179.80 112.59 1.5347
|
|
IC C215 C213 *C214 H14R 1.5347 112.59 -121.29 109.09 1.1132
|
|
IC H14R C213 *C214 H14S 1.1132 109.09 -117.37 109.11 1.1133
|
|
IC C213 C214 C215 C216 1.5345 112.59 -179.58 112.63 1.5347
|
|
IC C216 C214 *C215 H15R 1.5347 112.63 -121.36 109.09 1.1132
|
|
IC H15R C214 *C215 H15S 1.1132 109.09 -117.38 109.07 1.1132
|
|
IC C214 C215 C216 C217 1.5347 112.63 179.65 112.69 1.5339
|
|
IC C217 C215 *C216 H16R 1.5339 112.69 -121.27 109.11 1.1132
|
|
IC H16R C215 *C216 H16S 1.1132 109.11 -117.36 109.14 1.1132
|
|
IC C215 C216 C217 C218 1.5347 112.69 -179.93 113.30 1.5309
|
|
IC C218 C216 *C217 H17R 1.5309 113.30 -121.70 108.75 1.1140
|
|
IC H17R C216 *C217 H17S 1.1140 108.75 -116.65 108.73 1.1141
|
|
IC C216 C217 C218 H18R 1.5339 113.30 -59.98 110.46 1.1113
|
|
IC H18R C217 *C218 H18S 1.1113 110.46 119.84 110.45 1.1114
|
|
IC H18R C217 *C218 H18T 1.1113 110.46 -120.09 110.62 1.1112
|
|
IC C31 C32 C33 C34 1.5288 113.05 179.24 111.73 1.5343
|
|
IC C34 C32 *C33 H3X 1.5343 111.73 -120.85 109.62 1.1140
|
|
IC H3X C32 *C33 H3Y 1.1140 109.62 -117.95 109.78 1.1144
|
|
IC C32 C33 C34 C35 1.5447 111.73 -176.74 112.91 1.5345
|
|
IC C35 C33 *C34 H4X 1.5345 112.91 -121.67 109.15 1.1134
|
|
IC H4X C33 *C34 H4Y 1.1134 109.15 -117.32 108.98 1.1134
|
|
IC C33 C34 C35 C36 1.5343 112.91 178.63 112.42 1.5349
|
|
IC C36 C34 *C35 H5X 1.5349 112.42 -120.99 108.94 1.1133
|
|
IC H5X C34 *C35 H5Y 1.1133 108.94 -117.41 109.31 1.1131
|
|
IC C34 C35 C36 C37 1.5345 112.42 -176.73 112.80 1.5356
|
|
IC C37 C35 *C36 H6X 1.5356 112.80 -121.69 109.16 1.1130
|
|
IC H6X C35 *C36 H6Y 1.1130 109.16 -117.32 108.94 1.1133
|
|
IC C35 C36 C37 C38 1.5349 112.80 178.92 112.27 1.5402
|
|
IC C38 C36 *C37 H7X 1.5402 112.27 -121.37 108.23 1.1139
|
|
IC H7X C36 *C37 H7Y 1.1139 108.23 -117.01 109.05 1.1137
|
|
IC C36 C37 C38 C39 1.5356 112.27 -174.92 111.69 1.5099
|
|
IC C39 C37 *C38 H8X 1.5099 111.69 -124.14 107.77 1.1124
|
|
IC H8X C37 *C38 H8Y 1.1124 107.77 -115.13 108.30 1.1128
|
|
IC C37 C38 C39 C310 1.5402 111.69 -121.39 127.35 1.3470
|
|
IC C310 C38 *C39 H9X 1.3470 127.35 179.11 114.24 1.1012
|
|
IC C38 C39 C310 C311 1.5099 127.35 -0.69 127.25 1.5096
|
|
IC C311 C39 *C310 H10X 1.5096 127.25 179.82 118.43 1.1012
|
|
IC C39 C310 C311 C312 1.3470 127.25 106.03 111.65 1.5393
|
|
IC C312 C310 *C311 H11X 1.5393 111.65 -121.49 112.10 1.1123
|
|
IC H11X C310 *C311 H11Y 1.1123 112.10 -117.95 109.83 1.1127
|
|
IC C310 C311 C312 C313 1.5096 111.65 179.63 112.41 1.5355
|
|
IC C313 C311 *C312 H12X 1.5355 112.41 -121.09 109.75 1.1135
|
|
IC H12X C311 *C312 H12Y 1.1135 109.75 -118.07 109.46 1.1143
|
|
IC C311 C312 C313 C314 1.5393 112.41 -178.89 112.60 1.5347
|
|
IC C314 C312 *C313 H13X 1.5347 112.60 -121.37 109.10 1.1131
|
|
IC H13X C312 *C313 H13Y 1.1131 109.10 -117.41 109.08 1.1131
|
|
IC C312 C313 C314 C315 1.5355 112.60 179.88 112.66 1.5347
|
|
IC C315 C313 *C314 H14X 1.5347 112.66 -121.27 109.06 1.1132
|
|
IC H14X C313 *C314 H14Y 1.1132 109.06 -117.36 109.14 1.1133
|
|
IC C313 C314 C315 C316 1.5347 112.66 -179.12 112.61 1.5348
|
|
IC C316 C314 *C315 H15X 1.5348 112.61 -121.34 109.09 1.1132
|
|
IC H15X C314 *C315 H15Y 1.1132 109.09 -117.41 109.09 1.1132
|
|
IC C314 C315 C316 C317 1.5347 112.61 179.83 112.71 1.5340
|
|
IC C317 C315 *C316 H16X 1.5340 112.71 -121.28 109.10 1.1132
|
|
IC H16X C315 *C316 H16Y 1.1132 109.10 -117.35 109.13 1.1133
|
|
IC C315 C316 C317 C318 1.5348 112.71 -179.67 113.30 1.5309
|
|
IC C318 C316 *C317 H17X 1.5309 113.30 -121.68 108.77 1.1141
|
|
IC H17X C316 *C317 H17Y 1.1141 108.77 -116.68 108.76 1.1141
|
|
IC C316 C317 C318 H18X 1.5340 113.30 -59.94 110.46 1.1113
|
|
IC H18X C317 *C318 H18Y 1.1113 110.46 119.86 110.45 1.1113
|
|
IC H18X C317 *C318 H18Z 1.1113 110.46 -120.06 110.61 1.1112
|
|
|
|
RESI DOPE 0.00 ! 2,3-dioleoyl-D-glycero-1-phosphatidylethanolamine
|
|
!
|
|
! R1 - CH2
|
|
! | (angles and atom names from Sundaralingam)
|
|
! R2 - CH
|
|
! |
|
|
! CH2 - PO4 - CH2 - CH2 - NH3
|
|
!
|
|
! Polar Head and glycerol backbone
|
|
GROUP !
|
|
ATOM N NH3L -0.30 ! HN2
|
|
ATOM HN1 HCL 0.33 ! |
|
|
ATOM HN2 HCL 0.33 ! (+) HN1---N---HN3
|
|
ATOM HN3 HCL 0.33 ! |
|
|
ATOM C12 CTL2 0.13 ! |
|
|
ATOM H12A HAL2 0.09 ! H12A--C12---H12B
|
|
ATOM H12B HAL2 0.09 ! |
|
|
GROUP ! | alpha5
|
|
ATOM C11 CTL2 -0.08 ! |
|
|
ATOM H11A HAL2 0.09 ! H11A--C11---H11B
|
|
ATOM H11B HAL2 0.09 ! | alpha4
|
|
ATOM P PL 1.50 ! (-) O13 O12
|
|
ATOM O13 O2L -0.78 ! \ / alpha3
|
|
ATOM O14 O2L -0.78 ! P (+)
|
|
ATOM O11 OSLP -0.57 ! / \ alpha2
|
|
ATOM O12 OSLP -0.57 ! (-) O14 O11
|
|
ATOM C1 CTL2 -0.08 ! | alpha1
|
|
ATOM HA HAL2 0.09 ! HA---C1---HB
|
|
ATOM HB HAL2 0.09 ! | theta1
|
|
GROUP ! |
|
|
ATOM C2 CTL1 0.17 ! HS---C2- - - - - - -
|
|
ATOM HS HAL1 0.09 ! | beta1 |
|
|
ATOM O21 OSL -0.49 ! O22 O21 theta3
|
|
ATOM C21 CL 0.90 ! \\ / beta2 |
|
|
ATOM O22 OBL -0.63 ! C21
|
|
ATOM C22 CTL2 -0.22 ! | beta3 |
|
|
ATOM H2R HAL2 0.09 ! H2R---C22---H2S
|
|
ATOM H2S HAL2 0.09 ! | |
|
|
GROUP ! beta4
|
|
ATOM C3 CTL2 0.08 ! | |
|
|
ATOM HX HAL2 0.09 ! HX---C3---HY
|
|
ATOM HY HAL2 0.09 ! | | gamma1
|
|
ATOM O31 OSL -0.49 ! O32 O31
|
|
ATOM C31 CL 0.90 ! | \\ / gamma2
|
|
ATOM O32 OBL -0.63 ! C31
|
|
ATOM C32 CTL2 -0.22 ! | | gamma3
|
|
ATOM H2X HAL2 0.09 ! H2X---C32---H2Y
|
|
ATOM H2Y HAL2 0.09 ! | |
|
|
GROUP ! gamma4
|
|
ATOM C23 CTL2 -0.18 ! | |
|
|
ATOM H3R HAL2 0.09 ! H3R ---C23---H3S |
|
|
ATOM H3S HAL2 0.09 ! | |
|
|
GROUP ! | |
|
|
ATOM C24 CTL2 -0.18 ! | |
|
|
ATOM H4R HAL2 0.09 ! H4R ---C24---H4S |
|
|
ATOM H4S HAL2 0.09 ! | |
|
|
GROUP ! | |
|
|
ATOM C25 CTL2 -0.18 ! | |
|
|
ATOM H5R HAL2 0.09 ! H5R ---C25---H5S |
|
|
ATOM H5S HAL2 0.09 ! | |
|
|
GROUP ! | |
|
|
ATOM C26 CTL2 -0.18 ! | |
|
|
ATOM H6R HAL2 0.09 ! H6R ---C26---H6S |
|
|
ATOM H6S HAL2 0.09 ! | |
|
|
GROUP ! | |
|
|
ATOM C27 CTL2 -0.18 ! | |
|
|
ATOM H7R HAL2 0.09 ! H7R ---C27---H7S |
|
|
ATOM H7S HAL2 0.09 ! | |
|
|
GROUP ! | |
|
|
ATOM C28 CTL2 -0.18 ! | |
|
|
ATOM H8R HAL2 0.09 ! H8R ---C28---H8S |
|
|
ATOM H8S HAL2 0.09 ! | |
|
|
GROUP ! | |
|
|
ATOM C29 CEL1 -0.15 ! | |
|
|
ATOM H9R HEL1 0.15 ! H9R ---C29 |
|
|
GROUP ! || (CIS) |
|
|
ATOM C210 CEL1 -0.15 ! || |
|
|
ATOM H10R HEL1 0.15 ! H10R---C210 |
|
|
GROUP ! | |
|
|
ATOM C211 CTL2 -0.18 ! | |
|
|
ATOM H11R HAL2 0.09 ! H11R---C211--H11S |
|
|
ATOM H11S HAL2 0.09 ! | |
|
|
GROUP ! | |
|
|
ATOM C212 CTL2 -0.18 ! | |
|
|
ATOM H12R HAL2 0.09 ! H12R---C212--H12S |
|
|
ATOM H12S HAL2 0.09 ! | |
|
|
GROUP ! | |
|
|
ATOM C213 CTL2 -0.18 ! | |
|
|
ATOM H13R HAL2 0.09 ! H13R---C213--H13S |
|
|
ATOM H13S HAL2 0.09 ! | |
|
|
GROUP ! | |
|
|
ATOM C214 CTL2 -0.18 ! | |
|
|
ATOM H14R HAL2 0.09 ! H14R---C214--H14S |
|
|
ATOM H14S HAL2 0.09 ! | |
|
|
GROUP ! | |
|
|
ATOM C215 CTL2 -0.18 ! | |
|
|
ATOM H15R HAL2 0.09 ! H15R---C215--H15S |
|
|
ATOM H15S HAL2 0.09 ! | |
|
|
GROUP ! | |
|
|
ATOM C216 CTL2 -0.18 ! | |
|
|
ATOM H16R HAL2 0.09 ! H16R---C216--H16S |
|
|
ATOM H16S HAL2 0.09 ! | |
|
|
GROUP ! | |
|
|
ATOM C217 CTL2 -0.18 ! | |
|
|
ATOM H17R HAL2 0.09 ! H17R---C217--H17S |
|
|
ATOM H17S HAL2 0.09 ! | |
|
|
GROUP ! | |
|
|
ATOM C218 CTL3 -0.27 ! | |
|
|
ATOM H18R HAL3 0.09 ! H18R---C218--H18S |
|
|
ATOM H18S HAL3 0.09 ! | |
|
|
ATOM H18T HAL3 0.09 ! H18T |
|
|
GROUP ! |
|
|
ATOM C33 CTL2 -0.18 ! |
|
|
ATOM H3X HAL2 0.09 ! H3X ---C33---H3Y
|
|
ATOM H3Y HAL2 0.09 ! |
|
|
GROUP ! |
|
|
ATOM C34 CTL2 -0.18 ! |
|
|
ATOM H4X HAL2 0.09 ! H4X ---C34---H4Y
|
|
ATOM H4Y HAL2 0.09 ! |
|
|
GROUP ! |
|
|
ATOM C35 CTL2 -0.18 ! |
|
|
ATOM H5X HAL2 0.09 ! H5X ---C35---H5Y
|
|
ATOM H5Y HAL2 0.09 ! |
|
|
GROUP ! |
|
|
ATOM C36 CTL2 -0.18 ! |
|
|
ATOM H6X HAL2 0.09 ! H6X ---C36---H6Y
|
|
ATOM H6Y HAL2 0.09 ! |
|
|
GROUP ! |
|
|
ATOM C37 CTL2 -0.18 ! |
|
|
ATOM H7X HAL2 0.09 ! H7X ---C37---H7Y
|
|
ATOM H7Y HAL2 0.09 ! |
|
|
GROUP ! |
|
|
ATOM C38 CTL2 -0.18 ! |
|
|
ATOM H8X HAL2 0.09 ! H8X ---C38---H8Y
|
|
ATOM H8Y HAL2 0.09 ! |
|
|
GROUP ! |
|
|
ATOM C39 CEL1 -0.15 ! |
|
|
ATOM H9X HEL1 0.15 ! H9X ---C39
|
|
GROUP ! ||
|
|
ATOM C310 CEL1 -0.15 ! ||
|
|
ATOM H10X HEL1 0.15 ! H10X---C310
|
|
GROUP ! |
|
|
ATOM C311 CTL2 -0.18 ! |
|
|
ATOM H11X HAL2 0.09 ! H11X---C311--H11Y
|
|
ATOM H11Y HAL2 0.09 ! |
|
|
GROUP ! |
|
|
ATOM C312 CTL2 -0.18 ! |
|
|
ATOM H12X HAL2 0.09 ! H12X---C312--H12Y
|
|
ATOM H12Y HAL2 0.09 ! |
|
|
GROUP ! |
|
|
ATOM C313 CTL2 -0.18 ! |
|
|
ATOM H13X HAL2 0.09 ! H13X---C313--H13Y
|
|
ATOM H13Y HAL2 0.09 ! |
|
|
GROUP ! |
|
|
ATOM C314 CTL2 -0.18 ! |
|
|
ATOM H14X HAL2 0.09 ! H14X---C314--H14Y
|
|
ATOM H14Y HAL2 0.09 ! |
|
|
GROUP ! |
|
|
ATOM C315 CTL2 -0.18 ! |
|
|
ATOM H15X HAL2 0.09 ! H15X---C315--H15Y
|
|
ATOM H15Y HAL2 0.09 ! |
|
|
GROUP ! |
|
|
ATOM C316 CTL2 -0.18 ! |
|
|
ATOM H16X HAL2 0.09 ! H16X---C316--H16Y
|
|
ATOM H16Y HAL2 0.09 ! |
|
|
GROUP ! |
|
|
ATOM C317 CTL2 -0.18 ! |
|
|
ATOM H17X HAL2 0.09 ! H17X---C317--H17Y
|
|
ATOM H17Y HAL2 0.09 ! |
|
|
GROUP ! |
|
|
ATOM C318 CTL3 -0.27 ! |
|
|
ATOM H18X HAL3 0.09 ! H18X---C318--H18Y
|
|
ATOM H18Y HAL3 0.09 ! |
|
|
ATOM H18Z HAL3 0.09 ! H18Z
|
|
|
|
! Polar Head
|
|
BOND N HN1 N HN2 N HN3 N C12
|
|
BOND C12 H12A C12 H12B C12 C11
|
|
BOND C11 H11A C11 H11B C11 O12
|
|
BOND O12 P P O11 P O13 P O14
|
|
! Glycerol Backbone
|
|
BOND C1 HA C1 HB C1 C2 C1 O11
|
|
BOND C2 HS C2 C3 C2 O21
|
|
BOND C3 HX C3 HY C3 O31
|
|
! Chain from C2
|
|
BOND O21 C21
|
|
BOND C21 C22
|
|
DOUBLE C21 O22
|
|
BOND C22 H2R C22 H2S C22 C23
|
|
BOND C23 H3R C23 H3S C23 C24
|
|
BOND C24 H4R C24 H4S C24 C25
|
|
BOND C25 H5R C25 H5S C25 C26
|
|
BOND C26 H6R C26 H6S C26 C27
|
|
BOND C27 H7R C27 H7S C27 C28
|
|
BOND C28 H8R C28 H8S C28 C29
|
|
BOND C29 H9R
|
|
DOUBLE C29 C210
|
|
BOND C210 H10R C210 C211
|
|
BOND C211 H11R C211 H11S C211 C212
|
|
BOND C212 H12R C212 H12S C212 C213
|
|
BOND C213 H13R C213 H13S C213 C214
|
|
BOND C214 H14R C214 H14S C214 C215
|
|
BOND C215 H15R C215 H15S C215 C216
|
|
BOND C216 H16R C216 H16S C216 C217
|
|
BOND C217 H17R C217 H17S C217 C218
|
|
BOND C218 H18R C218 H18S C218 H18T
|
|
! Chain From C3
|
|
BOND O31 C31
|
|
BOND C31 C32
|
|
DOUBLE C31 O32
|
|
BOND C32 H2X C32 H2Y C32 C33
|
|
BOND C33 H3X C33 H3Y C33 C34
|
|
BOND C34 H4X C34 H4Y C34 C35
|
|
BOND C35 H5X C35 H5Y C35 C36
|
|
BOND C36 H6X C36 H6Y C36 C37
|
|
BOND C37 H7X C37 H7Y C37 C38
|
|
BOND C38 H8X C38 H8Y C38 C39
|
|
BOND C39 H9X
|
|
DOUBLE C39 C310
|
|
BOND C310 H10X C310 C311
|
|
BOND C311 H11X C311 H11Y C311 C312
|
|
BOND C312 H12X C312 H12Y C312 C313
|
|
BOND C313 H13X C313 H13Y C313 C314
|
|
BOND C314 H14X C314 H14Y C314 C315
|
|
BOND C315 H15X C315 H15Y C315 C316
|
|
BOND C316 H16X C316 H16Y C316 C317
|
|
BOND C317 H17X C317 H17Y C317 C318
|
|
BOND C318 H18X C318 H18Y C318 H18Z
|
|
|
|
IMPR C21 O21 C22 O22 C31 O31 C32 O32
|
|
|
|
IC N C12 C11 O12 1.5110 111.97 65.84 112.46 1.4308
|
|
IC HN1 C12 *N HN2 1.0342 114.60 119.70 105.60 1.0654
|
|
IC HN1 C12 *N HN3 1.0342 114.60 -127.78 110.56 1.0397
|
|
IC HN1 N C12 C11 1.0342 114.60 -177.91 111.97 1.5465
|
|
IC C11 N *C12 H12A 1.5465 111.97 -121.58 107.97 1.1086
|
|
IC H12A N *C12 H12B 1.1086 107.97 -118.25 107.67 1.1104
|
|
IC O12 C12 *C11 H11A 1.4308 112.46 -126.31 111.01 1.1167
|
|
IC H11A C12 *C11 H11B 1.1167 111.01 -115.41 107.63 1.1146
|
|
IC C12 C11 O12 P 1.5465 112.46 -80.62 120.62 1.5839
|
|
IC C11 O12 P O11 1.4308 120.62 -156.78 104.60 1.5751
|
|
IC O11 O12 *P O13 1.5751 104.60 -117.47 103.31 1.4823
|
|
IC O11 O12 *P O14 1.5751 104.60 120.67 107.16 1.4736
|
|
IC O12 P O11 C1 1.5839 104.60 -58.82 120.34 1.4318
|
|
IC P O11 C1 C2 1.5751 120.34 -92.48 111.72 1.5536
|
|
IC C2 O11 *C1 HA 1.5536 111.72 -119.08 108.93 1.1133
|
|
IC HA O11 *C1 HB 1.1133 108.93 -117.83 112.18 1.1155
|
|
IC O11 C1 C2 C3 1.4318 111.72 162.49 110.59 1.5553
|
|
IC C3 C1 *C2 O21 1.5553 110.59 120.51 108.20 1.4410
|
|
IC C3 C1 *C2 HS 1.5553 110.59 -117.47 107.37 1.1169
|
|
IC C1 C2 O21 C21 1.5536 108.20 145.45 115.07 1.3229
|
|
IC C2 O21 C21 C22 1.4410 115.07 175.60 109.17 1.5330
|
|
IC C22 O21 *C21 O22 1.5330 109.17 179.92 126.38 1.2173
|
|
IC O21 C21 C22 C23 1.3229 109.17 -134.07 111.55 1.5472
|
|
IC C23 C21 *C22 H2R 1.5472 111.55 -119.81 106.70 1.1095
|
|
IC H2R C21 *C22 H2S 1.1095 106.70 -117.59 109.58 1.1081
|
|
IC C1 C2 C3 O31 1.5536 110.59 178.88 111.62 1.4432
|
|
IC O31 C2 *C3 HX 1.4432 111.62 -121.40 107.66 1.1142
|
|
IC HX C2 *C3 HY 1.1142 107.66 -116.77 107.26 1.1152
|
|
IC C2 C3 O31 C31 1.5553 111.62 174.54 113.52 1.3270
|
|
IC C3 O31 C31 C32 1.4432 113.52 178.76 109.19 1.5276
|
|
IC C32 O31 *C31 O32 1.5276 109.19 -179.68 125.26 1.2176
|
|
IC O31 C31 C32 C33 1.3270 109.19 -153.26 112.50 1.5449
|
|
IC C33 C31 *C32 H2X 1.5449 112.50 120.40 107.84 1.1092
|
|
IC H2X C31 *C32 H2Y 1.1092 107.84 117.16 108.28 1.1081
|
|
IC C21 C22 C23 C24 1.5289 112.21 175.76 112.39 1.5338
|
|
IC C24 C22 *C23 H3R 1.5338 112.39 -120.69 109.57 1.1147
|
|
IC H3R C22 *C23 H3S 1.1147 109.57 -117.65 109.64 1.1142
|
|
IC C22 C23 C24 C25 1.5449 112.39 -179.39 112.35 1.5346
|
|
IC C25 C23 *C24 H4R 1.5346 112.35 -121.52 109.41 1.1131
|
|
IC H4R C23 *C24 H4S 1.1131 109.41 -117.57 108.97 1.1134
|
|
IC C23 C24 C25 C26 1.5338 112.35 176.31 112.80 1.5344
|
|
IC C26 C24 *C25 H5R 1.5344 112.80 -121.01 108.95 1.1135
|
|
IC H5R C24 *C25 H5S 1.1135 108.95 -117.24 109.16 1.1132
|
|
IC C24 C25 C26 C27 1.5346 112.80 -179.44 112.48 1.5356
|
|
IC C27 C25 *C26 H6R 1.5356 112.48 -121.49 109.32 1.1129
|
|
IC H6R C25 *C26 H6S 1.1129 109.32 -117.47 108.94 1.1132
|
|
IC C25 C26 C27 C28 1.5344 112.48 176.92 112.46 1.5398
|
|
IC C28 C26 *C27 H7R 1.5398 112.46 -121.38 108.40 1.1139
|
|
IC H7R C26 *C27 H7S 1.1139 108.40 -116.93 108.77 1.1139
|
|
IC C26 C27 C28 C29 1.5356 112.46 -178.53 111.43 1.5097
|
|
IC C29 C27 *C28 H8R 1.5097 111.43 -123.58 107.80 1.1132
|
|
IC H8R C27 *C28 H8S 1.1132 107.80 -115.43 108.37 1.1128
|
|
IC C27 C28 C29 C210 1.5398 111.43 -126.96 126.62 1.3465
|
|
IC C210 C28 *C29 H9R 1.3465 126.62 178.41 114.65 1.1012
|
|
IC C28 C29 C210 C211 1.5097 126.62 -1.69 126.32 1.5088
|
|
IC C211 C29 *C210 H10R 1.5088 126.32 -179.55 118.79 1.1012
|
|
IC C29 C210 C211 C212 1.3465 126.32 93.02 112.15 1.5392
|
|
IC C212 C210 *C211 H11R 1.5392 112.15 -121.30 111.28 1.1133
|
|
IC H11R C210 *C211 H11S 1.1133 111.28 -117.50 110.00 1.1126
|
|
IC C210 C211 C212 C213 1.5088 112.15 -178.81 112.29 1.5354
|
|
IC C213 C211 *C212 H12R 1.5354 112.29 -121.34 109.78 1.1133
|
|
IC H12R C211 *C212 H12S 1.1133 109.78 -118.01 109.42 1.1144
|
|
IC C211 C212 C213 C214 1.5392 112.29 179.81 112.68 1.5345
|
|
IC C214 C212 *C213 H13R 1.5345 112.68 -121.26 109.04 1.1132
|
|
IC H13R C212 *C213 H13S 1.1132 109.04 -117.39 109.10 1.1131
|
|
IC C212 C213 C214 C215 1.5354 112.68 179.80 112.59 1.5347
|
|
IC C215 C213 *C214 H14R 1.5347 112.59 -121.29 109.09 1.1132
|
|
IC H14R C213 *C214 H14S 1.1132 109.09 -117.37 109.11 1.1133
|
|
IC C213 C214 C215 C216 1.5345 112.59 -179.58 112.63 1.5347
|
|
IC C216 C214 *C215 H15R 1.5347 112.63 -121.36 109.09 1.1132
|
|
IC H15R C214 *C215 H15S 1.1132 109.09 -117.38 109.07 1.1132
|
|
IC C214 C215 C216 C217 1.5347 112.63 179.65 112.69 1.5339
|
|
IC C217 C215 *C216 H16R 1.5339 112.69 -121.27 109.11 1.1132
|
|
IC H16R C215 *C216 H16S 1.1132 109.11 -117.36 109.14 1.1132
|
|
IC C215 C216 C217 C218 1.5347 112.69 -179.93 113.30 1.5309
|
|
IC C218 C216 *C217 H17R 1.5309 113.30 -121.70 108.75 1.1140
|
|
IC H17R C216 *C217 H17S 1.1140 108.75 -116.65 108.73 1.1141
|
|
IC C216 C217 C218 H18R 1.5339 113.30 -59.98 110.46 1.1113
|
|
IC H18R C217 *C218 H18S 1.1113 110.46 119.84 110.45 1.1114
|
|
IC H18R C217 *C218 H18T 1.1113 110.46 -120.09 110.62 1.1112
|
|
IC C31 C32 C33 C34 1.5288 113.05 179.24 111.73 1.5343
|
|
IC C34 C32 *C33 H3X 1.5343 111.73 -120.85 109.62 1.1140
|
|
IC H3X C32 *C33 H3Y 1.1140 109.62 -117.95 109.78 1.1144
|
|
IC C32 C33 C34 C35 1.5447 111.73 -176.74 112.91 1.5345
|
|
IC C35 C33 *C34 H4X 1.5345 112.91 -121.67 109.15 1.1134
|
|
IC H4X C33 *C34 H4Y 1.1134 109.15 -117.32 108.98 1.1134
|
|
IC C33 C34 C35 C36 1.5343 112.91 178.63 112.42 1.5349
|
|
IC C36 C34 *C35 H5X 1.5349 112.42 -120.99 108.94 1.1133
|
|
IC H5X C34 *C35 H5Y 1.1133 108.94 -117.41 109.31 1.1131
|
|
IC C34 C35 C36 C37 1.5345 112.42 -176.73 112.80 1.5356
|
|
IC C37 C35 *C36 H6X 1.5356 112.80 -121.69 109.16 1.1130
|
|
IC H6X C35 *C36 H6Y 1.1130 109.16 -117.32 108.94 1.1133
|
|
IC C35 C36 C37 C38 1.5349 112.80 178.92 112.27 1.5402
|
|
IC C38 C36 *C37 H7X 1.5402 112.27 -121.37 108.23 1.1139
|
|
IC H7X C36 *C37 H7Y 1.1139 108.23 -117.01 109.05 1.1137
|
|
IC C36 C37 C38 C39 1.5356 112.27 -174.92 111.69 1.5099
|
|
IC C39 C37 *C38 H8X 1.5099 111.69 -124.14 107.77 1.1124
|
|
IC H8X C37 *C38 H8Y 1.1124 107.77 -115.13 108.30 1.1128
|
|
IC C37 C38 C39 C310 1.5402 111.69 -121.39 127.35 1.3470
|
|
IC C310 C38 *C39 H9X 1.3470 127.35 179.11 114.24 1.1012
|
|
IC C38 C39 C310 C311 1.5099 127.35 -0.69 127.25 1.5096
|
|
IC C311 C39 *C310 H10X 1.5096 127.25 179.82 118.43 1.1012
|
|
IC C39 C310 C311 C312 1.3470 127.25 106.03 111.65 1.5393
|
|
IC C312 C310 *C311 H11X 1.5393 111.65 -121.49 112.10 1.1123
|
|
IC H11X C310 *C311 H11Y 1.1123 112.10 -117.95 109.83 1.1127
|
|
IC C310 C311 C312 C313 1.5096 111.65 179.63 112.41 1.5355
|
|
IC C313 C311 *C312 H12X 1.5355 112.41 -121.09 109.75 1.1135
|
|
IC H12X C311 *C312 H12Y 1.1135 109.75 -118.07 109.46 1.1143
|
|
IC C311 C312 C313 C314 1.5393 112.41 -178.89 112.60 1.5347
|
|
IC C314 C312 *C313 H13X 1.5347 112.60 -121.37 109.10 1.1131
|
|
IC H13X C312 *C313 H13Y 1.1131 109.10 -117.41 109.08 1.1131
|
|
IC C312 C313 C314 C315 1.5355 112.60 179.88 112.66 1.5347
|
|
IC C315 C313 *C314 H14X 1.5347 112.66 -121.27 109.06 1.1132
|
|
IC H14X C313 *C314 H14Y 1.1132 109.06 -117.36 109.14 1.1133
|
|
IC C313 C314 C315 C316 1.5347 112.66 -179.12 112.61 1.5348
|
|
IC C316 C314 *C315 H15X 1.5348 112.61 -121.34 109.09 1.1132
|
|
IC H15X C314 *C315 H15Y 1.1132 109.09 -117.41 109.09 1.1132
|
|
IC C314 C315 C316 C317 1.5347 112.61 179.83 112.71 1.5340
|
|
IC C317 C315 *C316 H16X 1.5340 112.71 -121.28 109.10 1.1132
|
|
IC H16X C315 *C316 H16Y 1.1132 109.10 -117.35 109.13 1.1133
|
|
IC C315 C316 C317 C318 1.5348 112.71 -179.67 113.30 1.5309
|
|
IC C318 C316 *C317 H17X 1.5309 113.30 -121.68 108.77 1.1141
|
|
IC H17X C316 *C317 H17Y 1.1141 108.77 -116.68 108.76 1.1141
|
|
IC C316 C317 C318 H18X 1.5340 113.30 -59.94 110.46 1.1113
|
|
IC H18X C317 *C318 H18Y 1.1113 110.46 119.86 110.45 1.1113
|
|
IC H18X C317 *C318 H18Z 1.1113 110.46 -120.06 110.61 1.1112
|
|
|
|
RESI DOPS -1.00 ! 2,3-dioleoyl-D-glycero-1-phosphatidylserine
|
|
!
|
|
! R1 - CH2
|
|
! | (-)
|
|
! R2 - CH CO2
|
|
! | (-) | (+)
|
|
! CH2 - PO4 - CH2 - CH - NH3
|
|
!
|
|
! Polar Head and glycerol backbone
|
|
GROUP !
|
|
ATOM N NH3L -0.30 ! HN2
|
|
ATOM HN1 HCL 0.33 ! |
|
|
ATOM HN2 HCL 0.33 ! |
|
|
ATOM HN3 HCL 0.33 ! |
|
|
ATOM C12 CTL1 0.21 ! (+) HN1---N---HN3
|
|
ATOM H12A HBL 0.10 ! |
|
|
GROUP ! | O13A (-)
|
|
ATOM C13 CCL 0.34 ! | ||
|
|
ATOM O13A OCL -0.67 ! H12A--C12----C13---O13B
|
|
ATOM O13B OCL -0.67 ! |
|
|
GROUP ! | alpha5
|
|
ATOM C11 CTL2 -0.08 ! |
|
|
ATOM H11A HAL2 0.09 ! H11A--C11---H11B
|
|
ATOM H11B HAL2 0.09 ! | alpha4
|
|
ATOM P PL 1.50 ! (-) O13 O12
|
|
ATOM O13 O2L -0.78 ! \ / alpha3
|
|
ATOM O14 O2L -0.78 ! P (+)
|
|
ATOM O12 OSLP -0.57 ! / \ alpha2
|
|
ATOM O11 OSLP -0.57 ! (-) O14 O11
|
|
ATOM C1 CTL2 -0.08 ! | alpha1
|
|
ATOM HA HAL2 0.09 ! HA---C1---HB
|
|
ATOM HB HAL2 0.09 ! | theta1
|
|
GROUP ! |
|
|
ATOM C2 CTL1 0.17 ! HS---C2--------------
|
|
ATOM HS HAL1 0.09 ! | beta1 |
|
|
ATOM O21 OSL -0.49 ! O22 O21 theta3
|
|
ATOM C21 CL 0.90 ! \\ / beta2 |
|
|
ATOM O22 OBL -0.63 ! C21 |
|
|
ATOM C22 CTL2 -0.22 ! | beta3 |
|
|
ATOM H2R HAL2 0.09 ! H2R---C22---H2S |
|
|
ATOM H2S HAL2 0.09 ! | |
|
|
GROUP ! | beta4 |
|
|
ATOM C3 CTL2 0.08 ! | |
|
|
ATOM HX HAL2 0.09 ! | HX---C3---HY
|
|
ATOM HY HAL2 0.09 ! | | gamma1
|
|
ATOM O31 OSL -0.49 ! | O32 O31
|
|
ATOM C31 CL 0.90 ! | \\ / gamma2
|
|
ATOM O32 OBL -0.63 ! | C31
|
|
ATOM C32 CTL2 -0.22 ! | | gamma3
|
|
ATOM H2X HAL2 0.09 ! | H2X---C32---H2Y
|
|
ATOM H2Y HAL2 0.09 ! | |
|
|
GROUP ! | | gamma4
|
|
ATOM C23 CTL2 -0.18 ! | |
|
|
ATOM H3R HAL2 0.09 ! H3R ---C23---H3S |
|
|
ATOM H3S HAL2 0.09 ! | |
|
|
GROUP ! | |
|
|
ATOM C24 CTL2 -0.18 ! | |
|
|
ATOM H4R HAL2 0.09 ! H4R ---C24---H4S |
|
|
ATOM H4S HAL2 0.09 ! | |
|
|
GROUP ! | |
|
|
ATOM C25 CTL2 -0.18 ! | |
|
|
ATOM H5R HAL2 0.09 ! H5R ---C25---H5S |
|
|
ATOM H5S HAL2 0.09 ! | |
|
|
GROUP ! | |
|
|
ATOM C26 CTL2 -0.18 ! | |
|
|
ATOM H6R HAL2 0.09 ! H6R ---C26---H6S |
|
|
ATOM H6S HAL2 0.09 ! | |
|
|
GROUP ! | |
|
|
ATOM C27 CTL2 -0.18 ! | |
|
|
ATOM H7R HAL2 0.09 ! H7R ---C27---H7S |
|
|
ATOM H7S HAL2 0.09 ! | |
|
|
GROUP ! | |
|
|
ATOM C28 CTL2 -0.18 ! | |
|
|
ATOM H8R HAL2 0.09 ! H8R ---C28---H8S |
|
|
ATOM H8S HAL2 0.09 ! | |
|
|
GROUP ! | |
|
|
ATOM C29 CEL1 -0.15 ! | |
|
|
ATOM H9R HEL1 0.15 ! H9R ---C29 |
|
|
GROUP ! || (CIS) |
|
|
ATOM C210 CEL1 -0.15 ! || |
|
|
ATOM H10R HEL1 0.15 ! H10R---C210 |
|
|
GROUP ! | |
|
|
ATOM C211 CTL2 -0.18 ! | |
|
|
ATOM H11R HAL2 0.09 ! H11R---C211--H11S |
|
|
ATOM H11S HAL2 0.09 ! | |
|
|
GROUP ! | |
|
|
ATOM C212 CTL2 -0.18 ! | |
|
|
ATOM H12R HAL2 0.09 ! H12R---C212--H12S |
|
|
ATOM H12S HAL2 0.09 ! | |
|
|
GROUP ! | |
|
|
ATOM C213 CTL2 -0.18 ! | |
|
|
ATOM H13R HAL2 0.09 ! H13R---C213--H13S |
|
|
ATOM H13S HAL2 0.09 ! | |
|
|
GROUP ! | |
|
|
ATOM C214 CTL2 -0.18 ! | |
|
|
ATOM H14R HAL2 0.09 ! H14R---C214--H14S |
|
|
ATOM H14S HAL2 0.09 ! | |
|
|
GROUP ! | |
|
|
ATOM C215 CTL2 -0.18 ! | |
|
|
ATOM H15R HAL2 0.09 ! H15R---C215--H15S |
|
|
ATOM H15S HAL2 0.09 ! | |
|
|
GROUP ! | |
|
|
ATOM C216 CTL2 -0.18 ! | |
|
|
ATOM H16R HAL2 0.09 ! H16R---C216--H16S |
|
|
ATOM H16S HAL2 0.09 ! | |
|
|
GROUP ! | |
|
|
ATOM C217 CTL2 -0.18 ! | |
|
|
ATOM H17R HAL2 0.09 ! H17R---C217--H17S |
|
|
ATOM H17S HAL2 0.09 ! | |
|
|
GROUP ! | |
|
|
ATOM C218 CTL3 -0.27 ! | |
|
|
ATOM H18R HAL3 0.09 ! H18R---C218--H18S |
|
|
ATOM H18S HAL3 0.09 ! | |
|
|
ATOM H18T HAL3 0.09 ! H18T |
|
|
GROUP ! |
|
|
ATOM C33 CTL2 -0.18 ! |
|
|
ATOM H3X HAL2 0.09 ! H3X ---C33---H3Y
|
|
ATOM H3Y HAL2 0.09 ! |
|
|
GROUP ! |
|
|
ATOM C34 CTL2 -0.18 ! |
|
|
ATOM H4X HAL2 0.09 ! H4X ---C34---H4Y
|
|
ATOM H4Y HAL2 0.09 ! |
|
|
GROUP ! |
|
|
ATOM C35 CTL2 -0.18 ! |
|
|
ATOM H5X HAL2 0.09 ! H5X ---C35---H5Y
|
|
ATOM H5Y HAL2 0.09 ! |
|
|
GROUP ! |
|
|
ATOM C36 CTL2 -0.18 ! |
|
|
ATOM H6X HAL2 0.09 ! H6X ---C36---H6Y
|
|
ATOM H6Y HAL2 0.09 ! |
|
|
GROUP ! |
|
|
ATOM C37 CTL2 -0.18 ! |
|
|
ATOM H7X HAL2 0.09 ! H7X ---C37---H7Y
|
|
ATOM H7Y HAL2 0.09 ! |
|
|
GROUP ! |
|
|
ATOM C38 CTL2 -0.18 ! |
|
|
ATOM H8X HAL2 0.09 ! H8X ---C38---H8Y
|
|
ATOM H8Y HAL2 0.09 ! |
|
|
GROUP ! |
|
|
ATOM C39 CEL1 -0.15 ! |
|
|
ATOM H9X HEL1 0.15 ! H9X ---C39
|
|
GROUP ! ||
|
|
ATOM C310 CEL1 -0.15 ! ||
|
|
ATOM H10X HEL1 0.15 ! H10X---C310
|
|
GROUP ! |
|
|
ATOM C311 CTL2 -0.18 ! |
|
|
ATOM H11X HAL2 0.09 ! H11X---C311--H11Y
|
|
ATOM H11Y HAL2 0.09 ! |
|
|
GROUP ! |
|
|
ATOM C312 CTL2 -0.18 ! |
|
|
ATOM H12X HAL2 0.09 ! H12X---C312--H12Y
|
|
ATOM H12Y HAL2 0.09 ! |
|
|
GROUP ! |
|
|
ATOM C313 CTL2 -0.18 ! |
|
|
ATOM H13X HAL2 0.09 ! H13X---C313--H13Y
|
|
ATOM H13Y HAL2 0.09 ! |
|
|
GROUP ! |
|
|
ATOM C314 CTL2 -0.18 ! |
|
|
ATOM H14X HAL2 0.09 ! H14X---C314--H14Y
|
|
ATOM H14Y HAL2 0.09 ! |
|
|
GROUP ! |
|
|
ATOM C315 CTL2 -0.18 ! |
|
|
ATOM H15X HAL2 0.09 ! H15X---C315--H15Y
|
|
ATOM H15Y HAL2 0.09 ! |
|
|
GROUP ! |
|
|
ATOM C316 CTL2 -0.18 ! |
|
|
ATOM H16X HAL2 0.09 ! H16X---C316--H16Y
|
|
ATOM H16Y HAL2 0.09 ! |
|
|
GROUP ! |
|
|
ATOM C317 CTL2 -0.18 ! |
|
|
ATOM H17X HAL2 0.09 ! H17X---C317--H17Y
|
|
ATOM H17Y HAL2 0.09 ! |
|
|
GROUP ! |
|
|
ATOM C318 CTL3 -0.27 ! |
|
|
ATOM H18X HAL3 0.09 ! H18X---C318--H18Y
|
|
ATOM H18Y HAL3 0.09 ! |
|
|
ATOM H18Z HAL3 0.09 ! H18Z
|
|
|
|
! Polar Head
|
|
BOND N HN1 N HN2 N HN3 N C12
|
|
BOND O13B C13 C13 C12
|
|
DOUBLE C13 O13A
|
|
BOND C12 H12A C12 C11 C1 O11
|
|
BOND C11 H11A C11 H11B C11 O12
|
|
BOND O12 P P O11 P O13 P O14
|
|
! Glycerol Backbone
|
|
BOND C1 HA C1 HB C1 C2
|
|
BOND C2 HS C2 C3 C2 O21
|
|
BOND C3 HX C3 HY C3 O31
|
|
! Chain from C2
|
|
BOND O21 C21
|
|
BOND C21 C22
|
|
DOUBLE C21 O22
|
|
BOND C22 H2R C22 H2S C22 C23
|
|
BOND C23 H3R C23 H3S C23 C24
|
|
BOND C24 H4R C24 H4S C24 C25
|
|
BOND C25 H5R C25 H5S C25 C26
|
|
BOND C26 H6R C26 H6S C26 C27
|
|
BOND C27 H7R C27 H7S C27 C28
|
|
BOND C28 H8R C28 H8S C28 C29
|
|
BOND C29 H9R
|
|
DOUBLE C29 C210
|
|
BOND C210 H10R C210 C211
|
|
BOND C211 H11R C211 H11S C211 C212
|
|
BOND C212 H12R C212 H12S C212 C213
|
|
BOND C213 H13R C213 H13S C213 C214
|
|
BOND C214 H14R C214 H14S C214 C215
|
|
BOND C215 H15R C215 H15S C215 C216
|
|
BOND C216 H16R C216 H16S C216 C217
|
|
BOND C217 H17R C217 H17S C217 C218
|
|
BOND C218 H18R C218 H18S C218 H18T
|
|
! Chain From C3
|
|
BOND O31 C31
|
|
BOND C31 C32
|
|
DOUBLE C31 O32
|
|
BOND C32 H2X C32 H2Y C32 C33
|
|
BOND C33 H3X C33 H3Y C33 C34
|
|
BOND C34 H4X C34 H4Y C34 C35
|
|
BOND C35 H5X C35 H5Y C35 C36
|
|
BOND C36 H6X C36 H6Y C36 C37
|
|
BOND C37 H7X C37 H7Y C37 C38
|
|
BOND C38 H8X C38 H8Y C38 C39
|
|
BOND C39 H9X
|
|
DOUBLE C39 C310
|
|
BOND C310 H10X C310 C311
|
|
BOND C311 H11X C311 H11Y C311 C312
|
|
BOND C312 H12X C312 H12Y C312 C313
|
|
BOND C313 H13X C313 H13Y C313 C314
|
|
BOND C314 H14X C314 H14Y C314 C315
|
|
BOND C315 H15X C315 H15Y C315 C316
|
|
BOND C316 H16X C316 H16Y C316 C317
|
|
BOND C317 H17X C317 H17Y C317 C318
|
|
BOND C318 H18X C318 H18Y C318 H18Z
|
|
|
|
IMPR C21 O21 C22 O22 C31 O31 C32 O32 C13 C12 O13B O13A
|
|
|
|
IC N C12 C11 O12 1.4924 109.59 -36.83 114.43 1.4356
|
|
IC N C12 C13 O13B 1.4924 110.59 -179.72 118.02 1.2545
|
|
IC HN1 C12 *N HN2 1.0346 106.39 118.04 106.67 1.0582
|
|
IC HN1 C12 *N HN3 1.0346 106.39 -118.31 107.13 1.0373
|
|
IC HN1 N C12 C11 1.0346 106.39 -47.71 109.59 1.5667
|
|
IC C11 N *C12 C13 1.5667 109.59 124.17 110.59 1.5415
|
|
IC C13 N *C12 H12A 1.5415 110.59 116.85 107.76 1.0804
|
|
IC O13B C12 *C13 O13A 1.2545 118.02 -178.76 118.14 1.2642
|
|
IC O12 C12 *C11 H11A 1.4356 114.43 -124.67 108.62 1.1152
|
|
IC H11A C12 *C11 H11B 1.1152 108.62 -115.01 108.11 1.1136
|
|
IC C12 C11 O12 P 1.5667 114.43 -57.62 123.15 1.5823
|
|
IC C11 O12 P O11 1.4356 123.15 -33.91 102.25 1.5778
|
|
IC O11 O12 *P O13 1.5778 102.25 113.53 104.91 1.4849
|
|
IC O11 O12 *P O14 1.5778 102.25 -117.35 110.47 1.4716
|
|
IC O12 P O11 C1 1.5823 102.25 153.73 122.12 1.4299
|
|
IC P O11 C1 C2 1.5778 122.12 103.33 112.63 1.5620
|
|
IC C2 O11 *C1 HA 1.5620 112.63 -124.50 113.71 1.1165
|
|
IC HA O11 *C1 HB 1.1165 113.71 -117.26 106.84 1.1126
|
|
IC O11 C1 C2 C3 1.4299 112.63 11.79 111.98 1.5610
|
|
IC C3 C1 *C2 O21 1.5610 111.98 121.40 109.82 1.4435
|
|
IC C3 C1 *C2 HS 1.5610 111.98 -117.10 108.48 1.1163
|
|
IC C1 C2 O21 C21 1.5620 109.82 68.92 114.10 1.3212
|
|
IC C2 O21 C21 C22 1.4435 114.10 -166.83 108.56 1.5296
|
|
IC C22 O21 *C21 O22 1.5296 108.56 178.35 126.33 1.2167
|
|
IC O21 C21 C22 C23 1.3212 108.56 171.14 112.38 1.5479
|
|
IC C23 C21 *C22 H2R 1.5479 112.38 -120.89 106.82 1.1096
|
|
IC H2R C21 *C22 H2S 1.1096 106.82 -116.68 108.48 1.1079
|
|
IC C1 C2 C3 O31 1.5620 111.98 166.06 113.99 1.4460
|
|
IC O31 C2 *C3 HX 1.4460 113.99 -119.10 106.66 1.1129
|
|
IC HX C2 *C3 HY 1.1129 106.66 -115.17 109.32 1.1144
|
|
IC C2 C3 O31 C31 1.5610 113.99 74.23 115.62 1.3230
|
|
IC C3 O31 C31 C32 1.4460 115.62 177.35 110.26 1.5339
|
|
IC C32 O31 *C31 O32 1.5339 110.26 -179.39 126.39 1.2158
|
|
IC O31 C31 C32 C33 1.3230 110.26 15.26 114.53 1.5470
|
|
IC C33 C31 *C32 H2X 1.5470 114.53 121.61 106.59 1.1100
|
|
IC H2X C31 *C32 H2Y 1.1100 106.59 116.04 107.18 1.1088
|
|
IC C21 C22 C23 C24 1.5289 112.21 175.76 112.39 1.5338
|
|
IC C24 C22 *C23 H3R 1.5338 112.39 -120.69 109.57 1.1147
|
|
IC H3R C22 *C23 H3S 1.1147 109.57 -117.65 109.64 1.1142
|
|
IC C22 C23 C24 C25 1.5449 112.39 -179.39 112.35 1.5346
|
|
IC C25 C23 *C24 H4R 1.5346 112.35 -121.52 109.41 1.1131
|
|
IC H4R C23 *C24 H4S 1.1131 109.41 -117.57 108.97 1.1134
|
|
IC C23 C24 C25 C26 1.5338 112.35 176.31 112.80 1.5344
|
|
IC C26 C24 *C25 H5R 1.5344 112.80 -121.01 108.95 1.1135
|
|
IC H5R C24 *C25 H5S 1.1135 108.95 -117.24 109.16 1.1132
|
|
IC C24 C25 C26 C27 1.5346 112.80 -179.44 112.48 1.5356
|
|
IC C27 C25 *C26 H6R 1.5356 112.48 -121.49 109.32 1.1129
|
|
IC H6R C25 *C26 H6S 1.1129 109.32 -117.47 108.94 1.1132
|
|
IC C25 C26 C27 C28 1.5344 112.48 176.92 112.46 1.5398
|
|
IC C28 C26 *C27 H7R 1.5398 112.46 -121.38 108.40 1.1139
|
|
IC H7R C26 *C27 H7S 1.1139 108.40 -116.93 108.77 1.1139
|
|
IC C26 C27 C28 C29 1.5356 112.46 -178.53 111.43 1.5097
|
|
IC C29 C27 *C28 H8R 1.5097 111.43 -123.58 107.80 1.1132
|
|
IC H8R C27 *C28 H8S 1.1132 107.80 -115.43 108.37 1.1128
|
|
IC C27 C28 C29 C210 1.5398 111.43 -126.96 126.62 1.3465
|
|
IC C210 C28 *C29 H9R 1.3465 126.62 178.41 114.65 1.1012
|
|
IC C28 C29 C210 C211 1.5097 126.62 -1.69 126.32 1.5088
|
|
IC C211 C29 *C210 H10R 1.5088 126.32 -179.55 118.79 1.1012
|
|
IC C29 C210 C211 C212 1.3465 126.32 93.02 112.15 1.5392
|
|
IC C212 C210 *C211 H11R 1.5392 112.15 -121.30 111.28 1.1133
|
|
IC H11R C210 *C211 H11S 1.1133 111.28 -117.50 110.00 1.1126
|
|
IC C210 C211 C212 C213 1.5088 112.15 -178.81 112.29 1.5354
|
|
IC C213 C211 *C212 H12R 1.5354 112.29 -121.34 109.78 1.1133
|
|
IC H12R C211 *C212 H12S 1.1133 109.78 -118.01 109.42 1.1144
|
|
IC C211 C212 C213 C214 1.5392 112.29 179.81 112.68 1.5345
|
|
IC C214 C212 *C213 H13R 1.5345 112.68 -121.26 109.04 1.1132
|
|
IC H13R C212 *C213 H13S 1.1132 109.04 -117.39 109.10 1.1131
|
|
IC C212 C213 C214 C215 1.5354 112.68 179.80 112.59 1.5347
|
|
IC C215 C213 *C214 H14R 1.5347 112.59 -121.29 109.09 1.1132
|
|
IC H14R C213 *C214 H14S 1.1132 109.09 -117.37 109.11 1.1133
|
|
IC C213 C214 C215 C216 1.5345 112.59 -179.58 112.63 1.5347
|
|
IC C216 C214 *C215 H15R 1.5347 112.63 -121.36 109.09 1.1132
|
|
IC H15R C214 *C215 H15S 1.1132 109.09 -117.38 109.07 1.1132
|
|
IC C214 C215 C216 C217 1.5347 112.63 179.65 112.69 1.5339
|
|
IC C217 C215 *C216 H16R 1.5339 112.69 -121.27 109.11 1.1132
|
|
IC H16R C215 *C216 H16S 1.1132 109.11 -117.36 109.14 1.1132
|
|
IC C215 C216 C217 C218 1.5347 112.69 -179.93 113.30 1.5309
|
|
IC C218 C216 *C217 H17R 1.5309 113.30 -121.70 108.75 1.1140
|
|
IC H17R C216 *C217 H17S 1.1140 108.75 -116.65 108.73 1.1141
|
|
IC C216 C217 C218 H18R 1.5339 113.30 -59.98 110.46 1.1113
|
|
IC H18R C217 *C218 H18S 1.1113 110.46 119.84 110.45 1.1114
|
|
IC H18R C217 *C218 H18T 1.1113 110.46 -120.09 110.62 1.1112
|
|
IC C31 C32 C33 C34 1.5288 113.05 179.24 111.73 1.5343
|
|
IC C34 C32 *C33 H3X 1.5343 111.73 -120.85 109.62 1.1140
|
|
IC H3X C32 *C33 H3Y 1.1140 109.62 -117.95 109.78 1.1144
|
|
IC C32 C33 C34 C35 1.5447 111.73 -176.74 112.91 1.5345
|
|
IC C35 C33 *C34 H4X 1.5345 112.91 -121.67 109.15 1.1134
|
|
IC H4X C33 *C34 H4Y 1.1134 109.15 -117.32 108.98 1.1134
|
|
IC C33 C34 C35 C36 1.5343 112.91 178.63 112.42 1.5349
|
|
IC C36 C34 *C35 H5X 1.5349 112.42 -120.99 108.94 1.1133
|
|
IC H5X C34 *C35 H5Y 1.1133 108.94 -117.41 109.31 1.1131
|
|
IC C34 C35 C36 C37 1.5345 112.42 -176.73 112.80 1.5356
|
|
IC C37 C35 *C36 H6X 1.5356 112.80 -121.69 109.16 1.1130
|
|
IC H6X C35 *C36 H6Y 1.1130 109.16 -117.32 108.94 1.1133
|
|
IC C35 C36 C37 C38 1.5349 112.80 178.92 112.27 1.5402
|
|
IC C38 C36 *C37 H7X 1.5402 112.27 -121.37 108.23 1.1139
|
|
IC H7X C36 *C37 H7Y 1.1139 108.23 -117.01 109.05 1.1137
|
|
IC C36 C37 C38 C39 1.5356 112.27 -174.92 111.69 1.5099
|
|
IC C39 C37 *C38 H8X 1.5099 111.69 -124.14 107.77 1.1124
|
|
IC H8X C37 *C38 H8Y 1.1124 107.77 -115.13 108.30 1.1128
|
|
IC C37 C38 C39 C310 1.5402 111.69 -121.39 127.35 1.3470
|
|
IC C310 C38 *C39 H9X 1.3470 127.35 179.11 114.24 1.1012
|
|
IC C38 C39 C310 C311 1.5099 127.35 -0.69 127.25 1.5096
|
|
IC C311 C39 *C310 H10X 1.5096 127.25 179.82 118.43 1.1012
|
|
IC C39 C310 C311 C312 1.3470 127.25 106.03 111.65 1.5393
|
|
IC C312 C310 *C311 H11X 1.5393 111.65 -121.49 112.10 1.1123
|
|
IC H11X C310 *C311 H11Y 1.1123 112.10 -117.95 109.83 1.1127
|
|
IC C310 C311 C312 C313 1.5096 111.65 179.63 112.41 1.5355
|
|
IC C313 C311 *C312 H12X 1.5355 112.41 -121.09 109.75 1.1135
|
|
IC H12X C311 *C312 H12Y 1.1135 109.75 -118.07 109.46 1.1143
|
|
IC C311 C312 C313 C314 1.5393 112.41 -178.89 112.60 1.5347
|
|
IC C314 C312 *C313 H13X 1.5347 112.60 -121.37 109.10 1.1131
|
|
IC H13X C312 *C313 H13Y 1.1131 109.10 -117.41 109.08 1.1131
|
|
IC C312 C313 C314 C315 1.5355 112.60 179.88 112.66 1.5347
|
|
IC C315 C313 *C314 H14X 1.5347 112.66 -121.27 109.06 1.1132
|
|
IC H14X C313 *C314 H14Y 1.1132 109.06 -117.36 109.14 1.1133
|
|
IC C313 C314 C315 C316 1.5347 112.66 -179.12 112.61 1.5348
|
|
IC C316 C314 *C315 H15X 1.5348 112.61 -121.34 109.09 1.1132
|
|
IC H15X C314 *C315 H15Y 1.1132 109.09 -117.41 109.09 1.1132
|
|
IC C314 C315 C316 C317 1.5347 112.61 179.83 112.71 1.5340
|
|
IC C317 C315 *C316 H16X 1.5340 112.71 -121.28 109.10 1.1132
|
|
IC H16X C315 *C316 H16Y 1.1132 109.10 -117.35 109.13 1.1133
|
|
IC C315 C316 C317 C318 1.5348 112.71 -179.67 113.30 1.5309
|
|
IC C318 C316 *C317 H17X 1.5309 113.30 -121.68 108.77 1.1141
|
|
IC H17X C316 *C317 H17Y 1.1141 108.77 -116.68 108.76 1.1141
|
|
IC C316 C317 C318 H18X 1.5340 113.30 -59.94 110.46 1.1113
|
|
IC H18X C317 *C318 H18Y 1.1113 110.46 119.86 110.45 1.1113
|
|
IC H18X C317 *C318 H18Z 1.1113 110.46 -120.06 110.61 1.1112
|
|
|
|
RESI DOPA -1.00 ! 2,3-dioleoyl-D-glycero-1-phosphatidic acid
|
|
!
|
|
! R1 - CH2
|
|
! |
|
|
! R2 - CH
|
|
! | (-)
|
|
! CH2 - PO4 - H
|
|
!
|
|
! Polar Head and glycerol backbone
|
|
GROUP ! H12
|
|
! |
|
|
ATOM P PL 1.50 ! (-) O13 O12
|
|
ATOM O13 O2L -0.82 ! \ / alpha3
|
|
ATOM O14 O2L -0.82 ! P (+)
|
|
ATOM O12 OHL -0.68 ! / \ alpha2
|
|
ATOM H12 HOL 0.34 ! (-) O14 O11
|
|
ATOM O11 OSLP -0.62 ! |
|
|
ATOM C1 CTL2 -0.08 ! | alpha1
|
|
ATOM HA HAL2 0.09 ! HA---C1---HB
|
|
ATOM HB HAL2 0.09 ! | theta1
|
|
GROUP ! |
|
|
ATOM C2 CTL1 0.17 ! HS---C2--------------
|
|
ATOM HS HAL1 0.09 ! | beta1 |
|
|
ATOM O21 OSL -0.49 ! O22 O21 theta3
|
|
ATOM C21 CL 0.90 ! \\ / beta2 |
|
|
ATOM O22 OBL -0.63 ! C21 |
|
|
ATOM C22 CTL2 -0.22 ! | beta3 |
|
|
ATOM H2R HAL2 0.09 ! H2R---C22---H2S |
|
|
ATOM H2S HAL2 0.09 ! | |
|
|
GROUP ! | beta4 |
|
|
ATOM C3 CTL2 0.08 ! | |
|
|
ATOM HX HAL2 0.09 ! | HX---C3---HY
|
|
ATOM HY HAL2 0.09 ! | | gamma1
|
|
ATOM O31 OSL -0.49 ! | O32 O31
|
|
ATOM C31 CL 0.90 ! | \\ / gamma2
|
|
ATOM O32 OBL -0.63 ! | C31
|
|
ATOM C32 CTL2 -0.22 ! | | gamma3
|
|
ATOM H2X HAL2 0.09 ! | H2X---C32---H2Y
|
|
ATOM H2Y HAL2 0.09 ! | |
|
|
GROUP ! | | gamma4
|
|
ATOM C23 CTL2 -0.18 ! | |
|
|
ATOM H3R HAL2 0.09 ! H3R ---C23---H3S |
|
|
ATOM H3S HAL2 0.09 ! | |
|
|
GROUP ! | |
|
|
ATOM C24 CTL2 -0.18 ! | |
|
|
ATOM H4R HAL2 0.09 ! H4R ---C24---H4S |
|
|
ATOM H4S HAL2 0.09 ! | |
|
|
GROUP ! | |
|
|
ATOM C25 CTL2 -0.18 ! | |
|
|
ATOM H5R HAL2 0.09 ! H5R ---C25---H5S |
|
|
ATOM H5S HAL2 0.09 ! | |
|
|
GROUP ! | |
|
|
ATOM C26 CTL2 -0.18 ! | |
|
|
ATOM H6R HAL2 0.09 ! H6R ---C26---H6S |
|
|
ATOM H6S HAL2 0.09 ! | |
|
|
GROUP ! | |
|
|
ATOM C27 CTL2 -0.18 ! | |
|
|
ATOM H7R HAL2 0.09 ! H7R ---C27---H7S |
|
|
ATOM H7S HAL2 0.09 ! | |
|
|
GROUP ! | |
|
|
ATOM C28 CTL2 -0.18 ! | |
|
|
ATOM H8R HAL2 0.09 ! H8R ---C28---H8S |
|
|
ATOM H8S HAL2 0.09 ! | |
|
|
GROUP ! | |
|
|
ATOM C29 CEL1 -0.15 ! | |
|
|
ATOM H9R HEL1 0.15 ! H9R ---C29 |
|
|
GROUP ! || (CIS) |
|
|
ATOM C210 CEL1 -0.15 ! || |
|
|
ATOM H10R HEL1 0.15 ! H10R---C210 |
|
|
GROUP ! | |
|
|
ATOM C211 CTL2 -0.18 ! | |
|
|
ATOM H11R HAL2 0.09 ! H11R---C211--H11S |
|
|
ATOM H11S HAL2 0.09 ! | |
|
|
GROUP ! | |
|
|
ATOM C212 CTL2 -0.18 ! | |
|
|
ATOM H12R HAL2 0.09 ! H12R---C212--H12S |
|
|
ATOM H12S HAL2 0.09 ! | |
|
|
GROUP ! | |
|
|
ATOM C213 CTL2 -0.18 ! | |
|
|
ATOM H13R HAL2 0.09 ! H13R---C213--H13S |
|
|
ATOM H13S HAL2 0.09 ! | |
|
|
GROUP ! | |
|
|
ATOM C214 CTL2 -0.18 ! | |
|
|
ATOM H14R HAL2 0.09 ! H14R---C214--H14S |
|
|
ATOM H14S HAL2 0.09 ! | |
|
|
GROUP ! | |
|
|
ATOM C215 CTL2 -0.18 ! | |
|
|
ATOM H15R HAL2 0.09 ! H15R---C215--H15S |
|
|
ATOM H15S HAL2 0.09 ! | |
|
|
GROUP ! | |
|
|
ATOM C216 CTL2 -0.18 ! | |
|
|
ATOM H16R HAL2 0.09 ! H16R---C216--H16S |
|
|
ATOM H16S HAL2 0.09 ! | |
|
|
GROUP ! | |
|
|
ATOM C217 CTL2 -0.18 ! | |
|
|
ATOM H17R HAL2 0.09 ! H17R---C217--H17S |
|
|
ATOM H17S HAL2 0.09 ! | |
|
|
GROUP ! | |
|
|
ATOM C218 CTL3 -0.27 ! | |
|
|
ATOM H18R HAL3 0.09 ! H18R---C218--H18S |
|
|
ATOM H18S HAL3 0.09 ! | |
|
|
ATOM H18T HAL3 0.09 ! H18T |
|
|
GROUP ! |
|
|
ATOM C33 CTL2 -0.18 ! |
|
|
ATOM H3X HAL2 0.09 ! H3X ---C33---H3Y
|
|
ATOM H3Y HAL2 0.09 ! |
|
|
GROUP ! |
|
|
ATOM C34 CTL2 -0.18 ! |
|
|
ATOM H4X HAL2 0.09 ! H4X ---C34---H4Y
|
|
ATOM H4Y HAL2 0.09 ! |
|
|
GROUP ! |
|
|
ATOM C35 CTL2 -0.18 ! |
|
|
ATOM H5X HAL2 0.09 ! H5X ---C35---H5Y
|
|
ATOM H5Y HAL2 0.09 ! |
|
|
GROUP ! |
|
|
ATOM C36 CTL2 -0.18 ! |
|
|
ATOM H6X HAL2 0.09 ! H6X ---C36---H6Y
|
|
ATOM H6Y HAL2 0.09 ! |
|
|
GROUP ! |
|
|
ATOM C37 CTL2 -0.18 ! |
|
|
ATOM H7X HAL2 0.09 ! H7X ---C37---H7Y
|
|
ATOM H7Y HAL2 0.09 ! |
|
|
GROUP ! |
|
|
ATOM C38 CTL2 -0.18 ! |
|
|
ATOM H8X HAL2 0.09 ! H8X ---C38---H8Y
|
|
ATOM H8Y HAL2 0.09 ! |
|
|
GROUP ! |
|
|
ATOM C39 CEL1 -0.15 ! |
|
|
ATOM H9X HEL1 0.15 ! H9X ---C39
|
|
GROUP ! ||
|
|
ATOM C310 CEL1 -0.15 ! ||
|
|
ATOM H10X HEL1 0.15 ! H10X---C310
|
|
GROUP ! |
|
|
ATOM C311 CTL2 -0.18 ! |
|
|
ATOM H11X HAL2 0.09 ! H11X---C311--H11Y
|
|
ATOM H11Y HAL2 0.09 ! |
|
|
GROUP ! |
|
|
ATOM C312 CTL2 -0.18 ! |
|
|
ATOM H12X HAL2 0.09 ! H12X---C312--H12Y
|
|
ATOM H12Y HAL2 0.09 ! |
|
|
GROUP ! |
|
|
ATOM C313 CTL2 -0.18 ! |
|
|
ATOM H13X HAL2 0.09 ! H13X---C313--H13Y
|
|
ATOM H13Y HAL2 0.09 ! |
|
|
GROUP ! |
|
|
ATOM C314 CTL2 -0.18 ! |
|
|
ATOM H14X HAL2 0.09 ! H14X---C314--H14Y
|
|
ATOM H14Y HAL2 0.09 ! |
|
|
GROUP ! |
|
|
ATOM C315 CTL2 -0.18 ! |
|
|
ATOM H15X HAL2 0.09 ! H15X---C315--H15Y
|
|
ATOM H15Y HAL2 0.09 ! |
|
|
GROUP ! |
|
|
ATOM C316 CTL2 -0.18 ! |
|
|
ATOM H16X HAL2 0.09 ! H16X---C316--H16Y
|
|
ATOM H16Y HAL2 0.09 ! |
|
|
GROUP ! |
|
|
ATOM C317 CTL2 -0.18 ! |
|
|
ATOM H17X HAL2 0.09 ! H17X---C317--H17Y
|
|
ATOM H17Y HAL2 0.09 ! |
|
|
GROUP ! |
|
|
ATOM C318 CTL3 -0.27 ! |
|
|
ATOM H18X HAL3 0.09 ! H18X---C318--H18Y
|
|
ATOM H18Y HAL3 0.09 ! |
|
|
ATOM H18Z HAL3 0.09 ! H18Z
|
|
|
|
! Polar Head
|
|
BOND O12 P P O11 P O13 P O14
|
|
BOND O12 H12 O11 C1
|
|
! Glycerol Backbone
|
|
BOND C1 HA C1 HB C1 C2
|
|
BOND C2 HS C2 C3 C2 O21
|
|
BOND C3 HX C3 HY C3 O31
|
|
! Chain from C2
|
|
BOND O21 C21
|
|
BOND C21 C22
|
|
DOUBLE C21 O22
|
|
BOND C22 H2R C22 H2S C22 C23
|
|
BOND C23 H3R C23 H3S C23 C24
|
|
BOND C24 H4R C24 H4S C24 C25
|
|
BOND C25 H5R C25 H5S C25 C26
|
|
BOND C26 H6R C26 H6S C26 C27
|
|
BOND C27 H7R C27 H7S C27 C28
|
|
BOND C28 H8R C28 H8S C28 C29
|
|
BOND C29 H9R
|
|
DOUBLE C29 C210
|
|
BOND C210 H10R C210 C211
|
|
BOND C211 H11R C211 H11S C211 C212
|
|
BOND C212 H12R C212 H12S C212 C213
|
|
BOND C213 H13R C213 H13S C213 C214
|
|
BOND C214 H14R C214 H14S C214 C215
|
|
BOND C215 H15R C215 H15S C215 C216
|
|
BOND C216 H16R C216 H16S C216 C217
|
|
BOND C217 H17R C217 H17S C217 C218
|
|
BOND C218 H18R C218 H18S C218 H18T
|
|
! Chain From C3
|
|
BOND O31 C31
|
|
BOND C31 C32
|
|
DOUBLE C31 O32
|
|
BOND C32 H2X C32 H2Y C32 C33
|
|
BOND C33 H3X C33 H3Y C33 C34
|
|
BOND C34 H4X C34 H4Y C34 C35
|
|
BOND C35 H5X C35 H5Y C35 C36
|
|
BOND C36 H6X C36 H6Y C36 C37
|
|
BOND C37 H7X C37 H7Y C37 C38
|
|
BOND C38 H8X C38 H8Y C38 C39
|
|
BOND C39 H9X
|
|
DOUBLE C39 C310
|
|
BOND C310 H10X C310 C311
|
|
BOND C311 H11X C311 H11Y C311 C312
|
|
BOND C312 H12X C312 H12Y C312 C313
|
|
BOND C313 H13X C313 H13Y C313 C314
|
|
BOND C314 H14X C314 H14Y C314 C315
|
|
BOND C315 H15X C315 H15Y C315 C316
|
|
BOND C316 H16X C316 H16Y C316 C317
|
|
BOND C317 H17X C317 H17Y C317 C318
|
|
BOND C318 H18X C318 H18Y C318 H18Z
|
|
|
|
IMPR C21 O21 C22 O22 C31 O31 C32 O32
|
|
|
|
IC O11 P O12 H12 1.5787 106.47 -176.07 105.33 0.9598
|
|
IC O12 O11 *P O13 1.5649 106.47 112.30 110.73 1.4710
|
|
IC O12 O11 *P O14 1.5649 106.47 -112.57 112.05 1.4711
|
|
IC O12 P O11 C1 1.5649 106.47 -66.24 121.23 1.4324
|
|
IC P O11 C1 C2 1.5787 121.23 -118.39 111.55 1.5575
|
|
IC C2 O11 *C1 HA 1.5575 111.55 -120.41 108.18 1.1110
|
|
IC HA O11 *C1 HB 1.1110 108.18 -118.59 113.07 1.1183
|
|
IC O11 C1 C2 C3 1.4324 111.55 53.40 111.33 1.5563
|
|
IC C3 C1 *C2 O21 1.5563 111.33 120.55 109.40 1.4416
|
|
IC C3 C1 *C2 HS 1.5563 111.33 -117.52 108.24 1.1150
|
|
IC C1 C2 O21 C21 1.5575 109.40 69.37 114.94 1.3195
|
|
IC C2 O21 C21 C22 1.4416 114.94 -160.31 109.54 1.5319
|
|
IC C22 O21 *C21 O22 1.5319 109.54 176.37 126.44 1.2150
|
|
IC O21 C21 C22 C23 1.3195 109.54 -119.57 113.41 1.5464
|
|
IC C23 C21 *C22 H2R 1.5464 113.41 -119.29 105.57 1.1109
|
|
IC H2R C21 *C22 H2S 1.1109 105.57 -116.59 109.59 1.1088
|
|
IC C1 C2 C3 O31 1.5575 111.33 -164.59 113.02 1.4460
|
|
IC O31 C2 *C3 HX 1.4460 113.02 -127.61 109.11 1.1151
|
|
IC HX C2 *C3 HY 1.1151 109.11 -114.61 107.22 1.1116
|
|
IC C2 C3 O31 C31 1.5563 113.02 -100.10 116.86 1.3192
|
|
IC C3 O31 C31 C32 1.4460 116.86 -168.86 107.89 1.5336
|
|
IC C32 O31 *C31 O32 1.5336 107.89 177.06 127.12 1.2154
|
|
IC O31 C31 C32 C33 1.3192 107.89 -165.38 112.39 1.5426
|
|
IC C33 C31 *C32 H2X 1.5426 112.39 122.05 108.50 1.1086
|
|
IC H2X C31 *C32 H2Y 1.1086 108.50 117.11 107.05 1.1092
|
|
IC C21 C22 C23 C24 1.5289 112.21 175.76 112.39 1.5338
|
|
IC C24 C22 *C23 H3R 1.5338 112.39 -120.69 109.57 1.1147
|
|
IC H3R C22 *C23 H3S 1.1147 109.57 -117.65 109.64 1.1142
|
|
IC C22 C23 C24 C25 1.5449 112.39 -179.39 112.35 1.5346
|
|
IC C25 C23 *C24 H4R 1.5346 112.35 -121.52 109.41 1.1131
|
|
IC H4R C23 *C24 H4S 1.1131 109.41 -117.57 108.97 1.1134
|
|
IC C23 C24 C25 C26 1.5338 112.35 176.31 112.80 1.5344
|
|
IC C26 C24 *C25 H5R 1.5344 112.80 -121.01 108.95 1.1135
|
|
IC H5R C24 *C25 H5S 1.1135 108.95 -117.24 109.16 1.1132
|
|
IC C24 C25 C26 C27 1.5346 112.80 -179.44 112.48 1.5356
|
|
IC C27 C25 *C26 H6R 1.5356 112.48 -121.49 109.32 1.1129
|
|
IC H6R C25 *C26 H6S 1.1129 109.32 -117.47 108.94 1.1132
|
|
IC C25 C26 C27 C28 1.5344 112.48 176.92 112.46 1.5398
|
|
IC C28 C26 *C27 H7R 1.5398 112.46 -121.38 108.40 1.1139
|
|
IC H7R C26 *C27 H7S 1.1139 108.40 -116.93 108.77 1.1139
|
|
IC C26 C27 C28 C29 1.5356 112.46 -178.53 111.43 1.5097
|
|
IC C29 C27 *C28 H8R 1.5097 111.43 -123.58 107.80 1.1132
|
|
IC H8R C27 *C28 H8S 1.1132 107.80 -115.43 108.37 1.1128
|
|
IC C27 C28 C29 C210 1.5398 111.43 -126.96 126.62 1.3465
|
|
IC C210 C28 *C29 H9R 1.3465 126.62 178.41 114.65 1.1012
|
|
IC C28 C29 C210 C211 1.5097 126.62 -1.69 126.32 1.5088
|
|
IC C211 C29 *C210 H10R 1.5088 126.32 -179.55 118.79 1.1012
|
|
IC C29 C210 C211 C212 1.3465 126.32 93.02 112.15 1.5392
|
|
IC C212 C210 *C211 H11R 1.5392 112.15 -121.30 111.28 1.1133
|
|
IC H11R C210 *C211 H11S 1.1133 111.28 -117.50 110.00 1.1126
|
|
IC C210 C211 C212 C213 1.5088 112.15 -178.81 112.29 1.5354
|
|
IC C213 C211 *C212 H12R 1.5354 112.29 -121.34 109.78 1.1133
|
|
IC H12R C211 *C212 H12S 1.1133 109.78 -118.01 109.42 1.1144
|
|
IC C211 C212 C213 C214 1.5392 112.29 179.81 112.68 1.5345
|
|
IC C214 C212 *C213 H13R 1.5345 112.68 -121.26 109.04 1.1132
|
|
IC H13R C212 *C213 H13S 1.1132 109.04 -117.39 109.10 1.1131
|
|
IC C212 C213 C214 C215 1.5354 112.68 179.80 112.59 1.5347
|
|
IC C215 C213 *C214 H14R 1.5347 112.59 -121.29 109.09 1.1132
|
|
IC H14R C213 *C214 H14S 1.1132 109.09 -117.37 109.11 1.1133
|
|
IC C213 C214 C215 C216 1.5345 112.59 -179.58 112.63 1.5347
|
|
IC C216 C214 *C215 H15R 1.5347 112.63 -121.36 109.09 1.1132
|
|
IC H15R C214 *C215 H15S 1.1132 109.09 -117.38 109.07 1.1132
|
|
IC C214 C215 C216 C217 1.5347 112.63 179.65 112.69 1.5339
|
|
IC C217 C215 *C216 H16R 1.5339 112.69 -121.27 109.11 1.1132
|
|
IC H16R C215 *C216 H16S 1.1132 109.11 -117.36 109.14 1.1132
|
|
IC C215 C216 C217 C218 1.5347 112.69 -179.93 113.30 1.5309
|
|
IC C218 C216 *C217 H17R 1.5309 113.30 -121.70 108.75 1.1140
|
|
IC H17R C216 *C217 H17S 1.1140 108.75 -116.65 108.73 1.1141
|
|
IC C216 C217 C218 H18R 1.5339 113.30 -59.98 110.46 1.1113
|
|
IC H18R C217 *C218 H18S 1.1113 110.46 119.84 110.45 1.1114
|
|
IC H18R C217 *C218 H18T 1.1113 110.46 -120.09 110.62 1.1112
|
|
IC C31 C32 C33 C34 1.5288 113.05 179.24 111.73 1.5343
|
|
IC C34 C32 *C33 H3X 1.5343 111.73 -120.85 109.62 1.1140
|
|
IC H3X C32 *C33 H3Y 1.1140 109.62 -117.95 109.78 1.1144
|
|
IC C32 C33 C34 C35 1.5447 111.73 -176.74 112.91 1.5345
|
|
IC C35 C33 *C34 H4X 1.5345 112.91 -121.67 109.15 1.1134
|
|
IC H4X C33 *C34 H4Y 1.1134 109.15 -117.32 108.98 1.1134
|
|
IC C33 C34 C35 C36 1.5343 112.91 178.63 112.42 1.5349
|
|
IC C36 C34 *C35 H5X 1.5349 112.42 -120.99 108.94 1.1133
|
|
IC H5X C34 *C35 H5Y 1.1133 108.94 -117.41 109.31 1.1131
|
|
IC C34 C35 C36 C37 1.5345 112.42 -176.73 112.80 1.5356
|
|
IC C37 C35 *C36 H6X 1.5356 112.80 -121.69 109.16 1.1130
|
|
IC H6X C35 *C36 H6Y 1.1130 109.16 -117.32 108.94 1.1133
|
|
IC C35 C36 C37 C38 1.5349 112.80 178.92 112.27 1.5402
|
|
IC C38 C36 *C37 H7X 1.5402 112.27 -121.37 108.23 1.1139
|
|
IC H7X C36 *C37 H7Y 1.1139 108.23 -117.01 109.05 1.1137
|
|
IC C36 C37 C38 C39 1.5356 112.27 -174.92 111.69 1.5099
|
|
IC C39 C37 *C38 H8X 1.5099 111.69 -124.14 107.77 1.1124
|
|
IC H8X C37 *C38 H8Y 1.1124 107.77 -115.13 108.30 1.1128
|
|
IC C37 C38 C39 C310 1.5402 111.69 -121.39 127.35 1.3470
|
|
IC C310 C38 *C39 H9X 1.3470 127.35 179.11 114.24 1.1012
|
|
IC C38 C39 C310 C311 1.5099 127.35 -0.69 127.25 1.5096
|
|
IC C311 C39 *C310 H10X 1.5096 127.25 179.82 118.43 1.1012
|
|
IC C39 C310 C311 C312 1.3470 127.25 106.03 111.65 1.5393
|
|
IC C312 C310 *C311 H11X 1.5393 111.65 -121.49 112.10 1.1123
|
|
IC H11X C310 *C311 H11Y 1.1123 112.10 -117.95 109.83 1.1127
|
|
IC C310 C311 C312 C313 1.5096 111.65 179.63 112.41 1.5355
|
|
IC C313 C311 *C312 H12X 1.5355 112.41 -121.09 109.75 1.1135
|
|
IC H12X C311 *C312 H12Y 1.1135 109.75 -118.07 109.46 1.1143
|
|
IC C311 C312 C313 C314 1.5393 112.41 -178.89 112.60 1.5347
|
|
IC C314 C312 *C313 H13X 1.5347 112.60 -121.37 109.10 1.1131
|
|
IC H13X C312 *C313 H13Y 1.1131 109.10 -117.41 109.08 1.1131
|
|
IC C312 C313 C314 C315 1.5355 112.60 179.88 112.66 1.5347
|
|
IC C315 C313 *C314 H14X 1.5347 112.66 -121.27 109.06 1.1132
|
|
IC H14X C313 *C314 H14Y 1.1132 109.06 -117.36 109.14 1.1133
|
|
IC C313 C314 C315 C316 1.5347 112.66 -179.12 112.61 1.5348
|
|
IC C316 C314 *C315 H15X 1.5348 112.61 -121.34 109.09 1.1132
|
|
IC H15X C314 *C315 H15Y 1.1132 109.09 -117.41 109.09 1.1132
|
|
IC C314 C315 C316 C317 1.5347 112.61 179.83 112.71 1.5340
|
|
IC C317 C315 *C316 H16X 1.5340 112.71 -121.28 109.10 1.1132
|
|
IC H16X C315 *C316 H16Y 1.1132 109.10 -117.35 109.13 1.1133
|
|
IC C315 C316 C317 C318 1.5348 112.71 -179.67 113.30 1.5309
|
|
IC C318 C316 *C317 H17X 1.5309 113.30 -121.68 108.77 1.1141
|
|
IC H17X C316 *C317 H17Y 1.1141 108.77 -116.68 108.76 1.1141
|
|
IC C316 C317 C318 H18X 1.5340 113.30 -59.94 110.46 1.1113
|
|
IC H18X C317 *C318 H18Y 1.1113 110.46 119.86 110.45 1.1113
|
|
IC H18X C317 *C318 H18Z 1.1113 110.46 -120.06 110.61 1.1112
|
|
|
|
RESI DOPG -1.00 ! 2,3-dioleoyl-D-glycero-1-phosphatidylglycerol
|
|
!
|
|
! R1 - CH2
|
|
! |
|
|
! R2 - CH
|
|
! |
|
|
! CH2 - PO4 - CH2 - CH(OH) - CH2OH
|
|
!
|
|
! Polar Head and glycerol backbone
|
|
GROUP !
|
|
ATOM C13 CTL2 0.05 !
|
|
ATOM H13A HAL2 0.09 ! H13A
|
|
ATOM H13B HAL2 0.09 ! |
|
|
ATOM OC3 OHL -0.65 ! |
|
|
ATOM HO3 HOL 0.42 ! H13B--C13---OC3--HO3
|
|
GROUP ! |
|
|
ATOM C12 CTL1 0.14 ! |
|
|
ATOM H12A HAL1 0.09 ! |
|
|
ATOM OC2 OHL -0.65 ! H12A--C12---OC2--HO2
|
|
ATOM HO2 HOL 0.42 ! |
|
|
GROUP ! | alpha5
|
|
ATOM C11 CTL2 -0.08 ! |
|
|
ATOM H11A HAL2 0.09 ! H11A--C11---H11B
|
|
ATOM H11B HAL2 0.09 ! | alpha4
|
|
ATOM P PL 1.50 ! (-) O13 O12
|
|
ATOM O13 O2L -0.78 ! \ / alpha3
|
|
ATOM O14 O2L -0.78 ! P (+)
|
|
ATOM O12 OSLP -0.57 ! / \ alpha2
|
|
ATOM O11 OSLP -0.57 ! (-) O14 O11
|
|
ATOM C1 CTL2 -0.08 ! | alpha1
|
|
ATOM HA HAL2 0.09 ! HA---C1---HB
|
|
ATOM HB HAL2 0.09 ! | theta1
|
|
GROUP ! |
|
|
ATOM C2 CTL1 0.17 ! HS---C2--------------
|
|
ATOM HS HAL1 0.09 ! | beta1 |
|
|
ATOM O21 OSL -0.49 ! O22 O21 theta3
|
|
ATOM C21 CL 0.90 ! \\ / beta2 |
|
|
ATOM O22 OBL -0.63 ! C21 |
|
|
ATOM C22 CTL2 -0.22 ! | beta3 |
|
|
ATOM H2R HAL2 0.09 ! H2R---C22---H2S |
|
|
ATOM H2S HAL2 0.09 ! | |
|
|
GROUP ! | beta4 |
|
|
ATOM C3 CTL2 0.08 ! | |
|
|
ATOM HX HAL2 0.09 ! | HX---C3---HY
|
|
ATOM HY HAL2 0.09 ! | | gamma1
|
|
ATOM O31 OSL -0.49 ! | O32 O31
|
|
ATOM C31 CL 0.90 ! | \\ / gamma2
|
|
ATOM O32 OBL -0.63 ! | C31
|
|
ATOM C32 CTL2 -0.22 ! | | gamma3
|
|
ATOM H2X HAL2 0.09 ! | H2X---C32---H2Y
|
|
ATOM H2Y HAL2 0.09 ! | |
|
|
GROUP ! | | gamma4
|
|
ATOM C23 CTL2 -0.18 ! | |
|
|
ATOM H3R HAL2 0.09 ! H3R ---C23---H3S |
|
|
ATOM H3S HAL2 0.09 ! | |
|
|
GROUP ! | |
|
|
ATOM C24 CTL2 -0.18 ! | |
|
|
ATOM H4R HAL2 0.09 ! H4R ---C24---H4S |
|
|
ATOM H4S HAL2 0.09 ! | |
|
|
GROUP ! | |
|
|
ATOM C25 CTL2 -0.18 ! | |
|
|
ATOM H5R HAL2 0.09 ! H5R ---C25---H5S |
|
|
ATOM H5S HAL2 0.09 ! | |
|
|
GROUP ! | |
|
|
ATOM C26 CTL2 -0.18 ! | |
|
|
ATOM H6R HAL2 0.09 ! H6R ---C26---H6S |
|
|
ATOM H6S HAL2 0.09 ! | |
|
|
GROUP ! | |
|
|
ATOM C27 CTL2 -0.18 ! | |
|
|
ATOM H7R HAL2 0.09 ! H7R ---C27---H7S |
|
|
ATOM H7S HAL2 0.09 ! | |
|
|
GROUP ! | |
|
|
ATOM C28 CTL2 -0.18 ! | |
|
|
ATOM H8R HAL2 0.09 ! H8R ---C28---H8S |
|
|
ATOM H8S HAL2 0.09 ! | |
|
|
GROUP ! | |
|
|
ATOM C29 CEL1 -0.15 ! | |
|
|
ATOM H9R HEL1 0.15 ! H9R ---C29 |
|
|
GROUP ! || (CIS) |
|
|
ATOM C210 CEL1 -0.15 ! || |
|
|
ATOM H10R HEL1 0.15 ! H10R---C210 |
|
|
GROUP ! | |
|
|
ATOM C211 CTL2 -0.18 ! | |
|
|
ATOM H11R HAL2 0.09 ! H11R---C211--H11S |
|
|
ATOM H11S HAL2 0.09 ! | |
|
|
GROUP ! | |
|
|
ATOM C212 CTL2 -0.18 ! | |
|
|
ATOM H12R HAL2 0.09 ! H12R---C212--H12S |
|
|
ATOM H12S HAL2 0.09 ! | |
|
|
GROUP ! | |
|
|
ATOM C213 CTL2 -0.18 ! | |
|
|
ATOM H13R HAL2 0.09 ! H13R---C213--H13S |
|
|
ATOM H13S HAL2 0.09 ! | |
|
|
GROUP ! | |
|
|
ATOM C214 CTL2 -0.18 ! | |
|
|
ATOM H14R HAL2 0.09 ! H14R---C214--H14S |
|
|
ATOM H14S HAL2 0.09 ! | |
|
|
GROUP ! | |
|
|
ATOM C215 CTL2 -0.18 ! | |
|
|
ATOM H15R HAL2 0.09 ! H15R---C215--H15S |
|
|
ATOM H15S HAL2 0.09 ! | |
|
|
GROUP ! | |
|
|
ATOM C216 CTL2 -0.18 ! | |
|
|
ATOM H16R HAL2 0.09 ! H16R---C216--H16S |
|
|
ATOM H16S HAL2 0.09 ! | |
|
|
GROUP ! | |
|
|
ATOM C217 CTL2 -0.18 ! | |
|
|
ATOM H17R HAL2 0.09 ! H17R---C217--H17S |
|
|
ATOM H17S HAL2 0.09 ! | |
|
|
GROUP ! | |
|
|
ATOM C218 CTL3 -0.27 ! | |
|
|
ATOM H18R HAL3 0.09 ! H18R---C218--H18S |
|
|
ATOM H18S HAL3 0.09 ! | |
|
|
ATOM H18T HAL3 0.09 ! H18T |
|
|
GROUP ! |
|
|
ATOM C33 CTL2 -0.18 ! |
|
|
ATOM H3X HAL2 0.09 ! H3X ---C33---H3Y
|
|
ATOM H3Y HAL2 0.09 ! |
|
|
GROUP ! |
|
|
ATOM C34 CTL2 -0.18 ! |
|
|
ATOM H4X HAL2 0.09 ! H4X ---C34---H4Y
|
|
ATOM H4Y HAL2 0.09 ! |
|
|
GROUP ! |
|
|
ATOM C35 CTL2 -0.18 ! |
|
|
ATOM H5X HAL2 0.09 ! H5X ---C35---H5Y
|
|
ATOM H5Y HAL2 0.09 ! |
|
|
GROUP ! |
|
|
ATOM C36 CTL2 -0.18 ! |
|
|
ATOM H6X HAL2 0.09 ! H6X ---C36---H6Y
|
|
ATOM H6Y HAL2 0.09 ! |
|
|
GROUP ! |
|
|
ATOM C37 CTL2 -0.18 ! |
|
|
ATOM H7X HAL2 0.09 ! H7X ---C37---H7Y
|
|
ATOM H7Y HAL2 0.09 ! |
|
|
GROUP ! |
|
|
ATOM C38 CTL2 -0.18 ! |
|
|
ATOM H8X HAL2 0.09 ! H8X ---C38---H8Y
|
|
ATOM H8Y HAL2 0.09 ! |
|
|
GROUP ! |
|
|
ATOM C39 CEL1 -0.15 ! |
|
|
ATOM H9X HEL1 0.15 ! H9X ---C39
|
|
GROUP ! ||
|
|
ATOM C310 CEL1 -0.15 ! ||
|
|
ATOM H10X HEL1 0.15 ! H10X---C310
|
|
GROUP ! |
|
|
ATOM C311 CTL2 -0.18 ! |
|
|
ATOM H11X HAL2 0.09 ! H11X---C311--H11Y
|
|
ATOM H11Y HAL2 0.09 ! |
|
|
GROUP ! |
|
|
ATOM C312 CTL2 -0.18 ! |
|
|
ATOM H12X HAL2 0.09 ! H12X---C312--H12Y
|
|
ATOM H12Y HAL2 0.09 ! |
|
|
GROUP ! |
|
|
ATOM C313 CTL2 -0.18 ! |
|
|
ATOM H13X HAL2 0.09 ! H13X---C313--H13Y
|
|
ATOM H13Y HAL2 0.09 ! |
|
|
GROUP ! |
|
|
ATOM C314 CTL2 -0.18 ! |
|
|
ATOM H14X HAL2 0.09 ! H14X---C314--H14Y
|
|
ATOM H14Y HAL2 0.09 ! |
|
|
GROUP ! |
|
|
ATOM C315 CTL2 -0.18 ! |
|
|
ATOM H15X HAL2 0.09 ! H15X---C315--H15Y
|
|
ATOM H15Y HAL2 0.09 ! |
|
|
GROUP ! |
|
|
ATOM C316 CTL2 -0.18 ! |
|
|
ATOM H16X HAL2 0.09 ! H16X---C316--H16Y
|
|
ATOM H16Y HAL2 0.09 ! |
|
|
GROUP ! |
|
|
ATOM C317 CTL2 -0.18 ! |
|
|
ATOM H17X HAL2 0.09 ! H17X---C317--H17Y
|
|
ATOM H17Y HAL2 0.09 ! |
|
|
GROUP ! |
|
|
ATOM C318 CTL3 -0.27 ! |
|
|
ATOM H18X HAL3 0.09 ! H18X---C318--H18Y
|
|
ATOM H18Y HAL3 0.09 ! |
|
|
ATOM H18Z HAL3 0.09 ! H18Z
|
|
|
|
! Polar Head
|
|
BOND HO3 OC3 OC3 C13 C13 H13A C13 H13B C13 C12
|
|
BOND HO2 OC2 OC2 C12 C12 H12A C12 C11
|
|
BOND C11 H11A C11 H11B C11 O12 O11 C1
|
|
BOND O12 P P O11 P O13 P O14
|
|
! Glycerol Backbone
|
|
BOND C1 HA C1 HB C1 C2
|
|
BOND C2 HS C2 C3 C2 O21
|
|
BOND C3 HX C3 HY C3 O31
|
|
! Chain from C2
|
|
BOND O21 C21
|
|
BOND C21 C22
|
|
DOUBLE C21 O22
|
|
BOND C22 H2R C22 H2S C22 C23
|
|
BOND C23 H3R C23 H3S C23 C24
|
|
BOND C24 H4R C24 H4S C24 C25
|
|
BOND C25 H5R C25 H5S C25 C26
|
|
BOND C26 H6R C26 H6S C26 C27
|
|
BOND C27 H7R C27 H7S C27 C28
|
|
BOND C28 H8R C28 H8S C28 C29
|
|
BOND C29 H9R
|
|
DOUBLE C29 C210
|
|
BOND C210 H10R C210 C211
|
|
BOND C211 H11R C211 H11S C211 C212
|
|
BOND C212 H12R C212 H12S C212 C213
|
|
BOND C213 H13R C213 H13S C213 C214
|
|
BOND C214 H14R C214 H14S C214 C215
|
|
BOND C215 H15R C215 H15S C215 C216
|
|
BOND C216 H16R C216 H16S C216 C217
|
|
BOND C217 H17R C217 H17S C217 C218
|
|
BOND C218 H18R C218 H18S C218 H18T
|
|
! Chain From C3
|
|
BOND O31 C31
|
|
BOND C31 C32
|
|
DOUBLE C31 O32
|
|
BOND C32 H2X C32 H2Y C32 C33
|
|
BOND C33 H3X C33 H3Y C33 C34
|
|
BOND C34 H4X C34 H4Y C34 C35
|
|
BOND C35 H5X C35 H5Y C35 C36
|
|
BOND C36 H6X C36 H6Y C36 C37
|
|
BOND C37 H7X C37 H7Y C37 C38
|
|
BOND C38 H8X C38 H8Y C38 C39
|
|
BOND C39 H9X
|
|
DOUBLE C39 C310
|
|
BOND C310 H10X C310 C311
|
|
BOND C311 H11X C311 H11Y C311 C312
|
|
BOND C312 H12X C312 H12Y C312 C313
|
|
BOND C313 H13X C313 H13Y C313 C314
|
|
BOND C314 H14X C314 H14Y C314 C315
|
|
BOND C315 H15X C315 H15Y C315 C316
|
|
BOND C316 H16X C316 H16Y C316 C317
|
|
BOND C317 H17X C317 H17Y C317 C318
|
|
BOND C318 H18X C318 H18Y C318 H18Z
|
|
|
|
IMPR C21 O21 C22 O22 C31 O31 C32 O32
|
|
|
|
IC C13 C12 C11 O12 1.5583 113.89 93.01 113.50 1.4295
|
|
IC OC3 C13 C12 C11 1.4375 112.31 69.20 113.89 1.5573
|
|
IC OC3 C12 *C13 H13A 1.4375 112.31 119.90 108.06 1.1118
|
|
IC OC3 C12 *C13 H13B 1.4375 112.31 -123.06 109.89 1.1097
|
|
IC C12 C13 OC3 HO3 1.5583 112.31 -141.84 106.96 0.9777
|
|
IC C11 C13 *C12 OC2 1.5573 113.89 121.65 107.64 1.4259
|
|
IC OC2 C13 *C12 H12A 1.4259 107.64 117.84 109.30 1.1131
|
|
IC C13 C12 OC2 HO2 1.5583 107.64 38.09 100.52 0.9671
|
|
IC O12 C12 *C11 H11A 1.4295 113.50 -126.35 109.70 1.1125
|
|
IC H11A C12 *C11 H11B 1.1125 109.70 -115.65 107.71 1.1131
|
|
IC C12 C11 O12 P 1.5573 113.50 -72.69 124.80 1.5783
|
|
IC C11 O12 P O11 1.4295 124.80 -30.02 102.66 1.5825
|
|
IC O11 O12 *P O13 1.5825 102.66 113.88 109.00 1.4783
|
|
IC O11 O12 *P O14 1.5825 102.66 -115.27 109.77 1.4781
|
|
IC O12 P O11 C1 1.5783 102.66 -80.21 120.83 1.4246
|
|
IC P O11 C1 C2 1.5825 120.83 177.68 108.67 1.5488
|
|
IC C2 O11 *C1 HA 1.5488 108.67 -120.91 111.25 1.1145
|
|
IC HA O11 *C1 HB 1.1145 111.25 -120.47 110.06 1.1152
|
|
IC O11 C1 C2 C3 1.4246 108.67 45.70 110.42 1.5580
|
|
IC C3 C1 *C2 O21 1.5580 110.42 120.25 110.13 1.4420
|
|
IC C3 C1 *C2 HS 1.5580 110.42 -116.94 108.10 1.1164
|
|
IC C1 C2 O21 C21 1.5488 110.13 74.82 114.08 1.3218
|
|
IC C2 O21 C21 C22 1.4420 114.08 -171.58 108.87 1.5297
|
|
IC C22 O21 *C21 O22 1.5297 108.87 -179.18 126.27 1.2166
|
|
IC O21 C21 C22 C23 1.3218 108.87 167.60 112.03 1.5460
|
|
IC C23 C21 *C22 H2R 1.5460 112.03 -121.40 108.25 1.1088
|
|
IC H2R C21 *C22 H2S 1.1088 108.25 -117.05 107.34 1.1068
|
|
IC C1 C2 C3 O31 1.5488 110.42 -172.10 112.95 1.4472
|
|
IC O31 C2 *C3 HX 1.4472 112.95 -119.90 106.80 1.1123
|
|
IC HX C2 *C3 HY 1.1123 106.80 -114.66 109.95 1.1147
|
|
IC C2 C3 O31 C31 1.5580 112.95 84.38 114.39 1.3267
|
|
IC C3 O31 C31 C32 1.4472 114.39 176.82 109.50 1.5275
|
|
IC C32 O31 *C31 O32 1.5275 109.50 -179.44 126.11 1.2173
|
|
IC O31 C31 C32 C33 1.3267 109.50 -66.76 112.63 1.5535
|
|
IC C33 C31 *C32 H2X 1.5535 112.63 121.43 107.50 1.1085
|
|
IC H2X C31 *C32 H2Y 1.1085 107.50 116.64 107.32 1.1097
|
|
IC C21 C22 C23 C24 1.5289 112.21 175.76 112.39 1.5338
|
|
IC C24 C22 *C23 H3R 1.5338 112.39 -120.69 109.57 1.1147
|
|
IC H3R C22 *C23 H3S 1.1147 109.57 -117.65 109.64 1.1142
|
|
IC C22 C23 C24 C25 1.5449 112.39 -179.39 112.35 1.5346
|
|
IC C25 C23 *C24 H4R 1.5346 112.35 -121.52 109.41 1.1131
|
|
IC H4R C23 *C24 H4S 1.1131 109.41 -117.57 108.97 1.1134
|
|
IC C23 C24 C25 C26 1.5338 112.35 176.31 112.80 1.5344
|
|
IC C26 C24 *C25 H5R 1.5344 112.80 -121.01 108.95 1.1135
|
|
IC H5R C24 *C25 H5S 1.1135 108.95 -117.24 109.16 1.1132
|
|
IC C24 C25 C26 C27 1.5346 112.80 -179.44 112.48 1.5356
|
|
IC C27 C25 *C26 H6R 1.5356 112.48 -121.49 109.32 1.1129
|
|
IC H6R C25 *C26 H6S 1.1129 109.32 -117.47 108.94 1.1132
|
|
IC C25 C26 C27 C28 1.5344 112.48 176.92 112.46 1.5398
|
|
IC C28 C26 *C27 H7R 1.5398 112.46 -121.38 108.40 1.1139
|
|
IC H7R C26 *C27 H7S 1.1139 108.40 -116.93 108.77 1.1139
|
|
IC C26 C27 C28 C29 1.5356 112.46 -178.53 111.43 1.5097
|
|
IC C29 C27 *C28 H8R 1.5097 111.43 -123.58 107.80 1.1132
|
|
IC H8R C27 *C28 H8S 1.1132 107.80 -115.43 108.37 1.1128
|
|
IC C27 C28 C29 C210 1.5398 111.43 -126.96 126.62 1.3465
|
|
IC C210 C28 *C29 H9R 1.3465 126.62 178.41 114.65 1.1012
|
|
IC C28 C29 C210 C211 1.5097 126.62 -1.69 126.32 1.5088
|
|
IC C211 C29 *C210 H10R 1.5088 126.32 -179.55 118.79 1.1012
|
|
IC C29 C210 C211 C212 1.3465 126.32 93.02 112.15 1.5392
|
|
IC C212 C210 *C211 H11R 1.5392 112.15 -121.30 111.28 1.1133
|
|
IC H11R C210 *C211 H11S 1.1133 111.28 -117.50 110.00 1.1126
|
|
IC C210 C211 C212 C213 1.5088 112.15 -178.81 112.29 1.5354
|
|
IC C213 C211 *C212 H12R 1.5354 112.29 -121.34 109.78 1.1133
|
|
IC H12R C211 *C212 H12S 1.1133 109.78 -118.01 109.42 1.1144
|
|
IC C211 C212 C213 C214 1.5392 112.29 179.81 112.68 1.5345
|
|
IC C214 C212 *C213 H13R 1.5345 112.68 -121.26 109.04 1.1132
|
|
IC H13R C212 *C213 H13S 1.1132 109.04 -117.39 109.10 1.1131
|
|
IC C212 C213 C214 C215 1.5354 112.68 179.80 112.59 1.5347
|
|
IC C215 C213 *C214 H14R 1.5347 112.59 -121.29 109.09 1.1132
|
|
IC H14R C213 *C214 H14S 1.1132 109.09 -117.37 109.11 1.1133
|
|
IC C213 C214 C215 C216 1.5345 112.59 -179.58 112.63 1.5347
|
|
IC C216 C214 *C215 H15R 1.5347 112.63 -121.36 109.09 1.1132
|
|
IC H15R C214 *C215 H15S 1.1132 109.09 -117.38 109.07 1.1132
|
|
IC C214 C215 C216 C217 1.5347 112.63 179.65 112.69 1.5339
|
|
IC C217 C215 *C216 H16R 1.5339 112.69 -121.27 109.11 1.1132
|
|
IC H16R C215 *C216 H16S 1.1132 109.11 -117.36 109.14 1.1132
|
|
IC C215 C216 C217 C218 1.5347 112.69 -179.93 113.30 1.5309
|
|
IC C218 C216 *C217 H17R 1.5309 113.30 -121.70 108.75 1.1140
|
|
IC H17R C216 *C217 H17S 1.1140 108.75 -116.65 108.73 1.1141
|
|
IC C216 C217 C218 H18R 1.5339 113.30 -59.98 110.46 1.1113
|
|
IC H18R C217 *C218 H18S 1.1113 110.46 119.84 110.45 1.1114
|
|
IC H18R C217 *C218 H18T 1.1113 110.46 -120.09 110.62 1.1112
|
|
IC C31 C32 C33 C34 1.5288 113.05 179.24 111.73 1.5343
|
|
IC C34 C32 *C33 H3X 1.5343 111.73 -120.85 109.62 1.1140
|
|
IC H3X C32 *C33 H3Y 1.1140 109.62 -117.95 109.78 1.1144
|
|
IC C32 C33 C34 C35 1.5447 111.73 -176.74 112.91 1.5345
|
|
IC C35 C33 *C34 H4X 1.5345 112.91 -121.67 109.15 1.1134
|
|
IC H4X C33 *C34 H4Y 1.1134 109.15 -117.32 108.98 1.1134
|
|
IC C33 C34 C35 C36 1.5343 112.91 178.63 112.42 1.5349
|
|
IC C36 C34 *C35 H5X 1.5349 112.42 -120.99 108.94 1.1133
|
|
IC H5X C34 *C35 H5Y 1.1133 108.94 -117.41 109.31 1.1131
|
|
IC C34 C35 C36 C37 1.5345 112.42 -176.73 112.80 1.5356
|
|
IC C37 C35 *C36 H6X 1.5356 112.80 -121.69 109.16 1.1130
|
|
IC H6X C35 *C36 H6Y 1.1130 109.16 -117.32 108.94 1.1133
|
|
IC C35 C36 C37 C38 1.5349 112.80 178.92 112.27 1.5402
|
|
IC C38 C36 *C37 H7X 1.5402 112.27 -121.37 108.23 1.1139
|
|
IC H7X C36 *C37 H7Y 1.1139 108.23 -117.01 109.05 1.1137
|
|
IC C36 C37 C38 C39 1.5356 112.27 -174.92 111.69 1.5099
|
|
IC C39 C37 *C38 H8X 1.5099 111.69 -124.14 107.77 1.1124
|
|
IC H8X C37 *C38 H8Y 1.1124 107.77 -115.13 108.30 1.1128
|
|
IC C37 C38 C39 C310 1.5402 111.69 -121.39 127.35 1.3470
|
|
IC C310 C38 *C39 H9X 1.3470 127.35 179.11 114.24 1.1012
|
|
IC C38 C39 C310 C311 1.5099 127.35 -0.69 127.25 1.5096
|
|
IC C311 C39 *C310 H10X 1.5096 127.25 179.82 118.43 1.1012
|
|
IC C39 C310 C311 C312 1.3470 127.25 106.03 111.65 1.5393
|
|
IC C312 C310 *C311 H11X 1.5393 111.65 -121.49 112.10 1.1123
|
|
IC H11X C310 *C311 H11Y 1.1123 112.10 -117.95 109.83 1.1127
|
|
IC C310 C311 C312 C313 1.5096 111.65 179.63 112.41 1.5355
|
|
IC C313 C311 *C312 H12X 1.5355 112.41 -121.09 109.75 1.1135
|
|
IC H12X C311 *C312 H12Y 1.1135 109.75 -118.07 109.46 1.1143
|
|
IC C311 C312 C313 C314 1.5393 112.41 -178.89 112.60 1.5347
|
|
IC C314 C312 *C313 H13X 1.5347 112.60 -121.37 109.10 1.1131
|
|
IC H13X C312 *C313 H13Y 1.1131 109.10 -117.41 109.08 1.1131
|
|
IC C312 C313 C314 C315 1.5355 112.60 179.88 112.66 1.5347
|
|
IC C315 C313 *C314 H14X 1.5347 112.66 -121.27 109.06 1.1132
|
|
IC H14X C313 *C314 H14Y 1.1132 109.06 -117.36 109.14 1.1133
|
|
IC C313 C314 C315 C316 1.5347 112.66 -179.12 112.61 1.5348
|
|
IC C316 C314 *C315 H15X 1.5348 112.61 -121.34 109.09 1.1132
|
|
IC H15X C314 *C315 H15Y 1.1132 109.09 -117.41 109.09 1.1132
|
|
IC C314 C315 C316 C317 1.5347 112.61 179.83 112.71 1.5340
|
|
IC C317 C315 *C316 H16X 1.5340 112.71 -121.28 109.10 1.1132
|
|
IC H16X C315 *C316 H16Y 1.1132 109.10 -117.35 109.13 1.1133
|
|
IC C315 C316 C317 C318 1.5348 112.71 -179.67 113.30 1.5309
|
|
IC C318 C316 *C317 H17X 1.5309 113.30 -121.68 108.77 1.1141
|
|
IC H17X C316 *C317 H17Y 1.1141 108.77 -116.68 108.76 1.1141
|
|
IC C316 C317 C318 H18X 1.5340 113.30 -59.94 110.46 1.1113
|
|
IC H18X C317 *C318 H18Y 1.1113 110.46 119.86 110.45 1.1113
|
|
IC H18X C317 *C318 H18Z 1.1113 110.46 -120.06 110.61 1.1112
|
|
|
|
RESI POPC 0.00 ! 3-palmitoyl-2-oleoyl-D-glycero-1-Phosphatidylcholine
|
|
!
|
|
! Palmitoyl - CH2
|
|
! |
|
|
! Oleyol - CH
|
|
! | (-) (+)
|
|
! CH2 - PO4 - CH2 - CH2 - N-(CH3)3
|
|
!
|
|
! Polar Head and glycerol backbone
|
|
!
|
|
GROUP ! H15B
|
|
ATOM N NTL -0.60 ! |
|
|
ATOM C12 CTL2 -0.10 ! H15A-C15-H15C
|
|
ATOM H12A HL 0.25 ! |
|
|
ATOM H12B HL 0.25 ! H13B | H14A
|
|
ATOM C13 CTL5 -0.35 ! | | |
|
|
ATOM H13A HL 0.25 ! H13A-C13----N----C14-H14B (+)
|
|
ATOM H13B HL 0.25 ! | | |
|
|
ATOM H13C HL 0.25 ! H13C | H14C
|
|
ATOM C14 CTL5 -0.35 ! |
|
|
ATOM H14A HL 0.25 ! |
|
|
ATOM H14B HL 0.25 ! | alpha6
|
|
ATOM H14C HL 0.25 ! |
|
|
ATOM C15 CTL5 -0.35 ! |
|
|
ATOM H15A HL 0.25 ! H12A--C12---H12B
|
|
ATOM H15B HL 0.25 ! |
|
|
ATOM H15C HL 0.25 ! |
|
|
GROUP ! | alpha5
|
|
ATOM C11 CTL2 -0.08 ! |
|
|
ATOM H11A HAL2 0.09 ! H11A--C11---H11B
|
|
ATOM H11B HAL2 0.09 ! | alpha4
|
|
ATOM P PL 1.50 ! (-) O13 O12
|
|
ATOM O13 O2L -0.78 ! \ / alpha3
|
|
ATOM O14 O2L -0.78 ! P (+)
|
|
ATOM O12 OSLP -0.57 ! / \ alpha2
|
|
ATOM O11 OSLP -0.57 ! (-) O14 O11
|
|
ATOM C1 CTL2 -0.08 ! | alpha1
|
|
ATOM HA HAL2 0.09 ! HA---C1---HB
|
|
ATOM HB HAL2 0.09 ! | theta1
|
|
GROUP ! |
|
|
ATOM C2 CTL1 0.17 ! HS---C2--------------
|
|
ATOM HS HAL1 0.09 ! | beta1 |
|
|
ATOM O21 OSL -0.49 ! O22 O21 theta3
|
|
ATOM C21 CL 0.90 ! \\ / beta2 |
|
|
ATOM O22 OBL -0.63 ! C21 |
|
|
ATOM C22 CTL2 -0.22 ! | beta3 |
|
|
ATOM H2R HAL2 0.09 ! H2R---C22---H2S |
|
|
ATOM H2S HAL2 0.09 ! | |
|
|
GROUP ! | beta4 |
|
|
ATOM C3 CTL2 0.08 ! | |
|
|
ATOM HX HAL2 0.09 ! | HX---C3---HY
|
|
ATOM HY HAL2 0.09 ! | | gamma1
|
|
ATOM O31 OSL -0.49 ! | O32 O31
|
|
ATOM C31 CL 0.90 ! | \\ / gamma2
|
|
ATOM O32 OBL -0.63 ! | C31
|
|
ATOM C32 CTL2 -0.22 ! | | gamma3
|
|
ATOM H2X HAL2 0.09 ! | H2X---C32---H2Y
|
|
ATOM H2Y HAL2 0.09 ! | |
|
|
GROUP ! | | gamma4
|
|
ATOM C23 CTL2 -0.18 ! | |
|
|
ATOM H3R HAL2 0.09 ! H3R ---C23---H3S |
|
|
ATOM H3S HAL2 0.09 ! | |
|
|
GROUP ! | |
|
|
ATOM C24 CTL2 -0.18 ! | |
|
|
ATOM H4R HAL2 0.09 ! H4R ---C24---H4S |
|
|
ATOM H4S HAL2 0.09 ! | |
|
|
GROUP ! | |
|
|
ATOM C25 CTL2 -0.18 ! | |
|
|
ATOM H5R HAL2 0.09 ! H5R ---C25---H5S |
|
|
ATOM H5S HAL2 0.09 ! | |
|
|
GROUP ! | |
|
|
ATOM C26 CTL2 -0.18 ! | |
|
|
ATOM H6R HAL2 0.09 ! H6R ---C26---H6S |
|
|
ATOM H6S HAL2 0.09 ! | |
|
|
GROUP ! | |
|
|
ATOM C27 CTL2 -0.18 ! | |
|
|
ATOM H7R HAL2 0.09 ! H7R ---C27---H7S |
|
|
ATOM H7S HAL2 0.09 ! | |
|
|
GROUP ! | |
|
|
ATOM C28 CTL2 -0.18 ! | |
|
|
ATOM H8R HAL2 0.09 ! H8R ---C28---H8S |
|
|
ATOM H8S HAL2 0.09 ! | |
|
|
GROUP ! | |
|
|
ATOM C29 CEL1 -0.15 ! | |
|
|
ATOM H91 HEL1 0.15 ! H91 ---C29 |
|
|
GROUP ! || (CIS) |
|
|
ATOM C210 CEL1 -0.15 ! || |
|
|
ATOM H101 HEL1 0.15 ! H101---C210 |
|
|
GROUP ! | |
|
|
ATOM C211 CTL2 -0.18 ! | |
|
|
ATOM H11R HAL2 0.09 ! H11R---C211--H11S |
|
|
ATOM H11S HAL2 0.09 ! | |
|
|
GROUP ! | |
|
|
ATOM C212 CTL2 -0.18 ! | |
|
|
ATOM H12R HAL2 0.09 ! H12R---C212--H12S |
|
|
ATOM H12S HAL2 0.09 ! | |
|
|
GROUP ! | |
|
|
ATOM C213 CTL2 -0.18 ! | |
|
|
ATOM H13R HAL2 0.09 ! H13R---C213--H13S |
|
|
ATOM H13S HAL2 0.09 ! | |
|
|
GROUP ! | |
|
|
ATOM C214 CTL2 -0.18 ! | |
|
|
ATOM H14R HAL2 0.09 ! H14R---C214--H14S |
|
|
ATOM H14S HAL2 0.09 ! | |
|
|
GROUP ! | |
|
|
ATOM C215 CTL2 -0.18 ! | |
|
|
ATOM H15R HAL2 0.09 ! H15R---C215--H15S |
|
|
ATOM H15S HAL2 0.09 ! | |
|
|
GROUP ! | |
|
|
ATOM C216 CTL2 -0.18 ! | |
|
|
ATOM H16R HAL2 0.09 ! H16R---C216--H16S |
|
|
ATOM H16S HAL2 0.09 ! | |
|
|
GROUP ! | |
|
|
ATOM C217 CTL2 -0.18 ! | |
|
|
ATOM H17R HAL2 0.09 ! H17R---C217--H17S |
|
|
ATOM H17S HAL2 0.09 ! | |
|
|
GROUP ! | |
|
|
ATOM C218 CTL3 -0.27 ! | |
|
|
ATOM H18R HAL3 0.09 ! H18R---C218--H18S |
|
|
ATOM H18S HAL3 0.09 ! | |
|
|
ATOM H18T HAL3 0.09 ! H18T |
|
|
GROUP ! |
|
|
ATOM C33 CTL2 -0.18 ! |
|
|
ATOM H3X HAL2 0.09 ! H3X ---C33---H3Y
|
|
ATOM H3Y HAL2 0.09 ! |
|
|
GROUP ! |
|
|
ATOM C34 CTL2 -0.18 ! |
|
|
ATOM H4X HAL2 0.09 ! H4X ---C34---H4Y
|
|
ATOM H4Y HAL2 0.09 ! |
|
|
GROUP ! |
|
|
ATOM C35 CTL2 -0.18 ! |
|
|
ATOM H5X HAL2 0.09 ! H5X ---C35---H5Y
|
|
ATOM H5Y HAL2 0.09 ! |
|
|
GROUP ! |
|
|
ATOM C36 CTL2 -0.18 ! |
|
|
ATOM H6X HAL2 0.09 ! H6X ---C36---H6Y
|
|
ATOM H6Y HAL2 0.09 ! |
|
|
GROUP ! |
|
|
ATOM C37 CTL2 -0.18 ! |
|
|
ATOM H7X HAL2 0.09 ! H7X ---C37---H7Y
|
|
ATOM H7Y HAL2 0.09 ! |
|
|
GROUP ! |
|
|
ATOM C38 CTL2 -0.18 ! |
|
|
ATOM H8X HAL2 0.09 ! H8X ---C38---H8Y
|
|
ATOM H8Y HAL2 0.09 ! |
|
|
GROUP ! |
|
|
ATOM C39 CTL2 -0.18 ! |
|
|
ATOM H9X HAL2 0.09 ! H9X ---C39---H9Y
|
|
ATOM H9Y HAL2 0.09 ! |
|
|
GROUP ! |
|
|
ATOM C310 CTL2 -0.18 ! |
|
|
ATOM H10X HAL2 0.09 ! H10X---C310--H10Y
|
|
ATOM H10Y HAL2 0.09 ! |
|
|
GROUP ! |
|
|
ATOM C311 CTL2 -0.18 ! |
|
|
ATOM H11X HAL2 0.09 ! H11X---C311--H11Y
|
|
ATOM H11Y HAL2 0.09 ! |
|
|
GROUP ! |
|
|
ATOM C312 CTL2 -0.18 ! |
|
|
ATOM H12X HAL2 0.09 ! H12X---C312--H12Y
|
|
ATOM H12Y HAL2 0.09 ! |
|
|
GROUP ! |
|
|
ATOM C313 CTL2 -0.18 ! |
|
|
ATOM H13X HAL2 0.09 ! H13X---C313--H13Y
|
|
ATOM H13Y HAL2 0.09 ! |
|
|
GROUP ! |
|
|
ATOM C314 CTL2 -0.18 ! |
|
|
ATOM H14X HAL2 0.09 ! H14X---C314--H14Y
|
|
ATOM H14Y HAL2 0.09 ! |
|
|
GROUP ! |
|
|
ATOM C315 CTL2 -0.18 ! |
|
|
ATOM H15X HAL2 0.09 ! H15X---C315--H15Y
|
|
ATOM H15Y HAL2 0.09 ! |
|
|
GROUP ! |
|
|
ATOM C316 CTL3 -0.27 ! |
|
|
ATOM H16X HAL3 0.09 ! H16X---C316--H16Y
|
|
ATOM H16Y HAL3 0.09 ! |
|
|
ATOM H16Z HAL3 0.09 ! H16Z
|
|
|
|
! Polar Head
|
|
BOND N C13 N C14 N C15
|
|
BOND C13 H13A C13 H13B C13 H13C
|
|
BOND C14 H14A C14 H14B C14 H14C
|
|
BOND C15 H15A C15 H15B C15 H15C
|
|
BOND N C12
|
|
BOND C12 H12A C12 H12B C12 C11
|
|
BOND C11 H11A C11 H11B C11 O12 O11 C1
|
|
BOND O12 P P O11 P O13 P O14
|
|
! Glycerol Backbone
|
|
BOND C1 HA C1 HB C1 C2
|
|
BOND C2 HS C2 C3 C2 O21
|
|
BOND C3 HX C3 HY C3 O31
|
|
! Chain from C2
|
|
BOND O21 C21
|
|
BOND C21 C22
|
|
DOUBLE C21 O22
|
|
BOND C22 H2R C22 H2S C22 C23
|
|
BOND C23 H3R C23 H3S C23 C24
|
|
BOND C24 H4R C24 H4S C24 C25
|
|
BOND C25 H5R C25 H5S C25 C26
|
|
BOND C26 H6R C26 H6S C26 C27
|
|
BOND C27 H7R C27 H7S C27 C28
|
|
BOND C28 H8R C28 H8S C28 C29
|
|
BOND C29 H91
|
|
DOUBLE C29 C210
|
|
BOND C210 H101 C210 C211
|
|
BOND C211 H11R C211 H11S C211 C212
|
|
BOND C212 H12R C212 H12S C212 C213
|
|
BOND C213 H13R C213 H13S C213 C214
|
|
BOND C214 H14R C214 H14S C214 C215
|
|
BOND C215 H15R C215 H15S C215 C216
|
|
BOND C216 H16R C216 H16S C216 C217
|
|
BOND C217 H17R C217 H17S C217 C218
|
|
BOND C218 H18R C218 H18S C218 H18T
|
|
! Chain From C3
|
|
BOND O31 C31
|
|
BOND C31 C32
|
|
DOUBLE C31 O32
|
|
BOND C32 H2X C32 H2Y C32 C33
|
|
BOND C33 H3X C33 H3Y C33 C34
|
|
BOND C34 H4X C34 H4Y C34 C35
|
|
BOND C35 H5X C35 H5Y C35 C36
|
|
BOND C36 H6X C36 H6Y C36 C37
|
|
BOND C37 H7X C37 H7Y C37 C38
|
|
BOND C38 H8X C38 H8Y C38 C39
|
|
BOND C39 H9X C39 H9Y C39 C310
|
|
BOND C310 H10X C310 H10Y C310 C311
|
|
BOND C311 H11X C311 H11Y C311 C312
|
|
BOND C312 H12X C312 H12Y C312 C313
|
|
BOND C313 H13X C313 H13Y C313 C314
|
|
BOND C314 H14X C314 H14Y C314 C315
|
|
BOND C315 H15X C315 H15Y C315 C316
|
|
BOND C316 H16X C316 H16Y C316 H16Z
|
|
IMPR C21 O21 C22 O22 C31 O31 C32 O32
|
|
!IC table from IC generate, minimized geometry
|
|
IC C13 N C12 C11 1.4950 110.81 58.46 117.00 1.5420
|
|
IC C13 C12 *N C14 1.4950 110.81 122.75 109.46 1.4979
|
|
IC C13 C12 *N C15 1.4950 110.81 -120.02 108.16 1.5034
|
|
IC C11 N *C12 H12A 1.5420 117.00 -126.73 111.85 1.0787
|
|
IC H12A N *C12 H12B 1.0787 111.85 -115.99 107.93 1.0977
|
|
IC C14 N C13 H13A 1.4979 111.01 179.36 109.41 1.0866
|
|
IC H13A N *C13 H13B 1.0866 109.41 119.11 111.31 1.0813
|
|
IC H13A N *C13 H13C 1.0866 109.41 -119.02 111.10 1.0815
|
|
IC C13 N C14 H14A 1.4950 111.01 -179.09 109.58 1.0882
|
|
IC H14A N *C14 H14B 1.0882 109.58 118.63 110.95 1.0819
|
|
IC H14A N *C14 H14C 1.0882 109.58 -119.72 111.56 1.0811
|
|
IC C13 N C15 H15A 1.4950 109.49 -176.86 110.11 1.0949
|
|
IC H15A N *C15 H15B 1.0949 110.11 112.40 111.19 1.0942
|
|
IC H15A N *C15 H15C 1.0949 110.11 -123.40 113.89 1.0740
|
|
IC N C12 C11 O12 1.5227 117.00 126.96 108.43 1.4243
|
|
IC O12 C12 *C11 H11A 1.4243 108.43 -123.15 113.04 1.1139
|
|
IC H11A C12 *C11 H11B 1.1139 113.04 -118.48 109.10 1.1129
|
|
IC C12 C11 O12 P 1.5420 108.43 -67.66 118.24 1.5905
|
|
IC C11 O12 P O11 1.4243 118.24 -168.65 103.08 1.5759
|
|
IC O11 O12 *P O13 1.5759 103.08 117.52 107.25 1.4784
|
|
IC O11 O12 *P O14 1.5759 103.08 -117.26 106.69 1.4808
|
|
IC O12 P O11 C1 1.5905 103.08 53.06 121.96 1.4290
|
|
IC P O11 C1 C2 1.5759 121.96 -120.83 111.03 1.5486
|
|
IC C2 O11 *C1 HA 1.5486 111.03 -118.56 108.65 1.1130
|
|
IC HA O11 *C1 HB 1.1130 108.65 -119.01 113.55 1.1171
|
|
IC O11 C1 C2 O21 1.4290 111.03 -176.04 106.79 1.4418
|
|
IC O21 C1 *C2 C3 1.4418 106.79 -121.29 111.26 1.5597 !defines S chirality
|
|
IC C3 C1 *C2 HS 1.5597 111.26 -118.26 107.07 1.1169 !defines S chirality
|
|
IC C1 C2 O21 C21 1.5486 106.79 150.93 115.28 1.3209
|
|
IC C2 O21 C21 C22 1.4418 115.28 176.64 108.60 1.5290
|
|
IC C22 O21 *C21 O22 1.5290 108.60 179.59 126.50 1.2169
|
|
IC O21 C21 C22 C23 1.3209 108.60 -179.01 112.27 1.5451
|
|
IC C23 C21 *C22 H2R 1.5451 112.27 -121.28 107.76 1.1092
|
|
IC H2R C21 *C22 H2S 1.1092 107.76 -117.26 107.89 1.1091
|
|
IC C1 C2 C3 O31 1.5486 111.26 173.79 112.94 1.4459
|
|
IC O31 C2 *C3 HX 1.4459 112.94 126.42 109.02 1.1150
|
|
IC HX C2 *C3 HY 1.1150 109.02 114.46 106.69 1.1125
|
|
IC C2 C3 O31 C31 1.5597 112.94 88.29 114.93 1.3313
|
|
IC C3 O31 C31 C32 1.4459 114.93 -173.14 108.62 1.5287
|
|
IC C32 O31 *C31 O32 1.5287 108.62 -178.86 125.93 1.2161
|
|
IC O31 C31 C32 C33 1.3313 108.62 -179.25 112.61 1.5449
|
|
IC C33 C31 *C32 H2X 1.5449 112.61 -120.75 107.37 1.1102
|
|
IC H2X C31 *C32 H2Y 1.1102 107.37 -117.25 108.05 1.1083
|
|
IC C21 C22 C23 C24 1.5290 112.27 -178.80 112.39 1.5341
|
|
IC C24 C22 *C23 H3R 1.5341 112.39 -121.30 109.66 1.1143
|
|
IC H3R C22 *C23 H3S 1.1143 109.66 -117.71 109.63 1.1148
|
|
IC C22 C23 C24 C25 1.5451 112.39 179.92 112.37 1.5348
|
|
IC C25 C23 *C24 H4R 1.5348 112.37 -121.09 109.19 1.1134
|
|
IC H4R C23 *C24 H4S 1.1134 109.19 -117.63 109.29 1.1131
|
|
IC C23 C24 C25 C26 1.5341 112.37 -179.65 112.86 1.5347
|
|
IC C26 C24 *C25 H5R 1.5347 112.86 -121.43 109.08 1.1132
|
|
IC H5R C24 *C25 H5S 1.1132 109.08 -117.25 109.07 1.1134
|
|
IC C24 C25 C26 C27 1.5348 112.86 -179.97 112.46 1.5357
|
|
IC C27 C25 *C26 H6R 1.5357 112.46 -121.19 109.17 1.1131
|
|
IC H6R C25 *C26 H6S 1.1131 109.17 -117.50 109.15 1.1129
|
|
IC C25 C26 C27 C28 1.5347 112.46 179.27 112.54 1.5398
|
|
IC C28 C26 *C27 H7R 1.5398 112.54 -121.63 108.44 1.1137
|
|
IC H7R C26 *C27 H7S 1.1137 108.44 -116.90 108.70 1.1141
|
|
IC C26 C27 C28 C29 1.5357 112.54 -178.53 111.36 1.5099
|
|
IC C29 C27 *C28 H8R 1.5099 111.36 -123.49 107.78 1.1133
|
|
IC H8R C27 *C28 H8S 1.1133 107.78 -115.41 108.52 1.1127
|
|
IC C27 C28 C29 C210 1.5398 111.36 -121.90 126.64 1.3464
|
|
IC C210 C28 *C29 H91 1.3464 126.64 178.40 114.63 1.1012
|
|
IC C28 C29 C210 C211 1.5099 126.64 -1.49 126.31 1.5089
|
|
IC C211 C29 *C210 H101 1.5089 126.31 -179.72 118.80 1.1013
|
|
IC C29 C210 C211 C212 1.3464 126.31 89.31 112.19 1.5394
|
|
IC C212 C210 *C211 H11R 1.5394 112.19 -121.31 111.20 1.1134
|
|
IC H11R C210 *C211 H11S 1.1134 111.20 -117.51 109.99 1.1127
|
|
IC C210 C211 C212 C213 1.5089 112.19 -179.78 112.31 1.5354
|
|
IC C213 C211 *C212 H12R 1.5354 112.31 -121.28 109.81 1.1134
|
|
IC H12R C211 *C212 H12S 1.1134 109.81 -118.01 109.39 1.1144
|
|
IC C211 C212 C213 C214 1.5394 112.31 179.16 112.70 1.5346
|
|
IC C214 C212 *C213 H13R 1.5346 112.70 -121.26 109.08 1.1132
|
|
IC H13R C212 *C213 H13S 1.1132 109.08 -117.39 109.07 1.1131
|
|
IC C212 C213 C214 C215 1.5354 112.70 179.34 112.55 1.5347
|
|
IC C215 C213 *C214 H14R 1.5347 112.55 -121.30 109.14 1.1131
|
|
IC H14R C213 *C214 H14S 1.1131 109.14 -117.39 109.08 1.1133
|
|
IC C213 C214 C215 C216 1.5346 112.55 179.77 112.71 1.5347
|
|
IC C216 C214 *C215 H15R 1.5347 112.71 -121.31 109.08 1.1132
|
|
IC H15R C214 *C215 H15S 1.1132 109.08 -117.38 109.06 1.1132
|
|
IC C214 C215 C216 C217 1.5347 112.71 179.71 112.62 1.5341
|
|
IC C217 C215 *C216 H16R 1.5341 112.62 -121.30 109.16 1.1132
|
|
IC H16R C215 *C216 H16S 1.1132 109.16 -117.41 109.13 1.1133
|
|
IC C215 C216 C217 C218 1.5347 112.62 179.90 113.34 1.5308
|
|
IC C218 C216 *C217 H17R 1.5308 113.34 -121.66 108.75 1.1141
|
|
IC H17R C216 *C217 H17S 1.1141 108.75 -116.66 108.75 1.1141
|
|
IC C216 C217 C218 H18R 1.5341 113.34 -60.00 110.46 1.1113
|
|
IC H18R C217 *C218 H18S 1.1113 110.46 119.87 110.48 1.1112
|
|
IC H18R C217 *C218 H18T 1.1113 110.46 -120.05 110.61 1.1112
|
|
IC C31 C32 C33 C34 1.5287 112.61 -178.86 112.01 1.5338
|
|
IC C34 C32 *C33 H3X 1.5338 112.01 -121.48 109.83 1.1138
|
|
IC H3X C32 *C33 H3Y 1.1138 109.83 -117.75 109.42 1.1150
|
|
IC C32 C33 C34 C35 1.5449 112.01 179.84 112.77 1.5347
|
|
IC C35 C33 *C34 H4X 1.5347 112.77 -121.17 108.96 1.1136
|
|
IC H4X C33 *C34 H4Y 1.1136 108.96 -117.41 109.17 1.1130
|
|
IC C33 C34 C35 C36 1.5338 112.77 -179.85 112.41 1.5346
|
|
IC C36 C34 *C35 H5X 1.5346 112.41 -121.34 109.12 1.1131
|
|
IC H5X C34 *C35 H5Y 1.1131 109.12 -117.37 109.10 1.1134
|
|
IC C34 C35 C36 C37 1.5347 112.41 -179.32 112.86 1.5347
|
|
IC C37 C35 *C36 H6X 1.5347 112.86 -121.41 109.03 1.1133
|
|
IC H6X C35 *C36 H6Y 1.1133 109.03 -117.30 109.00 1.1132
|
|
IC C35 C36 C37 C38 1.5346 112.86 179.55 112.41 1.5347
|
|
IC C38 C36 *C37 H7X 1.5347 112.41 -121.18 109.06 1.1132
|
|
IC H7X C36 *C37 H7Y 1.1132 109.06 -117.42 109.19 1.1132
|
|
IC C36 C37 C38 C39 1.5347 112.41 -178.88 112.84 1.5346
|
|
IC C39 C37 *C38 H8X 1.5346 112.84 -121.50 109.09 1.1132
|
|
IC H8X C37 *C38 H8Y 1.1132 109.09 -117.30 108.97 1.1133
|
|
IC C37 C38 C39 C310 1.5347 112.84 179.23 112.47 1.5348
|
|
IC C310 C38 *C39 H9X 1.5348 112.47 -121.14 109.05 1.1132
|
|
IC H9X C38 *C39 H9Y 1.1132 109.05 -117.44 109.20 1.1131
|
|
IC C38 C39 C310 C311 1.5346 112.47 -178.98 112.76 1.5346
|
|
IC C311 C39 *C310 H10X 1.5346 112.76 -121.46 109.11 1.1132
|
|
IC H10X C39 *C310 H10Y 1.1132 109.11 -117.33 109.01 1.1133
|
|
IC C39 C310 C311 C312 1.5348 112.76 179.33 112.56 1.5348
|
|
IC C312 C310 *C311 H11X 1.5348 112.56 -121.19 109.07 1.1132
|
|
IC H11X C310 *C311 H11Y 1.1132 109.07 -117.41 109.15 1.1131
|
|
IC C310 C311 C312 C313 1.5346 112.56 -179.57 112.68 1.5346
|
|
IC C313 C311 *C312 H12X 1.5346 112.68 -121.37 109.11 1.1132
|
|
IC H12X C311 *C312 H12Y 1.1132 109.11 -117.37 109.06 1.1132
|
|
IC C311 C312 C313 C314 1.5348 112.68 179.70 112.62 1.5348
|
|
IC C314 C312 *C313 H13X 1.5348 112.62 -121.28 109.09 1.1132
|
|
IC H13X C312 *C313 H13Y 1.1132 109.09 -117.40 109.09 1.1132
|
|
IC C312 C313 C314 C315 1.5346 112.62 179.93 112.69 1.5340
|
|
IC C315 C313 *C314 H14X 1.5340 112.69 -121.31 109.12 1.1132
|
|
IC H14X C313 *C314 H14Y 1.1132 109.12 -117.38 109.12 1.1132
|
|
IC C313 C314 C315 C316 1.5348 112.69 179.95 113.32 1.5309
|
|
IC C316 C314 *C315 H15X 1.5309 113.32 -121.68 108.76 1.1141
|
|
IC H15X C314 *C315 H15Y 1.1141 108.76 -116.66 108.75 1.1141
|
|
IC C314 C315 C316 H16X 1.5340 113.32 -60.01 110.46 1.1113
|
|
IC H16X C315 *C316 H16Y 1.1113 110.46 119.87 110.46 1.1113
|
|
IC H16X C315 *C316 H16Z 1.1113 110.46 -120.07 110.61 1.1113
|
|
|
|
RESI POPE 0.00 ! 3-palmitoyl-2-oleoyl-D-glycero-1-Phosphatidylethanolamine
|
|
!
|
|
! Palmitoyl - CH2
|
|
! |
|
|
! Oleyl - CH
|
|
! |
|
|
! CH2 - PO4 - CH2 - CH2 - NH3
|
|
!
|
|
! Polar Head and glycerol backbone
|
|
GROUP !
|
|
ATOM N NH3L -0.30 ! HN2
|
|
ATOM HN1 HCL 0.33 ! |
|
|
ATOM HN2 HCL 0.33 ! (+) HN1---N---HN3
|
|
ATOM HN3 HCL 0.33 ! |
|
|
ATOM C12 CTL2 0.13 ! |
|
|
ATOM H12A HAL2 0.09 ! H12A--C12---H12B
|
|
ATOM H12B HAL2 0.09 ! |
|
|
GROUP ! | alpha5
|
|
ATOM C11 CTL2 -0.08 ! |
|
|
ATOM H11A HAL2 0.09 ! H11A--C11---H11B
|
|
ATOM H11B HAL2 0.09 ! | alpha4
|
|
ATOM P PL 1.50 ! (-) O13 O12
|
|
ATOM O13 O2L -0.78 ! \ / alpha3
|
|
ATOM O14 O2L -0.78 ! P (+)
|
|
ATOM O11 OSLP -0.57 ! / \ alpha2
|
|
ATOM O12 OSLP -0.57 ! (-) O14 O11
|
|
ATOM C1 CTL2 -0.08 ! | alpha1
|
|
ATOM HA HAL2 0.09 ! HA---C1---HB
|
|
ATOM HB HAL2 0.09 ! | theta1
|
|
GROUP ! |
|
|
ATOM C2 CTL1 0.17 ! HS---C2--------------
|
|
ATOM HS HAL1 0.09 ! | beta1 |
|
|
ATOM O21 OSL -0.49 ! O22 O21 theta3
|
|
ATOM C21 CL 0.90 ! \\ / beta2 |
|
|
ATOM O22 OBL -0.63 ! C21 |
|
|
ATOM C22 CTL2 -0.22 ! | beta3 |
|
|
ATOM H2R HAL2 0.09 ! H2R---C22---H2S |
|
|
ATOM H2S HAL2 0.09 ! | |
|
|
GROUP ! | beta4 |
|
|
ATOM C3 CTL2 0.08 ! | |
|
|
ATOM HX HAL2 0.09 ! | HX---C3---HY
|
|
ATOM HY HAL2 0.09 ! | | gamma1
|
|
ATOM O31 OSL -0.49 ! | O32 O31
|
|
ATOM C31 CL 0.90 ! | \\ / gamma2
|
|
ATOM O32 OBL -0.63 ! | C31
|
|
ATOM C32 CTL2 -0.22 ! | | gamma3
|
|
ATOM H2X HAL2 0.09 ! | H2X---C32---H2Y
|
|
ATOM H2Y HAL2 0.09 ! | |
|
|
GROUP ! | | gamma4
|
|
ATOM C23 CTL2 -0.18 ! | |
|
|
ATOM H3R HAL2 0.09 ! H3R ---C23---H3S |
|
|
ATOM H3S HAL2 0.09 ! | |
|
|
GROUP ! | |
|
|
ATOM C24 CTL2 -0.18 ! | |
|
|
ATOM H4R HAL2 0.09 ! H4R ---C24---H4S |
|
|
ATOM H4S HAL2 0.09 ! | |
|
|
GROUP ! | |
|
|
ATOM C25 CTL2 -0.18 ! | |
|
|
ATOM H5R HAL2 0.09 ! H5R ---C25---H5S |
|
|
ATOM H5S HAL2 0.09 ! | |
|
|
GROUP ! | |
|
|
ATOM C26 CTL2 -0.18 ! | |
|
|
ATOM H6R HAL2 0.09 ! H6R ---C26---H6S |
|
|
ATOM H6S HAL2 0.09 ! | |
|
|
GROUP ! | |
|
|
ATOM C27 CTL2 -0.18 ! | |
|
|
ATOM H7R HAL2 0.09 ! H7R ---C27---H7S |
|
|
ATOM H7S HAL2 0.09 ! | |
|
|
GROUP ! | |
|
|
ATOM C28 CTL2 -0.18 ! | |
|
|
ATOM H8R HAL2 0.09 ! H8R ---C28---H8S |
|
|
ATOM H8S HAL2 0.09 ! | |
|
|
GROUP ! | |
|
|
ATOM C29 CEL1 -0.15 ! | |
|
|
ATOM H91 HEL1 0.15 ! H91 ---C29 |
|
|
GROUP ! || (CIS) |
|
|
ATOM C210 CEL1 -0.15 ! || |
|
|
ATOM H101 HEL1 0.15 ! H101---C210 |
|
|
GROUP ! | |
|
|
ATOM C211 CTL2 -0.18 ! | |
|
|
ATOM H11R HAL2 0.09 ! H11R---C211--H11S |
|
|
ATOM H11S HAL2 0.09 ! | |
|
|
GROUP ! | |
|
|
ATOM C212 CTL2 -0.18 ! | |
|
|
ATOM H12R HAL2 0.09 ! H12R---C212--H12S |
|
|
ATOM H12S HAL2 0.09 ! | |
|
|
GROUP ! | |
|
|
ATOM C213 CTL2 -0.18 ! | |
|
|
ATOM H13R HAL2 0.09 ! H13R---C213--H13S |
|
|
ATOM H13S HAL2 0.09 ! | |
|
|
GROUP ! | |
|
|
ATOM C214 CTL2 -0.18 ! | |
|
|
ATOM H14R HAL2 0.09 ! H14R---C214--H14S |
|
|
ATOM H14S HAL2 0.09 ! | |
|
|
GROUP ! | |
|
|
ATOM C215 CTL2 -0.18 ! | |
|
|
ATOM H15R HAL2 0.09 ! H15R---C215--H15S |
|
|
ATOM H15S HAL2 0.09 ! | |
|
|
GROUP ! | |
|
|
ATOM C216 CTL2 -0.18 ! | |
|
|
ATOM H16R HAL2 0.09 ! H16R---C216--H16S |
|
|
ATOM H16S HAL2 0.09 ! | |
|
|
GROUP ! | |
|
|
ATOM C217 CTL2 -0.18 ! | |
|
|
ATOM H17R HAL2 0.09 ! H17R---C217--H17S |
|
|
ATOM H17S HAL2 0.09 ! | |
|
|
GROUP ! | |
|
|
ATOM C218 CTL3 -0.27 ! | |
|
|
ATOM H18R HAL3 0.09 ! H18R---C218--H18S |
|
|
ATOM H18S HAL3 0.09 ! | |
|
|
ATOM H18T HAL3 0.09 ! H18T |
|
|
GROUP ! |
|
|
ATOM C33 CTL2 -0.18 ! |
|
|
ATOM H3X HAL2 0.09 ! H3X ---C33---H3Y
|
|
ATOM H3Y HAL2 0.09 ! |
|
|
GROUP ! |
|
|
ATOM C34 CTL2 -0.18 ! |
|
|
ATOM H4X HAL2 0.09 ! H4X ---C34---H4Y
|
|
ATOM H4Y HAL2 0.09 ! |
|
|
GROUP ! |
|
|
ATOM C35 CTL2 -0.18 ! |
|
|
ATOM H5X HAL2 0.09 ! H5X ---C35---H5Y
|
|
ATOM H5Y HAL2 0.09 ! |
|
|
GROUP ! |
|
|
ATOM C36 CTL2 -0.18 ! |
|
|
ATOM H6X HAL2 0.09 ! H6X ---C36---H6Y
|
|
ATOM H6Y HAL2 0.09 ! |
|
|
GROUP ! |
|
|
ATOM C37 CTL2 -0.18 ! |
|
|
ATOM H7X HAL2 0.09 ! H7X ---C37---H7Y
|
|
ATOM H7Y HAL2 0.09 ! |
|
|
GROUP ! |
|
|
ATOM C38 CTL2 -0.18 ! |
|
|
ATOM H8X HAL2 0.09 ! H8X ---C38---H8Y
|
|
ATOM H8Y HAL2 0.09 ! |
|
|
GROUP ! |
|
|
ATOM C39 CTL2 -0.18 ! |
|
|
ATOM H9X HAL2 0.09 ! H9X ---C39---H9Y
|
|
ATOM H9Y HAL2 0.09 ! |
|
|
GROUP ! |
|
|
ATOM C310 CTL2 -0.18 ! |
|
|
ATOM H10X HAL2 0.09 ! H10X---C310--H10Y
|
|
ATOM H10Y HAL2 0.09 ! |
|
|
GROUP ! |
|
|
ATOM C311 CTL2 -0.18 ! |
|
|
ATOM H11X HAL2 0.09 ! H11X---C311--H11Y
|
|
ATOM H11Y HAL2 0.09 ! |
|
|
GROUP ! |
|
|
ATOM C312 CTL2 -0.18 ! |
|
|
ATOM H12X HAL2 0.09 ! H12X---C312--H12Y
|
|
ATOM H12Y HAL2 0.09 ! |
|
|
GROUP ! |
|
|
ATOM C313 CTL2 -0.18 ! |
|
|
ATOM H13X HAL2 0.09 ! H13X---C313--H13Y
|
|
ATOM H13Y HAL2 0.09 ! |
|
|
GROUP ! |
|
|
ATOM C314 CTL2 -0.18 ! |
|
|
ATOM H14X HAL2 0.09 ! H14X---C314--H14Y
|
|
ATOM H14Y HAL2 0.09 ! |
|
|
GROUP ! |
|
|
ATOM C315 CTL2 -0.18 ! |
|
|
ATOM H15X HAL2 0.09 ! H15X---C315--H15Y
|
|
ATOM H15Y HAL2 0.09 ! |
|
|
GROUP ! |
|
|
ATOM C316 CTL3 -0.27 ! |
|
|
ATOM H16X HAL3 0.09 ! H16X---C316--H16Y
|
|
ATOM H16Y HAL3 0.09 ! |
|
|
ATOM H16Z HAL3 0.09 ! H16Z
|
|
|
|
! Polar Head
|
|
BOND N HN1 N HN2 N HN3 N C12
|
|
BOND C12 H12A C12 H12B C12 C11
|
|
BOND C11 H11A C11 H11B C11 O12
|
|
BOND O12 P P O11 P O13 P O14
|
|
! Glycerol Backbone
|
|
BOND C1 HA C1 HB C1 C2 C1 O11
|
|
BOND C2 HS C2 C3 C2 O21
|
|
BOND C3 HX C3 HY C3 O31
|
|
! Chain from C2
|
|
BOND O21 C21
|
|
BOND C21 C22
|
|
DOUBLE C21 O22
|
|
BOND C22 H2R C22 H2S C22 C23
|
|
BOND C23 H3R C23 H3S C23 C24
|
|
BOND C24 H4R C24 H4S C24 C25
|
|
BOND C25 H5R C25 H5S C25 C26
|
|
BOND C26 H6R C26 H6S C26 C27
|
|
BOND C27 H7R C27 H7S C27 C28
|
|
BOND C28 H8R C28 H8S C28 C29
|
|
BOND C29 H91
|
|
DOUBLE C29 C210
|
|
BOND C210 H101 C210 C211
|
|
BOND C211 H11R C211 H11S C211 C212
|
|
BOND C212 H12R C212 H12S C212 C213
|
|
BOND C213 H13R C213 H13S C213 C214
|
|
BOND C214 H14R C214 H14S C214 C215
|
|
BOND C215 H15R C215 H15S C215 C216
|
|
BOND C216 H16R C216 H16S C216 C217
|
|
BOND C217 H17R C217 H17S C217 C218
|
|
BOND C218 H18R C218 H18S C218 H18T
|
|
! Chain From C3
|
|
BOND O31 C31
|
|
BOND C31 C32
|
|
DOUBLE C31 O32
|
|
BOND C32 H2X C32 H2Y C32 C33
|
|
BOND C33 H3X C33 H3Y C33 C34
|
|
BOND C34 H4X C34 H4Y C34 C35
|
|
BOND C35 H5X C35 H5Y C35 C36
|
|
BOND C36 H6X C36 H6Y C36 C37
|
|
BOND C37 H7X C37 H7Y C37 C38
|
|
BOND C38 H8X C38 H8Y C38 C39
|
|
BOND C39 H9X C39 H9Y C39 C310
|
|
BOND C310 H10X C310 H10Y C310 C311
|
|
BOND C311 H11X C311 H11Y C311 C312
|
|
BOND C312 H12X C312 H12Y C312 C313
|
|
BOND C313 H13X C313 H13Y C313 C314
|
|
BOND C314 H14X C314 H14Y C314 C315
|
|
BOND C315 H15X C315 H15Y C315 C316
|
|
BOND C316 H16X C316 H16Y C316 H16Z
|
|
|
|
IMPR C21 O21 C22 O22 C31 O31 C32 O32
|
|
|
|
!IC table from IC generate, minimized geometry
|
|
IC N C12 C11 O12 1.5078 111.09 68.79 110.33 1.4254
|
|
IC C11 N *C12 H12A 1.5400 111.09 -122.33 108.17 1.1079
|
|
IC H12A N *C12 H12B 1.1079 108.17 -118.40 107.74 1.1112
|
|
IC C11 C12 N HN1 1.5400 111.09 -35.27 106.06 1.0664
|
|
IC HN1 C12 *N HN2 1.0664 106.06 114.05 112.10 1.0358
|
|
IC HN1 C12 *N HN3 1.0664 106.06 -118.21 113.62 1.0353
|
|
IC O12 C12 *C11 H11A 1.4254 110.33 -126.01 111.43 1.1173
|
|
IC H11A C12 *C11 H11B 1.1173 111.43 -116.40 108.25 1.1146
|
|
IC C12 C11 O12 P 1.5400 110.33 -98.67 122.01 1.5838
|
|
IC C11 O12 P O11 1.4254 122.01 175.28 101.96 1.5733
|
|
IC O11 O12 *P O13 1.5733 101.96 118.35 108.16 1.4702
|
|
IC O11 O12 *P O14 1.5733 101.96 -114.83 104.73 1.4823
|
|
IC O12 P O11 C1 1.5838 101.96 61.31 122.26 1.4287
|
|
IC P O11 C1 C2 1.5733 122.26 -120.45 111.00 1.5491
|
|
IC C2 O11 *C1 HA 1.5491 111.00 -118.16 108.31 1.1134
|
|
IC HA O11 *C1 HB 1.1134 108.31 -118.72 113.73 1.1170
|
|
IC O11 C1 C2 O21 1.4287 111.00 -170.08 107.01 1.4406
|
|
IC O21 C1 *C2 C3 1.4406 107.01 -121.48 111.36 1.5593 !defines S chirality
|
|
IC C3 C1 *C2 HS 1.5593 111.36 -118.41 106.90 1.1168 !defines S chirality
|
|
IC C1 C2 O21 C21 1.5491 107.01 151.66 115.21 1.3219
|
|
IC C2 O21 C21 C22 1.4406 115.21 176.14 108.47 1.5289
|
|
IC C22 O21 *C21 O22 1.5289 108.47 179.75 126.36 1.2176
|
|
IC O21 C21 C22 C23 1.3219 108.47 -177.19 112.65 1.5452
|
|
IC C23 C21 *C22 H2R 1.5452 112.65 -121.46 107.75 1.1093
|
|
IC H2R C21 *C22 H2S 1.1093 107.75 -117.05 107.80 1.1094
|
|
IC C1 C2 C3 O31 1.5491 111.36 174.62 112.78 1.4451
|
|
IC O31 C2 *C3 HX 1.4451 112.78 126.20 108.61 1.1134
|
|
IC HX C2 *C3 HY 1.1134 108.61 114.63 106.76 1.1126
|
|
IC C2 C3 O31 C31 1.5593 112.78 94.47 115.64 1.3298
|
|
IC C3 O31 C31 C32 1.4451 115.64 -170.85 108.57 1.5287
|
|
IC C32 O31 *C31 O32 1.5287 108.57 -178.35 125.82 1.2178
|
|
IC O31 C31 C32 C33 1.3298 108.57 176.09 113.01 1.5453
|
|
IC C33 C31 *C32 H2X 1.5453 113.01 -120.86 107.43 1.1106
|
|
IC H2X C31 *C32 H2Y 1.1106 107.43 -117.02 107.94 1.1084
|
|
IC C21 C22 C23 C24 1.5289 112.65 179.22 112.12 1.5344
|
|
IC C24 C22 *C23 H3R 1.5344 112.12 -120.98 109.71 1.1144
|
|
IC H3R C22 *C23 H3S 1.1144 109.71 -117.88 109.69 1.1144
|
|
IC C22 C23 C24 C25 1.5452 112.12 179.62 112.63 1.5348
|
|
IC C25 C23 *C24 H4R 1.5348 112.63 -121.34 109.27 1.1133
|
|
IC H4R C23 *C24 H4S 1.1133 109.27 -117.46 109.10 1.1131
|
|
IC C23 C24 C25 C26 1.5344 112.63 177.81 112.75 1.5350
|
|
IC C26 C24 *C25 H5R 1.5350 112.75 -121.19 109.09 1.1132
|
|
IC H5R C24 *C25 H5S 1.1132 109.09 -117.33 109.08 1.1133
|
|
IC C24 C25 C26 C27 1.5348 112.75 179.27 112.53 1.5359
|
|
IC C27 C25 *C26 H6R 1.5359 112.53 -121.31 109.26 1.1132
|
|
IC H6R C25 *C26 H6S 1.1132 109.26 -117.44 109.05 1.1132
|
|
IC C25 C26 C27 C28 1.5350 112.53 177.65 112.47 1.5399
|
|
IC C28 C26 *C27 H7R 1.5399 112.47 -121.59 108.56 1.1135
|
|
IC H7R C26 *C27 H7S 1.1135 108.56 -116.88 108.73 1.1139
|
|
IC C26 C27 C28 C29 1.5359 112.47 -179.09 111.48 1.5100
|
|
IC C29 C27 *C28 H8R 1.5100 111.48 -123.55 107.71 1.1131
|
|
IC H8R C27 *C28 H8S 1.1131 107.71 -115.31 108.52 1.1127
|
|
IC C27 C28 C29 C210 1.5399 111.48 -120.51 126.65 1.3465
|
|
IC C210 C28 *C29 H91 1.3465 126.65 178.55 114.65 1.1012
|
|
IC C28 C29 C210 C211 1.5100 126.65 -1.33 126.32 1.5088
|
|
IC C211 C29 *C210 H101 1.5088 126.32 -179.89 118.81 1.1013
|
|
IC C29 C210 C211 C212 1.3465 126.32 90.84 112.10 1.5393
|
|
IC C212 C210 *C211 H11R 1.5393 112.10 -121.27 111.29 1.1133
|
|
IC H11R C210 *C211 H11S 1.1133 111.29 -117.47 110.08 1.1126
|
|
IC C210 C211 C212 C213 1.5088 112.10 -179.38 112.20 1.5348
|
|
IC C213 C211 *C212 H12R 1.5348 112.20 -121.32 109.91 1.1132
|
|
IC H12R C211 *C212 H12S 1.1132 109.91 -118.08 109.39 1.1144
|
|
IC C211 C212 C213 C214 1.5393 112.20 178.10 112.82 1.5344
|
|
IC C214 C212 *C213 H13R 1.5344 112.82 -121.13 108.97 1.1134
|
|
IC H13R C212 *C213 H13S 1.1134 108.97 -117.33 109.12 1.1130
|
|
IC C212 C213 C214 C215 1.5348 112.82 179.61 112.29 1.5344
|
|
IC C215 C213 *C214 H14R 1.5344 112.29 -121.35 109.32 1.1131
|
|
IC H14R C213 *C214 H14S 1.1131 109.32 -117.49 109.04 1.1133
|
|
IC C213 C214 C215 C216 1.5344 112.29 178.10 112.83 1.5343
|
|
IC C216 C214 *C215 H15R 1.5343 112.83 -121.22 109.06 1.1133
|
|
IC H15R C214 *C215 H15S 1.1133 109.06 -117.27 109.05 1.1132
|
|
IC C214 C215 C216 C217 1.5344 112.83 179.20 112.48 1.5338
|
|
IC C217 C215 *C216 H16R 1.5338 112.48 -121.30 109.23 1.1131
|
|
IC H16R C215 *C216 H16S 1.1131 109.23 -117.48 109.17 1.1133
|
|
IC C215 C216 C217 C218 1.5343 112.48 179.30 113.32 1.5307
|
|
IC C218 C216 *C217 H17R 1.5307 113.32 -121.67 108.76 1.1142
|
|
IC H17R C216 *C217 H17S 1.1142 108.76 -116.60 108.71 1.1141
|
|
IC C216 C217 C218 H18R 1.5338 113.32 -60.32 110.45 1.1114
|
|
IC H18R C217 *C218 H18S 1.1114 110.45 119.86 110.49 1.1113
|
|
IC H18R C217 *C218 H18T 1.1114 110.45 -120.04 110.58 1.1112
|
|
IC C31 C32 C33 C34 1.5287 113.01 -179.36 111.84 1.5345
|
|
IC C34 C32 *C33 H3X 1.5345 111.84 -121.48 110.04 1.1135
|
|
IC H3X C32 *C33 H3Y 1.1135 110.04 -117.95 109.39 1.1149
|
|
IC C32 C33 C34 C35 1.5453 111.84 178.35 112.93 1.5350
|
|
IC C35 C33 *C34 H4X 1.5350 112.93 -121.06 108.92 1.1138
|
|
IC H4X C33 *C34 H4Y 1.1138 108.92 -117.32 109.20 1.1130
|
|
IC C33 C34 C35 C36 1.5345 112.93 -179.86 112.46 1.5352
|
|
IC C36 C34 *C35 H5X 1.5352 112.46 -121.45 109.25 1.1129
|
|
IC H5X C34 *C35 H5Y 1.1129 109.25 -117.43 109.01 1.1134
|
|
IC C34 C35 C36 C37 1.5350 112.46 179.21 112.88 1.5352
|
|
IC C37 C35 *C36 H6X 1.5352 112.88 -121.25 109.00 1.1134
|
|
IC H6X C35 *C36 H6Y 1.1134 109.00 -117.27 109.08 1.1131
|
|
IC C35 C36 C37 C38 1.5352 112.88 179.79 112.50 1.5352
|
|
IC C38 C36 *C37 H7X 1.5352 112.50 -121.35 109.17 1.1130
|
|
IC H7X C36 *C37 H7Y 1.1130 109.17 -117.42 109.08 1.1132
|
|
IC C36 C37 C38 C39 1.5352 112.50 179.41 112.91 1.5352
|
|
IC C39 C37 *C38 H8X 1.5352 112.91 -121.30 109.04 1.1133
|
|
IC H8X C37 *C38 H8Y 1.1133 109.04 -117.27 109.05 1.1132
|
|
IC C37 C38 C39 C310 1.5352 112.91 179.74 112.46 1.5353
|
|
IC C310 C38 *C39 H9X 1.5353 112.46 -121.33 109.17 1.1131
|
|
IC H9X C38 *C39 H9Y 1.1131 109.17 -117.42 109.10 1.1132
|
|
IC C38 C39 C310 C311 1.5352 112.46 179.50 112.91 1.5350
|
|
IC C311 C39 *C310 H10X 1.5350 112.91 -121.32 109.05 1.1133
|
|
IC H10X C39 *C310 H10Y 1.1133 109.05 -117.29 109.05 1.1132
|
|
IC C39 C310 C311 C312 1.5353 112.91 179.80 112.52 1.5354
|
|
IC C312 C310 *C311 H11X 1.5354 112.52 -121.32 109.16 1.1131
|
|
IC H11X C310 *C311 H11Y 1.1131 109.16 -117.41 109.11 1.1132
|
|
IC C310 C311 C312 C313 1.5350 112.52 179.66 112.78 1.5349
|
|
IC C313 C311 *C312 H12X 1.5349 112.78 -121.30 109.08 1.1133
|
|
IC H12X C311 *C312 H12Y 1.1133 109.08 -117.35 109.09 1.1132
|
|
IC C311 C312 C313 C314 1.5354 112.78 179.95 112.66 1.5353
|
|
IC C314 C312 *C313 H13X 1.5353 112.66 -121.33 109.10 1.1131
|
|
IC H13X C312 *C313 H13Y 1.1131 109.10 -117.38 109.07 1.1132
|
|
IC C312 C313 C314 C315 1.5349 112.66 179.95 112.69 1.5341
|
|
IC C315 C313 *C314 H14X 1.5341 112.69 -121.30 109.17 1.1132
|
|
IC H14X C313 *C314 H14Y 1.1132 109.17 -117.38 109.15 1.1132
|
|
IC C313 C314 C315 C316 1.5353 112.69 179.98 113.37 1.5312
|
|
IC C316 C314 *C315 H15X 1.5312 113.37 -121.71 108.74 1.1141
|
|
IC H15X C314 *C315 H15Y 1.1141 108.74 -116.61 108.74 1.1141
|
|
IC C314 C315 C316 H16X 1.5341 113.37 -59.94 110.51 1.1113
|
|
IC H16X C315 *C316 H16Y 1.1113 110.51 119.91 110.52 1.1113
|
|
IC H16X C315 *C316 H16Z 1.1113 110.51 -120.06 110.58 1.1112
|
|
|
|
RESI POPS -1.00 ! 3-palmitoyl-2-oleoyl-D-glycero-1-Phosphatidylserine
|
|
!
|
|
! Palmitoyl - CH2
|
|
! | (-)
|
|
! Oleoyl - CH CO2
|
|
! | (-) | (+)
|
|
! CH2 - PO4 - CH2 - CH - NH3
|
|
!
|
|
! Polar Head and glycerol backbone
|
|
GROUP !
|
|
ATOM N NH3L -0.30 ! HN2
|
|
ATOM HN1 HCL 0.33 ! |
|
|
ATOM HN2 HCL 0.33 ! |
|
|
ATOM HN3 HCL 0.33 ! |
|
|
ATOM C12 CTL1 0.21 ! (+) HN1---N---HN3
|
|
ATOM H12A HBL 0.10 ! |
|
|
GROUP ! | O13A (-)
|
|
ATOM C13 CCL 0.34 ! | ||
|
|
ATOM O13A OCL -0.67 ! H12A--C12----C13---O13B
|
|
ATOM O13B OCL -0.67 ! |
|
|
GROUP ! | alpha5
|
|
ATOM C11 CTL2 -0.08 ! |
|
|
ATOM H11A HAL2 0.09 ! H11A--C11---H11B
|
|
ATOM H11B HAL2 0.09 ! | alpha4
|
|
ATOM P PL 1.50 ! (-) O13 O12
|
|
ATOM O13 O2L -0.78 ! \ / alpha3
|
|
ATOM O14 O2L -0.78 ! P (+)
|
|
ATOM O12 OSLP -0.57 ! / \ alpha2
|
|
ATOM O11 OSLP -0.57 ! (-) O14 O11
|
|
ATOM C1 CTL2 -0.08 ! | alpha1
|
|
ATOM HA HAL2 0.09 ! HA---C1---HB
|
|
ATOM HB HAL2 0.09 ! | theta1
|
|
GROUP ! |
|
|
ATOM C2 CTL1 0.17 ! HS---C2--------------
|
|
ATOM HS HAL1 0.09 ! | beta1 |
|
|
ATOM O21 OSL -0.49 ! O22 O21 theta3
|
|
ATOM C21 CL 0.90 ! \\ / beta2 |
|
|
ATOM O22 OBL -0.63 ! C21 |
|
|
ATOM C22 CTL2 -0.22 ! | beta3 |
|
|
ATOM H2R HAL2 0.09 ! H2R---C22---H2S |
|
|
ATOM H2S HAL2 0.09 ! | |
|
|
GROUP ! | beta4 |
|
|
ATOM C3 CTL2 0.08 ! | |
|
|
ATOM HX HAL2 0.09 ! | HX---C3---HY
|
|
ATOM HY HAL2 0.09 ! | | gamma1
|
|
ATOM O31 OSL -0.49 ! | O32 O31
|
|
ATOM C31 CL 0.90 ! | \\ / gamma2
|
|
ATOM O32 OBL -0.63 ! | C31
|
|
ATOM C32 CTL2 -0.22 ! | | gamma3
|
|
ATOM H2X HAL2 0.09 ! | H2X---C32---H2Y
|
|
ATOM H2Y HAL2 0.09 ! | |
|
|
GROUP ! | | gamma4
|
|
ATOM C23 CTL2 -0.18 ! | |
|
|
ATOM H3R HAL2 0.09 ! H3R ---C23---H3S |
|
|
ATOM H3S HAL2 0.09 ! | |
|
|
GROUP ! | |
|
|
ATOM C24 CTL2 -0.18 ! | |
|
|
ATOM H4R HAL2 0.09 ! H4R ---C24---H4S |
|
|
ATOM H4S HAL2 0.09 ! | |
|
|
GROUP ! | |
|
|
ATOM C25 CTL2 -0.18 ! | |
|
|
ATOM H5R HAL2 0.09 ! H5R ---C25---H5S |
|
|
ATOM H5S HAL2 0.09 ! | |
|
|
GROUP ! | |
|
|
ATOM C26 CTL2 -0.18 ! | |
|
|
ATOM H6R HAL2 0.09 ! H6R ---C26---H6S |
|
|
ATOM H6S HAL2 0.09 ! | |
|
|
GROUP ! | |
|
|
ATOM C27 CTL2 -0.18 ! | |
|
|
ATOM H7R HAL2 0.09 ! H7R ---C27---H7S |
|
|
ATOM H7S HAL2 0.09 ! | |
|
|
GROUP ! | |
|
|
ATOM C28 CTL2 -0.18 ! | |
|
|
ATOM H8R HAL2 0.09 ! H8R ---C28---H8S |
|
|
ATOM H8S HAL2 0.09 ! | |
|
|
GROUP ! | |
|
|
ATOM C29 CEL1 -0.15 ! | |
|
|
ATOM H91 HEL1 0.15 ! H91 ---C29 |
|
|
GROUP ! || (CIS) |
|
|
ATOM C210 CEL1 -0.15 ! || |
|
|
ATOM H101 HEL1 0.15 ! H101---C210 |
|
|
GROUP ! | |
|
|
ATOM C211 CTL2 -0.18 ! | |
|
|
ATOM H11R HAL2 0.09 ! H11R---C211--H11S |
|
|
ATOM H11S HAL2 0.09 ! | |
|
|
GROUP ! | |
|
|
ATOM C212 CTL2 -0.18 ! | |
|
|
ATOM H12R HAL2 0.09 ! H12R---C212--H12S |
|
|
ATOM H12S HAL2 0.09 ! | |
|
|
GROUP ! | |
|
|
ATOM C213 CTL2 -0.18 ! | |
|
|
ATOM H13R HAL2 0.09 ! H13R---C213--H13S |
|
|
ATOM H13S HAL2 0.09 ! | |
|
|
GROUP ! | |
|
|
ATOM C214 CTL2 -0.18 ! | |
|
|
ATOM H14R HAL2 0.09 ! H14R---C214--H14S |
|
|
ATOM H14S HAL2 0.09 ! | |
|
|
GROUP ! | |
|
|
ATOM C215 CTL2 -0.18 ! | |
|
|
ATOM H15R HAL2 0.09 ! H15R---C215--H15S |
|
|
ATOM H15S HAL2 0.09 ! | |
|
|
GROUP ! | |
|
|
ATOM C216 CTL2 -0.18 ! | |
|
|
ATOM H16R HAL2 0.09 ! H16R---C216--H16S |
|
|
ATOM H16S HAL2 0.09 ! | |
|
|
GROUP ! | |
|
|
ATOM C217 CTL2 -0.18 ! | |
|
|
ATOM H17R HAL2 0.09 ! H17R---C217--H17S |
|
|
ATOM H17S HAL2 0.09 ! | |
|
|
GROUP ! | |
|
|
ATOM C218 CTL3 -0.27 ! | |
|
|
ATOM H18R HAL3 0.09 ! H18R---C218--H18S |
|
|
ATOM H18S HAL3 0.09 ! | |
|
|
ATOM H18T HAL3 0.09 ! H18T |
|
|
GROUP ! |
|
|
ATOM C33 CTL2 -0.18 ! |
|
|
ATOM H3X HAL2 0.09 ! H3X ---C33---H3Y
|
|
ATOM H3Y HAL2 0.09 ! |
|
|
GROUP ! |
|
|
ATOM C34 CTL2 -0.18 ! |
|
|
ATOM H4X HAL2 0.09 ! H4X ---C34---H4Y
|
|
ATOM H4Y HAL2 0.09 ! |
|
|
GROUP ! |
|
|
ATOM C35 CTL2 -0.18 ! |
|
|
ATOM H5X HAL2 0.09 ! H5X ---C35---H5Y
|
|
ATOM H5Y HAL2 0.09 ! |
|
|
GROUP ! |
|
|
ATOM C36 CTL2 -0.18 ! |
|
|
ATOM H6X HAL2 0.09 ! H6X ---C36---H6Y
|
|
ATOM H6Y HAL2 0.09 ! |
|
|
GROUP ! |
|
|
ATOM C37 CTL2 -0.18 ! |
|
|
ATOM H7X HAL2 0.09 ! H7X ---C37---H7Y
|
|
ATOM H7Y HAL2 0.09 ! |
|
|
GROUP ! |
|
|
ATOM C38 CTL2 -0.18 ! |
|
|
ATOM H8X HAL2 0.09 ! H8X ---C38---H8Y
|
|
ATOM H8Y HAL2 0.09 ! |
|
|
GROUP ! |
|
|
ATOM C39 CTL2 -0.18 ! |
|
|
ATOM H9X HAL2 0.09 ! H9X ---C39---H9Y
|
|
ATOM H9Y HAL2 0.09 ! |
|
|
GROUP ! |
|
|
ATOM C310 CTL2 -0.18 ! |
|
|
ATOM H10X HAL2 0.09 ! H10X---C310--H10Y
|
|
ATOM H10Y HAL2 0.09 ! |
|
|
GROUP ! |
|
|
ATOM C311 CTL2 -0.18 ! |
|
|
ATOM H11X HAL2 0.09 ! H11X---C311--H11Y
|
|
ATOM H11Y HAL2 0.09 ! |
|
|
GROUP ! |
|
|
ATOM C312 CTL2 -0.18 ! |
|
|
ATOM H12X HAL2 0.09 ! H12X---C312--H12Y
|
|
ATOM H12Y HAL2 0.09 ! |
|
|
GROUP ! |
|
|
ATOM C313 CTL2 -0.18 ! |
|
|
ATOM H13X HAL2 0.09 ! H13X---C313--H13Y
|
|
ATOM H13Y HAL2 0.09 ! |
|
|
GROUP ! |
|
|
ATOM C314 CTL2 -0.18 ! |
|
|
ATOM H14X HAL2 0.09 ! H14X---C314--H14Y
|
|
ATOM H14Y HAL2 0.09 ! |
|
|
GROUP ! |
|
|
ATOM C315 CTL2 -0.18 ! |
|
|
ATOM H15X HAL2 0.09 ! H15X---C315--H15Y
|
|
ATOM H15Y HAL2 0.09 ! |
|
|
GROUP ! |
|
|
ATOM C316 CTL3 -0.27 ! |
|
|
ATOM H16X HAL3 0.09 ! H16X---C316--H16Y
|
|
ATOM H16Y HAL3 0.09 ! |
|
|
ATOM H16Z HAL3 0.09 ! H16Z
|
|
|
|
! Polar Head
|
|
BOND N HN1 N HN2 N HN3 N C12
|
|
BOND O13B C13 C13 C12
|
|
DOUBLE C13 O13A
|
|
BOND C12 H12A C12 C11 C1 O11
|
|
BOND C11 H11A C11 H11B C11 O12
|
|
BOND O12 P P O11 P O13 P O14
|
|
! Glycerol Backbone
|
|
BOND C1 HA C1 HB C1 C2
|
|
BOND C2 HS C2 C3 C2 O21
|
|
BOND C3 HX C3 HY C3 O31
|
|
! Chain from C2
|
|
BOND O21 C21
|
|
BOND C21 C22
|
|
DOUBLE C21 O22
|
|
BOND C22 H2R C22 H2S C22 C23
|
|
BOND C23 H3R C23 H3S C23 C24
|
|
BOND C24 H4R C24 H4S C24 C25
|
|
BOND C25 H5R C25 H5S C25 C26
|
|
BOND C26 H6R C26 H6S C26 C27
|
|
BOND C27 H7R C27 H7S C27 C28
|
|
BOND C28 H8R C28 H8S C28 C29
|
|
BOND C29 H91
|
|
DOUBLE C29 C210
|
|
BOND C210 H101 C210 C211
|
|
BOND C211 H11R C211 H11S C211 C212
|
|
BOND C212 H12R C212 H12S C212 C213
|
|
BOND C213 H13R C213 H13S C213 C214
|
|
BOND C214 H14R C214 H14S C214 C215
|
|
BOND C215 H15R C215 H15S C215 C216
|
|
BOND C216 H16R C216 H16S C216 C217
|
|
BOND C217 H17R C217 H17S C217 C218
|
|
BOND C218 H18R C218 H18S C218 H18T
|
|
! Chain From C3
|
|
BOND O31 C31
|
|
BOND C31 C32
|
|
DOUBLE C31 O32
|
|
BOND C32 H2X C32 H2Y C32 C33
|
|
BOND C33 H3X C33 H3Y C33 C34
|
|
BOND C34 H4X C34 H4Y C34 C35
|
|
BOND C35 H5X C35 H5Y C35 C36
|
|
BOND C36 H6X C36 H6Y C36 C37
|
|
BOND C37 H7X C37 H7Y C37 C38
|
|
BOND C38 H8X C38 H8Y C38 C39
|
|
BOND C39 H9X C39 H9Y C39 C310
|
|
BOND C310 H10X C310 H10Y C310 C311
|
|
BOND C311 H11X C311 H11Y C311 C312
|
|
BOND C312 H12X C312 H12Y C312 C313
|
|
BOND C313 H13X C313 H13Y C313 C314
|
|
BOND C314 H14X C314 H14Y C314 C315
|
|
BOND C315 H15X C315 H15Y C315 C316
|
|
BOND C316 H16X C316 H16Y C316 H16Z
|
|
|
|
IMPR C21 O21 C22 O22 C31 O31 C32 O32 C13 C12 O13B O13A
|
|
|
|
!IC table from IC generate, minimized geometry
|
|
IC N C12 C11 O12 1.4892 110.33 60.56 112.04 1.4390
|
|
IC N C12 C13 O13B 1.4892 109.53 -177.41 117.87 1.2553
|
|
IC C11 N *C12 C13 1.5611 110.33 -123.90 109.53 1.5407
|
|
IC C13 N *C12 H12A 1.5407 109.53 -116.02 108.38 1.0781
|
|
IC HN1 N C12 C11 1.0454 110.41 -117.56 110.33 1.5611
|
|
IC HN1 C12 *N HN2 1.0454 110.41 121.15 108.26 1.0580
|
|
IC HN1 C12 *N HN3 1.0454 110.41 -120.80 103.02 1.0474
|
|
IC O13B C12 *C13 O13A 1.2553 117.87 177.95 118.17 1.2648
|
|
IC O12 C12 *C11 H11A 1.4390 112.04 -126.32 109.67 1.1172
|
|
IC H11A C12 *C11 H11B 1.1172 109.67 -114.74 107.27 1.1147
|
|
IC C12 C11 O12 P 1.5611 112.04 -98.86 120.96 1.5875
|
|
IC C11 O12 P O11 1.4390 120.96 147.32 102.15 1.5764
|
|
IC O11 O12 *P O13 1.5764 102.15 117.22 109.94 1.4724
|
|
IC O11 O12 *P O14 1.5764 102.15 -112.56 106.22 1.4823
|
|
IC O12 P O11 C1 1.5875 102.15 37.44 124.60 1.4242
|
|
IC P O11 C1 C2 1.5764 124.60 -116.16 109.98 1.5498
|
|
IC C2 O11 *C1 HA 1.5498 109.98 -117.32 107.50 1.1131
|
|
IC HA O11 *C1 HB 1.1131 107.50 -118.29 113.74 1.1147
|
|
IC O11 C1 C2 O21 1.4242 109.98 -146.90 108.63 1.4417
|
|
IC O21 C1 *C2 C3 1.4417 108.63 -122.13 111.53 1.5568 !defines S chirality
|
|
IC C3 C1 *C2 HS 1.5568 111.53 -118.09 105.71 1.1179 !defines S chirality
|
|
IC C1 C2 O21 C21 1.5498 108.63 151.73 114.74 1.3222
|
|
IC C2 O21 C21 C22 1.4417 114.74 173.79 108.64 1.5288
|
|
IC C22 O21 *C21 O22 1.5288 108.64 -179.69 126.47 1.2177
|
|
IC O21 C21 C22 C23 1.3222 108.64 178.90 112.26 1.5451
|
|
IC C23 C21 *C22 H2R 1.5451 112.26 -121.78 108.06 1.1089
|
|
IC H2R C21 *C22 H2S 1.1089 108.06 -117.20 107.52 1.1095
|
|
IC C1 C2 C3 O31 1.5498 111.53 -171.28 112.79 1.4438
|
|
IC O31 C2 *C3 HX 1.4438 112.79 125.24 109.10 1.1078
|
|
IC HX C2 *C3 HY 1.1078 109.10 114.68 107.27 1.1126
|
|
IC C2 C3 O31 C31 1.5568 112.79 83.27 115.09 1.3297
|
|
IC C3 O31 C31 C32 1.4438 115.09 -171.75 108.79 1.5271
|
|
IC C32 O31 *C31 O32 1.5271 108.79 -178.65 125.65 1.2211
|
|
IC O31 C31 C32 C33 1.3297 108.79 161.87 112.85 1.5450
|
|
IC C33 C31 *C32 H2X 1.5450 112.85 -120.68 107.68 1.1109
|
|
IC H2X C31 *C32 H2Y 1.1109 107.68 -117.29 107.91 1.1085
|
|
IC C21 C22 C23 C24 1.5288 112.26 175.83 112.36 1.5338
|
|
IC C24 C22 *C23 H3R 1.5338 112.36 -120.78 109.67 1.1148
|
|
IC H3R C22 *C23 H3S 1.1148 109.67 -117.71 109.57 1.1142
|
|
IC C22 C23 C24 C25 1.5451 112.36 178.77 112.41 1.5346
|
|
IC C25 C23 *C24 H4R 1.5346 112.41 -121.33 109.33 1.1132
|
|
IC H4R C23 *C24 H4S 1.1132 109.33 -117.52 109.03 1.1133
|
|
IC C23 C24 C25 C26 1.5338 112.41 176.76 112.74 1.5344
|
|
IC C26 C24 *C25 H5R 1.5344 112.74 -121.22 109.09 1.1134
|
|
IC H5R C24 *C25 H5S 1.1134 109.09 -117.24 108.99 1.1133
|
|
IC C24 C25 C26 C27 1.5346 112.74 177.93 112.55 1.5355
|
|
IC C27 C25 *C26 H6R 1.5355 112.55 -121.24 109.21 1.1132
|
|
IC H6R C25 *C26 H6S 1.1132 109.21 -117.45 108.99 1.1131
|
|
IC C25 C26 C27 C28 1.5344 112.55 177.53 112.38 1.5395
|
|
IC C28 C26 *C27 H7R 1.5395 112.38 -121.60 108.62 1.1136
|
|
IC H7R C26 *C27 H7S 1.1136 108.62 -116.96 108.55 1.1141
|
|
IC C26 C27 C28 C29 1.5355 112.38 179.04 111.48 1.5099
|
|
IC C29 C27 *C28 H8R 1.5099 111.48 -123.40 107.63 1.1134
|
|
IC H8R C27 *C28 H8S 1.1134 107.63 -115.31 108.46 1.1127
|
|
IC C27 C28 C29 C210 1.5395 111.48 -124.52 126.42 1.3464
|
|
IC C210 C28 *C29 H91 1.3464 126.42 178.24 114.73 1.1013
|
|
IC C28 C29 C210 C211 1.5099 126.42 -1.71 126.08 1.5090
|
|
IC C211 C29 *C210 H101 1.5090 126.08 -179.55 118.87 1.1011
|
|
IC C29 C210 C211 C212 1.3464 126.08 89.09 112.29 1.5394
|
|
IC C212 C210 *C211 H11R 1.5394 112.29 -121.07 111.01 1.1135
|
|
IC H11R C210 *C211 H11S 1.1135 111.01 -117.45 110.16 1.1125
|
|
IC C210 C211 C212 C213 1.5090 112.29 -176.91 112.28 1.5354
|
|
IC C213 C211 *C212 H12R 1.5354 112.28 -121.60 109.80 1.1130
|
|
IC H12R C211 *C212 H12S 1.1130 109.80 -117.99 109.42 1.1146
|
|
IC C211 C212 C213 C214 1.5394 112.28 179.36 112.72 1.5346
|
|
IC C214 C212 *C213 H13R 1.5346 112.72 -121.06 108.92 1.1134
|
|
IC H13R C212 *C213 H13S 1.1134 108.92 -117.38 109.19 1.1129
|
|
IC C212 C213 C214 C215 1.5354 112.72 -178.89 112.54 1.5347
|
|
IC C215 C213 *C214 H14R 1.5347 112.54 -121.45 109.16 1.1130
|
|
IC H14R C213 *C214 H14S 1.1130 109.16 -117.40 109.07 1.1135
|
|
IC C213 C214 C215 C216 1.5346 112.54 -180.00 112.69 1.5347
|
|
IC C216 C214 *C215 H15R 1.5347 112.69 -121.21 109.00 1.1133
|
|
IC H15R C214 *C215 H15S 1.1133 109.00 -117.38 109.14 1.1130
|
|
IC C214 C215 C216 C217 1.5347 112.69 -179.46 112.66 1.5341
|
|
IC C217 C215 *C216 H16R 1.5341 112.66 -121.40 109.16 1.1131
|
|
IC H16R C215 *C216 H16S 1.1131 109.16 -117.37 109.09 1.1134
|
|
IC C215 C216 C217 C218 1.5347 112.66 -179.98 113.32 1.5309
|
|
IC C218 C216 *C217 H17R 1.5309 113.32 -121.60 108.70 1.1142
|
|
IC H17R C216 *C217 H17S 1.1142 108.70 -116.66 108.79 1.1140
|
|
IC C216 C217 C218 H18R 1.5341 113.32 -59.82 110.42 1.1115
|
|
IC H18R C217 *C218 H18S 1.1115 110.42 119.85 110.47 1.1113
|
|
IC H18R C217 *C218 H18T 1.1115 110.42 -120.03 110.61 1.1112
|
|
IC C31 C32 C33 C34 1.5271 112.85 -177.68 111.59 1.5339
|
|
IC C34 C32 *C33 H3X 1.5339 111.59 -121.61 110.20 1.1136
|
|
IC H3X C32 *C33 H3Y 1.1136 110.20 -118.17 109.28 1.1150
|
|
IC C32 C33 C34 C35 1.5450 111.59 176.03 113.15 1.5347
|
|
IC C35 C33 *C34 H4X 1.5347 113.15 -120.89 108.78 1.1139
|
|
IC H4X C33 *C34 H4Y 1.1139 108.78 -117.26 109.17 1.1131
|
|
IC C33 C34 C35 C36 1.5339 113.15 -179.37 112.00 1.5345
|
|
IC C36 C34 *C35 H5X 1.5345 112.00 -121.50 109.37 1.1129
|
|
IC H5X C34 *C35 H5Y 1.1129 109.37 -117.56 109.01 1.1134
|
|
IC C34 C35 C36 C37 1.5347 112.00 177.84 113.27 1.5346
|
|
IC C37 C35 *C36 H6X 1.5346 113.27 -121.22 108.84 1.1135
|
|
IC H6X C35 *C36 H6Y 1.1135 108.84 -117.10 108.96 1.1132
|
|
IC C35 C36 C37 C38 1.5345 113.27 -179.66 111.94 1.5346
|
|
IC C38 C36 *C37 H7X 1.5346 111.94 -121.33 109.26 1.1130
|
|
IC H7X C36 *C37 H7Y 1.1130 109.26 -117.59 109.12 1.1132
|
|
IC C36 C37 C38 C39 1.5346 111.94 179.12 113.27 1.5344
|
|
IC C39 C37 *C38 H8X 1.5344 113.27 -121.37 108.89 1.1134
|
|
IC H8X C37 *C38 H8Y 1.1134 108.89 -117.09 108.92 1.1134
|
|
IC C37 C38 C39 C310 1.5346 113.27 -179.84 111.99 1.5347
|
|
IC C310 C38 *C39 H9X 1.5347 111.99 -121.24 109.21 1.1130
|
|
IC H9X C38 *C39 H9Y 1.1130 109.21 -117.59 109.19 1.1131
|
|
IC C38 C39 C310 C311 1.5344 111.99 179.85 113.15 1.5343
|
|
IC C311 C39 *C310 H10X 1.5343 113.15 -121.44 108.93 1.1134
|
|
IC H10X C39 *C310 H10Y 1.1134 108.93 -117.13 108.92 1.1134
|
|
IC C39 C310 C311 C312 1.5347 113.15 -179.98 112.17 1.5348
|
|
IC C312 C310 *C311 H11X 1.5348 112.17 -121.21 109.15 1.1131
|
|
IC H11X C310 *C311 H11Y 1.1131 109.15 -117.55 109.19 1.1131
|
|
IC C310 C311 C312 C313 1.5343 112.17 -179.66 112.96 1.5343
|
|
IC C313 C311 *C312 H12X 1.5343 112.96 -121.42 109.01 1.1133
|
|
IC H12X C311 *C312 H12Y 1.1133 109.01 -117.23 109.00 1.1133
|
|
IC C311 C312 C313 C314 1.5348 112.96 -179.93 112.38 1.5349
|
|
IC C314 C312 *C313 H13X 1.5349 112.38 -121.24 109.09 1.1131
|
|
IC H13X C312 *C313 H13Y 1.1131 109.09 -117.47 109.14 1.1131
|
|
IC C312 C313 C314 C315 1.5343 112.38 -179.68 112.83 1.5337
|
|
IC C315 C313 *C314 H14X 1.5337 112.83 -121.38 109.07 1.1133
|
|
IC H14X C313 *C314 H14Y 1.1133 109.07 -117.29 109.07 1.1133
|
|
IC C313 C314 C315 C316 1.5349 112.83 -179.98 113.22 1.5309
|
|
IC C316 C314 *C315 H15X 1.5309 113.22 -121.63 108.75 1.1141
|
|
IC H15X C314 *C315 H15Y 1.1141 108.75 -116.70 108.78 1.1141
|
|
IC C314 C315 C316 H16X 1.5337 113.22 -59.85 110.43 1.1113
|
|
IC H16X C315 *C316 H16Y 1.1113 110.43 119.83 110.44 1.1113
|
|
IC H16X C315 *C316 H16Z 1.1113 110.43 -120.08 110.63 1.1111
|
|
|
|
RESI POPA -1.00 ! 3-palmitoyl-2-oleoyl-D-glycero-1-Phosphatidic acid
|
|
!
|
|
! Palmitoyl - CH2
|
|
! |
|
|
! Oleyl - CH
|
|
! | (-)
|
|
! CH2 - PO4 - H
|
|
!
|
|
! Polar Head and glycerol backbone
|
|
GROUP ! H12
|
|
! |
|
|
ATOM P PL 1.50 ! (-) O13 O12
|
|
ATOM O13 O2L -0.82 ! \ / alpha3
|
|
ATOM O14 O2L -0.82 ! P (+)
|
|
ATOM O12 OHL -0.68 ! / \ alpha2
|
|
ATOM H12 HOL 0.34 ! (-) O14 O11
|
|
ATOM O11 OSLP -0.62 ! |
|
|
ATOM C1 CTL2 -0.08 ! | alpha1
|
|
ATOM HA HAL2 0.09 ! HA---C1---HB
|
|
ATOM HB HAL2 0.09 ! | theta1
|
|
GROUP ! |
|
|
ATOM C2 CTL1 0.17 ! HS---C2--------------
|
|
ATOM HS HAL1 0.09 ! | beta1 |
|
|
ATOM O21 OSL -0.49 ! O22 O21 theta3
|
|
ATOM C21 CL 0.90 ! \\ / beta2 |
|
|
ATOM O22 OBL -0.63 ! C21 |
|
|
ATOM C22 CTL2 -0.22 ! | beta3 |
|
|
ATOM H2R HAL2 0.09 ! H2R---C22---H2S |
|
|
ATOM H2S HAL2 0.09 ! | |
|
|
GROUP ! | beta4 |
|
|
ATOM C3 CTL2 0.08 ! | |
|
|
ATOM HX HAL2 0.09 ! | HX---C3---HY
|
|
ATOM HY HAL2 0.09 ! | | gamma1
|
|
ATOM O31 OSL -0.49 ! | O32 O31
|
|
ATOM C31 CL 0.90 ! | \\ / gamma2
|
|
ATOM O32 OBL -0.63 ! | C31
|
|
ATOM C32 CTL2 -0.22 ! | | gamma3
|
|
ATOM H2X HAL2 0.09 ! | H2X---C32---H2Y
|
|
ATOM H2Y HAL2 0.09 ! | |
|
|
GROUP ! | | gamma4
|
|
ATOM C23 CTL2 -0.18 ! | |
|
|
ATOM H3R HAL2 0.09 ! H3R ---C23---H3S |
|
|
ATOM H3S HAL2 0.09 ! | |
|
|
GROUP ! | |
|
|
ATOM C24 CTL2 -0.18 ! | |
|
|
ATOM H4R HAL2 0.09 ! H4R ---C24---H4S |
|
|
ATOM H4S HAL2 0.09 ! | |
|
|
GROUP ! | |
|
|
ATOM C25 CTL2 -0.18 ! | |
|
|
ATOM H5R HAL2 0.09 ! H5R ---C25---H5S |
|
|
ATOM H5S HAL2 0.09 ! | |
|
|
GROUP ! | |
|
|
ATOM C26 CTL2 -0.18 ! | |
|
|
ATOM H6R HAL2 0.09 ! H6R ---C26---H6S |
|
|
ATOM H6S HAL2 0.09 ! | |
|
|
GROUP ! | |
|
|
ATOM C27 CTL2 -0.18 ! | |
|
|
ATOM H7R HAL2 0.09 ! H7R ---C27---H7S |
|
|
ATOM H7S HAL2 0.09 ! | |
|
|
GROUP ! | |
|
|
ATOM C28 CTL2 -0.18 ! | |
|
|
ATOM H8R HAL2 0.09 ! H8R ---C28---H8S |
|
|
ATOM H8S HAL2 0.09 ! | |
|
|
GROUP ! | |
|
|
ATOM C29 CEL1 -0.15 ! | |
|
|
ATOM H91 HEL1 0.15 ! H91 ---C29 |
|
|
GROUP ! || (CIS) |
|
|
ATOM C210 CEL1 -0.15 ! || |
|
|
ATOM H101 HEL1 0.15 ! H101---C210 |
|
|
GROUP ! | |
|
|
ATOM C211 CTL2 -0.18 ! | |
|
|
ATOM H11R HAL2 0.09 ! H11R---C211--H11S |
|
|
ATOM H11S HAL2 0.09 ! | |
|
|
GROUP ! | |
|
|
ATOM C212 CTL2 -0.18 ! | |
|
|
ATOM H12R HAL2 0.09 ! H12R---C212--H12S |
|
|
ATOM H12S HAL2 0.09 ! | |
|
|
GROUP ! | |
|
|
ATOM C213 CTL2 -0.18 ! | |
|
|
ATOM H13R HAL2 0.09 ! H13R---C213--H13S |
|
|
ATOM H13S HAL2 0.09 ! | |
|
|
GROUP ! | |
|
|
ATOM C214 CTL2 -0.18 ! | |
|
|
ATOM H14R HAL2 0.09 ! H14R---C214--H14S |
|
|
ATOM H14S HAL2 0.09 ! | |
|
|
GROUP ! | |
|
|
ATOM C215 CTL2 -0.18 ! | |
|
|
ATOM H15R HAL2 0.09 ! H15R---C215--H15S |
|
|
ATOM H15S HAL2 0.09 ! | |
|
|
GROUP ! | |
|
|
ATOM C216 CTL2 -0.18 ! | |
|
|
ATOM H16R HAL2 0.09 ! H16R---C216--H16S |
|
|
ATOM H16S HAL2 0.09 ! | |
|
|
GROUP ! | |
|
|
ATOM C217 CTL2 -0.18 ! | |
|
|
ATOM H17R HAL2 0.09 ! H17R---C217--H17S |
|
|
ATOM H17S HAL2 0.09 ! | |
|
|
GROUP ! | |
|
|
ATOM C218 CTL3 -0.27 ! | |
|
|
ATOM H18R HAL3 0.09 ! H18R---C218--H18S |
|
|
ATOM H18S HAL3 0.09 ! | |
|
|
ATOM H18T HAL3 0.09 ! H18T |
|
|
GROUP ! |
|
|
ATOM C33 CTL2 -0.18 ! |
|
|
ATOM H3X HAL2 0.09 ! H3X ---C33---H3Y
|
|
ATOM H3Y HAL2 0.09 ! |
|
|
GROUP ! |
|
|
ATOM C34 CTL2 -0.18 ! |
|
|
ATOM H4X HAL2 0.09 ! H4X ---C34---H4Y
|
|
ATOM H4Y HAL2 0.09 ! |
|
|
GROUP ! |
|
|
ATOM C35 CTL2 -0.18 ! |
|
|
ATOM H5X HAL2 0.09 ! H5X ---C35---H5Y
|
|
ATOM H5Y HAL2 0.09 ! |
|
|
GROUP ! |
|
|
ATOM C36 CTL2 -0.18 ! |
|
|
ATOM H6X HAL2 0.09 ! H6X ---C36---H6Y
|
|
ATOM H6Y HAL2 0.09 ! |
|
|
GROUP ! |
|
|
ATOM C37 CTL2 -0.18 ! |
|
|
ATOM H7X HAL2 0.09 ! H7X ---C37---H7Y
|
|
ATOM H7Y HAL2 0.09 ! |
|
|
GROUP ! |
|
|
ATOM C38 CTL2 -0.18 ! |
|
|
ATOM H8X HAL2 0.09 ! H8X ---C38---H8Y
|
|
ATOM H8Y HAL2 0.09 ! |
|
|
GROUP ! |
|
|
ATOM C39 CTL2 -0.18 ! |
|
|
ATOM H9X HAL2 0.09 ! H9X ---C39---H9Y
|
|
ATOM H9Y HAL2 0.09 ! |
|
|
GROUP ! |
|
|
ATOM C310 CTL2 -0.18 ! |
|
|
ATOM H10X HAL2 0.09 ! H10X---C310--H10Y
|
|
ATOM H10Y HAL2 0.09 ! |
|
|
GROUP ! |
|
|
ATOM C311 CTL2 -0.18 ! |
|
|
ATOM H11X HAL2 0.09 ! H11X---C311--H11Y
|
|
ATOM H11Y HAL2 0.09 ! |
|
|
GROUP ! |
|
|
ATOM C312 CTL2 -0.18 ! |
|
|
ATOM H12X HAL2 0.09 ! H12X---C312--H12Y
|
|
ATOM H12Y HAL2 0.09 ! |
|
|
GROUP ! |
|
|
ATOM C313 CTL2 -0.18 ! |
|
|
ATOM H13X HAL2 0.09 ! H13X---C313--H13Y
|
|
ATOM H13Y HAL2 0.09 ! |
|
|
GROUP ! |
|
|
ATOM C314 CTL2 -0.18 ! |
|
|
ATOM H14X HAL2 0.09 ! H14X---C314--H14Y
|
|
ATOM H14Y HAL2 0.09 ! |
|
|
GROUP ! |
|
|
ATOM C315 CTL2 -0.18 ! |
|
|
ATOM H15X HAL2 0.09 ! H15X---C315--H15Y
|
|
ATOM H15Y HAL2 0.09 ! |
|
|
GROUP ! |
|
|
ATOM C316 CTL3 -0.27 ! |
|
|
ATOM H16X HAL3 0.09 ! H16X---C316--H16Y
|
|
ATOM H16Y HAL3 0.09 ! |
|
|
ATOM H16Z HAL3 0.09 ! H16Z
|
|
|
|
! Polar Head
|
|
BOND O12 P P O11 P O13 P O14
|
|
BOND O12 H12 O11 C1
|
|
! Glycerol Backbone
|
|
BOND C1 HA C1 HB C1 C2
|
|
BOND C2 HS C2 C3 C2 O21
|
|
BOND C3 HX C3 HY C3 O31
|
|
! Chain from C2
|
|
BOND O21 C21
|
|
BOND C21 C22
|
|
DOUBLE C21 O22
|
|
BOND C22 H2R C22 H2S C22 C23
|
|
BOND C23 H3R C23 H3S C23 C24
|
|
BOND C24 H4R C24 H4S C24 C25
|
|
BOND C25 H5R C25 H5S C25 C26
|
|
BOND C26 H6R C26 H6S C26 C27
|
|
BOND C27 H7R C27 H7S C27 C28
|
|
BOND C28 H8R C28 H8S C28 C29
|
|
BOND C29 H91
|
|
DOUBLE C29 C210
|
|
BOND C210 H101 C210 C211
|
|
BOND C211 H11R C211 H11S C211 C212
|
|
BOND C212 H12R C212 H12S C212 C213
|
|
BOND C213 H13R C213 H13S C213 C214
|
|
BOND C214 H14R C214 H14S C214 C215
|
|
BOND C215 H15R C215 H15S C215 C216
|
|
BOND C216 H16R C216 H16S C216 C217
|
|
BOND C217 H17R C217 H17S C217 C218
|
|
BOND C218 H18R C218 H18S C218 H18T
|
|
! Chain From C3
|
|
BOND O31 C31
|
|
BOND C31 C32
|
|
DOUBLE C31 O32
|
|
BOND C32 H2X C32 H2Y C32 C33
|
|
BOND C33 H3X C33 H3Y C33 C34
|
|
BOND C34 H4X C34 H4Y C34 C35
|
|
BOND C35 H5X C35 H5Y C35 C36
|
|
BOND C36 H6X C36 H6Y C36 C37
|
|
BOND C37 H7X C37 H7Y C37 C38
|
|
BOND C38 H8X C38 H8Y C38 C39
|
|
BOND C39 H9X C39 H9Y C39 C310
|
|
BOND C310 H10X C310 H10Y C310 C311
|
|
BOND C311 H11X C311 H11Y C311 C312
|
|
BOND C312 H12X C312 H12Y C312 C313
|
|
BOND C313 H13X C313 H13Y C313 C314
|
|
BOND C314 H14X C314 H14Y C314 C315
|
|
BOND C315 H15X C315 H15Y C315 C316
|
|
BOND C316 H16X C316 H16Y C316 H16Z
|
|
|
|
IMPR C21 O21 C22 O22 C31 O31 C32 O32
|
|
|
|
!IC table from IC generate, minimized geometry
|
|
IC H12 O12 P O11 0.9603 104.90 175.02 104.77 1.5790
|
|
IC O12 O11 *P O13 1.5667 104.77 111.35 112.54 1.4699
|
|
IC O12 O11 *P O14 1.5667 104.77 -111.29 111.81 1.4718
|
|
IC O12 P O11 C1 1.5667 104.77 74.19 120.92 1.4311
|
|
IC P O11 C1 C2 1.5790 120.92 -130.06 110.78 1.5478
|
|
IC C2 O11 *C1 HA 1.5478 110.78 -120.11 109.49 1.1119
|
|
IC HA O11 *C1 HB 1.1119 109.49 -119.44 112.98 1.1188
|
|
IC O11 C1 C2 O21 1.4311 110.78 170.72 106.82 1.4423
|
|
IC O21 C1 *C2 C3 1.4423 106.82 -120.90 110.73 1.5605 !defines S chirality
|
|
IC C3 C1 *C2 HS 1.5605 110.73 -118.02 107.55 1.1160 !defines S chirality
|
|
IC C1 C2 O21 C21 1.5478 106.82 152.06 115.88 1.3149
|
|
IC C2 O21 C21 C22 1.4423 115.88 174.71 108.37 1.5300
|
|
IC C22 O21 *C21 O22 1.5300 108.37 179.81 126.94 1.2175
|
|
IC O21 C21 C22 C23 1.3149 108.37 -178.59 112.34 1.5450
|
|
IC C23 C21 *C22 H2R 1.5450 112.34 -121.58 107.75 1.1090
|
|
IC H2R C21 *C22 H2S 1.1090 107.75 -117.05 107.65 1.1093
|
|
IC C1 C2 C3 O31 1.5478 110.73 171.60 113.11 1.4470
|
|
IC O31 C2 *C3 HX 1.4470 113.11 126.56 109.07 1.1156
|
|
IC HX C2 *C3 HY 1.1156 109.07 114.23 106.54 1.1130
|
|
IC C2 C3 O31 C31 1.5605 113.11 86.70 115.13 1.3282
|
|
IC C3 O31 C31 C32 1.4470 115.13 -175.02 108.29 1.5304
|
|
IC C32 O31 *C31 O32 1.5304 108.29 -179.30 126.46 1.2152
|
|
IC O31 C31 C32 C33 1.3282 108.29 178.67 112.57 1.5449
|
|
IC C33 C31 *C32 H2X 1.5449 112.57 -120.87 107.35 1.1099
|
|
IC H2X C31 *C32 H2Y 1.1099 107.35 -117.25 107.83 1.1084
|
|
IC C21 C22 C23 C24 1.5300 112.34 179.69 112.29 1.5338
|
|
IC C24 C22 *C23 H3R 1.5338 112.29 -121.16 109.58 1.1143
|
|
IC H3R C22 *C23 H3S 1.1143 109.58 -117.64 109.55 1.1144
|
|
IC C22 C23 C24 C25 1.5450 112.29 179.90 112.52 1.5347
|
|
IC C25 C23 *C24 H4R 1.5347 112.52 -121.27 109.11 1.1133
|
|
IC H4R C23 *C24 H4S 1.1133 109.11 -117.44 109.11 1.1133
|
|
IC C23 C24 C25 C26 1.5338 112.52 179.93 112.62 1.5345
|
|
IC C26 C24 *C25 H5R 1.5345 112.62 -121.39 109.04 1.1132
|
|
IC H5R C24 *C25 H5S 1.1132 109.04 -117.27 109.05 1.1133
|
|
IC C24 C25 C26 C27 1.5347 112.62 -179.86 112.65 1.5355
|
|
IC C27 C25 *C26 H6R 1.5355 112.65 -121.31 109.06 1.1132
|
|
IC H6R C25 *C26 H6S 1.1132 109.06 -117.35 109.04 1.1131
|
|
IC C25 C26 C27 C28 1.5345 112.65 179.79 112.33 1.5397
|
|
IC C28 C26 *C27 H7R 1.5397 112.33 -121.64 108.44 1.1137
|
|
IC H7R C26 *C27 H7S 1.1137 108.44 -116.96 108.77 1.1140
|
|
IC C26 C27 C28 C29 1.5355 112.33 -177.65 111.53 1.5098
|
|
IC C29 C27 *C28 H8R 1.5098 111.53 -123.76 107.67 1.1128
|
|
IC H8R C27 *C28 H8S 1.1128 107.67 -115.16 108.45 1.1128
|
|
IC C27 C28 C29 C210 1.5397 111.53 -118.93 126.95 1.3468
|
|
IC C210 C28 *C29 H91 1.3468 126.95 178.64 114.42 1.1012
|
|
IC C28 C29 C210 C211 1.5098 126.95 -1.06 126.70 1.5093
|
|
IC C211 C29 *C210 H101 1.5093 126.70 179.97 118.62 1.1011
|
|
IC C29 C210 C211 C212 1.3468 126.70 96.43 111.97 1.5393
|
|
IC C212 C210 *C211 H11R 1.5393 111.97 -121.33 111.63 1.1129
|
|
IC H11R C210 *C211 H11S 1.1129 111.63 -117.66 109.97 1.1125
|
|
IC C210 C211 C212 C213 1.5093 111.97 -179.20 112.31 1.5355
|
|
IC C213 C211 *C212 H12R 1.5355 112.31 -121.28 109.77 1.1133
|
|
IC H12R C211 *C212 H12S 1.1133 109.77 -118.03 109.44 1.1145
|
|
IC C211 C212 C213 C214 1.5393 112.31 -179.38 112.67 1.5346
|
|
IC C214 C212 *C213 H13R 1.5346 112.67 -121.30 109.02 1.1133
|
|
IC H13R C212 *C213 H13S 1.1133 109.02 -117.38 109.09 1.1129
|
|
IC C212 C213 C214 C215 1.5355 112.67 179.76 112.66 1.5349
|
|
IC C215 C213 *C214 H14R 1.5349 112.66 -121.34 109.11 1.1131
|
|
IC H14R C213 *C214 H14S 1.1131 109.11 -117.34 109.05 1.1134
|
|
IC C213 C214 C215 C216 1.5346 112.66 -179.43 112.59 1.5348
|
|
IC C216 C214 *C215 H15R 1.5348 112.59 -121.30 109.06 1.1133
|
|
IC H15R C214 *C215 H15S 1.1133 109.06 -117.41 109.12 1.1130
|
|
IC C214 C215 C216 C217 1.5349 112.59 -179.92 112.76 1.5340
|
|
IC C217 C215 *C216 H16R 1.5340 112.76 -121.38 109.12 1.1131
|
|
IC H16R C215 *C216 H16S 1.1131 109.12 -117.32 109.09 1.1134
|
|
IC C215 C216 C217 C218 1.5348 112.76 -179.79 113.22 1.5309
|
|
IC C218 C216 *C217 H17R 1.5309 113.22 -121.60 108.73 1.1142
|
|
IC H17R C216 *C217 H17S 1.1142 108.73 -116.70 108.81 1.1140
|
|
IC C216 C217 C218 H18R 1.5340 113.22 -59.81 110.41 1.1115
|
|
IC H18R C217 *C218 H18S 1.1115 110.41 119.81 110.47 1.1113
|
|
IC H18R C217 *C218 H18T 1.1115 110.41 -120.04 110.64 1.1111
|
|
IC C31 C32 C33 C34 1.5304 112.57 -179.65 112.12 1.5339
|
|
IC C34 C32 *C33 H3X 1.5339 112.12 -121.49 109.73 1.1140
|
|
IC H3X C32 *C33 H3Y 1.1140 109.73 -117.57 109.29 1.1149
|
|
IC C32 C33 C34 C35 1.5449 112.12 179.11 112.65 1.5346
|
|
IC C35 C33 *C34 H4X 1.5346 112.65 -121.15 108.95 1.1134
|
|
IC H4X C33 *C34 H4Y 1.1134 108.95 -117.42 109.10 1.1130
|
|
IC C33 C34 C35 C36 1.5339 112.65 179.84 112.55 1.5345
|
|
IC C36 C34 *C35 H5X 1.5345 112.55 -121.46 109.09 1.1132
|
|
IC H5X C34 *C35 H5Y 1.1132 109.09 -117.21 108.95 1.1134
|
|
IC C34 C35 C36 C37 1.5346 112.55 179.40 112.70 1.5345
|
|
IC C37 C35 *C36 H6X 1.5345 112.70 -121.28 108.98 1.1132
|
|
IC H6X C35 *C36 H6Y 1.1132 108.98 -117.31 109.01 1.1131
|
|
IC C35 C36 C37 C38 1.5345 112.70 179.82 112.55 1.5346
|
|
IC C38 C36 *C37 H7X 1.5346 112.55 -121.38 109.08 1.1132
|
|
IC H7X C36 *C37 H7Y 1.1132 109.08 -117.30 109.01 1.1133
|
|
IC C36 C37 C38 C39 1.5345 112.55 179.54 112.66 1.5345
|
|
IC C39 C37 *C38 H8X 1.5345 112.66 -121.30 109.03 1.1132
|
|
IC H8X C37 *C38 H8Y 1.1132 109.03 -117.33 109.03 1.1132
|
|
IC C37 C38 C39 C310 1.5346 112.66 179.81 112.56 1.5345
|
|
IC C310 C38 *C39 H9X 1.5345 112.56 -121.34 109.08 1.1132
|
|
IC H9X C38 *C39 H9Y 1.1132 109.08 -117.34 109.04 1.1133
|
|
IC C38 C39 C310 C311 1.5345 112.56 179.67 112.65 1.5345
|
|
IC C311 C39 *C310 H10X 1.5345 112.65 -121.31 109.06 1.1132
|
|
IC H10X C39 *C310 H10Y 1.1132 109.06 -117.34 109.05 1.1132
|
|
IC C39 C310 C311 C312 1.5345 112.65 179.83 112.56 1.5345
|
|
IC C312 C310 *C311 H11X 1.5345 112.56 -121.33 109.09 1.1132
|
|
IC H11X C310 *C311 H11Y 1.1132 109.09 -117.36 109.07 1.1132
|
|
IC C310 C311 C312 C313 1.5345 112.56 179.76 112.66 1.5345
|
|
IC C313 C311 *C312 H12X 1.5345 112.66 -121.31 109.07 1.1132
|
|
IC H12X C311 *C312 H12Y 1.1132 109.07 -117.35 109.06 1.1132
|
|
IC C311 C312 C313 C314 1.5345 112.66 179.88 112.58 1.5347
|
|
IC C314 C312 *C313 H13X 1.5347 112.58 -121.32 109.09 1.1132
|
|
IC H13X C312 *C313 H13Y 1.1132 109.09 -117.37 109.07 1.1132
|
|
IC C312 C313 C314 C315 1.5345 112.58 179.85 112.70 1.5339
|
|
IC C315 C313 *C314 H14X 1.5339 112.70 -121.32 109.10 1.1132
|
|
IC H14X C313 *C314 H14Y 1.1132 109.10 -117.34 109.09 1.1132
|
|
IC C313 C314 C315 C316 1.5347 112.70 179.95 113.30 1.5309
|
|
IC C316 C314 *C315 H15X 1.5309 113.30 -121.68 108.74 1.1141
|
|
IC H15X C314 *C315 H15Y 1.1141 108.74 -116.64 108.74 1.1141
|
|
IC C314 C315 C316 H16X 1.5339 113.30 -59.96 110.44 1.1113
|
|
IC H16X C315 *C316 H16Y 1.1113 110.44 119.85 110.44 1.1113
|
|
IC H16X C315 *C316 H16Z 1.1113 110.44 -120.07 110.60 1.1112
|
|
|
|
RESI POPG -1.00 ! 3-palmitoyl-2-oleoyl-D-glycero-1-Phosphatidylglycerol
|
|
!
|
|
! Palmitoyl - CH2
|
|
! |
|
|
! Oleoyl- CH
|
|
! |
|
|
! CH2 - PO4 - CH2 - CH(OH) - CH2OH
|
|
!
|
|
! Polar Head and glycerol backbone
|
|
GROUP !
|
|
ATOM C13 CTL2 0.05 !
|
|
ATOM H13A HAL2 0.09 ! H13A
|
|
ATOM H13B HAL2 0.09 ! |
|
|
ATOM OC3 OHL -0.65 ! |
|
|
ATOM HO3 HOL 0.42 ! H13B--C13---OC3--HO3
|
|
GROUP ! |
|
|
ATOM C12 CTL1 0.14 ! |
|
|
ATOM H12A HAL1 0.09 ! |
|
|
ATOM OC2 OHL -0.65 ! H12A--C12---OC2--HO2
|
|
ATOM HO2 HOL 0.42 ! |
|
|
GROUP ! | alpha5
|
|
ATOM C11 CTL2 -0.08 ! |
|
|
ATOM H11A HAL2 0.09 ! H11A--C11---H11B
|
|
ATOM H11B HAL2 0.09 ! | alpha4
|
|
ATOM P PL 1.50 ! (-) O13 O12
|
|
ATOM O13 O2L -0.78 ! \ / alpha3
|
|
ATOM O14 O2L -0.78 ! P (+)
|
|
ATOM O12 OSLP -0.57 ! / \ alpha2
|
|
ATOM O11 OSLP -0.57 ! (-) O14 O11
|
|
ATOM C1 CTL2 -0.08 ! | alpha1
|
|
ATOM HA HAL2 0.09 ! HA---C1---HB
|
|
ATOM HB HAL2 0.09 ! | theta1
|
|
GROUP ! |
|
|
ATOM C2 CTL1 0.17 ! HS---C2--------------
|
|
ATOM HS HAL1 0.09 ! | beta1 |
|
|
ATOM O21 OSL -0.49 ! O22 O21 theta3
|
|
ATOM C21 CL 0.90 ! \\ / beta2 |
|
|
ATOM O22 OBL -0.63 ! C21 |
|
|
ATOM C22 CTL2 -0.22 ! | beta3 |
|
|
ATOM H2R HAL2 0.09 ! H2R---C22---H2S |
|
|
ATOM H2S HAL2 0.09 ! | |
|
|
GROUP ! | beta4 |
|
|
ATOM C3 CTL2 0.08 ! | |
|
|
ATOM HX HAL2 0.09 ! | HX---C3---HY
|
|
ATOM HY HAL2 0.09 ! | | gamma1
|
|
ATOM O31 OSL -0.49 ! | O32 O31
|
|
ATOM C31 CL 0.90 ! | \\ / gamma2
|
|
ATOM O32 OBL -0.63 ! | C31
|
|
ATOM C32 CTL2 -0.22 ! | | gamma3
|
|
ATOM H2X HAL2 0.09 ! | H2X---C32---H2Y
|
|
ATOM H2Y HAL2 0.09 ! | |
|
|
GROUP ! | | gamma4
|
|
ATOM C23 CTL2 -0.18 ! | |
|
|
ATOM H3R HAL2 0.09 ! H3R ---C23---H3S |
|
|
ATOM H3S HAL2 0.09 ! | |
|
|
GROUP ! | |
|
|
ATOM C24 CTL2 -0.18 ! | |
|
|
ATOM H4R HAL2 0.09 ! H4R ---C24---H4S |
|
|
ATOM H4S HAL2 0.09 ! | |
|
|
GROUP ! | |
|
|
ATOM C25 CTL2 -0.18 ! | |
|
|
ATOM H5R HAL2 0.09 ! H5R ---C25---H5S |
|
|
ATOM H5S HAL2 0.09 ! | |
|
|
GROUP ! | |
|
|
ATOM C26 CTL2 -0.18 ! | |
|
|
ATOM H6R HAL2 0.09 ! H6R ---C26---H6S |
|
|
ATOM H6S HAL2 0.09 ! | |
|
|
GROUP ! | |
|
|
ATOM C27 CTL2 -0.18 ! | |
|
|
ATOM H7R HAL2 0.09 ! H7R ---C27---H7S |
|
|
ATOM H7S HAL2 0.09 ! | |
|
|
GROUP ! | |
|
|
ATOM C28 CTL2 -0.18 ! | |
|
|
ATOM H8R HAL2 0.09 ! H8R ---C28---H8S |
|
|
ATOM H8S HAL2 0.09 ! | |
|
|
GROUP ! | |
|
|
ATOM C29 CEL1 -0.15 ! | |
|
|
ATOM H91 HEL1 0.15 ! H91 ---C29 |
|
|
GROUP ! || (CIS) |
|
|
ATOM C210 CEL1 -0.15 ! || |
|
|
ATOM H101 HEL1 0.15 ! H101---C210 |
|
|
GROUP ! | |
|
|
ATOM C211 CTL2 -0.18 ! | |
|
|
ATOM H11R HAL2 0.09 ! H11R---C211--H11S |
|
|
ATOM H11S HAL2 0.09 ! | |
|
|
GROUP ! | |
|
|
ATOM C212 CTL2 -0.18 ! | |
|
|
ATOM H12R HAL2 0.09 ! H12R---C212--H12S |
|
|
ATOM H12S HAL2 0.09 ! | |
|
|
GROUP ! | |
|
|
ATOM C213 CTL2 -0.18 ! | |
|
|
ATOM H13R HAL2 0.09 ! H13R---C213--H13S |
|
|
ATOM H13S HAL2 0.09 ! | |
|
|
GROUP ! | |
|
|
ATOM C214 CTL2 -0.18 ! | |
|
|
ATOM H14R HAL2 0.09 ! H14R---C214--H14S |
|
|
ATOM H14S HAL2 0.09 ! | |
|
|
GROUP ! | |
|
|
ATOM C215 CTL2 -0.18 ! | |
|
|
ATOM H15R HAL2 0.09 ! H15R---C215--H15S |
|
|
ATOM H15S HAL2 0.09 ! | |
|
|
GROUP ! | |
|
|
ATOM C216 CTL2 -0.18 ! | |
|
|
ATOM H16R HAL2 0.09 ! H16R---C216--H16S |
|
|
ATOM H16S HAL2 0.09 ! | |
|
|
GROUP ! | |
|
|
ATOM C217 CTL2 -0.18 ! | |
|
|
ATOM H17R HAL2 0.09 ! H17R---C217--H17S |
|
|
ATOM H17S HAL2 0.09 ! | |
|
|
GROUP ! | |
|
|
ATOM C218 CTL3 -0.27 ! | |
|
|
ATOM H18R HAL3 0.09 ! H18R---C218--H18S |
|
|
ATOM H18S HAL3 0.09 ! | |
|
|
ATOM H18T HAL3 0.09 ! H18T |
|
|
GROUP ! |
|
|
ATOM C33 CTL2 -0.18 ! |
|
|
ATOM H3X HAL2 0.09 ! H3X ---C33---H3Y
|
|
ATOM H3Y HAL2 0.09 ! |
|
|
GROUP ! |
|
|
ATOM C34 CTL2 -0.18 ! |
|
|
ATOM H4X HAL2 0.09 ! H4X ---C34---H4Y
|
|
ATOM H4Y HAL2 0.09 ! |
|
|
GROUP ! |
|
|
ATOM C35 CTL2 -0.18 ! |
|
|
ATOM H5X HAL2 0.09 ! H5X ---C35---H5Y
|
|
ATOM H5Y HAL2 0.09 ! |
|
|
GROUP ! |
|
|
ATOM C36 CTL2 -0.18 ! |
|
|
ATOM H6X HAL2 0.09 ! H6X ---C36---H6Y
|
|
ATOM H6Y HAL2 0.09 ! |
|
|
GROUP ! |
|
|
ATOM C37 CTL2 -0.18 ! |
|
|
ATOM H7X HAL2 0.09 ! H7X ---C37---H7Y
|
|
ATOM H7Y HAL2 0.09 ! |
|
|
GROUP ! |
|
|
ATOM C38 CTL2 -0.18 ! |
|
|
ATOM H8X HAL2 0.09 ! H8X ---C38---H8Y
|
|
ATOM H8Y HAL2 0.09 ! |
|
|
GROUP ! |
|
|
ATOM C39 CTL2 -0.18 ! |
|
|
ATOM H9X HAL2 0.09 ! H9X ---C39---H9Y
|
|
ATOM H9Y HAL2 0.09 ! |
|
|
GROUP ! |
|
|
ATOM C310 CTL2 -0.18 ! |
|
|
ATOM H10X HAL2 0.09 ! H10X---C310--H10Y
|
|
ATOM H10Y HAL2 0.09 ! |
|
|
GROUP ! |
|
|
ATOM C311 CTL2 -0.18 ! |
|
|
ATOM H11X HAL2 0.09 ! H11X---C311--H11Y
|
|
ATOM H11Y HAL2 0.09 ! |
|
|
GROUP ! |
|
|
ATOM C312 CTL2 -0.18 ! |
|
|
ATOM H12X HAL2 0.09 ! H12X---C312--H12Y
|
|
ATOM H12Y HAL2 0.09 ! |
|
|
GROUP ! |
|
|
ATOM C313 CTL2 -0.18 ! |
|
|
ATOM H13X HAL2 0.09 ! H13X---C313--H13Y
|
|
ATOM H13Y HAL2 0.09 ! |
|
|
GROUP ! |
|
|
ATOM C314 CTL2 -0.18 ! |
|
|
ATOM H14X HAL2 0.09 ! H14X---C314--H14Y
|
|
ATOM H14Y HAL2 0.09 ! |
|
|
GROUP ! |
|
|
ATOM C315 CTL2 -0.18 ! |
|
|
ATOM H15X HAL2 0.09 ! H15X---C315--H15Y
|
|
ATOM H15Y HAL2 0.09 ! |
|
|
GROUP ! |
|
|
ATOM C316 CTL3 -0.27 ! |
|
|
ATOM H16X HAL3 0.09 ! H16X---C316--H16Y
|
|
ATOM H16Y HAL3 0.09 ! |
|
|
ATOM H16Z HAL3 0.09 ! H16Z
|
|
|
|
! Polar Head
|
|
BOND HO3 OC3 OC3 C13 C13 H13A C13 H13B C13 C12
|
|
BOND HO2 OC2 OC2 C12 C12 H12A C12 C11
|
|
BOND C11 H11A C11 H11B C11 O12 O11 C1
|
|
BOND O12 P P O11 P O13 P O14
|
|
! Glycerol Backbone
|
|
BOND C1 HA C1 HB C1 C2
|
|
BOND C2 HS C2 C3 C2 O21
|
|
BOND C3 HX C3 HY C3 O31
|
|
! Chain from C2
|
|
BOND O21 C21
|
|
BOND C21 C22
|
|
DOUBLE C21 O22
|
|
BOND C22 H2R C22 H2S C22 C23
|
|
BOND C23 H3R C23 H3S C23 C24
|
|
BOND C24 H4R C24 H4S C24 C25
|
|
BOND C25 H5R C25 H5S C25 C26
|
|
BOND C26 H6R C26 H6S C26 C27
|
|
BOND C27 H7R C27 H7S C27 C28
|
|
BOND C28 H8R C28 H8S C28 C29
|
|
BOND C29 H91
|
|
DOUBLE C29 C210
|
|
BOND C210 H101 C210 C211
|
|
BOND C211 H11R C211 H11S C211 C212
|
|
BOND C212 H12R C212 H12S C212 C213
|
|
BOND C213 H13R C213 H13S C213 C214
|
|
BOND C214 H14R C214 H14S C214 C215
|
|
BOND C215 H15R C215 H15S C215 C216
|
|
BOND C216 H16R C216 H16S C216 C217
|
|
BOND C217 H17R C217 H17S C217 C218
|
|
BOND C218 H18R C218 H18S C218 H18T
|
|
! Chain From C3
|
|
BOND O31 C31
|
|
BOND C31 C32
|
|
DOUBLE C31 O32
|
|
BOND C32 H2X C32 H2Y C32 C33
|
|
BOND C33 H3X C33 H3Y C33 C34
|
|
BOND C34 H4X C34 H4Y C34 C35
|
|
BOND C35 H5X C35 H5Y C35 C36
|
|
BOND C36 H6X C36 H6Y C36 C37
|
|
BOND C37 H7X C37 H7Y C37 C38
|
|
BOND C38 H8X C38 H8Y C38 C39
|
|
BOND C39 H9X C39 H9Y C39 C310
|
|
BOND C310 H10X C310 H10Y C310 C311
|
|
BOND C311 H11X C311 H11Y C311 C312
|
|
BOND C312 H12X C312 H12Y C312 C313
|
|
BOND C313 H13X C313 H13Y C313 C314
|
|
BOND C314 H14X C314 H14Y C314 C315
|
|
BOND C315 H15X C315 H15Y C315 C316
|
|
BOND C316 H16X C316 H16Y C316 H16Z
|
|
|
|
IMPR C21 O21 C22 O22 C31 O31 C32 O32
|
|
|
|
!IC table from IC generate, minimized geometry
|
|
IC C13 C12 C11 O12 1.5527 112.85 -172.43 115.75 1.4326
|
|
IC OC3 C13 C12 C11 1.4270 111.28 66.71 112.85 1.5633
|
|
IC C11 C13 *C12 OC2 1.5633 112.85 123.90 110.15 1.4283
|
|
IC OC2 C13 *C12 H12A 1.4283 110.15 117.28 107.28 1.1148
|
|
IC OC3 C12 *C13 H13A 1.4270 111.28 119.84 108.43 1.1124
|
|
IC OC3 C12 *C13 H13B 1.4270 111.28 -121.62 109.64 1.1108
|
|
IC C12 C13 OC3 HO3 1.5527 111.28 31.95 102.00 0.9699
|
|
IC C13 C12 OC2 HO2 1.5527 110.15 -171.78 103.00 0.9822
|
|
IC O12 C12 *C11 H11A 1.4326 115.75 -123.85 108.44 1.1130
|
|
IC H11A C12 *C11 H11B 1.1130 108.44 -115.56 107.30 1.1122
|
|
IC C12 C11 O12 P 1.5633 115.75 -47.69 121.24 1.5793
|
|
IC C11 O12 P O11 1.4326 121.24 -163.05 101.81 1.5842
|
|
IC O11 O12 *P O13 1.5842 101.81 115.87 108.46 1.4772
|
|
IC O11 O12 *P O14 1.5842 101.81 -115.89 106.55 1.4794
|
|
IC O12 P O11 C1 1.5793 101.81 52.06 120.97 1.4307
|
|
IC P O11 C1 C2 1.5842 120.97 -123.35 111.16 1.5486
|
|
IC C2 O11 *C1 HA 1.5486 111.16 -119.56 109.11 1.1121
|
|
IC HA O11 *C1 HB 1.1121 109.11 -119.08 113.21 1.1182
|
|
IC O11 C1 C2 O21 1.4307 111.16 174.21 106.66 1.4420
|
|
IC O21 C1 *C2 C3 1.4420 106.66 -120.98 111.16 1.5605 !defines S chirality
|
|
IC C3 C1 *C2 HS 1.5605 111.16 -118.20 107.43 1.1163 !defines S chirality
|
|
IC C1 C2 O21 C21 1.5486 106.66 151.72 115.89 1.3162
|
|
IC C2 O21 C21 C22 1.4420 115.89 174.64 108.39 1.5300
|
|
IC C22 O21 *C21 O22 1.5300 108.39 179.62 126.87 1.2174
|
|
IC O21 C21 C22 C23 1.3162 108.39 -178.91 112.40 1.5451
|
|
IC C23 C21 *C22 H2R 1.5451 112.40 -121.55 107.75 1.1090
|
|
IC H2R C21 *C22 H2S 1.1090 107.75 -117.07 107.65 1.1094
|
|
IC C1 C2 C3 O31 1.5486 111.16 173.26 113.08 1.4465
|
|
IC O31 C2 *C3 HX 1.4465 113.08 126.36 109.19 1.1155
|
|
IC HX C2 *C3 HY 1.1155 109.19 114.42 106.70 1.1130
|
|
IC C2 C3 O31 C31 1.5605 113.08 85.33 114.98 1.3287
|
|
IC C3 O31 C31 C32 1.4465 114.98 -175.76 108.36 1.5299
|
|
IC C32 O31 *C31 O32 1.5299 108.36 -179.46 126.35 1.2156
|
|
IC O31 C31 C32 C33 1.3287 108.36 179.34 112.58 1.5448
|
|
IC C33 C31 *C32 H2X 1.5448 112.58 -120.90 107.34 1.1099
|
|
IC H2X C31 *C32 H2Y 1.1099 107.34 -117.24 107.84 1.1085
|
|
IC C21 C22 C23 C24 1.5300 112.40 179.84 112.28 1.5340
|
|
IC C24 C22 *C23 H3R 1.5340 112.28 -121.15 109.56 1.1144
|
|
IC H3R C22 *C23 H3S 1.1144 109.56 -117.66 109.59 1.1144
|
|
IC C22 C23 C24 C25 1.5451 112.28 -179.93 112.52 1.5348
|
|
IC C25 C23 *C24 H4R 1.5348 112.52 -121.28 109.14 1.1133
|
|
IC H4R C23 *C24 H4S 1.1133 109.14 -117.44 109.11 1.1133
|
|
IC C23 C24 C25 C26 1.5340 112.52 179.89 112.69 1.5347
|
|
IC C26 C24 *C25 H5R 1.5347 112.69 -121.36 109.01 1.1132
|
|
IC H5R C24 *C25 H5S 1.1132 109.01 -117.25 109.07 1.1133
|
|
IC C24 C25 C26 C27 1.5348 112.69 -179.62 112.61 1.5356
|
|
IC C27 C25 *C26 H6R 1.5356 112.61 -121.31 109.08 1.1132
|
|
IC H6R C25 *C26 H6S 1.1132 109.08 -117.38 109.05 1.1131
|
|
IC C25 C26 C27 C28 1.5347 112.61 179.89 112.39 1.5398
|
|
IC C28 C26 *C27 H7R 1.5398 112.39 -121.64 108.41 1.1137
|
|
IC H7R C26 *C27 H7S 1.1137 108.41 -116.93 108.78 1.1140
|
|
IC C26 C27 C28 C29 1.5356 112.39 -177.47 111.53 1.5098
|
|
IC C29 C27 *C28 H8R 1.5098 111.53 -123.70 107.68 1.1128
|
|
IC H8R C27 *C28 H8S 1.1128 107.68 -115.21 108.48 1.1128
|
|
IC C27 C28 C29 C210 1.5398 111.53 -118.23 126.87 1.3467
|
|
IC C210 C28 *C29 H91 1.3467 126.87 178.64 114.46 1.1012
|
|
IC C28 C29 C210 C211 1.5098 126.87 -1.03 126.59 1.5093
|
|
IC C211 C29 *C210 H101 1.5093 126.59 179.83 118.67 1.1011
|
|
IC C29 C210 C211 C212 1.3467 126.59 93.85 111.91 1.5393
|
|
IC C212 C210 *C211 H11R 1.5393 111.91 -121.29 111.52 1.1130
|
|
IC H11R C210 *C211 H11S 1.1130 111.52 -117.67 110.00 1.1125
|
|
IC C210 C211 C212 C213 1.5093 111.91 -179.44 112.42 1.5355
|
|
IC C213 C211 *C212 H12R 1.5355 112.42 -121.31 109.78 1.1133
|
|
IC H12R C211 *C212 H12S 1.1133 109.78 -117.99 109.39 1.1145
|
|
IC C211 C212 C213 C214 1.5393 112.42 -179.85 112.61 1.5347
|
|
IC C214 C212 *C213 H13R 1.5347 112.61 -121.24 109.06 1.1133
|
|
IC H13R C212 *C213 H13S 1.1133 109.06 -117.42 109.11 1.1129
|
|
IC C212 C213 C214 C215 1.5355 112.61 179.58 112.66 1.5348
|
|
IC C215 C213 *C214 H14R 1.5348 112.66 -121.34 109.11 1.1131
|
|
IC H14R C213 *C214 H14S 1.1131 109.11 -117.35 109.06 1.1134
|
|
IC C213 C214 C215 C216 1.5347 112.66 -179.86 112.61 1.5349
|
|
IC C216 C214 *C215 H15R 1.5349 112.61 -121.26 109.07 1.1133
|
|
IC H15R C214 *C215 H15S 1.1133 109.07 -117.41 109.12 1.1130
|
|
IC C214 C215 C216 C217 1.5348 112.61 179.90 112.71 1.5340
|
|
IC C217 C215 *C216 H16R 1.5340 112.71 -121.38 109.14 1.1131
|
|
IC H16R C215 *C216 H16S 1.1131 109.14 -117.33 109.09 1.1134
|
|
IC C215 C216 C217 C218 1.5349 112.71 180.00 113.31 1.5310
|
|
IC C218 C216 *C217 H17R 1.5310 113.31 -121.61 108.71 1.1142
|
|
IC H17R C216 *C217 H17S 1.1142 108.71 -116.68 108.78 1.1140
|
|
IC C216 C217 C218 H18R 1.5340 113.31 -59.87 110.43 1.1115
|
|
IC H18R C217 *C218 H18S 1.1115 110.43 119.84 110.48 1.1112
|
|
IC H18R C217 *C218 H18T 1.1115 110.43 -120.02 110.62 1.1112
|
|
IC C31 C32 C33 C34 1.5299 112.58 -179.46 112.10 1.5339
|
|
IC C34 C32 *C33 H3X 1.5339 112.10 -121.48 109.72 1.1140
|
|
IC H3X C32 *C33 H3Y 1.1140 109.72 -117.58 109.31 1.1149
|
|
IC C32 C33 C34 C35 1.5448 112.10 179.21 112.66 1.5346
|
|
IC C35 C33 *C34 H4X 1.5346 112.66 -121.16 108.94 1.1134
|
|
IC H4X C33 *C34 H4Y 1.1134 108.94 -117.41 109.10 1.1130
|
|
IC C33 C34 C35 C36 1.5339 112.66 -179.91 112.56 1.5346
|
|
IC C36 C34 *C35 H5X 1.5346 112.56 -121.46 109.07 1.1132
|
|
IC H5X C34 *C35 H5Y 1.1132 109.07 -117.21 108.96 1.1134
|
|
IC C34 C35 C36 C37 1.5346 112.56 179.56 112.70 1.5346
|
|
IC C37 C35 *C36 H6X 1.5346 112.70 -121.29 108.98 1.1132
|
|
IC H6X C35 *C36 H6Y 1.1132 108.98 -117.32 109.02 1.1131
|
|
IC C35 C36 C37 C38 1.5346 112.70 179.89 112.56 1.5347
|
|
IC C38 C36 *C37 H7X 1.5347 112.56 -121.38 109.07 1.1132
|
|
IC H7X C36 *C37 H7Y 1.1132 109.07 -117.30 109.01 1.1133
|
|
IC C36 C37 C38 C39 1.5346 112.56 179.63 112.69 1.5346
|
|
IC C39 C37 *C38 H8X 1.5346 112.69 -121.30 109.02 1.1132
|
|
IC H8X C37 *C38 H8Y 1.1132 109.02 -117.33 109.03 1.1132
|
|
IC C37 C38 C39 C310 1.5347 112.69 179.94 112.58 1.5346
|
|
IC C310 C38 *C39 H9X 1.5346 112.58 -121.36 109.09 1.1132
|
|
IC H9X C38 *C39 H9Y 1.1132 109.09 -117.34 109.04 1.1132
|
|
IC C38 C39 C310 C311 1.5346 112.58 179.62 112.67 1.5346
|
|
IC C311 C39 *C310 H10X 1.5346 112.67 -121.29 109.04 1.1132
|
|
IC H10X C39 *C310 H10Y 1.1132 109.04 -117.34 109.06 1.1132
|
|
IC C39 C310 C311 C312 1.5346 112.67 -179.93 112.59 1.5346
|
|
IC C312 C310 *C311 H11X 1.5346 112.59 -121.36 109.10 1.1132
|
|
IC H11X C310 *C311 H11Y 1.1132 109.10 -117.36 109.05 1.1132
|
|
IC C310 C311 C312 C313 1.5346 112.59 179.64 112.65 1.5346
|
|
IC C313 C311 *C312 H12X 1.5346 112.65 -121.28 109.06 1.1132
|
|
IC H12X C311 *C312 H12Y 1.1132 109.06 -117.36 109.08 1.1132
|
|
IC C311 C312 C313 C314 1.5346 112.65 -179.95 112.60 1.5348
|
|
IC C314 C312 *C313 H13X 1.5348 112.60 -121.34 109.09 1.1132
|
|
IC H13X C312 *C313 H13Y 1.1132 109.09 -117.37 109.06 1.1132
|
|
IC C312 C313 C314 C315 1.5346 112.60 179.75 112.70 1.5339
|
|
IC C315 C313 *C314 H14X 1.5339 112.70 -121.31 109.09 1.1132
|
|
IC H14X C313 *C314 H14Y 1.1132 109.09 -117.35 109.10 1.1132
|
|
IC C313 C314 C315 C316 1.5348 112.70 179.98 113.30 1.5309
|
|
IC C316 C314 *C315 H15X 1.5309 113.30 -121.68 108.75 1.1141
|
|
IC H15X C314 *C315 H15Y 1.1141 108.75 -116.64 108.73 1.1141
|
|
IC C314 C315 C316 H16X 1.5339 113.30 -59.99 110.44 1.1113
|
|
IC H16X C315 *C316 H16Y 1.1113 110.44 119.85 110.44 1.1113
|
|
IC H16X C315 *C316 H16Z 1.1113 110.44 -120.07 110.60 1.1112
|
|
|
|
RESI SAPC 0.00 ! 3-stearoyl-2-arachidonyl-D-glycero-1-phosphatidylcholine
|
|
!
|
|
! Stearoyl - CH2
|
|
! |
|
|
! Arachidonyl - CH
|
|
! | (-) (+)
|
|
! CH2 - PO4 - CH2 - CH2 - N-(CH3)3
|
|
! Polar Head and glycerol backbone
|
|
!
|
|
GROUP ! H15B
|
|
ATOM N NTL -0.60 ! |
|
|
ATOM C12 CTL2 -0.10 ! H15A-C15-H15C
|
|
ATOM H12A HL 0.25 ! |
|
|
ATOM H12B HL 0.25 ! H13B | H14A
|
|
ATOM C13 CTL5 -0.35 ! | | |
|
|
ATOM H13A HL 0.25 ! H13A-C13----N----C14-H14B (+)
|
|
ATOM H13B HL 0.25 ! | | |
|
|
ATOM H13C HL 0.25 ! H13C | H14C
|
|
ATOM C14 CTL5 -0.35 ! |
|
|
ATOM H14A HL 0.25 ! |
|
|
ATOM H14B HL 0.25 ! | alpha6
|
|
ATOM H14C HL 0.25 ! |
|
|
ATOM C15 CTL5 -0.35 ! |
|
|
ATOM H15A HL 0.25 ! H12A--C12---H12B
|
|
ATOM H15B HL 0.25 ! |
|
|
ATOM H15C HL 0.25 ! |
|
|
GROUP ! | alpha5
|
|
ATOM C11 CTL2 -0.08 ! |
|
|
ATOM H11A HAL2 0.09 ! H11A--C11---H11B
|
|
ATOM H11B HAL2 0.09 ! | alpha4
|
|
ATOM P PL 1.50 ! (-) O13 O12
|
|
ATOM O13 O2L -0.78 ! \ / alpha3
|
|
ATOM O14 O2L -0.78 ! P (+)
|
|
ATOM O12 OSLP -0.57 ! / \ alpha2
|
|
ATOM O11 OSLP -0.57 ! (-) O14 O11
|
|
ATOM C1 CTL2 -0.08 ! | alpha1
|
|
ATOM HA HAL2 0.09 ! HA---C1---HB
|
|
ATOM HB HAL2 0.09 ! | theta1
|
|
GROUP ! |
|
|
ATOM C2 CTL1 0.17 ! HS---C2--------------
|
|
ATOM HS HAL1 0.09 ! | beta1 |
|
|
ATOM O21 OSL -0.49 ! O22 O21 theta3
|
|
ATOM C21 CL 0.90 ! \\ / beta2 |
|
|
ATOM O22 OBL -0.63 ! C21 |
|
|
ATOM C22 CTL2 -0.22 ! | beta3 |
|
|
ATOM H2R HAL2 0.09 ! H2R---C22---H2S |
|
|
ATOM H2S HAL2 0.09 ! | |
|
|
GROUP ! | beta4 |
|
|
ATOM C3 CTL2 0.08 ! | |
|
|
ATOM HX HAL2 0.09 ! | HX---C3---HY
|
|
ATOM HY HAL2 0.09 ! | | gamma1
|
|
ATOM O31 OSL -0.49 ! | O32 O31
|
|
ATOM C31 CL 0.90 ! | \\ / gamma2
|
|
ATOM O32 OBL -0.63 ! | C31
|
|
ATOM C32 CTL2 -0.22 ! | | gamma3
|
|
ATOM H2X HAL2 0.09 ! | H2X---C32---H2Y
|
|
ATOM H2Y HAL2 0.09 ! | |
|
|
GROUP ! | | gamma4
|
|
ATOM C23 CTL2 -0.18 ! | |
|
|
ATOM H3R HAL2 0.09 ! H3R ---C23---H3S |
|
|
ATOM H3S HAL2 0.09 ! | |
|
|
GROUP ! | |
|
|
ATOM C24 CTL2 -0.18 ! | |
|
|
ATOM H4R HAL2 0.09 ! H4R ---C24---H4S |
|
|
ATOM H4S HAL2 0.09 ! | |
|
|
GROUP ! | |
|
|
ATOM C25 CEL1 -0.15 ! | |
|
|
ATOM H5R HEL1 0.15 ! H5R ---C25 |
|
|
GROUP ! |! (CIS) |
|
|
ATOM C26 CEL1 -0.15 ! |! |
|
|
ATOM H6R HEL1 0.15 ! H6R ---C26 |
|
|
GROUP ! | |
|
|
ATOM C27 CTL2 -0.18 ! | |
|
|
ATOM H7R HAL2 0.09 ! H7R ---C27---H7S |
|
|
ATOM H7S HAL2 0.09 ! | |
|
|
GROUP ! | |
|
|
ATOM C28 CEL1 -0.15 ! | |
|
|
ATOM H8R HEL1 0.15 ! H8R ---C28 |
|
|
GROUP ! |! (CIS) |
|
|
ATOM C29 CEL1 -0.15 ! |! |
|
|
ATOM H9R HEL1 0.15 ! H9R ---C29 |
|
|
GROUP ! | |
|
|
ATOM C210 CTL2 -0.18 ! | |
|
|
ATOM H10R HAL2 0.09 ! H10R---C210--H10S |
|
|
ATOM H10S HAL2 0.09 ! | |
|
|
GROUP ! | |
|
|
ATOM C211 CEL1 -0.15 ! | |
|
|
ATOM H11R HEL1 0.15 ! H11R---C211 |
|
|
GROUP ! |! (CIS) |
|
|
ATOM C212 CEL1 -0.15 ! |! |
|
|
ATOM H12R HEL1 0.15 ! H12R---C212 |
|
|
GROUP ! | |
|
|
ATOM C213 CTL2 -0.18 ! | |
|
|
ATOM H13R HAL2 0.09 ! H13R---C213--H13S |
|
|
ATOM H13S HAL2 0.09 ! | |
|
|
GROUP ! | |
|
|
ATOM C214 CEL1 -0.15 ! | |
|
|
ATOM H14R HEL1 0.15 ! H14R---C214 |
|
|
GROUP ! |! (CIS) |
|
|
ATOM C215 CEL1 -0.15 ! |! |
|
|
ATOM H15R HEL1 0.15 ! H15R---C215 |
|
|
GROUP ! | |
|
|
ATOM C216 CTL2 -0.18 ! | |
|
|
ATOM H16R HAL2 0.09 ! H16R---C216--H16S |
|
|
ATOM H16S HAL2 0.09 ! | |
|
|
GROUP ! | |
|
|
ATOM C217 CTL2 -0.18 ! | |
|
|
ATOM H17R HAL2 0.09 ! H17R---C217--H17S |
|
|
ATOM H17S HAL2 0.09 ! | |
|
|
GROUP ! | |
|
|
ATOM C218 CTL2 -0.27 ! | |
|
|
ATOM H18R HAL2 0.09 ! H18R---C218--H18S |
|
|
ATOM H18S HAL2 0.09 ! | |
|
|
GROUP ! | |
|
|
ATOM C219 CTL2 -0.18 ! | |
|
|
ATOM H19R HAL2 0.09 ! H19R---C219--H19S |
|
|
ATOM H19S HAL2 0.09 ! | |
|
|
GROUP ! | |
|
|
ATOM C220 CTL3 -0.18 ! | |
|
|
ATOM H20R HAL3 0.09 ! H20R---C220--H20S |
|
|
ATOM H20S HAL3 0.09 ! | |
|
|
ATOM H20T HAL3 0.09 ! H20T |
|
|
GROUP ! |
|
|
ATOM C33 CTL2 -0.18 ! |
|
|
ATOM H3X HAL2 0.09 ! H3X ---C33---H3Y
|
|
ATOM H3Y HAL2 0.09 ! |
|
|
GROUP ! |
|
|
ATOM C34 CTL2 -0.18 ! |
|
|
ATOM H4X HAL2 0.09 ! H4X ---C34---H4Y
|
|
ATOM H4Y HAL2 0.09 ! |
|
|
GROUP ! |
|
|
ATOM C35 CTL2 -0.18 ! |
|
|
ATOM H5X HAL2 0.09 ! H5X ---C35---H5Y
|
|
ATOM H5Y HAL2 0.09 ! |
|
|
GROUP ! |
|
|
ATOM C36 CTL2 -0.18 ! |
|
|
ATOM H6X HAL2 0.09 ! H6X ---C36---H6Y
|
|
ATOM H6Y HAL2 0.09 ! |
|
|
GROUP ! |
|
|
ATOM C37 CTL2 -0.18 ! |
|
|
ATOM H7X HAL2 0.09 ! H7X ---C37---H7Y
|
|
ATOM H7Y HAL2 0.09 ! |
|
|
GROUP ! |
|
|
ATOM C38 CTL2 -0.18 ! |
|
|
ATOM H8X HAL2 0.09 ! H8X ---C38---H8Y
|
|
ATOM H8Y HAL2 0.09 ! |
|
|
GROUP ! |
|
|
ATOM C39 CTL2 -0.18 ! |
|
|
ATOM H9X HAL2 0.09 ! H9X ---C39---H9Y
|
|
ATOM H9Y HAL2 0.09 ! |
|
|
GROUP ! |
|
|
ATOM C310 CTL2 -0.18 ! |
|
|
ATOM H10X HAL2 0.09 ! H10X---C310--H10Y
|
|
ATOM H10Y HAL2 0.09 ! |
|
|
GROUP ! |
|
|
ATOM C311 CTL2 -0.18 ! |
|
|
ATOM H11X HAL2 0.09 ! H11X---C311--H11Y
|
|
ATOM H11Y HAL2 0.09 ! |
|
|
GROUP ! |
|
|
ATOM C312 CTL2 -0.18 ! |
|
|
ATOM H12X HAL2 0.09 ! H12X---C312--H12Y
|
|
ATOM H12Y HAL2 0.09 ! |
|
|
GROUP ! |
|
|
ATOM C313 CTL2 -0.18 ! |
|
|
ATOM H13X HAL2 0.09 ! H13X---C313--H13Y
|
|
ATOM H13Y HAL2 0.09 ! |
|
|
GROUP ! |
|
|
ATOM C314 CTL2 -0.18 ! |
|
|
ATOM H14X HAL2 0.09 ! H14X---C314--H14Y
|
|
ATOM H14Y HAL2 0.09 ! |
|
|
GROUP ! |
|
|
ATOM C315 CTL2 -0.18 ! |
|
|
ATOM H15X HAL2 0.09 ! H15X---C315--H15Y
|
|
ATOM H15Y HAL2 0.09 ! |
|
|
GROUP ! |
|
|
ATOM C316 CTL2 -0.18 ! |
|
|
ATOM H16X HAL2 0.09 ! H16X---C316--H16Y
|
|
ATOM H16Y HAL2 0.09 ! |
|
|
GROUP ! |
|
|
ATOM C317 CTL2 -0.18 ! |
|
|
ATOM H17X HAL2 0.09 ! H17X---C317--H17Y
|
|
ATOM H17Y HAL2 0.09 ! |
|
|
GROUP ! |
|
|
ATOM C318 CTL3 -0.27 ! |
|
|
ATOM H18X HAL3 0.09 ! H18X---C318--H18Y
|
|
ATOM H18Y HAL3 0.09 ! |
|
|
ATOM H18Z HAL3 0.09 ! H18Z
|
|
|
|
! Polar Head
|
|
BOND N C13 N C14 N C15
|
|
BOND C13 H13A C13 H13B C13 H13C
|
|
BOND C14 H14A C14 H14B C14 H14C
|
|
BOND C15 H15A C15 H15B C15 H15C
|
|
BOND N C12
|
|
BOND C12 H12A C12 H12B C12 C11
|
|
BOND C11 H11A C11 H11B C11 O12 O11 C1
|
|
BOND O12 P P O11 P O13 P O14
|
|
! Glycerol Backbone
|
|
BOND C1 HA C1 HB C1 C2
|
|
BOND C2 HS C2 C3 C2 O21
|
|
BOND C3 HX C3 HY C3 O31
|
|
! Chain from C2
|
|
BOND O21 C21
|
|
BOND C21 C22
|
|
DOUBLE C21 O22
|
|
BOND C22 H2R C22 H2S C22 C23
|
|
BOND C23 H3R C23 H3S C23 C24
|
|
BOND C24 H4R C24 H4S C24 C25
|
|
BOND C25 H5R
|
|
DOUBLE C25 C26
|
|
BOND C26 H6R C26 C27
|
|
BOND C27 H7R C27 H7S C27 C28
|
|
BOND C28 H8R
|
|
DOUBLE C28 C29
|
|
BOND C29 H9R C29 C210
|
|
BOND C210 H10R C210 H10S C210 C211
|
|
BOND C211 H11R
|
|
DOUBLE C211 C212
|
|
BOND C212 H12R C212 C213
|
|
BOND C213 H13R C213 H13S C213 C214
|
|
BOND C214 H14R
|
|
DOUBLE C214 C215
|
|
BOND C215 H15R C215 C216
|
|
BOND C216 H16R C216 H16S C216 C217
|
|
BOND C217 H17R C217 H17S C217 C218
|
|
BOND C218 H18R C218 H18S C218 C219
|
|
BOND C219 H19R C219 H19S C219 C220
|
|
BOND C220 H20R C220 H20S C220 H20T
|
|
! Chain From C3
|
|
BOND O31 C31
|
|
BOND C31 C32
|
|
DOUBLE C31 O32
|
|
BOND C32 H2X C32 H2Y C32 C33
|
|
BOND C33 H3X C33 H3Y C33 C34
|
|
BOND C34 H4X C34 H4Y C34 C35
|
|
BOND C35 H5X C35 H5Y C35 C36
|
|
BOND C36 H6X C36 H6Y C36 C37
|
|
BOND C37 H7X C37 H7Y C37 C38
|
|
BOND C38 H8X C38 H8Y C38 C39
|
|
BOND C39 H9X C39 H9Y C39 C310
|
|
BOND C310 H10X C310 H10Y C310 C311
|
|
BOND C311 H11X C311 H11Y C311 C312
|
|
BOND C312 H12X C312 H12Y C312 C313
|
|
BOND C313 H13X C313 H13Y C313 C314
|
|
BOND C314 H14X C314 H14Y C314 C315
|
|
BOND C315 H15X C315 H15Y C315 C316
|
|
BOND C316 H16X C316 H16Y C316 C317
|
|
BOND C317 H17X C317 H17Y C317 C318
|
|
BOND C318 H18X C318 H18Y C318 H18Z
|
|
IMPR C21 O21 C22 O22 C31 O31 C32 O32
|
|
!IC table from IC generate, geometry is guessed
|
|
IC C13 N C12 C11 1.4894 108.75 169.53 117.05 1.5301
|
|
IC C13 C12 *N C14 1.4894 108.75 116.38 106.66 1.5005
|
|
IC C13 C12 *N C15 1.4894 108.75 -122.91 111.69 1.4923
|
|
IC C11 N *C12 H12A 1.5301 117.05 -126.36 111.92 1.0785
|
|
IC H12A N *C12 H12B 1.0785 111.92 -115.08 107.27 1.0941
|
|
IC C14 N C13 H13A 1.5005 108.12 58.37 111.66 1.0796
|
|
IC H13A N *C13 H13B 1.0796 111.66 122.61 111.57 1.0840
|
|
IC H13A N *C13 H13C 1.0796 111.66 -119.50 108.70 1.0918
|
|
IC C13 N C14 H14A 1.4894 108.12 166.58 110.73 1.0972
|
|
IC H14A N *C14 H14B 1.0972 110.73 123.94 113.75 1.0745
|
|
IC H14A N *C14 H14C 1.0972 110.73 -112.48 110.16 1.0903
|
|
IC C13 N C15 H15A 1.4894 111.05 59.17 110.92 1.0811
|
|
IC H15A N *C15 H15B 1.0811 110.92 119.25 109.28 1.0863
|
|
IC H15A N *C15 H15C 1.0811 110.92 -121.78 110.77 1.0814
|
|
IC N C12 C11 O12 1.5138 117.05 141.06 105.81 1.4195
|
|
IC O12 C12 *C11 H11A 1.4195 105.81 -123.27 113.13 1.1166
|
|
IC H11A C12 *C11 H11B 1.1166 113.13 -119.01 109.98 1.1100
|
|
IC C12 C11 O12 P 1.5301 105.81 -96.66 119.22 1.5958
|
|
IC C11 O12 P O11 1.4195 119.22 146.34 101.18 1.5867
|
|
IC O11 O12 *P O13 1.5867 101.18 -114.47 107.73 1.4832
|
|
IC O11 O12 *P O14 1.5867 101.18 116.82 109.30 1.4741
|
|
IC O12 P O11 C1 1.5958 101.18 -87.51 122.31 1.4271
|
|
IC P O11 C1 C2 1.5867 122.31 99.45 111.45 1.5517
|
|
IC C2 O11 *C1 HA 1.5517 111.45 117.99 107.86 1.1119
|
|
IC HA O11 *C1 HB 1.1119 107.86 116.85 112.59 1.1137
|
|
IC O11 C1 C2 O21 1.4271 111.45 -175.58 109.40 1.4420
|
|
IC O21 C1 *C2 C3 1.4420 109.40 -121.10 110.56 1.5561
|
|
IC C3 C1 *C2 HS 1.5561 110.56 -116.88 109.10 1.1148
|
|
IC C1 C2 O21 C21 1.5517 109.40 75.31 115.18 1.3240
|
|
IC C2 O21 C21 C22 1.4420 115.18 -167.64 109.38 1.5349
|
|
IC C22 O21 *C21 O22 1.5349 109.38 177.97 125.87 1.2208
|
|
IC O21 C21 C22 C23 1.3240 109.38 -106.88 114.46 1.5510
|
|
IC C23 C21 *C22 H2R 1.5510 114.46 120.85 107.59 1.1114
|
|
IC H2R C21 *C22 H2S 1.1114 107.59 115.88 108.08 1.1076
|
|
IC C1 C2 C3 O31 1.5517 110.56 -174.46 111.33 1.4462
|
|
IC O31 C2 *C3 HX 1.4462 111.33 -122.32 107.11 1.1154
|
|
IC HX C2 *C3 HY 1.1154 107.11 -116.45 107.97 1.1151
|
|
IC C2 C3 O31 C31 1.5561 111.33 -170.38 113.09 1.3331
|
|
IC C3 O31 C31 C32 1.4462 113.09 -178.75 108.33 1.5405
|
|
IC C32 O31 *C31 O32 1.5405 108.33 -179.57 125.60 1.2151
|
|
IC O31 C31 C32 C33 1.3331 108.33 -179.15 116.85 1.6060
|
|
IC C33 C31 *C32 H2X 1.6060 116.85 -121.70 105.08 1.1113
|
|
IC H2X C31 *C32 H2Y 1.1113 105.08 -115.26 107.43 1.1071
|
|
IC C21 C22 C23 C24 1.5329 113.78 180.00 112.27 1.5435
|
|
IC C24 C22 *C23 H3R 1.5435 112.27 -122.24 109.63 1.1133
|
|
IC C24 C22 *C23 H3S 1.5435 112.27 120.06 108.89 1.1154
|
|
IC C22 C23 C24 C25 1.5483 112.27 180.00 115.67 1.5107
|
|
IC C25 C23 *C24 H4R 1.5107 115.67 -121.06 107.11 1.1144
|
|
IC C25 C23 *C24 H4S 1.5107 115.67 124.06 108.43 1.1128
|
|
IC C23 C24 C25 C26 1.5435 115.67 180.00 125.97 1.3453
|
|
IC C26 C24 *C25 H5R 1.3453 125.97 -176.85 115.39 1.1011
|
|
IC C24 C25 C26 C27 1.5107 125.97 0.00 125.28 1.5097 !cis db
|
|
IC C27 C25 *C26 H6R 1.5097 125.28 178.19 119.65 1.1004
|
|
IC C25 C26 C27 C28 1.3453 125.28 180.00 121.35 1.5192
|
|
IC C28 C26 *C27 H7R 1.5192 121.35 -124.15 108.68 1.1135
|
|
IC C28 C26 *C27 H7S 1.5192 121.35 123.34 106.97 1.1121
|
|
IC C26 C27 C28 C29 1.5097 121.35 180.00 132.80 1.3549
|
|
IC C29 C27 *C28 H8R 1.3549 132.80 -178.43 111.35 1.1010
|
|
IC C27 C28 C29 C210 1.5192 132.80 0.00 130.38 1.5115 !cis db
|
|
IC C210 C28 *C29 H9R 1.5115 130.38 178.53 117.07 1.1014
|
|
IC C28 C29 C210 C211 1.3549 130.38 180.00 111.80 1.5083
|
|
IC C211 C29 *C210 H10R 1.5192 121.35 -124.15 108.68 1.1135
|
|
IC C211 C29 *C210 H10S 1.5192 121.35 123.34 106.97 1.1128
|
|
IC C29 C210 C211 C212 1.5115 111.80 180.00 124.32 1.3436
|
|
IC C212 C210 *C211 H11R 1.3453 125.97 -176.85 115.39 1.1011
|
|
IC C210 C211 C212 C213 1.5083 124.32 0.00 125.45 1.5067 !cis db
|
|
IC C213 C211 *C212 H12R 1.5097 125.28 178.19 119.65 1.1004
|
|
IC C211 C212 C213 C214 1.3436 125.45 180.00 111.57 1.5090
|
|
IC C214 C212 *C213 H13R 1.5192 121.35 -124.15 108.68 1.1135
|
|
IC C214 C212 *C213 H13S 1.5192 121.35 123.34 106.97 1.1128
|
|
IC C212 C213 C214 C215 1.5067 111.57 180.00 126.10 1.3471
|
|
IC C215 C213 *C214 H14R 1.3453 125.97 -176.85 115.39 1.1011
|
|
IC C213 C214 C215 C216 1.5090 126.10 0.00 125.86 1.5091 !cis db
|
|
IC C216 C214 *C215 H15R 1.5097 125.28 178.19 119.65 1.1004
|
|
IC C214 C215 C216 C217 1.3471 125.86 180.00 113.25 1.5428
|
|
IC C217 C215 *C216 H16R 1.5192 121.35 -124.15 108.68 1.1135
|
|
IC C217 C215 *C216 H16S 1.5192 121.35 123.34 106.97 1.1128
|
|
IC C215 C216 C217 C218 1.5091 113.25 180.00 115.19 1.5395
|
|
IC C218 C216 *C217 H17R 1.5192 121.35 -124.15 108.68 1.1135
|
|
IC C218 C216 *C217 H17S 1.5192 121.35 123.34 106.97 1.1128
|
|
IC C216 C217 C218 C219 1.5428 115.19 180.00 113.95 1.5345
|
|
IC C219 C217 *C218 H18R 1.5192 121.35 -124.15 108.68 1.1135
|
|
IC C219 C217 *C218 H18S 1.5192 121.35 123.34 106.97 1.1128
|
|
IC C217 C218 C219 C220 1.5395 113.95 180.00 112.95 1.5309
|
|
IC C220 C218 *C219 H19R 1.5192 121.35 -124.15 108.68 1.1135
|
|
IC C220 C218 *C219 H19S 1.5192 121.35 123.34 106.97 1.1128
|
|
IC C218 C219 C220 H20T 1.5345 112.95 180.00 110.39 1.1115
|
|
IC H20T C219 *C220 H20R 1.5192 121.35 -124.15 108.68 1.1135
|
|
IC H20T C219 *C220 H20S 1.5192 121.35 123.34 106.97 1.1128
|
|
IC C31 C32 C33 C34 1.5405 116.85 180.00 126.13 1.5951
|
|
IC C34 C32 *C33 H3X 1.5410 113.36 -119.96 111.74 1.1148
|
|
IC C34 C32 *C33 H3Y 1.5192 121.35 123.34 106.97 1.1128
|
|
IC C32 C33 C34 C35 1.6060 126.13 180.00 113.36 1.5410
|
|
IC C35 C33 *C34 H4X 1.5396 113.52 -123.43 110.53 1.1101
|
|
IC C35 C33 *C34 H4Y 1.5192 121.35 123.34 106.97 1.1128
|
|
IC C33 C34 C35 C36 1.5951 113.36 180.00 113.52 1.5396
|
|
IC C36 C34 *C35 H5X 1.5396 113.52 -123.43 110.53 1.1101
|
|
IC C36 C34 *C35 H5Y 1.5192 121.35 123.34 106.97 1.1128
|
|
IC C34 C35 C36 C37 1.5410 113.52 180.00 114.47 1.5397
|
|
IC C37 C35 *C36 H6X 1.5396 113.52 -123.43 110.53 1.1101
|
|
IC C37 C35 *C36 H6Y 1.5192 121.35 123.34 106.97 1.1128
|
|
IC C35 C36 C37 C38 1.5396 114.47 180.00 113.41 1.5386
|
|
IC C38 C36 *C37 H7X 1.5396 113.52 -123.43 110.53 1.1101
|
|
IC C38 C36 *C37 H7Y 1.5192 121.35 123.34 106.97 1.1128
|
|
IC C36 C37 C38 C39 1.5397 113.41 180.00 113.71 1.5382
|
|
IC C39 C37 *C38 H8X 1.5396 113.52 -123.43 110.53 1.1101
|
|
IC C39 C37 *C38 H8Y 1.5192 121.35 123.34 106.97 1.1128
|
|
IC C37 C38 C39 C310 1.5386 113.71 180.00 113.75 1.5392
|
|
IC C310 C38 *C39 H9X 1.5396 113.52 -123.43 110.53 1.1101
|
|
IC C310 C38 *C39 H9Y 1.5192 121.35 123.34 106.97 1.1128
|
|
IC C38 C39 C310 C311 1.5382 113.75 180.00 114.19 1.5353
|
|
IC C311 C39 *C310 H10X 1.5396 113.52 -123.43 110.53 1.1101
|
|
IC C311 C39 *C310 H10Y 1.5192 121.35 123.34 106.97 1.1128
|
|
IC C39 C310 C311 C312 1.5392 114.19 180.00 112.28 1.5347
|
|
IC C312 C310 *C311 H11X 1.5396 113.52 -123.43 110.53 1.1101
|
|
IC C312 C310 *C311 H11Y 1.5192 121.35 123.34 106.97 1.1128
|
|
IC C310 C311 C312 C313 1.5353 112.28 180.00 113.98 1.5367
|
|
IC C313 C311 *C312 H12X 1.5396 113.52 -123.43 110.53 1.1101
|
|
IC C313 C311 *C312 H12Y 1.5192 121.35 123.34 106.97 1.1128
|
|
IC C311 C312 C313 C314 1.5347 113.98 180.00 113.72 1.5377
|
|
IC C314 C312 *C313 H13X 1.5396 113.52 -123.43 110.53 1.1101
|
|
IC C314 C312 *C313 H13Y 1.5192 121.35 123.34 106.97 1.1128
|
|
IC C312 C313 C314 C315 1.5367 113.72 180.00 113.85 1.5357
|
|
IC C315 C313 *C314 H14X 1.5396 113.52 -123.43 110.53 1.1101
|
|
IC C315 C313 *C314 H14Y 1.5192 121.35 123.34 106.97 1.1128
|
|
IC C313 C314 C315 C316 1.5377 113.85 180.00 111.81 1.5374
|
|
IC C316 C314 *C315 H15X 1.5396 113.52 -123.43 110.53 1.1101
|
|
IC C316 C314 *C315 H15Y 1.5192 121.35 123.34 106.97 1.1128
|
|
IC C314 C315 C316 C317 1.5357 111.81 180.00 114.29 1.5985
|
|
IC C317 C315 *C316 H16X 1.5396 113.52 -123.43 110.53 1.1101
|
|
IC C317 C315 *C316 H16Y 1.5192 121.35 123.34 106.97 1.1128
|
|
IC C315 C316 C317 C318 1.5374 114.29 180.00 130.92 1.5745
|
|
IC C318 C316 *C317 H17X 1.5396 113.52 -123.43 110.53 1.1101
|
|
IC C318 C316 *C317 H17Y 1.5192 121.35 123.34 106.97 1.1128
|
|
IC C316 C317 C318 H18X 1.5985 130.92 180.00 110.90 1.1113
|
|
IC H18X C317 *C318 H18Y 1.5396 113.52 -123.43 110.53 1.1101
|
|
IC H18X C317 *C318 H18Z 1.5192 121.35 123.34 106.97 1.1128
|
|
|
|
RESI SDPC 0.00 ! 3-stearoyl-2-docosahexaenoyl-D-glycero-1-phosphatidylcholine
|
|
!
|
|
! Stearoyl - CH2
|
|
! |
|
|
! Docosahexaenoyl - CH
|
|
! | (-) (+)
|
|
! CH2 - PO4 - CH2 - CH2 - N-(CH3)3
|
|
!
|
|
! Polar Head and glycerol backbone
|
|
!
|
|
GROUP ! H15B
|
|
ATOM N NTL -0.60 ! |
|
|
ATOM C12 CTL2 -0.10 ! H15A-C15-H15C
|
|
ATOM H12A HL 0.25 ! |
|
|
ATOM H12B HL 0.25 ! H13B | H14A
|
|
ATOM C13 CTL5 -0.35 ! | | |
|
|
ATOM H13A HL 0.25 ! H13A-C13----N----C14-H14B (+)
|
|
ATOM H13B HL 0.25 ! | | |
|
|
ATOM H13C HL 0.25 ! H13C | H14C
|
|
ATOM C14 CTL5 -0.35 ! |
|
|
ATOM H14A HL 0.25 ! |
|
|
ATOM H14B HL 0.25 ! | alpha6
|
|
ATOM H14C HL 0.25 ! |
|
|
ATOM C15 CTL5 -0.35 ! |
|
|
ATOM H15A HL 0.25 ! H12A--C12---H12B
|
|
ATOM H15B HL 0.25 ! |
|
|
ATOM H15C HL 0.25 ! |
|
|
GROUP ! | alpha5
|
|
ATOM C11 CTL2 -0.08 ! |
|
|
ATOM H11A HAL2 0.09 ! H11A--C11---H11B
|
|
ATOM H11B HAL2 0.09 ! | alpha4
|
|
ATOM P PL 1.50 ! (-) O13 O12
|
|
ATOM O13 O2L -0.78 ! \ / alpha3
|
|
ATOM O14 O2L -0.78 ! P (+)
|
|
ATOM O12 OSLP -0.57 ! / \ alpha2
|
|
ATOM O11 OSLP -0.57 ! (-) O14 O11
|
|
ATOM C1 CTL2 -0.08 ! | alpha1
|
|
ATOM HA HAL2 0.09 ! HA---C1---HB
|
|
ATOM HB HAL2 0.09 ! | theta1
|
|
GROUP ! |
|
|
ATOM C2 CTL1 0.17 ! HS---C2--------------
|
|
ATOM HS HAL1 0.09 ! | beta1 |
|
|
ATOM O21 OSL -0.49 ! O22 O21 theta3
|
|
ATOM C21 CL 0.90 ! \\ / beta2 |
|
|
ATOM O22 OBL -0.63 ! C21 |
|
|
ATOM C22 CTL2 -0.22 ! | beta3 |
|
|
ATOM H2R HAL2 0.09 ! H2R---C22---H2S |
|
|
ATOM H2S HAL2 0.09 ! | |
|
|
GROUP ! | beta4 |
|
|
ATOM C3 CTL2 0.08 ! | |
|
|
ATOM HX HAL2 0.09 ! | HX---C3---HY
|
|
ATOM HY HAL2 0.09 ! | | gamma1
|
|
ATOM O31 OSL -0.49 ! | O32 O31
|
|
ATOM C31 CL 0.90 ! | \\ / gamma2
|
|
ATOM O32 OBL -0.63 ! | C31
|
|
ATOM C32 CTL2 -0.22 ! | | gamma3
|
|
ATOM H2X HAL2 0.09 ! | H2X---C32---H2Y
|
|
ATOM H2Y HAL2 0.09 ! | |
|
|
GROUP ! | | gamma4
|
|
ATOM C23 CTL2 -0.18 ! | |
|
|
ATOM H3R HAL2 0.09 ! H3R ---C23---H3S |
|
|
ATOM H3S HAL2 0.09 ! | |
|
|
GROUP ! | |
|
|
ATOM C24 CEL1 -0.15 ! | |
|
|
ATOM H4R HEL1 0.15 ! H4R ---C24 |
|
|
GROUP ! |! (CIS) |
|
|
ATOM C25 CEL1 -0.15 ! |! |
|
|
ATOM H5R HEL1 0.15 ! H4R ---C25 |
|
|
GROUP ! | |
|
|
ATOM C26 CTL2 -0.18 ! | |
|
|
ATOM H6R HAL2 0.09 ! H6R ---C26---H6S |
|
|
ATOM H6S HAL2 0.09 ! | |
|
|
GROUP ! | |
|
|
ATOM C27 CEL1 -0.15 ! | |
|
|
ATOM H7R HEL1 0.15 ! H7R ---C27 |
|
|
GROUP ! |! (CIS) |
|
|
ATOM C28 CEL1 -0.15 ! |! |
|
|
ATOM H8R HEL1 0.15 ! H8R ---C28 |
|
|
GROUP ! | |
|
|
ATOM C29 CTL2 -0.18 ! | |
|
|
ATOM H9R HAL2 0.09 ! H9R----C29---H9S |
|
|
ATOM H9S HAL2 0.09 ! | |
|
|
GROUP ! | |
|
|
ATOM C210 CEL1 -0.15 ! | |
|
|
ATOM H10R HEL1 0.15 ! H10R---C210 |
|
|
GROUP ! |! (CIS) |
|
|
ATOM C211 CEL1 -0.15 ! |! |
|
|
ATOM H11R HEL1 0.15 ! H11R---C211 |
|
|
GROUP ! | |
|
|
ATOM C212 CTL2 -0.18 ! | |
|
|
ATOM H12R HAL2 0.09 ! H12R---C212--H12S |
|
|
ATOM H12S HAL2 0.09 ! | |
|
|
GROUP ! | |
|
|
ATOM C213 CEL1 -0.15 ! | |
|
|
ATOM H13R HEL1 0.15 ! H13R---C213 |
|
|
GROUP ! |! (CIS) |
|
|
ATOM C214 CEL1 -0.15 ! |! |
|
|
ATOM H14R HEL1 0.15 ! H14R---C214 |
|
|
GROUP ! | |
|
|
ATOM C215 CTL2 -0.18 ! | |
|
|
ATOM H15R HAL2 0.09 ! H15R---C215--H15S |
|
|
ATOM H15S HAL2 0.09 ! | |
|
|
GROUP ! | |
|
|
ATOM C216 CEL1 -0.15 ! | |
|
|
ATOM H16R HEL1 0.15 ! H16R---C216 |
|
|
GROUP ! |! (CIS) |
|
|
ATOM C217 CEL1 -0.15 ! |! |
|
|
ATOM H17R HEL1 0.15 ! H17R---C217 |
|
|
GROUP ! | |
|
|
ATOM C218 CTL2 -0.18 ! | |
|
|
ATOM H18R HAL2 0.09 ! H18R---C218--H18S |
|
|
ATOM H18S HAL2 0.09 ! | |
|
|
GROUP ! | |
|
|
ATOM C219 CEL1 -0.15 ! | |
|
|
ATOM H19R HEL1 0.15 ! H19R---C219 |
|
|
GROUP ! |! (CIS) |
|
|
ATOM C220 CEL1 -0.15 ! |! |
|
|
ATOM H20R HEL1 0.15 ! H20R---C220 |
|
|
GROUP ! | |
|
|
ATOM C221 CTL2 -0.18 ! | |
|
|
ATOM H21R HAL2 0.09 ! H21R---C221--H21S |
|
|
ATOM H21S HAL2 0.09 ! | |
|
|
GROUP ! | |
|
|
ATOM C222 CTL3 -0.27 ! | |
|
|
ATOM H22R HAL3 0.09 ! H22R---C222--H22S |
|
|
ATOM H22S HAL3 0.09 ! | |
|
|
ATOM H22T HAL3 0.09 ! H22T |
|
|
GROUP ! |
|
|
ATOM C33 CTL2 -0.18 ! |
|
|
ATOM H3X HAL2 0.09 ! H3X ---C33---H3Y
|
|
ATOM H3Y HAL2 0.09 ! |
|
|
GROUP ! |
|
|
ATOM C34 CTL2 -0.18 ! |
|
|
ATOM H4X HAL2 0.09 ! H4X ---C34---H4Y
|
|
ATOM H4Y HAL2 0.09 ! |
|
|
GROUP ! |
|
|
ATOM C35 CTL2 -0.18 ! |
|
|
ATOM H5X HAL2 0.09 ! H5X ---C35---H5Y
|
|
ATOM H5Y HAL2 0.09 ! |
|
|
GROUP ! |
|
|
ATOM C36 CTL2 -0.18 ! |
|
|
ATOM H6X HAL2 0.09 ! H6X ---C36---H6Y
|
|
ATOM H6Y HAL2 0.09 ! |
|
|
GROUP ! |
|
|
ATOM C37 CTL2 -0.18 ! |
|
|
ATOM H7X HAL2 0.09 ! H7X ---C37---H7Y
|
|
ATOM H7Y HAL2 0.09 ! |
|
|
GROUP ! |
|
|
ATOM C38 CTL2 -0.18 ! |
|
|
ATOM H8X HAL2 0.09 ! H8X ---C38---H8Y
|
|
ATOM H8Y HAL2 0.09 ! |
|
|
GROUP ! |
|
|
ATOM C39 CTL2 -0.18 ! |
|
|
ATOM H9X HAL2 0.09 ! H9X ---C39---H9Y
|
|
ATOM H9Y HAL2 0.09 ! |
|
|
GROUP ! |
|
|
ATOM C310 CTL2 -0.18 ! |
|
|
ATOM H10X HAL2 0.09 ! H10X---C310--H10Y
|
|
ATOM H10Y HAL2 0.09 ! |
|
|
GROUP ! |
|
|
ATOM C311 CTL2 -0.18 ! |
|
|
ATOM H11X HAL2 0.09 ! H11X---C311--H11Y
|
|
ATOM H11Y HAL2 0.09 ! |
|
|
GROUP ! |
|
|
ATOM C312 CTL2 -0.18 ! |
|
|
ATOM H12X HAL2 0.09 ! H12X---C312--H12Y
|
|
ATOM H12Y HAL2 0.09 ! |
|
|
GROUP ! |
|
|
ATOM C313 CTL2 -0.18 ! |
|
|
ATOM H13X HAL2 0.09 ! H13X---C313--H13Y
|
|
ATOM H13Y HAL2 0.09 ! |
|
|
GROUP ! |
|
|
ATOM C314 CTL2 -0.18 ! |
|
|
ATOM H14X HAL2 0.09 ! H14X---C314--H14Y
|
|
ATOM H14Y HAL2 0.09 ! |
|
|
GROUP ! |
|
|
ATOM C315 CTL2 -0.18 ! |
|
|
ATOM H15X HAL2 0.09 ! H15X---C315--H15Y
|
|
ATOM H15Y HAL2 0.09 ! |
|
|
GROUP ! |
|
|
ATOM C316 CTL2 -0.18 ! |
|
|
ATOM H16X HAL2 0.09 ! H16X---C316--H16Y
|
|
ATOM H16Y HAL2 0.09 ! |
|
|
GROUP ! |
|
|
ATOM C317 CTL2 -0.18 ! |
|
|
ATOM H17X HAL2 0.09 ! H17X---C317--H17Y
|
|
ATOM H17Y HAL2 0.09 ! |
|
|
GROUP ! |
|
|
ATOM C318 CTL3 -0.27 ! |
|
|
ATOM H18X HAL3 0.09 ! H18X---C318--H18Y
|
|
ATOM H18Y HAL3 0.09 ! |
|
|
ATOM H18Z HAL3 0.09 ! H18Z
|
|
|
|
! Polar Head
|
|
BOND N C13 N C14 N C15
|
|
BOND C13 H13A C13 H13B C13 H13C
|
|
BOND C14 H14A C14 H14B C14 H14C
|
|
BOND C15 H15A C15 H15B C15 H15C
|
|
BOND N C12
|
|
BOND C12 H12A C12 H12B C12 C11
|
|
BOND C11 H11A C11 H11B C11 O12 O11 C1
|
|
BOND O12 P P O11 P O13 P O14
|
|
! Glycerol Backbone
|
|
BOND C1 HA C1 HB C1 C2
|
|
BOND C2 HS C2 C3 C2 O21
|
|
BOND C3 HX C3 HY C3 O31
|
|
! Chain from C2
|
|
BOND O21 C21
|
|
BOND C21 C22
|
|
DOUBLE C21 O22
|
|
BOND C22 H2R C22 H2S C22 C23
|
|
BOND C23 H3R C23 H3S C23 C24
|
|
BOND C24 H4R
|
|
DOUBLE C24 C25
|
|
BOND C25 H5R C25 C26
|
|
BOND C26 H6R C26 H6S C26 C27
|
|
BOND C27 H7R
|
|
DOUBLE C27 C28
|
|
BOND C28 H8R C28 C29
|
|
BOND C29 H9R C29 H9S C29 C210
|
|
BOND C210 H10R
|
|
DOUBLE C210 C211
|
|
BOND C211 H11R C211 C212
|
|
BOND C212 H12R C212 H12S C212 C213
|
|
BOND C213 H13R
|
|
DOUBLE C213 C214
|
|
BOND C214 H14R C214 C215
|
|
BOND C215 H15R C215 H15S C215 C216
|
|
BOND C216 H16R
|
|
DOUBLE C216 C217
|
|
BOND C217 H17R C217 C218
|
|
BOND C218 H18R C218 H18S C218 C219
|
|
BOND C219 H19R
|
|
DOUBLE C219 C220
|
|
BOND C220 H20R C220 C221
|
|
BOND C221 H21R C221 H21S C221 C222
|
|
BOND C222 H22R C222 H22S C222 H22T
|
|
! Chain From C3
|
|
BOND O31 C31
|
|
BOND C31 C32
|
|
DOUBLE C31 O32
|
|
BOND C32 H2X C32 H2Y C32 C33
|
|
BOND C33 H3X C33 H3Y C33 C34
|
|
BOND C34 H4X C34 H4Y C34 C35
|
|
BOND C35 H5X C35 H5Y C35 C36
|
|
BOND C36 H6X C36 H6Y C36 C37
|
|
BOND C37 H7X C37 H7Y C37 C38
|
|
BOND C38 H8X C38 H8Y C38 C39
|
|
BOND C39 H9X C39 H9Y C39 C310
|
|
BOND C310 H10X C310 H10Y C310 C311
|
|
BOND C311 H11X C311 H11Y C311 C312
|
|
BOND C312 H12X C312 H12Y C312 C313
|
|
BOND C313 H13X C313 H13Y C313 C314
|
|
BOND C314 H14X C314 H14Y C314 C315
|
|
BOND C315 H15X C315 H15Y C315 C316
|
|
BOND C316 H16X C316 H16Y C316 C317
|
|
BOND C317 H17X C317 H17Y C317 C318
|
|
BOND C318 H18X C318 H18Y C318 H18Z
|
|
IMPR C21 O21 C22 O22 C31 O31 C32 O32
|
|
!IC table from IC generate, geometry is guessed
|
|
IC C13 N C12 C11 1.5025 109.38 -75.54 119.27 1.5529
|
|
IC C13 C12 *N C14 1.5025 109.38 118.57 109.88 1.5014
|
|
IC C13 C12 *N C15 1.5025 109.38 -120.06 111.03 1.4969
|
|
IC C11 N *C12 H12A 1.5529 119.27 -122.46 108.90 1.0813
|
|
IC C11 N *C12 H12B 1.5529 119.27 122.46 108.90 1.0813
|
|
IC C14 N C13 H13A 1.5014 108.14 54.63 112.42 1.0793
|
|
IC H13A N *C13 H13B 1.0793 112.42 124.95 112.66 1.0787
|
|
IC H13A N *C13 H13C 1.0793 112.42 -117.33 109.87 1.0973
|
|
IC C13 N C14 H14A 1.5025 108.14 179.71 112.53 1.0782
|
|
IC H14A N *C14 H14B 1.0782 112.53 -117.73 109.58 1.0984
|
|
IC H14A N *C14 H14C 1.0782 112.53 124.81 112.18 1.0792
|
|
IC C13 N C15 H15A 1.5025 108.78 58.26 110.07 1.0842
|
|
IC H15A N *C15 H15B 1.0842 110.07 119.38 111.02 1.0824
|
|
IC H15A N *C15 H15C 1.0842 110.07 -119.39 110.90 1.0828
|
|
IC N C12 C11 O12 1.5261 119.27 61.50 111.44 1.4207
|
|
IC O12 C12 *C11 H11A 1.4207 111.44 -127.11 110.31 1.1153
|
|
IC O12 C12 *C11 H11B 1.5529 119.27 122.46 108.90 1.0813
|
|
IC C12 C11 O12 P 1.5529 111.44 -110.28 123.53 1.5856
|
|
IC C11 O12 P O11 1.4207 123.53 -117.07 102.54 1.5781
|
|
IC O11 O12 *P O13 1.5781 102.54 -116.75 105.99 1.4757
|
|
IC O11 O12 *P O14 1.5781 102.54 117.14 108.09 1.4794
|
|
IC O12 P O11 C1 1.5856 102.54 47.49 122.31 1.4299
|
|
IC P O11 C1 C2 1.5781 122.31 -121.63 111.37 1.5551
|
|
IC C2 O11 *C1 HA 1.5551 111.37 -121.22 112.98 1.1162
|
|
IC C2 O11 *C1 HB 1.5529 119.27 122.46 108.90 1.0813
|
|
IC O11 C1 C2 O21 1.4299 111.37 167.62 109.06 1.4416
|
|
IC O21 C1 *C2 C3 1.4416 109.06 -120.10 112.09 1.5542
|
|
IC C3 C1 *C2 HS 1.5542 112.09 -117.49 108.37 1.1164
|
|
IC C1 C2 O21 C21 1.5551 109.06 75.28 114.44 1.3230
|
|
IC C2 O21 C21 C22 1.4416 114.44 -169.77 110.64 1.5347
|
|
IC C22 O21 *C21 O22 1.5347 110.64 178.85 126.03 1.2164
|
|
IC O21 C21 C22 C23 1.3230 110.64 8.34 115.21 1.5530
|
|
IC C23 C21 *C22 H2R 1.5530 115.21 -122.63 106.55 1.1097
|
|
IC C23 C21 *C22 H2S 1.5529 119.27 122.46 108.90 1.0813
|
|
IC C1 C2 C3 O31 1.5551 112.09 -164.18 111.18 1.4463
|
|
IC O31 C2 *C3 HX 1.4463 111.18 -123.28 107.24 1.1146
|
|
IC O31 C2 *C3 HY 1.5529 119.27 122.46 108.90 1.0813
|
|
IC C2 C3 O31 C31 1.5542 111.18 -171.35 113.07 1.3278
|
|
IC C3 O31 C31 C32 1.4463 113.07 -168.42 109.99 1.5299
|
|
IC C32 O31 *C31 O32 1.5299 109.99 176.32 125.54 1.2191
|
|
IC O31 C31 C32 C33 1.3278 109.99 -122.12 112.51 1.5448
|
|
IC C33 C31 *C32 H2X 1.5448 112.51 -119.13 105.91 1.1108
|
|
IC C33 C31 *C32 H2Y 1.5192 121.35 123.34 106.97 1.1128
|
|
IC C21 C22 C23 C24 1.5347 115.21 180.00 110.44 1.5096
|
|
IC C24 C22 *C23 H3R 1.5396 113.52 -123.43 110.53 1.1101
|
|
IC C24 C22 *C23 H3S 1.5192 121.35 123.34 106.97 1.1128
|
|
IC C22 C23 C24 C25 1.5530 110.44 180.00 127.08 1.3487
|
|
IC C25 C23 *C24 H4R 1.3487 127.08 180.00 114.44 1.1010
|
|
IC C23 C24 C25 C26 1.5096 127.08 0.00 127.17 1.5116 !cis db
|
|
IC C26 C24 *C25 H5R 1.5116 127.17 179.68 118.27 1.1015
|
|
IC C24 C25 C26 C27 1.3487 127.17 180.00 111.97 1.5099
|
|
IC C27 C25 *C26 H6R 1.5396 113.52 -123.43 110.53 1.1101
|
|
IC C27 C25 *C26 H6S 1.5192 121.35 123.34 106.97 1.1128
|
|
IC C25 C26 C27 C28 1.5116 111.97 180.00 126.68 1.3492
|
|
IC C28 C26 *C27 H7R 1.3492 126.68 178.47 114.82 1.1014
|
|
IC C26 C27 C28 C29 1.5099 126.68 0.00 126.94 1.5099 !cis db
|
|
IC C29 C27 *C28 H8R 1.5099 126.94 -177.42 118.69 1.1018
|
|
IC C27 C28 C29 C210 1.3492 126.94 180.00 111.95 1.5084
|
|
IC C210 C28 *C29 H9R 1.5396 113.52 -123.43 110.53 1.1101
|
|
IC C210 C28 *C29 H9S 1.5192 121.35 123.34 106.97 1.1128
|
|
IC C28 C29 C210 C211 1.5099 111.95 180.00 126.47 1.3485
|
|
IC C211 C29 *C210 H10R 1.3453 125.97 -176.85 115.39 1.1011
|
|
IC C29 C210 C211 C212 1.5084 126.47 0.00 127.07 1.5122 !cis db
|
|
IC C212 C210 *C211 H11R 1.5097 125.28 178.19 119.65 1.1004
|
|
IC C210 C211 C212 C213 1.3485 127.07 180.00 112.04 1.5115
|
|
IC C213 C211 *C212 H12R 1.5396 113.52 -123.43 110.53 1.1101
|
|
IC C213 C211 *C212 H12S 1.5192 121.35 123.34 106.97 1.1128
|
|
IC C211 C212 C213 C214 1.5122 112.04 180.00 126.62 1.3479
|
|
IC C214 C212 *C213 H13R 1.3453 125.97 -176.85 115.39 1.1011
|
|
IC C212 C213 C214 C215 1.5115 126.62 0.00 127.02 1.5107 !cis db
|
|
IC C215 C213 *C214 H14R 1.5097 125.28 178.19 119.65 1.1004
|
|
IC C213 C214 C215 C216 1.3479 127.02 180.00 112.92 1.5093
|
|
IC C216 C214 *C215 H15R 1.5396 113.52 -123.43 110.53 1.1101
|
|
IC C216 C214 *C215 H15S 1.5192 121.35 123.34 106.97 1.1128
|
|
IC C214 C215 C216 C217 1.5107 112.92 180.00 124.28 1.3467
|
|
IC C217 C215 *C216 H16R 1.3453 125.97 -176.85 115.39 1.1011
|
|
IC C215 C216 C217 C218 1.5093 124.28 0.00 126.43 1.5125 !cis db
|
|
IC C218 C216 *C217 H17R 1.5097 125.28 178.19 119.65 1.1004
|
|
IC C216 C217 C218 C219 1.3467 126.43 180.00 116.29 1.5121
|
|
IC C219 C217 *C218 H18R 1.5396 113.52 -123.43 110.53 1.1101
|
|
IC C219 C217 *C218 H18S 1.5192 121.35 123.34 106.97 1.1128
|
|
IC C217 C218 C219 C220 1.5125 116.29 180.00 124.57 1.3458
|
|
IC C220 C218 *C219 H19R 1.3453 125.97 -176.85 115.39 1.1011
|
|
IC C218 C219 C220 C221 1.5121 124.57 0.00 126.91 1.5106 !cis db
|
|
IC C221 C219 *C220 H20R 1.5097 125.28 178.19 119.65 1.1004
|
|
IC C219 C220 C221 C222 1.3458 126.91 0.74 115.89 1.5382
|
|
IC C222 C220 *C221 H21R 1.5396 113.52 -123.43 110.53 1.1101
|
|
IC C222 C220 *C221 H21S 1.5192 121.35 123.34 106.97 1.1128
|
|
IC C220 C221 C222 H22R 1.5106 115.89 -60.86 110.71 1.1115
|
|
IC H22R C221 *C222 H22S 1.5396 113.52 -123.43 110.53 1.1101
|
|
IC H22R C221 *C222 H22T 1.5192 121.35 123.34 106.97 1.1128
|
|
IC C31 C32 C33 C34 1.5405 116.85 180.00 126.13 1.5951
|
|
IC C34 C32 *C33 H3X 1.5410 113.36 -119.96 111.74 1.1148
|
|
IC C34 C32 *C33 H3Y 1.5192 121.35 123.34 106.97 1.1128
|
|
IC C32 C33 C34 C35 1.6060 126.13 180.00 113.36 1.5410
|
|
IC C35 C33 *C34 H4X 1.5396 113.52 -123.43 110.53 1.1101
|
|
IC C35 C33 *C34 H4Y 1.5192 121.35 123.34 106.97 1.1128
|
|
IC C33 C34 C35 C36 1.5951 113.36 180.00 113.52 1.5396
|
|
IC C36 C34 *C35 H5X 1.5396 113.52 -123.43 110.53 1.1101
|
|
IC C36 C34 *C35 H5Y 1.5192 121.35 123.34 106.97 1.1128
|
|
IC C34 C35 C36 C37 1.5410 113.52 180.00 114.47 1.5397
|
|
IC C37 C35 *C36 H6X 1.5396 113.52 -123.43 110.53 1.1101
|
|
IC C37 C35 *C36 H6Y 1.5192 121.35 123.34 106.97 1.1128
|
|
IC C35 C36 C37 C38 1.5396 114.47 180.00 113.41 1.5386
|
|
IC C38 C36 *C37 H7X 1.5396 113.52 -123.43 110.53 1.1101
|
|
IC C38 C36 *C37 H7Y 1.5192 121.35 123.34 106.97 1.1128
|
|
IC C36 C37 C38 C39 1.5397 113.41 180.00 113.71 1.5382
|
|
IC C39 C37 *C38 H8X 1.5396 113.52 -123.43 110.53 1.1101
|
|
IC C39 C37 *C38 H8Y 1.5192 121.35 123.34 106.97 1.1128
|
|
IC C37 C38 C39 C310 1.5386 113.71 180.00 113.75 1.5392
|
|
IC C310 C38 *C39 H9X 1.5396 113.52 -123.43 110.53 1.1101
|
|
IC C310 C38 *C39 H9Y 1.5192 121.35 123.34 106.97 1.1128
|
|
IC C38 C39 C310 C311 1.5382 113.75 180.00 114.19 1.5353
|
|
IC C311 C39 *C310 H10X 1.5396 113.52 -123.43 110.53 1.1101
|
|
IC C311 C39 *C310 H10Y 1.5192 121.35 123.34 106.97 1.1128
|
|
IC C39 C310 C311 C312 1.5392 114.19 180.00 112.28 1.5347
|
|
IC C312 C310 *C311 H11X 1.5396 113.52 -123.43 110.53 1.1101
|
|
IC C312 C310 *C311 H11Y 1.5192 121.35 123.34 106.97 1.1128
|
|
IC C310 C311 C312 C313 1.5353 112.28 180.00 113.98 1.5367
|
|
IC C313 C311 *C312 H12X 1.5396 113.52 -123.43 110.53 1.1101
|
|
IC C313 C311 *C312 H12Y 1.5192 121.35 123.34 106.97 1.1128
|
|
IC C311 C312 C313 C314 1.5347 113.98 180.00 113.72 1.5377
|
|
IC C314 C312 *C313 H13X 1.5396 113.52 -123.43 110.53 1.1101
|
|
IC C314 C312 *C313 H13Y 1.5192 121.35 123.34 106.97 1.1128
|
|
IC C312 C313 C314 C315 1.5367 113.72 180.00 113.85 1.5357
|
|
IC C315 C313 *C314 H14X 1.5396 113.52 -123.43 110.53 1.1101
|
|
IC C315 C313 *C314 H14Y 1.5192 121.35 123.34 106.97 1.1128
|
|
IC C313 C314 C315 C316 1.5377 113.85 180.00 111.81 1.5374
|
|
IC C316 C314 *C315 H15X 1.5396 113.52 -123.43 110.53 1.1101
|
|
IC C316 C314 *C315 H15Y 1.5192 121.35 123.34 106.97 1.1128
|
|
IC C314 C315 C316 C317 1.5357 111.81 180.00 114.29 1.5985
|
|
IC C317 C315 *C316 H16X 1.5396 113.52 -123.43 110.53 1.1101
|
|
IC C317 C315 *C316 H16Y 1.5192 121.35 123.34 106.97 1.1128
|
|
IC C315 C316 C317 C318 1.5374 114.29 180.00 130.92 1.5745
|
|
IC C318 C316 *C317 H17X 1.5396 113.52 -123.43 110.53 1.1101
|
|
IC C318 C316 *C317 H17Y 1.5192 121.35 123.34 106.97 1.1128
|
|
IC C316 C317 C318 H18X 1.5985 130.92 180.00 110.90 1.1113
|
|
IC H18X C317 *C318 H18Y 1.5396 113.52 -123.43 110.53 1.1101
|
|
IC H18X C317 *C318 H18Z 1.5192 121.35 123.34 106.97 1.1128
|
|
|
|
RESI SOPC 0.00 ! 3-stearoyl-2-oleoyl-D-glycero-1-phosphatidylcholine
|
|
!
|
|
! Stearoyl - CH2
|
|
! |
|
|
! Oleoyl - CH
|
|
! | (-) (+)
|
|
! CH2 - PO4 - CH2 - CH2 - N-(CH3)3
|
|
!
|
|
! Polar Head and glycerol backbone
|
|
!
|
|
GROUP ! H15B
|
|
ATOM N NTL -0.60 ! |
|
|
ATOM C12 CTL2 -0.10 ! H15A-C15-H15C
|
|
ATOM H12A HL 0.25 ! |
|
|
ATOM H12B HL 0.25 ! H13B | H14A
|
|
ATOM C13 CTL5 -0.35 ! | | |
|
|
ATOM H13A HL 0.25 ! H13A-C13----N----C14-H14B (+)
|
|
ATOM H13B HL 0.25 ! | | |
|
|
ATOM H13C HL 0.25 ! H13C | H14C
|
|
ATOM C14 CTL5 -0.35 ! |
|
|
ATOM H14A HL 0.25 ! |
|
|
ATOM H14B HL 0.25 ! | alpha6
|
|
ATOM H14C HL 0.25 ! |
|
|
ATOM C15 CTL5 -0.35 ! |
|
|
ATOM H15A HL 0.25 ! H12A--C12---H12B
|
|
ATOM H15B HL 0.25 ! |
|
|
ATOM H15C HL 0.25 ! |
|
|
GROUP ! | alpha5
|
|
ATOM C11 CTL2 -0.08 ! |
|
|
ATOM H11A HAL2 0.09 ! H11A--C11---H11B
|
|
ATOM H11B HAL2 0.09 ! | alpha4
|
|
ATOM P PL 1.50 ! (-) O13 O12
|
|
ATOM O13 O2L -0.78 ! \ / alpha3
|
|
ATOM O14 O2L -0.78 ! P (+)
|
|
ATOM O12 OSLP -0.57 ! / \ alpha2
|
|
ATOM O11 OSLP -0.57 ! (-) O14 O11
|
|
ATOM C1 CTL2 -0.08 ! | alpha1
|
|
ATOM HA HAL2 0.09 ! HA---C1---HB
|
|
ATOM HB HAL2 0.09 ! | theta1
|
|
GROUP ! |
|
|
ATOM C2 CTL1 0.17 ! HS---C2--------------
|
|
ATOM HS HAL1 0.09 ! | beta1 |
|
|
ATOM O21 OSL -0.49 ! O22 O21 theta3
|
|
ATOM C21 CL 0.90 ! \\ / beta2 |
|
|
ATOM O22 OBL -0.63 ! C21 |
|
|
ATOM C22 CTL2 -0.22 ! | beta3 |
|
|
ATOM H2R HAL2 0.09 ! H2R---C22---H2S |
|
|
ATOM H2S HAL2 0.09 ! | |
|
|
GROUP ! | beta4 |
|
|
ATOM C3 CTL2 0.08 ! | |
|
|
ATOM HX HAL2 0.09 ! | HX---C3---HY
|
|
ATOM HY HAL2 0.09 ! | | gamma1
|
|
ATOM O31 OSL -0.49 ! | O32 O31
|
|
ATOM C31 CL 0.90 ! | \\ / gamma2
|
|
ATOM O32 OBL -0.63 ! | C31
|
|
ATOM C32 CTL2 -0.22 ! | | gamma3
|
|
ATOM H2X HAL2 0.09 ! | H2X---C32---H2Y
|
|
ATOM H2Y HAL2 0.09 ! | |
|
|
GROUP ! | | gamma4
|
|
ATOM C23 CTL2 -0.18 ! | |
|
|
ATOM H3R HAL2 0.09 ! H3R ---C23---H3S |
|
|
ATOM H3S HAL2 0.09 ! | |
|
|
GROUP ! | |
|
|
ATOM C24 CTL2 -0.18 ! | |
|
|
ATOM H4R HAL2 0.09 ! H4R ---C24---H4S |
|
|
ATOM H4S HAL2 0.09 ! | |
|
|
GROUP ! | |
|
|
ATOM C25 CTL2 -0.18 ! | |
|
|
ATOM H5R HAL2 0.09 ! H5R ---C25---H5S |
|
|
ATOM H5S HAL2 0.09 ! | |
|
|
GROUP ! | |
|
|
ATOM C26 CTL2 -0.18 ! | |
|
|
ATOM H6R HAL2 0.09 ! H6R ---C26---H6S |
|
|
ATOM H6S HAL2 0.09 ! | |
|
|
GROUP ! | |
|
|
ATOM C27 CTL2 -0.18 ! | |
|
|
ATOM H7R HAL2 0.09 ! H7R ---C27---H7S |
|
|
ATOM H7S HAL2 0.09 ! | |
|
|
GROUP ! | |
|
|
ATOM C28 CTL2 -0.18 ! | |
|
|
ATOM H8R HAL2 0.09 ! H8R ---C28---H8S |
|
|
ATOM H8S HAL2 0.09 ! | |
|
|
GROUP ! | |
|
|
ATOM C29 CEL1 -0.15 ! | |
|
|
ATOM H91 HEL1 0.15 ! H91 ---C29 |
|
|
GROUP ! || (CIS) |
|
|
ATOM C210 CEL1 -0.15 ! || |
|
|
ATOM H101 HEL1 0.15 ! H101---C210 |
|
|
GROUP ! | |
|
|
ATOM C211 CTL2 -0.18 ! | |
|
|
ATOM H11R HAL2 0.09 ! H11R---C211--H11S |
|
|
ATOM H11S HAL2 0.09 ! | |
|
|
GROUP ! | |
|
|
ATOM C212 CTL2 -0.18 ! | |
|
|
ATOM H12R HAL2 0.09 ! H12R---C212--H12S |
|
|
ATOM H12S HAL2 0.09 ! | |
|
|
GROUP ! | |
|
|
ATOM C213 CTL2 -0.18 ! | |
|
|
ATOM H13R HAL2 0.09 ! H13R---C213--H13S |
|
|
ATOM H13S HAL2 0.09 ! | |
|
|
GROUP ! | |
|
|
ATOM C214 CTL2 -0.18 ! | |
|
|
ATOM H14R HAL2 0.09 ! H14R---C214--H14S |
|
|
ATOM H14S HAL2 0.09 ! | |
|
|
GROUP ! | |
|
|
ATOM C215 CTL2 -0.18 ! | |
|
|
ATOM H15R HAL2 0.09 ! H15R---C215--H15S |
|
|
ATOM H15S HAL2 0.09 ! | |
|
|
GROUP ! | |
|
|
ATOM C216 CTL2 -0.18 ! | |
|
|
ATOM H16R HAL2 0.09 ! H16R---C216--H16S |
|
|
ATOM H16S HAL2 0.09 ! | |
|
|
GROUP ! | |
|
|
ATOM C217 CTL2 -0.18 ! | |
|
|
ATOM H17R HAL2 0.09 ! H17R---C217--H17S |
|
|
ATOM H17S HAL2 0.09 ! | |
|
|
GROUP ! | |
|
|
ATOM C218 CTL3 -0.27 ! | |
|
|
ATOM H18R HAL3 0.09 ! H18R---C218--H18S |
|
|
ATOM H18S HAL3 0.09 ! | |
|
|
ATOM H18T HAL3 0.09 ! H18T |
|
|
GROUP ! |
|
|
ATOM C33 CTL2 -0.18 ! |
|
|
ATOM H3X HAL2 0.09 ! H3X ---C33---H3Y
|
|
ATOM H3Y HAL2 0.09 ! |
|
|
GROUP ! |
|
|
ATOM C34 CTL2 -0.18 ! |
|
|
ATOM H4X HAL2 0.09 ! H4X ---C34---H4Y
|
|
ATOM H4Y HAL2 0.09 ! |
|
|
GROUP ! |
|
|
ATOM C35 CTL2 -0.18 ! |
|
|
ATOM H5X HAL2 0.09 ! H5X ---C35---H5Y
|
|
ATOM H5Y HAL2 0.09 ! |
|
|
GROUP ! |
|
|
ATOM C36 CTL2 -0.18 ! |
|
|
ATOM H6X HAL2 0.09 ! H6X ---C36---H6Y
|
|
ATOM H6Y HAL2 0.09 ! |
|
|
GROUP ! |
|
|
ATOM C37 CTL2 -0.18 ! |
|
|
ATOM H7X HAL2 0.09 ! H7X ---C37---H7Y
|
|
ATOM H7Y HAL2 0.09 ! |
|
|
GROUP ! |
|
|
ATOM C38 CTL2 -0.18 ! |
|
|
ATOM H8X HAL2 0.09 ! H8X ---C38---H8Y
|
|
ATOM H8Y HAL2 0.09 ! |
|
|
GROUP ! |
|
|
ATOM C39 CTL2 -0.18 ! |
|
|
ATOM H9X HAL2 0.09 ! H9X ---C39---H9Y
|
|
ATOM H9Y HAL2 0.09 ! |
|
|
GROUP ! |
|
|
ATOM C310 CTL2 -0.18 ! |
|
|
ATOM H10X HAL2 0.09 ! H10X---C310--H10Y
|
|
ATOM H10Y HAL2 0.09 ! |
|
|
GROUP ! |
|
|
ATOM C311 CTL2 -0.18 ! |
|
|
ATOM H11X HAL2 0.09 ! H11X---C311--H11Y
|
|
ATOM H11Y HAL2 0.09 ! |
|
|
GROUP ! |
|
|
ATOM C312 CTL2 -0.18 ! |
|
|
ATOM H12X HAL2 0.09 ! H12X---C312--H12Y
|
|
ATOM H12Y HAL2 0.09 ! |
|
|
GROUP ! |
|
|
ATOM C313 CTL2 -0.18 ! |
|
|
ATOM H13X HAL2 0.09 ! H13X---C313--H13Y
|
|
ATOM H13Y HAL2 0.09 ! |
|
|
GROUP ! |
|
|
ATOM C314 CTL2 -0.18 ! |
|
|
ATOM H14X HAL2 0.09 ! H14X---C314--H14Y
|
|
ATOM H14Y HAL2 0.09 ! |
|
|
GROUP ! |
|
|
ATOM C315 CTL2 -0.18 ! |
|
|
ATOM H15X HAL2 0.09 ! H15X---C315--H15Y
|
|
ATOM H15Y HAL2 0.09 ! |
|
|
GROUP ! |
|
|
ATOM C316 CTL2 -0.18 ! |
|
|
ATOM H16X HAL2 0.09 ! H16X---C316--H16Y
|
|
ATOM H16Y HAL2 0.09 ! |
|
|
GROUP ! |
|
|
ATOM C317 CTL2 -0.18 ! |
|
|
ATOM H17X HAL2 0.09 ! H17X---C317--H17Y
|
|
ATOM H17Y HAL2 0.09 ! |
|
|
GROUP ! |
|
|
ATOM C318 CTL3 -0.27 ! |
|
|
ATOM H18X HAL3 0.09 ! H18X---C318--H18Y
|
|
ATOM H18Y HAL3 0.09 ! |
|
|
ATOM H18Z HAL3 0.09 ! H18Z
|
|
|
|
! Polar Head
|
|
BOND N C13 N C14 N C15
|
|
BOND C13 H13A C13 H13B C13 H13C
|
|
BOND C14 H14A C14 H14B C14 H14C
|
|
BOND C15 H15A C15 H15B C15 H15C
|
|
BOND N C12
|
|
BOND C12 H12A C12 H12B C12 C11
|
|
BOND C11 H11A C11 H11B C11 O12 O11 C1
|
|
BOND O12 P P O11 P O13 P O14
|
|
! Glycerol Backbone
|
|
BOND C1 HA C1 HB C1 C2
|
|
BOND C2 HS C2 C3 C2 O21
|
|
BOND C3 HX C3 HY C3 O31
|
|
! Chain from C2
|
|
BOND O21 C21
|
|
BOND C21 C22
|
|
DOUBLE C21 O22
|
|
BOND C22 H2R C22 H2S C22 C23
|
|
BOND C23 H3R C23 H3S C23 C24
|
|
BOND C24 H4R C24 H4S C24 C25
|
|
BOND C25 H5R C25 H5S C25 C26
|
|
BOND C26 H6R C26 H6S C26 C27
|
|
BOND C27 H7R C27 H7S C27 C28
|
|
BOND C28 H8R C28 H8S C28 C29
|
|
BOND C29 H91
|
|
DOUBLE C29 C210
|
|
BOND C210 H101 C210 C211
|
|
BOND C211 H11R C211 H11S C211 C212
|
|
BOND C212 H12R C212 H12S C212 C213
|
|
BOND C213 H13R C213 H13S C213 C214
|
|
BOND C214 H14R C214 H14S C214 C215
|
|
BOND C215 H15R C215 H15S C215 C216
|
|
BOND C216 H16R C216 H16S C216 C217
|
|
BOND C217 H17R C217 H17S C217 C218
|
|
BOND C218 H18R C218 H18S C218 H18T
|
|
! Chain From C3
|
|
BOND O31 C31
|
|
BOND C31 C32
|
|
DOUBLE C31 O32
|
|
BOND C32 H2X C32 H2Y C32 C33
|
|
BOND C33 H3X C33 H3Y C33 C34
|
|
BOND C34 H4X C34 H4Y C34 C35
|
|
BOND C35 H5X C35 H5Y C35 C36
|
|
BOND C36 H6X C36 H6Y C36 C37
|
|
BOND C37 H7X C37 H7Y C37 C38
|
|
BOND C38 H8X C38 H8Y C38 C39
|
|
BOND C39 H9X C39 H9Y C39 C310
|
|
BOND C310 H10X C310 H10Y C310 C311
|
|
BOND C311 H11X C311 H11Y C311 C312
|
|
BOND C312 H12X C312 H12Y C312 C313
|
|
BOND C313 H13X C313 H13Y C313 C314
|
|
BOND C314 H14X C314 H14Y C314 C315
|
|
BOND C315 H15X C315 H15Y C315 C316
|
|
BOND C316 H16X C316 H16Y C316 C317
|
|
BOND C317 H17X C317 H17Y C317 C318
|
|
BOND C318 H18X C318 H18Y C318 H18Z
|
|
IMPR C21 O21 C22 O22 C31 O31 C32 O32
|
|
!IC table from IC generate, geometry is guessed
|
|
IC C13 N C12 C11 1.5025 109.38 -75.54 119.27 1.5529
|
|
IC C13 C12 *N C14 1.5025 109.38 118.57 109.88 1.5014
|
|
IC C13 C12 *N C15 1.5025 109.38 -120.06 111.03 1.4969
|
|
IC C11 N *C12 H12A 1.5529 119.27 -122.46 108.90 1.0813
|
|
IC C11 N *C12 H12B 1.5529 119.27 122.46 108.90 1.0813
|
|
IC C14 N C13 H13A 1.5014 108.14 54.63 112.42 1.0793
|
|
IC H13A N *C13 H13B 1.0793 112.42 124.95 112.66 1.0787
|
|
IC H13A N *C13 H13C 1.0793 112.42 -117.33 109.87 1.0973
|
|
IC C13 N C14 H14A 1.5025 108.14 179.71 112.53 1.0782
|
|
IC H14A N *C14 H14B 1.0782 112.53 -117.73 109.58 1.0984
|
|
IC H14A N *C14 H14C 1.0782 112.53 124.81 112.18 1.0792
|
|
IC C13 N C15 H15A 1.5025 108.78 58.26 110.07 1.0842
|
|
IC H15A N *C15 H15B 1.0842 110.07 119.38 111.02 1.0824
|
|
IC H15A N *C15 H15C 1.0842 110.07 -119.39 110.90 1.0828
|
|
IC N C12 C11 O12 1.5261 119.27 61.50 111.44 1.4207
|
|
IC O12 C12 *C11 H11A 1.4207 111.44 -127.11 110.31 1.1153
|
|
IC O12 C12 *C11 H11B 1.5529 119.27 122.46 108.90 1.0813
|
|
IC C12 C11 O12 P 1.5529 111.44 -110.28 123.53 1.5856
|
|
IC C11 O12 P O11 1.4207 123.53 -117.07 102.54 1.5781
|
|
IC O11 O12 *P O13 1.5781 102.54 -116.75 105.99 1.4757
|
|
IC O11 O12 *P O14 1.5781 102.54 117.14 108.09 1.4794
|
|
IC O12 P O11 C1 1.5856 102.54 47.49 122.31 1.4299
|
|
IC P O11 C1 C2 1.5781 122.31 -121.63 111.37 1.5551
|
|
IC C2 O11 *C1 HA 1.5551 111.37 -121.22 112.98 1.1162
|
|
IC C2 O11 *C1 HB 1.5529 119.27 122.46 108.90 1.0813
|
|
IC O11 C1 C2 O21 1.4299 111.37 167.62 109.06 1.4416
|
|
IC O21 C1 *C2 C3 1.4416 109.06 -120.10 112.09 1.5542
|
|
IC C3 C1 *C2 HS 1.5542 112.09 -117.49 108.37 1.1164
|
|
IC C1 C2 O21 C21 1.5551 109.06 75.28 114.44 1.3230
|
|
IC C2 O21 C21 C22 1.4416 114.44 -169.77 110.64 1.5347
|
|
IC C22 O21 *C21 O22 1.5347 110.64 178.85 126.03 1.2164
|
|
IC O21 C21 C22 C23 1.3230 110.64 8.34 115.21 1.5530
|
|
IC C23 C21 *C22 H2R 1.5530 115.21 -122.63 106.55 1.1097
|
|
IC C23 C21 *C22 H2S 1.5529 119.27 122.46 108.90 1.0813
|
|
IC C1 C2 C3 O31 1.5551 112.09 -164.18 111.18 1.4463
|
|
IC O31 C2 *C3 HX 1.4463 111.18 -123.28 107.24 1.1146
|
|
IC O31 C2 *C3 HY 1.5529 119.27 122.46 108.90 1.0813
|
|
IC C2 C3 O31 C31 1.5542 111.18 -171.35 113.07 1.3278
|
|
IC C3 O31 C31 C32 1.4463 113.07 -168.42 109.99 1.5299
|
|
IC C32 O31 *C31 O32 1.5299 109.99 176.32 125.54 1.2191
|
|
IC O31 C31 C32 C33 1.3278 109.99 -122.12 112.51 1.5448
|
|
IC C33 C31 *C32 H2X 1.5448 112.51 -119.13 105.91 1.1108
|
|
IC C33 C31 *C32 H2Y 1.5192 121.35 123.34 106.97 1.1128
|
|
IC C21 C22 C23 C24 1.5285 113.04 -70.28 113.21 1.5360
|
|
IC C24 C22 *C23 H3R 1.5360 113.21 -119.83 108.42 1.1148
|
|
IC C24 C22 *C23 H3S 1.5396 113.52 -123.43 110.53 1.1101
|
|
IC C22 C23 C24 C25 1.5450 113.21 -172.34 113.68 1.5399
|
|
IC C25 C23 *C24 H4R 1.5399 113.68 120.91 108.91 1.1136
|
|
IC C25 C23 *C24 H4S 1.5396 113.52 -123.43 110.53 1.1101
|
|
IC C23 C24 C25 C26 1.5360 113.68 -56.95 113.57 1.5353
|
|
IC C26 C24 *C25 H5R 1.5353 113.57 121.41 108.70 1.1129
|
|
IC C26 C24 *C25 H5S 1.5396 113.52 -123.43 110.53 1.1101
|
|
IC C24 C25 C26 C27 1.5399 113.57 -173.39 113.79 1.5375
|
|
IC C27 C25 *C26 H6R 1.5375 113.79 122.09 109.21 1.1127
|
|
IC C27 C25 *C26 H6S 1.5396 113.52 -123.43 110.53 1.1101
|
|
IC C25 C26 C27 C28 1.5353 113.79 177.45 113.35 1.5458
|
|
IC C28 C26 *C27 H7R 1.5458 113.35 119.87 108.07 1.1139
|
|
IC C28 C26 *C27 H7S 1.5396 113.52 -123.43 110.53 1.1101
|
|
IC C26 C27 C28 C29 1.5375 113.35 67.78 114.46 1.5115
|
|
IC C29 C27 *C28 H8R 1.5115 114.46 121.34 107.89 1.1131
|
|
IC C29 C27 *C28 H8S 1.5396 113.52 -123.43 110.53 1.1101
|
|
IC C27 C28 C29 C210 1.5458 114.46 180.00 126.91 1.3502
|
|
IC C210 C28 *C29 H91 1.3502 126.91 -178.81 114.69 1.1010
|
|
IC C28 C29 C210 C211 1.5115 126.91 0.00 126.69 1.5092 !cis db
|
|
IC C211 C29 *C210 H101 1.5099 126.94 -177.42 118.69 1.1018
|
|
IC C29 C210 C211 C212 1.3502 126.69 180.00 111.86 1.5417
|
|
IC C212 C210 *C211 H11R 1.5396 113.52 -123.43 110.53 1.1101
|
|
IC C212 C210 *C211 H11S 1.5097 125.28 121.00 119.65 1.1004
|
|
IC C210 C211 C212 C213 1.5092 111.86 180.00 113.99 1.5334
|
|
IC C213 C211 *C212 H12R 1.5396 113.52 -123.43 110.53 1.1101
|
|
IC C213 C211 *C212 H12S 1.5097 125.28 121.00 119.65 1.1004
|
|
IC C211 C212 C213 C214 1.5417 113.99 180.00 111.46 1.5365
|
|
IC C214 C212 *C213 H13R 1.5396 113.52 -123.43 110.53 1.1101
|
|
IC C214 C212 *C213 H13S 1.5097 125.28 121.00 119.65 1.1004
|
|
IC C212 C213 C214 C215 1.5334 111.46 180.00 114.22 1.5376
|
|
IC C215 C213 *C214 H14R 1.5396 113.52 -123.43 110.53 1.1101
|
|
IC C215 C213 *C214 H14S 1.5097 125.28 121.00 119.65 1.1004
|
|
IC C213 C214 C215 C216 1.5365 114.22 180.00 114.97 1.5385
|
|
IC C216 C214 *C215 H15R 1.5396 113.52 -123.43 110.53 1.1101
|
|
IC C216 C214 *C215 H15S 1.5097 125.28 121.00 119.65 1.1004
|
|
IC C214 C215 C216 C217 1.5376 114.97 180.00 113.95 1.5347
|
|
IC C217 C215 *C216 H16R 1.5396 113.52 -123.43 110.53 1.1101
|
|
IC C217 C215 *C216 H16S 1.5097 125.28 121.00 119.65 1.1004
|
|
IC C215 C216 C217 C218 1.5385 113.95 180.00 113.05 1.5311
|
|
IC C218 C216 *C217 H17R 1.5396 113.52 -123.43 110.53 1.1101
|
|
IC C218 C216 *C217 H17S 1.5097 125.28 121.00 119.65 1.1004
|
|
IC C216 C217 C218 H18R 1.5347 113.05 180.00 110.58 1.1110
|
|
IC H18R C217 *C218 H18S 1.5396 113.52 -123.43 110.53 1.1101
|
|
IC H18R C217 *C218 H18T 1.5097 125.28 121.00 119.65 1.1004
|
|
IC C31 C32 C33 C34 1.5405 116.85 180.00 126.13 1.5951
|
|
IC C34 C32 *C33 H3X 1.5410 113.36 -119.96 111.74 1.1148
|
|
IC C34 C32 *C33 H3Y 1.5192 121.35 121.00 106.97 1.1128
|
|
IC C32 C33 C34 C35 1.6060 126.13 180.00 113.36 1.5410
|
|
IC C35 C33 *C34 H4X 1.5396 113.52 -123.43 110.53 1.1101
|
|
IC C35 C33 *C34 H4Y 1.5192 121.35 121.00 106.97 1.1128
|
|
IC C33 C34 C35 C36 1.5951 113.36 180.00 113.52 1.5396
|
|
IC C36 C34 *C35 H5X 1.5396 113.52 -123.43 110.53 1.1101
|
|
IC C36 C34 *C35 H5Y 1.5192 121.35 123.34 106.97 1.1128
|
|
IC C34 C35 C36 C37 1.5410 113.52 180.00 114.47 1.5397
|
|
IC C37 C35 *C36 H6X 1.5396 113.52 -123.43 110.53 1.1101
|
|
IC C37 C35 *C36 H6Y 1.5192 121.35 123.34 106.97 1.1128
|
|
IC C35 C36 C37 C38 1.5396 114.47 180.00 113.41 1.5386
|
|
IC C38 C36 *C37 H7X 1.5396 113.52 -123.43 110.53 1.1101
|
|
IC C38 C36 *C37 H7Y 1.5192 121.35 123.34 106.97 1.1128
|
|
IC C36 C37 C38 C39 1.5397 113.41 180.00 113.71 1.5382
|
|
IC C39 C37 *C38 H8X 1.5396 113.52 -123.43 110.53 1.1101
|
|
IC C39 C37 *C38 H8Y 1.5192 121.35 123.34 106.97 1.1128
|
|
IC C37 C38 C39 C310 1.5386 113.71 180.00 113.75 1.5392
|
|
IC C310 C38 *C39 H9X 1.5396 113.52 -123.43 110.53 1.1101
|
|
IC C310 C38 *C39 H9Y 1.5192 121.35 123.34 106.97 1.1128
|
|
IC C38 C39 C310 C311 1.5382 113.75 180.00 114.19 1.5353
|
|
IC C311 C39 *C310 H10X 1.5396 113.52 -123.43 110.53 1.1101
|
|
IC C311 C39 *C310 H10Y 1.5192 121.35 123.34 106.97 1.1128
|
|
IC C39 C310 C311 C312 1.5392 114.19 180.00 112.28 1.5347
|
|
IC C312 C310 *C311 H11X 1.5396 113.52 -123.43 110.53 1.1101
|
|
IC C312 C310 *C311 H11Y 1.5192 121.35 123.34 106.97 1.1128
|
|
IC C310 C311 C312 C313 1.5353 112.28 180.00 113.98 1.5367
|
|
IC C313 C311 *C312 H12X 1.5396 113.52 -123.43 110.53 1.1101
|
|
IC C313 C311 *C312 H12Y 1.5192 121.35 123.34 106.97 1.1128
|
|
IC C311 C312 C313 C314 1.5347 113.98 180.00 113.72 1.5377
|
|
IC C314 C312 *C313 H13X 1.5396 113.52 -123.43 110.53 1.1101
|
|
IC C314 C312 *C313 H13Y 1.5192 121.35 123.34 106.97 1.1128
|
|
IC C312 C313 C314 C315 1.5367 113.72 180.00 113.85 1.5357
|
|
IC C315 C313 *C314 H14X 1.5396 113.52 -123.43 110.53 1.1101
|
|
IC C315 C313 *C314 H14Y 1.5192 121.35 123.34 106.97 1.1128
|
|
IC C313 C314 C315 C316 1.5377 113.85 180.00 111.81 1.5374
|
|
IC C316 C314 *C315 H15X 1.5396 113.52 -123.43 110.53 1.1101
|
|
IC C316 C314 *C315 H15Y 1.5192 121.35 123.34 106.97 1.1128
|
|
IC C314 C315 C316 C317 1.5357 111.81 180.00 114.29 1.5985
|
|
IC C317 C315 *C316 H16X 1.5396 113.52 -123.43 110.53 1.1101
|
|
IC C317 C315 *C316 H16Y 1.5192 121.35 123.34 106.97 1.1128
|
|
IC C315 C316 C317 C318 1.5374 114.29 180.00 130.92 1.5745
|
|
IC C318 C316 *C317 H17X 1.5396 113.52 -123.43 110.53 1.1101
|
|
IC C318 C316 *C317 H17Y 1.5192 121.35 123.34 106.97 1.1128
|
|
IC C316 C317 C318 H18X 1.5985 130.92 180.00 110.90 1.1113
|
|
IC H18X C317 *C318 H18Y 1.5396 113.52 -123.43 110.53 1.1101
|
|
IC H18X C317 *C318 H18Z 1.5192 121.35 123.34 106.97 1.1128
|
|
|
|
RESI DAPC 0.00 ! 2,3-diarachidonyl-D-glycero-1-phosphatidylcholine (20:4 20:4 PC)
|
|
!
|
|
! R1 - CH2
|
|
! |
|
|
! R2 - CH
|
|
! | (-) (+)
|
|
! CH2 - PO4 - CH2 - CH2 - N-(CH3)3
|
|
!
|
|
! Polar Head and glycerol backbone
|
|
!
|
|
GROUP ! H15B
|
|
ATOM N NTL -0.60 ! |
|
|
ATOM C12 CTL2 -0.10 ! H15A-C15-H15C
|
|
ATOM H12A HL 0.25 ! |
|
|
ATOM H12B HL 0.25 ! H13B | H14A
|
|
ATOM C13 CTL5 -0.35 ! | | |
|
|
ATOM H13A HL 0.25 ! H13A-C13----N----C14-H14B (+)
|
|
ATOM H13B HL 0.25 ! | | |
|
|
ATOM H13C HL 0.25 ! H13C | H14C
|
|
ATOM C14 CTL5 -0.35 ! |
|
|
ATOM H14A HL 0.25 ! |
|
|
ATOM H14B HL 0.25 ! | alpha6
|
|
ATOM H14C HL 0.25 ! |
|
|
ATOM C15 CTL5 -0.35 ! |
|
|
ATOM H15A HL 0.25 ! H12A--C12---H12B
|
|
ATOM H15B HL 0.25 ! |
|
|
ATOM H15C HL 0.25 ! |
|
|
GROUP ! | alpha5
|
|
ATOM C11 CTL2 -0.08 ! |
|
|
ATOM H11A HAL2 0.09 ! H11A--C11---H11B
|
|
ATOM H11B HAL2 0.09 ! | alpha4
|
|
ATOM P PL 1.50 ! (-) O13 O12
|
|
ATOM O13 O2L -0.78 ! \ / alpha3
|
|
ATOM O14 O2L -0.78 ! P (+)
|
|
ATOM O12 OSLP -0.57 ! / \ alpha2
|
|
ATOM O11 OSLP -0.57 ! (-) O14 O11
|
|
ATOM C1 CTL2 -0.08 ! | alpha1
|
|
ATOM HA HAL2 0.09 ! HA---C1---HB
|
|
ATOM HB HAL2 0.09 ! | theta1
|
|
GROUP ! |
|
|
ATOM C2 CTL1 0.17 ! HS---C2--------------
|
|
ATOM HS HAL1 0.09 ! | beta1 |
|
|
ATOM O21 OSL -0.49 ! O22 O21 theta3
|
|
ATOM C21 CL 0.90 ! \\ / beta2 |
|
|
ATOM O22 OBL -0.63 ! C21 |
|
|
ATOM C22 CTL2 -0.22 ! | beta3 |
|
|
ATOM H2R HAL2 0.09 ! H2R---C22---H2S |
|
|
ATOM H2S HAL2 0.09 ! | |
|
|
GROUP ! | beta4 |
|
|
ATOM C3 CTL2 0.08 ! | |
|
|
ATOM HX HAL2 0.09 ! | HX---C3---HY
|
|
ATOM HY HAL2 0.09 ! | | gamma1
|
|
ATOM O31 OSL -0.49 ! | O32 O31
|
|
ATOM C31 CL 0.90 ! | \\ / gamma2
|
|
ATOM O32 OBL -0.63 ! | C31
|
|
ATOM C32 CTL2 -0.22 ! | | gamma3
|
|
ATOM H2X HAL2 0.09 ! | H2X---C32---H2Y
|
|
ATOM H2Y HAL2 0.09 ! | |
|
|
GROUP ! | | gamma4
|
|
ATOM C23 CTL2 -0.18 ! | !
|
|
ATOM H3R HAL2 0.09 ! H3R---C23---H3S !
|
|
ATOM H3S HAL2 0.09 ! | !
|
|
GROUP ! | !
|
|
ATOM C24 CTL2 -0.18 ! | !
|
|
ATOM H4R HAL2 0.09 ! H4R---C24---H4S !
|
|
ATOM H4S HAL2 0.09 ! | !
|
|
GROUP ! | !
|
|
ATOM C25 CEL1 -0.15 ! | !
|
|
ATOM H5R HEL1 0.15 ! H5R---C25 !
|
|
GROUP ! || !
|
|
ATOM C26 CEL1 -0.15 ! || !
|
|
ATOM H6R HEL1 0.15 ! H6R---C26 !
|
|
GROUP ! | !
|
|
ATOM C27 CTL2 -0.18 ! | !
|
|
ATOM H7R HAL2 0.09 ! H7R---C27--H7S !
|
|
ATOM H7S HAL2 0.09 ! | !
|
|
GROUP ! | !
|
|
ATOM C28 CEL1 -0.15 ! | !
|
|
ATOM H8R HEL1 0.15 ! H8R---C28 !
|
|
GROUP ! || !
|
|
ATOM C29 CEL1 -0.15 ! || !
|
|
ATOM H9R HEL1 0.15 ! H9R---C29 !
|
|
GROUP ! | !
|
|
ATOM C210 CTL2 -0.18 ! | !
|
|
ATOM H10R HAL2 0.09 ! | !
|
|
ATOM H10S HAL2 0.09 ! H10R---C210--H10S !
|
|
GROUP ! | !
|
|
ATOM C211 CEL1 -0.15 ! | !
|
|
ATOM H11R HEL1 0.15 ! H11R---C211 !
|
|
GROUP ! || !
|
|
ATOM C212 CEL1 -0.15 ! || !
|
|
ATOM H12R HEL1 0.15 ! H12R---C212 !
|
|
GROUP ! | !
|
|
ATOM C213 CTL2 -0.18 ! | !
|
|
ATOM H13R HAL2 0.09 ! H13R---C213---H13S !
|
|
ATOM H13S HAL2 0.09 ! | !
|
|
GROUP ! | !
|
|
ATOM C214 CEL1 -0.15 ! | !
|
|
ATOM H14R HEL1 0.15 ! H14R---C214 !
|
|
GROUP ! || !
|
|
ATOM C215 CEL1 -0.15 ! || !
|
|
ATOM H15R HEL1 0.15 ! H15R---C215 !
|
|
GROUP ! | !
|
|
ATOM C216 CTL2 -0.18 ! | !
|
|
ATOM H16R HAL2 0.09 ! H16R---C216--H16S !
|
|
ATOM H16S HAL2 0.09 ! | !
|
|
GROUP ! | !
|
|
ATOM C217 CTL2 -0.18 ! | !
|
|
ATOM H17R HAL2 0.09 ! H17R---C217--H17S !
|
|
ATOM H17S HAL2 0.09 ! | !
|
|
GROUP ! | !
|
|
ATOM C218 CTL2 -0.18 ! | !
|
|
ATOM H18R HAL2 0.09 ! H18R---C218--H18S !
|
|
ATOM H18S HAL2 0.09 ! | !
|
|
GROUP ! | !
|
|
ATOM C219 CTL2 -0.18 ! | !
|
|
ATOM H19R HAL2 0.09 ! H19R---C219--H19S !
|
|
ATOM H19S HAL2 0.09 ! | !
|
|
GROUP ! | !
|
|
ATOM C220 CTL3 -0.27 ! | !
|
|
ATOM H20R HAL3 0.09 ! H20R---C220--H20S !
|
|
ATOM H20S HAL3 0.09 ! | !
|
|
ATOM H20T HAL3 0.09 ! H20T !
|
|
GROUP ! |
|
|
ATOM C33 CTL2 -0.18 ! |
|
|
ATOM H3X HAL2 0.09 ! H3X---C33---H3Y
|
|
ATOM H3Y HAL2 0.09 ! |
|
|
GROUP ! |
|
|
ATOM C34 CTL2 -0.18 ! |
|
|
ATOM H4X HAL2 0.09 ! H4X---C34---H4Y
|
|
ATOM H4Y HAL2 0.09 ! |
|
|
GROUP ! |
|
|
ATOM C35 CEL1 -0.15 ! |
|
|
ATOM H5X HEL1 0.15 ! H5X---C35
|
|
GROUP ! ||
|
|
ATOM C36 CEL1 -0.15 ! ||
|
|
ATOM H6X HEL1 0.15 ! H6X---C36
|
|
GROUP ! |
|
|
ATOM C37 CTL2 -0.18 ! |
|
|
ATOM H7X HAL2 0.09 ! H7X---C37---H7Y
|
|
ATOM H7Y HAL2 0.09 ! |
|
|
GROUP ! |
|
|
ATOM C38 CEL1 -0.15 ! |
|
|
ATOM H8X HEL1 0.15 ! H8X---C38
|
|
GROUP ! ||
|
|
ATOM C39 CEL1 -0.15 ! ||
|
|
ATOM H9X HEL1 0.15 ! H9X---C39
|
|
GROUP ! |
|
|
ATOM C310 CTL2 -0.18 ! |
|
|
ATOM H10X HAL2 0.09 ! |
|
|
ATOM H10Y HAL2 0.09 ! H10X---C310--H10Y
|
|
GROUP ! |
|
|
ATOM C311 CEL1 -0.15 ! |
|
|
ATOM H11X HEL1 0.15 ! H11X---C311
|
|
GROUP ! ||
|
|
ATOM C312 CEL1 -0.15 ! ||
|
|
ATOM H12X HEL1 0.15 ! H12X---C312
|
|
GROUP ! |
|
|
ATOM C313 CTL2 -0.18 ! |
|
|
ATOM H13X HAL2 0.09 ! H13X---C313---H13Y
|
|
ATOM H13Y HAL2 0.09 ! |
|
|
GROUP ! |
|
|
ATOM C314 CEL1 -0.15 ! |
|
|
ATOM H14X HEL1 0.15 ! H14X---C314
|
|
GROUP ! ||
|
|
ATOM C315 CEL1 -0.15 ! ||
|
|
ATOM H15X HEL1 0.15 ! H15X---C315
|
|
GROUP ! |
|
|
ATOM C316 CTL2 -0.18 ! |
|
|
ATOM H16X HAL2 0.09 ! H16X---C316---H16Y
|
|
ATOM H16Y HAL2 0.09 ! |
|
|
GROUP ! |
|
|
ATOM C317 CTL2 -0.18 ! |
|
|
ATOM H17X HAL2 0.09 ! H17X---C317--H17Y
|
|
ATOM H17Y HAL2 0.09 ! |
|
|
GROUP ! |
|
|
ATOM C318 CTL2 -0.18 ! |
|
|
ATOM H18X HAL2 0.09 ! H18X---C318--H18Y
|
|
ATOM H18Y HAL2 0.09 ! |
|
|
GROUP ! |
|
|
ATOM C319 CTL2 -0.18 ! |
|
|
ATOM H19X HAL2 0.09 ! H19X---C319--H19Y
|
|
ATOM H19Y HAL2 0.09 ! |
|
|
GROUP ! |
|
|
ATOM C320 CTL3 -0.27 ! |
|
|
ATOM H20X HAL3 0.09 ! H20X---C320--H20Y
|
|
ATOM H20Y HAL3 0.09 ! |
|
|
ATOM H20Z HAL3 0.09 ! H20Z
|
|
! Polar Head
|
|
BOND N C13 N C14 N C15
|
|
BOND C13 H13A C13 H13B C13 H13C
|
|
BOND C14 H14A C14 H14B C14 H14C
|
|
BOND C15 H15A C15 H15B C15 H15C
|
|
BOND N C12
|
|
BOND C12 H12A C12 H12B C12 C11
|
|
BOND C11 H11A C11 H11B C11 O12 O11 C1
|
|
BOND O12 P P O11 P O13 P O14
|
|
! Glycerol Backbone
|
|
BOND C1 HA C1 HB C1 C2
|
|
BOND C2 HS C2 C3 C2 O21
|
|
BOND C3 HX C3 HY C3 O31
|
|
! Chain from C2
|
|
BOND C21 O21 C21 C22
|
|
DOUBLE C21 O22
|
|
BOND C22 C23 C22 H2R C22 H2S
|
|
BOND C23 C24 C23 H3R C23 H3S
|
|
BOND C24 C25 C24 H4R C24 H4S
|
|
DOUBLE C25 C26
|
|
BOND C25 H5R
|
|
BOND C26 C27 C26 H6R
|
|
BOND C27 C28 C27 H7R C27 H7S
|
|
DOUBLE C28 C29
|
|
BOND C28 H8R
|
|
BOND C29 C210 C29 H9R
|
|
BOND C210 C211 C210 H10R C210 H10S
|
|
DOUBLE C211 C212
|
|
BOND C211 H11R
|
|
BOND C212 C213 C212 H12R
|
|
BOND C213 C214 C213 H13R C213 H13S
|
|
DOUBLE C214 C215
|
|
BOND C214 H14R
|
|
BOND C215 C216 C215 H15R
|
|
BOND C216 C217 C216 H16R C216 H16S
|
|
BOND C217 C218 C217 H17R C217 H17S
|
|
BOND C218 C219 C218 H18R C218 H18S
|
|
BOND C219 C220 C219 H19R C219 H19S
|
|
BOND C220 H20T C220 H20R C220 H20S
|
|
! Chain From C3
|
|
BOND C31 O31 C31 C32
|
|
DOUBLE C31 O32
|
|
BOND C32 C33 C32 H2X C32 H2Y
|
|
BOND C33 C34 C33 H3X C33 H3Y
|
|
BOND C34 C35 C34 H4X C34 H4Y
|
|
DOUBLE C35 C36
|
|
BOND C35 H5X
|
|
BOND C36 C37 C36 H6X
|
|
BOND C37 C38 C37 H7X C37 H7Y
|
|
DOUBLE C38 C39
|
|
BOND C38 H8X
|
|
BOND C39 C310 C39 H9X
|
|
BOND C310 C311 C310 H10X C310 H10Y
|
|
DOUBLE C311 C312
|
|
BOND C311 H11X
|
|
BOND C312 C313 C312 H12X
|
|
BOND C313 C314 C313 H13X C313 H13Y
|
|
DOUBLE C314 C315
|
|
BOND C314 H14X
|
|
BOND C315 C316 C315 H15X
|
|
BOND C316 C317 C316 H16X C316 H16Y
|
|
BOND C317 C318 C317 H17X C317 H17Y
|
|
BOND C318 C319 C318 H18X C318 H18Y
|
|
BOND C319 C320 C319 H19X C319 H19Y
|
|
BOND C320 H20Z C320 H20X C320 H20Y
|
|
IMPR C21 O21 C22 O22 C31 O31 C32 O32
|
|
!IC table from IC generate, geometry is guessed
|
|
IC C13 N C12 C11 1.5005 109.34 -51.82 118.22 1.5547
|
|
IC C13 C12 *N C14 1.5005 109.34 -118.51 109.64 1.4974
|
|
IC C13 C12 *N C15 1.5005 109.34 119.15 110.24 1.4962
|
|
IC C11 N *C12 H12A 1.5547 118.22 -125.67 110.33 1.0793
|
|
IC H12A N *C12 H12B 1.0793 110.33 -115.76 109.23 1.0957
|
|
IC C14 N C13 H13A 1.4974 108.23 61.00 111.38 1.0960
|
|
IC H13A N *C13 H13B 1.0960 111.38 -124.27 114.13 1.0734
|
|
IC H13A N *C13 H13C 1.0960 111.38 111.83 109.59 1.0927
|
|
IC C13 N C14 H14A 1.5005 108.23 -179.66 111.63 1.0810
|
|
IC H14A N *C14 H14B 1.0810 111.63 -121.80 110.90 1.0819
|
|
IC H14A N *C14 H14C 1.0810 111.63 119.75 109.60 1.0881
|
|
IC C13 N C15 H15A 1.5005 108.46 -179.84 111.45 1.0808
|
|
IC H15A N *C15 H15B 1.0808 111.45 -119.41 109.20 1.0866
|
|
IC H15A N *C15 H15C 1.0808 111.45 121.80 110.97 1.0815
|
|
IC N C12 C11 O12 1.5273 118.22 69.62 111.90 1.4262
|
|
IC O12 C12 *C11 H11A 1.4262 111.90 -121.72 110.21 1.1107
|
|
IC H11A C12 *C11 H11B 1.1107 110.21 -116.97 108.97 1.1164
|
|
IC C12 C11 O12 P 1.5547 111.90 56.58 119.25 1.5954
|
|
IC C11 O12 P O11 1.4262 119.25 125.38 103.46 1.5769
|
|
IC O11 O12 *P O13 1.5769 103.46 -117.59 108.11 1.4797
|
|
IC O11 O12 *P O14 1.5769 103.46 116.77 106.20 1.4775
|
|
IC O12 P O11 C1 1.5954 103.46 33.43 121.47 1.4291
|
|
IC P O11 C1 C2 1.5769 121.47 146.27 110.07 1.5526
|
|
IC C2 O11 *C1 HA 1.5526 110.07 -121.29 113.08 1.1166
|
|
IC HA O11 *C1 HB 1.1166 113.08 -120.24 108.73 1.1132
|
|
IC O11 C1 C2 C3 1.4291 110.07 37.91 111.11 1.5544
|
|
IC C3 C1 *C2 O21 1.5544 111.11 119.78 110.70 1.4395
|
|
IC C3 C1 *C2 HS 1.5544 111.11 -117.46 108.81 1.1157
|
|
IC C1 C2 O21 C21 1.5526 110.70 72.82 115.87 1.3174
|
|
IC C2 O21 C21 C22 1.4395 115.87 179.18 109.41 1.5329
|
|
IC C22 O21 *C21 O22 1.5329 109.41 -178.52 126.45 1.2180
|
|
IC O21 C21 C22 C23 1.3174 109.41 180.00 113.78 1.5483
|
|
IC C23 C21 *C22 H2R 1.5483 113.78 -121.17 107.02 1.1096
|
|
IC C23 C21 *C22 H2S 1.5483 113.78 122.25 107.54 1.1088
|
|
IC C1 C2 C3 O31 1.5526 111.11 179.84 110.78 1.4471
|
|
IC O31 C2 *C3 HX 1.4471 110.78 -122.23 106.07 1.1170
|
|
IC HX C2 *C3 HY 1.1170 106.07 -116.50 109.11 1.1127
|
|
IC C2 C3 O31 C31 1.5544 110.78 -158.57 113.91 1.3265
|
|
IC C3 O31 C31 C32 1.4471 113.91 178.20 108.97 1.5287
|
|
IC C32 O31 *C31 O32 1.5287 108.97 178.94 125.84 1.2167
|
|
IC O31 C31 C32 C33 1.3265 108.97 180.00 111.97 1.5453
|
|
IC C33 C31 *C32 H2X 1.5453 111.97 -120.94 107.50 1.1090
|
|
IC C33 C31 *C32 H2Y 1.5453 111.97 121.71 108.29 1.1085
|
|
IC C21 C22 C23 C24 1.5329 113.78 180.00 112.27 1.5435
|
|
IC C24 C22 *C23 H3R 1.5435 112.27 -122.24 109.63 1.1133
|
|
IC C24 C22 *C23 H3S 1.5435 112.27 120.06 108.89 1.1154
|
|
IC C22 C23 C24 C25 1.5483 112.27 180.00 115.67 1.5107
|
|
IC C25 C23 *C24 H4R 1.5107 115.67 -121.06 107.11 1.1144
|
|
IC C25 C23 *C24 H4S 1.5107 115.67 124.06 108.43 1.1128
|
|
IC C23 C24 C25 C26 1.5435 115.67 180.00 125.97 1.3453
|
|
IC C26 C24 *C25 H5R 1.3453 125.97 -176.85 115.39 1.1011
|
|
IC C24 C25 C26 C27 1.5107 125.97 0.00 125.28 1.5097 !cis db
|
|
IC C27 C25 *C26 H6R 1.5097 125.28 178.19 119.65 1.1004
|
|
IC C25 C26 C27 C28 1.3453 125.28 180.00 121.35 1.5192
|
|
IC C28 C26 *C27 H7R 1.5192 121.35 -124.15 108.68 1.1135
|
|
IC C28 C26 *C27 H7S 1.5192 121.35 123.34 106.97 1.1121
|
|
IC C26 C27 C28 C29 1.5097 121.35 180.00 132.80 1.3549
|
|
IC C29 C27 *C28 H8R 1.3549 132.80 -178.43 111.35 1.1010
|
|
IC C27 C28 C29 C210 1.5192 132.80 0.00 130.38 1.5115 !cis db
|
|
IC C210 C28 *C29 H9R 1.5115 130.38 178.53 117.07 1.1014
|
|
IC C28 C29 C210 C211 1.3549 130.38 180.00 111.80 1.5083
|
|
IC C211 C29 *C210 H10R 1.5192 121.35 -124.15 108.68 1.1135
|
|
IC C211 C29 *C210 H10S 1.5192 121.35 123.34 106.97 1.1128
|
|
IC C29 C210 C211 C212 1.5115 111.80 180.00 124.32 1.3436
|
|
IC C212 C210 *C211 H11R 1.3453 125.97 -176.85 115.39 1.1011
|
|
IC C210 C211 C212 C213 1.5083 124.32 0.00 125.45 1.5067 !cis db
|
|
IC C213 C211 *C212 H12R 1.5097 125.28 178.19 119.65 1.1004
|
|
IC C211 C212 C213 C214 1.3436 125.45 180.00 111.57 1.5090
|
|
IC C214 C212 *C213 H13R 1.5192 121.35 -124.15 108.68 1.1135
|
|
IC C214 C212 *C213 H13S 1.5192 121.35 123.34 106.97 1.1128
|
|
IC C212 C213 C214 C215 1.5067 111.57 180.00 126.10 1.3471
|
|
IC C215 C213 *C214 H14R 1.3453 125.97 -176.85 115.39 1.1011
|
|
IC C213 C214 C215 C216 1.5090 126.10 0.00 125.86 1.5091 !cis db
|
|
IC C216 C214 *C215 H15R 1.5097 125.28 178.19 119.65 1.1004
|
|
IC C214 C215 C216 C217 1.3471 125.86 180.00 113.25 1.5428
|
|
IC C217 C215 *C216 H16R 1.5192 121.35 -124.15 108.68 1.1135
|
|
IC C217 C215 *C216 H16S 1.5192 121.35 123.34 106.97 1.1128
|
|
IC C215 C216 C217 C218 1.5091 113.25 180.00 115.19 1.5395
|
|
IC C218 C216 *C217 H17R 1.5192 121.35 -124.15 108.68 1.1135
|
|
IC C218 C216 *C217 H17S 1.5192 121.35 123.34 106.97 1.1128
|
|
IC C216 C217 C218 C219 1.5428 115.19 180.00 113.95 1.5345
|
|
IC C219 C217 *C218 H18R 1.5192 121.35 -124.15 108.68 1.1135
|
|
IC C219 C217 *C218 H18S 1.5192 121.35 123.34 106.97 1.1128
|
|
IC C217 C218 C219 C220 1.5395 113.95 180.00 112.95 1.5309
|
|
IC C220 C218 *C219 H19R 1.5192 121.35 -124.15 108.68 1.1135
|
|
IC C220 C218 *C219 H19S 1.5192 121.35 123.34 106.97 1.1128
|
|
IC C218 C219 C220 H20T 1.5345 112.95 180.00 110.39 1.1115
|
|
IC H20T C219 *C220 H20R 1.5192 121.35 -124.15 108.68 1.1135
|
|
IC H20T C219 *C220 H20S 1.5192 121.35 123.34 106.97 1.1128
|
|
IC C31 C32 C33 C34 1.5287 111.97 180.00 112.58 1.5385
|
|
IC C34 C32 *C33 H3X 1.5385 112.58 -122.10 109.10 1.1140
|
|
IC C34 C32 *C33 H3Y 1.5385 112.58 121.05 109.26 1.1142
|
|
IC C32 C33 C34 C35 1.5453 112.58 180.00 110.80 1.5074
|
|
IC C35 C33 *C34 H4X 1.5074 110.80 -121.89 108.15 1.1141
|
|
IC C35 C33 *C34 H4Y 1.5074 110.80 121.81 109.29 1.1125
|
|
IC C33 C34 C35 C36 1.5385 110.80 180.00 124.10 1.3433
|
|
IC C36 C34 *C35 H5X 1.3433 124.10 174.75 116.37 1.1008
|
|
IC C34 C35 C36 C37 1.5074 124.10 0.00 125.00 1.5143 !cis db
|
|
IC C37 C35 *C36 H6X 1.5143 125.00 -174.44 119.05 1.1017
|
|
IC C35 C36 C37 C38 1.3433 125.00 180.00 117.59 1.5177
|
|
IC C38 C36 *C37 H7X 1.5177 117.59 -122.41 107.65 1.1123
|
|
IC C38 C36 *C37 H7Y 1.5177 117.59 123.72 109.79 1.1133
|
|
IC C36 C37 C38 C39 1.5143 117.59 180.00 126.89 1.3482
|
|
IC C39 C37 *C38 H8X 1.3482 126.89 179.60 114.90 1.1010
|
|
IC C37 C38 C39 C310 1.5177 126.89 0.00 126.25 1.5108 !cis db
|
|
IC C310 C38 *C39 H9X 1.5108 126.25 -179.63 118.76 1.1018
|
|
IC C38 C39 C310 C311 1.3482 126.25 180.00 114.73 1.5131
|
|
IC C311 C39 *C310 H10X 1.5177 117.59 -122.41 107.65 1.1123
|
|
IC C311 C39 *C310 H10Y 1.5177 117.59 123.72 109.79 1.1133
|
|
IC C39 C310 C311 C312 1.5108 114.73 180.00 127.49 1.3509
|
|
IC C312 C310 *C311 H11X 1.3482 126.89 179.60 114.90 1.1010
|
|
IC C310 C311 C312 C313 1.5131 127.49 0.00 126.92 1.5159 !cis db
|
|
IC C313 C311 *C312 H12X 1.5108 126.25 -179.63 118.76 1.1018
|
|
IC C311 C312 C313 C314 1.3509 126.92 180.00 118.29 1.5170
|
|
IC C314 C312 *C313 H13X 1.5177 117.59 -122.41 107.65 1.1123
|
|
IC C314 C312 *C313 H13Y 1.5177 117.59 123.72 109.79 1.1133
|
|
IC C312 C313 C314 C315 1.5159 118.29 180.00 127.41 1.3481
|
|
IC C315 C313 *C314 H14X 1.3509 126.92 180.00 118.29 1.5170
|
|
IC C313 C314 C315 C316 1.5170 127.41 0.00 125.25 1.5075 !cis db
|
|
IC C316 C314 *C315 H15X 1.5108 126.25 -179.63 118.76 1.1018
|
|
IC C314 C315 C316 C317 1.3481 125.25 180.00 113.42 1.5450
|
|
IC C317 C315 *C316 H16X 1.5177 117.59 -122.41 107.65 1.1123
|
|
IC C317 C315 *C316 H16Y 1.5177 117.59 123.72 109.79 1.1133
|
|
IC C315 C316 C317 C318 1.5075 113.42 180.00 116.08 1.5437
|
|
IC C318 C316 *C317 H17X 1.5177 117.59 -122.41 107.65 1.1123
|
|
IC C318 C316 *C317 H17Y 1.5177 117.59 123.72 109.79 1.1133
|
|
IC C316 C317 C318 C319 1.5450 116.08 180.00 116.10 1.6007
|
|
IC C319 C317 *C318 H18X 1.5177 117.59 -122.41 107.65 1.1123
|
|
IC C319 C317 *C318 H18Y 1.5177 117.59 123.72 109.79 1.1133
|
|
IC C317 C318 C319 C320 1.5437 116.10 180.00 132.00 1.5738
|
|
IC C320 C318 *C319 H19X 1.5177 117.59 -122.41 107.65 1.1123
|
|
IC C320 C318 *C319 H19Y 1.5177 117.59 123.72 109.79 1.1133
|
|
IC C318 C319 C320 H20Z 1.6007 132.00 -119.54 110.70 1.1112
|
|
IC H20Z C319 *C320 H20X 1.5177 117.59 -122.41 107.65 1.1123
|
|
IC H20Z C319 *C320 H20Y 1.5177 117.59 123.72 109.79 1.1133
|
|
|
|
END
|