* \\\\\\\ CHARMM36 All-Hydrogen Lipid Topology File ///////
* All comments and questions should be submitted to the
* parameter forum at the CHARMM website: www.charmm.org
*
36 1
AUTOGENERATE ANGLE DIHE
!updated 2016/8. see toppar_all.history.
!NOTE: Reordering of atoms in the choline region of the PC lipids as
!requried for the domain decomposition code in CHARMM. This will not
!change the energies/forces, but PSFs generated with the previous
!lipid toppar files may not work. To overcome this a toppar stream
!file, toppar_all36_lipid_orig_pc_atom_order.str, has been created
!which contains the original atom ordering. August 2012
!
!references
!
!Jeffery B. Klauda, Richard M. Venable, J. Alfredo Freites, Joseph
!W. O'Connor, Douglas J. Tobias, Carlos Mondragon-Ramirez, Igor
!Vorobyov, Alexander D. MacKerell, Jr. and Richard W. Pastor "Update of
!the CHARMM All-Atom Additive Force Field for Lipids: Validation on Six
!Lipid Types" J. Phys. Chem. B 2010, 114, 7830-7843
!
! PUFA Modifications
!Jeffery B. Klauda, Viviana Monje, Taehoon Kim, and Wonpil Im. "Improving
!the CHARMM Force Field for Polyunsaturated Fatty Acid Chains" J. Phys. Chem. B.
!2012 ASAP http://dx.doi.org/10.1021/jp304056p
!Atom nomenclature is based on that of Sundaralingan, M.,
!Ann. N.Y. Acad. Sci. USA, 195:324-355, 1972
!see lipid_convert.tgz for information on nomenclature conversion
!Renaming of atom types by Rick Venable due to switching to the
!nomenclature of Sundaralingan, M., Ann. N.Y. Acad. Sci. USA,
!195:324-355, 1972
!
!1) toppar_all36_lipid_oldxopc.str
!2) convert_lipid_c27_c36_xopc.str
!
!The above stream files have 1) the old definitions of DOPC
!and POPC, which replace the new definitions when used. The second
!stream file does a RENAME conversion, which allows old coord sets to
!be updated to the new "all36_lipid" convention.
MASS -1 HL 1.00800 H ! polar H (equivalent to protein H)
MASS -1 HCL 1.00800 H ! charged H for PE (equivalent to protein HC)
MASS -1 HOL 1.00800 H ! Nucleic acid phosphate hydroxyl proton
MASS -1 HAL1 1.00800 H ! alphatic proton
MASS -1 HAL2 1.00800 H ! alphatic proton
MASS -1 HAL3 1.00800 H ! alphatic proton
MASS -1 HEL1 1.00800 H ! for alkene; RHC=CR
MASS -1 HEL2 1.00800 H ! for alkene; H2C=CR. Currently unused.
MASS -1 HBL 1.00800 H ! POPS SER backbone H
MASS -1 CL 12.01100 C ! carbonyl C (acetic acid/methyl acetate)
MASS -1 CTL1 12.01100 C ! sp3 carbon with 1 H (-CH1-)
MASS -1 CTL2 12.01100 C ! carbon of methylene group (-CH2-)
MASS -1 CTL3 12.01100 C ! carbon of methyl group (-CH3)
MASS -1 CTL5 12.01100 C ! carbon of methyl group (-CH3) for tetramethylammonium
MASS -1 CEL1 12.01100 C ! for alkene; RHC=CR
MASS -1 CEL2 12.01100 C ! for alkene; H2C=CR. Currently unused.
MASS -1 CCL 12.01100 C ! for POPS
MASS -1 NTL 14.00700 N ! ammonium nitrogen
MASS -1 NH3L 14.00700 N ! nitrogen phosphatidylethanolamine
MASS -1 OBL 15.99940 O ! acetic acid carboxyl oxygen (e. to protein OB)
MASS -1 OCL 15.99940 O ! acetate oxygen
MASS -1 OSL 15.99940 O ! ester oxygen
MASS -1 O2L 15.99940 O ! Nucleic acid =O in phosphate or sulfate
MASS -1 OHL 15.99940 O ! Nucleic acid phosphate hydroxyl oxygen
MASS -1 OSLP 15.99940 O ! Phosphate oxygen, to avoid conflict with methylacetate type O
MASS -1 PL 30.97400 P ! phosphorus
MASS -1 SL 32.06000 S ! Sulfate sulfur
MASS -1 CRL1 12.01100 C ! sp3 carbon with 1 H on a ring (-CH1-) for sterols
MASS -1 CRL2 12.01100 C ! carbon of methylene group on a ring (-CH2-) for sterols
DEFA FIRS none LAST none
AUTOGENERATE ANGLES DIHEDRALS PATCH
RESI LPPC 0.00 ! deoxylysophosphatidylcholine
! 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 CTL2 -0.18 ! HR---C2----HS
ATOM HS HAL2 0.09 ! |
ATOM HR HAL2 0.09 ! |
GROUP ! |
ATOM C3 CTL2 0.08 ! HX---C3---HY
ATOM HX HAL2 0.09 ! |
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 !
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 HR C2 C3
BOND C3 HX C3 HY C3 O31
! 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 C31 O31 C32 O32
!IC table from IC generated, minimized geometry
IC C13 N C12 C11 1.5007 109.16 60.77 118.01 1.5532
IC C13 C12 *N C14 1.5007 109.16 118.95 109.93 1.4962
IC C13 C12 *N C15 1.5007 109.16 -118.66 109.79 1.4970
IC C12 N C13 H13A 1.5283 109.16 -176.25 113.90 1.0739
IC H13A N *C13 H13B 1.0739 113.90 -125.02 111.72 1.0902
IC H13A N *C13 H13C 1.0739 113.90 122.64 109.30 1.0955
IC C12 N C14 H14A 1.5283 109.93 -59.08 109.81 1.0869
IC H14A N *C14 H14B 1.0869 109.81 -118.79 110.87 1.0821
IC H14A N *C14 H14C 1.0869 109.81 119.79 111.30 1.0813
IC C12 N C15 H15A 1.5283 109.79 177.61 111.54 1.0806
IC H15A N *C15 H15B 1.0806 111.54 -118.99 108.75 1.0881
IC H15A N *C15 H15C 1.0806 111.54 122.56 111.42 1.0805
IC C13 N C12 C11 1.5007 109.16 60.77 118.01 1.5532
IC C11 N *C12 H12A 1.5532 118.01 -118.57 109.22 1.0958
IC H12A N *C12 H12B 1.0958 109.22 -116.61 110.32 1.0792
IC N C12 C11 O12 1.5283 118.01 -64.38 111.82 1.4242
IC O12 C12 *C11 H11A 1.4242 111.82 -122.02 109.25 1.1168
IC H11A C12 *C11 H11B 1.1168 109.25 -116.56 110.01 1.1107
IC C12 C11 O12 P 1.5532 111.82 -63.93 119.44 1.5956
IC C11 O12 P O11 1.4242 119.44 -108.05 103.40 1.5764
IC O11 O12 *P O13 1.5764 103.40 -117.37 105.77 1.4773
IC O11 O12 *P O14 1.5764 103.40 117.10 108.18 1.4806
IC O12 P O11 C1 1.5956 103.40 -60.59 122.33 1.4218
IC P O11 C1 C2 1.5764 122.33 128.18 108.48 1.5345
IC C2 O11 *C1 HA 1.5345 108.48 -121.51 113.56 1.1178
IC HA O11 *C1 HB 1.1178 113.56 -119.54 108.81 1.1133
IC O11 C1 C2 C3 1.4218 108.48 -69.15 113.12 1.5322
IC C3 C1 *C2 HS 1.5322 113.12 -121.29 109.24 1.1115
IC HS C1 *C2 HR 1.1115 109.24 -117.52 108.27 1.1121
IC C1 C2 C3 O31 1.5345 113.12 -65.92 107.84 1.4362
IC O31 C2 *C3 HX 1.4362 107.84 -120.29 109.69 1.1138
IC HX C2 *C3 HY 1.1138 109.69 -118.31 108.07 1.1170
IC C2 C3 O31 C31 1.5322 107.84 166.14 114.22 1.3189
IC C3 O31 C31 C32 1.4362 114.22 -174.70 108.67 1.5288
IC C32 O31 *C31 O32 1.5288 108.67 -179.80 126.24 1.2203
IC O31 C31 C32 C33 1.3189 108.67 -167.94 112.47 1.5443
IC C33 C31 *C32 H2X 1.5443 112.47 -121.71 107.41 1.1092
IC H2X C31 *C32 H2Y 1.1092 107.41 -116.85 107.91 1.1098
IC C31 C32 C33 C34 1.5288 112.47 179.46 112.33 1.5340
IC C34 C32 *C33 H3X 1.5340 112.33 -120.43 109.16 1.1152
IC H3X C32 *C33 H3Y 1.1152 109.16 -117.67 110.02 1.1133
IC C32 C33 C34 C35 1.5443 112.33 -176.69 112.31 1.5344
IC C35 C33 *C34 H4X 1.5344 112.31 -122.05 109.68 1.1126
IC H4X C33 *C34 H4Y 1.1126 109.68 -117.48 108.87 1.1140
IC C33 C34 C35 C36 1.5340 112.31 175.27 112.83 1.5344
IC C36 C34 *C35 H5X 1.5344 112.83 -120.53 108.69 1.1140
IC H5X C34 *C35 H5Y 1.1140 108.69 -117.22 109.46 1.1123
IC C34 C35 C36 C37 1.5344 112.83 -177.21 112.46 1.5347
IC C37 C35 *C36 H6X 1.5347 112.46 -121.92 109.58 1.1126
IC H6X C35 *C36 H6Y 1.1126 109.58 -117.43 108.81 1.1138
IC C35 C36 C37 C38 1.5344 112.46 176.32 112.59 1.5343
IC C38 C36 *C37 H7X 1.5343 112.59 -120.81 108.90 1.1137
IC H7X C36 *C37 H7Y 1.1137 108.90 -117.41 109.31 1.1128
IC C36 C37 C38 C39 1.5347 112.59 -178.70 112.72 1.5347
IC C39 C37 *C38 H8X 1.5347 112.72 -121.68 109.25 1.1130
IC H8X C37 *C38 H8Y 1.1130 109.25 -117.35 108.93 1.1136
IC C37 C38 C39 C310 1.5343 112.72 179.00 112.44 1.5346
IC C310 C38 *C39 H9X 1.5346 112.44 -121.08 109.08 1.1133
IC H9X C38 *C39 H9Y 1.1133 109.08 -117.47 109.24 1.1129
IC C38 C39 C310 C311 1.5347 112.44 -179.02 112.83 1.5338
IC C311 C39 *C310 H10X 1.5338 112.83 -121.47 109.09 1.1131
IC H10X C39 *C310 H10Y 1.1131 109.09 -117.30 109.04 1.1134
IC C39 C310 C311 C312 1.5346 112.83 -179.46 113.19 1.5308
IC C312 C310 *C311 H11X 1.5308 113.19 -121.59 108.75 1.1142
IC H11X C310 *C311 H11Y 1.1142 108.75 -116.77 108.84 1.1140
IC C310 C311 C312 H12X 1.5338 113.19 60.40 110.44 1.1113
IC H12X C311 *C312 H12Y 1.1113 110.44 -119.80 110.43 1.1114
IC H12X C311 *C312 H12Z 1.1113 110.44 120.09 110.66 1.1113
RESI DLPC 0.00 ! 2,3 dilauroyl-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 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