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RAU_MasterStudy/thesis/old/charmm/toppar/top_interface.rtf
KoroLion b877caedca thesis and sem4
2025-06-04 20:04:29 +03:00

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* INTERFACE FF
* topology for nanomaterials
*
36 1
AUTOGENERATE ANGLE DIHE
!CLAY MINERAL
MASS -1 IAY1 26.981539 ! Al 6 coordinate ; Aluminum atom(+1.45) or magnesium defect(+1.1) in octahedral aluminate sheet
MASS -1 IAY2 26.981539 ! Al 6 coordinate ; Aluminum atom +1.45) or magnesium defect(+1.1) in octahedral aluminate sheet
MASS -1 IMY1 24.305000 ! Mg 6 coordinate ; Magnesium defect(+1.1) in octahedral aluminate sheet
MASS -1 IHOK 1.008000 ! H 1 coordinate ; Hydrogen atom in AlOH surface group in kaolinite
MASS -1 IHOY 1.008000 ! H 1 coordinate ; Hydrogen atom in (Al,Mg,Si)OH and OH- group in clay, silica
MASS -1 IOY1 15.999400 ! O 2 coordinate ; Oxygen atom in silicate sheet, surface (-0.55, -0.783 if next to Al defect)
MASS -1 IOY2 15.999400 ! O 2 coordinate ; Oxygen atom in silicate sheet, surface (-0.55, -0.783 if next to Al defect)
MASS -1 IOY3 15.999400 ! O 2 coordinate ; Oxygen atom in silicate sheet, surface (-0.55, -0.783 if next to Al defect)
MASS -1 IOY4 15.999400 ! O 3 coordinate ; Oxygen atom in octahedral aluminate sheet (-0.758, -0.867 if next to Mg defect)
MASS -1 IOY5 15.999400 ! O 3 coordinate ; Oxygen atom in octahedral aluminate sheet (-0.758, -0.867 if next to Mg defect)
MASS -1 IOY6 15.999400 ! O 3 coordinate ; Oxygen atom in octahedral aluminate sheet (-0.683, -0.792 if next to Mg defect)
MASS -1 IOY7 15.999400 ! O 3 coordinate ; Oxygen atom in octahedral aluminate sheet (-0.758, -0.867 if next to Mg defect)
MASS -1 IOY8 15.999400 ! O 3 coordinate ; Oxygen atom in octahedral aluminate sheet (-0.758, -0.867 if next to Mg defect)
MASS -1 IOY9 15.999400 ! O 3 coordinate ; Oxygen atom in octahedral aluminate sheet (-0.683, -0.792 if next to Mg defect)
MASS -1 ISY1 28.086000 ! Si 4 coordinate ; Silicon atom in tetrahedral silicate sheet (+1.1)
MASS -1 ISY2 28.086000 ! Si 4 coordinate ; Silicon atom in tetrahedral silicate sheet (+1.1)
MASS -1 IAYT1 26.981539 ! Al ; Aluminum defect of ISY1 (+0.8)
MASS -1 IAYT2 26.981539 ! Al ; Aluminum defect of ISY2 (+0.8)
MASS -1 IK_CM 39.102000 ! K+ ; Potassium ion in mica, montmorillonite, and other clays (+1.0)
!MASS -1 NA+ 22.989770 ! Na+ ; Sodium ion in silica, clay, and organic salts (+1.0)
!MASS -1 HT5 1.007970 ! H 1 coordinate ; Hydrogen atom in TIP5P water model
!MASS -1 OT5 14.999400 ! O 2 coordinate ; Oxygen atom in TIP5P water model
!MASS -1 ET5 0.500000 ! Lp 1 coordinate ; Electron pair in TIP5P water/ether model (shown as He)
!CEMENT MINERAL & SILICA & ICA_SULFATE
MASS -1 IAC1 26.981530 ! Al 4 coordinate ; Aluminum atom in aluminate ring in Ca3Al2O6 (+1.2; note: eps 0.04 better)
MASS -1 IAC2 26.981530 ! Al 4 coordinate ; Aluminum atom in ettringite, octahedrally coordinated(+1.6)
MASS -1 ISC1 28.086000 ! Si 4 coordinate ; Silicon atom in silicate ion in Ca3SiO5 (+1.0)
MASS -1 ISC2 28.086000 ! Si 4 coordinate ; Silicon atom in tobermolite ring (+1.0)
MASS -1 ISC3 28.086000 ! Si 4 coordinate ; Silicon atom in tobermolite ring junction (+1.0)
MASS -1 ISC4 28.086000 ! Si 4 coordinate ; Silicon atom in silica (+1.1 in bulk SiO2 or SiOH, +0.725 in SiO-)
MASS -1 ICA_S 40.080000 ! Ca 0 coordinate ; Calcium ion in Ca3SiO5 (+1.5) and organic salts. replace CA++ with ICA_S in C3S.
MASS -1 ICA_A 40.080000 ! Ca 0 coordinate ; Calcium ion in Ca3Al2O6 (+1.5). replace CA+A with ICA_A in C3A.
MASS -1 ICA_G 40.080000 ! Ca 0 coordinate ; Calcium ion in gypsum, hemihydrate, and anhydrite(+1.5). replace CA+G with ICA_G.
MASS -1 ISCS 32.060000 ! S 4 coordinate ; Sulfur atom in Calcium Sulphates: Gypsum, Hemihydrate, and Anhydrite
MASS -1 IOCS 15.999400 ! O ; Sulfur atom in Calcium Sulphates: Gypsum, Hemihydrate, and Anhydrite
MASS -1 ICA_H 40.080000 ! Ca 0 coordinate ; Calcium ion in hydroxyapatite (+1.5). replace CA+H with ICA_H.
MASS -1 ICA_E 40.080000 ! CA 0 coordinate ; Calcium ion in ettringite(+1.6). replace CA+E with ICA_E.
MASS -1 ICA_T 40.080000 ! Ca 0 coordinate ; Calcium ion in tobermolite (+1.5). replace CA+T with ICA_T.
MASS -1 IOC1 15.999400 ! O 1 coordinate ; Oxygen atom silicate ion in Ca3SiO5 (-1.0)
MASS -1 IOC2 15.999400 ! O 0 coordinate ; Oxide ion in Ca3SiO5 (-1.5)
MASS -1 IOC3 15.999400 ! O 2 coordinate ; Oxygen atom in aluminate ring in Ca3Al2O6 (-0.75)
MASS -1 IOC4 15.999400 ! O 1 coordinate ; Oxygen atom in apical position in Ca3Al2O6 (-1.35)
MASS -1 IOC5 15.999400 ! O 2 coordinate ; Oxygen atom in ettringite, Al(OH)6 unit (-0.9) and in superficial hydroxide ions (-1.05)
MASS -1 IOC6 15.999400 ! O 2 coordinate ; Oxygen atom in ettringite, Al(OH)6 unit (-0.9)
MASS -1 IOC7 15.999400 ! O 2 coordinate ; Oxygen atom in ettringite, Al(OH)6 unit (-0.9)
MASS -1 IOC8 15.999400 ! O 2 coordinate ; Oxygen atom in ettringite, Al(OH)6 unit (-0.9)
MASS -1 IOC9 15.999400 ! O 2 coordinate ; Oxygen atom in ettringite, Al(OH)6 unit (-0.9)
MASS -1 IOC10 15.999400 ! O 2 coordinate ; Oxygen atom in ettringite, Al(OH)6 unit (-0.9)
MASS -1 IOC11 15.999400 ! O 2 coordinate ; Oxygen atom in ettringite, Al(OH)6 unit (-0.9)
MASS -1 IOC12 15.999400 ! O 2 coordinate ; Oxygen atom in tobermolite (-0.6 and -0.5)
MASS -1 IOC13 15.999400 ! O 2 coordinate ; Oxygen atom in tobermolite in apical position (-0.925 in tob 11A, -1.0 tob 14A)
MASS -1 IOC14 15.999400 ! O 2 coordinate ; Oxygen atom in tobermolite in SiOH unit (-0.66)
MASS -1 IS_AN 32.080000 ! S 1 coordinate ; S in thioketone group. replace S' with S_AN.
MASS -1 IO_SC 15.999400 ! O 2 coordinate ; oxygen in water(-0.82 in this model).replace IO_SC with O*
MASS -1 IO2_SC 15.999400 ! O 2 coordinate ; oxygen in water(-0.82, compass). replace IO2_SC with O2*
MASS -1 IH_SC 1.007970 ! H 1 coordinate ; hydrogen bonded to nitrogen, Oxygen. replace IH_SC with H*
MASS -1 IHOC 1.007970 ! H 1 coordinate ; Hydrogen atom in OH group of ettringite (+0.35) and in superficial hydroxide ions (+0.3)
MASS -1 IH1O 1.007970 ! H 1 coordinate ; Hydrogen atom bonded to oxygen, nitrogen(compass)
MASS -1 IOC23 15.999400 ! O 2 coordinate ; Oxygen atom in bulk silica (-0.55)
MASS -1 IOC24 15.999400 ! O 2 coordinate ; Oxygen atom on silica surface and clay edges (-0.675 in Si-OH, -0.9 in SiO-)
!MASS -1 IOC25 15.999400 ! O 1 coordinate ; Oxygen atom in sulfate ion in calcium sulfates (-0.525)
MASS -1 IPAP 30.973800 ! P 4 coordinate ; Phosphorus atom in (hydrogen)phosphate ion in hydroxyapatite (+1.0)
MASS -1 IOAP1 15.999400 ! O 1 coordinate ; Oxygen atom in (hydrogen)phosphate ion in hydroxyapatite (-0.8 to -0.6)
MASS -1 IOAP2 15.999400 ! O 1 coordinate ; Oxygen atom in hydroxide ion in hydroxyapatite (-1.1)
MASS -1 IHOP 1.008000 ! H 1 coordinate ; Hydrogen atom in hydrogenphosphate and in hydroxide ion in apatite (+0.4 and +0.2)
!MASS -1 HA1 1.007970 ! H 1 coordinate ; Hydrogen atom in terminal OH group in PEO (+0.4)
!MASS -1 OA1 15.999400 ! O 2 coordinate ; Oxygen atom in terminal OH group in PEO (-0.6)
MASS -1 ICPEO 12.011150 ! C 4 coordinate ; Carbon atom in backbone or terminal group in PEO. Because of duplicate, CE1 convert to CPEO
MASS -1 IHPEO 1.007970 ! H 1 coordinate ; Hydrogen atom in backbone or terminal group in PEO. Because of duplicate, HE1 convert to HPEO
MASS -1 IOPEO 15.999400 ! O 2 coordinate ; Oxygen atom in PEO backbone. Because of duplicate, OE1 convert to OPEO
MASS -1 ST 32.06000 ! S 3 coordinate ; sulfur atom in staple motif
!MASS -1 OET5 14.999400 ! O 2 coordinate ; Oxygen atom in PEO backbone with lone pairs ET5 attached (et5=-0.12)
!MASS -1 OAT5 14.999400 ! O 2 coordinate ; Oxygen atom in terminal OH group in PEO with lone pairs et5 attached (et5=-0.18)
MASS -1 IMO1 95.950000 ! Mo 6 coordinate ; Molybdenum disulfide (0.5)
MASS -1 IMO2 95.950000 ! Mo 6 coordinate ; Molybdenum disulfide (0.5)
MASS -1 ISM1 32.080000 ! S 3 coordinate ; Sulfur atom in Molybdenum disulfide (-0.25)
MASS -1 ISM2 32.080000 ! S 3 coordinate ; Sulfur atom in Molybdenum disulfide (-0.25)
MASS -1 ISM3 32.080000 ! S 3 coordinate ; Sulfur atom in Molybdenum disulfide (-0.25)
MASS -1 ISM4 32.080000 ! S 3 coordinate ; Sulfur atom in Molybdenum disulfide (-0.25)
!METAL
MASS -1 IAG 107.868200 ! AG 0 coordinate ; Silver metal (HH et al. 2008)
MASS -1 IAL 26.981539 ! AL 0 coordinate ; Aluminium metal (HH et al. 2008)
MASS -1 IAU 196.966500 ! AU 0 coordinate ; Gold metal (HH et al. 2008)
MASS -1 AUL 196.966500 ! AU 0 coordinate ; Gold metal (HH et al. 2008)
MASS -1 AUS 196.966500 ! AU 0 coordinate ; Gold metal (HH et al. 2008)
MASS -1 AUD 196.966500 ! AU 0 coordinate ; Gold metal (HH et al. 2008)
MASS -1 ICU 63.546000 ! CU 0 coordinate ; Copper metal (HH et al. 2008)
MASS -1 INI 58.693400 ! NI 0 coordinate ; Nickel metal (HH et al. 2008)
MASS -1 IPB 207.200000 ! PB 0 coordinate ; Lead metal (HH et al. 2008)
MASS -1 IPD 106.420000 ! PD 0 coordinate ; Palladium metal (HH et al. 2008)
MASS -1 IPT 195.084000 ! PT 0 coordinate ; Platinum metal (HH et al. 2008)
MASS -1 IAC 227.00000 ! AC 0 coordinate ; Actinium metal (HH et al. ****)
MASS -1 ICA 40.07800 ! CA 0 coordinate ; Calcium (α) metal (HH et al. ****)
MASS -1 ICE 140.11600 ! CE 0 coordinate ; Cerium (γ) metal (HH et al. ****)
MASS -1 IES 252.00000 ! ES 0 coordinate ; Einsteinium (β) metal (HH et al. ****)
MASS -1 IIR 192.21700 ! IR 0 coordinate ; Iridium metal (HH et al. ****)
MASS -1 IFE 55.84700 ! FE 0 coordinate ; Iron (γ) metal (HH et al. ****)
MASS -1 IRH 102.90550 ! RH 0 coordinate ; Rhodium metal (HH et al. ****)
MASS -1 ISR 87.62000 ! SR 0 coordinate ; Strontium metal (HH et al. ****)
MASS -1 ITH 232.03770 ! TH 0 coordinate ; Thorium metal (HH et al. ****)
MASS -1 IYB 173.04500 ! YB 0 coordinate ; Ytterbium metal (HH et al. ****)
!MASS -1 SG 32.080000 ! S 1 coordinate ; S in Calcium Sulphate Minerals.
MASS -1 ALO1 26.981539 ! AL 6 coordinate ; Aluminium alpha-Al2O3 (non-bond oxide model charge: +1.62)
MASS -1 OAL1 15.999400 ! O 4 coordinate ; Oxygen alpha-Al2O3 (non-bond oxide model charge: -1.08)
MASS -1 CRO1 51.996000 ! Cr 6 coordinate ; Chromium alpha-Cr2O3 (non-bond oxide model charge: +1.65)
MASS -1 OCR1 15.999400 ! O 4 coordinate ; Oxygen alpha-Cr2O3 (non-bond oxide model charge: -1.10)
MASS -1 FEO1 55.84700 ! FE 6 coordinate ; Iron alpha-Fe2O3 (non-bond oxide model charge: +1.74)
MASS -1 OFE1 15.999400 ! O 4 coordinate ; Oxygen alpha-Fe2O3 (non-bond oxide model charge: -1.16)
MASS -1 CAO1 40.08000 ! Ca 6 coordinate ; Calcium CaO (non-bond oxide model charge: +1.23)
MASS -1 OCA1 15.999400 ! O 6 coordinate ; Oxygen CaO (non-bond oxide model charge: -1.23)
MASS -1 MGO1 24.30500 ! Mg 6 coordinate ; Magnesium MgO (non-bond oxide model charge: +1.06)
MASS -1 OMG1 15.999400 ! O 6 coordinate ; Oxygen MgO (non-bond oxide model charge: -1.06)
MASS -1 NIO1 58.710000 ! Ni 6 coordinate ; Mickel NiO (non-bond oxide model charge: +1.10)
MASS -1 ONI1 15.999400 ! O 6 coordinate ; Oxygen NiO (non-bond oxide model charge: -1.10)
MASS -1 CAO2 40.08000 ! Ca 0 coordinate ; Calcium Ca(OH)2 (non-bond hydroxide model charge: +1.70)
MASS -1 OCA2 15.999400 ! O 0 coordinate ; Oxygen Ca(OH)2 (non-bond hydroxide model charge: -1.32) Hydrogen hop (charge +0.470)
MASS -1 NIO2 58.710000 ! Ni 0 coordinate ; Nickel Ni(OH)2 (non-bond hydroxide model charge: +1.36)
MASS -1 ONI2 15.999400 ! O 0 coordinate ; Oxygen Ni(OH)2 (non-bond hydroxide model charge: -0.96) Hydrogen hop (charge +0.28)
MASS -1 MGO2 24.305000 ! Mg 0 coordinate ; Magnesium Mg(OH)2 (non-bond hydroxide model charge: +1.35)
MASS -1 OMG2 15.999400 ! O 0 coordinate ; Oxygen Mg(OH)2 (non-bond hydroxide model charge: -1.02) Hydrogen hop (charge +0.3450)
MASS -1 ICG1 10.011150 ! C 3 coordinate ; sp2 hybridized carbon in graphite/graphene/CNT (+0.25), needs 2 pi electrons (cge)
MASS -1 ICGE 1.000000 ! e 0 coordinate ; Virtual pi electron attached to aromatic carbon (-0.125)
MASS -1 IW1 183.840000 ! W 6 coordinate ; Tungsten atom in tungsten disulfide (+0.360)
MASS -1 IW2 183.840000 ! W 6 coordinate ; Tungsten atom in tungsten disulfide (+0.360)BONDS
MASS -1 ISW1 32.060000 ! S 3 coordinate ; Sulfur atom in tungsten disulfide (-0.180)! V (bond) = Kb(b-b0)**2
MASS -1 ISW2 32.060000 ! S 3 coordinate ; Sulfur atom in tungsten disulfide (-0.180)! Kb: kcal/mole/A**2
MASS -1 ISW3 32.060000 ! S 3 coordinate ; Sulfur atom in tungsten disulfide (-0.180)! b0: A
MASS -1 ISW4 32.060000 ! S 3 coordinate ; Sulfur atom in tungsten disulfide (-0.180)! atom type Kb b0
! Battery Oxide (LiCoO2)
MASS -1 LI 6.941000 ! Li+
MASS -1 COO 58.933200 ! Co
MASS -1 OCO1 15.999400 ! Oxygen
MASS -1 OCO2 15.999400 ! Oxygen
! Gases
MASS -1 H2G 2.016000 ! H2
MASS -1 N2G 28.014000 ! N2
MASS -1 O2G 31.998800 ! O2
DEFA FIRS none LAST none
AUTOGENERATE ANGLE DIHEDRALS
RESI KN001 0.000 ! kaolinite [Al2Si2O5(OH)4]2 in kind of clay minerals
GROUP !
ATOM Al1 IAY1 1.449 ! H2 H8 H3 H6 H4 H7
ATOM Al4 IAY2 1.449 ! | | | | | |
ATOM O12 IOY5 -0.683 ! O12 O18 O13 O16 O14 O17
ATOM O13 IOY4 -0.683 ! \ | \ | / \ | / |
ATOM O15 IOY9 -0.683 ! \ | \ | / \ | / |
ATOM O18 IOY6 -0.683 ! Al4 Al1 Al2 Al3
ATOM H2 IHOK 0.200 ! / \ /| \ / |\ /
ATOM H3 IHOK 0.200 ! / \/ | \ / | \/
ATOM H5 IHOY 0.200 ! / /\ | \ / | /\
ATOM H8 IHOK 0.200 ! O7 / \| O2 |/ \
GROUP ! | O1 O15 | O6 O11
ATOM Si1 ISY1 1.100 ! | | | | | |
ATOM Si4 ISY2 1.100 ! | O4 | H5 | O5 | H1
ATOM O1 IOY7 -0.758 ! |/ \ | |/ \|
ATOM O4 IOY2 -0.550 ! O8--Si4 Si1---O3---Si2 Si3
ATOM O7 IOY8 -0.758 ! \ /
ATOM O8 IOY1 -0.550 ! O10 O9
ATOM O10 IOY3 -0.550 !
GROUP !
ATOM Al2 IAY2 1.449 !
ATOM Al3 IAY1 1.449 !
ATOM O11 IOY9 -0.683 !
ATOM O14 IOY6 -0.683 !
ATOM O16 IOY5 -0.683 !
ATOM O17 IOY4 -0.683 !
ATOM H1 IHOY 0.200 !
ATOM H4 IHOK 0.200 !
ATOM H6 IHOK 0.200 !
ATOM H7 IHOK 0.200 !
GROUP !
ATOM Si2 ISY2 1.100 !
ATOM Si3 ISY1 1.100 !
ATOM O2 IOY8 -0.758 !
ATOM O3 IOY1 -0.550 !
ATOM O5 IOY3 -0.550 !
ATOM O6 IOY7 -0.758 !
ATOM O9 IOY2 -0.550 !
BOND Al1 O1 Al1 O2 Al1 O13 Al1 O15
BOND Al1 O16 Al1 O18 Al2 O2 Al2 O6
BOND Al2 O11 Al2 O14 Al2 O16 Al2 O17
BOND Al3 O6 Al3 O17 Al4 O7 Al4 O12
BOND Al4 O15 Al4 O18 Si1 O1 Si1 O3
BOND Si1 O4 Si2 O2 Si2 O3 Si2 O5
BOND Si3 O5 Si3 O6 Si3 O9 Si4 O4
BOND Si4 O7 Si4 O8 Si4 O10 O11 H1
BOND O12 H2 O13 H3 O14 H4 O15 H5
BOND O16 H6 O17 H7 O18 H8
!
!ICi I J K L R(I(J/K))T(I(JK/KJ)) PHI T(JKL) R(KL)
IC O2 O16 *AL1 O1 2.0553 83.85 -17.48 171.73 2.0652
IC O1 O16 *AL1 O18 2.0652 171.73 -176.96 96.81 1.7673
IC O1 O16 *AL1 O15 2.0652 171.73 107.55 95.95 2.0287
IC O1 O16 *AL1 O13 2.0652 171.73 -81.83 104.41 1.6567
IC O16 AL1 O15 AL4 1.7339 95.95 91.63 98.40 1.9271
IC AL4 AL1 *O15 H5 1.9271 98.40 -129.29 122.21 1.0037
IC O18 O15 *AL4 O7 1.8660 75.35 98.33 92.83 1.9500
IC O7 O15 *AL4 O12 1.9500 92.83 -18.46 168.55 1.8048
IC O15 AL4 O12 H2 1.9271 168.55 -158.83 121.93 1.0624
IC O16 AL1 O13 H3 1.7339 104.41 5.73 130.68 1.1231
IC AL4 AL1 *O18 H8 1.8660 111.02 -175.08 138.43 1.0995
IC O16 AL1 O1 SI1 1.7339 171.73 64.50 116.78 1.8100
IC O15 AL4 O7 SI4 1.9271 92.83 33.36 117.18 1.7427
IC AL1 O1 SI1 O3 2.0652 116.78 -27.59 119.83 1.4202
IC O3 O1 *SI1 O4 1.4202 119.83 128.84 110.87 1.7092
IC O4 O7 *SI4 O8 1.5650 121.13 -106.42 102.96 1.7016
IC O4 O7 *SI4 O10 1.5650 121.13 142.06 112.21 1.5545
IC O16 AL1 O2 AL2 1.7339 83.85 0.42 90.29 2.0476
IC AL2 AL1 *O2 SI2 2.0476 90.29 134.86 125.95 1.4571
IC O16 O2 *AL2 O6 1.9076 79.94 97.93 94.66 1.9645
IC O6 O2 *AL2 O17 1.9645 94.66 -5.91 174.17 1.7929
IC O6 O2 *AL2 O11 1.9645 94.66 95.37 87.36 1.9207
IC O6 O2 *AL2 O14 1.9645 94.66 173.10 88.90 1.9691
IC O2 AL2 O6 SI3 2.0476 94.66 43.73 124.53 1.5555
IC SI3 AL2 *O6 AL3 1.5555 124.53 141.69 94.89 2.0664
IC O2 AL2 O11 H1 2.0476 87.36 -160.46 98.72 1.1292
IC O2 AL2 O14 H4 2.0476 88.90 122.62 144.16 0.8981
IC AL2 AL1 *O16 H6 1.9076 105.92 162.70 117.08 0.9681
IC AL3 AL2 *O17 H7 1.8459 109.41 -149.77 112.22 1.0717
IC O3 O2 *SI2 O5 1.6469 121.51 -131.48 120.23 1.7174
IC O5 O6 *SI3 O9 1.7112 117.34 -115.64 100.33 1.6576
DEFA FIRS none LAST none
AUTOGENERATE ANGLE DIHEDRALS
RESI PYRO 0.000 ! pyrophyllite [Al2Si4O10(OH)2]2 in kind of clay minerals
GROUP !
ATOM SI1 ISY2 1.100 !
ATOM SI2 ISY1 1.100 !
ATOM SI3 ISY2 1.100 ! O19 O20 O21 O22
ATOM SI4 ISY1 1.100 ! / \ / \ | / \ O23
ATOM O1 IOY3 -0.550 ! / \ / \ | / \ /
ATOM O2 IOY2 -0.550 ! SI5 SI6 SI7 SI8
ATOM O3 IOY1 -0.550 ! | | | | \
ATOM O4 IOY3 -0.550 ! | | | | O24
ATOM O5 IOY2 -0.550 ! | | | |
ATOM O6 IOY1 -0.550 ! O10 O9 O14 O16
GROUP ! \ / / \ / \
ATOM AL1 IAY2 1.449 ! \ / O12-H2 / \ / \ O18-H4
ATOM AL2 IAY1 1.449 ! \ / / \ / \ / \ /
ATOM AL3 IAY2 1.449 ! AL1 AL2 AL3 AL4
ATOM AL4 IAY1 1.449 ! / \\ / \ / \
ATOM O7 IOY8 -0.758 ! / \O11-H1 \ / O17-H3
ATOM O8 IOY7 -0.758 ! / \ \ /
ATOM O9 IOY4 -0.758 ! / \ \ /
ATOM O10 IOY5 -0.758 ! O7 O8 O13 O15
ATOM O11 IOY9 -0.683 ! | | | |
ATOM O12 IOY6 -0.683 ! | | | |
ATOM O13 IOY8 -0.758 ! SI1 SI2 SI3 SI4
ATOM O14 IOY5 -0.758 ! \ / | \ /|\ / \
ATOM O15 IOY7 -0.758 ! \ / | \ / | \ / \
ATOM O16 IOY4 -0.758 ! \ / | \ / | \ / \
ATOM O17 IOY9 -0.683 ! O1 O2 O3 O4 O5 O6
ATOM O18 IOY6 -0.683 !
ATOM H1 IHOY 0.200 !
ATOM H2 IHOY 0.200 !
ATOM H3 IHOY 0.200 !
ATOM H4 IHOY 0.200 !
GROUP !
ATOM SI5 ISY2 1.100 !
ATOM SI6 ISY1 1.100 !
ATOM SI7 ISY2 1.100 !
ATOM SI8 ISY1 1.100 !
ATOM O19 IOY1 -0.550 !
ATOM O20 IOY2 -0.550 !
ATOM O21 IOY3 -0.550 !
ATOM O22 IOY1 -0.550 !
ATOM O23 IOY2 -0.550 !
ATOM O24 IOY3 -0.550 !
BOND SI1 O1 SI1 O7 SI2 O1 SI2 O2
BOND SI2 O3 SI2 O8 SI3 O3 SI3 O4
BOND SI3 O5 SI3 O13 SI4 O5 SI4 O6
BOND SI4 O15 SI5 O10 SI5 O19 SI6 O9
BOND SI6 O19 SI6 O20 SI7 O14 SI7 O20
BOND SI7 O21 SI7 O22 SI8 O16 SI8 O22
BOND SI8 O23 SI8 O24 AL1 O7 AL1 O8
BOND AL1 O9 AL1 O10 AL1 O11 AL1 O12
BOND AL2 O11 AL2 O12 AL2 O14 AL3 O14
BOND AL3 O15 AL3 O16 AL4 O15 AL4 O16
BOND AL4 O17 AL4 O18 O11 H1 O12 H2
BOND O17 H3 O18 H4
!
!IC I J K L R(I(J/K))T(I(JK/KJ)) PHI T(JKL) R(KL)
IC O7 SI1 O1 SI2 1.6324 108.95 17.14 131.52 1.6160
IC SI1 O1 SI2 O8 1.6157 131.52 -30.46 108.79 1.6343
IC O8 O1 *SI2 O3 1.6343 108.79 -118.43 109.19 1.6139
IC O3 O1 *SI2 O2 1.6139 109.19 -121.62 108.34 1.6066
IC O1 SI2 O3 SI3 1.6160 109.19 100.67 131.75 1.6176
IC SI2 O3 SI3 O5 1.6139 131.75 -89.21 108.17 1.6024
IC O5 O3 *SI3 O4 1.6024 108.17 -121.25 108.78 1.6157
IC O4 O3 *SI3 O13 1.6157 108.78 -118.43 108.58 1.6324
IC O3 SI3 O5 SI4 1.6176 108.17 160.79 144.68 1.6066
IC SI3 O5 SI4 O15 1.6024 144.68 -41.69 110.32 1.6343
IC O15 O5 *SI4 O6 1.6343 110.32 120.83 111.51 1.6139
IC O1 SI1 O7 AL1 1.6157 108.95 34.91 123.19 1.9217
IC O5 SI4 O15 AL3 1.6066 110.32 -125.51 127.99 1.9255
IC AL3 SI4 *O15 AL4 1.9255 127.99 -146.45 123.47 1.9214
IC O8 O7 *AL1 O9 1.9255 92.52 -49.34 165.23 1.9214
IC O8 O7 *AL1 O12 1.9255 92.52 169.91 96.98 1.8885
IC O8 O7 *AL1 O11 1.9255 92.52 92.98 94.53 1.8881
IC O8 O7 *AL1 O10 1.9255 92.52 -98.93 77.75 1.9260
IC O7 AL1 O11 AL2 1.9217 94.53 96.11 103.49 1.8885
IC AL2 AL1 *O11 H1 1.8885 103.49 124.54 111.48 0.9842
IC O12 O11 *AL2 O14 1.8881 76.51 93.00 96.98 1.9217
IC O14 O15 *AL3 O16 1.9260 99.26 90.60 77.97 1.9214
IC O16 O15 *AL4 O17 1.9255 77.97 168.25 94.50 1.8885
IC O16 O15 *AL4 O18 1.9255 77.97 91.32 97.17 1.8881
IC AL2 AL1 *O12 H2 1.8881 103.49 123.82 109.43 0.9358
IC O15 AL4 O17 H3 1.9214 94.50 140.30 113.99 0.9261
IC O15 AL4 O18 H4 1.9214 97.17 -31.43 112.30 0.8850
IC O7 AL1 O10 SI5 1.9217 77.75 -152.04 128.17 1.6324
IC O7 AL1 O9 SI6 1.9217 165.23 -102.76 123.47 1.6343
IC AL3 AL2 *O14 SI7 1.9260 102.25 153.86 123.19 1.6324
IC AL4 AL3 *O16 SI8 1.9255 102.03 -153.56 123.47 1.6343
IC AL1 O10 SI5 O19 1.9260 128.17 -6.44 108.58 1.6176
IC O19 O9 *SI6 O20 1.6139 108.65 -122.52 110.32 1.6066
IC O20 O14 *SI7 O21 1.6024 110.82 -123.01 108.95 1.6157
IC O20 O14 *SI7 O22 1.6024 110.82 118.66 108.58 1.6176
IC O22 O16 *SI8 O23 1.6139 108.65 118.77 108.79 1.6160
IC O22 O16 *SI8 O24 1.6139 108.65 -122.52 110.32 1.6066
DEFA FIRS none LAST none
AUTOGENERATE ANGLE DIHEDRALS
RESI MC001 0.000 ! mica [KAL2(ALSi3)O10(OH)2]2 in kind of clay minerals
GROUP !
ATOM SI1 ISY2 1.100 !
ATOM SI2 ISY1 1.100 !
ATOM SI3 ISY1 1.100 ! K+
ATOM AL5 IAYT2 0.800 !
ATOM O1 IOY3 -0.550 ! O19 O20 O21 O22 O24
ATOM O2 IOY1 -0.550 ! \ / \ / \ / \ /
ATOM O3 IOY2 -0.550 ! \ / \ / \ / \ /
ATOM O4 IOY1 -0.783 ! \ / \ / \ / \ /
ATOM O5 IOY3 -0.783 ! SI4 AL6 SI5 SI6---O23
ATOM O6 IOY2 -0.783 ! | | | |
GROUP ! | | | |
ATOM AL1 IAY1 1.4485! | | | |
ATOM AL2 IAY2 1.4485! O10 O9 O14 O16
ATOM AL3 IAY1 1.4485! \ / \ / / \
ATOM AL4 IAY2 1.4485! \ / \ / / \
ATOM O7 IOY8 -0.758 ! \ / \ /O13-H3 / \ O18-H4
ATOM O8 IOY9 -0.683 ! \ / \ // \ / \ /
ATOM O9 IOY5 -0.758 ! AL1 AL2 AL3 AL4
ATOM O10 IOY4 -0.758 ! / \ / \ // \ / \
ATOM O11 IOY7 -0.758 ! H1-O8 \ / H2-O12/ \ / \
ATOM O12 IOY9 -0.683 ! \ / / \ / \
ATOM O13 IOY6 -0.683 ! \ / / \ / \
ATOM O14 IOY4 -0.758 ! O7 O11 O15 O17
ATOM O15 IOY8 -0.758 ! | | | |
ATOM O16 IOY5 -0.758 ! | | | |
ATOM O17 IOY7 -0.758 ! | | | |
ATOM O18 IOY6 -0.683 ! SI1 SI2 AL5 SI3
ATOM H1 IHOY 0.200 ! / | \ / \ / \ / \
ATOM H2 IHOY 0.200 ! / | \ / \ / \ / \
ATOM H3 IHOY 0.200 ! / | \ / \ / \ / \
ATOM H4 IHOY 0.200 ! O1 O2 O3 O4 O5 O6
GROUP !
ATOM SI4 ISY1 1.100 ! K+
ATOM SI5 ISY1 1.100 !
ATOM SI6 ISY2 1.100 !
ATOM AL6 IAYT2 0.800 !
ATOM O19 IOY2 -0.783 !
ATOM O20 IOY3 -0.783 !
ATOM O21 IOY1 -0.783 !
ATOM O22 IOY2 -0.550 !
ATOM O23 IOY1 -0.550 !
ATOM O24 IOY3 -0.550 !
GROUP !
ATOM K1 IK_CM 1.000 !
ATOM K2 IK_CM 1.000 !
BOND SI1 O1 SI1 O2 SI1 O3 SI1 O7
BOND SI2 O3 SI2 O4 SI2 O11 SI3 O5
BOND SI3 O6 SI3 O17 SI4 O10 SI4 O19
BOND SI4 O20 SI5 O14 SI5 O21 SI5 O22
BOND SI6 O16 SI6 O22 SI6 O23 SI6 O24
BOND AL1 O7 AL1 O8 AL1 O9 AL1 O10
BOND AL2 O7 AL2 O9 AL2 O12 AL2 O13
BOND AL2 O14 AL3 O11 AL3 O12 AL3 O13
BOND AL3 O15 AL3 O16 AL4 O15 AL4 O16
BOND AL4 O17 AL4 O18 AL5 O4 AL5 O5
BOND AL5 O15 AL6 O9 AL6 O20 AL6 O21
BOND O8 H1 O12 H2 O13 H3 O18 H4
!
!IC I J K L R(I(J/K))T(I(JK/KJ)) PHI T(JKL) R(KL)
IC O3 O7 *SI1 O1 1.6412 112.17 122.57 110.44 1.6418
IC O1 O7 *SI1 O2 1.6418 110.44 118.35 110.18 1.6462
IC O7 SI1 O3 SI2 1.6483 112.17 39.69 139.86 1.6353
IC SI1 O3 SI2 O11 1.6412 139.86 -39.78 112.52 1.6489
IC O11 O3 *SI2 O4 1.6489 112.52 123.08 110.02 1.6436
IC O3 SI2 O4 AL5 1.6353 110.02 -143.75 128.80 1.6462
IC SI2 O4 AL5 O15 1.6436 128.80 31.58 110.18 1.6483
IC O15 O4 *AL5 O5 1.6483 110.18 120.27 107.29 1.6418
IC O4 AL5 O5 SI3 1.6462 107.29 -100.55 128.16 1.6506
IC AL5 O5 SI3 O17 1.6418 128.16 -31.91 110.29 1.6489
IC O17 O5 *SI3 O6 1.6489 110.29 122.52 106.74 1.6353
IC O1 SI1 O7 AL2 1.6418 110.44 32.38 123.80 1.9269
IC AL2 SI1 *O7 AL1 1.9269 123.80 -144.46 127.22 1.9456
IC O3 SI2 O11 AL3 1.6353 112.52 90.32 123.65 1.9255
IC AL3 AL5 *O15 AL4 1.9456 127.22 144.46 123.80 1.9269
IC SI1 O7 AL1 O9 1.6483 127.22 150.45 78.35 1.9269
IC O9 O7 *AL1 O10 1.9269 78.35 91.14 98.23 1.9437
IC O9 O7 *AL1 O8 1.9269 78.35 -95.32 92.93 1.9166
IC O9 O7 *AL2 O14 1.9456 78.35 50.05 166.66 1.9255
IC O9 O7 *AL2 O12 1.9456 78.35 -169.22 94.75 1.9206
IC O9 O7 *AL2 O13 1.9456 78.35 -91.81 95.79 1.9166
IC O12 O11 *AL3 O16 1.9166 94.73 141.93 166.66 1.9269
IC O16 O15 *AL4 O18 1.9456 78.35 -91.81 95.81 1.9163
IC O7 AL1 O8 H1 1.9456 92.93 43.95 116.19 0.9288
IC AL3 AL2 *O12 H2 1.9166 102.97 128.18 116.20 0.9288
IC AL3 AL2 *O13 H3 1.9206 102.97 128.19 116.19 0.9288
IC O15 AL4 O18 H4 1.9269 95.81 34.64 116.18 0.9287
IC O7 AL1 O10 SI4 1.9456 98.23 -118.06 127.50 1.6489
IC O7 AL2 O14 SI5 1.9269 166.66 -103.06 123.65 1.6489
IC AL4 AL3 *O16 SI6 1.9456 101.65 151.80 123.80 1.6483
IC AL2 AL1 *O9 AL6 1.9456 101.65 151.80 123.80 1.6483
IC AL1 O10 SI4 O19 1.9437 127.50 124.95 112.52 1.6353
IC O19 O10 *SI4 O20 1.6353 112.52 -119.07 110.29 1.6506
IC AL2 O14 SI5 O21 1.9255 123.65 32.76 110.04 1.6436
IC O21 O14 *SI5 O22 1.6436 110.04 -123.07 112.52 1.6353
IC O22 O16 *SI6 O23 1.6412 112.17 119.08 110.18 1.6462
IC O22 O16 *SI6 O24 1.6412 112.17 -122.57 110.44 1.6418
DEFA FIRS none LAST none
AUTOGENERATE ANGLE DIHEDRALS
RESI PP001 0.000 ! montmorillonite KAL3Mg[Si4O10(OH)2]2 in kind of cement minerals
GROUP !
ATOM SI1 ISY1 1.100 !
ATOM SI2 ISY2 1.100 !
ATOM SI3 ISY1 1.100 !
ATOM SI4 ISY2 1.100 !
ATOM O1 IOY2 -0.550 ! O20 O21 O22 O23 O24
ATOM O2 IOY3 -0.550 ! \ / \ / \ / \ /
ATOM O3 IOY1 -0.550 ! \ / \ / \ / \ /
ATOM O4 IOY2 -0.550 ! \ / \ / \ / \ /
ATOM O5 IOY3 -0.550 ! SI5 SI6 SI7 SI8
ATOM O6 IOY1 -0.550 ! / | | | |
GROUP ! / | | | |
ATOM AL1 IAY1 1.465 ! O19 | | | |
ATOM AL2 IAY2 1.465 ! O9 O14 O17 O18
ATOM AL4 IAY1 1.465 ! / \ |\ / \ /
ATOM AL3 IAY2 1.465 ! / \ | \ / \ /
ATOM O7 IOY4 -0.757 ! H1-O10 / \ H3-O13 \ / \ /
ATOM O8 IOY5 -0.757 ! \ / \ / \ \ / \ /
ATOM O9 IOY8 -0.757 ! AL1 AL2 AL4 AL3
ATOM O10 IOY9 -0.701 ! / \ / \\ / \ / \
ATOM O11 IOY4 -0.757 ! / \ / \O12-H2 \ / O16-H4
ATOM O12 IOY6 -0.701 ! / \ / \ \ /
ATOM O13 IOY9 -0.701 ! / \ / \ \ /
ATOM O14 IOY7 -0.757 ! O7 O8 O11 O15
ATOM O15 IOY5 -0.757 ! | | | |
ATOM O16 IOY6 -0.701 ! | | | |
ATOM O17 IOY8 -0.757 ! | | | |
ATOM O18 IOY7 -0.757 ! SI1 SI2 SI3 SI4---O6
ATOM H1 IHOY 0.200 ! / \ / \ / \ / \
ATOM H2 IHOY 0.200 ! / \ / \ / \ / \
ATOM H3 IHOY 0.200 ! / \ / \ / \ / \
ATOM H4 IHOY 0.200 ! O1 O2 O3 O4 O5
GROUP !
ATOM SI5 ISY2 1.100 !
ATOM SI6 ISY1 1.100 !
ATOM SI7 ISY2 1.100 !
ATOM SI8 ISY1 1.100 !
ATOM O19 IOY1 -0.550 !
ATOM O20 IOY3 -0.550 !
ATOM O21 IOY2 -0.550 !
ATOM O22 IOY1 -0.550 !
ATOM O23 IOY3 -0.550 !
ATOM O24 IOY2 -0.550 !
GROUP !
!ATOM K1 IK_CM 1.002 !
BOND SI1 O1 SI1 O2 SI1 O7 SI2 O2
BOND SI2 O3 SI2 O8 SI3 O3 SI3 O4
BOND SI3 O11 SI4 O4 SI4 O5 SI4 O6
BOND SI4 O15 SI5 O9 SI5 O19 SI5 O20
BOND SI5 O21 SI6 O14 SI6 O21 SI6 O22
BOND SI7 O17 SI7 O22 SI7 O23 SI8 O18
BOND SI8 O23 SI8 O24 AL1 O7 AL1 O8
BOND AL1 O9 AL1 O10 AL2 O8 AL2 O9
BOND AL2 O11 AL2 O12 AL2 O13 AL4 O12
BOND AL4 O13 AL4 O14 AL4 O15 AL4 O17
BOND AL3 O15 AL3 O16 AL3 O17 AL3 O18
BOND O10 H1 O12 H2 O13 H3 O16 H4
!IC I J K L R(I(J/K))T(I(JK/KJ)) PHI T(JKL) R(KL)
IC O2 O7 *SI1 O1 1.6506 110.29 119.07 112.52 1.6353
IC O7 SI1 O2 SI2 1.6489 110.29 31.91 128.16 1.6418
IC SI1 O2 SI2 O8 1.6506 128.16 -19.56 110.44 1.6483
IC O8 O2 *SI2 O3 1.6483 110.44 120.11 107.29 1.6462
IC O2 SI2 O3 SI3 1.6418 107.29 -151.85 128.80 1.6436
IC SI2 O3 SI3 O4 1.6462 128.80 143.75 110.02 1.6353
IC O4 O3 *SI3 O11 1.6353 110.02 -124.52 110.04 1.6489
IC O3 SI3 O4 SI4 1.6436 110.02 -83.31 139.86 1.6412
IC SI3 O4 SI4 O15 1.6353 139.86 -39.69 112.17 1.6483
IC O15 O4 *SI4 O5 1.6483 112.17 123.05 109.59 1.6418
IC O5 O4 *SI4 O6 1.6418 109.59 116.02 106.99 1.6462
IC O1 SI1 O7 AL1 1.6353 112.52 124.95 127.50 1.9437
IC AL1 SI2 *O8 AL2 1.9269 123.80 144.46 127.22 1.9456
IC O4 SI4 O15 AL4 1.6412 112.17 90.19 123.80 1.9269
IC AL4 SI4 *O15 AL3 1.9269 123.80 144.46 127.22 1.9456
IC O8 O7 *AL1 O9 1.9269 92.77 -78.62 98.23 1.9456
IC O8 O7 *AL1 O10 1.9269 92.77 131.63 167.12 1.9166
IC O9 O8 *AL2 O12 1.9269 78.35 95.32 92.93 1.9166
IC O9 O8 *AL2 O13 1.9269 78.35 57.99 167.30 1.9206
IC O12 O15 *AL4 O17 1.9206 94.75 -169.22 78.35 1.9456
IC O12 O15 *AL4 O14 1.9206 94.75 140.74 166.66 1.9255
IC O17 O15 *AL3 O18 1.9269 78.35 -91.14 98.23 1.9437
IC O17 O15 *AL3 O16 1.9269 78.35 95.32 92.93 1.9166
IC O7 AL1 O10 H1 1.9437 167.12 -166.01 116.19 0.9288
IC AL4 AL2 *O12 H2 1.9206 102.97 128.19 116.19 0.9288
IC AL4 AL2 *O13 H3 1.9166 102.97 128.18 116.20 0.9288
IC O15 AL3 O16 H4 1.9456 92.93 -43.95 116.19 0.9288
IC AL2 AL1 *O9 SI5 1.9269 101.65 150.45 127.22 1.6483
IC O15 AL4 O14 SI6 1.9269 166.66 103.06 123.65 1.6489
IC AL3 AL4 *O17 SI7 1.9269 101.65 150.45 127.22 1.6483
IC O15 AL3 O18 SI8 1.9456 98.23 118.06 127.50 1.6489
IC AL1 O9 SI5 O19 1.9456 127.22 6.27 110.18 1.6462
IC O19 O9 *SI5 O20 1.6462 110.18 -118.35 110.44 1.6418
IC O19 O9 *SI5 O21 1.6462 110.18 119.08 112.17 1.6412
IC O21 O14 *SI6 O22 1.6353 112.52 -123.07 110.04 1.6436
IC O22 O17 *SI7 O23 1.6462 110.18 -118.35 110.44 1.6418
IC O23 O18 *SI8 O24 1.6506 110.29 -119.07 112.52 1.6353
RESI MM001 0.000 ! montmorillonite KAL3Mg[Si4O10(OH)2]2 in kind of cement minerals
GROUP !
ATOM SI1 ISY1 1.100 !
ATOM SI2 ISY2 1.100 !
ATOM SI3 ISY1 1.100 !
ATOM SI4 ISY2 1.100 !
ATOM O1 IOY2 -0.550 ! O20 O21 O22 O23 O24
ATOM O2 IOY3 -0.550 ! \ / \ / \ / \ /
ATOM O3 IOY1 -0.550 ! \ / \ / \ / \ /
ATOM O4 IOY2 -0.550 ! \ / \ / \ / \ /
ATOM O5 IOY3 -0.550 ! SI5 SI6 SI7 SI8
ATOM O6 IOY1 -0.550 ! / | | | |
GROUP ! / | | | |
ATOM AL1 IAY1 1.465 ! O19 | | | |
ATOM AL2 IAY2 1.465 ! O9 O14 O17 O18
ATOM AL4 IAY1 1.465 ! / \ |\ / \ /
ATOM AL3 IAY2 1.465 ! / \ | \ / \ /
ATOM O7 IOY4 -0.757 ! H1-O10 / \ H3-O13 \ / \ /
ATOM O8 IOY5 -0.757 ! \ / \ / \ \ / \ /
ATOM O9 IOY8 -0.757 ! AL1 AL2 AL4 AL3
ATOM O10 IOY9 -0.701 ! / \ / \\ / \ / \
ATOM O11 IOY4 -0.757 ! / \ / \O12-H2 \ / O16-H4
ATOM O12 IOY6 -0.701 ! / \ / \ \ /
ATOM O13 IOY9 -0.701 ! / \ / \ \ /
ATOM O14 IOY7 -0.757 ! O7 O8 O11 O15
ATOM O15 IOY5 -0.757 ! | | | |
ATOM O16 IOY6 -0.701 ! | | | |
ATOM O17 IOY8 -0.757 ! | | | |
ATOM O18 IOY7 -0.757 ! SI1 SI2 SI3 SI4---O6
ATOM H1 IHOY 0.200 ! / \ / \ / \ / \
ATOM H2 IHOY 0.200 ! / \ / \ / \ / \
ATOM H3 IHOY 0.200 ! / \ / \ / \ / \
ATOM H4 IHOY 0.200 ! O1 O2 O3 O4 O5
GROUP !
ATOM SI5 ISY2 1.100 !
ATOM SI6 ISY1 1.100 !
ATOM SI7 ISY2 1.100 !
ATOM SI8 ISY1 1.100 !
ATOM O19 IOY1 -0.550 !
ATOM O20 IOY3 -0.550 !
ATOM O21 IOY2 -0.550 !
ATOM O22 IOY1 -0.550 !
ATOM O23 IOY3 -0.550 !
ATOM O24 IOY2 -0.550 !
GROUP !
!ATOM K1 IK_CM 1.002 !
BOND SI1 O1 SI1 O2 SI1 O7 SI2 O2
BOND SI2 O3 SI2 O8 SI3 O3 SI3 O4
BOND SI3 O11 SI4 O4 SI4 O5 SI4 O6
BOND SI4 O15 SI5 O9 SI5 O19 SI5 O20
BOND SI5 O21 SI6 O14 SI6 O21 SI6 O22
BOND SI7 O17 SI7 O22 SI7 O23 SI8 O18
BOND SI8 O23 SI8 O24 AL1 O7 AL1 O8
BOND AL1 O9 AL1 O10 AL2 O8 AL2 O9
BOND AL2 O11 AL2 O12 AL2 O13 AL4 O12
BOND AL4 O13 AL4 O14 AL4 O15 AL4 O17
BOND AL3 O15 AL3 O16 AL3 O17 AL3 O18
BOND O10 H1 O12 H2 O13 H3 O16 H4
!IC I J K L R(I(J/K))T(I(JK/KJ)) PHI T(JKL) R(KL)
IC O2 O7 *SI1 O1 1.6506 110.29 119.07 112.52 1.6353
IC O7 SI1 O2 SI2 1.6489 110.29 31.91 128.16 1.6418
IC SI1 O2 SI2 O8 1.6506 128.16 -19.56 110.44 1.6483
IC O8 O2 *SI2 O3 1.6483 110.44 120.11 107.29 1.6462
IC O2 SI2 O3 SI3 1.6418 107.29 -151.85 128.80 1.6436
IC SI2 O3 SI3 O4 1.6462 128.80 143.75 110.02 1.6353
IC O4 O3 *SI3 O11 1.6353 110.02 -124.52 110.04 1.6489
IC O3 SI3 O4 SI4 1.6436 110.02 -83.31 139.86 1.6412
IC SI3 O4 SI4 O15 1.6353 139.86 -39.69 112.17 1.6483
IC O15 O4 *SI4 O5 1.6483 112.17 123.05 109.59 1.6418
IC O5 O4 *SI4 O6 1.6418 109.59 116.02 106.99 1.6462
IC O1 SI1 O7 AL1 1.6353 112.52 124.95 127.50 1.9437
IC AL1 SI2 *O8 AL2 1.9269 123.80 144.46 127.22 1.9456
IC O4 SI4 O15 AL4 1.6412 112.17 90.19 123.80 1.9269
IC AL4 SI4 *O15 AL3 1.9269 123.80 144.46 127.22 1.9456
IC O8 O7 *AL1 O9 1.9269 92.77 -78.62 98.23 1.9456
IC O8 O7 *AL1 O10 1.9269 92.77 131.63 167.12 1.9166
IC O9 O8 *AL2 O12 1.9269 78.35 95.32 92.93 1.9166
IC O9 O8 *AL2 O13 1.9269 78.35 57.99 167.30 1.9206
IC O12 O15 *AL4 O17 1.9206 94.75 -169.22 78.35 1.9456
IC O12 O15 *AL4 O14 1.9206 94.75 140.74 166.66 1.9255
IC O17 O15 *AL3 O18 1.9269 78.35 -91.14 98.23 1.9437
IC O17 O15 *AL3 O16 1.9269 78.35 95.32 92.93 1.9166
IC O7 AL1 O10 H1 1.9437 167.12 -166.01 116.19 0.9288
IC AL4 AL2 *O12 H2 1.9206 102.97 128.19 116.19 0.9288
IC AL4 AL2 *O13 H3 1.9166 102.97 128.18 116.20 0.9288
IC O15 AL3 O16 H4 1.9456 92.93 -43.95 116.19 0.9288
IC AL2 AL1 *O9 SI5 1.9269 101.65 150.45 127.22 1.6483
IC O15 AL4 O14 SI6 1.9269 166.66 103.06 123.65 1.6489
IC AL3 AL4 *O17 SI7 1.9269 101.65 150.45 127.22 1.6483
IC O15 AL3 O18 SI8 1.9456 98.23 118.06 127.50 1.6489
IC AL1 O9 SI5 O19 1.9456 127.22 6.27 110.18 1.6462
IC O19 O9 *SI5 O20 1.6462 110.18 -118.35 110.44 1.6418
IC O19 O9 *SI5 O21 1.6462 110.18 119.08 112.17 1.6412
IC O21 O14 *SI6 O22 1.6353 112.52 -123.07 110.04 1.6436
IC O22 O17 *SI7 O23 1.6462 110.18 -118.35 110.44 1.6418
IC O23 O18 *SI8 O24 1.6506 110.29 -119.07 112.52 1.6353
RESI TA010 0.000 ! tricalcuim aluminate [Ca9AL6O18]8 in kind of cement minerals
GROUP ! residue1 ! C=CaO A=Al2O3 C3=Ca3O3 C3A=Ca3Al2O6 Ca:Al:O=3:2:6
ATOM CA1 ICA_A 1.500 ! one ring is composed of [C3A]3, Ca9Al6O18.
ATOM CA2 ICA_A 1.500 !
ATOM CA3 ICA_A 1.500 !
ATOM CA4 ICA_A 1.500 !
ATOM CA5 ICA_A 1.500 !
ATOM CA6 ICA_A 1.500 !
ATOM AL1 IAC1 1.200 !
ATOM AL2 IAC1 1.200 !
ATOM O1 IOC3 -0.750 !
ATOM O2 IOC3 -0.750 !
ATOM O3 IOC4 -1.350 !
ATOM O4 IOC4 -1.350 !
ATOM O5 IOC4 -1.350 !
ATOM O6 IOC4 -1.350 !
ATOM CA7 ICA_A 1.500 !
ATOM CA8 ICA_A 1.500 !
ATOM CA9 ICA_A 1.500 !
ATOM CA10 ICA_A 1.500 !
ATOM CA11 ICA_A 1.500 !
ATOM CA12 ICA_A 1.500 !
ATOM AL3 IAC1 1.200 !
ATOM AL4 IAC1 1.200 !
ATOM O7 IOC3 -0.750 !
ATOM O8 IOC3 -0.750 !
ATOM O9 IOC4 -1.350 !
ATOM O10 IOC4 -1.350 !
ATOM O11 IOC4 -1.350 !
ATOM O12 IOC4 -1.350 !
ATOM CA13 ICA_A 1.500 !
ATOM CA14 ICA_A 1.500 !
ATOM CA15 ICA_A 1.500 !
ATOM CA16 ICA_A 1.500 !
ATOM CA17 ICA_A 1.500 !
ATOM CA18 ICA_A 1.500 !
ATOM AL5 IAC1 1.200 !
ATOM AL6 IAC1 1.200 !
ATOM O13 IOC3 -0.750 !
ATOM O14 IOC3 -0.750 !
ATOM O15 IOC4 -1.350 !
ATOM O16 IOC4 -1.350 !
ATOM O17 IOC4 -1.350 !
ATOM O18 IOC4 -1.350 !
ATOM CA19 ICA_A 1.500 !
ATOM CA20 ICA_A 1.500 !
ATOM CA21 ICA_A 1.500 !
ATOM CA22 ICA_A 1.500 !
ATOM CA23 ICA_A 1.500 !
ATOM CA24 ICA_A 1.500 !
ATOM AL7 IAC1 1.200 !
ATOM AL8 IAC1 1.200 !
ATOM O19 IOC3 -0.750 !
ATOM O20 IOC3 -0.750 !
ATOM O21 IOC4 -1.350 !
ATOM O22 IOC4 -1.350 !
ATOM O23 IOC4 -1.350 !
ATOM O24 IOC4 -1.350 !
ATOM CA25 ICA_A 1.500 !
ATOM CA26 ICA_A 1.500 !
ATOM AL9 IAC1 1.200 !
ATOM AL10 IAC1 1.200 !
ATOM O25 IOC3 -0.750 !
ATOM O26 IOC3 -0.750 !
ATOM O27 IOC4 -1.350 !
ATOM O28 IOC4 -1.350 !
ATOM O29 IOC4 -1.350 !
ATOM O30 IOC4 -1.350 !
ATOM CA27 ICA_A 1.500 !
ATOM CA28 ICA_A 1.500 !
ATOM AL11 IAC1 1.200 !
ATOM AL12 IAC1 1.200 !
ATOM O31 IOC3 -0.750 !
ATOM O32 IOC3 -0.750 !
ATOM O33 IOC4 -1.350 !
ATOM O34 IOC4 -1.350 !
ATOM O35 IOC4 -1.350 !
ATOM O36 IOC4 -1.350 !
ATOM CA29 ICA_A 1.500 !
ATOM CA30 ICA_A 1.500 !
ATOM AL13 IAC1 1.200 !
ATOM AL14 IAC1 1.200 !
ATOM O37 IOC3 -0.750 !
ATOM O38 IOC3 -0.750 !
ATOM O39 IOC4 -1.350 !
ATOM O40 IOC4 -1.350 !
ATOM O41 IOC4 -1.350 !
ATOM O42 IOC4 -1.350 !
ATOM CA31 ICA_A 1.500 !
ATOM CA32 ICA_A 1.500 !
ATOM AL15 IAC1 1.200 !
ATOM AL16 IAC1 1.200 !
ATOM O43 IOC3 -0.750 !
ATOM O44 IOC3 -0.750 !
ATOM O45 IOC4 -1.350 !
ATOM O46 IOC4 -1.350 !
ATOM O47 IOC4 -1.350 !
ATOM O48 IOC4 -1.350 !
ATOM CA33 ICA_A 1.500 !
ATOM CA34 ICA_A 1.500 !
ATOM AL17 IAC1 1.200 !
ATOM AL18 IAC1 1.200 !
ATOM O49 IOC3 -0.750 !
ATOM O50 IOC3 -0.750 !
ATOM O51 IOC4 -1.350 !
ATOM O52 IOC4 -1.350 !
ATOM O53 IOC4 -1.350 !
ATOM O54 IOC4 -1.350 !
ATOM CA35 ICA_A 1.500 !
ATOM CA36 ICA_A 1.500 !
ATOM AL19 IAC1 1.200 !
ATOM AL20 IAC1 1.200 !
ATOM O55 IOC3 -0.750 !
ATOM O56 IOC3 -0.750 !
ATOM O57 IOC4 -1.350 !
ATOM O58 IOC4 -1.350 !
ATOM O59 IOC4 -1.350 !
ATOM O60 IOC4 -1.350 !
ATOM CA37 ICA_A 1.500 !
ATOM CA38 ICA_A 1.500 !
ATOM AL21 IAC1 1.200 !
ATOM AL22 IAC1 1.200 !
ATOM O61 IOC3 -0.750 !
ATOM O62 IOC3 -0.750 !
ATOM O63 IOC4 -1.350 !
ATOM O64 IOC4 -1.350 !
ATOM O65 IOC4 -1.350 !
ATOM O66 IOC4 -1.350 !
ATOM CA39 ICA_A 1.500 !
ATOM CA40 ICA_A 1.500 !
ATOM AL23 IAC1 1.200 !
ATOM AL24 IAC1 1.200 !
ATOM O67 IOC3 -0.750 !
ATOM O68 IOC3 -0.750 !
ATOM O69 IOC4 -1.350 !
ATOM O70 IOC4 -1.350 !
ATOM O71 IOC4 -1.350 !
ATOM O72 IOC4 -1.350 !
ATOM CA41 ICA_A 1.500 !
ATOM CA42 ICA_A 1.500 !
ATOM CA43 ICA_A 1.500 !
ATOM CA44 ICA_A 1.500 !
ATOM AL25 IAC1 1.200 !
ATOM AL26 IAC1 1.200 !
ATOM O73 IOC3 -0.750 !
ATOM O74 IOC3 -0.750 !
ATOM O75 IOC4 -1.350 !
ATOM O76 IOC4 -1.350 !
ATOM O77 IOC4 -1.350 !
ATOM O78 IOC4 -1.350 !
ATOM CA45 ICA_A 1.500 !
ATOM CA46 ICA_A 1.500 !
ATOM CA47 ICA_A 1.500 !
ATOM CA48 ICA_A 1.500 !
ATOM AL27 IAC1 1.200 !
ATOM AL28 IAC1 1.200 !
ATOM O79 IOC3 -0.750 !
ATOM O80 IOC3 -0.750 !
ATOM O81 IOC4 -1.350 !
ATOM O82 IOC4 -1.350 !
ATOM O83 IOC4 -1.350 !
ATOM O84 IOC4 -1.350 !
ATOM CA49 ICA_A 1.500 !
ATOM CA50 ICA_A 1.500 !
ATOM CA51 ICA_A 1.500 !
ATOM CA52 ICA_A 1.500 !
ATOM AL29 IAC1 1.200 !
ATOM AL30 IAC1 1.200 !
ATOM O85 IOC3 -0.750 !
ATOM O86 IOC3 -0.750 !
ATOM O87 IOC4 -1.350 !
ATOM O88 IOC4 -1.350 !
ATOM O89 IOC4 -1.350 !
ATOM O90 IOC4 -1.350 !
ATOM CA53 ICA_A 1.500 !
ATOM CA54 ICA_A 1.500 !
ATOM CA55 ICA_A 1.500 !
ATOM CA56 ICA_A 1.500 !
ATOM AL31 IAC1 1.200 !
ATOM AL32 IAC1 1.200 !
ATOM O91 IOC3 -0.750 !
ATOM O92 IOC3 -0.750 !
ATOM O93 IOC4 -1.350 !
ATOM O94 IOC4 -1.350 !
ATOM O95 IOC4 -1.350 !
ATOM O96 IOC4 -1.350 !
ATOM CA57 ICA_A 1.500 !
ATOM CA58 ICA_A 1.500 !
ATOM AL33 IAC1 1.200 !
ATOM AL34 IAC1 1.200 !
ATOM O97 IOC3 -0.750 !
ATOM O98 IOC3 -0.750 !
ATOM O99 IOC4 -1.350 !
ATOM O100 IOC4 -1.350 !
ATOM O101 IOC4 -1.350 !
ATOM O102 IOC4 -1.350 !
ATOM CA59 ICA_A 1.500 !
ATOM CA60 ICA_A 1.500 !
ATOM AL35 IAC1 1.200 !
ATOM AL36 IAC1 1.200 !
ATOM O103 IOC3 -0.750 !
ATOM O104 IOC3 -0.750 !
ATOM O105 IOC4 -1.350 !
ATOM O106 IOC4 -1.350 !
ATOM O107 IOC4 -1.350 !
ATOM O108 IOC4 -1.350 !
ATOM CA61 ICA_A 1.500 !
ATOM CA62 ICA_A 1.500 !
ATOM AL37 IAC1 1.200 !
ATOM AL38 IAC1 1.200 !
ATOM O109 IOC3 -0.750 !
ATOM O110 IOC3 -0.750 !
ATOM O111 IOC4 -1.350 !
ATOM O112 IOC4 -1.350 !
ATOM O113 IOC4 -1.350 !
ATOM O114 IOC4 -1.350 !
ATOM CA63 ICA_A 1.500 !
ATOM CA64 ICA_A 1.500 !
ATOM AL39 IAC1 1.200 !
ATOM AL40 IAC1 1.200 !
ATOM O115 IOC3 -0.750 !
ATOM O116 IOC3 -0.750 !
ATOM O117 IOC4 -1.350 !
ATOM O118 IOC4 -1.350 !
ATOM O119 IOC4 -1.350 !
ATOM O120 IOC4 -1.350 !
ATOM CA65 ICA_A 1.500 !
ATOM CA66 ICA_A 1.500 !
ATOM AL41 IAC1 1.200 !
ATOM AL42 IAC1 1.200 !
ATOM O121 IOC3 -0.750 !
ATOM O122 IOC3 -0.750 !
ATOM O123 IOC4 -1.350 !
ATOM O124 IOC4 -1.350 !
ATOM O125 IOC4 -1.350 !
ATOM O126 IOC4 -1.350 !
ATOM CA67 ICA_A 1.500 !
ATOM CA68 ICA_A 1.500 !
ATOM AL43 IAC1 1.200 !
ATOM AL44 IAC1 1.200 !
ATOM O127 IOC3 -0.750 !
ATOM O128 IOC3 -0.750 !
ATOM O129 IOC4 -1.350 !
ATOM O130 IOC4 -1.350 !
ATOM O131 IOC4 -1.350 !
ATOM O132 IOC4 -1.350 !
ATOM CA69 ICA_A 1.500 !
ATOM CA70 ICA_A 1.500 !
ATOM AL45 IAC1 1.200 !
ATOM AL46 IAC1 1.200 !
ATOM O133 IOC3 -0.750 !
ATOM O134 IOC3 -0.750 !
ATOM O135 IOC4 -1.350 !
ATOM O136 IOC4 -1.350 !
ATOM O137 IOC4 -1.350 !
ATOM O138 IOC4 -1.350 !
ATOM CA71 ICA_A 1.500 !
ATOM CA72 ICA_A 1.500 !
ATOM AL47 IAC1 1.200 !
ATOM AL48 IAC1 1.200 !
ATOM O139 IOC3 -0.750 !
ATOM O140 IOC3 -0.750 !
ATOM O141 IOC4 -1.350 !
ATOM O142 IOC4 -1.350 !
ATOM O143 IOC4 -1.350 !
ATOM O144 IOC4 -1.350 !
BOND AL3 O116 AL3 O7 AL3 O12 AL3 O11
BOND AL4 O7 AL4 O134 AL4 O9 AL4 O106
BOND AL13 O134 AL13 O37 AL13 O41 AL13 O42
BOND AL14 O37 AL14 O74 AL14 O39 AL14 O124
BOND AL23 O67 AL23 O74 AL23 O71 AL23 O72
BOND AL24 O67 AL24 O116 AL24 O69 AL24 O88
BOND AL25 O73 AL25 O32 AL25 O77 AL25 O78
BOND AL26 O56 AL26 O73 AL26 O46 AL26 O75
BOND AL33 O56 AL33 O97 AL33 O101 AL33 O102
BOND AL34 O97 AL34 O8 AL34 O70 AL34 O99
BOND AL41 O8 AL41 O121 AL41 O125 AL41 O126
BOND AL42 O121 AL42 O32 AL42 O22 AL42 O123
BOND AL31 O26 AL31 O91 AL31 O95 AL31 O96
BOND AL32 O91 AL32 O68 AL32 O40 AL32 O93
BOND AL35 O103 AL35 O68 AL35 O108 AL35 O107
BOND AL36 O14 AL36 O103 AL36 O58 AL36 O105
BOND AL45 O14 AL45 O133 AL45 O137 AL45 O138
BOND AL46 O133 AL46 O26 AL46 O4 AL46 O135
BOND AL5 O13 AL5 O110 AL5 O17 AL5 O18
BOND AL6 O13 AL6 O122 AL6 O15 AL6 O100
BOND AL15 O122 AL15 O43 AL15 O47 AL15 O48
BOND AL16 O43 AL16 O92 AL16 O45 AL16 O136
BOND AL19 O92 AL19 O55 AL19 O59 AL19 O60
BOND AL20 O110 AL20 O55 AL20 O82 AL20 O57
BOND AL7 O19 AL7 O98 AL7 O23 AL7 O24
BOND AL8 O19 AL8 O140 AL8 O21 AL8 O112
BOND AL11 O140 AL11 O31 AL11 O35 AL11 O36
BOND AL12 O31 AL12 O86 AL12 O33 AL12 O130
BOND AL21 O86 AL21 O61 AL21 O66 AL21 O65
BOND AL22 O98 AL22 O61 AL22 O63 AL22 O76
BOND AL29 O38 AL29 O85 AL29 O89 AL29 O90
BOND AL30 O85 AL30 O50 AL30 O28 AL30 O87
BOND AL39 O115 AL39 O50 AL39 O119 AL39 O120
BOND AL40 O20 AL40 O115 AL40 O64 AL40 O117
BOND AL43 O20 AL43 O127 AL43 O131 AL43 O132
BOND AL44 O127 AL44 O38 AL44 O129 AL44 O10
BOND AL27 O44 AL27 O79 AL27 O83 AL27 O84
BOND AL28 O79 AL28 O62 AL28 O34 AL28 O81
BOND AL37 O109 AL37 O62 AL37 O114 AL37 O113
BOND AL38 O2 AL38 O109 AL38 O52 AL38 O111
BOND AL47 O139 AL47 O2 AL47 O143 AL47 O144
BOND AL48 O139 AL48 O44 AL48 O16 AL48 O141
BOND AL1 O104 AL1 O1 AL1 O5 AL1 O6
BOND AL2 O1 AL2 O128 AL2 O118 AL2 O3
BOND AL9 O25 AL9 O128 AL9 O29 AL9 O30
BOND AL10 O80 AL10 O25 AL10 O27 AL10 O142
BOND AL17 O80 AL17 O49 AL17 O53 AL17 O54
BOND AL18 O49 AL18 O104 AL18 O94 AL18 O51
RESI TS010 0.000 !
GROUP
ATOM CA1 ICA_S 1.500 !
ATOM CA2 ICA_S 1.500 !
ATOM CA3 ICA_S 1.500 !
ATOM CA4 ICA_S 1.500 !
ATOM SI1 ISC1 1.000 !
ATOM SI2 ISC1 1.000 !
ATOM SI3 ISC1 1.000 !
ATOM O1 IOC1 -1.000 !
ATOM O2 IOC2 -1.500 !
ATOM O3 IOC1 -1.000 !
ATOM O4 IOC1 -1.000 !
ATOM O5 IOC1 -1.000 !
ATOM O6 IOC1 -1.000 !
ATOM O7 IOC2 -1.500 !
ATOM O8 IOC2 -1.500 !
ATOM O9 IOC1 -1.000 !
ATOM O10 IOC1 -1.000 !
ATOM CA5 ICA_S 1.500 !
ATOM CA6 ICA_S 1.500 !
ATOM O11 IOC1 -1.000 !
ATOM O12 IOC1 -1.000 !
ATOM CA7 ICA_S 1.500 !
ATOM CA8 ICA_S 1.500 !
ATOM O13 IOC1 -1.000 !
ATOM CA9 ICA_S 1.500 !
ATOM CA10 ICA_S 1.500 !
ATOM CA11 ICA_S 1.500 !
ATOM CA12 ICA_S 1.500 !
ATOM SI4 ISC1 1.000 !
ATOM SI5 ISC1 1.000 !
ATOM SI6 ISC1 1.000 !
ATOM O14 IOC1 -1.000 !
ATOM O15 IOC2 -1.500 !
ATOM O16 IOC1 -1.000 !
ATOM O17 IOC1 -1.000 !
ATOM O18 IOC1 -1.000 !
ATOM O19 IOC1 -1.000 !
ATOM O20 IOC2 -1.500 !
ATOM O21 IOC2 -1.500 !
ATOM O22 IOC1 -1.000 !
ATOM O23 IOC1 -1.000 !
ATOM CA13 ICA_S 1.500 !
ATOM CA14 ICA_S 1.500 !
ATOM O24 IOC1 -1.000 !
ATOM CA15 ICA_S 1.500 !
ATOM CA16 ICA_S 1.500 !
ATOM CA17 ICA_S 1.500 !
ATOM CA18 ICA_S 1.500 !
ATOM O25 IOC1 -1.000 !
ATOM O26 IOC1 -1.000 !
ATOM O27 IOC1 -1.000 !
ATOM O28 IOC1 -1.000 !
ATOM O29 IOC1 -1.000 !
ATOM O30 IOC1 -1.000 !
BOND SI1 O5 SI1 O11 SI1 O27 SI1 O30
BOND SI2 O3 SI2 O4 SI2 O6 SI2 O25
BOND SI3 O14 SI3 O22 SI3 O23 SI3 O26
BOND SI4 O12 SI4 O18 SI4 O28 SI4 O29
BOND SI5 O16 SI5 O17 SI5 O19 SI5 O24
BOND SI6 O1 SI6 O9 SI6 O10 SI6 O13
RESI TSR010 0.000 ! tricalcuim silicate [Ca3O(SiO4)]6 in kind of cement minerals
GROUP ! C=CaO S=SiO2 C3=Ca3O3 C3S=Ca3O3SiO2 Ca:Si:O=3:1:5
ATOM CA1 ICA_S 1.500 !
ATOM CA2 ICA_S 1.500 !
ATOM CA3 ICA_S 1.500 !
ATOM CA4 ICA_S 1.500 !
ATOM CA5 ICA_S 1.500 !
ATOM CA6 ICA_S 1.500 !
ATOM CA7 ICA_S 1.500 !
ATOM CA8 ICA_S 1.500 !
ATOM CA9 ICA_S 1.500 !
ATOM CA10 ICA_S 1.500 !
ATOM CA11 ICA_S 1.500 !
ATOM CA12 ICA_S 1.500 !
ATOM CA13 ICA_S 1.500 !
ATOM CA14 ICA_S 1.500 !
ATOM CA15 ICA_S 1.500 !
ATOM CA16 ICA_S 1.500 !
ATOM CA17 ICA_S 1.500 !
ATOM CA18 ICA_S 1.500 !
ATOM SI1 ISC1 1.000 !
ATOM SI2 ISC1 1.000 !
ATOM SI3 ISC1 1.000 !
ATOM SI4 ISC1 1.000 !
ATOM SI5 ISC1 1.000 !
ATOM SI6 ISC1 1.000 !
ATOM SI7 ISC1 1.000 !
ATOM SI8 ISC1 1.000 !
ATOM SI9 ISC1 1.000 !
ATOM O1 IOC1 -1.000 !
ATOM O2 IOC1 -1.000 !
ATOM O3 IOC1 -1.000 !
ATOM O4 IOC2 -1.500 !
ATOM O5 IOC2 -1.500 !
ATOM O6 IOC2 -1.500 !
ATOM O7 IOC1 -1.000 !
ATOM O8 IOC1 -1.000 !
ATOM O9 IOC1 -1.000 !
ATOM O10 IOC1 -1.000 !
ATOM O11 IOC1 -1.000 !
ATOM O12 IOC1 -1.000 !
ATOM O13 IOC1 -1.000 !
ATOM O14 IOC1 -1.000 !
ATOM O15 IOC1 -1.000 !
ATOM O16 IOC2 -1.500 !
ATOM O17 IOC2 -1.500 !
ATOM O18 IOC2 -1.500 !
ATOM O19 IOC2 -1.500 !
ATOM O20 IOC2 -1.500 !
ATOM O21 IOC2 -1.500 !
ATOM O22 IOC1 -1.000 !
ATOM O23 IOC1 -1.000 !
ATOM O24 IOC1 -1.000 !
ATOM O25 IOC1 -1.000 !
ATOM O26 IOC1 -1.000 !
ATOM O27 IOC1 -1.000 !
ATOM O28 IOC1 -1.000 !
ATOM O29 IOC1 -1.000 !
ATOM CA19 ICA_S 1.500 !
ATOM CA20 ICA_S 1.500 !
ATOM CA21 ICA_S 1.500 !
ATOM CA22 ICA_S 1.500 !
ATOM CA23 ICA_S 1.500 !
ATOM CA24 ICA_S 1.500 !
ATOM CA25 ICA_S 1.500 !
ATOM CA26 ICA_S 1.500 !
ATOM CA27 ICA_S 1.500 !
ATOM O30 IOC1 -1.000 !
ATOM O31 IOC1 -1.000 !
ATOM O32 IOC1 -1.000 !
ATOM O33 IOC1 -1.000 !
ATOM O34 IOC1 -1.000 !
ATOM CA28 ICA_S 1.500 !
ATOM CA29 ICA_S 1.500 !
ATOM CA30 ICA_S 1.500 !
ATOM CA31 ICA_S 1.500 !
ATOM CA32 ICA_S 1.500 !
ATOM CA33 ICA_S 1.500 !
ATOM CA34 ICA_S 1.500 !
ATOM CA35 ICA_S 1.500 !
ATOM CA36 ICA_S 1.500 !
ATOM CA37 ICA_S 1.500 !
ATOM CA38 ICA_S 1.500 !
ATOM CA39 ICA_S 1.500 !
ATOM CA40 ICA_S 1.500 !
ATOM CA41 ICA_S 1.500 !
ATOM CA42 ICA_S 1.500 !
ATOM CA43 ICA_S 1.500 !
ATOM CA44 ICA_S 1.500 !
ATOM CA45 ICA_S 1.500 !
ATOM SI10 ISC1 1.000 !
ATOM SI11 ISC1 1.000 !
ATOM SI12 ISC1 1.000 !
ATOM SI13 ISC1 1.000 !
ATOM SI14 ISC1 1.000 !
ATOM SI15 ISC1 1.000 !
ATOM SI16 ISC1 1.000 !
ATOM SI17 ISC1 1.000 !
ATOM SI18 ISC1 1.000 !
ATOM O35 IOC1 -1.000 !
ATOM O36 IOC1 -1.000 !
ATOM O37 IOC2 -1.500 !
ATOM O38 IOC2 -1.500 !
ATOM O39 IOC2 -1.500 !
ATOM O40 IOC1 -1.000 !
ATOM O41 IOC1 -1.000 !
ATOM O42 IOC1 -1.000 !
ATOM O43 IOC1 -1.000 !
ATOM O44 IOC1 -1.000 !
ATOM O45 IOC1 -1.000 !
ATOM O46 IOC1 -1.000 !
ATOM O47 IOC1 -1.000 !
ATOM O48 IOC1 -1.000 !
ATOM O49 IOC1 -1.000 !
ATOM O50 IOC1 -1.000 !
ATOM O51 IOC1 -1.000 !
ATOM O52 IOC2 -1.500 !
ATOM O53 IOC2 -1.500 !
ATOM O54 IOC2 -1.500 !
ATOM O55 IOC2 -1.500 !
ATOM O56 IOC2 -1.500 !
ATOM O57 IOC2 -1.500 !
ATOM O58 IOC1 -1.000 !
ATOM O59 IOC1 -1.000 !
ATOM O60 IOC1 -1.000 !
ATOM O61 IOC1 -1.000 !
ATOM O62 IOC1 -1.000 !
ATOM O63 IOC1 -1.000 !
ATOM O64 IOC1 -1.000 !
ATOM O65 IOC1 -1.000 !
ATOM O66 IOC1 -1.000 !
ATOM CA46 ICA_S 1.500 !
ATOM CA47 ICA_S 1.500 !
ATOM CA48 ICA_S 1.500 !
ATOM CA49 ICA_S 1.500 !
ATOM CA50 ICA_S 1.500 !
ATOM CA51 ICA_S 1.500 !
ATOM CA52 ICA_S 1.500 !
ATOM CA53 ICA_S 1.500 !
ATOM CA54 ICA_S 1.500 !
ATOM O67 IOC1 -1.000 !
ATOM O68 IOC1 -1.000 !
ATOM O69 IOC1 -1.000 !
ATOM O70 IOC1 -1.000 !
ATOM O71 IOC1 -1.000 !
ATOM O72 IOC1 -1.000 !
ATOM O73 IOC1 -1.000 !
ATOM O74 IOC1 -1.000 !
ATOM O75 IOC1 -1.000 !
ATOM O76 IOC1 -1.000 !
ATOM O77 IOC1 -1.000 !
ATOM O78 IOC1 -1.000 !
ATOM O79 IOC1 -1.000 !
ATOM O80 IOC1 -1.000 !
ATOM O81 IOC1 -1.000 !
ATOM O82 IOC1 -1.000 !
ATOM O83 IOC1 -1.000 !
ATOM O84 IOC1 -1.000 !
ATOM O85 IOC1 -1.000 !
ATOM O86 IOC1 -1.000 !
ATOM O87 IOC1 -1.000 !
ATOM O88 IOC1 -1.000 !
ATOM O89 IOC1 -1.000 !
ATOM O90 IOC1 -1.000 !
BOND SI1 O72 SI1 O73 SI1 O74 SI1 O75
BOND SI2 O12 SI2 O76 SI2 O62 SI2 O30
BOND SI3 O13 SI3 O31 SI3 O63 SI3 O77
BOND SI4 O78 SI4 O80 SI4 O7 SI4 O79
BOND SI5 O8 SI5 O10 SI5 O14 SI5 O81
BOND SI6 O11 SI6 O15 SI6 O82 SI6 O9
BOND SI7 O35 SI7 O64 SI7 O60 SI7 O83
BOND SI8 O36 SI8 O65 SI8 O61 SI8 O84
BOND SI9 O85 SI9 O86 SI9 O87 SI9 O66
BOND SI10 O46 SI10 O88 SI10 O89 SI10 O90
BOND SI11 O47 SI11 O25 SI11 O70 SI11 O58
BOND SI12 O26 SI12 O48 SI12 O59 SI12 O71
BOND SI13 O40 SI13 O43 SI13 O49 SI13 O67
BOND SI14 O41 SI14 O44 SI14 O50 SI14 O68
BOND SI15 O42 SI15 O45 SI15 O51 SI15 O69
BOND SI16 O1 SI16 O22 SI16 O32 SI16 O27
BOND SI17 O2 SI17 O28 SI17 O23 SI17 O33
BOND SI18 O3 SI18 O24 SI18 O29 SI18 O34
RESI TS100 0.000 !
GROUP
ATOM CA1 ICA_S 1.500 !
ATOM CA2 ICA_S 1.500 !
ATOM CA3 ICA_S 1.500 !
ATOM CA4 ICA_S 1.500 !
ATOM SI1 ISC1 1.000 !
ATOM SI2 ISC1 1.000 !
ATOM SI3 ISC1 1.000 !
ATOM O1 IOC1 -1.000 !
ATOM O2 IOC2 -1.500 !
ATOM O3 IOC1 -1.000 !
ATOM O4 IOC1 -1.000 !
ATOM O5 IOC1 -1.000 !
ATOM O6 IOC1 -1.000 !
ATOM O7 IOC2 -1.500 !
ATOM O8 IOC2 -1.500 !
ATOM O9 IOC1 -1.000 !
ATOM O10 IOC1 -1.000 !
ATOM CA5 ICA_S 1.500 !
ATOM CA6 ICA_S 1.500 !
ATOM O11 IOC1 -1.000 !
ATOM O12 IOC1 -1.000 !
ATOM CA7 ICA_S 1.500 !
ATOM CA8 ICA_S 1.500 !
ATOM O13 IOC1 -1.000 !
ATOM CA9 ICA_S 1.500 !
ATOM CA10 ICA_S 1.500 !
ATOM CA11 ICA_S 1.500 !
ATOM CA12 ICA_S 1.500 !
ATOM SI4 ISC1 1.000 !
ATOM SI5 ISC1 1.000 !
ATOM SI6 ISC1 1.000 !
ATOM O14 IOC1 -1.000 !
ATOM O15 IOC2 -1.500 !
ATOM O16 IOC1 -1.000 !
ATOM O17 IOC1 -1.000 !
ATOM O18 IOC1 -1.000 !
ATOM O19 IOC1 -1.000 !
ATOM O20 IOC2 -1.500 !
ATOM O21 IOC2 -1.500 !
ATOM O22 IOC1 -1.000 !
ATOM O23 IOC1 -1.000 !
ATOM CA13 ICA_S 1.500 !
ATOM CA14 ICA_S 1.500 !
ATOM O24 IOC1 -1.000 !
ATOM CA15 ICA_S 1.500 !
ATOM CA16 ICA_S 1.500 !
ATOM CA17 ICA_S 1.500 !
ATOM CA18 ICA_S 1.500 !
ATOM O25 IOC1 -1.000 !
ATOM O26 IOC1 -1.000 !
ATOM O27 IOC1 -1.000 !
ATOM O28 IOC1 -1.000 !
ATOM O29 IOC1 -1.000 !
ATOM O30 IOC1 -1.000 !
BOND SI1 O5 SI1 O11 SI1 O27 SI1 O30
BOND SI2 O3 SI2 O4 SI2 O6 SI2 O25
BOND SI3 O14 SI3 O22 SI3 O23 SI3 O26
BOND SI4 O12 SI4 O18 SI4 O28 SI4 O29
BOND SI5 O16 SI5 O17 SI5 O19 SI5 O24
BOND SI6 O1 SI6 O9 SI6 O10 SI6 O13
RESI TSR100 0.000 ! tricalcuim silicate [Ca3O(SiO4)]6 in kind of cement minerals
GROUP ! C=CaO S=SiO2 C3=Ca3O3 C3S=Ca3O3SiO2 Ca:Si:O=3:1:5
ATOM CA1 ICA_S 1.500 !
ATOM CA2 ICA_S 1.500 !
ATOM CA3 ICA_S 1.500 !
ATOM CA4 ICA_S 1.500 !
ATOM CA5 ICA_S 1.500 !
ATOM CA6 ICA_S 1.500 !
ATOM CA7 ICA_S 1.500 !
ATOM CA8 ICA_S 1.500 !
ATOM CA9 ICA_S 1.500 !
ATOM CA10 ICA_S 1.500 !
ATOM CA11 ICA_S 1.500 !
ATOM CA12 ICA_S 1.500 !
ATOM SI1 ISC1 1.000 !
ATOM SI2 ISC1 1.000 !
ATOM SI3 ISC1 1.000 !
ATOM SI4 ISC1 1.000 !
ATOM SI5 ISC1 1.000 !
ATOM SI6 ISC1 1.000 !
ATOM O1 IOC1 -1.000 !
ATOM O2 IOC1 -1.000 !
ATOM O3 IOC2 -1.500 !
ATOM O4 IOC2 -1.500 !
ATOM O5 IOC1 -1.000 !
ATOM O6 IOC1 -1.000 !
ATOM O7 IOC1 -1.000 !
ATOM O8 IOC1 -1.000 !
ATOM O9 IOC2 -1.500 !
ATOM O10 IOC2 -1.500 !
ATOM O11 IOC2 -1.500 !
ATOM O12 IOC2 -1.500 !
ATOM O13 IOC1 -1.000 !
ATOM O14 IOC1 -1.000 !
ATOM O15 IOC1 -1.000 !
ATOM O16 IOC1 -1.000 !
ATOM O17 IOC1 -1.000 !
ATOM O18 IOC1 -1.000 !
ATOM O19 IOC1 -1.000 !
ATOM O20 IOC1 -1.000 !
ATOM CA13 ICA_S 1.500 !
ATOM CA14 ICA_S 1.500 !
ATOM CA15 ICA_S 1.500 !
ATOM CA16 ICA_S 1.500 !
ATOM CA17 ICA_S 1.500 !
ATOM CA18 ICA_S 1.500 !
ATOM O21 IOC1 -1.000 !
ATOM O22 IOC1 -1.000 !
ATOM O23 IOC1 -1.000 !
ATOM O24 IOC1 -1.000 !
ATOM CA19 ICA_S 1.500 !
ATOM CA20 ICA_S 1.500 !
ATOM CA21 ICA_S 1.500 !
ATOM CA22 ICA_S 1.500 !
ATOM CA23 ICA_S 1.500 !
ATOM CA24 ICA_S 1.500 !
ATOM CA25 ICA_S 1.500 !
ATOM CA26 ICA_S 1.500 !
ATOM CA27 ICA_S 1.500 !
ATOM CA28 ICA_S 1.500 !
ATOM CA29 ICA_S 1.500 !
ATOM CA30 ICA_S 1.500 !
ATOM SI7 ISC1 1.000 !
ATOM SI8 ISC1 1.000 !
ATOM SI9 ISC1 1.000 !
ATOM SI10 ISC1 1.000 !
ATOM SI11 ISC1 1.000 !
ATOM SI12 ISC1 1.000 !
ATOM O25 IOC1 -1.000 !
ATOM O26 IOC2 -1.500 !
ATOM O27 IOC2 -1.500 !
ATOM O28 IOC1 -1.000 !
ATOM O29 IOC1 -1.000 !
ATOM O30 IOC1 -1.000 !
ATOM O31 IOC1 -1.000 !
ATOM O32 IOC1 -1.000 !
ATOM O33 IOC1 -1.000 !
ATOM O34 IOC1 -1.000 !
ATOM O35 IOC1 -1.000 !
ATOM O36 IOC2 -1.500 !
ATOM O37 IOC2 -1.500 !
ATOM O38 IOC2 -1.500 !
ATOM O39 IOC2 -1.500 !
ATOM O40 IOC1 -1.000 !
ATOM O41 IOC1 -1.000 !
ATOM O42 IOC1 -1.000 !
ATOM O43 IOC1 -1.000 !
ATOM O44 IOC1 -1.000 !
ATOM CA31 ICA_S 1.500 !
ATOM CA32 ICA_S 1.500 !
ATOM CA33 ICA_S 1.500 !
ATOM CA34 ICA_S 1.500 !
ATOM CA35 ICA_S 1.500 !
ATOM CA36 ICA_S 1.500 !
ATOM O45 IOC1 -1.000 !
ATOM O46 IOC1 -1.000 !
ATOM O47 IOC1 -1.000 !
ATOM O48 IOC1 -1.000 !
ATOM O49 IOC1 -1.000 !
ATOM O50 IOC1 -1.000 !
ATOM O51 IOC1 -1.000 !
ATOM O52 IOC1 -1.000 !
ATOM O53 IOC1 -1.000 !
ATOM O54 IOC1 -1.000 !
ATOM O55 IOC1 -1.000 !
ATOM O56 IOC1 -1.000 !
ATOM O57 IOC1 -1.000 !
ATOM O58 IOC1 -1.000 !
ATOM O59 IOC1 -1.000 !
ATOM O60 IOC1 -1.000 !
BOND SI1 O13 SI1 O51 SI1 O52 SI1 O53
BOND SI2 O7 SI2 O14 SI2 O44 SI2 O54
BOND SI3 O5 SI3 O8 SI3 O21 SI3 O55
BOND SI4 O6 SI4 O56 SI4 O57 SI4 O22
BOND SI5 O42 SI5 O49 SI5 O58 SI5 O59
BOND SI6 O25 SI6 O43 SI6 O50 SI6 O60
BOND SI7 O32 SI7 O17 SI7 O47 SI7 O40
BOND SI8 O18 SI8 O33 SI8 O41 SI8 O48
BOND SI9 O28 SI9 O30 SI9 O34 SI9 O45
BOND SI10 O31 SI10 O46 SI10 O29 SI10 O35
BOND SI11 O1 SI11 O15 SI11 O19 SI11 O23
BOND SI12 O2 SI12 O16 SI12 O24 SI12 O20
RESI TS001 0.000 ! tricalcuim silicate [Ca3O(SiO4)]6 in kind of cement minerals
GROUP ! residue1 ! C=CaO S=SiO2 C3=Ca3O3 C3S=Ca3O3SiO2 Ca:Si:O=3:1:5
ATOM CA1 ICA_S 1.500 !
ATOM CA2 ICA_S 1.500 ! CA16
ATOM CA3 ICA_S 1.500 !
ATOM CA4 ICA_S 1.500 ! O25 O22 O30 O27
ATOM CA5 ICA_S 1.500 ! O23 | O24 O28 | O29
ATOM CA6 ICA_S 1.500 ! \ | / \ | /
ATOM SI1 ISC1 1.000 ! SI5 CA15 SI6 CA18
ATOM SI2 ISC1 1.000 ! | |
ATOM SI3 ISC1 1.000 ! O21 O26
ATOM O1 IOC1 -1.000 ! CA13
ATOM O2 IOC2 -1.500 !
ATOM O3 IOC1 -1.000 !
ATOM O4 IOC1 -1.000 !
ATOM O5 IOC1 -1.000 !
ATOM O6 IOC1 -1.000 ! O15 CA7 O20
ATOM O7 IOC2 -1.500 !
ATOM O8 IOC2 -1.500 ! CA9 O11 CA12 O16
ATOM O9 IOC1 -1.000 ! | |
ATOM O10 IOC1 -1.000 ! CA8 / | \ CA11 / | \
ATOM O11 IOC1 -1.000 ! O12 | O14 O17 | O19
ATOM O12 IOC1 -1.000 ! O13 O18
ATOM CA7 ICA_S 1.500 !
ATOM CA8 ICA_S 1.500 ! CA10
ATOM CA9 ICA_S 1.500 !
ATOM O13 IOC1 -1.000 !
ATOM O14 IOC1 -1.000 !
ATOM O15 IOC1 -1.000 !
ATOM CA10 ICA_S 1.500 !
ATOM CA11 ICA_S 1.500 ! O5 O1 O10 O6
ATOM CA12 ICA_S 1.500 ! | CA3 | CA6
ATOM CA13 ICA_S 1.500 ! SI1 SI2
ATOM CA14 ICA_S 1.500 ! / | \ / | \
ATOM CA15 ICA_S 1.500 ! O2 | O4 O7 | O9
ATOM SI4 ISC1 1.000 ! O3 CA2 O8 CA5
ATOM SI5 ISC1 1.000 !
ATOM SI6 ISC1 1.000 ! CA1
ATOM O16 IOC1 -1.000 !
ATOM O17 IOC2 -1.500 !
ATOM O18 IOC1 -1.000 !
ATOM O19 IOC1 -1.000 !
ATOM O20 IOC1 -1.000 !
ATOM O21 IOC1 -1.000 !
ATOM O22 IOC2 -1.500 !
ATOM O23 IOC2 -1.500 !
ATOM O24 IOC1 -1.000 !
ATOM O25 IOC1 -1.000 !
ATOM O26 IOC1 -1.000 !
ATOM O27 IOC1 -1.000 !
ATOM CA16 ICA_S 1.500 !
ATOM CA17 ICA_S 1.500 !
ATOM CA18 ICA_S 1.500 !
ATOM O28 IOC1 -1.000 !
ATOM O29 IOC1 -1.000 !
ATOM O30 IOC1 -1.000 !
BOND SI1 O5 SI1 O9 SI1 O14 SI1 O26
BOND SI2 O3 SI2 O4 SI2 O6 SI2 O13
BOND SI3 O16 SI3 O25 SI3 O27 SI3 O30
BOND SI4 O11 SI4 O20 SI4 O24 SI4 O29
BOND SI5 O18 SI5 O19 SI5 O21 SI5 O28
BOND SI6 O1 SI6 O10 SI6 O12 SI6 O15
RESI TSR001 0.000 ! tricalcuim silicate [Ca3O(SiO4)]6 in kind of cement minerals
GROUP ! C=CaO S=SiO2 C3=Ca3O3 C3S=Ca3O3SiO2 Ca:Si:O=3:1:5
ATOM CA1 ICA_S 1.500 !
ATOM CA2 ICA_S 1.500 !
ATOM CA3 ICA_S 1.500 !
ATOM CA4 ICA_S 1.500 !
ATOM CA5 ICA_S 1.500 !
ATOM CA6 ICA_S 1.500 !
ATOM CA7 ICA_S 1.500 !
ATOM CA8 ICA_S 1.500 !
ATOM CA9 ICA_S 1.500 !
ATOM CA10 ICA_S 1.500 !
ATOM CA11 ICA_S 1.500 !
ATOM CA12 ICA_S 1.500 !
ATOM CA13 ICA_S 1.500 !
ATOM CA14 ICA_S 1.500 !
ATOM CA15 ICA_S 1.500 !
ATOM CA16 ICA_S 1.500 !
ATOM CA17 ICA_S 1.500 !
ATOM CA18 ICA_S 1.500 !
ATOM SI1 ISC1 1.000 !
ATOM SI2 ISC1 1.000 !
ATOM SI3 ISC1 1.000 !
ATOM SI4 ISC1 1.000 !
ATOM SI5 ISC1 1.000 !
ATOM SI6 ISC1 1.000 !
ATOM SI7 ISC1 1.000 !
ATOM SI8 ISC1 1.000 !
ATOM SI9 ISC1 1.000 !
ATOM O1 IOC1 -1.000 !
ATOM O2 IOC1 -1.000 !
ATOM O3 IOC1 -1.000 !
ATOM O4 IOC2 -1.500 !
ATOM O5 IOC2 -1.500 !
ATOM O6 IOC2 -1.500 !
ATOM O7 IOC1 -1.000 !
ATOM O8 IOC1 -1.000 !
ATOM O9 IOC1 -1.000 !
ATOM O10 IOC1 -1.000 !
ATOM O11 IOC1 -1.000 !
ATOM O12 IOC1 -1.000 !
ATOM O13 IOC1 -1.000 !
ATOM O14 IOC1 -1.000 !
ATOM O15 IOC1 -1.000 !
ATOM O16 IOC2 -1.500 !
ATOM O17 IOC2 -1.500 !
ATOM O18 IOC2 -1.500 !
ATOM O19 IOC2 -1.500 !
ATOM O20 IOC2 -1.500 !
ATOM O21 IOC2 -1.500 !
ATOM O22 IOC1 -1.000 !
ATOM O23 IOC1 -1.000 !
ATOM O24 IOC1 -1.000 !
ATOM O25 IOC1 -1.000 !
ATOM O26 IOC1 -1.000 !
ATOM O27 IOC1 -1.000 !
ATOM O28 IOC1 -1.000 !
ATOM O29 IOC1 -1.000 !
ATOM CA19 ICA_S 1.500 !
ATOM CA20 ICA_S 1.500 !
ATOM CA21 ICA_S 1.500 !
ATOM CA22 ICA_S 1.500 !
ATOM CA23 ICA_S 1.500 !
ATOM CA24 ICA_S 1.500 !
ATOM CA25 ICA_S 1.500 !
ATOM CA26 ICA_S 1.500 !
ATOM CA27 ICA_S 1.500 !
ATOM O30 IOC1 -1.000 !
ATOM O31 IOC1 -1.000 !
ATOM O32 IOC1 -1.000 !
ATOM O33 IOC1 -1.000 !
ATOM O34 IOC1 -1.000 !
ATOM CA28 ICA_S 1.500 !
ATOM CA29 ICA_S 1.500 !
ATOM CA30 ICA_S 1.500 !
ATOM CA31 ICA_S 1.500 !
ATOM CA32 ICA_S 1.500 !
ATOM CA33 ICA_S 1.500 !
ATOM CA34 ICA_S 1.500 !
ATOM CA35 ICA_S 1.500 !
ATOM CA36 ICA_S 1.500 !
ATOM CA37 ICA_S 1.500 !
ATOM CA38 ICA_S 1.500 !
ATOM CA39 ICA_S 1.500 !
ATOM CA40 ICA_S 1.500 !
ATOM CA41 ICA_S 1.500 !
ATOM CA42 ICA_S 1.500 !
ATOM CA43 ICA_S 1.500 !
ATOM CA44 ICA_S 1.500 !
ATOM CA45 ICA_S 1.500 !
ATOM SI10 ISC1 1.000 !
ATOM SI11 ISC1 1.000 !
ATOM SI12 ISC1 1.000 !
ATOM SI13 ISC1 1.000 !
ATOM SI14 ISC1 1.000 !
ATOM SI15 ISC1 1.000 !
ATOM SI16 ISC1 1.000 !
ATOM SI17 ISC1 1.000 !
ATOM SI18 ISC1 1.000 !
ATOM O35 IOC1 -1.000 !
ATOM O36 IOC1 -1.000 !
ATOM O37 IOC2 -1.500 !
ATOM O38 IOC2 -1.500 !
ATOM O39 IOC2 -1.500 !
ATOM O40 IOC1 -1.000 !
ATOM O41 IOC1 -1.000 !
ATOM O42 IOC1 -1.000 !
ATOM O43 IOC1 -1.000 !
ATOM O44 IOC1 -1.000 !
ATOM O45 IOC1 -1.000 !
ATOM O46 IOC1 -1.000 !
ATOM O47 IOC1 -1.000 !
ATOM O48 IOC1 -1.000 !
ATOM O49 IOC1 -1.000 !
ATOM O50 IOC1 -1.000 !
ATOM O51 IOC1 -1.000 !
ATOM O52 IOC2 -1.500 !
ATOM O53 IOC2 -1.500 !
ATOM O54 IOC2 -1.500 !
ATOM O55 IOC2 -1.500 !
ATOM O56 IOC2 -1.500 !
ATOM O57 IOC2 -1.500 !
ATOM O58 IOC1 -1.000 !
ATOM O59 IOC1 -1.000 !
ATOM O60 IOC1 -1.000 !
ATOM O61 IOC1 -1.000 !
ATOM O62 IOC1 -1.000 !
ATOM O63 IOC1 -1.000 !
ATOM O64 IOC1 -1.000 !
ATOM O65 IOC1 -1.000 !
ATOM O66 IOC1 -1.000 !
ATOM CA46 ICA_S 1.500 !
ATOM CA47 ICA_S 1.500 !
ATOM CA48 ICA_S 1.500 !
ATOM CA49 ICA_S 1.500 !
ATOM CA50 ICA_S 1.500 !
ATOM CA51 ICA_S 1.500 !
ATOM CA52 ICA_S 1.500 !
ATOM CA53 ICA_S 1.500 !
ATOM CA54 ICA_S 1.500 !
ATOM O67 IOC1 -1.000 !
ATOM O68 IOC1 -1.000 !
ATOM O69 IOC1 -1.000 !
ATOM O70 IOC1 -1.000 !
ATOM O71 IOC1 -1.000 !
ATOM O72 IOC1 -1.000 !
ATOM O73 IOC1 -1.000 !
ATOM O74 IOC1 -1.000 !
ATOM O75 IOC1 -1.000 !
ATOM O76 IOC1 -1.000 !
ATOM O77 IOC1 -1.000 !
ATOM O78 IOC1 -1.000 !
ATOM O79 IOC1 -1.000 !
ATOM O80 IOC1 -1.000 !
ATOM O81 IOC1 -1.000 !
ATOM O82 IOC1 -1.000 !
ATOM O83 IOC1 -1.000 !
ATOM O84 IOC1 -1.000 !
ATOM O85 IOC1 -1.000 !
ATOM O86 IOC1 -1.000 !
ATOM O87 IOC1 -1.000 !
ATOM O88 IOC1 -1.000 !
ATOM O89 IOC1 -1.000 !
ATOM O90 IOC1 -1.000 !
BOND SI1 O72 SI1 O73 SI1 O74 SI1 O75
BOND SI2 O12 SI2 O76 SI2 O62 SI2 O30
BOND SI3 O13 SI3 O31 SI3 O63 SI3 O77
BOND SI4 O78 SI4 O80 SI4 O7 SI4 O79
BOND SI5 O8 SI5 O10 SI5 O14 SI5 O81
BOND SI6 O11 SI6 O15 SI6 O82 SI6 O9
BOND SI7 O35 SI7 O64 SI7 O60 SI7 O83
BOND SI8 O36 SI8 O65 SI8 O61 SI8 O84
BOND SI9 O85 SI9 O86 SI9 O87 SI9 O66
BOND SI10 O46 SI10 O88 SI10 O89 SI10 O90
BOND SI11 O47 SI11 O25 SI11 O70 SI11 O58
BOND SI12 O26 SI12 O48 SI12 O59 SI12 O71
BOND SI13 O40 SI13 O43 SI13 O49 SI13 O67
BOND SI14 O41 SI14 O44 SI14 O50 SI14 O68
BOND SI15 O42 SI15 O45 SI15 O51 SI15 O69
BOND SI16 O1 SI16 O22 SI16 O32 SI16 O27
BOND SI17 O2 SI17 O28 SI17 O23 SI17 O33
BOND SI18 O3 SI18 O24 SI18 O29 SI18 O34
RESI ETTR 0.000 !
GROUP ! residue1 !
ATOM Al1 IAC2 1.200 !
ATOM O1 IOC5 -0.900 !
ATOM O2 IOC8 -0.900 !
ATOM O3 IOC9 -0.900 !
ATOM O4 IOC10 -0.900 !
ATOM O5 IOC6 -0.900 !
ATOM O6 IOC7 -0.900 !
ATOM H1 IHOC 0.350 !
ATOM H2 IHOC 0.350 !
ATOM H3 IHOC 0.350 !
ATOM H4 IHOC 0.350 !
ATOM H5 IHOC 0.350 !
ATOM H6 IHOC 0.350 !
GROUP ! residue1 !
ATOM S1 IS_AN 0.600 !
ATOM O7 IOC11 -0.600 !
ATOM O8 IOC11 -0.600 !
ATOM O9 IOC11 -0.600 !
ATOM O10 IOC11 -0.600 !
ATOM S2 IS_AN 0.600 !
ATOM O11 IOC11 -0.600 !
ATOM O12 IOC11 -0.600 !
ATOM O13 IOC11 -0.600 !
ATOM O14 IOC11 -0.600 !
GROUP ! residue1 !
ATOM CA1 ICA_E 1.600 !
ATOM CA2 ICA_E 1.600 !
ATOM CA3 ICA_E 1.600 !
GROUP ! residue1 !
ATOM H7 IH_SC 0.410 !
ATOM H8 IH_SC 0.410 !
ATOM O15 IO_SC -0.820 !
ATOM H9 IH_SC 0.410 !
ATOM H10 IH_SC 0.410 !
ATOM O16 IO_SC -0.820 !
ATOM H11 IH_SC 0.410 !
ATOM H12 IH_SC 0.410 !
ATOM O17 IO_SC -0.820 !
ATOM H13 IH_SC 0.410 !
ATOM H14 IH_SC 0.410 !
ATOM O18 IO_SC -0.820 !
ATOM H15 IH_SC 0.410 !
ATOM H16 IH_SC 0.410 !
ATOM O19 IO_SC -0.820 !
ATOM H17 IH_SC 0.410 !
ATOM H18 IH_SC 0.410 !
ATOM O20 IO_SC -0.820 !
ATOM H19 IH_SC 0.410 !
ATOM H20 IH_SC 0.410 !
ATOM O21 IO_SC -0.820 !
ATOM H21 IH_SC 0.410 !
ATOM H22 IH_SC 0.410 !
ATOM O22 IO_SC -0.820 !
ATOM H23 IH_SC 0.410 !
ATOM H24 IH_SC 0.410 !
ATOM O23 IO_SC -0.820 !
ATOM H25 IH_SC 0.410 !
ATOM H26 IH_SC 0.410 !
ATOM O24 IO_SC -0.820 !
ATOM H27 IH_SC 0.410 !
ATOM H28 IH_SC 0.410 !
ATOM O25 IO_SC -0.820 !
ATOM H29 IH_SC 0.410 !
ATOM H30 IH_SC 0.410 !
ATOM O26 IO_SC -0.820 !
GROUP ! residue2 !
ATOM Al2 IAC2 1.200 !
ATOM O27 IOC6 -0.900 !
ATOM O28 IOC9 -0.900 !
ATOM O29 IOC10 -0.900 !
ATOM O30 IOC8 -0.900 !
ATOM O31 IOC7 -0.900 !
ATOM O32 IOC5 -0.900 !
ATOM H31 IHOC 0.350 !
ATOM H32 IHOC 0.350 !
ATOM H33 IHOC 0.350 !
ATOM H34 IHOC 0.350 !
ATOM H35 IHOC 0.350 !
ATOM H36 IHOC 0.350 !
GROUP ! residue2 !
ATOM S3 IS_AN 0.600 !
ATOM O33 IOC11 -0.600 !
ATOM O34 IOC11 -0.600 !
ATOM O35 IOC11 -0.600 !
ATOM O36 IOC11 -0.600 !
GROUP ! residue2 !
ATOM CA4 ICA_E 1.600 !
ATOM CA5 ICA_E 1.600 !
ATOM CA6 ICA_E 1.600 !
GROUP ! residue2 !
ATOM H37 IH_SC 0.410 !
ATOM H38 IH_SC 0.410 !
ATOM O37 IO_SC -0.820 !
ATOM H39 IH_SC 0.410 !
ATOM H40 IH_SC 0.410 !
ATOM O38 IO_SC -0.820 !
ATOM H41 IH_SC 0.410 !
ATOM H42 IH_SC 0.410 !
ATOM O39 IO_SC -0.820 !
ATOM H43 IH_SC 0.410 !
ATOM H44 IH_SC 0.410 !
ATOM O40 IO_SC -0.820 !
ATOM H45 IH_SC 0.410 !
ATOM H46 IH_SC 0.410 !
ATOM O41 IO_SC -0.820 !
ATOM H47 IH_SC 0.410 !
ATOM H48 IH_SC 0.410 !
ATOM O42 IO_SC -0.820 !
ATOM H49 IH_SC 0.410 !
ATOM H50 IH_SC 0.410 !
ATOM O43 IO_SC -0.820 !
ATOM H51 IH_SC 0.410 !
ATOM H52 IH_SC 0.410 !
ATOM O44 IO_SC -0.820 !
ATOM H53 IH_SC 0.410 !
ATOM H54 IH_SC 0.410 !
ATOM O45 IO_SC -0.820 !
ATOM H55 IH_SC 0.410 !
ATOM H56 IH_SC 0.410 !
ATOM O46 IO_SC -0.820 !
ATOM H57 IH_SC 0.410 !
ATOM H58 IH_SC 0.410 !
ATOM O47 IO_SC -0.820 !
ATOM H59 IH_SC 0.410 !
ATOM H60 IH_SC 0.410 !
ATOM O48 IO_SC -0.820 !
ATOM H61 IH_SC 0.410 !
ATOM H62 IH_SC 0.410 !
ATOM O49 IO_SC -0.820 !
ATOM H63 IH_SC 0.410 !
ATOM H64 IH_SC 0.410 !
ATOM O50 IO_SC -0.820 !
ATOM H65 IH_SC 0.410 !
ATOM H66 IH_SC 0.410 !
ATOM O51 IO_SC -0.820 !
GROUP ! residue3 !
ATOM Al3 IAC2 1.200 !
ATOM O52 IOC9 -0.900 !
ATOM O53 IOC6 -0.900 !
ATOM O54 IOC7 -0.900 !
ATOM O55 IOC5 -0.900 !
ATOM O56 IOC10 -0.900 !
ATOM O57 IOC8 -0.900 !
ATOM H67 IHOC 0.350 !
ATOM H68 IHOC 0.350 !
ATOM H69 IHOC 0.350 !
ATOM H70 IHOC 0.350 !
ATOM H71 IHOC 0.350 !
ATOM H72 IHOC 0.350 !
GROUP ! residue3 !
ATOM S4 IS_AN 0.600 !
ATOM O58 IOC11 -0.600 !
ATOM O59 IOC11 -0.600 !
ATOM O60 IOC11 -0.600 !
ATOM O61 IOC11 -0.600 !
ATOM S5 IS_AN 0.600 !
ATOM O62 IOC11 -0.600 !
ATOM O63 IOC11 -0.600 !
ATOM O64 IOC11 -0.600 !
ATOM O65 IOC11 -0.600 !
GROUP ! residue3 !
ATOM CA7 ICA_E 1.600 !
ATOM CA8 ICA_E 1.600 !
ATOM CA9 ICA_E 1.600 !
GROUP ! residue3 !
ATOM H73 IH_SC 0.410 !
ATOM H74 IH_SC 0.410 !
ATOM O66 IO_SC -0.820 !
ATOM H75 IH_SC 0.410 !
ATOM H76 IH_SC 0.410 !
ATOM O67 IO_SC -0.820 !
ATOM H77 IH_SC 0.410 !
ATOM H78 IH_SC 0.410 !
ATOM O68 IO_SC -0.820 !
ATOM H79 IH_SC 0.410 !
ATOM H80 IH_SC 0.410 !
ATOM O69 IO_SC -0.820 !
ATOM H81 IH_SC 0.410 !
ATOM H82 IH_SC 0.410 !
ATOM O70 IO_SC -0.820 !
ATOM H83 IH_SC 0.410 !
ATOM H84 IH_SC 0.410 !
ATOM O71 IO_SC -0.820 !
ATOM H85 IH_SC 0.410 !
ATOM H86 IH_SC 0.410 !
ATOM O72 IO_SC -0.820 !
ATOM H87 IH_SC 0.410 !
ATOM H88 IH_SC 0.410 !
ATOM O73 IO_SC -0.820 !
ATOM H89 IH_SC 0.410 !
ATOM H90 IH_SC 0.410 !
ATOM O74 IO_SC -0.820 !
ATOM H91 IH_SC 0.410 !
ATOM H92 IH_SC 0.410 !
ATOM O75 IO_SC -0.820 !
ATOM H93 IH_SC 0.410 !
ATOM H94 IH_SC 0.410 !
ATOM O76 IO_SC -0.820 !
ATOM H95 IH_SC 0.410 !
ATOM H96 IH_SC 0.410 !
ATOM O77 IO_SC -0.820 !
GROUP ! residue4 !
ATOM Al4 IAC2 1.200 !
ATOM O78 IOC6 -0.900 !
ATOM O79 IOC9 -0.900 !
ATOM O80 IOC8 -0.900 !
ATOM O81 IOC10 -0.900 !
ATOM O82 IOC5 -0.900 !
ATOM O83 IOC7 -0.900 !
ATOM H97 IHOC 0.350 !
ATOM H98 IHOC 0.350 !
ATOM H99 IHOC 0.350 !
ATOM H100 IHOC 0.350 !
ATOM H101 IHOC 0.350 !
ATOM H102 IHOC 0.350 !
GROUP ! residue4 !
ATOM S6 IS_AN 0.600 !
ATOM O84 IOC11 -0.600 !
ATOM O85 IOC11 -0.600 !
ATOM O86 IOC11 -0.600 !
ATOM O87 IOC11 -0.600 !
GROUP ! residue4 !
ATOM CA10 ICA_E 1.600 !
ATOM CA11 ICA_E 1.600 !
ATOM CA12 ICA_E 1.600 !
GROUP ! residue4 !
ATOM H103 IH_SC 0.410 !
ATOM H104 IH_SC 0.410 !
ATOM O88 IO_SC -0.820 !
ATOM H105 IH_SC 0.410 !
ATOM H106 IH_SC 0.410 !
ATOM O89 IO_SC -0.820 !
ATOM H107 IH_SC 0.410 !
ATOM H108 IH_SC 0.410 !
ATOM O90 IO_SC -0.820 !
ATOM H109 IH_SC 0.410 !
ATOM H110 IH_SC 0.410 !
ATOM O91 IO_SC -0.820 !
ATOM H111 IH_SC 0.410 !
ATOM H112 IH_SC 0.410 !
ATOM O92 IO_SC -0.820 !
ATOM H113 IH_SC 0.410 !
ATOM H114 IH_SC 0.410 !
ATOM O93 IO_SC -0.820 !
ATOM H115 IH_SC 0.410 !
ATOM H116 IH_SC 0.410 !
ATOM O94 IO_SC -0.820 !
ATOM H117 IH_SC 0.410 !
ATOM H118 IH_SC 0.410 !
ATOM O95 IO_SC -0.820 !
ATOM H119 IH_SC 0.410 !
ATOM H120 IH_SC 0.410 !
ATOM O96 IO_SC -0.820 !
ATOM H121 IH_SC 0.410 !
ATOM H122 IH_SC 0.410 !
ATOM O97 IO_SC -0.820 !
ATOM H123 IH_SC 0.410 !
ATOM H124 IH_SC 0.410 !
ATOM O98 IO_SC -0.820 !
ATOM H125 IH_SC 0.410 !
ATOM H126 IH_SC 0.410 !
ATOM O99 IO_SC -0.820 !
ATOM H127 IH_SC 0.410 !
ATOM H128 IH_SC 0.410 !
ATOM O100 IO_SC -0.820 !
ATOM H129 IH_SC 0.410 !
ATOM H130 IH_SC 0.410 !
ATOM O101 IO_SC -0.820 !
ATOM H131 IH_SC 0.410 !
ATOM H132 IH_SC 0.410 !
ATOM O102 IO_SC -0.820 !
BOND Al1 O1 Al1 O2 Al1 O3 Al1 O4 ! resiue_1
BOND Al1 O5 Al1 O6 O1 H1 O2 H2 ! AlO6H6
BOND O3 H3 O4 H4 O5 H5 O6 H6 !
BOND S1 O7 S1 O8 S1 O9 S1 O10 ! SiO4
BOND S2 O11 S2 O12 S2 O13 S2 O14 ! SiO4
BOND O15 H7 O15 H8 O16 H9 O16 H10 ! H2O
BOND O17 H11 O17 H12 O18 H13 O18 H14 ! H2O
BOND O19 H15 O19 H16 O20 H17 O20 H18 ! H2O
BOND O21 H19 O21 H20 O22 H21 O22 H22 ! H2O
BOND O23 H23 O23 H24 O24 H25 O24 H26 ! H2O
BOND O25 H27 O25 H28 O26 H29 O26 H30 ! H2O
BOND Al2 O27 Al2 O28 Al2 O29 Al2 O30 ! residue_2
BOND Al2 O31 Al2 O32 O27 H31 O28 H32 ! AlO6H6
BOND O29 H33 O30 H34 O31 H35 O32 H36 !
BOND S3 O33 S3 O34 S3 O35 S3 O36 ! SiO4
BOND O37 H37 O37 H38 O38 H39 O38 H40 ! SiO4
BOND O39 H41 O39 H42 O40 H43 O40 H44 ! H2O
BOND O41 H45 O41 H46 O42 H47 O42 H48 ! H2O
BOND O43 H49 O43 H50 O44 H51 O44 H52 ! H2O
BOND O45 H53 O45 H54 O46 H55 O46 H56 ! H2O
BOND O47 H57 O47 H58 O48 H59 O48 H60 ! H2O
BOND O49 H61 O49 H62 O50 H63 O50 H64 ! H2O
BOND O51 H65 O51 H66 Al3 O52 Al3 O53 ! resi
BOND Al3 O54 Al3 O55 Al3 O56 Al3 O57 ! AlO6
BOND O52 H67 O53 H68 O54 H69 O55 H70 !
BOND O56 H71 O57 H72 S4 O58 S4 O59 !
BOND S4 O60 S4 O61 S5 O62 S5 O63 ! SiO4
BOND S5 O64 S5 O65 O66 H73 O66 H74 ! SiO4
BOND O67 H75 O67 H76 O68 H77 O68 H78 ! H2O
BOND O69 H79 O69 H80 O70 H81 O70 H82 ! H2O
BOND O71 H83 O71 H84 O72 H85 O72 H86 ! H2O
BOND O73 H87 O73 H88 O74 H89 O74 H90 ! H2O
BOND O75 H91 O75 H92 O76 H93 O76 H94 ! H2O
BOND O77 H95 O77 H96 Al4 O78 Al4 O79 ! residue_3
BOND Al4 O80 Al4 O81 Al4 O82 Al4 O83 ! AlO6H6
BOND O78 H97 O79 H98 O80 H99 O81 H100 !
BOND O82 H101 O83 H102 S6 O84 S6 O85 !
BOND S6 O86 S6 O87 O88 H103 O88 H104 ! SiO4
BOND O89 H105 O89 H106 O90 H107 O90 H108 ! H2O
BOND O91 H109 O91 H110 O92 H111 O92 H112 ! H2O
BOND O93 H113 O93 H114 O94 H115 O94 H116 ! H2O
BOND O95 H117 O95 H118 O96 H119 O96 H120 ! H2O
BOND O97 H121 O97 H122 O98 H123 O98 H124 ! H2O
BOND O99 H125 O99 H126 O100 H127 O100 H128 ! H2O
BOND O101 H129 O101 H130 O102 H131 O102 H132 ! H2O
!
!IC I J K L R(I(J/K))T(I(JK/KJ)) PHI T(JKL) R(KL)
IC O2 O1 *AL1 O3 2.0200 180.00 72.00 90.00 2.0200
IC O2 O1 *AL1 O4 2.0200 180.00 144.00 90.00 2.0200
IC O2 O1 *AL1 O5 2.0200 180.00 -144.00 90.00 2.0200
IC O2 O1 *AL1 O6 2.0200 180.00 -72.00 90.00 2.0200
IC O2 AL1 O1 H1 2.0200 180.00 180.00 115.00 0.9290
IC O1 AL1 O2 H2 2.0200 180.00 180.00 115.00 0.9290
IC O1 AL1 O3 H3 2.0200 90.00 180.00 115.00 0.9290
IC O1 AL1 O4 H4 2.0200 90.00 180.00 115.00 0.9290
IC O1 AL1 O5 H5 2.0200 90.00 180.00 115.00 0.9290
IC O1 AL1 O6 H6 2.0200 90.00 180.00 115.00 0.9290
IC O8 O7 *S1 O9 1.5000 109.50 120.00 109.50 1.5000
IC O8 O7 *S1 O10 1.5000 109.50 -120.00 109.50 1.5000
IC O12 O11 *S2 O13 1.5000 109.50 120.00 109.50 1.5000
IC O12 O11 *S2 O14 1.5000 109.50 -120.00 109.50 1.5000
IC O28 O27 *AL2 O29 2.0200 180.00 72.00 90.00 2.0200
IC O28 O27 *AL2 O30 2.0200 180.00 144.00 90.00 2.0200
IC O28 O27 *AL2 O31 2.0200 180.00 -144.00 90.00 2.0200
IC O28 O27 *AL2 O32 2.0200 180.00 -72.00 90.00 2.0200
IC O28 AL2 O27 H31 2.0200 180.00 180.00 115.00 0.9290
IC O27 AL2 O28 H32 2.0200 180.00 180.00 115.00 0.9290
IC O27 AL2 O29 H33 2.0200 90.00 180.00 115.00 0.9290
IC O27 AL2 O30 H34 2.0200 90.00 180.00 115.00 0.9290
IC O27 AL2 O31 H35 2.0200 90.00 180.00 115.00 0.9290
IC O27 AL2 O32 H36 2.0200 90.00 180.00 115.00 0.9290
IC O34 O33 *S3 O35 1.5000 109.50 120.00 109.50 1.5000
IC O34 O33 *S3 O36 1.5000 109.50 -120.00 109.50 1.5000
IC O53 O52 *AL3 O54 2.0200 180.00 72.00 90.00 2.0200
IC O53 O52 *AL3 O55 2.0200 180.00 144.00 90.00 2.0200
IC O53 O52 *AL3 O56 2.0200 180.00 -144.00 90.00 2.0200
IC O53 O52 *AL3 O57 2.0200 180.00 -72.00 90.00 2.0200
IC O53 AL3 O52 H67 2.0200 180.00 180.00 115.00 0.9290
IC O52 AL3 O53 H68 2.0200 180.00 180.00 115.00 0.9290
IC O52 AL3 O54 H69 2.0200 90.00 180.00 115.00 0.9290
IC O52 AL3 O55 H70 2.0200 90.00 180.00 115.00 0.9290
IC O52 AL3 O56 H71 2.0200 90.00 180.00 115.00 0.9290
IC O52 AL3 O57 H72 2.0200 90.00 180.00 115.00 0.9290
IC O59 O58 *S4 O60 1.5000 109.50 120.00 109.50 1.5000
RESI TB004 0.000 !
GROUP !
ATOM SI1 ISC3 1.000 !
ATOM SI2 ISC2 1.000 !
ATOM SI3 ISC2 1.000 !
ATOM SI4 ISC3 1.000 !
ATOM SI5 ISC2 1.000 !
ATOM SI6 ISC2 1.000 !
ATOM O1 IOC12 -0.600 !
ATOM O2 IOC13 -0.925 !
ATOM O3 IOC13 -0.925 !
ATOM O4 IOC12 -0.600 !
ATOM O5 IOC12 -0.600 !
ATOM O6 IOC13 -0.925 !
ATOM O7 IOC13 -0.925 !
ATOM O8 IOC14 -0.660 !
ATOM O9 IOC12 -0.500 !
ATOM O10 IOC12 -0.600 !
ATOM O11 IOC13 -0.925 !
ATOM O12 IOC13 -0.925 !
ATOM O13 IOC12 -0.600 !
ATOM O14 IOC13 -0.925 !
ATOM O15 IOC13 -0.925 !
ATOM O16 IOC12 -0.600 !
ATOM O17 IOC14 -0.660 !
ATOM H1 IHOY 0.410 !
ATOM H2 IHOY 0.410 !
ATOM O18 IO_SC -0.820 !
ATOM H3 IH_SC 0.410 !
ATOM H4 IH_SC 0.410 !
ATOM O19 IO_SC -0.820 !
ATOM H5 IH_SC 0.410 !
ATOM H6 IH_SC 0.410 !
ATOM O20 IO_SC -0.820 !
ATOM H7 IH_SC 0.410 !
ATOM H8 IH_SC 0.410 !
ATOM O21 IO_SC -0.820 !
ATOM H9 IH_SC 0.410 !
ATOM H10 IH_SC 0.410 !
ATOM O22 IO_SC -0.820 !
ATOM H11 IH_SC 0.410 !
ATOM H12 IH_SC 0.410 !
ATOM CA1 ICA_T 1.500 !
ATOM CA2 ICA_T 1.500 !
ATOM CA3 ICA_T 1.500 !
ATOM CA4 ICA_T 1.500 !
GROUP !
ATOM SI7 ISC2 1.000 !
ATOM SI8 ISC2 1.000 !
ATOM SI9 ISC3 1.000 !
ATOM SI10 ISC3 1.000 !
ATOM SI11 ISC2 1.000 !
ATOM SI12 ISC2 1.000 !
ATOM O23 IOC13 -0.925 !
ATOM O24 IOC13 -0.925 !
ATOM O25 IOC12 -0.600 !
ATOM O26 IOC13 -0.925 !
ATOM O27 IOC13 -0.925 !
ATOM O28 IOC12 -0.600 !
ATOM O29 IOC14 -0.660 !
ATOM O30 IOC12 -0.600 !
ATOM O31 IOC12 -0.500 !
ATOM O32 IOC14 -0.660 !
ATOM O33 IOC12 -0.600 !
ATOM O34 IOC12 -0.600 !
ATOM O35 IOC13 -0.925 !
ATOM O36 IOC13 -0.925 !
ATOM O37 IOC12 -0.600 !
ATOM O38 IOC13 -0.925 !
ATOM O39 IOC13 -0.925 !
ATOM H13 IHOY 0.410 !
ATOM H14 IHOY 0.410 !
ATOM O40 IO_SC -0.820 !
ATOM H15 IH_SC 0.410 !
ATOM H16 IH_SC 0.410 !
ATOM O41 IO_SC -0.820 !
ATOM H17 IH_SC 0.410 !
ATOM H18 IH_SC 0.410 !
ATOM O42 IO_SC -0.820 !
ATOM H19 IH_SC 0.410 !
ATOM H20 IH_SC 0.410 !
ATOM O43 IO_SC -0.820 !
ATOM H21 IH_SC 0.410 !
ATOM H22 IH_SC 0.410 !
ATOM O44 IO_SC -0.820 !
ATOM H23 IH_SC 0.410 !
ATOM H24 IH_SC 0.410 !
ATOM CA5 ICA_T 1.500 !
ATOM CA6 ICA_T 1.500 !
ATOM CA7 ICA_T 1.500 !
ATOM CA8 ICA_T 1.500 !
GROUP !
ATOM SI13 ISC2 1.000 !
ATOM SI14 ISC2 1.000 !
ATOM SI15 ISC3 1.000 !
ATOM SI16 ISC3 1.000 !
ATOM SI17 ISC2 1.000 !
ATOM SI18 ISC2 1.000 !
ATOM O45 IOC12 -0.600 !
ATOM O46 IOC13 -0.925 !
ATOM O47 IOC13 -0.925 !
ATOM O48 IOC12 -0.600 !
ATOM O49 IOC14 -0.660 !
ATOM O50 IOC12 -0.600 !
ATOM O51 IOC13 -0.925 !
ATOM O52 IOC13 -0.925 !
ATOM O53 IOC12 -0.500 !
ATOM O54 IOC14 -0.660 !
ATOM O55 IOC12 -0.600 !
ATOM O56 IOC13 -0.925 !
ATOM O57 IOC13 -0.925 !
ATOM O58 IOC12 -0.600 !
ATOM O59 IOC12 -0.600 !
ATOM O60 IOC13 -0.925 !
ATOM O61 IOC13 -0.925 !
ATOM H25 IHOY 0.410 !
ATOM H26 IHOY 0.410 !
ATOM O62 IO_SC -0.820 !
ATOM H27 IH_SC 0.410 !
ATOM H28 IH_SC 0.410 !
ATOM O63 IO_SC -0.820 !
ATOM H29 IH_SC 0.410 !
ATOM H30 IH_SC 0.410 !
ATOM O64 IO_SC -0.820 !
ATOM H31 IH_SC 0.410 !
ATOM H32 IH_SC 0.410 !
ATOM O65 IO_SC -0.820 !
ATOM H33 IH_SC 0.410 !
ATOM H34 IH_SC 0.410 !
ATOM O66 IO_SC -0.820 !
ATOM H35 IH_SC 0.410 !
ATOM H36 IH_SC 0.410 !
ATOM CA9 ICA_T 1.500 !
ATOM CA10 ICA_T 1.500 !
ATOM CA11 ICA_T 1.500 !
ATOM CA12 ICA_T 1.500 !
GROUP !
ATOM SI19 ISC2 1.000 !
ATOM SI20 ISC2 1.000 !
ATOM SI21 ISC3 1.000 !
ATOM SI22 ISC3 1.000 !
ATOM SI23 ISC2 1.000 !
ATOM SI24 ISC2 1.000 !
ATOM O67 IOC12 -0.600 !
ATOM O68 IOC13 -0.925 !
ATOM O69 IOC13 -0.925 !
ATOM O70 IOC12 -0.600 !
ATOM O71 IOC13 -0.925 !
ATOM O72 IOC13 -0.925 !
ATOM O73 IOC12 -0.600 !
ATOM O74 IOC14 -0.660 !
ATOM O75 IOC12 -0.500 !
ATOM O76 IOC14 -0.660 !
ATOM O77 IOC12 -0.600 !
ATOM O78 IOC13 -0.925 !
ATOM O79 IOC13 -0.925 !
ATOM O80 IOC12 -0.600 !
ATOM O81 IOC13 -0.925 !
ATOM O82 IOC13 -0.925 !
ATOM O83 IOC12 -0.600 !
ATOM H37 IHOY 0.410 !
ATOM H38 IHOY 0.410 !
ATOM O84 IO_SC -0.820 !
ATOM H39 IH_SC 0.410 !
ATOM H40 IH_SC 0.410 !
ATOM O85 IO_SC -0.820 !
ATOM H41 IH_SC 0.410 !
ATOM H42 IH_SC 0.410 !
ATOM O86 IO_SC -0.820 !
ATOM H43 IH_SC 0.410 !
ATOM H44 IH_SC 0.410 !
ATOM O87 IO_SC -0.820 !
ATOM H45 IH_SC 0.410 !
ATOM H46 IH_SC 0.410 !
ATOM O88 IO_SC -0.820 !
ATOM H47 IH_SC 0.410 !
ATOM H48 IH_SC 0.410 !
ATOM CA13 ICA_T 1.500 !
ATOM CA14 ICA_T 1.500 !
ATOM CA15 ICA_T 1.500 !
ATOM CA16 ICA_T 1.500 !
BOND SI1 O1 SI1 O5 SI1 O8 SI1 O9 ! group_1
BOND SI2 O1 SI2 O2 SI2 O3 SI2 O4 !
BOND SI3 O5 SI3 O6 SI3 O7 SI4 O9 !
BOND SI4 O10 SI4 O13 SI4 O17 SI5 O10 !
BOND SI5 O11 SI5 O12 SI6 O13 SI6 O14 !
BOND SI6 O15 SI6 O16 O8 H1 O17 H2 !
BOND O18 H3 O18 H4 O19 H5 O19 H6 !
BOND O20 H7 O20 H8 O21 H9 O21 H10 !
BOND O22 H11 O22 H12 SI7 O23 SI7 O24 !
BOND SI7 O25 SI8 O25 SI8 O26 SI8 O27 ! group_2
BOND SI8 O28 SI9 O28 SI9 O29 SI9 O30 !
BOND SI9 O31 SI10 O31 SI10 O32 SI10 O33 !
BOND SI10 O34 SI11 O34 SI11 O35 SI11 O36 !
BOND SI11 O37 SI12 O37 SI12 O38 SI12 O39 !
BOND O29 H13 O32 H14 O40 H15 O40 H16 !
BOND O41 H17 O41 H18 O42 H19 O42 H20 !
BOND O43 H21 O43 H22 O44 H23 O44 H24 !
BOND SI13 O45 SI13 O46 SI13 O47 SI13 O48 ! group_3
BOND SI14 O50 SI14 O51 SI14 O52 SI15 O48 !
BOND SI15 O49 SI15 O50 SI15 O53 SI16 O53 !
BOND SI16 O54 SI16 O55 SI16 O58 SI17 O58 !
BOND SI17 O59 SI17 O60 SI17 O61 SI18 O55 !
BOND SI18 O56 SI18 O57 O49 H25 O54 H26 !
BOND O62 H27 O62 H28 O63 H29 O63 H30 !
BOND O64 H31 O64 H32 O65 H33 O65 H34 !
BOND O66 H35 O66 H36 SI19 O67 SI19 O68 !
BOND SI19 O69 SI19 O70 SI20 O70 SI20 O71 ! group_4
BOND SI20 O72 SI20 O73 SI21 O73 SI21 O74 !
BOND SI21 O75 SI22 O75 SI22 O76 SI22 O77 !
BOND SI23 O77 SI23 O78 SI23 O79 SI23 O80 !
BOND SI24 O80 SI24 O81 SI24 O82 SI24 O83 !
BOND O74 H37 O76 H38 O84 H39 O84 H40 !
BOND O85 H41 O85 H42 O86 H43 O86 H44 !
BOND O87 H45 O87 H46 O88 H47 O88 H48 !
!
!IC I J K L R(I(J/K))T(I(JK/KJ)) PHI T(JKL) R(KL)
IC O1 O9 *SI1 O5 1.6107 107.93 -116.85 107.26 1.6139
IC O1 O9 *SI1 O8 1.6107 107.93 121.73 111.04 1.6548
IC O9 SI1 O1 SI2 1.6023 107.93 162.89 136.15 1.6461
IC O9 SI1 O5 SI3 1.6023 107.26 -164.54 135.33 1.6502
IC O1 SI1 O9 SI4 1.6107 107.93 -123.10 174.07 1.6023
IC SI1 O1 SI2 O2 1.6107 136.15 -19.93 111.74 1.6013
IC O2 O1 *SI2 O3 1.6013 111.74 123.56 112.51 1.6018
IC O2 O1 *SI2 O4 1.6013 111.74 -118.23 101.02 1.6387
IC SI1 O5 SI3 O6 1.6139 135.33 21.94 111.85 1.5973
IC O6 O5 *SI3 O7 1.5973 111.85 -124.72 112.83 1.6078
IC SI1 O9 SI4 O13 1.6023 174.07 123.10 107.93 1.6107
IC O13 O9 *SI4 O10 1.6107 107.93 116.85 107.26 1.6139
IC O10 O9 *SI4 O17 1.6139 107.26 121.42 111.04 1.6548
IC O9 SI4 O10 SI5 1.6023 107.26 164.54 135.33 1.6502
IC O9 SI4 O13 SI6 1.6023 107.93 -162.89 136.15 1.6461
IC SI4 O10 SI5 O11 1.6139 135.33 -21.94 111.85 1.5973
IC O11 O10 *SI5 O12 1.5973 111.85 124.72 112.83 1.6078
IC SI4 O13 SI6 O14 1.6107 136.15 19.93 111.74 1.6013
IC O14 O13 *SI6 O15 1.6013 111.74 -123.56 112.51 1.6018
IC O14 O13 *SI6 O16 1.6013 111.74 118.23 101.02 1.6387
IC O1 SI1 O8 H1 1.6107 110.88 138.71 116.03 0.9534
IC O9 SI4 O17 H2 1.6023 111.04 28.93 115.49 0.9554
IC O23 O25 *SI7 O24 1.6018 110.82 121.90 111.13 1.6013
IC O23 SI7 O25 SI8 1.6018 110.82 -62.49 140.10 1.6378
IC SI7 O25 SI8 O28 1.6387 140.10 -177.55 100.66 1.6502
IC O28 O25 *SI8 O26 1.6502 100.66 -119.41 110.39 1.6078
IC O26 O25 *SI8 O27 1.6078 110.39 -122.14 110.75 1.5973
IC O25 SI8 O28 SI9 1.6378 100.66 139.58 135.33 1.6139
IC SI8 O28 SI9 O31 1.6502 135.33 -164.54 107.26 1.6023
IC O31 O28 *SI9 O29 1.6023 107.26 121.46 110.98 1.6548
IC O29 O28 *SI9 O30 1.6548 110.98 122.14 108.61 1.6107
IC O28 SI9 O31 SI10 1.6139 107.26 120.05 174.07 1.6023
IC SI9 O31 SI10 O34 1.6023 174.07 -120.05 107.26 1.6139
IC O34 O31 *SI10 O32 1.6139 107.26 121.42 111.04 1.6548
IC O32 O31 *SI10 O33 1.6548 111.04 121.73 107.93 1.6107
IC O31 SI10 O34 SI11 1.6023 107.26 164.54 135.33 1.6502
IC SI10 O34 SI11 O37 1.6139 135.33 -139.58 100.66 1.6378
IC O37 O34 *SI11 O35 1.6378 100.66 -117.64 112.83 1.6078
IC O35 O34 *SI11 O36 1.6078 112.83 -124.72 111.85 1.5973
IC O34 SI11 O37 SI12 1.6502 100.66 177.55 140.10 1.6387
IC SI11 O37 SI12 O38 1.6378 140.10 62.49 110.82 1.6018
IC O38 O37 *SI12 O39 1.6018 110.82 -121.90 111.13 1.6013
IC O28 SI9 O29 H13 1.6139 110.98 -108.12 114.46 0.9512
IC O31 SI10 O32 H14 1.6023 111.04 -10.36 114.43 0.9514
IC O45 O48 *SI13 O46 1.6378 100.66 -117.64 111.85 1.5973
IC O45 O48 *SI13 O47 1.6378 100.66 117.64 112.83 1.6078
IC O45 SI13 O48 SI15 1.6378 100.66 139.58 135.33 1.6139
IC SI13 O48 SI15 O53 1.6502 135.33 -164.54 107.26 1.6023
IC O53 O48 *SI15 O50 1.6023 107.26 -116.40 108.61 1.6107
IC O50 O48 *SI15 O49 1.6107 108.61 -122.14 110.98 1.6548
IC O48 SI15 O50 SI14 1.6139 108.61 -81.14 136.15 1.6461
IC O48 SI15 O53 SI16 1.6139 107.26 120.05 174.07 1.6023
IC SI15 O50 SI14 O51 1.6107 136.15 103.63 112.51 1.6018
IC O51 O50 *SI14 O52 1.6018 112.51 -123.56 111.74 1.6013
IC SI15 O53 SI16 O58 1.6023 174.07 -120.05 107.26 1.6139
IC O58 O53 *SI16 O55 1.6139 107.26 -116.85 107.93 1.6107
IC O55 O53 *SI16 O54 1.6107 107.93 -121.73 111.04 1.6548
IC O53 SI16 O58 SI17 1.6023 107.26 164.54 135.33 1.6502
IC O53 SI16 O55 SI18 1.6023 107.93 -162.89 136.15 1.6461
IC SI16 O55 SI18 O56 1.6107 136.15 19.93 111.74 1.6013
IC O56 O55 *SI18 O57 1.6013 111.74 -123.56 112.51 1.6018
IC SI16 O58 SI17 O59 1.6139 135.33 -139.58 100.66 1.6378
IC O59 O58 *SI17 O60 1.6378 100.66 -117.64 112.83 1.6078
IC O59 O58 *SI17 O61 1.6378 100.66 117.64 111.85 1.5973
IC O48 SI15 O49 H25 1.6139 110.98 -90.42 115.43 0.9550
IC O53 SI16 O54 H26 1.6023 111.04 20.46 116.08 0.9536
IC O67 O70 *SI19 O68 1.6502 100.66 -119.41 110.39 1.6078
IC O67 O70 *SI19 O69 1.6502 100.66 118.45 110.75 1.5973
IC O67 SI19 O70 SI20 1.6502 100.66 -177.55 140.10 1.6387
IC SI19 O70 SI20 O73 1.6378 140.10 178.08 101.02 1.6461
IC O73 O70 *SI20 O71 1.6461 101.02 119.43 110.82 1.6018
IC O71 O70 *SI20 O72 1.6018 110.82 121.90 111.13 1.6013
IC O70 SI20 O73 SI21 1.6387 101.02 -138.17 136.15 1.6107
IC SI20 O73 SI21 O75 1.6461 136.15 162.89 107.93 1.6023
IC O75 O73 *SI21 O74 1.6023 107.93 -121.83 110.88 1.6548
IC O73 SI21 O75 SI22 1.6107 107.93 -123.10 174.07 1.6023
IC SI21 O75 SI22 O77 1.6023 174.07 123.10 107.93 1.6107
IC O77 O75 *SI22 O76 1.6107 107.93 -121.73 111.04 1.6548
IC O75 SI22 O77 SI23 1.6023 107.93 -162.89 136.15 1.6461
IC SI22 O77 SI23 O80 1.6107 136.15 138.17 101.02 1.6387
IC O80 O77 *SI23 O78 1.6387 101.02 -118.23 111.74 1.6013
IC O78 O77 *SI23 O79 1.6013 111.74 -123.56 112.51 1.6018
IC O77 SI23 O80 SI24 1.6461 101.02 -178.08 140.10 1.6378
IC SI23 O80 SI24 O81 1.6387 140.10 59.10 110.75 1.5973
IC O81 O80 *SI24 O82 1.5973 110.75 -122.14 110.39 1.6078
IC O81 O80 *SI24 O83 1.5973 110.75 118.45 100.66 1.6502
IC O73 SI21 O74 H37 1.6107 110.88 99.86 116.07 0.9537
IC O75 SI22 O76 H38 1.6023 111.04 -29.05 115.45 0.9549
IC H44 H43 *O86 H48 0.9835 100.78 -120.41 114.96 4.5522
RESI CR20-2 0.000 ! cristobalite 001 surface structure
GROUP ! group_1 !
ATOM SI1 ISC4 1.100 !
ATOM SI2 ISC4 1.100 !
ATOM SI3 ISC4 1.100 !
ATOM SI4 ISC4 1.100 ! SI12
ATOM O1 IOC23 -0.550 ! O21 /
ATOM O2 IOC23 -0.550 ! / \ O24 O23
ATOM O3 IOC23 -0.550 ! / \ | /
ATOM O4 IOC23 -0.550 ! SI10 SI11
ATOM O5 IOC23 -0.550 ! \ /
ATOM O6 IOC23 -0.550 ! O19 O20 O22
ATOM O7 IOC23 -0.550 ! \ / \
ATOM O8 IOC23 -0.550 ! O18-SI9 SI8-O16
GROUP ! group_2 ! / \
ATOM SI5 ISC4 1.100 ! O17 O15
ATOM SI6 ISC4 1.100 ! \ /
ATOM SI7 ISC4 1.100 ! O11 \ O12 /
ATOM SI8 ISC4 1.100 ! / \ \ / \ /
ATOM O9 IOC23 -0.550 ! O10-SI5 SI6 SI7-O14
ATOM O10 IOC23 -0.550 ! / \
ATOM O11 IOC23 -0.550 ! / \
ATOM O12 IOC23 -0.550 ! / \
ATOM O13 IOC23 -0.550 ! O9 O13
ATOM O14 IOC23 -0.550 ! \ / O8
ATOM O15 IOC23 -0.550 ! \ O4 / /
ATOM O16 IOC23 -0.550 ! \ | / SI4
GROUP ! group_3 ! SI1 SI2 SI3 / \
ATOM SI9 ISC4 1.100 ! / \ / | \ / \ / O7
ATOM SI10 ISC4 1.100 ! O1 O2 O3 O5 O6
ATOM SI11 ISC4 1.100 !
ATOM SI12 ISC4 1.100 !
ATOM O17 IOC23 -0.550 !
ATOM O18 IOC23 -0.550 !
ATOM O19 IOC23 -0.550 !
ATOM O20 IOC23 -0.550 !
ATOM O21 IOC23 -0.550 !
ATOM O22 IOC23 -0.550 !
ATOM O23 IOC23 -0.550 !
ATOM O24 IOC23 -0.550 !
BOND SI1 O1 SI1 O2 SI1 O9 SI2 O2 ! group_1 : SI1, SI2, SI3, SI4
BOND SI2 O3 SI2 O4 SI2 O5 SI3 O5 !
BOND SI3 O6 SI3 O13 SI4 O6 SI4 O7 !
BOND SI4 O8 SI5 O9 SI5 O10 SI5 O11 ! group_2 : SI5, SI6, SI7, SI8
BOND SI6 O11 SI6 O12 SI6 O17 SI7 O12 !
BOND SI7 O13 SI7 O14 SI7 O15 SI8 O15 !
BOND SI8 O16 SI8 O22 SI9 O17 SI9 O18 ! group_3 : SI9, SI10, SI11, SI12
BOND SI9 O19 SI9 O20 SI10 O20 SI10 O21 !
BOND SI11 O21 SI11 O22 SI11 O23 SI11 O24 !
BOND SI12 O23 !
!
!IC I J K L R(I(J/K))T(I(JK/KJ)) PHI T(JKL) R(KL)
IC O9 O2 *SI1 O1 1.6011 108.19 -120.88 111.50 1.6086
IC O1 SI1 O2 SI2 1.6086 111.50 51.25 146.83 1.6019
IC SI1 O2 SI2 O5 1.6080 146.83 -114.47 109.28 1.6009
IC O5 O2 *SI2 O3 1.6009 109.28 119.52 108.11 1.6091
IC O3 O2 *SI2 O4 1.6091 108.11 121.91 109.85 1.6081
IC O2 SI2 O5 SI3 1.6019 109.28 -114.50 146.74 1.6091
IC SI2 O5 SI3 O13 1.6009 146.74 51.24 111.54 1.6079
IC O13 O5 *SI3 O6 1.6079 111.54 -119.92 109.81 1.6017
IC O5 SI3 O6 SI4 1.6091 109.81 127.04 146.74 1.6080
IC SI3 O6 SI4 O7 1.6017 146.74 172.13 108.08 1.6014
IC O7 O6 *SI4 O8 1.6014 108.08 -120.90 111.46 1.6075
IC O1 SI1 O9 SI5 1.6086 109.83 127.01 146.78 1.6088
IC O5 SI3 O13 SI7 1.6091 111.54 51.25 146.78 1.6020
IC SI1 O9 SI5 O11 1.6011 146.78 -68.67 109.84 1.6012
IC O11 O9 *SI5 O10 1.6012 109.84 119.88 111.51 1.6088
IC O9 SI5 O11 SI6 1.6088 109.84 126.97 146.78 1.6088
IC SI5 O11 SI6 O17 1.6012 146.78 51.28 111.51 1.6088
IC O17 O11 *SI6 O12 1.6088 111.51 -119.90 109.85 1.6011
IC O12 O13 *SI7 O15 1.6080 108.14 -119.57 109.25 1.6010
IC O12 O13 *SI7 O14 1.6080 108.14 121.92 109.84 1.6086
IC O13 SI7 O15 SI8 1.6020 109.25 -114.56 146.77 1.6086
IC SI7 O15 SI8 O22 1.6010 146.77 -68.56 109.84 1.6020
IC O22 O15 *SI8 O16 1.6020 109.84 119.88 111.52 1.6080
IC O11 SI6 O17 SI9 1.6088 111.51 51.21 146.78 1.6011
IC O15 SI8 O22 SI11 1.6086 109.84 126.99 146.78 1.6079
IC SI6 O17 SI9 O20 1.6088 146.78 -114.49 109.29 1.6013
IC O20 O17 *SI9 O18 1.6013 109.29 119.59 108.15 1.6080
IC O18 O17 *SI9 O19 1.6080 108.15 121.92 109.83 1.6086
IC O17 SI9 O20 SI10 1.6011 109.29 -114.50 146.80 1.6086
IC SI9 O20 SI10 O21 1.6013 146.80 51.30 111.50 1.6080
IC O21 O22 *SI11 O23 1.6011 108.15 119.22 109.89 1.6013
IC O21 O22 *SI11 O24 1.6011 108.15 -120.89 111.51 1.6088
IC O22 SI11 O23 SI12 1.6079 109.89 126.93 146.80 1.6088
RESI QZ001 0.000 ! quartz unit cell with 001 surface
GROUP ! residue1 ! O12
ATOM SI1 ISC4 1.100 ! \
ATOM SI2 ISC4 1.100 ! SI6
ATOM SI3 ISC4 1.100 ! /
ATOM SI4 ISC4 1.100 ! O8 O11
ATOM SI5 ISC4 1.100 ! \ /
ATOM SI6 ISC4 1.100 ! O9 --SI5 SI4
ATOM O1 IOC23 -0.550 ! / \ / \
ATOM O2 IOC23 -0.550 ! O10 O7 O6
ATOM O3 IOC23 -0.550 ! \
ATOM O4 IOC23 -0.550 ! SI3
ATOM O5 IOC23 -0.550 ! \
ATOM O6 IOC23 -0.550 ! O5
ATOM O7 IOC23 -0.550 ! O3 O4 /
ATOM O8 IOC23 -0.550 ! \ / \ /
ATOM O9 IOC23 -0.550 ! SI1 SI2
ATOM O10 IOC23 -0.550 ! / \
ATOM O11 IOC23 -0.550 ! O1 O2
ATOM O12 IOC23 -0.550 !
BOND SI1 O1 SI1 O2 SI1 O3 SI1 O4
BOND SI2 O4 SI2 O5 SI3 O5 SI3 O6
BOND SI4 O6 SI4 O7 SI5 O7 SI5 O8
BOND SI5 O9 SI5 O10 SI4 O11 SI6 O11
BOND SI6 O12
!
!IC I J K L R(I(J/K))T(I(JK/KJ)) PHI T(JKL) R(KL)
IC O1 O4 *SI1 O2 1.6249 102.46 -120.11 116.22 1.6104
IC O1 O4 *SI1 O3 1.6249 102.46 115.14 106.40 1.6354
IC O1 SI1 O4 SI2 1.6249 102.46 104.36 141.67 1.6087
IC SI1 O4 SI2 O5 1.5430 141.67 103.96 111.84 1.5971
IC O4 SI2 O5 SI3 1.6087 111.84 -9.67 144.04 1.6269
IC SI2 O5 SI3 O6 1.5971 144.04 -38.22 107.53 1.6235
IC O5 SI3 O6 SI4 1.6269 107.53 -139.77 143.76 1.6385
IC SI3 O6 SI4 O7 1.6235 143.76 -150.14 108.84 1.6189
IC O7 O6 *SI4 O11 1.6189 108.84 123.63 113.32 1.6147
IC O6 SI4 O7 SI5 1.6385 108.84 -161.59 144.46 1.6223
IC O6 SI4 O11 SI6 1.6385 113.32 -144.99 144.53 1.5539
IC SI4 O7 SI5 O8 1.6189 144.46 -110.31 110.46 1.5584
IC O8 O7 *SI5 O9 1.5584 110.46 -117.33 105.89 1.6310
IC O8 O7 *SI5 O10 1.5584 110.46 122.19 116.54 1.6786
IC SI4 O11 SI6 O12 1.6147 144.53 -20.84 111.63 1.5955
RESI AH001 0.000 ! [(SO4)Ca]4
GROUP !
ATOM S1 ISCS 0.500 ! CA4
ATOM O1 IOCS -0.550 !
ATOM O2 IOCS -0.550 ! O10 O11 O16
ATOM O3 IOCS -0.550 ! \ / |
ATOM O4 IOCS -0.550 ! \ / |
ATOM CA1 ICA_G 1.700 ! S3 S4
GROUP ! / | /| \
ATOM S2 ISCS 0.500 ! O12 | O15 | O14
ATOM O5 IOCS -0.550 ! O9 O13
ATOM O6 IOCS -0.550 ! CA3
ATOM O7 IOCS -0.550 !
ATOM O8 IOCS -0.550 ! O5
ATOM CA2 ICA_G 1.700 ! O8 /
GROUP ! CA1 \ /
ATOM S3 ISCS 0.500 ! \ /
ATOM O9 IOCS -0.550 ! O2 O3 S2
ATOM O10 IOCS -0.550 ! \ / / \
ATOM O11 IOCS -0.550 ! \ / / \
ATOM O12 IOCS -0.550 ! S1 O7 O6
ATOM CA3 ICA_G 1.700 ! / | CA2
GROUP ! O4 |
ATOM S4 ISCS 0.500 ! O1
ATOM O13 IOCS -0.550 !
ATOM O14 IOCS -0.550 !
ATOM O15 IOCS -0.550 !
ATOM O16 IOCS -0.550 !
ATOM CA4 ICA_G 1.700 !
BOND S1 O1 S1 O2 S1 O3 S1 O4
BOND S2 O5 S2 O6 S2 O7 S2 O8
BOND S3 O9 S3 O10 S3 O11 S3 O12
BOND S4 O13 S4 O14 S4 O15 S4 O16
!
!IC I J K L R(I(J/K))T(I(JK/KJ)) PHI T(JKL) R(KL)
IC O2 O1 *S1 O3 1.4860 110.73 117.55 110.73 1.4860
IC O2 O1 *S1 O4 1.4860 110.73 -121.23 107.74 1.4812
IC O6 O5 *S2 O7 1.4860 110.73 117.55 110.73 1.4860
IC O6 O5 *S2 O8 1.4860 110.73 -121.23 107.74 1.4812
IC O10 O9 *S3 O11 1.4860 110.73 117.55 110.73 1.4860
IC O10 O9 *S3 O12 1.4860 110.73 -121.23 107.74 1.4812
IC O14 O13 *S4 O15 1.4860 110.73 117.55 110.73 1.4860
IC O14 O13 *S4 O16 1.4860 110.73 -121.23 107.74 1.4812
RESI GS001 0.000 ! (SO4)4 8H2O
GROUP !
ATOM O1 IOCS -0.550 !
ATOM O2 IOCS -0.550 !
ATOM O3 IOCS -0.550 !
ATOM O4 IOCS -0.550 !
ATOM O5 IOCS -0.550 !
ATOM O6 IOCS -0.550 !
ATOM O7 IOCS -0.550 !
ATOM O8 IOCS -0.550 !
ATOM O9 IOCS -0.550 !
ATOM O10 IOCS -0.550 !
ATOM O11 IOCS -0.550 !
ATOM O12 IOCS -0.550 !
ATOM O13 IOCS -0.550 !
ATOM O14 IOCS -0.550 !
ATOM O15 IOCS -0.550 !
ATOM O16 IOCS -0.550 !
ATOM O17 IO_SC -0.820 !
ATOM O18 IO_SC -0.820 !
ATOM O19 IO_SC -0.820 !
ATOM O20 IO_SC -0.820 !
ATOM O21 IO_SC -0.820 !
ATOM O22 IO_SC -0.820 !
ATOM O23 IO_SC -0.820 !
ATOM O24 IO_SC -0.820 !
ATOM H1 IH_SC 0.410 !
ATOM H2 IH_SC 0.410 !
ATOM H3 IH_SC 0.410 !
ATOM H4 IH_SC 0.410 !
ATOM H5 IH_SC 0.410 !
ATOM H6 IH_SC 0.410 !
ATOM H7 IH_SC 0.410 !
ATOM H8 IH_SC 0.410 !
ATOM H9 IH_SC 0.410 !
ATOM H10 IH_SC 0.410 !
ATOM H11 IH_SC 0.410 !
ATOM H12 IH_SC 0.410 !
ATOM H13 IH_SC 0.410 !
ATOM H14 IH_SC 0.410 !
ATOM H15 IH_SC 0.410 !
ATOM H16 IH_SC 0.410 !
ATOM Ca1 ICA_G 1.700 !
ATOM Ca2 ICA_G 1.700 !
ATOM Ca3 ICA_G 1.700 !
ATOM Ca4 ICA_G 1.700 !
ATOM S1 ISCS 0.500 !
ATOM S2 ISCS 0.500 !
ATOM S3 ISCS 0.500 !
ATOM S4 ISCS 0.500 !
BOND S1 O1 S1 O3 S1 O9 S1 O11
BOND S2 O2 S2 O4 S2 O10 S2 O12
BOND S3 O5 S3 O7 S3 O13 S3 O15
BOND S4 O6 S4 O8 S4 O14 S4 O16
BOND O17 H1 O17 H9 O18 H2 O18 H10
BOND O19 H3 O19 H11 O20 H4 O20 H12
BOND O21 H5 O21 H13 O22 H6 O22 H14
BOND O23 H7 O23 H15 O24 H8 O24 H16
RESI GSR001 0.000 ! (SO4)4 8H2O
GROUP !
ATOM O1 IOCS -0.550 !
ATOM O2 IOCS -0.550 !
ATOM O3 IOCS -0.550 !
ATOM O4 IOCS -0.550 !
ATOM O5 IOCS -0.550 !
ATOM O6 IOCS -0.550 !
ATOM O7 IOCS -0.550 !
ATOM O8 IOCS -0.550 !
ATOM O9 IOCS -0.550 !
ATOM O10 IOCS -0.550 !
ATOM O11 IOCS -0.550 !
ATOM O12 IOCS -0.550 !
ATOM O13 IOCS -0.550 !
ATOM O14 IOCS -0.550 !
ATOM O15 IOCS -0.550 !
ATOM O16 IOCS -0.550 !
ATOM O17 IOCS -0.550 !
ATOM O18 IOCS -0.550 !
ATOM O19 IOCS -0.550 !
ATOM O20 IOCS -0.550 !
ATOM O21 IOCS -0.550 !
ATOM O22 IOCS -0.550 !
ATOM O23 IOCS -0.550 !
ATOM O24 IOCS -0.550 !
ATOM O25 IO_SC -0.820 !
ATOM O26 IO_SC -0.820 !
ATOM O27 IO_SC -0.820 !
ATOM O28 IO_SC -0.820 !
ATOM O29 IO_SC -0.820 !
ATOM O30 IO_SC -0.820 !
ATOM O31 IO_SC -0.820 !
ATOM O32 IO_SC -0.820 !
ATOM O33 IO_SC -0.820 !
ATOM O34 IO_SC -0.820 !
ATOM O35 IO_SC -0.820 !
ATOM O36 IO_SC -0.820 !
ATOM O37 IO_SC -0.820 !
ATOM O38 IO_SC -0.820 !
ATOM O39 IO_SC -0.820 !
ATOM O40 IO_SC -0.820 !
ATOM H1 IH_SC 0.410 !
ATOM H2 IH_SC 0.410 !
ATOM H3 IH_SC 0.410 !
ATOM H4 IH_SC 0.410 !
ATOM H5 IH_SC 0.410 !
ATOM H6 IH_SC 0.410 !
ATOM H7 IH_SC 0.410 !
ATOM H8 IH_SC 0.410 !
ATOM H9 IH_SC 0.410 !
ATOM H10 IH_SC 0.410 !
ATOM H11 IH_SC 0.410 !
ATOM H12 IH_SC 0.410 !
ATOM H13 IH_SC 0.410 !
ATOM H14 IH_SC 0.410 !
ATOM H15 IH_SC 0.410 !
ATOM H16 IH_SC 0.410 !
ATOM H17 IH_SC 0.410 !
ATOM H18 IH_SC 0.410 !
ATOM H19 IH_SC 0.410 !
ATOM H20 IH_SC 0.410 !
ATOM H21 IH_SC 0.410 !
ATOM H22 IH_SC 0.410 !
ATOM H23 IH_SC 0.410 !
ATOM H24 IH_SC 0.410 !
ATOM H25 IH_SC 0.410 !
ATOM H26 IH_SC 0.410 !
ATOM H27 IH_SC 0.410 !
ATOM H28 IH_SC 0.410 !
ATOM CA1 ICA_G 1.700 !
ATOM CA2 ICA_G 1.700 !
ATOM CA3 ICA_G 1.700 !
ATOM CA4 ICA_G 1.700 !
ATOM CA5 ICA_G 1.700 !
ATOM CA6 ICA_G 1.700 !
ATOM CA7 ICA_G 1.700 !
ATOM CA8 ICA_G 1.700 !
ATOM S1 ISCS 0.500 !
ATOM S2 ISCS 0.500 !
ATOM S3 ISCS 0.500 !
ATOM S4 ISCS 0.500 !
ATOM S5 ISCS 0.500 !
ATOM S6 ISCS 0.500 !
ATOM S7 ISCS 0.500 !
ATOM S8 ISCS 0.500 !
ATOM H29 IH_SC 0.410 !
ATOM H30 IH_SC 0.410 !
ATOM H31 IH_SC 0.410 !
ATOM H32 IH_SC 0.410 !
ATOM O41 IOCS -0.550 !
ATOM O42 IOCS -0.550 !
ATOM O43 IOCS -0.550 !
ATOM O44 IOCS -0.550 !
ATOM O45 IOCS -0.550 !
ATOM O46 IOCS -0.550 !
ATOM O47 IOCS -0.550 !
ATOM O48 IOCS -0.550 !
BOND S1 O1 S1 O13 S1 O41 S1 O42
BOND S2 O2 S2 O5 S2 O14 S2 O16
BOND S3 O3 S3 O6 S3 O15 S3 O17
BOND S4 O4 S4 O18 S4 O43 S4 O44
BOND S5 O7 S5 O11 S5 O19 S5 O22
BOND S6 O8 S6 O20 S6 O45 S6 O46
BOND S7 O9 S7 O23 S7 O47 S7 O48
BOND S8 O10 S8 O12 S8 O21 S8 O24
BOND O25 H1 O25 H13
BOND O26 H2 O26 H14
BOND O27 H15 O27 H29
BOND O28 H3 O28 H16
BOND O29 H4 O29 H17
BOND O30 H5 O30 H18
BOND O31 H19 O31 H30
BOND O32 H6 O32 H20
BOND O33 H7 O33 H21
BOND O34 H8 O34 H22
BOND O35 H9 O35 H23
BOND O36 H24 O36 H31
BOND O37 H10 O37 H25
BOND O38 H11 O38 H26
BOND O39 H12 O39 H27
BOND O40 H28 O40 H32
RESI GS010 0.000 ! (SO4)4 8H2O
GROUP !
ATOM O1 IOCS -0.550 !
ATOM O2 IOCS -0.550 !
ATOM O3 IOCS -0.550 !
ATOM O4 IOCS -0.550 !
ATOM O5 IOCS -0.550 !
ATOM O6 IOCS -0.550 !
ATOM O7 IOCS -0.550 !
ATOM O8 IOCS -0.550 !
ATOM O9 IOCS -0.550 !
ATOM O10 IOCS -0.550 !
ATOM O11 IOCS -0.550 !
ATOM O12 IOCS -0.550 !
ATOM O13 IOCS -0.550 !
ATOM O14 IOCS -0.550 !
ATOM O15 IOCS -0.550 !
ATOM O16 IOCS -0.550 !
ATOM O17 IO_SC -0.820 !
ATOM O18 IO_SC -0.820 !
ATOM O19 IO_SC -0.820 !
ATOM O20 IO_SC -0.820 !
ATOM O21 IO_SC -0.820 !
ATOM O22 IO_SC -0.820 !
ATOM O23 IO_SC -0.820 !
ATOM O24 IO_SC -0.820 !
ATOM H1 IH_SC 0.410 !
ATOM H2 IH_SC 0.410 !
ATOM H3 IH_SC 0.410 !
ATOM H4 IH_SC 0.410 !
ATOM H5 IH_SC 0.410 !
ATOM H6 IH_SC 0.410 !
ATOM H7 IH_SC 0.410 !
ATOM H8 IH_SC 0.410 !
ATOM H9 IH_SC 0.410 !
ATOM H10 IH_SC 0.410 !
ATOM H11 IH_SC 0.410 !
ATOM H12 IH_SC 0.410 !
ATOM H13 IH_SC 0.410 !
ATOM H14 IH_SC 0.410 !
ATOM H15 IH_SC 0.410 !
ATOM H16 IH_SC 0.410 !
ATOM Ca1 ICA_G 1.700 !
ATOM Ca2 ICA_G 1.700 !
ATOM Ca3 ICA_G 1.700 !
ATOM Ca4 ICA_G 1.700 !
ATOM S1 ISCS 0.500 !
ATOM S2 ISCS 0.500 !
ATOM S3 ISCS 0.500 !
ATOM S4 ISCS 0.500 !
BOND S1 O1 S1 O3 S1 O9 S1 O11
BOND S2 O2 S2 O4 S2 O10 S2 O12
BOND S3 O5 S3 O7 S3 O13 S3 O15
BOND S4 O6 S4 O8 S4 O14 S4 O16
BOND O17 H1 O17 H9 O18 H2 O18 H10
BOND O19 H3 O19 H11 O20 H4 O20 H12
BOND O21 H5 O21 H13 O22 H6 O22 H14
BOND O23 H7 O23 H15 O24 H8 O24 H16
RESI GSR010 0.000 ! (SO4)4 8H2O
GROUP !
ATOM O1 IOCS -0.550 !
ATOM O2 IOCS -0.550 !
ATOM O3 IOCS -0.550 !
ATOM O4 IOCS -0.550 !
ATOM O5 IOCS -0.550 !
ATOM O6 IOCS -0.550 !
ATOM O7 IOCS -0.550 !
ATOM O8 IOCS -0.550 !
ATOM O9 IOCS -0.550 !
ATOM O10 IOCS -0.550 !
ATOM O11 IOCS -0.550 !
ATOM O12 IOCS -0.550 !
ATOM O13 IOCS -0.550 !
ATOM O14 IOCS -0.550 !
ATOM O15 IOCS -0.550 !
ATOM O16 IOCS -0.550 !
ATOM O17 IOCS -0.550 !
ATOM O18 IOCS -0.550 !
ATOM O19 IOCS -0.550 !
ATOM O20 IOCS -0.550 !
ATOM O21 IOCS -0.550 !
ATOM O22 IOCS -0.550 !
ATOM O23 IOCS -0.550 !
ATOM O24 IOCS -0.550 !
ATOM O25 IO_SC -0.820 !
ATOM O26 IO_SC -0.820 !
ATOM O27 IO_SC -0.820 !
ATOM O28 IO_SC -0.820 !
ATOM O29 IO_SC -0.820 !
ATOM O30 IO_SC -0.820 !
ATOM O31 IO_SC -0.820 !
ATOM O32 IO_SC -0.820 !
ATOM O33 IO_SC -0.820 !
ATOM O34 IO_SC -0.820 !
ATOM O35 IO_SC -0.820 !
ATOM O36 IO_SC -0.820 !
ATOM O37 IO_SC -0.820 !
ATOM O38 IO_SC -0.820 !
ATOM O39 IO_SC -0.820 !
ATOM O40 IO_SC -0.820 !
ATOM H1 IH_SC 0.410 !
ATOM H2 IH_SC 0.410 !
ATOM H3 IH_SC 0.410 !
ATOM H4 IH_SC 0.410 !
ATOM H5 IH_SC 0.410 !
ATOM H6 IH_SC 0.410 !
ATOM H7 IH_SC 0.410 !
ATOM H8 IH_SC 0.410 !
ATOM H9 IH_SC 0.410 !
ATOM H10 IH_SC 0.410 !
ATOM H11 IH_SC 0.410 !
ATOM H12 IH_SC 0.410 !
ATOM H13 IH_SC 0.410 !
ATOM H14 IH_SC 0.410 !
ATOM H15 IH_SC 0.410 !
ATOM H16 IH_SC 0.410 !
ATOM H17 IH_SC 0.410 !
ATOM H18 IH_SC 0.410 !
ATOM H19 IH_SC 0.410 !
ATOM H20 IH_SC 0.410 !
ATOM H21 IH_SC 0.410 !
ATOM H22 IH_SC 0.410 !
ATOM H23 IH_SC 0.410 !
ATOM H24 IH_SC 0.410 !
ATOM H25 IH_SC 0.410 !
ATOM H26 IH_SC 0.410 !
ATOM H27 IH_SC 0.410 !
ATOM H28 IH_SC 0.410 !
ATOM CA1 ICA_G 1.700 !
ATOM CA2 ICA_G 1.700 !
ATOM CA3 ICA_G 1.700 !
ATOM CA4 ICA_G 1.700 !
ATOM CA5 ICA_G 1.700 !
ATOM CA6 ICA_G 1.700 !
ATOM CA7 ICA_G 1.700 !
ATOM CA8 ICA_G 1.700 !
ATOM S1 ISCS 0.500 !
ATOM S2 ISCS 0.500 !
ATOM S3 ISCS 0.500 !
ATOM S4 ISCS 0.500 !
ATOM S5 ISCS 0.500 !
ATOM S6 ISCS 0.500 !
ATOM S7 ISCS 0.500 !
ATOM S8 ISCS 0.500 !
ATOM H29 IH_SC 0.410 !
ATOM H30 IH_SC 0.410 !
ATOM H31 IH_SC 0.410 !
ATOM H32 IH_SC 0.410 !
ATOM O41 IOCS -0.550 !
ATOM O42 IOCS -0.550 !
ATOM O43 IOCS -0.550 !
ATOM O44 IOCS -0.550 !
ATOM O45 IOCS -0.550 !
ATOM O46 IOCS -0.550 !
ATOM O47 IOCS -0.550 !
ATOM O48 IOCS -0.550 !
BOND S1 O1 S1 O13 S1 O41 S1 O42
BOND S2 O2 S2 O5 S2 O14 S2 O16
BOND S3 O3 S3 O6 S3 O15 S3 O17
BOND S4 O4 S4 O18 S4 O43 S4 O44
BOND S5 O7 S5 O11 S5 O19 S5 O22
BOND S6 O8 S6 O20 S6 O45 S6 O46
BOND S7 O9 S7 O23 S7 O47 S7 O48
BOND S8 O10 S8 O12 S8 O21 S8 O24
BOND O25 H1 O25 H13
BOND O26 H2 O26 H14
BOND O27 H15 O27 H29
BOND O28 H3 O28 H16
BOND O29 H4 O29 H17
BOND O30 H5 O30 H18
BOND O31 H19 O31 H30
BOND O32 H6 O32 H20
BOND O33 H7 O33 H21
BOND O34 H8 O34 H22
BOND O35 H9 O35 H23
BOND O36 H24 O36 H31
BOND O37 H10 O37 H25
BOND O38 H11 O38 H26
BOND O39 H12 O39 H27
BOND O40 H28 O40 H32
RESI GS011 0.000 ! (SO4)4 8H2O
ATOM O1 IOCS -0.550
ATOM O2 IOCS -0.550
ATOM O3 IOCS -0.550
ATOM O4 IOCS -0.550
ATOM O5 IOCS -0.550
ATOM O6 IOCS -0.550
ATOM O7 IOCS -0.550
ATOM O8 IOCS -0.550
ATOM O9 IOCS -0.550
ATOM O10 IOCS -0.550
ATOM O11 IOCS -0.550
ATOM O12 IOCS -0.550
ATOM O13 IO_SC -0.820
ATOM O14 IO_SC -0.820
ATOM O15 IO_SC -0.820
ATOM O16 IO_SC -0.820
ATOM H1 IH_SC 0.410
ATOM H2 IH_SC 0.410
ATOM H3 IH_SC 0.410
ATOM H4 IH_SC 0.410
ATOM H5 IH_SC 0.410
ATOM H6 IH_SC 0.410
ATOM H7 IH_SC 0.410
ATOM H8 IH_SC 0.410
ATOM CA1 ICA_G 1.700
ATOM CA2 ICA_G 1.700
ATOM CA3 ICA_G 1.700
ATOM S1 ISCS 0.500
ATOM S2 ISCS 0.500
ATOM S3 ISCS 0.500
ATOM O17 IOCS -0.550
ATOM O18 IOCS -0.550
ATOM O19 IOCS -0.550
ATOM O20 IOCS -0.550
ATOM O21 IOCS -0.550
ATOM O22 IOCS -0.550
ATOM O23 IOCS -0.550
ATOM O24 IOCS -0.550
ATOM O25 IOCS -0.550
ATOM O26 IOCS -0.550
ATOM O27 IOCS -0.550
ATOM O28 IOCS -0.550
ATOM O29 IO_SC -0.820
ATOM O30 IO_SC -0.820
ATOM O31 IO_SC -0.820
ATOM O32 IO_SC -0.820
ATOM H9 IH_SC 0.410
ATOM H10 IH_SC 0.410
ATOM H11 IH_SC 0.410
ATOM H12 IH_SC 0.410
ATOM H13 IH_SC 0.410
ATOM H14 IH_SC 0.410
ATOM H15 IH_SC 0.410
ATOM H16 IH_SC 0.410
ATOM CA4 ICA_G 1.700
ATOM CA5 ICA_G 1.700
ATOM CA6 ICA_G 1.700
ATOM S4 ISCS 0.500
ATOM S5 ISCS 0.500
ATOM S6 ISCS 0.500
ATOM O33 IOCS -0.550
ATOM O34 IOCS -0.550
ATOM O35 IOCS -0.550
ATOM O36 IOCS -0.550
ATOM O37 IO_SC -0.820
ATOM O38 IO_SC -0.820
ATOM O39 IO_SC -0.820
ATOM O40 IO_SC -0.820
ATOM H17 IH_SC 0.410
ATOM H18 IH_SC 0.410
ATOM H19 IH_SC 0.410
ATOM H20 IH_SC 0.410
ATOM H21 IH_SC 0.410
ATOM H22 IH_SC 0.410
ATOM H23 IH_SC 0.410
ATOM H24 IH_SC 0.410
ATOM CA7 ICA_G 1.700
ATOM S7 ISCS 0.500
ATOM O41 IOCS -0.550
ATOM O42 IOCS -0.550
ATOM O43 IOCS -0.550
ATOM O44 IOCS -0.550
ATOM O45 IO_SC -0.820
ATOM O46 IO_SC -0.820
ATOM O47 IO_SC -0.820
ATOM O48 IO_SC -0.820
ATOM H25 IH_SC 0.410
ATOM H26 IH_SC 0.410
ATOM H27 IH_SC 0.410
ATOM H28 IH_SC 0.410
ATOM H29 IH_SC 0.410
ATOM H30 IH_SC 0.410
ATOM H31 IH_SC 0.410
ATOM H32 IH_SC 0.410
ATOM CA8 ICA_G 1.700
ATOM S8 ISCS 0.500
BOND S1 O1 S1 O3 S1 O7 S1 O9
BOND S2 O2 S2 O4 S2 O8 S2 O10
BOND S3 O5 S3 O6 S3 O11 S3 O12
BOND S4 O17 S4 O18 S4 O23 S4 O24
BOND S5 O19 S5 O21 S5 O25 S5 O27
BOND S6 O20 S6 O22 S6 O26 S6 O28
BOND S7 O33 S7 O34 S7 O35 S7 O36
BOND S8 O41 S8 O42 S8 O43 S8 O44
BOND O39 H19 O39 H23 O37 H17 O37 H21
BOND O16 H4 O16 H8 O13 H1 O13 H5
BOND O38 H18 O38 H22 O40 H20 O40 H24
BOND O14 H2 O14 H6 O15 H3 O15 H7
BOND O46 H26 O46 H30 O45 H25 O45 H29
BOND O31 H11 O31 H15 O29 H9 O29 H13
BOND O48 H28 O48 H32 O32 H12 O32 H16
BOND O47 H27 O47 H31 O30 H10 O30 H14
RESI GSR011 0.000 ! (SO4)4 8H2O
GROUP !
ATOM O1 IOCS -0.550 !
ATOM O2 IOCS -0.550 !
ATOM O3 IOCS -0.550 !
ATOM O4 IOCS -0.550 !
ATOM O5 IOCS -0.550 !
ATOM O6 IOCS -0.550 !
ATOM O7 IOCS -0.550 !
ATOM O8 IOCS -0.550 !
ATOM O9 IOCS -0.550 !
ATOM O10 IOCS -0.550 !
ATOM O11 IOCS -0.550 !
ATOM O12 IOCS -0.550 !
ATOM O13 IOCS -0.550 !
ATOM O14 IOCS -0.550 !
ATOM O15 IO_SC -0.820 !
ATOM O16 IO_SC -0.820 !
ATOM O17 IO_SC -0.820 !
ATOM O18 IO_SC -0.820 !
ATOM O19 IO_SC -0.820 !
ATOM O20 IO_SC -0.820 !
ATOM O21 IO_SC -0.820 !
ATOM O22 IO_SC -0.820 !
ATOM O23 IO_SC -0.820 !
ATOM O24 IO_SC -0.820 !
ATOM O25 IO_SC -0.820 !
ATOM O26 IO_SC -0.820 !
ATOM H1 IH_SC 0.410 !
ATOM H2 IH_SC 0.410 !
ATOM H3 IH_SC 0.410 !
ATOM H4 IH_SC 0.410 !
ATOM H5 IH_SC 0.410 !
ATOM H6 IH_SC 0.410 !
ATOM H7 IH_SC 0.410 !
ATOM H8 IH_SC 0.410 !
ATOM H9 IH_SC 0.410 !
ATOM H10 IH_SC 0.410 !
ATOM H11 IH_SC 0.410 !
ATOM H12 IH_SC 0.410 !
ATOM H13 IH_SC 0.410 !
ATOM H14 IH_SC 0.410 !
ATOM H15 IH_SC 0.410 !
ATOM H16 IH_SC 0.410 !
ATOM H17 IH_SC 0.410 !
ATOM H18 IH_SC 0.410 !
ATOM H19 IH_SC 0.410 !
ATOM H20 IH_SC 0.410 !
ATOM H21 IH_SC 0.410 !
ATOM H22 IH_SC 0.410 !
ATOM CA1 ICA_G 1.700 !
ATOM CA2 ICA_G 1.700 !
ATOM CA3 ICA_G 1.700 !
ATOM CA4 ICA_G 1.700 !
ATOM CA5 ICA_G 1.700 !
ATOM CA6 ICA_G 1.700 !
ATOM S1 ISCS 0.500 !
ATOM S2 ISCS 0.500 !
ATOM S3 ISCS 0.500 !
ATOM S4 ISCS 0.500 !
ATOM S5 ISCS 0.500 !
ATOM S6 ISCS 0.500 !
ATOM H23 IH_SC 0.410 !
ATOM H24 IH_SC 0.410 !
ATOM O27 IOCS -0.550 !
ATOM O28 IOCS -0.550 !
ATOM O29 IOCS -0.550 !
ATOM O30 IOCS -0.550 !
ATOM O31 IOCS -0.550 !
ATOM O32 IOCS -0.550 !
ATOM O33 IOCS -0.550 !
ATOM O34 IOCS -0.550 !
ATOM O35 IOCS -0.550 !
ATOM O36 IOCS -0.550 !
BOND S1 O1 S1 O9 S1 O10 S1 O27
BOND S2 O2 S2 O11 S2 O28 S2 O29
BOND S3 O3 S3 O4 S3 O30 S3 O31
BOND S4 O5 S4 O8 S4 O32 S4 O33
BOND S5 O6 S5 O13 S5 O34 S5 O35
BOND S6 O7 S6 O12 S6 O14 S6 O36
BOND O15 H1 O15 H13
BOND O16 H2 O16 H14
BOND O17 H3 O17 H15
BOND O18 H4 O18 H23
BOND O19 H5 O19 H16
BOND O20 H6 O20 H17
BOND O21 H7 O21 H18
BOND O22 H8 O22 H19
BOND O23 H9 O23 H20
BOND O24 H10 O24 H21
BOND O25 H11 O25 H22
BOND O26 H12 O26 H24
RESI GS120 0.000 ! (SO4)4 8H2O
ATOM O1 IOCS -0.550
ATOM O2 IOCS -0.550
ATOM O3 IOCS -0.550
ATOM O4 IOCS -0.550
ATOM CA1 ICA_G 1.700
ATOM CA2 ICA_G 1.700
ATOM S1 ISCS 0.500
ATOM O5 IOCS -0.550
ATOM O6 IOCS -0.550
ATOM O7 IOCS -0.550
ATOM O8 IOCS -0.550
ATOM S2 ISCS 0.500
ATOM O9 IOCS -0.550
ATOM O10 IOCS -0.550
ATOM O11 IOCS -0.550
ATOM O12 IOCS -0.550
ATOM O13 IOCS -0.550
ATOM O14 IOCS -0.550
ATOM O15 IOCS -0.550
ATOM O16 IOCS -0.550
ATOM O17 IOCS -0.550
ATOM O18 IOCS -0.550
ATOM O19 IOCS -0.550
ATOM O20 IOCS -0.550
ATOM O21 IO_SC -0.820
ATOM O22 IO_SC -0.820
ATOM O23 IO_SC -0.820
ATOM O24 IO_SC -0.820
ATOM H1 IH_SC 0.410
ATOM H2 IH_SC 0.410
ATOM H3 IH_SC 0.410
ATOM H4 IH_SC 0.410
ATOM H5 IH_SC 0.410
ATOM H6 IH_SC 0.410
ATOM H7 IH_SC 0.410
ATOM H8 IH_SC 0.410
ATOM CA3 ICA_G 1.700
ATOM CA4 ICA_G 1.700
ATOM CA5 ICA_G 1.700
ATOM S3 ISCS 0.500
ATOM S4 ISCS 0.500
ATOM S5 ISCS 0.500
ATOM O25 IOCS -0.550
ATOM O26 IOCS -0.550
ATOM O27 IOCS -0.550
ATOM O28 IOCS -0.550
ATOM O29 IOCS -0.550
ATOM O30 IOCS -0.550
ATOM O31 IOCS -0.550
ATOM O32 IOCS -0.550
ATOM O33 IOCS -0.550
ATOM O34 IOCS -0.550
ATOM O35 IOCS -0.550
ATOM O36 IOCS -0.550
ATOM O37 IO_SC -0.820
ATOM O38 IO_SC -0.820
ATOM O39 IO_SC -0.820
ATOM O40 IO_SC -0.820
ATOM H9 IH_SC 0.410
ATOM H10 IH_SC 0.410
ATOM H11 IH_SC 0.410
ATOM H12 IH_SC 0.410
ATOM H13 IH_SC 0.410
ATOM H14 IH_SC 0.410
ATOM H15 IH_SC 0.410
ATOM H16 IH_SC 0.410
ATOM CA6 ICA_G 1.700
ATOM CA7 ICA_G 1.700
ATOM CA8 ICA_G 1.700
ATOM S6 ISCS 0.500
ATOM S7 ISCS 0.500
ATOM S8 ISCS 0.500
ATOM O41 IOCS -0.550
ATOM O42 IOCS -0.550
ATOM O43 IOCS -0.550
ATOM O44 IOCS -0.550
ATOM O45 IOCS -0.550
ATOM O46 IOCS -0.550
ATOM O47 IOCS -0.550
ATOM O48 IOCS -0.550
ATOM O49 IO_SC -0.820
ATOM O50 IO_SC -0.820
ATOM H17 IH_SC 0.410
ATOM H18 IH_SC 0.410
ATOM H19 IH_SC 0.410
ATOM H20 IH_SC 0.410
ATOM CA9 ICA_G 1.700
ATOM S9 ISCS 0.500
ATOM S10 ISCS 0.500
ATOM O51 IOCS -0.550
ATOM O52 IOCS -0.550
ATOM O53 IOCS -0.550
ATOM O54 IOCS -0.550
ATOM O55 IO_SC -0.820
ATOM H21 IH_SC 0.410
ATOM H22 IH_SC 0.410
ATOM S11 ISCS 0.500
ATOM O56 IOCS -0.550
ATOM O57 IOCS -0.550
ATOM O58 IOCS -0.550
ATOM O59 IOCS -0.550
ATOM O60 IOCS -0.550
ATOM O61 IOCS -0.550
ATOM O62 IOCS -0.550
ATOM O63 IOCS -0.550
ATOM O64 IO_SC -0.820
ATOM O65 IO_SC -0.820
ATOM O66 IO_SC -0.820
ATOM O67 IO_SC -0.820
ATOM O68 IO_SC -0.820
ATOM O69 IO_SC -0.820
ATOM O70 IO_SC -0.820
ATOM H23 IH_SC 0.410
ATOM H24 IH_SC 0.410
ATOM H25 IH_SC 0.410
ATOM H26 IH_SC 0.410
ATOM H27 IH_SC 0.410
ATOM H28 IH_SC 0.410
ATOM H29 IH_SC 0.410
ATOM H30 IH_SC 0.410
ATOM H31 IH_SC 0.410
ATOM H32 IH_SC 0.410
ATOM H33 IH_SC 0.410
ATOM H34 IH_SC 0.410
ATOM H35 IH_SC 0.410
ATOM H36 IH_SC 0.410
ATOM CA10 ICA_G 1.700
ATOM S12 ISCS 0.500
ATOM S13 ISCS 0.500
ATOM O71 IOCS -0.550
ATOM O72 IOCS -0.550
ATOM O73 IOCS -0.550
ATOM O74 IOCS -0.550
ATOM O75 IOCS -0.550
ATOM O76 IOCS -0.550
ATOM O77 IOCS -0.550
ATOM O78 IOCS -0.550
ATOM O79 IOCS -0.550
ATOM O80 IOCS -0.550
ATOM O81 IOCS -0.550
ATOM O82 IOCS -0.550
ATOM O83 IO_SC -0.820
ATOM O84 IO_SC -0.820
ATOM O85 IO_SC -0.820
ATOM O86 IO_SC -0.820
ATOM O87 IO_SC -0.820
ATOM O88 IO_SC -0.820
ATOM O89 IO_SC -0.820
ATOM H37 IH_SC 0.410
ATOM H38 IH_SC 0.410
ATOM H39 IH_SC 0.410
ATOM H40 IH_SC 0.410
ATOM H41 IH_SC 0.410
ATOM H42 IH_SC 0.410
ATOM H43 IH_SC 0.410
ATOM H44 IH_SC 0.410
ATOM H45 IH_SC 0.410
ATOM H46 IH_SC 0.410
ATOM H47 IH_SC 0.410
ATOM H48 IH_SC 0.410
ATOM H49 IH_SC 0.410
ATOM H50 IH_SC 0.410
ATOM CA11 ICA_G 1.700
ATOM CA12 ICA_G 1.700
ATOM CA13 ICA_G 1.700
ATOM S14 ISCS 0.500
ATOM S15 ISCS 0.500
ATOM S16 ISCS 0.500
ATOM O90 IOCS -0.550
ATOM O91 IOCS -0.550
ATOM O92 IOCS -0.550
ATOM O93 IOCS -0.550
ATOM O94 IO_SC -0.820
ATOM H51 IH_SC 0.410
ATOM H52 IH_SC 0.410
ATOM CA14 ICA_G 1.700
ATOM S17 ISCS 0.500
ATOM O95 IOCS -0.550
ATOM O96 IOCS -0.550
ATOM O97 IOCS -0.550
ATOM O98 IOCS -0.550
ATOM O99 IO_SC -0.820
ATOM O101 IO_SC -0.820
ATOM O102 IO_SC -0.820
ATOM O103 IO_SC -0.820
ATOM H53 IH_SC 0.410
ATOM H54 IH_SC 0.410
ATOM H55 IH_SC 0.410
ATOM H56 IH_SC 0.410
ATOM H57 IH_SC 0.410
ATOM H58 IH_SC 0.410
ATOM H59 IH_SC 0.410
ATOM H60 IH_SC 0.410
ATOM CA15 ICA_G 1.700
ATOM S18 ISCS 0.500
ATOM O104 IOCS -0.550
ATOM O105 IOCS -0.550
ATOM O106 IOCS -0.550
ATOM O107 IOCS -0.550
ATOM O108 IO_SC -0.820
ATOM O109 IO_SC -0.820
ATOM O110 IO_SC -0.820
ATOM O111 IO_SC -0.820
ATOM H61 IH_SC 0.410
ATOM H62 IH_SC 0.410
ATOM H63 IH_SC 0.410
ATOM H64 IH_SC 0.410
ATOM H65 IH_SC 0.410
ATOM H66 IH_SC 0.410
ATOM H67 IH_SC 0.410
ATOM H68 IH_SC 0.410
ATOM CA16 ICA_G 1.700
ATOM CA17 ICA_G 1.700
ATOM S19 ISCS 0.500
ATOM O112 IOCS -0.550
ATOM O113 IOCS -0.550
ATOM O114 IOCS -0.550
ATOM O115 IOCS -0.550
ATOM O116 IO_SC -0.820
ATOM H69 IH_SC 0.410
ATOM H70 IH_SC 0.410
ATOM CA18 ICA_G 1.700
ATOM S20 ISCS 0.500
ATOM O117 IO_SC -0.820
ATOM H71 IH_SC 0.410
ATOM H72 IH_SC 0.410
ATOM O118 IO_SC -0.820
ATOM O119 IO_SC -0.820
ATOM H73 IH_SC 0.410
ATOM H74 IH_SC 0.410
ATOM H75 IH_SC 0.410
ATOM H76 IH_SC 0.410
ATOM O120 IO_SC -0.820
ATOM H77 IH_SC 0.410
ATOM H78 IH_SC 0.410
ATOM CA19 ICA_G 1.700
ATOM O121 IO_SC -0.820
ATOM H79 IH_SC 0.410
ATOM H80 IH_SC 0.410
ATOM CA20 ICA_G 1.700
BOND S1 O1 S1 O2 S1 O3 S1 O4
BOND S2 O5 S2 O6 S2 O7 S2 O8
BOND S3 O9 S3 O11 S3 O15 S3 O17
BOND S4 O10 S4 O12 S4 O16 S4 O18
BOND S5 O13 S5 O14 S5 O19 S5 O20
BOND S6 O25 S6 O27 S6 O31 S6 O33
BOND S7 O26 S7 O28 S7 O32 S7 O34
BOND S8 O29 S8 O30 S8 O35 S8 O36
BOND S9 O41 S9 O42 S9 O45 S9 O46
BOND S10 O43 S10 O44 S10 O47 S10 O48
BOND S11 O51 S11 O52 S11 O53 S11 O54
BOND S12 O56 S12 O57 S12 O60 S12 O61
BOND S13 O58 S13 O59 S13 O62 S13 O63
BOND S14 O71 S14 O72 S14 O77 S14 O78
BOND S15 O73 S15 O75 S15 O79 S15 O81
BOND S16 O74 S16 O76 S16 O80 S16 O82
BOND S17 O90 S17 O91 S17 O92 S17 O93
BOND S18 O95 S18 O96 S18 O97 S18 O98
BOND S19 O104 S19 O105 S19 O106 S19 O107
BOND S20 O112 S20 O113 S20 O114 S20 O115
BOND O21 H1 O21 H5 O22 H2 O22 H6
BOND O23 H3 O23 H7 O24 H4 O24 H8
BOND O37 H9 O37 H13 O40 H12 O40 H16
BOND O94 H51 O94 H52 O118 H73 O118 H75
BOND O120 H77 O120 H78 O55 H21 O55 H22
BOND O85 H39 O85 H46 O83 H37 O83 H44
BOND O119 H74 O119 H76 O38 H10 O38 H14
BOND O99 H53 O99 H57 O65 H24 O65 H31
BOND O89 H43 O89 H50 O86 H40 O86 H47
BOND O84 H38 O84 H45 O102 H59 O102 H55
BOND O66 H25 O66 H32 O87 H41 O87 H48
BOND O88 H42 O88 H49 O116 H69 O116 H70
BOND O117 H71 O117 H72 O39 H11 O39 H15
BOND O103 H56 O103 H60 O49 H17 O49 H19
BOND O108 H61 O108 H65 O67 H26 O67 H33
BOND O69 H28 O69 H35 O64 H23 O64 H30
BOND O50 H18 O50 H20 O111 H64 O111 H68
BOND O110 H63 O110 H67 O109 H62 O109 H66
BOND O68 H27 O68 H34 O70 H29 O70 H36
BOND O121 H79 O121 H80 O101 H54 O101 H58
RESI GSR120 0.000 ! (SO4)4 8H2O
ATOM O1 IOCS -0.550
ATOM O2 IOCS -0.550
ATOM O3 IOCS -0.550
ATOM O4 IOCS -0.550
ATOM O5 IOCS -0.550
ATOM O6 IOCS -0.550
ATOM O7 IOCS -0.550
ATOM O8 IOCS -0.550
ATOM O9 IOCS -0.550
ATOM O10 IOCS -0.550
ATOM O11 IOCS -0.550
ATOM O12 IOCS -0.550
ATOM O13 IOCS -0.550
ATOM O14 IOCS -0.550
ATOM O15 IOCS -0.550
ATOM O16 IOCS -0.550
ATOM O17 IOCS -0.550
ATOM O18 IOCS -0.550
ATOM O19 IOCS -0.550
ATOM O20 IOCS -0.550
ATOM O21 IOCS -0.550
ATOM O22 IOCS -0.550
ATOM O23 IOCS -0.550
ATOM O24 IOCS -0.550
ATOM O25 IOCS -0.550
ATOM O26 IOCS -0.550
ATOM O27 IOCS -0.550
ATOM O28 IOCS -0.550
ATOM O29 IOCS -0.550
ATOM O30 IOCS -0.550
ATOM O31 IOCS -0.550
ATOM O32 IOCS -0.550
ATOM O33 IOCS -0.550
ATOM O34 IOCS -0.550
ATOM O35 IOCS -0.550
ATOM O36 IOCS -0.550
ATOM O37 IOCS -0.550
ATOM O38 IOCS -0.550
ATOM O39 IOCS -0.550
ATOM O40 IOCS -0.550
ATOM O41 IOCS -0.550
ATOM O42 IOCS -0.550
ATOM O43 IOCS -0.550
ATOM O44 IOCS -0.550
ATOM O45 IOCS -0.550
ATOM O46 IOCS -0.550
ATOM O47 IOCS -0.550
ATOM O48 IOCS -0.550
ATOM O49 IOCS -0.550
ATOM O50 IOCS -0.550
ATOM O51 IOCS -0.550
ATOM O52 IOCS -0.550
ATOM O53 IOCS -0.550
ATOM O54 IOCS -0.550
ATOM O55 IOCS -0.550
ATOM O56 IOCS -0.550
ATOM O57 IOCS -0.550
ATOM O58 IOCS -0.550
ATOM O59 IOCS -0.550
ATOM O60 IOCS -0.550
ATOM O61 IOCS -0.550
ATOM O62 IOCS -0.550
ATOM O63 IOCS -0.550
ATOM O64 IOCS -0.550
ATOM O65 IOCS -0.550
ATOM O66 IOCS -0.550
ATOM O67 IOCS -0.550
ATOM O68 IOCS -0.550
ATOM O69 IO_SC -0.820
ATOM O70 IO_SC -0.820
ATOM O71 IO_SC -0.820
ATOM O72 IO_SC -0.820
ATOM O73 IO_SC -0.820
ATOM O74 IO_SC -0.820
ATOM O75 IO_SC -0.820
ATOM O76 IO_SC -0.820
ATOM O77 IO_SC -0.820
ATOM O78 IO_SC -0.820
ATOM O79 IO_SC -0.820
ATOM O80 IO_SC -0.820
ATOM O81 IO_SC -0.820
ATOM O82 IO_SC -0.820
ATOM O83 IO_SC -0.820
ATOM O84 IO_SC -0.820
ATOM O85 IO_SC -0.820
ATOM O86 IO_SC -0.820
ATOM O87 IO_SC -0.820
ATOM O88 IO_SC -0.820
ATOM O89 IO_SC -0.820
ATOM O90 IO_SC -0.820
ATOM O91 IO_SC -0.820
ATOM O92 IO_SC -0.820
ATOM O93 IO_SC -0.820
ATOM O94 IO_SC -0.820
ATOM O95 IO_SC -0.820
ATOM O96 IO_SC -0.820
ATOM O97 IO_SC -0.820
ATOM O98 IO_SC -0.820
ATOM O99 IO_SC -0.820
ATOM O100 IO_SC -0.820
ATOM O101 IO_SC -0.820
ATOM O102 IO_SC -0.820
ATOM O103 IO_SC -0.820
ATOM O104 IO_SC -0.820
ATOM O105 IO_SC -0.820
ATOM O106 IO_SC -0.820
ATOM O107 IO_SC -0.820
ATOM O108 IO_SC -0.820
ATOM O109 IO_SC -0.820
ATOM O110 IO_SC -0.820
ATOM O111 IO_SC -0.820
ATOM O112 IO_SC -0.820
ATOM O113 IO_SC -0.820
ATOM O114 IO_SC -0.820
ATOM O115 IO_SC -0.820
ATOM O116 IO_SC -0.820
ATOM H1 IH_SC 0.410
ATOM H2 IH_SC 0.410
ATOM H3 IH_SC 0.410
ATOM H4 IH_SC 0.410
ATOM H5 IH_SC 0.410
ATOM H6 IH_SC 0.410
ATOM H7 IH_SC 0.410
ATOM H8 IH_SC 0.410
ATOM H9 IH_SC 0.410
ATOM H10 IH_SC 0.410
ATOM H11 IH_SC 0.410
ATOM H12 IH_SC 0.410
ATOM H13 IH_SC 0.410
ATOM H14 IH_SC 0.410
ATOM H15 IH_SC 0.410
ATOM H16 IH_SC 0.410
ATOM H17 IH_SC 0.410
ATOM H18 IH_SC 0.410
ATOM H19 IH_SC 0.410
ATOM H20 IH_SC 0.410
ATOM H21 IH_SC 0.410
ATOM H22 IH_SC 0.410
ATOM H23 IH_SC 0.410
ATOM H24 IH_SC 0.410
ATOM H25 IH_SC 0.410
ATOM H26 IH_SC 0.410
ATOM H27 IH_SC 0.410
ATOM H28 IH_SC 0.410
ATOM H29 IH_SC 0.410
ATOM H30 IH_SC 0.410
ATOM H31 IH_SC 0.410
ATOM H32 IH_SC 0.410
ATOM H33 IH_SC 0.410
ATOM H34 IH_SC 0.410
ATOM H35 IH_SC 0.410
ATOM H36 IH_SC 0.410
ATOM H37 IH_SC 0.410
ATOM H38 IH_SC 0.410
ATOM H39 IH_SC 0.410
ATOM H40 IH_SC 0.410
ATOM H41 IH_SC 0.410
ATOM H42 IH_SC 0.410
ATOM H43 IH_SC 0.410
ATOM H44 IH_SC 0.410
ATOM H45 IH_SC 0.410
ATOM H46 IH_SC 0.410
ATOM H47 IH_SC 0.410
ATOM H48 IH_SC 0.410
ATOM H49 IH_SC 0.410
ATOM H50 IH_SC 0.410
ATOM H51 IH_SC 0.410
ATOM H52 IH_SC 0.410
ATOM H53 IH_SC 0.410
ATOM H54 IH_SC 0.410
ATOM H55 IH_SC 0.410
ATOM H56 IH_SC 0.410
ATOM H57 IH_SC 0.410
ATOM H58 IH_SC 0.410
ATOM H59 IH_SC 0.410
ATOM H60 IH_SC 0.410
ATOM H61 IH_SC 0.410
ATOM H62 IH_SC 0.410
ATOM H63 IH_SC 0.410
ATOM H64 IH_SC 0.410
ATOM H65 IH_SC 0.410
ATOM H66 IH_SC 0.410
ATOM H67 IH_SC 0.410
ATOM H68 IH_SC 0.410
ATOM H69 IH_SC 0.410
ATOM H70 IH_SC 0.410
ATOM H71 IH_SC 0.410
ATOM H72 IH_SC 0.410
ATOM H73 IH_SC 0.410
ATOM H74 IH_SC 0.410
ATOM H75 IH_SC 0.410
ATOM H76 IH_SC 0.410
ATOM H77 IH_SC 0.410
ATOM H78 IH_SC 0.410
ATOM H79 IH_SC 0.410
ATOM H80 IH_SC 0.410
ATOM H81 IH_SC 0.410
ATOM H82 IH_SC 0.410
ATOM H83 IH_SC 0.410
ATOM H84 IH_SC 0.410
ATOM H85 IH_SC 0.410
ATOM H86 IH_SC 0.410
ATOM H87 IH_SC 0.410
ATOM H88 IH_SC 0.410
ATOM Ca1 ICA_G 1.700
ATOM Ca2 ICA_G 1.700
ATOM Ca3 ICA_G 1.700
ATOM Ca4 ICA_G 1.700
ATOM Ca5 ICA_G 1.700
ATOM Ca6 ICA_G 1.700
ATOM Ca7 ICA_G 1.700
ATOM Ca8 ICA_G 1.700
ATOM Ca9 ICA_G 1.700
ATOM Ca10 ICA_G 1.700
ATOM Ca11 ICA_G 1.700
ATOM Ca12 ICA_G 1.700
ATOM Ca13 ICA_G 1.700
ATOM Ca14 ICA_G 1.700
ATOM Ca15 ICA_G 1.700
ATOM Ca16 ICA_G 1.700
ATOM Ca17 ICA_G 1.700
ATOM Ca18 ICA_G 1.700
ATOM Ca19 ICA_G 1.700
ATOM Ca20 ICA_G 1.700
ATOM Ca21 ICA_G 1.700
ATOM Ca22 ICA_G 1.700
ATOM Ca23 ICA_G 1.700
ATOM Ca24 ICA_G 1.700
ATOM S1 ISCS 0.500
ATOM S2 ISCS 0.500
ATOM S3 ISCS 0.500
ATOM S4 ISCS 0.500
ATOM S5 ISCS 0.500
ATOM S6 ISCS 0.500
ATOM S7 ISCS 0.500
ATOM S8 ISCS 0.500
ATOM S9 ISCS 0.500
ATOM S10 ISCS 0.500
ATOM S11 ISCS 0.500
ATOM S12 ISCS 0.500
ATOM S13 ISCS 0.500
ATOM S14 ISCS 0.500
ATOM S15 ISCS 0.500
ATOM S16 ISCS 0.500
ATOM S17 ISCS 0.500
ATOM S18 ISCS 0.500
ATOM S19 ISCS 0.500
ATOM S20 ISCS 0.500
ATOM S21 ISCS 0.500
ATOM S22 ISCS 0.500
ATOM S23 ISCS 0.500
ATOM S24 ISCS 0.500
ATOM H89 IH_SC 0.410
ATOM H90 IH_SC 0.410
ATOM H91 IH_SC 0.410
ATOM H92 IH_SC 0.410
ATOM H93 IH_SC 0.410
ATOM H94 IH_SC 0.410
ATOM H95 IH_SC 0.410
ATOM H96 IH_SC 0.410
ATOM O117 IOCS -0.550
ATOM O118 IOCS -0.550
ATOM O119 IOCS -0.550
ATOM O120 IOCS -0.550
ATOM O121 IOCS -0.550
ATOM O122 IOCS -0.550
ATOM O123 IOCS -0.550
ATOM O124 IOCS -0.550
ATOM O125 IOCS -0.550
ATOM O126 IOCS -0.550
ATOM O127 IOCS -0.550
ATOM O128 IOCS -0.550
ATOM O129 IOCS -0.550
ATOM O130 IOCS -0.550
ATOM O131 IOCS -0.550
ATOM O132 IOCS -0.550
ATOM O133 IOCS -0.550
ATOM O134 IOCS -0.550
ATOM O135 IOCS -0.550
ATOM O136 IOCS -0.550
ATOM O137 IOCS -0.550
ATOM O138 IOCS -0.550
ATOM O139 IOCS -0.550
ATOM O140 IOCS -0.550
ATOM O141 IOCS -0.550
ATOM O142 IOCS -0.550
ATOM O143 IOCS -0.550
ATOM O144 IOCS -0.550
BOND S1 O9 S1 O117 S1 O118 S1 O119
BOND S2 O1 S2 O33 S2 O41 S2 O120
BOND S3 O10 S3 O34 S3 O42 S3 O2
BOND S4 O43 S4 O121 S4 O122 S4 O123
BOND S5 O3 S5 O11 S3 O35 S5 O44
BOND S6 O4 S6 O12 S6 O36 S6 O45
BOND S7 O5 S7 O37 S7 O46 S7 O124
BOND S8 O6 S8 O38 S8 O47 S8 O125
BOND S9 O13 S9 O126 S9 O127 S9 O128
BOND S10 O7 S10 O14 S10 O39 S10 O48
BOND S11 O49 S11 O129 S11 O15 S11 O130
BOND S12 O8 S12 O16 S12 O40 S12 O50
BOND S13 O17 S13 O25 S13 O51 S13 O59
BOND S14 O60 S14 O131 S14 O132 S14 O133
BOND S15 O18 S15 O52 S15 O26 S15 O61
BOND S16 O19 S16 O53 S16 O62 S16 O134
BOND S17 O27 S17 O20 S17 O54 S17 O63
BOND S18 O28 S18 O135 S18 O136 S18 O137
BOND S19 O21 S19 O29 S19 O55 S19 O64
BOND S20 O22 S20 O30 S20 O65 S20 O56
BOND S21 O31 S21 O138 S21 O139 S21 O66
BOND S22 O23 S22 O57 S22 O67 S22 O140
BOND S23 O32 S23 O141 S23 O142 S23 O143
BOND S24 O68 S24 O144 S24 O24 S24 O58
BOND O69 H1 O69 H89
BOND O70 H2 O70 H45
BOND O71 H3 O71 H46
BOND O72 H4 O72 H47
BOND O73 H5 O73 H48
BOND O74 H6 O74 H49
BOND O75 H7 O75 H50
BOND O76 H8 O76 H51
BOND O77 H9 O77 H90
BOND O78 H10 O78 H52
BOND O79 H11 O79 H53
BOND O80 H12 O80 H54
BOND O81 H55 O81 H91
BOND O82 H13 O82 H56
BOND O83 H14 O83 H57
BOND O84 H15 O84 H58
BOND O85 H16 O85 H59
BOND O86 H17 O86 H60
BOND O87 H18 O87 H61
BOND O88 H19 O88 H62
BOND O89 H63 O89 H92
BOND O90 H20 O90 H64
BOND O91 H21 O91 H65
BOND O92 H22 O92 H66
BOND O93 H23 O93 H67
BOND O94 H24 O94 H68
BOND O95 H25 O95 H69
BOND O96 H26 O96 H70
BOND O97 H27 O97 H71
BOND O98 H28 O98 H93
BOND O99 H29 O99 H72
BOND O100 H30 O100 H73
BOND O101 H31 O101 H74
BOND O102 H32 O102 H75
BOND O103 H33 O103 H94
BOND O104 H34 O104 H76
BOND O105 H35 O105 H77
BOND O106 H36 O106 H78
BOND O107 H37 O107 H79
BOND O108 H38 O108 H80
BOND O109 H39 O109 H81
BOND O110 H82 O110 H95
BOND O111 H40 O111 H83
BOND O112 H41 O112 H84
BOND O113 H42 O113 H85
BOND O114 H43 O114 H86
BOND O115 H87 O115 H96
BOND O116 H44 O116 H88
RESI GS-111 0.000 ! Gypsum (-111) Surface
GROUP
ATOM O1 IOCS -0.550
ATOM O2 IOCS -0.550
ATOM O3 IOCS -0.550
ATOM O4 IOCS -0.550
ATOM O5 IO_SC -0.820
ATOM H1 IH_SC 0.410
ATOM H2 IH_SC 0.410
ATOM CA1 ICA_G 1.700
ATOM CA2 ICA_G 1.700
ATOM S1 ISCS 0.500
ATOM O6 IOCS -0.550
ATOM O7 IOCS -0.550
ATOM O8 IOCS -0.550
ATOM O9 IOCS -0.550
ATOM O10 IOCS -0.550
ATOM O11 IOCS -0.550
ATOM O12 IOCS -0.550
ATOM O13 IOCS -0.550
ATOM O14 IO_SC -0.820
ATOM O15 IO_SC -0.820
ATOM O16 IO_SC -0.820
ATOM H3 IH_SC 0.410
ATOM H4 IH_SC 0.410
ATOM H5 IH_SC 0.410
ATOM H6 IH_SC 0.410
ATOM H7 IH_SC 0.410
ATOM H8 IH_SC 0.410
ATOM CA3 ICA_G 1.700
ATOM CA4 ICA_G 1.700
ATOM S2 ISCS 0.500
ATOM S3 ISCS 0.500
ATOM O17 IOCS -0.550
ATOM O18 IOCS -0.550
ATOM O19 IOCS -0.550
ATOM O20 IOCS -0.550
ATOM O21 IOCS -0.550
ATOM O22 IOCS -0.550
ATOM O23 IOCS -0.550
ATOM O24 IOCS -0.550
ATOM O25 IOCS -0.550
ATOM O26 IOCS -0.550
ATOM O27 IOCS -0.550
ATOM O28 IOCS -0.550
ATOM O29 IOCS -0.550
ATOM O30 IOCS -0.550
ATOM O31 IOCS -0.550
ATOM O32 IOCS -0.550
ATOM O33 IO_SC -0.820
ATOM O34 IO_SC -0.820
ATOM O35 IO_SC -0.820
ATOM O36 IO_SC -0.820
ATOM O37 IO_SC -0.820
ATOM O38 IO_SC -0.820
ATOM H9 IH_SC 0.410
ATOM H10 IH_SC 0.410
ATOM H11 IH_SC 0.410
ATOM H12 IH_SC 0.410
ATOM H13 IH_SC 0.410
ATOM H14 IH_SC 0.410
ATOM H15 IH_SC 0.410
ATOM H16 IH_SC 0.410
ATOM H17 IH_SC 0.410
ATOM H18 IH_SC 0.410
ATOM H19 IH_SC 0.410
ATOM H20 IH_SC 0.410
ATOM CA5 ICA_G 1.700
ATOM CA6 ICA_G 1.700
ATOM S4 ISCS 0.500
ATOM S5 ISCS 0.500
ATOM S6 ISCS 0.500
ATOM S7 ISCS 0.500
ATOM O39 IOCS -0.550
ATOM O40 IOCS -0.550
ATOM O41 IOCS -0.550
ATOM O42 IOCS -0.550
ATOM O43 IO_SC -0.820
ATOM H21 IH_SC 0.410
ATOM H22 IH_SC 0.410
ATOM S8 ISCS 0.500
ATOM O44 IOCS -0.550
ATOM O45 IOCS -0.550
ATOM O46 IOCS -0.550
ATOM O47 IOCS -0.550
ATOM O48 IOCS -0.550
ATOM O49 IOCS -0.550
ATOM O50 IOCS -0.550
ATOM O51 IOCS -0.550
ATOM O52 IO_SC -0.820
ATOM O53 IO_SC -0.820
ATOM O54 IO_SC -0.820
ATOM O55 IO_SC -0.820
ATOM O56 IO_SC -0.820
ATOM O57 IO_SC -0.820
ATOM H23 IH_SC 0.410
ATOM H24 IH_SC 0.410
ATOM H25 IH_SC 0.410
ATOM H26 IH_SC 0.410
ATOM H27 IH_SC 0.410
ATOM H28 IH_SC 0.410
ATOM H29 IH_SC 0.410
ATOM H30 IH_SC 0.410
ATOM H31 IH_SC 0.410
ATOM H32 IH_SC 0.410
ATOM H33 IH_SC 0.410
ATOM H34 IH_SC 0.410
ATOM CA7 ICA_G 1.700
ATOM S9 ISCS 0.500
ATOM S10 ISCS 0.500
ATOM O58 IOCS -0.550
ATOM O59 IOCS -0.550
ATOM O60 IOCS -0.550
ATOM O61 IOCS -0.550
ATOM CA8 ICA_G 1.700
ATOM S11 ISCS 0.500
ATOM O62 IOCS -0.550
ATOM O63 IOCS -0.550
ATOM O64 IOCS -0.550
ATOM O65 IOCS -0.550
ATOM O66 IO_SC -0.820
ATOM H35 IH_SC 0.410
ATOM H36 IH_SC 0.410
ATOM CA9 ICA_G 1.700
ATOM S12 ISCS 0.500
ATOM O67 IO_SC -0.820
ATOM O68 IO_SC -0.820
ATOM O69 IO_SC -0.820
ATOM H37 IH_SC 0.410
ATOM H38 IH_SC 0.410
ATOM H39 IH_SC 0.410
ATOM H40 IH_SC 0.410
ATOM H41 IH_SC 0.410
ATOM H42 IH_SC 0.410
ATOM CA10 ICA_G 1.700
ATOM O70 IO_SC -0.820
ATOM H43 IH_SC 0.410
ATOM H44 IH_SC 0.410
ATOM O71 IO_SC -0.820
ATOM H45 IH_SC 0.410
ATOM H46 IH_SC 0.410
ATOM CA11 ICA_G 1.700
ATOM O72 IO_SC -0.820
ATOM H47 IH_SC 0.410
ATOM H48 IH_SC 0.410
ATOM CA12 ICA_G 1.700
BOND S1 O1 S1 O2 S1 O3 S1 O4
BOND S2 O6 S2 O7 S2 O10 S2 O11
BOND S3 O8 S3 O9 S3 O12 S3 O13
BOND S4 O17 S4 O19 S4 O25 S4 O27
BOND S5 O18 S5 O20 S5 O26 S5 O28
BOND S6 O21 S6 O23 S6 O31 S6 O29
BOND S7 O22 S7 O24 S7 O32 S7 O30
BOND S8 O39 S8 O40 S8 O41 S8 O42
BOND S9 O44 S9 O48 S9 O45 S9 O49
BOND S10 O50 S10 O51 S10 O47 S10 O46
BOND S11 O58 S11 O59 S11 O60 S11 O61
BOND S12 O62 S12 O63 S12 O64 S12 O65
BOND O55 H26 O55 H32 O57 H28 O57 H34
BOND O52 H23 O52 H29 O53 H24 O53 H30
BOND O14 H3 O14 H6 O16 H5 O16 H8
BOND O43 H21 O43 H22 O71 H45 O71 H46
BOND O33 H9 O33 H15 O5 H1 O5 H2
BOND O56 H27 O56 H33 O15 H4 O15 H7
BOND O67 H40 O67 H37 O35 H11 O35 H17
BOND O54 H25 O54 H31 O72 H47 O72 H48
BOND O70 H43 O70 H44 O66 H35 O66 H36
BOND O69 H39 O69 H42 O68 H38 O68 H41
BOND O38 H14 O38 H20 O37 H13 O37 H19
BOND O34 H10 O34 H16 O36 H12 O36 H18
RESI GSR111 0.000 ! Gypsum (-111) Rectangular Surface
GROUP
ATOM O1 IOCS -0.550
ATOM O2 IOCS -0.550
ATOM O3 IOCS -0.550
ATOM O4 IOCS -0.550
ATOM O5 IOCS -0.550
ATOM O6 IOCS -0.550
ATOM O7 IOCS -0.550
ATOM O8 IOCS -0.550
ATOM O9 IOCS -0.550
ATOM O10 IOCS -0.550
ATOM O11 IOCS -0.550
ATOM O12 IOCS -0.550
ATOM O13 IOCS -0.550
ATOM O14 IOCS -0.550
ATOM O15 IOCS -0.550
ATOM O16 IOCS -0.550
ATOM O17 IOCS -0.550
ATOM O18 IOCS -0.550
ATOM O19 IOCS -0.550
ATOM O20 IOCS -0.550
ATOM O21 IO_SC -0.820
ATOM O22 IO_SC -0.820
ATOM O23 IO_SC -0.820
ATOM O24 IO_SC -0.820
ATOM O25 IO_SC -0.820
ATOM O26 IO_SC -0.820
ATOM O27 IO_SC -0.820
ATOM O28 IO_SC -0.820
ATOM O29 IO_SC -0.820
ATOM O30 IO_SC -0.820
ATOM O31 IO_SC -0.820
ATOM O32 IO_SC -0.820
ATOM O33 IO_SC -0.820
ATOM O34 IO_SC -0.820
ATOM O35 IO_SC -0.820
ATOM O36 IO_SC -0.820
ATOM H1 IH_SC 0.410
ATOM H2 IH_SC 0.410
ATOM H3 IH_SC 0.410
ATOM H4 IH_SC 0.410
ATOM H5 IH_SC 0.410
ATOM H6 IH_SC 0.410
ATOM H7 IH_SC 0.410
ATOM H8 IH_SC 0.410
ATOM H9 IH_SC 0.410
ATOM H10 IH_SC 0.410
ATOM H11 IH_SC 0.410
ATOM H12 IH_SC 0.410
ATOM H13 IH_SC 0.410
ATOM H14 IH_SC 0.410
ATOM H15 IH_SC 0.410
ATOM H16 IH_SC 0.410
ATOM H17 IH_SC 0.410
ATOM H18 IH_SC 0.410
ATOM H19 IH_SC 0.410
ATOM H20 IH_SC 0.410
ATOM H21 IH_SC 0.410
ATOM H22 IH_SC 0.410
ATOM H23 IH_SC 0.410
ATOM H24 IH_SC 0.410
ATOM Ca1 ICA_G 1.700
ATOM Ca2 ICA_G 1.700
ATOM Ca3 ICA_G 1.700
ATOM Ca4 ICA_G 1.700
ATOM Ca5 ICA_G 1.700
ATOM Ca6 ICA_G 1.700
ATOM Ca7 ICA_G 1.700
ATOM Ca8 ICA_G 1.700
ATOM S1 ISCS 0.500
ATOM S2 ISCS 0.500
ATOM S3 ISCS 0.500
ATOM S4 ISCS 0.500
ATOM S5 ISCS 0.500
ATOM S6 ISCS 0.500
ATOM S7 ISCS 0.500
ATOM S8 ISCS 0.500
ATOM H25 IH_SC 0.410
ATOM H26 IH_SC 0.410
ATOM H27 IH_SC 0.410
ATOM H28 IH_SC 0.410
ATOM H29 IH_SC 0.410
ATOM H30 IH_SC 0.410
ATOM H31 IH_SC 0.410
ATOM H32 IH_SC 0.410
ATOM O37 IOCS -0.550
ATOM O38 IOCS -0.550
ATOM O39 IOCS -0.550
ATOM O40 IOCS -0.550
ATOM O41 IOCS -0.550
ATOM O42 IOCS -0.550
ATOM O43 IOCS -0.550
ATOM O44 IOCS -0.550
ATOM O45 IOCS -0.550
ATOM O46 IOCS -0.550
ATOM O47 IOCS -0.550
ATOM O48 IOCS -0.550
BOND S1 O1 S1 O3 S1 O13 S1 O16
BOND S2 O4 S2 O14 S2 O37 S2 O38
BOND S3 O2 S3 O5 S3 O39 S3 O40
BOND S4 O6 S4 O15 S4 O41 S4 O42
BOND S5 O9 S5 O17 S5 O43 S5 O44
BOND S6 O7 S6 O10 S6 O45 S6 O46
BOND S7 O11 S7 O18 S7 O47 S7 O48
BOND S8 O8 S8 O12 S8 O19 S8 O20
BOND O21 H9 O21 H25
BOND O22 H10 O22 H26
BOND O23 H1 O23 H11
BOND O24 H12 O24 H27
BOND O25 H13 O25 H28
BOND O26 H2 O26 H14
BOND O27 H3 O27 H15
BOND O28 H4 O28 H16
BOND O29 H17 O29 H29
BOND O30 H5 O30 H18
BOND O31 H19 O31 H30
BOND O32 H20 O32 H31
BOND O33 H6 O33 H21
BOND O34 H7 O34 H22
BOND O35 H8 O35 H23
BOND O36 H24 O36 H32
RESI HH001 0.000 ! (SO4)12 Ca12 6H2O
GROUP !
ATOM S1 ISCS 0.500 !
ATOM O1 IOCS -0.550 !
ATOM O2 IOCS -0.550 !
ATOM O3 IOCS -0.550 !
ATOM O4 IOCS -0.550 !
ATOM S2 ISCS 0.500 !
ATOM O5 IOCS -0.550 !
ATOM O6 IOCS -0.550 !
ATOM O7 IOCS -0.550 !
ATOM O8 IOCS -0.550 !
ATOM S3 ISCS 0.500 !
ATOM O9 IOCS -0.550 !
ATOM O10 IOCS -0.550 !
ATOM O11 IOCS -0.550 !
ATOM O12 IOCS -0.550 !
ATOM H1 IH_SC 0.410 !
ATOM H2 IH_SC 0.410 !
ATOM O49 IO_SC -0.820 !
ATOM H3 IH_SC 0.410 !
ATOM H4 IH_SC 0.410 !
ATOM O50 IO_SC -0.820 !
ATOM CA1 ICA_G 1.700 !
ATOM CA2 ICA_G 1.700 !
ATOM CA3 ICA_G 1.700 !
GROUP !
ATOM S4 ISCS 0.500 !
ATOM O13 IOCS -0.550 !
ATOM O14 IOCS -0.550 !
ATOM O15 IOCS -0.550 !
ATOM O16 IOCS -0.550 !
ATOM S5 ISCS 0.500 !
ATOM O17 IOCS -0.550 !
ATOM O18 IOCS -0.550 !
ATOM O19 IOCS -0.550 !
ATOM O20 IOCS -0.550 !
ATOM S6 ISCS 0.500 !
ATOM O21 IOCS -0.550 !
ATOM O22 IOCS -0.550 !
ATOM O23 IOCS -0.550 !
ATOM O24 IOCS -0.550 !
ATOM H5 IH_SC 0.410 !
ATOM H6 IH_SC 0.410 !
ATOM O51 IO_SC -0.820 !
ATOM CA4 ICA_G 1.700 !
ATOM CA5 ICA_G 1.700 !
ATOM CA6 ICA_G 1.700 !
GROUP !
ATOM S7 ISCS 0.500 !
ATOM O25 IOCS -0.550 !
ATOM O26 IOCS -0.550 !
ATOM O27 IOCS -0.550 !
ATOM O28 IOCS -0.550 !
ATOM S8 ISCS 0.500 !
ATOM O29 IOCS -0.550 !
ATOM O30 IOCS -0.550 !
ATOM O31 IOCS -0.550 !
ATOM O32 IOCS -0.550 !
ATOM S9 ISCS 0.500 !
ATOM O33 IOCS -0.550 !
ATOM O34 IOCS -0.550 !
ATOM O35 IOCS -0.550 !
ATOM O36 IOCS -0.550 !
ATOM H7 IH_SC 0.410 !
ATOM H8 IH_SC 0.410 !
ATOM O52 IO_SC -0.820 !
ATOM H9 IH_SC 0.410 !
ATOM H10 IH_SC 0.410 !
ATOM O53 IO_SC -0.820 !
ATOM CA7 ICA_G 1.700 !
ATOM CA8 ICA_G 1.700 !
ATOM CA9 ICA_G 1.700 !
GROUP !
ATOM S10 ISCS 0.500 !
ATOM O37 IOCS -0.550 !
ATOM O38 IOCS -0.550 !
ATOM O39 IOCS -0.550 !
ATOM O40 IOCS -0.550 !
ATOM S11 ISCS 0.500 !
ATOM O41 IOCS -0.550 !
ATOM O42 IOCS -0.550 !
ATOM O43 IOCS -0.550 !
ATOM O44 IOCS -0.550 !
ATOM S12 ISCS 0.500 !
ATOM O45 IOCS -0.550 !
ATOM O46 IOCS -0.550 !
ATOM O47 IOCS -0.550 !
ATOM O48 IOCS -0.550 !
ATOM H11 IH_SC 0.410 !
ATOM H12 IH_SC 0.410 !
ATOM O54 IO_SC -0.820 !
ATOM CA10 ICA_G 1.700 !
ATOM CA11 ICA_G 1.700 !
ATOM CA12 ICA_G 1.700 !
BOND S1 O1 S1 O2 S1 O3 S1 O4
BOND S2 O5 S2 O6 S2 O7 S2 O8
BOND S3 O9 S3 O10 S3 O11 S3 O12
BOND S4 O13 S4 O14 S4 O15 S4 O16
BOND S5 O17 S5 O18 S5 O19 S5 O20
BOND S6 O21 S6 O22 S6 O23 S6 O24
BOND S7 O25 S7 O26 S7 O27 S7 O28
BOND S8 O29 S8 O30 S8 O31 S8 O32
BOND S9 O33 S9 O34 S9 O35 S9 O36
BOND S10 O37 S10 O38 S10 O39 S10 O40
BOND S11 O41 S11 O42 S11 O43 S11 O44
BOND S12 O45 S12 O46 S12 O47 S12 O48
BOND O49 H1 O49 H2 O50 H3 O50 H4
BOND O51 H5 O51 H6 O52 H7 O52 H8
BOND O53 H9 O53 H10 O54 H11 O54 H12
!
!IC I J K L R(I(J/K))T(I(JK/KJ)) PHI T(JKL) R(KL)
IC O2 O1 *S1 O3 1.4873 109.94 110.81 106.96 1.4991
IC O2 O1 *S1 O4 1.4873 109.94 -131.09 108.09 1.4806
IC O6 O5 *S2 O7 1.4839 109.66 115.24 108.47 1.5054
IC O6 O5 *S2 O8 1.4839 109.66 -124.85 108.31 1.4846
IC O10 O9 *S3 O11 1.4872 110.96 -124.57 112.91 1.4964
IC O10 O9 *S3 O12 1.4872 110.96 114.64 103.55 1.4874
IC O14 O13 *S4 O15 1.4874 111.55 -116.12 112.91 1.4983
IC O14 O13 *S4 O16 1.4874 111.55 119.01 110.41 1.4872
IC O18 O17 *S5 O19 1.5054 108.47 119.92 108.31 1.4846
IC O18 O17 *S5 O20 1.5054 108.47 -115.24 109.66 1.4839
IC O22 O21 *S6 O23 1.4873 109.94 110.81 106.96 1.4991
IC O22 O21 *S6 O24 1.4873 109.94 -131.09 108.09 1.4806
IC O26 O25 *S7 O27 1.4806 109.74 117.02 106.96 1.4875
IC O26 O25 *S7 O28 1.4806 109.74 -127.24 102.70 1.4873
IC O30 O29 *S8 O31 1.4839 109.66 115.24 108.47 1.5054
IC O30 O29 *S8 O32 1.4839 109.66 -124.85 108.31 1.4846
IC O34 O33 *S9 O35 1.4872 110.96 -124.57 112.91 1.4964
IC O34 O33 *S9 O36 1.4872 110.96 114.64 103.55 1.4874
IC O38 O37 *S10 O39 1.4846 110.46 118.56 108.47 1.5102
IC O38 O37 *S10 O40 1.4846 110.46 -123.78 105.92 1.4839
IC O42 O41 *S11 O43 1.4964 110.41 121.66 107.14 1.4874
IC O42 O41 *S11 O44 1.4964 110.41 -125.97 110.96 1.4983
IC O46 O45 *S12 O47 1.4991 102.70 113.57 109.94 1.4875
IC O46 O45 *S12 O48 1.4991 102.70 -121.26 118.78 1.4806
RESI HH100 0.000 ! (SO4)12 Ca12 6H2O
GROUP !
ATOM S1 ISCS 0.500 !
ATOM O1 IOCS -0.550 !
ATOM O2 IOCS -0.550 !
ATOM O3 IOCS -0.550 !
ATOM O4 IOCS -0.550 !
ATOM S2 ISCS 0.500 !
ATOM O5 IOCS -0.550 !
ATOM O6 IOCS -0.550 !
ATOM O7 IOCS -0.550 !
ATOM O8 IOCS -0.550 !
ATOM S3 ISCS 0.500 !
ATOM O9 IOCS -0.550 !
ATOM O10 IOCS -0.550 !
ATOM O11 IOCS -0.550 !
ATOM O12 IOCS -0.550 !
ATOM H1 IH_SC 0.410 !
ATOM H2 IH_SC 0.410 !
ATOM O49 IO_SC -0.820 !
ATOM H3 IH_SC 0.410 !
ATOM H4 IH_SC 0.410 !
ATOM O50 IO_SC -0.820 !
ATOM CA1 ICA_G 1.700 !
ATOM CA2 ICA_G 1.700 !
ATOM CA3 ICA_G 1.700 !
GROUP !
ATOM S4 ISCS 0.500 !
ATOM O13 IOCS -0.550 !
ATOM O14 IOCS -0.550 !
ATOM O15 IOCS -0.550 !
ATOM O16 IOCS -0.550 !
ATOM S5 ISCS 0.500 !
ATOM O17 IOCS -0.550 !
ATOM O18 IOCS -0.550 !
ATOM O19 IOCS -0.550 !
ATOM O20 IOCS -0.550 !
ATOM S6 ISCS 0.500 !
ATOM O21 IOCS -0.550 !
ATOM O22 IOCS -0.550 !
ATOM O23 IOCS -0.550 !
ATOM O24 IOCS -0.550 !
ATOM H5 IH_SC 0.410 !
ATOM H6 IH_SC 0.410 !
ATOM O51 IO_SC -0.820 !
ATOM CA4 ICA_G 1.700 !
ATOM CA5 ICA_G 1.700 !
ATOM CA6 ICA_G 1.700 !
GROUP !
ATOM S7 ISCS 0.500 !
ATOM O25 IOCS -0.550 !
ATOM O26 IOCS -0.550 !
ATOM O27 IOCS -0.550 !
ATOM O28 IOCS -0.550 !
ATOM S8 ISCS 0.500 !
ATOM O29 IOCS -0.550 !
ATOM O30 IOCS -0.550 !
ATOM O31 IOCS -0.550 !
ATOM O32 IOCS -0.550 !
ATOM S9 ISCS 0.500 !
ATOM O33 IOCS -0.550 !
ATOM O34 IOCS -0.550 !
ATOM O35 IOCS -0.550 !
ATOM O36 IOCS -0.550 !
ATOM H7 IH_SC 0.410 !
ATOM H8 IH_SC 0.410 !
ATOM O52 IO_SC -0.820 !
ATOM H9 IH_SC 0.410 !
ATOM H10 IH_SC 0.410 !
ATOM O53 IO_SC -0.820 !
ATOM CA7 ICA_G 1.700 !
ATOM CA8 ICA_G 1.700 !
ATOM CA9 ICA_G 1.700 !
GROUP !
ATOM S10 ISCS 0.500 !
ATOM O37 IOCS -0.550 !
ATOM O38 IOCS -0.550 !
ATOM O39 IOCS -0.550 !
ATOM O40 IOCS -0.550 !
ATOM S11 ISCS 0.500 !
ATOM O41 IOCS -0.550 !
ATOM O42 IOCS -0.550 !
ATOM O43 IOCS -0.550 !
ATOM O44 IOCS -0.550 !
ATOM S12 ISCS 0.500 !
ATOM O45 IOCS -0.550 !
ATOM O46 IOCS -0.550 !
ATOM O47 IOCS -0.550 !
ATOM O48 IOCS -0.550 !
ATOM H11 IH_SC 0.410 !
ATOM H12 IH_SC 0.410 !
ATOM O54 IO_SC -0.820 !
ATOM CA10 ICA_G 1.700 !
ATOM CA11 ICA_G 1.700 !
ATOM CA12 ICA_G 1.700 !
BOND S1 O1 S1 O5 S1 O9 S1 O13
BOND S2 O2 S2 O6 S2 O10 S2 O14
BOND S3 O3 S3 O7 S3 O11 S3 O15
BOND S4 O4 S4 O8 S4 O12 S4 O16
BOND S5 O17 S5 O21 S5 O25 S5 O29
BOND S6 O18 S6 O22 S6 O26 S6 O30
BOND S7 O19 S7 O23 S7 O27 S7 O31
BOND S8 O20 S8 O24 S8 O28 S8 O32
BOND S9 O33 S9 O37 S9 O41 S9 O45
BOND S10 O34 S10 O38 S10 O42 S10 O46
BOND S11 O35 S11 O39 S11 O43 S11 O47
BOND S12 O36 S12 O40 S12 O44 S12 O48
BOND O49 H5 O49 H9 O50 H6 O50 H10
BOND O51 H7 O51 H11 O52 H8 O52 H12
BOND O53 H1 O53 H3 O54 H2 O54 H4
RESI HH010 0.000 ! (SO4)12 Ca12 6H2O
GROUP !
ATOM S1 ISCS 0.500 !
ATOM O1 IOCS -0.550 !
ATOM O2 IOCS -0.550 !
ATOM O3 IOCS -0.550 !
ATOM O4 IOCS -0.550 !
ATOM S2 ISCS 0.500 !
ATOM O5 IOCS -0.550 !
ATOM O6 IOCS -0.550 !
ATOM O7 IOCS -0.550 !
ATOM O8 IOCS -0.550 !
ATOM S3 ISCS 0.500 !
ATOM O9 IOCS -0.550 !
ATOM O10 IOCS -0.550 !
ATOM O11 IOCS -0.550 !
ATOM O12 IOCS -0.550 !
ATOM H1 IH_SC 0.410 !
ATOM H2 IH_SC 0.410 !
ATOM O49 IO_SC -0.820 !
ATOM H3 IH_SC 0.410 !
ATOM H4 IH_SC 0.410 !
ATOM O50 IO_SC -0.820 !
ATOM CA1 ICA_G 1.700 !
ATOM CA2 ICA_G 1.700 !
ATOM CA3 ICA_G 1.700 !
GROUP !
ATOM S4 ISCS 0.500 !
ATOM O13 IOCS -0.550 !
ATOM O14 IOCS -0.550 !
ATOM O15 IOCS -0.550 !
ATOM O16 IOCS -0.550 !
ATOM S5 ISCS 0.500 !
ATOM O17 IOCS -0.550 !
ATOM O18 IOCS -0.550 !
ATOM O19 IOCS -0.550 !
ATOM O20 IOCS -0.550 !
ATOM S6 ISCS 0.500 !
ATOM O21 IOCS -0.550 !
ATOM O22 IOCS -0.550 !
ATOM O23 IOCS -0.550 !
ATOM O24 IOCS -0.550 !
ATOM H5 IH_SC 0.410 !
ATOM H6 IH_SC 0.410 !
ATOM O51 IO_SC -0.820 !
ATOM CA4 ICA_G 1.700 !
ATOM CA5 ICA_G 1.700 !
ATOM CA6 ICA_G 1.700 !
GROUP !
ATOM S7 ISCS 0.500 !
ATOM O25 IOCS -0.550 !
ATOM O26 IOCS -0.550 !
ATOM O27 IOCS -0.550 !
ATOM O28 IOCS -0.550 !
ATOM S8 ISCS 0.500 !
ATOM O29 IOCS -0.550 !
ATOM O30 IOCS -0.550 !
ATOM O31 IOCS -0.550 !
ATOM O32 IOCS -0.550 !
ATOM S9 ISCS 0.500 !
ATOM O33 IOCS -0.550 !
ATOM O34 IOCS -0.550 !
ATOM O35 IOCS -0.550 !
ATOM O36 IOCS -0.550 !
ATOM H7 IH_SC 0.410 !
ATOM H8 IH_SC 0.410 !
ATOM O52 IO_SC -0.820 !
ATOM H9 IH_SC 0.410 !
ATOM H10 IH_SC 0.410 !
ATOM O53 IO_SC -0.820 !
ATOM CA7 ICA_G 1.700 !
ATOM CA8 ICA_G 1.700 !
ATOM CA9 ICA_G 1.700 !
GROUP !
ATOM S10 ISCS 0.500 !
ATOM O37 IOCS -0.550 !
ATOM O38 IOCS -0.550 !
ATOM O39 IOCS -0.550 !
ATOM O40 IOCS -0.550 !
ATOM S11 ISCS 0.500 !
ATOM O41 IOCS -0.550 !
ATOM O42 IOCS -0.550 !
ATOM O43 IOCS -0.550 !
ATOM O44 IOCS -0.550 !
ATOM S12 ISCS 0.500 !
ATOM O45 IOCS -0.550 !
ATOM O46 IOCS -0.550 !
ATOM O47 IOCS -0.550 !
ATOM O48 IOCS -0.550 !
ATOM H11 IH_SC 0.410 !
ATOM H12 IH_SC 0.410 !
ATOM O54 IO_SC -0.820 !
ATOM CA10 ICA_G 1.700 !
ATOM CA11 ICA_G 1.700 !
ATOM CA12 ICA_G 1.700 !
BOND S1 O1 S1 O5 S1 O9 S1 O13
BOND S2 O2 S2 O6 S2 O10 S2 O14
BOND S3 O3 S3 O7 S3 O11 S3 O15
BOND S4 O4 S4 O8 S4 O12 S4 O16
BOND S5 O17 S5 O21 S5 O25 S5 O29
BOND S6 O18 S6 O22 S6 O26 S6 O30
BOND S7 O19 S7 O23 S7 O27 S7 O31
BOND S8 O20 S8 O24 S8 O28 S8 O32
BOND S9 O33 S9 O37 S9 O41 S9 O45
BOND S10 O34 S10 O38 S10 O42 S10 O46
BOND S11 O35 S11 O39 S11 O43 S11 O47
BOND S12 O36 S12 O40 S12 O44 S12 O48
BOND O49 H5 O49 H9 O50 H6 O50 H10
BOND O51 H7 O51 H11 O52 H8 O52 H12
BOND O53 H1 O53 H3 O54 H2 O54 H4
RESI PO4H -2.200 !
GROUP !
ATOM P1 IPAP 1.000 !
ATOM O1 IOAP1 -0.800 !
ATOM O2 IOAP1 -0.800 !
ATOM O3 IOAP1 -0.800 !
ATOM O4 IOAP1 -0.800 !
BOND P1 O1 P1 O2 P1 O3 P1 O4!
RESI HA020 0.000 !
GROUP !
ATOM P1 IPAP 1.000 !
ATOM O1 IOAP1 -0.800 !
ATOM O2 IOAP1 -0.800 !
ATOM O3 IOAP1 -0.800 !
ATOM O4 IOAP1 -0.800 !
GROUP !
ATOM P2 IPAP 1.000 !
ATOM O5 IOAP1 -0.800 !
ATOM O6 IOAP1 -0.800 !
ATOM O7 IOAP1 -0.800 !
ATOM O8 IOAP1 -0.800 !
GROUP !
ATOM P3 IPAP 1.000 !
ATOM O9 IOAP1 -0.800 !
ATOM O10 IOAP1 -0.800 !
ATOM O11 IOAP1 -0.800 !
ATOM O12 IOAP1 -0.800 !
GROUP !
ATOM P4 IPAP 1.000 !
ATOM O13 IOAP1 -0.800 !
ATOM O14 IOAP1 -0.800 !
ATOM O15 IOAP1 -0.800 !
ATOM O16 IOAP1 -0.800 !
GROUP !
ATOM P5 IPAP 1.000 !
ATOM O17 IOAP1 -0.800 !
ATOM O18 IOAP1 -0.800 !
ATOM O19 IOAP1 -0.800 !
ATOM O20 IOAP1 -0.800 !
GROUP !
ATOM P6 IPAP 1.000 !
ATOM O21 IOAP1 -0.800 !
ATOM O22 IOAP1 -0.800 !
ATOM O23 IOAP1 -0.800 !
ATOM O24 IOAP1 -0.800 !
GROUP
ATOM P7 IPAP 1.000 !
ATOM O25 IOAP1 -0.800 !
ATOM O26 IOAP1 -0.800 !
ATOM O27 IOAP1 -0.800 !
ATOM O28 IOAP1 -0.800 !
GROUP !
ATOM P8 IPAP 1.000 !
ATOM O29 IOAP1 -0.800 !
ATOM O30 IOAP1 -0.800 !
ATOM O31 IOAP1 -0.800 !
ATOM O32 IOAP1 -0.800 !
GROUP !
ATOM P9 IPAP 1.000 !
ATOM O33 IOAP1 -0.800 !
ATOM O34 IOAP1 -0.800 !
ATOM O35 IOAP1 -0.800 !
ATOM O36 IOAP1 -0.800 !
GROUP !
ATOM P10 IPAP 1.000 !
ATOM O37 IOAP1 -0.800 !
ATOM O38 IOAP1 -0.800 !
ATOM O39 IOAP1 -0.800 !
ATOM O40 IOAP1 -0.800 !
GROUP !
ATOM P11 IPAP 1.000 !
ATOM O41 IOAP1 -0.800 !
ATOM O42 IOAP1 -0.800 !
ATOM O43 IOAP1 -0.800 !
ATOM O44 IOAP1 -0.800 !
GROUP !
ATOM P12 IPAP 1.000 !
ATOM O45 IOAP1 -0.800 !
ATOM O46 IOAP1 -0.800 !
ATOM O47 IOAP1 -0.800 !
ATOM O48 IOAP1 -0.800 !
GROUP !
ATOM O49 IOAP2 -1.100 !
ATOM H1 IHOP 0.200 !
GROUP
ATOM O50 IOAP2 -1.100 !
ATOM H2 IHOP 0.200 !
GROUP
ATOM O51 IOAP2 -1.100 !
ATOM H3 IHOP 0.200 !
GROUP
ATOM O52 IOAP2 -1.100 !
ATOM H4 IHOP 0.200 !
GROUP !
ATOM CA1 ICA_H 1.500 !
GROUP
ATOM CA2 ICA_H 1.500 !
GROUP
ATOM CA3 ICA_H 1.500 !
GROUP
ATOM CA4 ICA_H 1.500 !
GROUP
ATOM CA5 ICA_H 1.500 !
GROUP
ATOM CA6 ICA_H 1.500 !
GROUP
ATOM CA7 ICA_H 1.500 !
GROUP
ATOM CA8 ICA_H 1.500 !
GROUP
ATOM CA9 ICA_H 1.500 !
GROUP
ATOM CA10 ICA_H 1.500 !
GROUP
ATOM CA11 ICA_H 1.500 !
GROUP
ATOM CA12 ICA_H 1.500 !
GROUP
ATOM CA13 ICA_H 1.500 !
GROUP
ATOM CA14 ICA_H 1.500 !
GROUP
ATOM CA15 ICA_H 1.500 !
GROUP
ATOM CA16 ICA_H 1.500 !
GROUP
ATOM CA17 ICA_H 1.500 !
GROUP
ATOM CA18 ICA_H 1.500 !
GROUP
ATOM CA19 ICA_H 1.500 !
GROUP
ATOM CA20 ICA_H 1.500 !
BOND P1 O1 P1 O2 P1 O3 P1 O4 !
BOND P2 O5 P2 O6 P2 O7 P2 O8 !
BOND P3 O9 P3 O10 P3 O11 P3 O12 !
BOND P4 O13 P4 O14 P4 O15 P4 O16 !
BOND P5 O17 P5 O18 P5 O19 P5 O20 !
BOND P6 O21 P6 O22 P6 O23 P6 O24 !
BOND P7 O25 P7 O26 P7 O27 P7 O28 !
BOND P8 O29 P8 O30 P8 O31 P8 O32 !
BOND P9 O33 P9 O34 P9 O35 P9 O36 !
BOND P10 O37 P10 O38 P10 O39 P10 O40 !
BOND P11 O41 P11 O42 P11 O43 P11 O44 !
BOND P12 O45 P12 O46 P12 O47 P12 O48 !
BOND O49 H1 O50 H2 O51 H3 O52 H4 !
RESI HA010 0.000 !
GROUP !
ATOM P1 IPAP 1.000 !
ATOM O1 IOAP1 -0.800 !
ATOM O2 IOAP1 -0.800 !
ATOM O3 IOAP1 -0.800 !
ATOM O4 IOAP1 -0.800 !
GROUP !
ATOM P2 IPAP 1.000 !
ATOM O5 IOAP1 -0.800 !
ATOM O6 IOAP1 -0.800 !
ATOM O7 IOAP1 -0.800 !
ATOM O8 IOAP1 -0.800 !
GROUP !
ATOM P3 IPAP 1.000 !
ATOM O9 IOAP1 -0.800 !
ATOM O10 IOAP1 -0.800 !
ATOM O11 IOAP1 -0.800 !
ATOM O12 IOAP1 -0.800 !
GROUP !
ATOM P4 IPAP 1.000 !
ATOM O13 IOAP1 -0.800 !
ATOM O14 IOAP1 -0.800 !
ATOM O15 IOAP1 -0.800 !
ATOM O16 IOAP1 -0.800 !
GROUP !
ATOM P5 IPAP 1.000 !
ATOM O17 IOAP1 -0.800 !
ATOM O18 IOAP1 -0.800 !
ATOM O19 IOAP1 -0.800 !
ATOM O20 IOAP1 -0.800 !
GROUP !
ATOM P6 IPAP 1.000 !
ATOM O21 IOAP1 -0.800 !
ATOM O22 IOAP1 -0.800 !
ATOM O23 IOAP1 -0.800 !
ATOM O24 IOAP1 -0.800 !
GROUP
ATOM P7 IPAP 1.000 !
ATOM O25 IOAP1 -0.800 !
ATOM O26 IOAP1 -0.800 !
ATOM O27 IOAP1 -0.800 !
ATOM O28 IOAP1 -0.800 !
GROUP !
ATOM P8 IPAP 1.000 !
ATOM O29 IOAP1 -0.800 !
ATOM O30 IOAP1 -0.800 !
ATOM O31 IOAP1 -0.800 !
ATOM O32 IOAP1 -0.800 !
GROUP !
ATOM P9 IPAP 1.000 !
ATOM O33 IOAP1 -0.800 !
ATOM O34 IOAP1 -0.800 !
ATOM O35 IOAP1 -0.800 !
ATOM O36 IOAP1 -0.800 !
GROUP !
ATOM P10 IPAP 1.000 !
ATOM O37 IOAP1 -0.800 !
ATOM O38 IOAP1 -0.800 !
ATOM O39 IOAP1 -0.800 !
ATOM O40 IOAP1 -0.800 !
GROUP !
ATOM P11 IPAP 1.000 !
ATOM O41 IOAP1 -0.800 !
ATOM O42 IOAP1 -0.800 !
ATOM O43 IOAP1 -0.800 !
ATOM O44 IOAP1 -0.800 !
GROUP !
ATOM P12 IPAP 1.000 !
ATOM O45 IOAP1 -0.800 !
ATOM O46 IOAP1 -0.800 !
ATOM O47 IOAP1 -0.800 !
ATOM O48 IOAP1 -0.800 !
GROUP !
ATOM O49 IOAP2 -1.100 !
ATOM H1 IHOP 0.200 !
GROUP
ATOM O50 IOAP2 -1.100 !
ATOM H2 IHOP 0.200 !
GROUP
ATOM O51 IOAP2 -1.100 !
ATOM H3 IHOP 0.200 !
GROUP
ATOM O52 IOAP2 -1.100 !
ATOM H4 IHOP 0.200 !
GROUP !
ATOM CA1 ICA_H 1.500 !
GROUP
ATOM CA2 ICA_H 1.500 !
GROUP
ATOM CA3 ICA_H 1.500 !
GROUP
ATOM CA4 ICA_H 1.500 !
GROUP
ATOM CA5 ICA_H 1.500 !
GROUP
ATOM CA6 ICA_H 1.500 !
GROUP
ATOM CA7 ICA_H 1.500 !
GROUP
ATOM CA8 ICA_H 1.500 !
GROUP
ATOM CA9 ICA_H 1.500 !
GROUP
ATOM CA10 ICA_H 1.500 !
GROUP
ATOM CA11 ICA_H 1.500 !
GROUP
ATOM CA12 ICA_H 1.500 !
GROUP
ATOM CA13 ICA_H 1.500 !
GROUP
ATOM CA14 ICA_H 1.500 !
GROUP
ATOM CA15 ICA_H 1.500 !
GROUP
ATOM CA16 ICA_H 1.500 !
GROUP
ATOM CA17 ICA_H 1.500 !
GROUP
ATOM CA18 ICA_H 1.500 !
GROUP
ATOM CA19 ICA_H 1.500 !
GROUP
ATOM CA20 ICA_H 1.500 !
BOND P1 O1 P1 O2 P1 O3 P1 O4 !
BOND P2 O5 P2 O6 P2 O7 P2 O8 !
BOND P3 O9 P3 O10 P3 O11 P3 O12 !
BOND P4 O13 P4 O14 P4 O15 P4 O16 !
BOND P5 O17 P5 O18 P5 O19 P5 O20 !
BOND P6 O21 P6 O22 P6 O23 P6 O24 !
BOND P7 O25 P7 O26 P7 O27 P7 O28 !
BOND P8 O29 P8 O30 P8 O31 P8 O32 !
BOND P9 O33 P9 O34 P9 O35 P9 O36 !
BOND P10 O37 P10 O38 P10 O39 P10 O40 !
BOND P11 O41 P11 O42 P11 O43 P11 O44 !
BOND P12 O45 P12 O46 P12 O47 P12 O48 !
BOND O49 H1 O50 H2 O51 H3 O52 H4 !
RESI HA101 0.000 !
GROUP !
ATOM P1 IPAP 1.000 !
ATOM O1 IOAP1 -0.800 !
ATOM O2 IOAP1 -0.800 !
ATOM O3 IOAP1 -0.800 !
ATOM O4 IOAP1 -0.800 !
GROUP !
ATOM P2 IPAP 1.000 !
ATOM O5 IOAP1 -0.800 !
ATOM O6 IOAP1 -0.800 !
ATOM O7 IOAP1 -0.800 !
ATOM O8 IOAP1 -0.800 !
GROUP !
ATOM P3 IPAP 1.000 !
ATOM O9 IOAP1 -0.800 !
ATOM O10 IOAP1 -0.800 !
ATOM O11 IOAP1 -0.800 !
ATOM O12 IOAP1 -0.800 !
GROUP !
ATOM P4 IPAP 1.000 !
ATOM O13 IOAP1 -0.800 !
ATOM O14 IOAP1 -0.800 !
ATOM O15 IOAP1 -0.800 !
ATOM O16 IOAP1 -0.800 !
GROUP !
ATOM P5 IPAP 1.000 !
ATOM O17 IOAP1 -0.800 !
ATOM O18 IOAP1 -0.800 !
ATOM O19 IOAP1 -0.800 !
ATOM O20 IOAP1 -0.800 !
GROUP !
ATOM P6 IPAP 1.000 !
ATOM O21 IOAP1 -0.800 !
ATOM O22 IOAP1 -0.800 !
ATOM O23 IOAP1 -0.800 !
ATOM O24 IOAP1 -0.800 !
ATOM P7 IPAP 1.000 !
ATOM O25 IOAP1 -0.800 !
ATOM O26 IOAP1 -0.800 !
ATOM O27 IOAP1 -0.800 !
ATOM O28 IOAP1 -0.800 !
GROUP !
ATOM P8 IPAP 1.000 !
ATOM O29 IOAP1 -0.800 !
ATOM O30 IOAP1 -0.800 !
ATOM O31 IOAP1 -0.800 !
ATOM O32 IOAP1 -0.800 !
GROUP !
ATOM P9 IPAP 1.000 !
ATOM O33 IOAP1 -0.800 !
ATOM O34 IOAP1 -0.800 !
ATOM O35 IOAP1 -0.800 !
ATOM O36 IOAP1 -0.800 !
GROUP !
ATOM P10 IPAP 1.000 !
ATOM O37 IOAP1 -0.800 !
ATOM O38 IOAP1 -0.800 !
ATOM O39 IOAP1 -0.800 !
ATOM O40 IOAP1 -0.800 !
GROUP !
ATOM P11 IPAP 1.000 !
ATOM O41 IOAP1 -0.800 !
ATOM O42 IOAP1 -0.800 !
ATOM O43 IOAP1 -0.800 !
ATOM O44 IOAP1 -0.800 !
GROUP !
ATOM P12 IPAP 1.000 !
ATOM O45 IOAP1 -0.800 !
ATOM O46 IOAP1 -0.800 !
ATOM O47 IOAP1 -0.800 !
ATOM O48 IOAP1 -0.800 !
GROUP !
ATOM O49 IOAP2 -1.100 !
ATOM H1 IHOP 0.200 !
ATOM O50 IOAP2 -1.100 !
ATOM H2 IHOP 0.200 !
ATOM O51 IOAP2 -1.100 !
ATOM H3 IHOP 0.200 !
ATOM O52 IOAP2 -1.100 !
ATOM H4 IHOP 0.200 !
GROUP !
ATOM CA1 ICA_H 1.500 !
GROUP
ATOM CA2 ICA_H 1.500 !
GROUP
ATOM CA3 ICA_H 1.500 !
GROUP
ATOM CA4 ICA_H 1.500 !
GROUP
ATOM CA5 ICA_H 1.500 !
GROUP
ATOM CA6 ICA_H 1.500 !
GROUP
ATOM CA7 ICA_H 1.500 !
GROUP
ATOM CA8 ICA_H 1.500 !
GROUP
ATOM CA9 ICA_H 1.500 !
GROUP
ATOM CA10 ICA_H 1.500 !
GROUP
ATOM CA11 ICA_H 1.500 !
GROUP
ATOM CA12 ICA_H 1.500 !
GROUP
ATOM CA13 ICA_H 1.500 !
GROUP
ATOM CA14 ICA_H 1.500 !
GROUP
ATOM CA15 ICA_H 1.500 !
GROUP
ATOM CA16 ICA_H 1.500 !
GROUP
ATOM CA17 ICA_H 1.500 !
GROUP
ATOM CA18 ICA_H 1.500 !
GROUP
ATOM CA19 ICA_H 1.500 !
GROUP
ATOM CA20 ICA_H 1.500 !
BOND P1 O1 P1 O2 P1 O3 P1 O4 !
BOND P2 O5 P2 O6 P2 O7 P2 O8 !
BOND P3 O9 P3 O10 P3 O11 P3 O12 !
BOND P4 O13 P4 O14 P4 O15 P4 O16 !
BOND P5 O17 P5 O18 P5 O19 P5 O20 !
BOND P6 O21 P6 O22 P6 O23 P6 O24 !
BOND P7 O25 P7 O26 P7 O27 P7 O28 !
BOND P8 O29 P8 O30 P8 O31 P8 O32 !
BOND P9 O33 P9 O34 P9 O35 P9 O36 !
BOND P10 O37 P10 O38 P10 O39 P10 O40 !
BOND P11 O41 P11 O42 P11 O43 P11 O44 !
BOND P12 O45 P12 O46 P12 O47 P12 O48 !
BOND O49 H1 O50 H2 O51 H3 O52 H4 !
RESI HA001 0.000 !
GROUP !
ATOM P1 IPAP 1.000 !
ATOM O1 IOAP1 -0.800 !
ATOM O2 IOAP1 -0.800 !
ATOM O3 IOAP1 -0.800 !
ATOM O4 IOAP1 -0.800 !
GROUP !
ATOM P2 IPAP 1.000 !
ATOM O5 IOAP1 -0.800 !
ATOM O6 IOAP1 -0.800 !
ATOM O7 IOAP1 -0.800 !
ATOM O8 IOAP1 -0.800 !
GROUP !
ATOM P3 IPAP 1.000 !
ATOM O9 IOAP1 -0.800 !
ATOM O10 IOAP1 -0.800 !
ATOM O11 IOAP1 -0.800 !
ATOM O12 IOAP1 -0.800 !
GROUP !
ATOM P4 IPAP 1.000 !
ATOM O13 IOAP1 -0.800 !
ATOM O14 IOAP1 -0.800 !
ATOM O15 IOAP1 -0.800 !
ATOM O16 IOAP1 -0.800 !
GROUP !
ATOM P5 IPAP 1.000 !
ATOM O17 IOAP1 -0.800 !
ATOM O18 IOAP1 -0.800 !
ATOM O19 IOAP1 -0.800 !
ATOM O20 IOAP1 -0.800 !
GROUP !
ATOM P6 IPAP 1.000 !
ATOM O21 IOAP1 -0.800 !
ATOM O22 IOAP1 -0.800 !
ATOM O23 IOAP1 -0.800 !
ATOM O24 IOAP1 -0.800 !
GROUP
ATOM P7 IPAP 1.000 !
ATOM O25 IOAP1 -0.800 !
ATOM O26 IOAP1 -0.800 !
ATOM O27 IOAP1 -0.800 !
ATOM O28 IOAP1 -0.800 !
GROUP !
ATOM P8 IPAP 1.000 !
ATOM O29 IOAP1 -0.800 !
ATOM O30 IOAP1 -0.800 !
ATOM O31 IOAP1 -0.800 !
ATOM O32 IOAP1 -0.800 !
GROUP !
ATOM P9 IPAP 1.000 !
ATOM O33 IOAP1 -0.800 !
ATOM O34 IOAP1 -0.800 !
ATOM O35 IOAP1 -0.800 !
ATOM O36 IOAP1 -0.800 !
GROUP !
ATOM P10 IPAP 1.000 !
ATOM O37 IOAP1 -0.800 !
ATOM O38 IOAP1 -0.800 !
ATOM O39 IOAP1 -0.800 !
ATOM O40 IOAP1 -0.800 !
GROUP !
ATOM P11 IPAP 1.000 !
ATOM O41 IOAP1 -0.800 !
ATOM O42 IOAP1 -0.800 !
ATOM O43 IOAP1 -0.800 !
ATOM O44 IOAP1 -0.800 !
GROUP !
ATOM P12 IPAP 1.000 !
ATOM O45 IOAP1 -0.800 !
ATOM O46 IOAP1 -0.800 !
ATOM O47 IOAP1 -0.800 !
ATOM O48 IOAP1 -0.800 !
GROUP !
ATOM O49 IOAP2 -1.100 !
ATOM H1 IHOP 0.200 !
GROUP !
ATOM O50 IOAP2 -1.100 !
ATOM H2 IHOP 0.200 !
GROUP !
ATOM O51 IOAP2 -1.100 !
ATOM H3 IHOP 0.200 !
GROUP !
ATOM O52 IOAP2 -1.100 !
ATOM H4 IHOP 0.200 !
GROUP !
ATOM CA1 ICA_H 1.500 !
GROUP !
ATOM CA2 ICA_H 1.500 !
GROUP !
ATOM CA3 ICA_H 1.500 !
GROUP !
ATOM CA4 ICA_H 1.500 !
GROUP !
ATOM CA5 ICA_H 1.500 !
GROUP !
ATOM CA6 ICA_H 1.500 !
GROUP !
ATOM CA7 ICA_H 1.500 !
GROUP !
ATOM CA8 ICA_H 1.500 !
GROUP !
ATOM CA9 ICA_H 1.500 !
GROUP !
ATOM CA10 ICA_H 1.500 !
GROUP !
ATOM CA11 ICA_H 1.500 !
GROUP !
ATOM CA12 ICA_H 1.500 !
GROUP !
ATOM CA13 ICA_H 1.500 !
GROUP !
ATOM CA14 ICA_H 1.500 !
GROUP !
ATOM CA15 ICA_H 1.500 !
GROUP !
ATOM CA16 ICA_H 1.500 !
GROUP !
ATOM CA17 ICA_H 1.500 !
GROUP !
ATOM CA18 ICA_H 1.500 !
GROUP !
ATOM CA19 ICA_H 1.500 !
GROUP !
ATOM CA20 ICA_H 1.500 !
BOND P1 O1 P1 O2 P1 O3 P1 O4 !
BOND P2 O5 P2 O6 P2 O7 P2 O8 !
BOND P3 O9 P3 O10 P3 O11 P3 O12 !
BOND P4 O13 P4 O14 P4 O15 P4 O16 !
BOND P5 O17 P5 O18 P5 O19 P5 O20 !
BOND P6 O21 P6 O22 P6 O23 P6 O24 !
BOND P7 O25 P7 O26 P7 O27 P7 O28 !
BOND P8 O29 P8 O30 P8 O31 P8 O32 !
BOND P9 O33 P9 O34 P9 O35 P9 O36 !
BOND P10 O37 P10 O38 P10 O39 P10 O40 !
BOND P11 O41 P11 O42 P11 O43 P11 O44 !
BOND P12 O45 P12 O46 P12 O47 P12 O48 !
BOND O49 H1 O50 H2 O51 H3 O52 H4 !
!
!IC I J K L R(I(J/K))T(I(JK/KJ)) PHI T(JKL) R(KL)
IC O2 O1 *P1 O3 1.5369 107.49 121.88 111.44 1.5340
IC O2 O1 *P1 O4 1.5369 107.49 -115.57 107.73 1.5297
IC O6 O5 *P2 O7 1.5297 111.44 119.81 111.04 1.5369
IC O6 O5 *P2 O8 1.5297 111.44 -120.39 111.44 1.5297
IC O10 O9 *P3 O11 1.5340 111.04 -122.13 107.49 1.5297
IC O10 O9 *P3 O12 1.5340 111.04 122.13 107.49 1.5297
IC O14 O13 *P4 O15 1.5340 111.04 122.13 107.49 1.5297
IC O14 O13 *P4 O16 1.5340 111.04 -122.13 107.49 1.5297
IC O18 O17 *P5 O19 1.5369 107.49 121.88 111.44 1.5340
IC O18 O17 *P5 O20 1.5369 107.49 -115.57 107.73 1.5297
IC O22 O21 *P6 O23 1.5297 111.44 -119.81 111.04 1.5369
IC O22 O21 *P6 O24 1.5297 111.44 120.39 111.44 1.5297
IC O26 O25 *P7 O27 1.5369 107.49 121.88 111.44 1.5340
IC O26 O25 *P7 O28 1.5369 107.49 -115.57 107.73 1.5297
IC O30 O29 *P8 O31 1.5297 111.44 119.81 111.04 1.5369
IC O30 O29 *P8 O32 1.5297 111.44 -120.39 111.44 1.5297
IC O34 O33 *P9 O35 1.5297 107.49 -122.13 111.04 1.5340
IC O34 O33 *P9 O36 1.5297 107.49 115.73 107.49 1.5297
IC O38 O37 *P10 O39 1.5340 111.04 122.13 107.49 1.5297
IC O38 O37 *P10 O40 1.5340 111.04 -122.13 107.49 1.5297
IC O42 O41 *P11 O43 1.5340 111.04 122.13 107.49 1.5297
IC O42 O41 *P11 O44 1.5340 111.04 -122.13 107.49 1.5297
IC O46 O45 *P12 O47 1.5297 111.44 119.81 111.04 1.5369
IC O46 O45 *P12 O48 1.5297 111.44 -120.39 111.44 1.5297
RESI GI001 0.000 !
GROUP
ATOM C1 CG2R61 0.00
ATOM C2 CG2R61 0.00
ATOM C3 CG2R61 0.00
ATOM C4 CG2R61 0.00
ATOM C5 CG2R61 0.00
ATOM C6 CG2R61 0.00
ATOM C7 CG2R61 0.00
ATOM C8 CG2R61 0.00
ATOM C9 CG2R61 0.00
ATOM C10 CG2R61 0.00
ATOM C11 CG2R61 0.00
ATOM C12 CG2R61 0.00
ATOM C13 CG2R61 0.00
ATOM C14 CG2R61 0.00
ATOM C15 CG2R61 0.00
ATOM C16 CG2R61 0.00
BOND C1 C2 C2 C3 C3 C4 C3 C5
BOND C5 C6 C5 C7 C7 C8
BOND C9 C10 C10 C11 C10 C15 C15 C16
BOND C15 C14 C14 C13 C11 C12 C12 C13
RESI GP001 0.000 !
GROUP
ATOM C1 CG2R61 0.00
ATOM C2 CG2R61 0.00
ATOM C3 CG2R61 0.00
ATOM C4 CG2R61 0.00
ATOM C5 CG2R61 0.00
ATOM C6 CG2R61 0.00
ATOM C7 CG2R61 0.00
ATOM C8 CG2R61 0.00
BOND C1 C2 C2 C3 C3 C4 C4 C5
BOND C5 C6 C6 C7 C7 C2 C7 C8
RESI PEOX 0.000 !
GROUP !
ATOM C1 ICPEO 0.094 !
ATOM O1 IOPEO -0.400 !
ATOM C2 ICPEO 0.094 !
ATOM C3 ICPEO 0.094 !
ATOM O2 IOPEO -0.400 !
ATOM C4 ICPEO 0.094 !
ATOM C5 ICPEO 0.094 !
ATOM O3 IOPEO -0.400 !
ATOM C6 ICPEO 0.094 !
ATOM C7 ICPEO 0.094 !
ATOM O4 IOPEO -0.400 !
ATOM C8 ICPEO 0.094 !
ATOM C9 ICPEO 0.094 !
ATOM O5 IOPEO -0.400 !
ATOM C10 ICPEO 0.094 !
ATOM C11 ICPEO 0.094 !
ATOM O6 IOPEO -0.400 !
ATOM C12 ICPEO 0.094 !
ATOM C13 ICPEO 0.094 !
ATOM O7 IOPEO -0.400 !
ATOM C14 ICPEO 0.094 !
ATOM H1 IHPEO 0.053 !
ATOM H2 IHPEO 0.053 !
ATOM H3 IHPEO 0.053 !
ATOM H4 IHPEO 0.053 !
ATOM H5 IHPEO 0.053 !
ATOM H6 IHPEO 0.053 !
ATOM H7 IHPEO 0.053 !
ATOM H8 IHPEO 0.053 !
ATOM H9 IHPEO 0.053 !
ATOM H10 IHPEO 0.053 !
ATOM H11 IHPEO 0.053 !
ATOM H12 IHPEO 0.053 !
ATOM H13 IHPEO 0.053 !
ATOM H14 IHPEO 0.053 !
ATOM H15 IHPEO 0.053 !
ATOM H16 IHPEO 0.053 !
ATOM H17 IHPEO 0.053 !
ATOM H18 IHPEO 0.053 !
ATOM H19 IHPEO 0.053 !
ATOM H20 IHPEO 0.053 !
ATOM H21 IHPEO 0.053 !
ATOM H22 IHPEO 0.053 !
ATOM H23 IHPEO 0.053 !
ATOM H24 IHPEO 0.053 !
ATOM H25 IHPEO 0.053 !
ATOM H26 IHPEO 0.053 !
ATOM H27 IHPEO 0.053 !
ATOM H28 IHPEO 0.053 !
GROUP !
ATOM C15 ICPEO 0.094 !
ATOM O8 IOPEO -0.400 !
ATOM C16 ICPEO 0.094 !
ATOM C17 ICPEO 0.094 !
ATOM O9 IOPEO -0.400 !
ATOM C18 ICPEO 0.094 !
ATOM C19 ICPEO 0.094 !
ATOM O10 IOPEO -0.400 !
ATOM C20 ICPEO 0.094 !
ATOM C21 ICPEO 0.094 !
ATOM O11 IOPEO -0.400 !
ATOM C22 ICPEO 0.094 !
ATOM C23 ICPEO 0.094 !
ATOM O12 IOPEO -0.400 !
ATOM C24 ICPEO 0.094 !
ATOM C25 ICPEO 0.094 !
ATOM O13 IOPEO -0.400 !
ATOM C26 ICPEO 0.094 !
ATOM C27 ICPEO 0.094 !
ATOM O14 IOPEO -0.400 !
ATOM C28 ICPEO 0.094 !
ATOM H29 IHPEO 0.053 !
ATOM H30 IHPEO 0.053 !
ATOM H31 IHPEO 0.053 !
ATOM H32 IHPEO 0.053 !
ATOM H33 IHPEO 0.053 !
ATOM H34 IHPEO 0.053 !
ATOM H35 IHPEO 0.053 !
ATOM H36 IHPEO 0.053 !
ATOM H37 IHPEO 0.053 !
ATOM H38 IHPEO 0.053 !
ATOM H39 IHPEO 0.053 !
ATOM H40 IHPEO 0.053 !
ATOM H41 IHPEO 0.053 !
ATOM H42 IHPEO 0.053 !
ATOM H43 IHPEO 0.053 !
ATOM H44 IHPEO 0.053 !
ATOM H45 IHPEO 0.053 !
ATOM H46 IHPEO 0.053 !
ATOM H47 IHPEO 0.053 !
ATOM H48 IHPEO 0.053 !
ATOM H49 IHPEO 0.053 !
ATOM H50 IHPEO 0.053 !
ATOM H51 IHPEO 0.053 !
ATOM H52 IHPEO 0.053 !
ATOM H53 IHPEO 0.053 !
ATOM H54 IHPEO 0.053 !
ATOM H55 IHPEO 0.053 !
ATOM H56 IHPEO 0.053 !
GROUP !
ATOM C29 ICPEO 0.094 !
ATOM O15 IOPEO -0.400 !
ATOM C30 ICPEO 0.094 !
ATOM C31 ICPEO 0.094 !
ATOM O16 IOPEO -0.400 !
ATOM C32 ICPEO 0.094 !
ATOM C33 ICPEO 0.094 !
ATOM O17 IOPEO -0.400 !
ATOM C34 ICPEO 0.094 !
ATOM C35 ICPEO 0.094 !
ATOM O18 IOPEO -0.400 !
ATOM C36 ICPEO 0.094 !
ATOM C37 ICPEO 0.094 !
ATOM O19 IOPEO -0.400 !
ATOM C38 ICPEO 0.094 !
ATOM C39 ICPEO 0.094 !
ATOM O20 IOPEO -0.400 !
ATOM C40 ICPEO 0.094 !
ATOM C41 ICPEO 0.094 !
ATOM O21 IOPEO -0.400 !
ATOM C42 ICPEO 0.094 !
ATOM H57 IHPEO 0.053 !
ATOM H58 IHPEO 0.053 !
ATOM H59 IHPEO 0.053 !
ATOM H60 IHPEO 0.053 !
ATOM H61 IHPEO 0.053 !
ATOM H62 IHPEO 0.053 !
ATOM H63 IHPEO 0.053 !
ATOM H64 IHPEO 0.053 !
ATOM H65 IHPEO 0.053 !
ATOM H66 IHPEO 0.053 !
ATOM H67 IHPEO 0.053 !
ATOM H68 IHPEO 0.053 !
ATOM H69 IHPEO 0.053 !
ATOM H70 IHPEO 0.053 !
ATOM H71 IHPEO 0.053 !
ATOM H72 IHPEO 0.053 !
ATOM H73 IHPEO 0.053 !
ATOM H74 IHPEO 0.053 !
ATOM H75 IHPEO 0.053 !
ATOM H76 IHPEO 0.053 !
ATOM H77 IHPEO 0.053 !
ATOM H78 IHPEO 0.053 !
ATOM H79 IHPEO 0.053 !
ATOM H80 IHPEO 0.053 !
ATOM H81 IHPEO 0.053 !
ATOM H82 IHPEO 0.053 !
ATOM H83 IHPEO 0.053 !
ATOM H84 IHPEO 0.053 !
group !
ATOM C43 ICPEO 0.094 !
ATOM O22 IOPEO -0.400 !
ATOM C44 ICPEO 0.094 !
ATOM C45 ICPEO 0.094 !
ATOM O23 IOPEO -0.400 !
ATOM C46 ICPEO 0.094 !
ATOM C47 ICPEO 0.094 !
ATOM O24 IOPEO -0.400 !
ATOM C48 ICPEO 0.094 !
ATOM C49 ICPEO 0.094 !
ATOM O25 IOPEO -0.400 !
ATOM C50 ICPEO 0.094 !
ATOM C51 ICPEO 0.094 !
ATOM O26 IOPEO -0.400 !
ATOM C52 ICPEO 0.094 !
ATOM C53 ICPEO 0.094 !
ATOM O27 IOPEO -0.400 !
ATOM C54 ICPEO 0.094 !
ATOM C55 ICPEO 0.094 !
ATOM O28 IOPEO -0.400 !
ATOM C56 ICPEO 0.094 !
ATOM H85 IHPEO 0.053 !
ATOM H86 IHPEO 0.053 !
ATOM H87 IHPEO 0.053 !
ATOM H88 IHPEO 0.053 !
ATOM H89 IHPEO 0.053 !
ATOM H90 IHPEO 0.053 !
ATOM H91 IHPEO 0.053 !
ATOM H92 IHPEO 0.053 !
ATOM H93 IHPEO 0.053 !
ATOM H94 IHPEO 0.053 !
ATOM H95 IHPEO 0.053 !
ATOM H96 IHPEO 0.053 !
ATOM H97 IHPEO 0.053 !
ATOM H98 IHPEO 0.053 !
ATOM H99 IHPEO 0.053 !
ATOM H100 IHPEO 0.053 !
ATOM H101 IHPEO 0.053 !
ATOM H102 IHPEO 0.053 !
ATOM H103 IHPEO 0.053 !
ATOM H104 IHPEO 0.053 !
ATOM H105 IHPEO 0.053 !
ATOM H106 IHPEO 0.053 !
ATOM H107 IHPEO 0.053 !
ATOM H108 IHPEO 0.053 !
ATOM H109 IHPEO 0.053 !
ATOM H110 IHPEO 0.053 !
ATOM H111 IHPEO 0.053 !
ATOM H112 IHPEO 0.053 !
BOND C1 O1 O1 C2 C2 C3 C3 O2 ! group_1
BOND O2 C4 C4 C5 C5 O3 O3 C6 !
BOND C6 C7 C7 O4 O4 C8 C8 C9 !
BOND C9 O5 O5 C10 C10 C11 C11 O6 !
BOND O6 C12 C12 C13 C13 O7 O7 C14 !
BOND C1 H1 C1 H2 C2 H3 C2 H4 !
BOND C3 H5 C3 H6 C4 H7 C4 H8 !
BOND C5 H9 C5 H10 C6 H11 C6 H12 !
BOND C7 H13 C7 H14 C8 H15 C8 H16 !
BOND C9 H17 C9 H18 C10 H19 C10 H20 !
BOND C11 H21 C11 H22 C12 H23 C12 H24 !
BOND C13 H25 C13 H26 C14 H27 C14 H28 !
BOND C15 O8 O8 C16 C16 C17 C17 O9 ! group_2
BOND O9 C18 C18 C19 C19 O10 O10 C20 !
BOND C20 C21 C21 O11 O11 C22 C22 C23 !
BOND C23 O12 O12 C24 C24 C25 C25 O13 !
BOND O13 C26 C26 C27 C27 O14 O14 C28 !
BOND C15 H29 C15 H30 C16 H31 C16 H32 !
BOND C17 H33 C17 H34 C18 H35 C18 H36 !
BOND C19 H37 C19 H38 C20 H39 C20 H40 !
BOND C21 H41 C21 H42 C22 H43 C22 H44 !
BOND C23 H45 C23 H46 C24 H47 C24 H48 !
BOND C25 H49 C25 H50 C26 H51 C26 H52 !
BOND C27 H53 C27 H54 C28 H55 C28 H56 !
BOND C29 O15 O15 C30 C30 C31 C31 O16 ! GROUP_3
BOND O16 C32 C32 C33 C33 O17 O17 C34 !
BOND C34 C35 C35 O18 O18 C36 C36 C37 !
BOND C37 O19 O19 C38 C38 C39 C39 O20 !
BOND O20 C40 C40 C41 C41 O21 O21 C42 !
BOND C29 H57 C29 H58 C30 H59 C30 H60 !
BOND C31 H61 C31 H62 C32 H63 C32 H64 !
BOND C33 H65 C33 H66 C34 H67 C34 H68 !
BOND C35 H69 C35 H70 C36 H71 C36 H72 !
BOND C37 H73 C37 H74 C38 H75 C38 H76 !
BOND C39 H77 C39 H78 C40 H79 C40 H80 !
BOND C41 H81 C41 H82 C42 H83 C42 H84 !
BOND C43 O22 O22 C44 C44 C45 C45 O23 ! GROUP_4
BOND O23 C46 C46 C47 C47 O24 O24 C48 !
BOND C48 C49 C49 O25 O25 C50 C50 C51 !
BOND C51 O26 O26 C52 C52 C53 C53 O27 !
BOND O27 C54 C54 C55 C55 O28 O28 C56 !
BOND C43 H85 C43 H86 C44 H87 C44 H88 !
BOND C45 H89 C45 H90 C46 H91 C46 H92 !
BOND C47 H93 C47 H94 C48 H95 C48 H96 !
BOND C49 H97 C49 H98 C50 H99 C50 H100 !
BOND C51 H101 C51 H102 C52 H103 C52 H104 !
BOND C53 H105 C53 H106 C54 H107 C54 H108 !
BOND C55 H109 C55 H110 C56 H111 C56 H112 !
!
!IC I J K L R(I(J/K))T(I(JK/KJ)) PHI T(JKL) R(KL)
IC H1 O1 *C1 H2 1.0830 109.15 -118.90 108.70 1.0840
IC H1 C1 O1 C2 1.0830 109.15 57.01 112.19 1.4309
IC C1 O1 C2 C3 1.4340 112.19 178.37 110.28 1.5414
IC C3 O1 *C2 H3 1.5414 110.28 120.90 109.70 1.0912
IC C3 O1 *C2 H4 1.5414 110.28 -119.81 108.76 1.0895
IC O1 C2 C3 O2 1.4309 110.28 79.48 110.07 1.4236
IC O2 C2 *C3 H5 1.4236 110.07 120.05 109.74 1.0866
IC O2 C2 *C3 H6 1.4236 110.07 -119.76 108.66 1.0921
IC C2 C3 O2 C4 1.5414 110.07 -169.31 112.74 1.4314
IC C3 O2 C4 C5 1.4236 112.74 -177.92 110.44 1.5338
IC C5 O2 *C4 H7 1.5338 110.44 120.42 109.05 1.0965
IC C5 O2 *C4 H8 1.5338 110.44 -120.82 108.35 1.0999
IC O2 C4 C5 O3 1.4314 110.44 60.02 109.68 1.4193
IC O3 C4 *C5 H9 1.4193 109.68 -120.17 109.28 1.0856
IC O3 C4 *C5 H10 1.4193 109.68 120.12 109.33 1.0971
IC C4 C5 O3 C6 1.5338 109.68 179.69 111.87 1.4417
IC C5 O3 C6 C7 1.4193 111.87 -173.97 110.33 1.5320
IC C7 O3 *C6 H11 1.5320 110.33 -119.82 108.46 1.0941
IC C7 O3 *C6 H12 1.5320 110.33 121.26 109.00 1.0845
IC O3 C6 C7 O4 1.4417 110.33 92.62 109.67 1.4360
IC O4 C6 *C7 H13 1.4360 109.67 -119.97 109.68 1.0868
IC O4 C6 *C7 H14 1.4360 109.67 119.47 109.53 1.0826
IC C6 C7 O4 C8 1.5320 109.67 -165.84 112.09 1.4290
IC C7 O4 C8 C9 1.4360 112.09 179.98 110.27 1.5419
IC C9 O4 *C8 H15 1.5419 110.27 -120.22 109.95 1.0854
IC C9 O4 *C8 H16 1.5419 110.27 120.25 109.01 1.0903
IC O4 C8 C9 O5 1.4290 110.27 48.37 109.51 1.4239
IC O5 C8 *C9 H17 1.4239 109.51 120.01 109.52 1.0888
IC O5 C8 *C9 H18 1.4239 109.51 -119.55 109.42 1.0865
IC C8 C9 O5 C10 1.5419 109.51 -177.37 112.06 1.4321
IC C9 O5 C10 C11 1.4239 112.06 -154.97 110.67 1.5426
IC C11 O5 *C10 H19 1.5426 110.67 119.53 109.50 1.0955
IC C11 O5 *C10 H20 1.5426 110.67 -120.40 109.53 1.0868
IC O5 C10 C11 O6 1.4321 110.67 73.82 110.14 1.4249
IC O6 C10 *C11 H21 1.4249 110.14 120.59 109.45 1.0921
IC O6 C10 *C11 H22 1.4249 110.14 -119.74 109.15 1.0887
IC C10 C11 O6 C12 1.5426 110.14 174.43 111.91 1.4291
IC C11 O6 C12 C13 1.4249 111.91 -176.87 110.25 1.5470
IC C13 O6 *C12 H23 1.5470 110.25 120.13 109.07 1.0816
IC C13 O6 *C12 H24 1.5470 110.25 -120.21 109.51 1.0823
IC O6 C12 C13 O7 1.4291 110.25 67.41 109.56 1.4288
IC O7 C12 *C13 H25 1.4288 109.56 -119.30 108.45 1.0962
IC O7 C12 *C13 H26 1.4288 109.56 120.89 109.68 1.0811
IC C12 C13 O7 C14 1.5470 109.56 -171.29 111.81 1.4360
IC C13 O7 C14 H27 1.4288 111.81 74.30 108.77 1.0895
IC H27 O7 *C14 H28 1.0895 108.77 -119.68 109.59 1.0894
IC H29 O8 *C15 H30 1.0830 109.15 118.92 108.71 1.0839
IC H29 C15 O8 C16 1.0830 109.15 -57.01 112.19 1.4309
IC C15 O8 C16 C17 1.4340 112.19 -178.37 110.28 1.5414
IC C17 O8 *C16 H31 1.5414 110.28 119.81 108.76 1.0895
IC C17 O8 *C16 H32 1.5414 110.28 -120.90 109.70 1.0912
IC O8 C16 C17 O9 1.4309 110.28 -79.48 110.07 1.4236
IC O9 C16 *C17 H33 1.4236 110.07 -120.05 109.74 1.0866
IC O9 C16 *C17 H34 1.4236 110.07 119.76 108.66 1.0921
IC C16 C17 O9 C18 1.5414 110.07 169.31 112.74 1.4314
IC C17 O9 C18 C19 1.4236 112.74 177.92 110.44 1.5338
IC C19 O9 *C18 H35 1.5338 110.44 120.82 108.35 1.0999
IC C19 O9 *C18 H36 1.5338 110.44 -120.42 109.05 1.0965
IC O9 C18 C19 O10 1.4314 110.44 -60.02 109.68 1.4193
IC O10 C18 *C19 H37 1.4193 109.68 120.17 109.28 1.0856
IC O10 C18 *C19 H38 1.4193 109.68 -120.12 109.33 1.0971
IC C18 C19 O10 C20 1.5338 109.68 -179.69 111.87 1.4417
IC C19 O10 C20 C21 1.4193 111.87 173.99 110.32 1.5317
IC C21 O10 *C20 H39 1.5317 110.32 119.81 108.46 1.0941
IC C21 O10 *C20 H40 1.5317 110.32 -121.27 109.00 1.0845
IC O10 C20 C21 O11 1.4417 110.32 -92.64 109.66 1.4364
IC O11 C20 *C21 H41 1.4364 109.66 119.98 109.72 1.0863
IC O11 C20 *C21 H42 1.4364 109.66 -119.41 109.54 1.0828
IC C20 C21 O11 C22 1.5317 109.66 165.86 112.09 1.4290
IC C21 O11 C22 C23 1.4364 112.09 -179.97 110.27 1.5419
IC C23 O11 *C22 H43 1.5419 110.27 120.22 109.95 1.0854
IC C23 O11 *C22 H44 1.5419 110.27 -120.25 109.01 1.0903
IC O11 C22 C23 O12 1.4290 110.27 -48.37 109.51 1.4239
IC O12 C22 *C23 H45 1.4239 109.51 -120.01 109.52 1.0888
IC O12 C22 *C23 H46 1.4239 109.51 119.55 109.42 1.0865
IC C22 C23 O12 C24 1.5419 109.51 177.37 112.06 1.4321
IC C23 O12 C24 C25 1.4239 112.06 154.97 110.67 1.5426
IC C25 O12 *C24 H47 1.5426 110.67 -119.53 109.50 1.0955
IC C25 O12 *C24 H48 1.5426 110.67 120.40 109.53 1.0868
IC O12 C24 C25 O13 1.4321 110.67 -73.82 110.14 1.4249
IC O13 C24 *C25 H49 1.4249 110.14 119.74 109.15 1.0887
IC O13 C24 *C25 H50 1.4249 110.14 -120.59 109.45 1.0921
IC C24 C25 O13 C26 1.5426 110.14 -174.43 111.91 1.4291
IC C25 O13 C26 C27 1.4249 111.91 176.87 110.25 1.5470
IC C27 O13 *C26 H51 1.5470 110.25 120.21 109.51 1.0823
IC C27 O13 *C26 H52 1.5470 110.25 -120.13 109.07 1.0816
IC O13 C26 C27 O14 1.4291 110.25 -67.41 109.56 1.4288
IC O14 C26 *C27 H53 1.4288 109.56 119.30 108.45 1.0962
IC O14 C26 *C27 H54 1.4288 109.56 -120.89 109.68 1.0811
IC C26 C27 O14 C28 1.5470 109.56 171.29 111.81 1.4360
IC C27 O14 C28 H55 1.4288 111.81 -74.30 108.77 1.0895
IC H55 O14 *C28 H56 1.0895 108.77 119.68 109.59 1.0894
IC H57 O15 *C29 H58 1.0895 108.77 -119.68 109.59 1.0894
IC H57 C29 O15 C30 1.0895 108.77 74.30 111.81 1.4288
IC C29 O15 C30 C31 1.4360 111.81 -171.29 109.56 1.5470
IC C31 O15 *C30 H59 1.5470 109.56 118.74 109.36 1.0962
IC C31 O15 *C30 H60 1.5470 109.56 -120.67 110.04 1.0811
IC O15 C30 C31 O16 1.4288 109.56 67.41 110.25 1.4291
IC O16 C30 *C31 H61 1.4291 110.25 120.37 109.24 1.0823
IC O16 C30 *C31 H62 1.4291 110.25 -119.93 109.39 1.0816
IC C30 C31 O16 C32 1.5470 110.25 -176.87 111.91 1.4249
IC C31 O16 C32 C33 1.4291 111.91 174.43 110.14 1.5426
IC C33 O16 *C32 H63 1.5426 110.14 119.78 109.09 1.0887
IC C33 O16 *C32 H64 1.5426 110.14 -120.48 109.62 1.0921
IC O16 C32 C33 O17 1.4249 110.14 73.82 110.67 1.4321
IC O17 C32 *C33 H65 1.4321 110.67 120.62 109.16 1.0868
IC O17 C32 *C33 H66 1.4321 110.67 -120.15 108.47 1.0955
IC C32 C33 O17 C34 1.5426 110.67 -154.97 112.06 1.4239
IC C33 O17 C34 C35 1.4321 112.06 -177.37 109.51 1.5419
IC C35 O17 *C34 H67 1.5419 109.51 119.74 109.11 1.0865
IC C35 O17 *C34 H68 1.5419 109.51 -120.06 109.43 1.0888
IC O17 C34 C35 O18 1.4239 109.51 48.37 110.27 1.4290
IC O18 C34 *C35 H69 1.4290 110.27 120.79 109.01 1.0854
IC O18 C34 *C35 H70 1.4290 110.27 -119.95 109.51 1.0903
IC C34 C35 O18 C36 1.5419 110.27 179.97 112.09 1.4364
IC C35 O18 C36 C37 1.4290 112.09 -165.86 109.66 1.5317
IC C37 O18 *C36 H71 1.5317 109.66 120.27 109.24 1.0863
IC C37 O18 *C36 H72 1.5317 109.66 -119.82 108.86 1.0828
IC O18 C36 C37 O19 1.4364 109.66 92.64 110.32 1.4417
IC O19 C36 *C37 H73 1.4417 110.32 119.23 109.40 1.0941
IC O19 C36 *C37 H74 1.4417 110.32 -120.48 110.32 1.0845
IC C36 C37 O19 C38 1.5317 110.32 -173.99 111.87 1.4193
IC C37 O19 C38 C39 1.4417 111.87 179.69 109.68 1.5338
IC C39 O19 *C38 H75 1.5338 109.68 119.97 109.60 1.0856
IC C39 O19 *C38 H76 1.5338 109.68 -120.00 109.54 1.0971
IC O19 C38 C39 O20 1.4193 109.68 60.02 110.44 1.4314
IC O20 C38 *C39 H77 1.4314 110.44 119.69 110.22 1.0999
IC O20 C38 *C39 H78 1.4314 110.44 -120.13 109.54 1.0965
IC C38 C39 O20 C40 1.5338 110.44 -177.92 112.74 1.4236
IC C39 O20 C40 C41 1.4314 112.74 -169.31 110.07 1.5414
IC C41 O20 *C40 H79 1.5414 110.07 119.31 109.39 1.0921
IC C41 O20 *C40 H80 1.5414 110.07 -120.45 109.08 1.0866
IC O20 C40 C41 O21 1.4236 110.07 79.48 110.28 1.4309
IC O21 C40 *C41 H81 1.4309 110.28 -120.91 109.68 1.0912
IC O21 C40 *C41 H82 1.4309 110.28 119.50 109.28 1.0895
IC C40 C41 O21 C42 1.5414 110.28 178.37 112.19 1.4340
IC C41 O21 C42 H83 1.4309 112.19 -61.91 108.71 1.0839
IC H83 O21 *C42 H84 1.0839 108.71 118.92 109.15 1.0830
IC H85 O22 *C43 H86 1.0895 108.77 119.68 109.59 1.0894
IC H85 C43 O22 C44 1.0895 108.77 -74.30 111.81 1.4288
IC C43 O22 C44 C45 1.4360 111.81 171.29 109.56 1.5470
IC C45 O22 *C44 H87 1.5470 109.56 -118.74 109.36 1.0962
IC C45 O22 *C44 H88 1.5470 109.56 120.67 110.04 1.0811
IC O22 C44 C45 O23 1.4288 109.56 -67.41 110.25 1.4291
IC O23 C44 *C45 H89 1.4291 110.25 -120.37 109.24 1.0823
IC O23 C44 *C45 H90 1.4291 110.25 119.93 109.39 1.0816
IC C44 C45 O23 C46 1.5470 110.25 176.87 111.91 1.4249
IC C45 O23 C46 C47 1.4291 111.91 -174.43 110.14 1.5426
IC C47 O23 *C46 H91 1.5426 110.14 -119.78 109.09 1.0887
IC C47 O23 *C46 H92 1.5426 110.14 120.48 109.62 1.0921
IC O23 C46 C47 O24 1.4249 110.14 -73.82 110.67 1.4321
IC O24 C46 *C47 H93 1.4321 110.67 -120.62 109.16 1.0868
IC O24 C46 *C47 H94 1.4321 110.67 120.15 108.47 1.0955
IC C46 C47 O24 C48 1.5426 110.67 154.97 112.06 1.4239
IC C47 O24 C48 C49 1.4321 112.06 177.37 109.51 1.5419
IC C49 O24 *C48 H95 1.5419 109.51 -119.74 109.11 1.0865
IC C49 O24 *C48 H96 1.5419 109.51 120.06 109.43 1.0888
IC O24 C48 C49 O25 1.4239 109.51 -48.37 110.27 1.4290
IC O25 C48 *C49 H97 1.4290 110.27 -120.79 109.01 1.0854
IC O25 C48 *C49 H98 1.4290 110.27 119.95 109.51 1.0903
IC C48 C49 O25 C50 1.5419 110.27 -179.97 112.09 1.4364
IC C49 O25 C50 C51 1.4290 112.09 165.86 109.66 1.5317
IC C51 O25 *C50 H99 1.5317 109.66 -120.27 109.24 1.0863
IC C51 O25 *C50 H100 1.5317 109.66 119.82 108.86 1.0828
IC O25 C50 C51 O26 1.4364 109.66 -92.64 110.32 1.4417
IC O26 C50 *C51 H101 1.4417 110.32 -119.23 109.40 1.0941
IC O26 C50 *C51 H102 1.4417 110.32 120.48 110.32 1.0845
IC C50 C51 O26 C52 1.5317 110.32 173.99 111.87 1.4193
IC C51 O26 C52 C53 1.4417 111.87 -179.69 109.68 1.5338
IC C53 O26 *C52 H103 1.5338 109.68 -119.97 109.60 1.0856
IC C53 O26 *C52 H104 1.5338 109.68 120.00 109.54 1.0971
IC O26 C52 C53 O27 1.4193 109.68 -60.02 110.44 1.4314
IC O27 C52 *C53 H105 1.4314 110.44 -119.69 110.22 1.0999
IC O27 C52 *C53 H106 1.4314 110.44 120.13 109.54 1.0965
IC C52 C53 O27 C54 1.5338 110.44 177.92 112.74 1.4236
IC C53 O27 C54 C55 1.4314 112.74 169.31 110.07 1.5414
IC C55 O27 *C54 H107 1.5414 110.07 -119.31 109.39 1.0921
IC C55 O27 *C54 H108 1.5414 110.07 120.45 109.08 1.0866
IC O27 C54 C55 O28 1.4236 110.07 -79.48 110.28 1.4309
IC O28 C54 *C55 H109 1.4309 110.28 120.91 109.68 1.0912
IC O28 C54 *C55 H110 1.4309 110.28 -119.50 109.28 1.0895
IC C54 C55 O28 C56 1.5414 110.28 -178.37 112.19 1.4340
IC C55 O28 C56 H111 1.4309 112.19 61.91 108.71 1.0839
IC H111 O28 *C56 H112 1.0839 108.71 -118.92 109.15 1.0830
RESI CIA001 0.000 ! cellobiose for cellulose II construction
GROU !
ATOM C1A CC3162 0.290 !
ATOM H1A HCA1 0.090 !
ATOM C5A CC3163 0.110 !
ATOM H5A HCA1 0.090 !
ATOM O5A OC3C61 -0.400 !
GROU ! O6B-HO6B O6A-HO6A
ATOM C2A CC3161 0.140 ! | |
ATOM H2A HCA1 0.090 ! H61B-C6B-H62B H61A-C6A-H62A
ATOM O2A OC311 -0.650 ! | |
ATOM HO2A HCP1 0.420 ! H5B-C5B--O5B O4A H5A-C5A--O5A
GROU ! H4 / \ / \ / \ H1A
ATOM C3A CC3161 0.140 ! \ / HO3B \ / \ / HO3A \ /
ATOM H3A HCA1 0.090 ! C4B | C1B C4A | C1A
ATOM O3A OC311 -0.650 ! / \ O3B H2B/ \ O3A H2 /
ATOM HO3A HCP1 0.420 ! O4B \| | / | | /
GROU ! C3B--C2B C3A--C2A
ATOM C4A CC3161 0.090 ! | | | |
ATOM H4A HCA1 0.090 ! H3B O2B-HO2B H3A O2A-HO2A
ATOM O4A OC301 -0.360 !
GROU !
ATOM C6A CC321 0.050 !
ATOM H61A HCA2 0.090 !
ATOM H62A HCA2 0.090 !
ATOM O6A OC311 -0.650 !
ATOM HO6A HCP1 0.420 !
GROU !
ATOM C1B CC3162 0.290 !
ATOM H1B HCA1 0.090 !
ATOM C5B CC3163 0.110 !
ATOM H5B HCA1 0.090 !
ATOM O5B OC3C61 -0.400 !
GROU !
ATOM C2B CC3161 0.140 !
ATOM H2B HCA1 0.090 !
ATOM O2B OC311 -0.650 !
ATOM HO2B HCP1 0.420 !
GROU !
ATOM C3B CC3161 0.140 !
ATOM H3B HCA1 0.090 !
ATOM O3B OC311 -0.650 !
ATOM HO3B HCP1 0.420 !
GROU !
ATOM C4B CC3161 0.090 !
ATOM H4B HCA1 0.090 !
ATOM O4B OC301 -0.360 !
GROU !
ATOM C6B CC321 0.050 !
ATOM H61B HCA2 0.090 !
ATOM H62B HCA2 0.090 !
ATOM O6B OC311 -0.650 !
ATOM HO6B HCP1 0.420 !
!
BOND C1A H1A C1A O5A C1A C2A
BOND C2A H2A C2A O2A O2A HO2A C2A C3A C3A H3A
BOND C3A O3A O3A HO3A C3A C4A C4A H4A C4A O4A
BOND C4A C5A C5A H5A C5A C6A C6A H61A
BOND C6A H62A C6A O6A O6A HO6A C5A O5A
BOND O4A C1B C1B H1B C1B O5B C1B C2B
BOND C2B H2B C2B O2B O2B HO2B C2B C3B C3B H3B
BOND C3B O3B O3B HO3B C3B C4B C4B H4B C4B O4B
BOND C4B C5B C5B H5B C5B C6B C6B H61B
BOND C6B H62B C6B O6B O6B HO6B C5B O5B
RESI CIB001 0.000 ! cellobiose for cellulose Ibeta construction
GROU !
ATOM C1A CC3162 0.290 !
ATOM H1A HCA1 0.090 !
ATOM C5A CC3163 0.110 !
ATOM H5A HCA1 0.090 !
ATOM O5A OC3C61 -0.400 !
GROU ! O6B-HO6B O6A-HO6A
ATOM C2A CC3161 0.140 ! | |
ATOM H2A HCA1 0.090 ! H61B-C6B-H62B H61A-C6A-H62A
ATOM O2A OC311 -0.650 ! | |
ATOM HO2A HCP1 0.420 ! H5B-C5B--O5B O4A H5A-C5A--O5A
GROU ! H4 / \ / \ / \ H1A
ATOM C3A CC3161 0.140 ! \ / HO3B \ / \ / HO3A \ /
ATOM H3A HCA1 0.090 ! C4B | C1B C4A | C1A
ATOM O3A OC311 -0.650 ! / \ O3B H2B/ \ O3A H2 /
ATOM HO3A HCP1 0.420 ! O4B \| | / | | /
GROU ! C3B--C2B C3A--C2A
ATOM C4A CC3161 0.090 ! | | | |
ATOM H4A HCA1 0.090 ! H3B O2B-HO2B H3A O2A-HO2A
ATOM O4A OC301 -0.360 !
GROU !
ATOM C6A CC321 0.050 !
ATOM H61A HCA2 0.090 !
ATOM H62A HCA2 0.090 !
ATOM O6A OC311 -0.650 !
ATOM HO6A HCP1 0.420 !
GROU !
ATOM C1B CC3162 0.290 !
ATOM H1B HCA1 0.090 !
ATOM C5B CC3163 0.110 !
ATOM H5B HCA1 0.090 !
ATOM O5B OC3C61 -0.400 !
GROU !
ATOM C2B CC3161 0.140 !
ATOM H2B HCA1 0.090 !
ATOM O2B OC311 -0.650 !
ATOM HO2B HCP1 0.420 !
GROU !
ATOM C3B CC3161 0.140 !
ATOM H3B HCA1 0.090 !
ATOM O3B OC311 -0.650 !
ATOM HO3B HCP1 0.420 !
GROU !
ATOM C4B CC3161 0.090 !
ATOM H4B HCA1 0.090 !
ATOM O4B OC301 -0.360 !
GROU !
ATOM C6B CC321 0.050 !
ATOM H61B HCA2 0.090 !
ATOM H62B HCA2 0.090 !
ATOM O6B OC311 -0.650 !
ATOM HO6B HCP1 0.420 !
!
BOND C1A H1A C1A O5A C1A C2A
BOND C2A H2A C2A O2A O2A HO2A C2A C3A C3A H3A
BOND C3A O3A O3A HO3A C3A C4A C4A H4A C4A O4A
BOND C4A C5A C5A H5A C5A C6A C6A H61A
BOND C6A H62A C6A O6A O6A HO6A C5A O5A
BOND O4A C1B C1B H1B C1B O5B C1B C2B
BOND C2B H2B C2B O2B O2B HO2B C2B C3B C3B H3B
BOND C3B O3B O3B HO3B C3B C4B C4B H4B C4B O4B
BOND C4B C5B C5B H5B C5B C6B C6B H61B
BOND C6B H62B C6B O6B O6B HO6B C5B O5B
RESI MD001 0.000 ! Molybdenum dusulfide (MoS2)
GROUP !
ATOM MO1 IMO1 0.500
ATOM MO5 IMO2 0.500
ATOM S9 ISM4 -0.250
ATOM S3 ISM3 -0.250
ATOM S4 ISM1 -0.250
ATOM S10 ISM2 -0.250
ATOM MO3 IMO2 0.500
ATOM MO7 IMO1 0.500
ATOM S13 ISM3 -0.250
ATOM S7 ISM4 -0.250
ATOM S8 ISM2 -0.250
ATOM S14 ISM1 -0.250
ATOM MO6 IMO2 0.500
ATOM S1 ISM3 -0.250
ATOM S2 ISM1 -0.250
ATOM MO2 IMO2 0.500
ATOM MO8 IMO1 0.500
ATOM S11 ISM3 -0.250
ATOM S5 ISM4 -0.250
ATOM S6 ISM2 -0.250
ATOM S12 ISM1 -0.250
ATOM MO4 IMO1 0.500
ATOM S15 ISM4 -0.250
ATOM S16 ISM2 -0.250
BOND MO1 S3 MO1 S4 MO1 S1 MO1 S2
BOND MO3 S3 MO3 S4 MO3 S7 MO3 S8 MO3 S5 MO3 S6
BOND MO2 S1 MO2 S2 MO2 S5 MO2 S6
BOND MO4 S5 MO4 S6
BOND MO5 S9 MO5 S10 MO5 S13 MO5 S14
BOND MO7 S13 MO7 S14
BOND MO6 S9 MO6 S10 MO6 S11 MO6 S12
BOND MO8 S13 MO8 S14 MO8 S11 MO8 S12 MO8 S15 MO8 S16
RESI WD001 0.000 ! Tungsten dusulfide (WS2)
GROUP !
ATOM S6 ISW2 -0.180
ATOM S8 ISW1 -0.180
ATOM W1 IW1 0.360
ATOM S5 ISW4 -0.180
ATOM W3 IW2 0.360
ATOM S1 ISW3 -0.180
ATOM S2 ISW1 -0.180
ATOM W2 IW2 0.360
ATOM W4 IW1 0.360
ATOM S7 ISW3 -0.180
ATOM S3 ISW4 -0.180
ATOM S4 ISW2 -0.180
BOND W1 S1 W1 S2
BOND W2 S1 W2 S2
BOND W2 S3 W2 S4
BOND W3 S5 W3 S6
BOND W3 S7 W3 S8
BOND W4 S7 W4 S8
RESI AO001 0.000 !Al2O3
ATOM Al1 ALO1 1.620
ATOM Al2 ALO1 1.620
ATOM Al3 ALO1 1.620
ATOM Al4 ALO1 1.620
ATOM O1 OAL1 -1.080
ATOM O2 OAL1 -1.080
ATOM O3 OAL1 -1.080
ATOM O4 OAL1 -1.080
ATOM O5 OAL1 -1.080
ATOM Al5 ALO1 1.620
ATOM Al6 ALO1 1.620
ATOM Al7 ALO1 1.620
ATOM Al8 ALO1 1.620
ATOM O6 OAL1 -1.080
ATOM O7 OAL1 -1.080
ATOM O8 OAL1 -1.080
ATOM O9 OAL1 -1.080
ATOM Al9 ALO1 1.620
ATOM O10 OAL1 -1.080
ATOM O11 OAL1 -1.080
ATOM O12 OAL1 -1.080
ATOM Al10 ALO1 1.620
ATOM Al11 ALO1 1.620
ATOM Al12 ALO1 1.620
ATOM Al13 ALO1 1.620
ATOM Al14 ALO1 1.620
ATOM Al15 ALO1 1.620
ATOM Al16 ALO1 1.620
ATOM O13 OAL1 -1.080
ATOM O14 OAL1 -1.080
ATOM O15 OAL1 -1.080
ATOM O16 OAL1 -1.080
ATOM O17 OAL1 -1.080
ATOM O18 OAL1 -1.080
ATOM O19 OAL1 -1.080
ATOM O20 OAL1 -1.080
ATOM O21 OAL1 -1.080
ATOM O22 OAL1 -1.080
ATOM O23 OAL1 -1.080
ATOM O24 OAL1 -1.080
ATOM O25 OAL1 -1.080
ATOM O26 OAL1 -1.080
ATOM Al17 ALO1 1.620
ATOM Al18 ALO1 1.620
ATOM Al19 ALO1 1.620
ATOM Al20 ALO1 1.620
ATOM Al21 ALO1 1.620
ATOM Al22 ALO1 1.620
ATOM Al23 ALO1 1.620
ATOM Al24 ALO1 1.620
ATOM O27 OAL1 -1.080
ATOM O28 OAL1 -1.080
ATOM O29 OAL1 -1.080
ATOM O30 OAL1 -1.080
ATOM O31 OAL1 -1.080
ATOM O32 OAL1 -1.080
ATOM O33 OAL1 -1.080
ATOM O34 OAL1 -1.080
ATOM O35 OAL1 -1.080
ATOM O36 OAL1 -1.080
RESI NIO001 0.000 !NiO
ATOM Ni1 NIO1 1.100
ATOM O1 ONI1 -1.100
ATOM O2 ONI1 -1.100
ATOM O3 ONI1 -1.100
ATOM O4 ONI1 -1.100
ATOM Ni2 NIO1 1.100
ATOM Ni3 NIO1 1.100
ATOM Ni4 NIO1 1.100
RESI CAH001 0.000 !CaOH2
ATOM Ca1 CAO2 1.700
ATOM O1 OCA2 -1.320
ATOM H1 IHOP 0.470
ATOM O2 OCA2 -1.320
ATOM H2 IHOP 0.470
ATOM O3 OCA2 -1.320
ATOM H3 IHOP 0.470
ATOM Ca2 CAO2 1.700
ATOM O4 OCA2 -1.320
ATOM H4 IHOP 0.470
BOND O1 H1 O2 H2 O3 H3 O4 H4
RESI CRO001 0.000 !Cr2O3
ATOM Cr1 CRO1 1.650
ATOM Cr2 CRO1 1.650
ATOM Cr3 CRO1 1.650
ATOM Cr4 CRO1 1.650
ATOM O1 OCR1 -1.100
ATOM O2 OCR1 -1.100
ATOM O3 OCR1 -1.100
ATOM O4 OCR1 -1.100
ATOM O5 OCR1 -1.100
ATOM Cr5 CRO1 1.650
ATOM Cr6 CRO1 1.650
ATOM Cr7 CRO1 1.650
ATOM Cr8 CRO1 1.650
ATOM O6 OCR1 -1.100
ATOM O7 OCR1 -1.100
ATOM O8 OCR1 -1.100
ATOM O9 OCR1 -1.100
ATOM Cr9 CRO1 1.650
ATOM O10 OCR1 -1.100
ATOM O11 OCR1 -1.100
ATOM O12 OCR1 -1.100
ATOM Cr10 CRO1 1.650
ATOM Cr11 CRO1 1.650
ATOM Cr12 CRO1 1.650
ATOM Cr13 CRO1 1.650
ATOM Cr14 CRO1 1.650
ATOM Cr15 CRO1 1.650
ATOM Cr16 CRO1 1.650
ATOM O13 OCR1 -1.100
ATOM O14 OCR1 -1.100
ATOM O15 OCR1 -1.100
ATOM O16 OCR1 -1.100
ATOM O17 OCR1 -1.100
ATOM O18 OCR1 -1.100
ATOM O19 OCR1 -1.100
ATOM O20 OCR1 -1.100
ATOM O21 OCR1 -1.100
ATOM O22 OCR1 -1.100
ATOM O23 OCR1 -1.100
ATOM O24 OCR1 -1.100
ATOM O25 OCR1 -1.100
ATOM O26 OCR1 -1.100
ATOM Cr17 CRO1 1.650
ATOM Cr18 CRO1 1.650
ATOM Cr19 CRO1 1.650
ATOM Cr20 CRO1 1.650
ATOM Cr21 CRO1 1.650
ATOM Cr22 CRO1 1.650
ATOM Cr23 CRO1 1.650
ATOM Cr24 CRO1 1.650
ATOM O27 OCR1 -1.100
ATOM O28 OCR1 -1.100
ATOM O29 OCR1 -1.100
ATOM O30 OCR1 -1.100
ATOM O31 OCR1 -1.100
ATOM O32 OCR1 -1.100
ATOM O33 OCR1 -1.100
ATOM O34 OCR1 -1.100
ATOM O35 OCR1 -1.100
ATOM O36 OCR1 -1.100
RESI NIH001 0.000 !NiOH2
ATOM Ni1 NIO2 1.360
ATOM O1 ONI2 -0.960
ATOM H1 IHOP 0.280
ATOM O2 ONI2 -0.960
ATOM H2 IHOP 0.280
ATOM O3 ONI2 -0.960
ATOM H3 IHOP 0.280
ATOM Ni2 NIO2 1.360
ATOM O4 ONI2 -0.960
ATOM H4 IHOP 0.280
BOND O1 H1 O2 H2 O3 H3 O4 H4
RESI MGO001 0.000 !MgO
ATOM Mg1 MGO1 1.060
ATOM O1 OMG1 -1.060
ATOM O2 OMG1 -1.060
ATOM O3 OMG1 -1.060
ATOM O4 OMG1 -1.060
ATOM Mg2 MGO1 1.060
ATOM Mg3 MGO1 1.060
ATOM Mg4 MGO1 1.060
RESI FO001 0.000 !Fe2O3
ATOM Fe1 FEO1 1.740
ATOM Fe2 FEO1 1.740
ATOM Fe3 FEO1 1.740
ATOM Fe4 FEO1 1.740
ATOM O1 OFE1 -1.160
ATOM O2 OFE1 -1.160
ATOM O3 OFE1 -1.160
ATOM O4 OFE1 -1.160
ATOM O5 OFE1 -1.160
ATOM Fe5 FEO1 1.740
ATOM Fe6 FEO1 1.740
ATOM Fe7 FEO1 1.740
ATOM Fe8 FEO1 1.740
ATOM O6 OFE1 -1.160
ATOM O7 OFE1 -1.160
ATOM O8 OFE1 -1.160
ATOM O9 OFE1 -1.160
ATOM Fe9 FEO1 1.740
ATOM O10 OFE1 -1.160
ATOM O11 OFE1 -1.160
ATOM O12 OFE1 -1.160
ATOM Fe10 FEO1 1.740
ATOM Fe11 FEO1 1.740
ATOM Fe12 FEO1 1.740
ATOM Fe13 FEO1 1.740
ATOM Fe14 FEO1 1.740
ATOM Fe15 FEO1 1.740
ATOM Fe16 FEO1 1.740
ATOM O13 OFE1 -1.160
ATOM O14 OFE1 -1.160
ATOM O15 OFE1 -1.160
ATOM O16 OFE1 -1.160
ATOM O17 OFE1 -1.160
ATOM O18 OFE1 -1.160
ATOM O19 OFE1 -1.160
ATOM O20 OFE1 -1.160
ATOM O21 OFE1 -1.160
ATOM O22 OFE1 -1.160
ATOM O23 OFE1 -1.160
ATOM O24 OFE1 -1.160
ATOM O25 OFE1 -1.160
ATOM O26 OFE1 -1.160
ATOM Fe17 FEO1 1.740
ATOM Fe18 FEO1 1.740
ATOM Fe19 FEO1 1.740
ATOM Fe20 FEO1 1.740
ATOM Fe21 FEO1 1.740
ATOM Fe22 FEO1 1.740
ATOM Fe23 FEO1 1.740
ATOM Fe24 FEO1 1.740
ATOM O27 OFE1 -1.160
ATOM O28 OFE1 -1.160
ATOM O29 OFE1 -1.160
ATOM O30 OFE1 -1.160
ATOM O31 OFE1 -1.160
ATOM O32 OFE1 -1.160
ATOM O33 OFE1 -1.160
ATOM O34 OFE1 -1.160
ATOM O35 OFE1 -1.160
ATOM O36 OFE1 -1.160
RESI CAO001 0.000 !CaO
ATOM Ca1 CAO1 1.230
ATOM O1 OCA1 -1.230
ATOM O2 OCA1 -1.230
ATOM O3 OCA1 -1.230
ATOM O4 OCA1 -1.230
ATOM Ca2 CAO1 1.230
ATOM Ca3 CAO1 1.230
ATOM Ca4 CAO1 1.230
RESI MGH001 0.000 !MgOH2
ATOM Mg1 MGO2 1.350
ATOM O1 OMG2 -1.020
ATOM H1 IHOP 0.345
ATOM O2 OMG2 -1.020
ATOM H2 IHOP 0.345
ATOM O3 OMG2 -1.020
ATOM H3 IHOP 0.345
ATOM Mg2 MGO2 1.350
ATOM O4 OMG2 -1.020
ATOM H4 IHOP 0.345
BOND O1 H1 O2 H2 O3 H3 O4 H4
RESI LC001 0.000 !LiCoO2
GROUP
ATOM Li1 Li 0.680
ATOM Li2 Li 0.680
ATOM Li3 Li 0.680
ATOM Li4 Li 0.680
ATOM Co1 CoO 0.920
ATOM Co2 CoO 0.920
ATOM Co3 CoO 0.920
ATOM Co4 CoO 0.920
ATOM Co5 CoO 0.920
ATOM Co6 CoO 0.920
ATOM Co7 CoO 0.920
ATOM Co8 CoO 0.920
ATOM O1 OCo2 -0.800
ATOM O2 OCo2 -0.800
ATOM O3 OCo1 -0.800
ATOM O4 OCo1 -0.800
ATOM O5 OCo2 -0.800
ATOM O6 OCo2 -0.800
ATOM O7 OCo1 -0.800
ATOM O8 OCo1 -0.800
ATOM O9 OCo2 -0.800
ATOM O10 OCo2 -0.800
ATOM O11 OCo1 -0.800
ATOM O12 OCo1 -0.800
ATOM O13 OCo2 -0.800
ATOM O14 OCo2 -0.800
ATOM O15 OCo1 -0.800
ATOM O16 OCo1 -0.800
GROUP
ATOM Li13 Li 0.680
ATOM Li14 Li 0.680
ATOM Li15 Li 0.680
ATOM Li16 Li 0.680
ATOM Li17 Li 0.680
ATOM Li18 Li 0.680
ATOM Li19 Li 0.680
ATOM Li20 Li 0.680
ATOM Li21 Li 0.680
ATOM Li22 Li 0.680
ATOM Li23 Li 0.680
ATOM Li24 Li 0.680
ATOM Co17 CoO 0.920
ATOM Co18 CoO 0.920
ATOM Co19 CoO 0.920
ATOM Co20 CoO 0.920
ATOM Co21 CoO 0.920
ATOM Co22 CoO 0.920
ATOM Co23 CoO 0.920
ATOM Co24 CoO 0.920
ATOM O33 OCo1 -0.800
ATOM O34 OCo1 -0.800
ATOM O35 OCo2 -0.800
ATOM O36 OCo2 -0.800
ATOM O37 OCo1 -0.800
ATOM O38 OCo1 -0.800
ATOM O39 OCo2 -0.800
ATOM O40 OCo2 -0.800
ATOM O41 OCo1 -0.800
ATOM O42 OCo1 -0.800
ATOM O43 OCo2 -0.800
ATOM O44 OCo2 -0.800
ATOM O45 OCo1 -0.800
ATOM O46 OCo1 -0.800
ATOM O47 OCo2 -0.800
ATOM O48 OCo2 -0.800
GROUP
ATOM Li5 Li 0.680
ATOM Li6 Li 0.680
ATOM Li7 Li 0.680
ATOM Li8 Li 0.680
ATOM Li9 Li 0.680
ATOM Li10 Li 0.680
ATOM Li11 Li 0.680
ATOM Li12 Li 0.680
ATOM Co9 CoO 0.920
ATOM Co10 CoO 0.920
ATOM Co11 CoO 0.920
ATOM Co12 CoO 0.920
ATOM Co13 CoO 0.920
ATOM Co14 CoO 0.920
ATOM Co15 CoO 0.920
ATOM Co16 CoO 0.920
ATOM O17 OCo1 -0.800
ATOM O18 OCo1 -0.800
ATOM O19 OCo2 -0.800
ATOM O20 OCo2 -0.800
ATOM O21 OCo1 -0.800
ATOM O22 OCo1 -0.800
ATOM O23 OCo2 -0.800
ATOM O24 OCo2 -0.800
ATOM O25 OCo1 -0.800
ATOM O26 OCo1 -0.800
ATOM O27 OCo2 -0.800
ATOM O28 OCo2 -0.800
ATOM O29 OCo1 -0.800
ATOM O30 OCo1 -0.800
ATOM O31 OCo2 -0.800
ATOM O32 OCo2 -0.800
BOND Co1 O1 Co1 O2 Co1 O3 Co1 O4 Co1 O5
BOND Co2 O2 Co2 O4 Co2 O6
BOND Co3 O3 Co3 O5 Co3 O7 Co3 O9
BOND Co4 O4 Co4 O5 Co4 O6 Co4 O7 Co4 O8 Co4 O10
BOND Co5 O7 Co5 O9 Co5 O10 Co5 O11 Co5 O12 Co5 O13
BOND Co6 O8 Co6 O10 Co6 O12 Co6 O14
BOND Co7 O11 Co7 O13 Co7 O15
BOND Co8 O12 Co8 O13 Co8 O14 Co8 O15 Co8 O16
BOND Co9 O17 Co9 O19
BOND Co10 O17 Co10 O18 Co10 O20
BOND Co11 O17 Co11 O19 Co11 O20 Co11 O21 Co11 O22 Co11 O23
BOND Co12 O18 Co12 O20 Co12 O22 Co12 O24
BOND Co13 O21 Co13 O23 Co13 O25 Co13 O27
BOND Co14 O22 Co14 O23 Co14 O24 Co14 O25 Co14 O26 Co14 O28
BOND Co15 O25 Co15 O27 Co15 O28 Co15 O29 Co15 O30 Co15 O31
BOND Co16 O26 Co16 O28 Co16 O30 Co16 O32
BOND Co17 O33 Co17 O35 Co17 O37 Co17 O39
BOND Co18 O34 Co18 O35 Co18 O36 Co18 O37 Co18 O38 Co18 O40
BOND Co19 O37 Co19 O39 Co19 O40 Co19 O41 Co19 O42 Co19 O43
BOND Co20 O38 Co20 O40 Co20 O42 Co20 O44
BOND Co21 O41 Co21 O43 Co21 O45 Co21 O47
BOND Co22 O42 Co22 O43 Co22 O44 Co22 O45 Co22 O46 Co22 O48
BOND Co23 O45 Co23 O47 Co23 O48
BOND Co24 O46 Co24 O48
PRES CIB14 0.000
BOND 1C1A 2O4B
PRES CIB1OX 0.11
ATOM C1A CC3162 0.340
ATOM O1A OC311 -0.650
ATOM HO1A HCP1 0.420
BOND C1A O1A O1A HO1A
IC O1A C2A *C1A H1A 1.3899 110.90 120.10 104.58 1.0836
IC O1A O5A *C1A C2A 1.3899 108.62 122.10 110.88 1.5316
IC O5A C1A O1A HO1A 1.4620 108.62 72.25 106.48 0.9328
PRES CIB4OH -0.090
ATOM C4B CC3161 0.140
ATOM O4B OC311 -0.650
ATOM HO4B HCP1 0.420
BOND O4B HO4B
IC C3B C4B O4B HO4B 1.5497 112.77 47.45 109.31 0.9911
RESI CII001 0.000 ! cellobiose for cellulose II construction
GROU !
ATOM C1A CC3162 0.290 !
ATOM H1A HCA1 0.090 !
ATOM C5A CC3163 0.110 !
ATOM H5A HCA1 0.090 !
ATOM O5A OC3C61 -0.400 !
GROU ! O6B-HO6B O6A-HO6A
ATOM C2A CC3161 0.140 ! | |
ATOM H2A HCA1 0.090 ! H61B-C6B-H62B H61A-C6A-H62A
ATOM O2A OC311 -0.650 ! | |
ATOM HO2A HCP1 0.420 ! H5B-C5B--O5B O4A H5A-C5A--O5A
GROU ! H4 / \ / \ / \ H1A
ATOM C3A CC3161 0.140 ! \ / HO3B \ / \ / HO3A \ /
ATOM H3A HCA1 0.090 ! C4B | C1B C4A | C1A
ATOM O3A OC311 -0.650 ! / \ O3B H2B/ \ O3A H2 /
ATOM HO3A HCP1 0.420 ! O4B \| | / | | /
GROU ! C3B--C2B C3A--C2A
ATOM C4A CC3161 0.090 ! | | | |
ATOM H4A HCA1 0.090 ! H3B O2B-HO2B H3A O2A-HO2A
ATOM O4A OC301 -0.360 !
GROU !
ATOM C6A CC321 0.050 !
ATOM H61A HCA2 0.090 !
ATOM H62A HCA2 0.090 !
ATOM O6A OC311 -0.650 !
ATOM HO6A HCP1 0.420 !
GROU !
ATOM C1B CC3162 0.290 !
ATOM H1B HCA1 0.090 !
ATOM C5B CC3163 0.110 !
ATOM H5B HCA1 0.090 !
ATOM O5B OC3C61 -0.400 !
GROU !
ATOM C2B CC3161 0.140 !
ATOM H2B HCA1 0.090 !
ATOM O2B OC311 -0.650 !
ATOM HO2B HCP1 0.420 !
GROU !
ATOM C3B CC3161 0.140 !
ATOM H3B HCA1 0.090 !
ATOM O3B OC311 -0.650 !
ATOM HO3B HCP1 0.420 !
GROU !
ATOM C4B CC3161 0.090 !
ATOM H4B HCA1 0.090 !
ATOM O4B OC301 -0.360 !
GROU !
ATOM C6B CC321 0.050 !
ATOM H61B HCA2 0.090 !
ATOM H62B HCA2 0.090 !
ATOM O6B OC311 -0.650 !
ATOM HO6B HCP1 0.420 !
!
BOND C1A H1A C1A O5A C1A C2A
BOND C2A H2A C2A O2A O2A HO2A C2A C3A C3A H3A
BOND C3A O3A O3A HO3A C3A C4A C4A H4A C4A O4A
BOND C4A C5A C5A H5A C5A C6A C6A H61A
BOND C6A H62A C6A O6A O6A HO6A C5A O5A
BOND O4A C1B C1B H1B C1B O5B C1B C2B
BOND C2B H2B C2B O2B O2B HO2B C2B C3B C3B H3B
BOND C3B O3B O3B HO3B C3B C4B C4B H4B C4B O4B
BOND C4B C5B C5B H5B C5B C6B C6B H61B
BOND C6B H62B C6B O6B O6B HO6B C5B O5B
RESI C4I001 0.000 ! cellobiose for cellulose II construction
GROU !
ATOM C1A CC3162 0.290 !
ATOM H1A HCA1 0.090 !
ATOM C5A CC3163 0.110 !
ATOM H5A HCA1 0.090 !
ATOM O5A OC3C61 -0.400 !
GROU ! O6B-HO6B O6A-HO6A
ATOM C2A CC3161 0.140 ! | |
ATOM H2A HCA1 0.090 ! H61B-C6B-H62B H61A-C6A-H62A
ATOM O2A OC311 -0.650 ! | |
ATOM HO2A HCP1 0.420 ! H5B-C5B--O5B O4A H5A-C5A--O5A
GROU ! H4 / \ / \ / \ H1A
ATOM C3A CC3161 0.140 ! \ / HO3B \ / \ / HO3A \ /
ATOM H3A HCA1 0.090 ! C4B | C1B C4A | C1A
ATOM O3A OC311 -0.650 ! / \ O3B H2B/ \ O3A H2 /
ATOM HO3A HCP1 0.420 ! O4B \| | / | | /
GROU ! C3B--C2B C3A--C2A
ATOM C4A CC3161 0.090 ! | | | |
ATOM H4A HCA1 0.090 ! H3B O2B-HO2B H3A O2A-HO2A
ATOM O4A OC301 -0.360 !
GROU !
ATOM C6A CC321 0.050 !
ATOM H61A HCA2 0.090 !
ATOM H62A HCA2 0.090 !
ATOM O6A OC311 -0.650 !
ATOM HO6A HCP1 0.420 !
GROU !
ATOM C1B CC3162 0.290 !
ATOM H1B HCA1 0.090 !
ATOM C5B CC3163 0.110 !
ATOM H5B HCA1 0.090 !
ATOM O5B OC3C61 -0.400 !
GROU !
ATOM C2B CC3161 0.140 !
ATOM H2B HCA1 0.090 !
ATOM O2B OC311 -0.650 !
ATOM HO2B HCP1 0.420 !
GROU !
ATOM C3B CC3161 0.140 !
ATOM H3B HCA1 0.090 !
ATOM O3B OC311 -0.650 !
ATOM HO3B HCP1 0.420 !
GROU !
ATOM C4B CC3161 0.090 !
ATOM H4B HCA1 0.090 !
ATOM O4B OC301 -0.360 !
GROU !
ATOM C6B CC321 0.050 !
ATOM H61B HCA2 0.090 !
ATOM H62B HCA2 0.090 !
ATOM O6B OC311 -0.650 !
ATOM HO6B HCP1 0.420 !
!
BOND C1A H1A C1A O5A C1A C2A
BOND C2A H2A C2A O2A O2A HO2A C2A C3A C3A H3A
BOND C3A O3A O3A HO3A C3A C4A C4A H4A C4A O4A
BOND C4A C5A C5A H5A C5A C6A C6A H61A
BOND C6A H62A C6A O6A O6A HO6A C5A O5A
BOND O4A C1B C1B H1B C1B O5B C1B C2B
BOND C2B H2B C2B O2B O2B HO2B C2B C3B C3B H3B
BOND C3B O3B O3B HO3B C3B C4B C4B H4B C4B O4B
BOND C4B C5B C5B H5B C5B C6B C6B H61B
BOND C6B H62B C6B O6B O6B HO6B C5B O5B
RESI AUC 0.00 ! Gold metal
GROUP
ATOM AUC IAU 0.00
PATCHING FIRST NONE LAST NONE
RESI AUS 0.00 ! Gold metal
GROUP
ATOM AUS AUS 0.00
PATCHING FIRST NONE LAST NONE
RESI AUSL 0.00 ! Gold metal
GROUP
ATOM AUS AUS 0.00
PATCHING FIRST NONE LAST NONE
RESI AUL 0.00 ! Gold metal
GROUP
ATOM AUL AUL 0.00
PATCHING FIRST NONE LAST NONE
RESI AUP 0.00 ! Gold metal
GROUP
ATOM AUP IAU 0.00
PATCHING FIRST NONE LAST NONE
RESI AUD 0.00 ! Gold metal
GROUP
ATOM AUD AUD 0.00
PATCHING FIRST NONE LAST NONE
RESI SPO 0.00 ! Gold metal
GROUP
ATOM ST ST 0.00
PATCHING FIRST NONE LAST NONE
RESI IAGM 0.00 ! Silver metal
GROUP
ATOM AG IAG 0.00
PATCHING FIRST NONE LAST NONE
RESI IALM 0.00 ! Aluminium metal
GROUP
ATOM AL IAL 0.00
PATCHING FIRST NONE LAST NONE
RESI IAUM 0.00 ! Gold metal
GROUP
ATOM AU IAU 0.00
PATCHING FIRST NONE LAST NONE
RESI ICUM 0.00 ! Copper metal
GROUP
ATOM CU ICU 0.00
PATCHING FIRST NONE LAST NONE
RESI INIM 0.00 ! Nickel metal
GROUP
ATOM NI INI 0.00
PATCHING FIRST NONE LAST NONE
RESI IPBM 0.00 ! Lead metal
GROUP
ATOM PB IPB 0.00
PATCHING FIRST NONE LAST NONE
RESI IPDM 0.00 ! Palladium metal
GROUP
ATOM PD IPD 0.00
PATCHING FIRST NONE LAST NONE
RESI IPTM 0.00 ! Platinum metal
GROUP
ATOM PT IPT 0.00
PATCHING FIRST NONE LAST NONE
RESI IACM 0.00 ! Actinium metal
GROUP
ATOM AC IAC 0.00
PATCHING FIRST NONE LAST NONE
RESI ICAM 0.00 ! Calcium metal
GROUP
ATOM CA ICA 0.00
PATCHING FIRST NONE LAST NONE
RESI ICEM 0.00 ! Cerium metal
GROUP
ATOM CE ICE 0.00
PATCHING FIRST NONE LAST NONE
RESI IESM 0.00 ! Einsteinium metal
GROUP
ATOM ES IES 0.00
PATCHING FIRST NONE LAST NONE
RESI IFEM 0.00 ! Iron metal
GROUP
ATOM FE IFE 0.00
PATCHING FIRST NONE LAST NONE
RESI IIRM 0.00 ! Iridium metal
GROUP
ATOM IR IIR 0.00
PATCHING FIRST NONE LAST NONE
RESI IRHM 0.00 ! Rhodium metal
GROUP
ATOM RH IRH 0.00
PATCHING FIRST NONE LAST NONE
RESI ISRM 0.00 ! Strontium metal
GROUP
ATOM SR ISR 0.00
PATCHING FIRST NONE LAST NONE
RESI ITHM 0.00 ! Thorium--iridium metal
GROUP
ATOM TH ITH 0.00
PATCHING FIRST NONE LAST NONE
RESI IYBM 0.00 ! Ytterbium metal
GROUP
ATOM YB IYB 0.00
PATCHING FIRST NONE LAST NONE
PRES FAKEAU 0.000
BOND 1AU 2AU
!
!residue for patch
!
PRES ALOX1 0.000 ! patch for making bonding between aluminium(1Al4) and oxygen(2O1) in kaolinite [Al2Si2O5(OH)4]2.
!originally 1.457 ! making bonding between aluminium(1Al4) and oxygen(2O13) in kaolinite [Al2Si2O5(OH)4]2.
! ! when kaolinite unit is connected to X-axis.
! ! use in a patch statement
! ! follow with AUTOgenerate ANGLes DIHEdrals command
!GROUP !
!ATOM 1Al4 IAY2 1.449 ! 1O18 2O13 2O18
!GROUP ! / \ / \ /
!ATOM 2Al1 IAY1 1.449 ! 1AL1 1Al4 2Al1
!ATOM 2O1 IOY7 -0.758 ! \ / \ / \
!ATOM 2O13 IOY4 -0.683 ! 1O15 2O1 2O15
BOND 1Al4 2O1 1Al4 2O13 !
!IC I J K L R(I(J/K))T(I(JK/KJ)) PHI T(JKL) R(KL)
IC 1O15 1AL4 2O1 2AL1 1.9271 92.96 95.36 97.29 2.0652 ! 1015 1AL4 2O1 2AL
IC 2AL1 1AL4 *2O1 2SI1 2.0652 97.29 -134.89 130.43 1.8100 ! 2AL1 1AL4 2O1 2SI1
IC 2AL1 1AL4 *2O13 2H3 1.6567 117.09 163.37 109.52 1.1231 ! 2AL1 1AL4 2O13 2H3
IC 1AL4 2O1 2SI1 2O3 2.0166 130.43 100.49 119.83 1.4202 ! 1AL4 2O1 2SI1 2O3
PRES ALOX2 0.000 ! patch for making bond between aluminium(1Al3) and oxygen(2O11) in kaolinite [Al2Si2O5(OH)4]2.
!originally 1.532 ! making bond between aluminium(1Al3) and oxygen(2O14) in kaolinite [Al2Si2O5(OH)4]2.
! ! when kaolinite unit is connected to X-axis.
! ! use in a patch statement
! ! follow with AUTOgenerate ANGLes DIHEdrals command
!GROUP !
!ATOM 1Al3 IAY1 1.449 ! 1O17 2O14 2O16
!GROUP ! / \ / \ /
!ATOM 2Al2 IAY2 1.449 ! 1AL2 1Al3 2Al2
!ATOM 2O11 IOY9 -0.683 ! \ / \ / \
!ATOM 2O14 IOY6 -0.683 ! 1O6 2O11 2O2
BOND 1Al3 2O11 1Al3 2O14 !
!IC I J K L R(I(J/K))T(I(JK/KJ)) PHI T(JKL) R(KL)
IC 1O17 1O6 *1AL3 2O14 1.8459 75.71 99.18 93.01 1.9464 ! 1O17 1O6 1AL3 2O14
IC 1O17 1O6 *1AL3 2O11 1.8459 75.71 176.23 87.14 1.9628 ! 1O17 1O6 1AL3 2O11
IC 1O6 1AL3 2O11 2AL2 2.0664 87.14 -98.92 102.89 1.9207 ! 1O6 1AL3 2O11 2AL2
IC 2AL2 1AL3 *2O11 2H1 1.9207 102.89 -102.11 102.43 1.1292 ! 2AL2 1AL3 2O11 2H1
IC 2AL2 1AL3 *2O14 2H4 1.9691 101.73 159.21 107.64 0.8981 ! 2AL2 1AL3 2O14 2H4
PRES ALOX3 0.000 ! patch for making bonding between oxygen(1O9) and aluminium(2AL2) in pyrophyllite [Al2Si4O10(OH)2]2.
!originally 0.016 ! making bonding between oxygen(1O8) and aluminium(2AL2) in pyrophyllite [Al2Si4O10(OH)2]2.
! ! when pyrophyllite unit is connected to X-axis.
! ! use in a patch statement
! ! follow with AUTOgenerate ANGLes DIHEdrals command
!GROUP !
!ATOM 1AL1 IAY2 1.449 !
!ATOM 1O8 IOY7 -0.758 ! 1O9 2O12 1O12 1O9 2O12
!ATOM 1O9 IOY4 -0.758 ! / \ / changed \ / \ / \
!GROUP ! 1AL1 2AL2 >>>>>>>> 1AL1 2AL2 2AL1
!ATOM 2AL2 IAY1 1.449 ! \ / \ \ / \ /
!ATOM 2O11 IOY9 -0.683 ! 1O8 2O11 1O8 2O11
!ATOM 2O12 IOY6 -0.683 !
BOND 1O8 2AL2 1O9 2AL2 !
!ANGLE 1AL1 1O8 2AL2 1AL1 1O9 2AL2 1O8 2AL2 2O12 1O8 2AL2 2O11 1O9 2AL2 2O12 1O9 2AL2 2O11 !
!DIHEDRAL 1O12 1AL1 1O8 2AL2 1O12 1AL1 1O9 2AL2 1AL1 1O8 2AL2 2O12 1AL1 1O8 2AL2 2O11 !
!DIHEDRAL 1AL1 1O9 2AL2 2O12 1AL1 1O9 2AL2 2O11 1O8 2AL2 2O12 2AL1 1O8 2AL2 2O11 2AL1 !
!
!IC I J K L R(I(J/K))T(I(JK/KJ)) PHI T(JKL) R(KL)
IC 1O7 1AL1 1O9 2AL2 1.9217 165.23 50.79 102.03 1.9255
IC 2AL2 1AL1 *1O9 1SI6 1.9255 102.03 -153.56 123.47 1.6343
IC 1O8 1O9 *2AL2 2O14 1.9214 77.97 168.60 92.52 1.9217
IC 2O14 1O9 *2AL2 2O12 1.9217 92.52 94.66 92.77 1.8881
IC 2O12 1O9 *2AL2 2O11 1.8881 92.77 38.74 166.15 1.8885
IC 1O9 2AL2 2O11 2AL1 1.9255 166.15 -40.00 103.49 1.8881
IC 1O9 2AL2 2O14 2AL3 1.9255 92.52 -98.93 102.25 1.9260
PRES ALOX4 0.000 ! patch for making bonding between oxygen(1O13) and aluminium(2AL3) in pyrophyllite [Al2Si4O10(OH)2]2.
!originally 2.482 ! making bonding between oxygen(1O13) and aluminium(2AL2) in pyrophyllite [Al2Si4O10(OH)2]2.
! ! when pyrophyllite unit is connected to X-axis.
! ! use in a patch statement
! ! follow with AUTOgenerate ANGLes DIHEdrals command
!GROUP !
!ATOM 1SI3 ISY2 1.100 ! 2AL3 2AL3
!ATOM 1O13 IOY8 -0.758 ! / \ / \
!GROUP ! 1O13 2O14 changed 1O13 2O14-2SI7
!ATOM 2AL2 IAY1 1.449 ! | \ / >>>>>>>> | \ /
!ATOM 2AL3 IAY2 1.449 ! 1SI3 2AL2 1SI3 2AL2
!ATOM 2O14 IOY5 -0.758 ! /
BOND 1O13 2AL2 1O13 2AL3 ! 1O5
!ANGLE 1SI3 1O13 2AL3 1SI3 1O13 2AL2 1O13 2AL3 2O14 1O13 2AL2 2O14 !
!DIHEDRAL 1O5 1SI3 1O13 2AL3 1O5 1SI3 1O13 2AL2 1SI3 1O13 2AL3 2O14 1SI3 1O13 2AL2 2O14 !
!DIHEDRAL 1O13 2AL3 2O14 2SI7 1O13 2AL2 2O14 2SI7 !
!
!IC I J K L R(I(J/K))T(I(JK/KJ)) PHI T(JKL) R(KL)
IC 1O3 1SI3 1O13 2AL3 1.6176 108.58 153.23 123.19 1.9217
IC 2AL3 1SI3 *1O13 2AL2 1.9217 123.19 -146.80 128.17 1.9260
IC 1SI3 1O13 2AL2 2O14 1.6324 128.17 152.04 77.75 1.9217
IC 2O14 1O13 *2AL2 2O12 1.9217 77.75 -57.74 165.92 1.8881
IC 2O12 1O13 *2AL2 2O11 1.8881 165.92 -38.85 92.60 1.8885
IC 1O13 2AL2 2O11 2AL1 1.9260 92.60 170.97 103.49 1.8881
IC 2O14 1O13 *2AL3 2O16 1.9260 77.75 49.59 165.23 1.9214
PRES ALOX5 0.000 ! patch for making bonding between oxygen(1O18) and aluminium(2AL3) in pyrophyllite [Al2Si4O10(OH)2]2.
!originally 0.016 ! making bonding between oxygen(1O17) and aluminium(2AL3) in pyrophyllite [Al2Si4O10(OH)2]2.
! ! when pyrophyllite unit is connected to X-axis.
! ! use in a patch statement
! ! follow with AUTOgenerate ANGLes DIHEdrals command
!GROUP !
!ATOM 1AL4 IAY1 1.449 !
!ATOM 1O17 IOY9 -0.683 ! 1O18 2O16 1O16 1O18 2O16
!ATOM 1O18 IOY6 -0.683 ! / \ / changed \ / \ / \
!GROUP ! 1AL4 2AL3 >>>>>>>> 1AL4 2AL3 2AL4
!ATOM 2AL3 IAY2 1.449 ! \ / \ \ / \ /
!ATOM 2O15 IOY7 -0.758 ! 1O17 2O15 1O17 2O15
!ATOM 2O16 IOY4 -0.758 !
BOND 1O17 2AL3 1O18 2AL3 !
!ANGLE 1AL4 1O18 2AL3 1AL4 1O17 2AL3 1O18 2AL3 2O16 1O18 2AL3 2O15 1O17 2AL3 2O16 1O17 2AL3 2O15 !
!DIHEDRAL 1O16 1AL4 1O18 2AL3 1O16 1AL4 1O17 2AL3 1AL4 1O18 2AL3 2O16 1AL4 1O18 2AL3 2O15 !
!DIHEDRAL 1AL4 1O17 2AL3 2O16 1AL4 1O17 2AL3 2O15 1O18 2AL3 2O16 2AL4 1O18 2AL3 2O15 2AL4 !
!DIHEDRAL 1O17 2AL3 2O16 2AL4 1O17 2AL3 2O15 2AL4 !
!
!IC I J K L R(I(J/K))T(I(JK/KJ)) PHI T(JKL) R(KL)
IC 1O15 1AL4 1O17 2AL3 1.9214 94.50 -96.31 103.49 1.8881
IC 2AL3 1AL4 *1O17 1H3 1.8881 103.49 -123.39 113.99 0.9261
IC 2AL3 1AL4 *1O18 1H4 1.8885 103.49 -124.36 112.30 0.8850
IC 1O18 1O17 *2AL3 2O14 1.8885 76.51 40.12 165.92 1.9260
IC 2O14 1O17 *2AL3 2O16 1.9260 165.92 -133.05 97.17 1.9214
IC 2O14 1O17 *2AL3 2O15 1.9260 165.92 148.74 92.77 1.9255
IC 1O17 2AL3 2O15 2SI4 1.8881 92.77 -55.13 127.99 1.6343
IC 1O17 2AL3 2O14 2SI7 1.8881 165.92 -94.30 128.17 1.6324
PRES ALOX6 0.000 ! patch for making bonding between oxygen(1O6) and aluminium(2AL5) in mica [KAL2(ALSi3)O10(OH)2]2.
!originally -1.232 ! when mica unit is connected to X-axis.
! ! use in a patch statement
! ! follow with AUTOgenerate ANGLes DIHEdrals command
!GROUP ! 2SI3
!ATOM 1SI3 ISY1 1.100 ! /
!ATOM 1O5 IOY3 -0.783 ! 2O5 2O5
!ATOM 1O6 IOY2 -0.783 ! / changed /
!GROUP ! 2AL5 >>>>>>>> 2AL5
!ATOM 2AL5 IAYT2 0.800 ! 1SI3 / \ 1SI3 / \
!ATOM 2O4 IOY1 -0.783 ! / \ / 2O4 / \ / 2O4
!ATOM 2O5 IOY3 -0.783 ! 1O5 1O6 1O5 1O6 \
BOND 1O6 2AL5 ! 2SI2
!ANGLE 1SI3 1O6 2AL5 !
!DIHEDRAL 1O5 1SI3 1O6 2AL5 1O17 1SI3 1O6 2AL5 1SI3 1O6 2AL5 2O5 1SI3 1O6 2AL5 2O4 !
!DIHEDRAL 1O6 2AL5 2O5 2SI3 1O6 2AL5 2O4 2SI2 !
!
!IC I J K L R(I(J/K))T(I(JK/KJ)) PHI T(JKL) R(KL)
IC 1O5 1SI3 1O6 2AL5 1.6506 106.74 -160.89 139.86 1.6412
IC 1SI3 1O6 2AL5 2O15 1.6353 139.86 39.69 112.17 1.6483
IC 2O15 1O6 *2AL5 2O4 1.6483 112.17 120.94 106.99 1.6462
IC 2O4 1O6 *2AL5 2O5 1.6462 106.99 116.02 109.59 1.6418
IC 1O6 2AL5 2O4 2SI2 1.6412 106.99 -90.62 128.80 1.6436
IC 1O6 2AL5 2O5 2SI3 1.6412 109.59 143.62 128.16 1.6506
PRES ALOX7 0.000 ! patch for making bonding between aluminium(1AL6) and oxygen(2O19) in mica [KAL2(ALSi3)O10(OH)2]2.
!originally -1.232 ! when mica unit is connected to X-axis.
! ! use in a patch statement
! ! follow with AUTOgenerate ANGLes DIHEdrals command
!GROUP !
!ATOM 1AL6 IAYT2 0.800 ! 1O21 1O21
!ATOM 1O20 IOY3 -0.783 ! \ / \
!ATOM 1O21 IOY1 -0.783 ! 1AL6 changed 1SI5 1AL6
!GROUP ! / \ 2O20 >>>>>>> / \
!ATOM 2SI4 ISY1 1.100 ! 1O20 \ / 1O20 \ 2O20
!ATOM 2O19 IOY2 -0.783 ! 2O19---2SI4 / \ /
!ATOM 2O20 IOY3 -0.783 ! 1SI4 2O19---2SI4
BOND 1AL6 2O19 ! \
!ANGLE 1O20 1AL6 2O19 1O21 1AL6 2O19 1AL6 2O19 2SI4 ! 2O10
!DIHEDRAL 1SI4 1O20 1AL6 2O19 1O20 1AL6 2O19 2SI4 1AL6 2O19 2SI4 2O10 1AL6 2O19 2SI4 2O20 !
!DIHEDRAL 1SI5 1O21 1AL6 2O19 1O21 1AL6 2O19 2SI4 !
!
!IC I J K L R(I(J/K))T(I(JK/KJ)) PHI T(JKL) R(KL)
IC 1O20 1O9 *1AL6 2O19 1.6418 110.44 122.57 112.17 1.6412
IC 1O9 1AL6 2O19 2SI4 1.6483 112.17 -39.69 139.86 1.6353
IC 1AL6 2O19 2SI4 2O20 1.6412 139.86 160.89 106.74 1.6506
PRES AOX8 0.000 ! patch for making bonding between aluminium(1Al4) and oxygen(2O1) in kaolinite [Al2Si2O5(OH)4]2.
!originally 1.457 ! making bonding between aluminium(1Al4) and oxygen(2O13) in kaolinite [Al2Si2O5(OH)4]2.
! ! when kaolinite unit is connected to X-axis.
! ! use in a patch statement
! ! follow with AUTOgenerate ANGLes DIHEdrals command
!GROUP !
!ATOM 1Al4 IAY2 1.449 ! 1O13
!GROUP ! /
!ATOM 2Al1 IAY1 1.449 ! 2Al4
!ATOM 2O1 IOY7 -0.758 ! \
!ATOM 2O13 IOY4 -0.683 ! 1O1
BOND 1O1 2AL4 1O13 2AL4 !
!
!IC I J K L R(I(J/K))T(I(JK/KJ)) PHI T(JKL) R(KL)
! IC 1O15 1AL4 2O1 2AL1 1.9271 92.96 95.36 97.29 2.0652 ! 1015 1AL4 2O1 2AL
! IC 2AL1 1AL4 *2O1 2SI1 2.0652 97.29 -134.89 130.43 1.8100 ! 2AL1 1AL4 2O1 2SI1
! IC 2AL1 1AL4 *2O13 2H3 1.6567 117.09 163.37 109.52 1.1231 ! 2AL1 1AL4 2O13 2H3
! IC 1AL4 2O1 2SI1 2O3 2.0166 130.43 100.49 119.83 1.4202 ! 1AL4 2O1 2SI1 2O3
PRES SIOX1 0.000 ! patch for making bond between silicate(2Si1) and oxygen(1O10) in kaolinite [Al2Si2O5(OH)4]2.
!originally 0.000 ! when kaolinite unit is connected to X-axis.
! ! use in a patch statement
! ! follow with AUTOgenerate ANGLes DIHEdrals command
!GROUP !
!ATOM 1Si4 ISY2 1.100 ! 2O3
!ATOM 1O4 IOY2 -0.550 ! /
!ATOM 1O10 IOY3 -0.550 ! 1Si4 2Si1
!GROUP ! / \ / \
!ATOM 2Si1 ISY1 1.100 ! 1O4 \ / 2O4
!ATOM 2O3 IOY1 -0.550 ! \ /
!ATOM 2O4 IOY2 -0.550 ! 1O10
BOND 1O10 2Si1 !
!
!IC I J K L R(I(J/K))T(I(JK/KJ)) PHI T(JKL) R(KL)
IC 1O7 1SI4 1O10 2SI1 1.7427 112.21 -6.71 138.87 1.7052 ! 1O7 1SI4 1O10 2SI1
IC 1SI4 1O10 2SI1 2O1 1.5545 138.87 -4.80 99.61 1.8100 ! 1SI4 1O10 2SI1 2O3
IC 2O1 1O10 *2SI1 2O3 1.8100 99.61 -129.56 115.16 1.4202 ! 2O1 1O10 2SI1 2O3
IC 2O1 1O10 *2SI1 2O4 1.8100 99.61 113.39 100.05 1.7092 ! 2O1 1O10 2SI1 2O4
IC 1O10 2SI1 2O1 2AL1 1.7052 99.61 -154.04 116.78 2.0652 ! 1O10 2SI1 2O1 2AL1
IC 1O10 2SI1 2O4 2SI4 1.7052 100.05 -148.72 129.18 1.5650 ! 1O10 2SI1 2O4 2SI4
PRES SIOX2 0.000 ! patch for making bond between silicate(2Si2) and oxygen(1O9) in kaolinite [Al2Si2O5(OH)4]2.
!originally 0.000 ! when kaolinite unit is connected to X-axis.
! ! use in a patch statement
! ! follow with AUTOgenerate ANGLes DIHEdrals command
!GROUP !
!ATOM 1Si3 ISY1 1.100 ! 2O5
!ATOM 1O5 IOY3 -0.550 ! /
!ATOM 1O9 IOY2 -0.550 ! 1Si3 2Si2
!GROUP ! / \ / \
!ATOM 2Si2 ISY2 1.100 ! 1O5 \ / 2O3
!ATOM 2O3 IOY1 -0.550 ! \ /
!ATOM 2O5 IOY3 -0.550 ! 1O9
BOND 1O9 2Si2 !
!
!IC I J K L R(I(J/K))T(I(JK/KJ)) PHI T(JKL) R(KL)
IC 1O6 1SI3 1O9 1SI2 1.5555 100.33 -32.70 151.01 1.7356 ! 1O6 1SI3 1O9 2SI2
IC 1SI3 1O9 2SI2 2O2 1.6576 151.01 31.29 100.51 1.4571 ! 1SI3 1O9 2SI2 2O2
IC 2O2 1O9 *2SI2 2O3 1.4571 100.51 129.19 109.83 1.6469 ! 2O2 1O9 2SI2 2O3
IC 2O2 1O9 *2SI2 2O5 1.4571 100.51 -123.30 99.25 1.7174 ! 2O2 1O9 2SI2 2O5
IC 1O9 2SI2 2O2 2AL1 1.7356 100.51 141.24 125.95 2.0553 ! 1O9 2SI2 2O2 2AL1
PRES SIOX3 0.000 ! patch for making bonding between oxygen(1O2) and silicate(2SI1) in pyrophyllite [Al2Si4O10(OH)2]2.
!originally 0.000 ! when pyrophyllite unit is connected to X-axis.
! ! use in a patch statement
! ! follow with AUTOgenerate ANGLes DIHEdrals command
!GROUP !
!ATOM 1SI2 ISY1 1.100 ! 1O3 1O3
!ATOM 1O1 IOY3 -0.550 ! | |
!ATOM 1O2 IOY2 -0.550 ! 1SI2 changed 1SI2 2SI2
!ATOM 1O3 IOY1 -0.550 ! / \ >>>>>>>> / \ /
!GROUP ! 1O1 1O2 2O1 1O1 1O2 2O1
!ATOM 2SI1 ISY2 1.100 ! \ / \ /
!ATOM 2O1 IOY3 -0.550 ! 2SI1 2SI1
BOND 1O2 2SI1 !
!ANGLE 1SI2 1O2 2SI1 1O2 2SI1 2O1 !
!DIHEDRAL 1O1 1SI2 1O2 2SI1 1O3 1SI2 1O2 2SI1 1SI2 1O2 2SI1 2O1 1O2 2SI1 2O1 2SI2 !
!
!IC I J K L R(I(J/K))T(I(JK/KJ)) PHI T(JKL) R(KL)
IC 1O1 1SI2 1O2 2SI1 1.6160 108.34 -160.68 144.68 1.6024
IC 1SI2 1O2 2SI1 2O7 1.6066 144.68 41.88 110.82 1.6324
IC 2O7 1O2 *2SI1 2O1 1.6324 110.82 -121.53 111.49 1.6157
IC 1O2 2SI1 2O1 2SI2 1.6024 111.49 139.75 131.52 1.6160
IC 1O2 2SI1 2O7 2AL1 1.6024 110.82 -88.10 123.19 1.9217
PRES SIOX4 0.000 ! patch for making bonding between oxygen(1O4) and silicate(2SI4) in pyrophyllite [Al2Si4O10(OH)2]2.
!originally 0.000 ! when pyrophyllite unit is connected to X-axis.
! ! use in a patch statement
! ! follow with AUTOgenerate ANGLes DIHEdrals command
!GROUP !
!ATOM 1SI3 ISY2 1.100 ! 2O6 2O6
!ATOM 1O4 IOY3 -0.550 ! / /
!ATOM 1O5 IOY2 -0.550 ! 2SI4 changed 2SI4
!GROUP ! 1SI3 / \ >>>>>>>> 1SI3 / \
!ATOM 2SI4 ISY1 1.100 ! / \ / 2O5 / \ / 2O5
!ATOM 2O5 IOY2 -0.550 ! 1O5 1O4 1O5 1O4 \
!ATOM 2O6 IOY1 -0.550 ! 2SI3
BOND 1O4 2SI4 !
!ANGLE 1SI3 1O4 2SI4 1O4 2SI4 2O5 1O4 2SI4 2O6 !
!DIHEDRAL 1O5 1SI3 1O4 2SI4 1SI3 1O4 2SI4 2O6 1SI3 1O4 2SI4 2O5 1O4 2SI4 2O5 2SI3 !
!
!IC I J K L R(I(J/K))T(I(JK/KJ)) PHI T(JKL) R(KL)
IC 1O3 1SI3 1O4 2SI4 1.6176 108.78 -101.05 131.52 1.6160
IC 1SI3 1O4 2SI4 O215 1.6157 131.52 -30.46 108.79 1.6343
IC 2O15 1O4 *2SI4 2O5 1.6343 108.79 119.95 108.34 1.6066
IC 2O5 1O4 *2SI4 2O6 1.6066 108.34 121.62 109.19 1.6139
IC 1O4 2SI4 2O5 2SI3 1.6160 108.34 -160.68 144.68 1.6024
IC 1O4 2SI4 2O15 2AL3 1.6160 108.79 -6.80 127.99 1.9255
PRES SIOX5 0.000 ! patch for making bonding between silicate(1SI6) and oxygen(2O21) in pyrophyllite [Al2Si4O10(OH)2]2.
!originally 0.000 ! when pyrophyllite unit is connected to X-axis.
! ! use in a patch statement
! ! follow with AUTOgenerate ANGLes DIHEdrals command
!GROUP !
!ATOM 1SI6 ISY1 1.100 ! 1O20 2O21 1O20 2O21
!ATOM 1O19 IOY1 -0.550 ! \ / \ changed / \ / \
!ATOM 1O20 IOY2 -0.550 ! 1SI6 2SI7 >>>>>>>> 1SI7 1SI6 2SI7
!GROUP ! / \ / \
!ATOM 2SI7 ISY2 1.100 ! 1O19 2O20 1O19 2O20
!ATOM 2O20 IOY2 -0.550 ! |
!ATOM 2O21 IOY3 -0.550 ! 1SI5
BOND 1SI6 2O21 !
!ANGLE 1O20 1SI6 2O21 1O19 1SI6 2O21 1SI6 2O21 2SI7 !
!DIHEDRAL 1SI7 1O20 1SI6 2O21 1SI5 1O19 1SI6 2O21 1O20 1SI6 2O21 2SI7 1O19 1SI6 2O21 2SI7 !
!DIHEDRAL 1SI6 2O21 2SI7 2O20 !
!
!IC I J K L R(I(J/K))T(I(JK/KJ)) PHI T(JKL) R(KL)
IC 1O19 1O9 *1SI6 2O21 1.6139 108.65 118.77 108.79 1.6160
IC 1O9 1SI6 2O21 2SI7 1.6343 108.79 30.46 131.52 1.6157
IC 1SI6 2O21 2SI7 2O14 1.6160 131.52 -17.14 108.95 1.6324
PRES SIOX6 0.000 ! patch for making bonding between oxygen(1O1) and silicate(2SI2) in mica [KAL2(ALSi3)O10(OH)2]2.
!originally -0.233 ! when mica unit is connected to X-axis.
! ! use in a patch statement
! ! follow with AUTOgenerate ANGLes DIHEdrals command
!GROUP !
!ATOM 1SI1 ISY2 1.100 ! 2O4 2O4-2AL5
!ATOM 1O1 IOY3 -0.550 ! / /
!ATOM 1O3 IOY2 -0.550 ! 2SI2 changed 2SI2
!GROUP ! / \ >>>>>>> / \
!ATOM 2SI2 ISY1 1.100 ! 1SI1 / 2O3 1SI1 / 2O3-2SI1
!ATOM 2O3 IOY2 -0.550 ! / \ / / \ /
!ATOM 2O4 IOY1 -0.783 ! 1O3 1O1 1O3 1O1
BOND 1O1 2SI2 !
!ANGLE 1SI1 1O1 2SI2 !
!DIHEDRAL 1O3 1SI1 1O1 2SI2 1SI1 1O1 2SI2 2O3 1SI1 1O1 2SI2 2O4 1O1 2SI2 2O3 2SI1 !
!DIHEDRAL 1O1 2SI2 2O4 2AL5 !
!
!IC I J K L R(I(J/K))T(I(JK/KJ)) PHI T(JKL) R(KL)
IC 1O2 1SI1 1O1 2SI2 1.6462 107.29 -100.55 128.16 1.6506
IC 1SI1 1O1 2SI2 2O11 1.6418 128.16 -31.91 110.29 1.6489
IC 2O11 1O1 *2SI2 2O3 1.6489 110.29 122.52 106.74 1.6353
IC 2O3 1O1 *2SI2 2O4 1.6353 106.74 117.78 107.03 1.6436
IC 1O1 2SI2 2O3 2SI1 1.6506 106.74 -160.89 139.86 1.6412
IC 1O1 2SI2 2O4 2AL5 1.6506 107.03 100.64 128.80 1.6462
IC 1O1 2SI2 2O11 2AL3 1.6506 110.29 -150.62 123.65 1.9255
PRES SIOX7 0.000 ! patch for making bonding between oxygen(1O1) and silicate(2SI2) in montmorillonite KAL3Mg[Si4O10(OH)2]2.
!originally 0.000 ! when montmorillonite unit is connected to X-axis.
! ! use in a patch statement
! ! follow with AUTOgenerate ANGLes DIHEdrals command
!GROUP !
!ATOM 1SI1 ISY1 1.100 ! 2O3 2O3-1SI3
!ATOM 1O1 IOY2 -0.550 ! / /
!ATOM 1O2 IOY3 -0.550 ! 2SI2 changed 1O7 2SI2
!GROUP ! / \ >>>>>>> | / \
!ATOM 2SI2 ISY2 1.100 ! 1SI1 / 2O2 1SI1 / 2O2
!ATOM 2O2 IOY3 -0.550 ! / \ / / \ / \
!ATOM 2O3 IOY1 -0.550 ! 1O2 1O1 1O2 1O1 2SI1
BOND 1O1 2SI2 !
!ANGLE 1SI1 1O1 2SI2 1O1 2SI2 2O2 1O1 2SI2 2O3 !
!DIHEDRAL 1O7 1SI1 1O1 2SI2 1SI1 1O1 2SI2 2O3 1SI1 1O1 2SI2 2O2 1O1 2SI2 2O3 1SI3 !
!DIHEDRAL 1O1 2SI2 2O2 2SI1 1O2 1SI1 1O1 2SI2 !
!
!IC I J K L R(I(J/K))T(I(JK/KJ)) PHI T(JKL) R(KL)
IC 1O2 1SI1 1O1 2SI2 1.6506 106.74 160.89 139.86 1.6412
IC 1SI1 1O1 2SI2 2O8 1.6353 139.86 -39.69 112.17 1.6483
IC 2O8 1O1 *2SI2 2O3 1.6483 112.17 -120.94 106.99 1.6462
IC 2O3 1O1 *2SI2 2O2 1.6462 106.99 -116.02 109.59 1.6418
IC 1O1 2SI2 2O2 2SI1 1.6412 109.59 -143.62 128.16 1.6506
IC 1O1 2SI2 2O3 2SI3 1.6412 106.99 90.62 128.80 1.6436
PRES SIOX8 0.000 ! patch for making bonding between oxygen(1O5) and silicate(2SI3) in montmorillonite KAL3Mg[Si4O10(OH)2]2.
!originally 0.000 ! when montmorillonite unit is connected to X-axis.
! ! use in a patch statement
! ! follow with AUTOgenerate ANGLes DIHEdrals command
!GROUP !
!ATOM 1SI4 ISY2 1.100 ! 2O4 2O4-2SI4
!ATOM 1O4 IOY2 -0.550 ! / /
!ATOM 1O5 IOY3 -0.550 ! 2SI3 1O15 2SI3
!GROUP ! / \ changed | / \
!ATOM 2SI3 ISY1 1.100 ! 1SI4 / 2O3 >>>>>>>> 1SI4 / 2O3
!ATOM 2O3 IOY1 -0.550 ! / \ / / \ / \
!ATOM 2O4 IOY2 -0.550 ! 1O4 1O5 1O4 1O5 1SI2
BOND 1O5 2SI3 !
!ANGLE 1SI4 1O5 2SI3 1O5 2SI3 2O3 1O5 2SI3 2O4 !
!DIHEDRAL 1O15 1SI4 1O5 2SI3 1SI4 1O5 2SI3 2O4 1SI4 1O5 2SI3 2O3 1O5 2SI3 2O4 2SI4 !
!DIHEDRAL 1O5 2SI3 2O3 1SI2 1O4 1SI4 1O5 2SI3 !
!
!IC I J K L R(I(J/K))T(I(JK/KJ)) PHI T(JKL) R(KL)
IC 1O4 1SI4 1O5 2SI3 1.6412 109.59 -143.62 128.16 1.6506
IC 1SI4 1O5 2SI3 2O4 1.6418 128.16 -90.61 106.74 1.6353
IC 2O4 1O5 2SI3 2O11 1.6353 106.74 122.52 110.29 1.6489
IC 2O4 1O5 *2SI3 2O3 1.6353 106.74 -117.78 107.03 1.6436
IC 1O5 2SI3 2O3 2SI2 1.6506 107.03 -100.64 128.80 1.6462
IC 1O5 2SI3 2O4 2SI4 1.6506 106.74 160.89 139.86 1.6412
PRES SIOX9 0.000 ! patch for making bonding between silicate(1SI7) and oxygen(2O24) in montmorillonite KAL3Mg[Si4O10(OH)2]2.
!originally 0.000 ! when montmorillonite unit is connected to X-axis.
! ! use in a patch statement
! ! follow with AUTOgenerate ANGLes DIHEdrals command
!GROUP ! 1SI8
!ATOM 1SI7 ISY2 1.100 ! 2O24 \ 2O24
!ATOM 1O22 IOY1 -0.550 ! 1O23 / \ 2O23 1O23 / \ 2O23
!ATOM 1O23 IOY3 -0.550 ! \ / \ / \ / \ /
!GROUP ! 1SI7 2SI8 changed 1SI7 2SI8
!ATOM 2SI8 ISY1 1.100 ! / >>>>>>>> / |
!ATOM 2O23 IOY3 -0.550 ! 1O22 1O22 2O18
!ATOM 2O24 IOY2 -0.550 ! \
BOND 1SI7 2O24 ! 1SI6
!ANGLE 1O23 1SI7 2O24 1SI7 2O24 2SI8 1O22 1SI7 2O24 !
!DIHEDRAL 1SI8 1O23 1SI7 2O24 1O23 1SI7 2O24 2SI8 1SI7 2O24 2SI8 2O23 1SI7 2O24 2SI8 2O18 !
!DIHEDRAL 1SI6 1O22 1SI7 2O24 1O22 1SI7 2O24 2SI8 !
!
!IC I J K L R(I(J/K))T(I(JK/KJ)) PHI T(JKL) R(KL)
! IC 1O22 1O17 *1SI7 2O24 1.6462 110.18 119.08 112.17 1.6412
! IC 1O17 1SI7 2O24 2SI8 1.6483 112.17 39.69 139.86 1.6353
! IC 1SI7 2O24 2SI8 2O18 1.6412 139.86 -39.78 112.52 1.6489
PRES SIOX13 0.000 ! patch for making bonding between silicate(1SI7) and oxygen(2O24) in montmorillonite KAL3Mg[Si4O10(OH)2]2.
!originally 0.000 ! when montmorillonite unit is connected to Y-axis.
! ! use in a patch statement
! ! follow with AUTOgenerate ANGLes DIHEdrals command
BOND 1SI8 2O19 !
!ANGLE 1O23 1SI7 2O24 1SI7 2O24 2SI8 1O22 1SI7 2O24 !
!DIHEDRAL 1SI8 1O23 1SI7 2O24 1O23 1SI7 2O24 2SI8 1SI7 2O24 2SI8 2O23 1SI7 2O24 2SI8 2O18 !
!DIHEDRAL 1SI6 1O22 1SI7 2O24 1O22 1SI7 2O24 2SI8 !
!!
!!IC I J K L R(I(J/K))T(I(JK/KJ)) PHI T(JKL) R(KL)
! IC 1O22 1O17 *1SI7 2O24 1.6462 110.18 119.08 112.17 1.6412
! IC 1O17 1SI7 2O24 2SI8 1.6483 112.17 39.69 139.86 1.6353
! IC 1SI7 2O24 2SI8 2O18 1.6412 139.86 -39.78 112.52 1.6489
PRES SIOX10 0.000 ! patch for making bonding between silicate(1SI4) and oxygen(2O1) in cristobalite [(SiO2)4]3, silica.
!originally 0.000 ! patch for making bonding between oxygen(1O16) and silicate(2SI5) in cristobalite [(SiO2)4]3, silica.
! ! patch for making bonding between silicate(1SI12) and oxygen(2O18) in cristobalite [(SiO2)4]3, silica.
! ! when crisobalite unit is connected to X-axis.
! ! use in a patch statement
! ! follow with AUTOgenerate ANGLes DIHEdrals command
!GROUP !
!ATOM 1SI3 ISC4 1.100 !
!ATOM 1SI4 ISC4 1.100 !
!ATOM 1SI7 ISC4 1.100 ! 2O18
!ATOM 1SI8 ISC4 1.100 ! / \ 2O19
!ATOM 1SI11 ISC4 1.100 ! / \ /
!ATOM 1SI12 ISC4 1.100 ! / 2SI9-2O20
!ATOM 1O5 IOC23 -0.550 ! 1SI2 \
!ATOM 1O6 IOC23 -0.550 ! / 2O17
!ATOM 1O7 IOC23 -0.550 ! 1O23 /
!ATOM 1O8 IOC23 -0.550 ! 1O21 1O24 / 2SI6
!ATOM 1O12 IOC23 -0.550 ! \ | / 1O16 \
!ATOM 1O13 IOC23 -0.550 ! 1SI11 / \ 2O11
!ATOM 1O15 IOC23 -0.550 ! / / \ /
!ATOM 1O16 IOC23 -0.550 ! 1O22 1O16 2SI5
!ATOM 1O21 IOC23 -0.550 ! \ / \
!ATOM 1O22 IOC23 -0.550 ! 1SI8 2O9
!ATOM 1O23 IOC23 -0.550 ! / /
!ATOM 1O24 IOC23 -0.550 ! 1O15 2SI1
!GROUP ! \ / \
!ATOM 2SI1 ISC4 1.100 ! 1SI7 2O1 2O2
!ATOM 2SI5 ISC4 1.100 ! / \ /
!ATOM 2SI6 ISC4 1.100 ! 1O12 1O13 1O8 /
!ATOM 2SI9 ISC4 1.100 ! / | /
!ATOM 2O1 IOC23 -0.550 ! 1SI3 1SI4
!ATOM 2O2 IOC23 -0.550 ! / \ / |
!ATOM 2O9 IOC23 -0.550 ! O5 1O6 O7
!ATOM 2O11 IOC23 -0.550 !
!ATOM 2O17 IOC23 -0.550 !
!ATOM 2O18 IOC23 -0.550 !
!ATOM 2O19 IOC23 -0.550 !
!ATOM 2O20 IOC23 -0.550 !
BOND 1SI4 2O1 1O16 2SI5 1SI12 2O18 !
!
!IC I J K L R(I(J/K))T(I(JK/KJ)) PHI T(JKL) R(KL)
IC 1SI3 1O6 1SI4 2O1 1.6017 146.74 -68.68 109.81 1.6009
IC 2O1 1O6 *1SI4 1O7 1.6009 109.81 -119.19 108.08 1.6014
IC 1O6 1SI4 2O1 2SI1 1.6080 109.81 127.06 146.75 1.6086
IC 1SI4 2O1 2SI1 2O2 1.6009 146.75 51.21 111.50 1.6080
IC 1O16 2O9 *2SI5 2O11 1.5995 108.20 119.24 109.84 1.6012
PRES SIOX11 0.000 ! patch for making bonding between silicate(1SI4) and oxygen(2O3) in quartz (SiO2)6, silica.
!originally 0.000 ! when quartz unit is connected to X-axis.
! ! use in a patch statement
! ! follow with AUTOgenerate ANGLes DIHEdrals command
!GROUP !
!ATOM 1SI4 ISC4 1.100 ! 1O7 1SI5-1O7
!ATOM 1O6 IOC23 -0.550 ! \ \
!ATOM 1O7 IOC23 -0.550 ! 1SI4 changed 1SI4
!GROUP ! / \ >>>>>>> / \
!ATOM 2SI1 ISC4 1.100 ! 1O6 \ 1O6 \
!ATOM 2O3 IOC23 -0.550 ! 2O3 2O4 / 2O3 2O4
!ATOM 2O4 IOC23 -0.550 ! \ / 1SI3 \ /
BOND 1SI4 2O3 ! 2SI1 2SI1
! /
!ANGLE 1O6 1SI4 2O3 1SI4 2O3 2SI1 1O7 1SI4 2O3 ! 2O1
!DIHEDRAL 1SI3 1O6 1SI4 2O3 1O6 1SI4 2O3 2SI1 1SI5 1O7 1SI4 2O3 1O7 1SI4 2O3 2SI1 !
!DIHEDRAL 1SI4 2O3 2SI1 2O1 1SI4 2O3 2SI1 2O4 !
!IC I J K L R(I(J/K))T(I(JK/KJ)) PHI T(JKL) R(KL)
! IC 1SI3 1O6 1SI4 2O3 1.6235 143.76 102.64 92.15 1.7011 ! 1SI3 1O6 1SI4 2O3
! IC 2O3 1O6 *1SI4 1O7 1.7011 92.15 107.22 108.84 1.6189 ! 2O3 1O6 1*SI4 1O7
! IC 1O6 1SI4 2O3 2SI1 1.6385 92.15 -31.56 150.48 1.6354 ! 1O6 1SI4 2O3 2SI1
! IC 1SI4 2O3 2SI1 2O4 1.7011 150.48 -19.60 106.40 1.5430 ! 1SI4 2O3 2SI1 2O4
PRES AOSX1 0.000 ! patch for making bonding between aluminium(1AL2) and oxygen(2O11) in mica [KAL2(ALSi3)O10(OH)2]2.
!originally 1.832 ! patch for making bonding between oxygen(1O14) and silicate(2AL3) in mica [KAL2(ALSi3)O10(OH)2]2.
! ! patch for making bonding between silicate(1SI5) and oxygen(2O24) in mica [KAL2(ALSi3)O10(OH)2]2.
! ! when mica unit is connected to X-axis.
! ! use in a patch statement
! ! follow with AUTOgenerate ANGLes DIHEdrals command
!GROUP ! 2O24 2O24
!ATOM 1AL2 IAY2 1.448 ! 1O21 / \ 1O21 / \
!ATOM 1SI5 ISY1 1.100 ! \ / 2SI6 / \ / 2SI6
!ATOM 1O9 IOY5 -0.758 ! 1SI5 | 1AL 1SI5 |
!ATOM 1O14 IOY4 -0.758 ! | | | | |
!ATOM 1O21 IOY1 -0.783 ! 1O9 1O14 2O16 changed 1O9 1O14 2O16
!GROUP ! \ / \ / >>>>>>>> \ / \ /
!ATOM 2AL3 IAY1 1.449 ! 1AL2 2AL3 1AL2 2AL3
!ATOM 2SI2 ISY1 1.100 ! \ / \ /
!ATOM 2SI6 ISY2 1.100 ! 2O11 2O11
!ATOM 2O11 IOY7 -0.758 ! | |
!ATOM 2O16 IOY5 -0.758 ! 2SI2 2SI2
!ATOM 2O24 IOY3 -0.550 ! \
BOND 1AL2 2O11 1O14 2AL3 1SI5 2O24 ! 2O3
!ANGLE 1O9 1AL2 2O11 1AL2 2O11 2SI2 1AL2 2O11 2AL3 1AL2 1O14 2AL3 1O14 2AL3 2O11 !
!ANGLE 1O14 2AL3 2O16 1SI5 1O14 2AL3 1O14 1SI5 2O24 1SI5 2O24 2SI6 1O21 1SI5 2O24 !
!ANGLE 1SI5 2O24 2SI6 !
DIHEDRAL 1AL6 1O9 1AL2 2O11 1O9 1AL2 2O11 2SI2 1O9 1AL2 2O11 2AL3 1AL2 2O11 2SI2 2O3 !
DIHEDRAL 1AL2 2O11 2AL3 2O16 1O9 1AL2 1O14 2AL3 1AL2 1O14 2AL3 2O11 1AL2 1O14 2AL3 2O16 !
DIHEDRAL 1O14 2AL3 2O11 2SI2 1O14 2AL3 2O16 2SI6 1O21 1SI5 1O14 2AL3 1SI5 1O14 2AL3 2O11 !
DIHEDRAL 1SI5 1O14 2AL3 2O16 1AL6 1O21 1SI5 2O24 1O21 1SI5 2O24 2SI6 1SI5 2O24 2SI6 2O22 !
DIHEDRAL 1SI5 2O24 2SI6 2O16 1AL2 1O14 1SI5 2O24 1O14 1SI5 2O24 2SI6 !
!
!
!IC I J K L R(I(J/K))T(I(JK/KJ)) PHI T(JKL) R(KL)
IC 1O9 1O7 *1AL2 2O11 1.9456 78.35 97.84 92.77 1.9437
IC 1O7 1AL2 1O14 2AL3 1.9269 166.66 49.06 101.64 1.9437
IC 2AL3 1AL2 *1O14 1SI5 1.9437 101.64 -152.12 123.65 1.6489
IC 1AL2 1O14 1SI5 2O24 1.9255 123.65 150.62 110.29 1.6506
IC 2O24 1O14 *1SI5 1O21 1.6506 110.29 -117.86 110.04 1.6436
IC 2AL3 1AL2 *2O11 2SI2 1.9255 101.64 -150.61 127.50 1.6489
IC 1AL2 2O11 2SI2 2O3 1.9437 127.50 -124.95 112.52 1.6353
IC 2O11 1O14 *2AL3 2O16 1.9255 78.36 169.95 92.77 1.9269
PRES AOSX2 0.000 ! patch for making bonding between magnesium(1Mg1) and oxygen(2O11) in montmorillonite KAL3Mg[Si4O10(OH)2]2.
!originally 1.573 ! patch for making bonding between oxygen(1O14) and silicate(2AL2) in montmorillonite KAL3Mg[Si4O10(OH)2]2.
! ! patch for making bonding between silicate(1SI6) and oxygen(2O20) in montmorillonite KAL3Mg[Si4O10(OH)2]2.
! ! when montmorillonite unit is connected to X-axis.
! ! use in a patch statement
! ! follow with AUTOgenerate ANGLes DIHEdrals command
!GROUP !
!ATOM 1AL4 IAY1 1.098 ! 2O20 2O20 2O21
!ATOM 1SI6 ISY1 1.100 ! 1O22 / \ 1O22 / \ /
!ATOM 1O13 IOY9 -0.792 ! \ / 2SI5 \ / 2SI5
!ATOM 1O14 IOY7 -0.867 ! 1SI6 | 1SI6 |
!ATOM 1O22 IOY1 -0.550 ! | | changed | |
!GROUP ! 1O13 1O14 2O9 >>>>>>> 1O13 1O14 2O9
!ATOM 2AL2 IAY2 1.450 ! \ / \ / \ / \ /
!ATOM 2SI3 ISY1 1.100 ! 1Mg1 2AL2 1Mg1 2AL2
!ATOM 2SI5 ISY2 1.100 ! \ / \ /
!ATOM 2O9 IOY8 -0.758 ! 2O11 2O11
!ATOM 2O11 IOY4 -0.758 ! | |
!ATOM 2O20 IOY3 -0.550 ! 2SI3 2SI3-2O3
BOND 1AL4 2O11 1O14 2AL2 1SI6 2O20 !
!ANGLE 1O13 1AL4 2O11 1O14 1AL4 2O11 1AL4 2O11 2SI3 1AL4 1O14 2AL2 1SI6 1O14 2AL2 !
!ANGLE 1O14 2AL2 2O9 1O14 2AL2 2O11 1O14 1SI6 2O20 1O22 1SI6 2O20 1SI6 2O20 2SI5 !
!DIHEDRAL 1O13 1AL4 2O11 2SI3 1O13 1AL4 2O11 2AL2 1AL4 2O11 2SI3 2O3 1AL4 2O11 2AL2 2O9 !
!DIHEDRAL 1SI6 1O14 1AL4 2O11 1O14 1AL4 2O11 2SI3 1O13 1AL4 1O14 2AL2 1AL4 1O14 2AL2 2O9 !
!DIHEDRAL 1AL4 1O14 2AL2 2O11 1O14 2AL2 2O9 2SI5 1O14 2AL2 2O11 2SI3 1AL4 1O14 1SI6 2O20 !
!DIHEDRAL 1O14 1SI6 2O20 2SI5 1O22 1SI6 2O20 2SI5 1SI6 2O20 2SI5 2O21 1SI6 2O20 2SI5 2O9 !
!
!IC I J K L R(I(J/K))T(I(JK/KJ)) PHI T(JKL) R(KL)
IC 1O12 1O15 *1AL4 2O11 1.9206 94.75 92.95 92.77 1.9437
IC 1O15 1AL4 1O14 2AL2 1.9269 166.66 -49.06 101.64 1.9437
IC 2AL2 1AL4 *1O14 1SI6 1.9437 101.64 152.12 123.65 1.6489
IC 1O21 1O14 *1SI6 2O20 1.6353 112.52 119.07 110.29 1.6506
IC 2AL2 1AL4 *2O11 2SI3 1.9255 101.64 150.61 127.50 1.6489
IC 1AL4 2O11 2SI3 2O4 1.9437 127.50 124.95 112.52 1.6353
IC 2O8 1O14 *2AL2 2O12 1.9456 98.23 149.74 167.12 1.9166
IC 2O8 1O14 *2AL2 2O13 1.9456 98.23 -173.52 92.70 1.9206
PRES MOSX2 0.000 ! patch for making bonding between magnesium(1Mg1) and oxygen(2O11) in montmorillonite KAL3Mg[Si4O10(OH)2]2.
BOND 1MG4 2O11 1O14 2AL2 1SI6 2O20 !
!
!patch to expand y-axis
!
PRES ALOY1 0.000 ! patch for making bonding between aluminium(1Al3) and oxygen(2O7) in kaolinite [Al2Si2O5(OH)4]2.
!originally 1.457 ! making bonding between aluminium(1Al3) and oxygen(2O12) in kaolinite [Al2Si2O5(OH)4]2.
! ! when kaolinite unit is connected to Y-axis
! ! use in a patch statement
! ! follow with AUTOgenerate ANGLes DIHEdrals command
!GROUP ! 2AL4
!ATOM 1Al3 IAY1 1.449 ! / \
!GROUP ! 2O7 2O12
!GROUP ! \ /
!ATOM 2Al4 IAY2 1.449 ! 1AL3
!ATOM 2O7 IOY8 -0.758 ! / \
!ATOM 2O12 IOY5 -0.683 ! 1O6 1O17
BOND 1Al3 2O7 1Al3 2O12 !
!
!IC I J K L R(I(J/K))T(I(JK/KJ)) PHI T(JKL) R(KL)
IC 1O17 1O6 *1AL3 2O12 1.8459 75.71 -78.89 162.34 1.8018 ! 1O17 1O6 1AL3 2O12
IC 1O17 1O6 *1AL3 2O7 1.8459 75.71 -91.72 86.89 1.9695 ! 1O17 1O6 1AL3 2O7
IC 1O6 1AL3 2O7 2AL4 2.0664 86.89 172.56 97.71 1.9500 ! 1O6 1AL3 2O7 2AL4
IC 2AL4 1AL3 *2O7 2SI4 1.9500 97.71 144.93 136.86 1.7427 ! 2AL4 1AL3 2O7 2SI4
IC 2AL4 1AL3 *2O12 2H2 1.8048 109.85 173.39 127.89 1.0624 ! 2AL4 1AL3 2O12 2H2
PRES SIOY1 0.000 ! patch for making bond between silicate(1Si3) and oxygen(2O8) in kaolinite [Al2Si2O5(OH)4]2.
!originally 0.000 ! when kaolinite unit is connected to Y-axis.
! ! use in a patch statement
! ! follow with AUTOgenerate ANGLes DIHEdrals command
!GROUP !
!ATOM 1Si3 ISY1 1.100 ! 1O5
!ATOM 1O5 IOY3 -0.550 ! \
!ATOM 1O9 IOY2 -0.550 ! \
!GROUP ! 1Si3 2Si4
!ATOM 2Si4 ISY2 1.100 ! / \ / \
!ATOM 2O8 IOY1 -0.550 ! / \ / \
!ATOM 2O10 IOY3 -0.550 ! / \ / \
BOND 1Si3 2O8 ! 1O9 2O8 2O10
!
!IC I J K L R(I(J/K))T(I(JK/KJ)) PHI T(JKL) R(KL)
IC 1O5 1O6 *1SI3 2O8 1.7112 117.34 122.94 117.52 1.6103 ! 1O5 1O6 1SI3 2O8
IC 1O6 1SI3 2O8 2SI4 1.5555 117.52 -14.33 130.06 1.7016 ! 1O6 1SI3 2O8 2SI4
IC 1SI3 2O8 2SI4 2O7 1.6103 130.06 18.72 102.96 1.7427 ! 1SI3 2O8 2SI4 2O7
PRES SIOY2 0.000 ! patch for making bonding between oxygen(1O4) and silicate(2SI3) in tobermolite_11.
!originally -0.725 ! when tobermolite unit is connected to Y-axis.
! ! use in a patch statement
! ! follow with AUTOgenerate ANGLes DIHEdrals command
!GROUP ! 2O5
!ATOM 1SI2 ISC2 1.000 ! 1O1 1O4 / \
!ATOM 1O4 IOC12 -0.600 ! \ / \ 2O5 2SI3 2SI1
!ATOM 1O1 IOC12 -0.600 ! 1SI2 \ / changed / \
!GROUP ! 2SI3 >>>>>>> / 2O6
!ATOM 2SI3 ISC2 1.000 ! \ 1O4
!ATOM 2O5 IOC12 -0.600 ! 2O6 /
!ATOM 2O6 IOC13 -0.925 ! 1SI2
BOND 1O4 2SI3 ! / \
! 1O2 1O1
!ANGLE 1SI2 1O4 2SI3 1O4 2SI3 2O5 1O4 2SI3 2O6 !
!DIHEDRAL 1O1 1SI2 1O4 2SI3 1O2 1SI2 1O4 2SI3 1SI2 1O4 2SI3 2O5 1SI2 1O4 2SI3 2O6 !
!DIHEDRAL 1O4 2SI3 2O5 2SI1 !
!IC I J K L R(I(J/K))T(I(JK/KJ)) PHI T(JKL) R(KL)
IC 1O1 1SI2 1O4 2SI3 1.6461 101.02 178.08 140.10 1.6378 ! 1O1 1SI2 1O4 2SI3
IC 1SI2 1O4 2SI3 2O5 1.6387 140.10 -177.55 100.66 1.6502 ! 1SI2 1O4 2SI3 2O5
IC 2O5 1O4 *2SI3 2O6 1.6502 100.66 118.45 110.75 1.5973 ! 2O5 1O4 2*SI3 2O6
IC 2O5 1O4 *2SI3 2O7 1.6502 100.66 -119.41 110.39 1.6078 ! 2O5 1O4 2*SI3 2O7
IC 1O4 2SI3 2O5 2SI1 1.6378 100.66 139.58 135.33 1.6139 ! 1O4 2SI3 2O5 2SI1
PRES SIOY3 0.000 ! patch for making bonding between oxygen(1O16) and silicate(2SI5) in tobermolite_11.
!originally -0.725 ! when tobermolite unit is connected to Y-axis.
! ! use in a patch statement
! ! follow with AUTOgenerate ANGLes DIHEdrals command
!GROUP ! 2O10
!ATOM 1SI6 ISC2 1.000 ! 2O11 / \
!ATOM 1O13 IOC12 -0.600 ! / 2SI5 2SI4
!ATOM 1O16 IOC12 -0.600 ! 2SI5 changed / \
!GROUP ! / \ >>>>>>> / 2O11
!ATOM 2SI5 ISC2 1.000 ! 1SI6 / 2O10 1O16
!ATOM 2O10 IOC12 -0.600 ! / \ / /
!ATOM 2O11 IOC13 -0.925 ! 1O13 1O16 1SI6
BOND 1O16 2SI5 ! / \
! 1O15 1O13
!ANGLE 1SI6 1O16 2SI5 1O16 2SI5 2O10 1O16 2SI5 2O11 !
!DIHEDRAL 1O13 1SI6 1O16 2SI5 1O15 1SI6 1O16 2SI5 1SI6 1O16 2SI5 2O10 1SI6 1O16 2SI5 2O11 !
!DIHEDRAL 1O16 2SI5 2O10 2SI4 !
!IC I J K L R(I(J/K))T(I(JK/KJ)) PHI T(JKL) R(KL)
IC 1O13 1SI6 1O16 2SI5 1.6461 101.02 -178.08 140.10 1.6378 ! 1O13 1SI6 1O16 2SI5
IC 1SI6 1O16 2SI5 2O10 1.6387 140.10 177.55 100.66 1.6502 ! 1SI6 1O16 2SI5 2O10
IC 2O10 1O16 *2SI5 2O11 1.6502 100.66 -118.45 110.75 1.5973 ! 2O10 1O16 2*SI5 2O11
IC 2O10 1O16 *2SI5 2O12 1.6502 100.66 119.41 110.39 1.6078 ! 2O10 1O16 2*SI5 2O12
IC 1O16 2SI5 2O10 2SI4 1.6378 100.66 -139.58 135.33 1.6139 ! 1O16 2SI5 2O10 2SI4
PRES SIOY4 0.000 ! patch for making bonding between oxygen(1O30) and silicate(2SI7) in tobermolite_11.
!originally -0.625 ! when tobermolite unit is connected to Y-axis.
! ! use in a patch statement
! ! follow with AUTOgenerate ANGLes DIHEdrals command
!GROUP ! 2O25
!ATOM 1SI9 ISC3 1.000 ! 1O31 1O30 / \
!ATOM 1O30 IOC12 -0.600 ! \ / \ 2O25 2SI7 2SI8
!ATOM 1O31 IOC12 -0.500 ! 1SI9 \ / changed / \
!GROUP ! 2SI7 >>>>>>> / 2O24
!ATOM 2SI7 ISC2 1.000 ! \ 1O30
!ATOM 2O24 IOC13 -0.925 ! 2O24 /
!ATOM 2O25 IOC12 -0.600 ! 1SI9
BOND 1O30 2SI7 ! / \
! 1O31 1O28
!ANGLE 1SI9 1O30 2SI7 1O30 2SI7 2O24 1O30 2SI7 2O25 !
!DIHEDRAL 1O31 1SI9 1O30 2SI7 1O28 1SI9 1O30 2SI7 1SI9 1O30 2SI7 2O25 1SI9 1O30 2SI7 2O24 !
!DIHEDRAL 1O30 2SI7 2O25 2SI8 !
!IC I J K L R(I(J/K))T(I(JK/KJ)) PHI T(JKL) R(KL)
IC 1O28 1SI9 1O30 2SI7 1.6139 108.61 -81.14 136.15 1.6461 ! 1O28 1SI9 1O30 2SI7
IC 1SI9 1O30 2SI7 2O25 1.6107 136.15 -138.17 101.02 1.6387 ! 1SI9 1O30 2SI7 2O25
IC 2O25 1O30 *2SI7 2O23 1.6387 101.02 -118.20 112.51 1.6018 ! 2O25 1O30 2*SI7 2O23
IC 2O23 1O30 *2SI7 2O24 1.6018 112.51 -123.56 111.74 1.6013 ! 2O23 1O30 2*SI7 2O24
IC 1O30 2SI7 2O25 2SI8 1.6461 101.02 178.08 140.10 1.6378 ! 1O30 2SI7 2O25 2SI8
PRES SIOY5 0.000 ! patch for making bonding between oxygen(1O33) and silicate(2SI12) in tobermolite_11.
!originally -0.625 ! when tobermolite unit is connected to Y-axis.
! ! use in a patch statement
! ! follow with AUTOgenerate ANGLes DIHEdrals command
!GROUP ! 2O39
!ATOM 1SI10 ISC3 1.000 ! 2SI12--2O39 /
!ATOM 1O31 IOC12 -0.500 ! / \ 2SI12
!ATOM 1O33 IOC12 -0.600 ! / 2O37 / \
!GROUP ! 1O33 changed / 2O37-2SI11
!ATOM 2SI12 ISC2 1.000 ! / >>>>>>> 1O33
!ATOM 2O37 IOC12 -0.600 ! 1SI10 /
!ATOM 2O39 IOC13 -0.925 ! / 1SI10
BOND 1O33 2SI12 ! 1O31 / \
! 1O31 1O34
!ANGLE 1SI10 1O33 2SI12 1O33 2SI12 2O39 1O33 2SI12 2O37 !
!DIHEDRAL 1O31 1SI10 1O33 2SI12 1O34 1SI10 1O33 2SI12 1SI10 1O33 2SI12 2O39 1SI10 1O33 2SI12 2O37 !
!DIHEDRAL 1O33 2SI12 2O37 2SI11 !
!IC I J K L R(I(J/K))T(I(JK/KJ)) PHI T(JKL) R(KL)
IC 1O31 1SI10 1O33 2SI12 1.6023 107.93 -162.89 136.15 1.6461 ! 1O31 1SI10 1O33 2SI12
IC 1SI10 1O33 2SI12 2O37 1.6107 136.15 138.17 101.02 1.6387 ! 1SI10 1O33 2SI12 2O37
IC 2O37 1O33 *2SI12 2O38 1.6387 101.02 118.20 112.51 1.6018 ! 2O37 1O33 2*SI12 2O38
IC 2O37 1O33 *2SI12 2O39 1.6387 101.02 -118.23 111.74 1.6013 ! 2O37 1O33 2*SI12 2O39
IC 1O33 2SI12 2O37 2SI11 1.6461 101.02 -178.08 140.10 1.6378 ! 1O33 2SI12 2O37 2SI11
PRES SIOY6 0.000 ! patch for making bonding between silicate(1SI14) and oxygen(2O45)in tobermolite_11.
!originally -1.050 ! when tobermolite unit is connected to Y-axis.
! ! use in a patch statement
! ! follow with AUTOgenerate ANGLes DIHEdrals command
!GROUP ! 2O48
!ATOM 1SI14 ISC2 1.000 ! 2O45 /
!ATOM 1O50 IOC12 -0.600 ! / \ 2SI13
!ATOM 1O52 IOC13 -0.925 ! 1O50 / 2SI13 changed / \
!GROUP ! \ / \ >>>>>>>> 2O45 2O46
!ATOM 2SI13 ISC2 1.000 ! 1SI14 2O46 /
!ATOM 2O45 IOC12 -0.600 ! / /
!ATOM 2O46 IOC13 -0.925 ! 1O52 1SI14 1SI15
BOND 1SI14 2O45 ! / \ /
! 1O52 1O50
!ANGLE 1O52 1SI14 2O45 1O50 1SI14 2O45 1SI14 2O45 2SI13 !
!DIHEDRAL 1SI15 1O50 1SI14 2O45 1O50 1SI14 2O45 2SI13 1O52 1SI14 2O45 2SI13 1SI14 2O45 2SI13 2O48 !
!DIHEDRAL 1SI14 2O45 2SI13 2O46 !
!IC I J K L R(I(J/K))T(I(JK/KJ)) PHI T(JKL) R(KL)
IC 1SI15 1O50 1SI14 2O45 1.6107 136.15 -138.17 101.02 1.6387 ! 1SI15 1O50 1SI14 2O45
IC 2O45 1O50 *1SI14 1O51 1.6387 101.02 -118.20 112.51 1.6018 ! 2O45 1O50 1*SI14 1O51
IC 1O50 1SI14 2O45 2SI13 1.6461 101.02 178.08 140.10 1.6378 ! 1O50 1SI14 2O45 2SI13
IC 1SI14 2O45 2SI13 2O48 1.6387 140.10 -177.55 100.66 1.6502 ! 1SI14 2O45 2SI13 2O48
PRES SIOY7 0.000 ! patch for making bonding between silicate(1SI18) and oxygen(2O59)in tobermolite_11.
!originally -1.050 ! when tobermolite unit is connected to Y-axis.
! ! use in a patch statement
! ! follow with AUTOgenerate ANGLes DIHEdrals command
!GROUP ! 2O58
!ATOM 1SI18 ISC2 1.000 ! 1O56 /
!ATOM 1O55 IOC12 -0.600 ! / 2SI17
!ATOM 1O56 IOC13 -0.925 ! 1SI18 2O61 / \
!GROUP ! / \ / changed 2O59 2O61
!ATOM 2SI17 ISC2 1.000 ! 1O55 \ 2SI17 >>>>>>> /
!ATOM 2O59 IOC12 -0.600 ! \ / /
!ATOM 2O61 IOC13 -0.925 ! 2O59 1SI18 1SI16
BOND 1SI18 2O59 ! / \ /
! 1O56 1O55
!ANGLE 1O56 1SI18 2O59 1O55 1SI18 2O59 1SI18 2O59 2SI17 !
!DIHEDRAL 1SI16 1O55 1SI18 2O59 1O55 1SI18 2O59 2SI17 1O56 1SI18 2O59 2SI17 1SI18 2O59 2SI17 2O58 !
!DIHEDRAL 1SI18 2O59 2SI17 2O61 !
!IC I J K L R(I(J/K))T(I(JK/KJ)) PHI T(JKL) R(KL)
IC 1SI16 1O55 1SI18 2O59 1.6107 136.15 138.17 101.02 1.6387 ! 1SI16 1O55 1SI18 2O59
IC 2O59 1O55 *1SI18 1O56 1.6387 101.02 -118.23 111.74 1.6013 ! 2O59 1O55 1*SI18 1O56
IC 1O55 1SI18 2O59 2SI17 1.6461 101.02 -178.08 140.10 1.6378 ! 1O55 1SI18 2O59 2SI17
IC 1SI18 2O59 2SI17 2O58 1.6387 140.10 177.55 100.66 1.6502 ! 1SI18 2O59 2SI17 2O58
PRES SIOY8 0.000 ! patch for making bonding between oxygen(1O67) and silicate(2SI21) in tobermolite_11.
!originally -0.625 ! when tobermolite unit is connected to Y-axis.
! ! use in a patch statement
! ! follow with AUTOgenerate ANGLes DIHEdrals command
!GROUP ! 2O75 2O75
!ATOM 1SI19 ISC2 1.000 ! / /
!ATOM 1O67 IOC12 -0.600 ! 2SI21 2SI21
!ATOM 1O69 IOC13 -0.925 ! / \ / \
!GROUP ! 1O67 2O73 changed / 2O73-2SI20
!ATOM 2SI21 ISC3 1.000 ! / >>>>>>> 1O67
!ATOM 2O73 IOC12 -0.600 ! 1SI19 /
!ATOM 2O75 IOC12 -0.500 ! \ 1SI19
BOND 1O67 2SI21 ! 1O69 / \
! 1O67 1O70
!ANGLE 1SI19 1O67 2SI21 1O67 2SI21 2O75 1O67 2SI21 2O73 !
!DIHEDRAL 1O70 1SI19 1O67 2SI21 1O69 1SI19 1O67 2SI21 1SI19 1O67 2SI21 2O75 1SI19 1O67 2SI21 2O73 !
!DIHEDRAL 1O67 2SI21 2O73 2SI20 !
!IC I J K L R(I(J/K))T(I(JK/KJ)) PHI T(JKL) R(KL)
IC 1O68 1SI19 1O67 2SI21 1.6078 112.83 -102.78 135.33 1.6139 ! 1O68 1SI19 1O67 2SI21
IC 1SI19 1O67 2SI21 2O75 1.6502 135.33 -164.54 107.26 1.6023 ! 1SI19 1O67 2SI21 2O75
IC 2O75 1O67 *2SI21 2O73 1.6023 107.26 -116.40 108.61 1.6107 ! 2O75 1O67 2*SI21 2O73
IC 2O73 1O67 *2SI21 2O74 1.6107 108.61 -122.14 110.98 1.6548 ! 2O73 1O67 2*SI21 2O74
IC 1O67 2SI21 2O73 2SI20 1.6139 108.61 -81.14 136.15 1.6461 ! 1O67 2SI21 2O73 2SI20
IC 1O67 2SI21 2O75 2SI22 1.6139 107.26 120.05 174.07 1.6023 ! 1O67 2SI21 2O75 2SI22
IC 1O67 2SI21 2O74 2H37 1.6139 110.98 -139.33 116.07 0.9537 ! 1O67 2SI21 2O74 2H37
PRES SIOY9 0.000 ! patch for making bonding between oxygen(1O83) and silicate(2S22) in tobermolite_11.
!originally -0.300 ! when tobermolite unit is connected to Y-axis.
! ! use in a patch statement
! ! follow with AUTOgenerate ANGLes DIHEdrals command
!GROUP ! 2O77-2SI23
!ATOM 1SI24 ISC2 1.000 ! 1SI24 /
!ATOM 1O80 IOC12 -0.600 ! / \ 2SI22
!ATOM 1O83 IOC12 -0.600 ! 1O80 1O83 / \
!GROUP ! \ 2O77 / 2O75
!ATOM 2SI22 ISC3 1.000 ! \ / changed 1O83
!ATOM 2O75 IOC12 -0.500 ! 2SI22 >>>>>>> /
!ATOM 2O77 IOC12 -0.600 ! \ 1SI24
BOND 1O83 2SI22 ! 2O75 / \
! 1O80 1O81
!ANGLE 1SI24 1O83 2SI22 1O83 2SI22 2O77 1O83 2SI22 2O75 !
!DIHEDRAL 1O80 1SI24 1O83 2SI22 1O81 1SI24 1O83 2SI22 1SI24 1O83 2SI22 2O75 1SI24 1O83 2SI22 2O77 !
!DIHEDRAL 1O83 2SI22 2O77 2SI23 !
!IC I J K L R(I(J/K))T(I(JK/KJ)) PHI T(JKL) R(KL)
IC 1O80 1SI24 1O83 2SI22 1.6378 100.66 -139.58 135.33 1.6139 ! 1O80 1SI24 1O83 2SI22
IC 1SI24 1O83 2SI22 2O75 1.6502 135.33 164.54 107.26 1.6023 ! 1SI24 1O83 2SI22 2O75
IC 2O75 1O83 *2SI22 2O77 1.6023 107.26 116.40 108.61 1.6107 ! 2O75 1O83 2*SI22 2O77
IC 2O75 1O83 *2SI22 2O76 1.6023 107.26 -121.46 110.98 1.6548 ! 2O75 1O83 2*SI22 2O76
IC 1O83 2SI22 2O75 2SI21 1.6139 107.26 -120.05 174.07 1.6023 ! 1O83 2SI22 2O75 2SI21
IC 1O83 2SI22 2O77 2SI23 1.6139 108.61 81.14 136.15 1.6461 ! 1O83 2SI22 2O77 2SI23
IC 1O83 2SI22 2O76 2H38 1.6139 110.98 90.16 115.45 0.9549 ! 1O83 2SI22 2O76 2H38
PRES SIOY10 0.000 ! patch for making bond between oxygen(1O4) and silicate(2Si3) in cristobalite [(SiO2)4]3, silica.
!originally 0.000 ! when cristobalite unit is connected to Y-axis.
! ! use in a patch statement
! ! follow with AUTOgenerate ANGLes DIHEdrals command
!GROUP ! 2O5-2SI2
!ATOM 1SI2 ISC4 1.100 ! 2O5 /
!ATOM 1O2 IOC23 -0.550 ! 1O2 1O4 / 2SI3 2SI4
!ATOM 1O4 IOC23 -0.550 ! \ / \ / changed / \ /
!GROUP ! \ / 2SI4 >>>>>>>> / 2O6
!ATOM 2SI3 ISC4 1.100 ! 1SI2 \ 1O4
!ATOM 2O5 IOC23 -0.550 ! \ /
!ATOM 2O6 IOC23 -0.550 ! 2O6 1SI2
BOND 1O4 2Si3 ! / \
!ANGLE 1SI2 1O4 2SI3 1O4 2SI3 2O5 1O4 2SI3 2O6 ! 1O2 1O5
!DIHEDRAL 1O2 1SI2 1O4 2SI3 1O5 1SI2 1O4 2SI3 1SI2 1O4 2SI3 2O5 1SI2 1O4 2SI3 2O6 !
!DIHEDRAL 1O4 2SI3 2O5 2SI2 1O4 2SI3 2O6 2SI4 !
!
!IC I J K L R(I(J/K))T(I(JK/KJ)) PHI T(JKL) R(KL)
IC 1O2 1SI2 1O4 2SI3 1.6019 109.85 -68.57 146.82 1.6013
IC 1SI2 1O4 2SI3 2O13 1.6081 146.82 126.96 109.89 1.6079
IC 2O13 1O4 *2SI3 2O5 1.6079 109.89 -121.96 108.13 1.6091
IC 2O5 1O4 *2SI3 2O6 1.6091 108.13 -119.49 109.27 1.6017
IC 1O4 2SI3 2O5 2SI2 1.6013 108.13 172.18 146.74 1.6009
IC 1O4 2SI3 2O6 2SI4 1.6013 109.27 -114.52 146.74 1.6080
IC 1O4 2SI3 2O13 2SI7 1.6013 109.89 -68.66 146.78 1.6020
PRES SIOY11 0.000 ! patch for making bond between oxygen(1O10) and silicate(2Si6) in cristobalite [(SiO2)4]3, silica.
!originally 0.000 ! when cristobalite unit is connected to Y-axis.
! ! use in a patch statement
! ! follow with AUTOgenerate ANGLes DIHEdrals command
!GROUP ! 2O11-2SI5
!ATOM 1SI5 ISC4 1.100 ! 1O11 /
!ATOM 1O9 IOC23 -0.550 ! 1O10 / 2SI6 2SI7
!ATOM 1O10 IOC23 -0.550 ! / \ / changed / \ /
!GROUP ! / 2SI6 >>>>>>> / 2O12
!ATOM 2SI6 ISC4 1.100 ! 1SI5 \ 1O10
!ATOM 2O11 IOC23 -0.550 ! / \ /
!ATOM 2O12 IOC23 -0.550 ! / 2O12 1SI5
BOND 1O10 2Si6 ! 1O9 / \
!ANGLE 1SI5 1O10 2SI6 1O10 2SI6 2O11 1O10 2SI6 2O12 ! 1O11 1O9
!DIHEDRAL 1O11 1SI5 1O10 2SI6 1O9 1SI5 1O10 2SI6 1SI5 1O10 2SI6 2O11 1SI5 1O10 2SI6 2O12 !
!DIHEDRAL 1O10 2SI6 2O11 2SI5 1O10 2SI6 2O12 2SI7 !
!
!IC I J K L R(I(J/K))T(I(JK/KJ)) PHI T(JKL) R(KL)
IC 1O9 1SI5 1O10 2SI6 1.6088 111.51 51.28 146.78 1.6012
IC 1SI5 1O10 2SI6 2O12 1.6088 146.78 -114.51 109.30 1.6011
IC 2O12 1O10 *2SI6 2O17 1.6011 109.30 -118.52 109.84 1.6088
IC 2O12 1O10 *2SI6 2O11 1.6011 109.30 119.57 108.15 1.6088
IC 1O10 2SI6 2O11 2SI5 1.6012 108.15 172.15 146.78 1.6012
IC 1O10 2SI6 2O12 2SI7 1.6012 109.30 -114.48 146.77 1.6080
IC 1O10 2SI6 2O17 2SI9 1.6012 109.84 -68.67 146.78 1.6011
PRES SIOY12 0.000 ! patch for making bond between silicate(1Si8) and oxygen(2O14)in cristobalite [(SiO2)4]3, silica.
!ogininally 0.000 ! when cristobalite unit is connected to Y-axis.
! ! use in a patch statement
! ! follow with AUTOgenerate ANGLes DIHEdrals command
!GROUP !
!ATOM 1SI8 ISC4 1.100 ! 2SI7-2O12
!ATOM 1O15 IOC23 -0.550 ! 2O14 / \
!ATOM 1O16 IOC23 -0.550 ! 1O16 / \ 2O14 2O13
!GROUP ! \ / 2SI7 changed /
!ATOM 2SI7 ISC4 1.100 ! 1SI8 | >>>>>>> /
!ATOM 2O13 IOC23 -0.550 ! / 2O13 1SI8
!ATOM 2O14 IOC23 -0.550 ! 1O15 | \
BOND 1SI8 2O14 ! 1O15 1O16
! /
!ANGLE 1O15 1SI8 2O14 1O16 1SI8 2O14 1SI8 2O14 2SI7 ! 1SI7
!DIHEDRAL 1SI7 1O15 1SI8 2O14 1O15 1SI8 2O14 2SI7 1O16 1SI8 2O14 2SI7 1SI8 2O14 2SI7 2O12 !
!DIHEDRAL 1SI8 2O14 2SI7 2O13 !
!IC I J K L R(I(J/K))T(I(JK/KJ)) PHI T(JKL) R(KL)
IC 1SI7 1O15 1SI8 2O14 1.6010 146.77 172.27 108.18 1.6010
IC 2O14 1O15 *1SI8 1O22 1.6010 108.18 119.17 109.84 1.6020
IC 1O15 1SI8 2O14 2SI7 1.6086 108.18 4.99 146.77 1.6086
IC 1SI8 2O14 2SI7 2O12 1.6010 146.77 51.32 111.52 1.6080
PRES SIOY13 0.000 ! patch for making bond between silicate(1Si10) and oxygen(2O19)in cristobalite [(SiO2)4]3, silica.
!originally 0.000 ! when cristobalite unit is connected to Y-axis.
! ! use in a patch statement
! ! follow with AUTOgenerate ANGLes DIHEdrals command
!GROUP ! 2SI9-2O20
!ATOM 1SI10 ISC4 1.100 ! / \
!ATOM 1O20 IOC23 -0.550 ! 2O19 2O19 2O17
!ATOM 1O21 IOC23 -0.550 ! 1O20 / \ /
!GROUP ! \ / 2SI9 changed /
!ATOM 2SI9 ISC4 1.100 ! 1SI10 | >>>>>>> 1SI10
!ATOM 2O17 IOC23 -0.550 ! / 2O17 | \
!ATOM 2O19 IOC23 -0.550 ! 1O21 1O20 1O21-1SI11
BOND 1SI10 2O19 ! |
! 1SI9
!ANGLE 1O20 1SI10 2O19 1O21 1SI10 2O19 1SI10 2O19 2SI9 !
!DIHEDRAL 1SI9 1O20 1SI10 2O19 1O20 1SI10 2O19 2SI9 1SI11 1O21 1SI10 2O19 1O21 1SI10 2O19 2SI9 !
!DIHEDRAL 1SI10 2O19 2SI9 2O20 1SI10 2O19 2SI9 2O17 !
!IC I J K L R(I(J/K))T(I(JK/KJ)) PHI T(JKL) R(KL)
! IC 1SI9 1O20 1SI10 2O19 1.6013 146.80 172.20 108.15 1.6013
! IC 2O19 1O20 *1SI10 1O21 1.6013 108.15 -120.90 111.50 1.6080
! IC 1O20 1SI10 2O19 2SI9 1.6086 108.15 5.03 146.80 1.6086
! IC 1SI10 2O19 2SI9 2O17 1.6013 146.80 -68.61 109.83 1.6011
PRES SIOY14 0.000 ! patch for making bond between oxygen(1O24) and silicate(2Si12) in cristobalite [(SiO2)4]3, silica.
!originally 0.000 ! when cristobalite unit is connected to Y-axis.
! ! use in a patch statement
! ! follow with AUTOgenerate ANGLes DIHEdrals command
!GROUP !
!ATOM 1SI11 ISC4 1.100 ! 2SI11
!ATOM 1O23 IOC23 -0.550 ! 2O23 2O21 \
!ATOM 1O24 IOC23 -0.550 ! / \ / 2O23 2O22
!GROUP ! 2SI12 2SI11--2O24 \ /
!ATOM 2SI11 ISC4 1.100 ! / \ 2SI12
!ATOM 2SI12 ISC4 1.100 ! 1SI11 / 2O22 changed /
!ATOM 2O21 IOC23 -0.550 ! / \ / >>>>>>> /
!ATOM 2O22 IOC23 -0.550 ! 1O23 1O24 1O24
!ATOM 2O23 IOC23 -0.550 ! /
!ATOM 2O24 IOC23 -0.550 ! 1SI11
BOND 1O24 2SI12 ! / \
! 1O21 1O23
!ANGLE 1SI11 1O24 2SI12 1O24 2SI12 2O23 1O24 2SI12 2O22 !
!DIHEDRAL 1O21 1SI11 1O24 2SI12 1SI11 1O24 2SI12 2O22 1SI11 1O24 2SI12 2O23 1O23 1SI11 1O24 2SI12 !
!DIHEDRAL 1O24 2SI12 2O23 2SI11 !
!IC I J K L R(I(J/K))T(I(JK/KJ)) PHI T(JKL) R(KL)
! IC 1O22 1SI11 1O24 2SI12 1.6079 111.51 51.33 146.80 1.6013
! IC 1SI11 1O24 2SI12 2O23 1.6088 146.80 5.00 108.14 1.6088
! IC 1O24 2SI12 2O23 2SI11 1.6013 108.14 172.25 146.80 1.6013
PRES SIOY15 0.000 ! patch for making bonding between oxygen(1O8) and silicate(2SI2) in quartz (SiO2)6, silica.
!originally 0.000 ! when quartz unit is connected to Y-axis.
! ! use in a patch statement
! ! follow with AUTOgenerate ANGLes DIHEdrals command
!GROUP !
!ATOM 1SI5 ISC4 1.100 ! 2O4 2O4
!ATOM 1O7 IOC23 -0.550 ! / /
!ATOM 1O8 IOC23 -0.550 ! 2SI2 2SI2
!GROUP ! / \ changed / \
!ATOM 2SI2 ISC4 1.100 ! / 2O5 >>>>>>> / 2O5
!ATOM 2O4 IOC23 -0.550 ! 1O7 1O8 1O7 1O8
!ATOM 2O5 IOC23 -0.550 ! \ / \ /
BOND 1O8 2SI2 ! 1SI5 1SI5
!ANGLE 1SI5 1O8 2SI2 1O8 2SI2 2O4 1O8 2SI2 2O5 !
!DIHEDRAL 1O7 1SI5 1O8 2SI2 1O9 1SI5 1O8 2SI2 1SI5 1O8 2SI2 2O4 1SI5 1O8 2SI2 2O5 !
!DIHEDRAL 1O8 2SI2 2O4 2SI1 1O8 2SI2 2O5 2SI3 !
!
!IC I J K L R(I(J/K))T(I(JK/KJ)) PHI T(JKL) R(KL)
! IC 1O7 1SI5 1O8 2SI2 1.6223 110.46 -56.11 138.88 1.4411 ! 1O7 1SI5 1O8 2SI2
! IC 1SI5 1O8 2SI2 2O5 1.5584 138.88 131.65 96.04 1.5971 ! 1SI5 1O8 2SI2 2O5
! IC 2O5 1O8 *2SI2 2O4 1.5971 96.04 119.29 119.43 1.6087 ! 2O5 1O8 2*SI2 2O4
! IC 1O8 2SI2 2O4 2SI1 1.4411 119.43 -6.91 141.67 1.5430 ! 1O8 2SI2 2O4 2SI1
! IC 1O8 2SI2 2O5 2SI3 1.4411 96.04 115.41 144.04 1.6269 ! 1O8 2SI2 2O5 2SI3
PRES SIOY16 0.000 ! patch for making bonding between oxygen(1O23) and silicate(2SI4) in mica.
!originally -0.441 ! when mica unit is connected to Y-axis.
! ! use in a patch statement
! ! follow with AUTOgenerate ANGLes DIHEdrals command
!GROUP !
!ATOM 1SI6 ISY2 1.100 ! 2O20
!ATOM 1O22 IOY2 -0.550 ! /
!ATOM 1O23 IOY1 -0.550 ! 2SI4
!GROUP ! / \
!ATOM 2SI4 ISY1 1.100 ! / 2O10
!ATOM 2O10 IOY4 -0.758 ! 1O22 1O23
!ATOM 2O20 IOY3 -0.783 ! \ /
BOND 1O23 2SI4 ! 1SI6
!
!IC I J K L R(I(J/K))T(I(JK/KJ)) PHI T(JKL) R(KL)
IC 1O16 1SI6 1O23 2SI4 1.6483 110.18 -31.58 128.80 1.6436
IC 1SI6 1O23 2SI4 2O20 1.6462 128.80 -100.64 107.03 1.6506
IC 2O20 1O23 *2SI4 2O10 1.6506 107.03 119.86 110.04 1.6489
IC 2O10 1O23 *2SI4 2O19 1.6489 110.04 124.52 110.02 1.6353
IC 1O23 2SI4 2O10 2AL1 1.6436 110.04 -111.98 127.50 1.9437
PRES AOSY1 0.000 ! patch for making bonding between oxygen(1O6) and silicate(2SI1) in pyrophyllite [Al2Si4O10(OH)2]2.
!originally 3.166 ! patch for making bonding between aluminium(1AL4) and oxygen(2O7) in pyrophyllite [Al2Si4O10(OH)2]2.
! ! patch for making bonding between aluminium(1AL4) and oxygen(2O10) in pyrophyllite [Al2Si4O10(OH)2]2.
! ! patch for making bonding between oxygen(1O23) and silicate(2SI5) in pyrophyllite [Al2Si4O10(OH)2]2.
! ! when pyrophyllite unit is connected to Y-axis.
! ! use in a patch statement
! ! follow with AUTOgenerate ANGLes DIHEdrals command
!GROUP !
!ATOM 1AL4 IAY1 1.449 ! 1O23
!ATOM 1SI4 ISY1 1.100 ! / \
!ATOM 1SI8 ISY1 1.100 ! 1SI8 2SI5
!ATOM 1O6 IOY1 -0.550 ! | |
!ATOM 1O15 IOY7 -0.758 ! 1O16 2O10
!ATOM 1O16 IOY4 -0.758 ! \ / \
!ATOM 1O23 IOY2 -0.550 ! 1AL4 2AL1
!GROUP ! / \ /
!ATOM 2AL1 IAY2 1.449 ! 1O15 2O7
!ATOM 2SI1 ISY2 1.100 ! | |
!ATOM 2SI5 ISY2 1.100 ! 1SI4 2SI1
!ATOM 2O7 IOY8 -0.758 ! \ /
!ATOM 2O10 IOY5 -0.758 ! 1O6
BOND 1O6 2SI1 1AL4 2O7 1AL4 2O10 1O23 2SI5 !
!ANGLE 1SI4 1O6 2SI1 1O6 2SI1 2O7 1O15 1AL4 2O7 1O16 1AL4 2O7 1AL4 2O7 2SI1 !
!ANGLE 1AL4 2O10 2AL1 1AL4 2O10 2SI5 !
!DIHEDRAL 1O15 1SI4 1O6 2SI1 1SI4 1O6 2SI1 2O7 1O6 2SI1 2O7 2AL1 1SI4 1O15 1AL4 2O7 !
!DIHEDRAL 1SI4 1O15 1AL4 2O10 1O15 1AL4 2O7 2SI1 1O15 1AL4 2O7 2AL1 1O15 1AL4 2O10 2AL1 !
!DIHEDRAL 1O15 1AL4 2O10 2SI5 1AL4 2O7 2AL1 2O10 1SI8 1O16 1AL4 2O7 1SI8 1O16 1AL4 2O10 !
!DIHEDRAL 1O16 1AL4 2O7 2SI1 1O16 1AL4 2O7 2AL1 1O16 1AL4 2O10 2AL1 1O16 1AL4 2O10 2SI5 !
!DIHEDRAL 1AL4 2O7 2AL1 2O10 1AL4 2O10 2AL1 2O7 !
!
!IC I J K L R(I(J/K))T(I(JK/KJ)) PHI T(JKL) R(KL)
IC 1O16 1O15 *1AL4 2O10 1.9255 77.97 -49.05 163.68 1.9056
IC 1O16 1O15 *1AL4 2O7 1.9255 77.97 -97.62 91.61 1.9435
IC 1O15 1AL4 2O7 2AL1 1.9214 91.61 169.06 101.63 1.9217
IC 2AL1 1AL4 *2O7 2SI1 1.9217 101.63 150.49 128.01 1.6324
IC 1O6 2O7 *2SI1 2O1 1.6259 108.23 -116.28 108.95 1.6157
IC 2AL1 1AL4 *2O10 2SI5 1.9260 102.87 155.25 123.27 1.6324
IC 1O23 2O10 *2SI5 2O19 1.5770 109.69 -119.67 108.58 1.6176
PRES AOSY2 0.000 ! patch for making bonding between silicate(1SI3) and oxygen(2O2) in mica [KAL2(ALSi3)O10(OH)2]2.
!originally 0.732 ! patch for making bonding between oxygen(1O17) and silicate(2AL1) in mica [KAL2(ALSi3)O10(OH)2]2.
! ! patch for making bonding between aluminium(1AL4) and oxygen(2O10) in mica [KAL2(ALSi3)O10(OH)2]2.
! ! when mica unit is connected to Y-axis.
! ! use in a patch statement
! ! follow with AUTOgenerate ANGLes DIHEdrals command 2SI4-2O20
!GROUP ! /
!ATOM 1AL4 IAY2 1.448 ! 2O10 2O10
!ATOM 1SI3 ISY1 1.100 ! 1O16 / \ 1O16 / \
!ATOM 1O5 IOY3 -0.783 ! | / \ / | / \
!ATOM 1O16 IOY5 -0.758 ! 1AL4 2AL1 1AL3 1AL4 2AL1
!ATOM 1O17 IOY7 -0.758 ! \ / \ \ / \
!GROUP ! 1O17 2O7 changed 1O17 2O7
!ATOM 2AL1 IAY1 1.449 ! | | >>>>>>> | |
!ATOM 2SI1 ISY2 1.100 ! 1SI3 2SI1 1AL5 1SI3 2SI1
!ATOM 2O2 IOY1 -0.550 ! / \ / \ / \ / \
!ATOM 2O7 IOY8 -0.758 ! 1O5 \ / 1O5 \ / 2O1
!ATOM 2O10 IOY4 -0.758 ! 2O2 2O2
BOND 1O23 2SI4 1SI3 2O2 1O17 2AL1 1AL4 2O10 !
!ANGLE 1SI6 1O23 2SI4 1O23 2SI4 2O20 1O23 2SI4 2O19 1O23 2SI4 2O10
!ANGLE 1O5 1SI3 2O2 1SI3 2O2 2SI1 1O17 1SI3 2O2 1SI3 1O17 2AL1 1O17 2AL1 2O7 !
!ANGLE 1O17 2AL1 2O10 1AL4 1O17 2AL1 1O17 1AL4 2O10 1AL4 2O10 2AL1 1AL4 2O10 2SI4 !
!ANGLE 1O16 1AL4 2O10
!DIHEDRAL 1SI6 1O23 2SI4 2O20 1SI6 1O23 2SI4 2O19 1SI6 1O23 2SI4 2O10 !
!DIHEDRAL 1O24 1SI6 1O23 2SI4 1O22 1SI6 1O23 2SI4 1O16 1SI6 1O23 2SI4 !
!DIHEDRAL 1O23 2SI4 2O20 2AL6 1O23 2SI4 2O10 2AL1 1O23 2SI4 2O10 1AL4 !
!DIHEDRAL 1AL5 1O5 1SI3 2O2 1O5 1SI3 2O2 2SI1 1SI3 2O2 2SI1 2O1 1SI3 2O2 2SI1 2O7 !
!DIHEDRAL 1AL4 1O17 1SI3 2O2 1O17 1SI3 2O2 2SI1 1O5 1SI3 1O17 2AL1 1SI3 1O17 2AL1 2O7 !
!DIHEDRAL 1SI3 1O17 2AL1 2O10 1O17 2AL1 2O7 2SI1 1O17 2AL1 2O10 2SI4 1O16 1AL4 1O17 2AL1 !
!DIHEDRAL 1AL4 1O17 2AL1 2O7 1AL4 1O17 2AL1 2O10 1AL3 1O16 1AL4 2O10 1O16 1AL4 2O10 2SI4 !
!DIHEDRAL 1O16 1AL4 2O10 2AL1 1AL4 2O10 2SI4 2O20 1AL4 2O10 2AL1 2O7 1SI3 1O17 1AL4 2O10 !
!DIHEDRAL 1O17 1AL4 2O10 2SI4 1O17 1AL4 2O10 2AL1 !
!IC I J K L R(I(J/K))T(I(JK/KJ)) PHI T(JKL) R(KL)
IC 1O17 1O5 *1SI3 2O2 1.6489 110.29 -119.70 107.03 1.6436
IC 1O16 1O15 *1AL4 2O10 1.9456 78.35 50.05 166.66 1.9255
IC 1O5 1SI3 2O2 2SI1 1.6506 107.03 100.64 128.80 1.6462
IC 1SI3 2O2 2SI1 2O7 1.6436 128.80 31.58 110.18 1.6483
IC 2AL1 1AL4 *2O10 2SI4 1.9437 101.64 -152.12 123.65 1.6489
IC 1AL4 2O10 2SI4 2O19 1.9255 123.65 -90.32 112.52 1.6353
!original!
!PRES AOSY2 0.000 ! patch for making bonding between silicate(1SI3) and oxygen(2O2) in mica [KAL2(ALSi3)O10(OH)2]2.
!!originally 0.732 ! patch for making bonding between oxygen(1O17) and silicate(2AL1) in mica [KAL2(ALSi3)O10(OH)2]2.
!! ! patch for making bonding between aluminium(1AL4) and oxygen(2O10) in mica [KAL2(ALSi3)O10(OH)2]2.
!! ! when mica unit is connected to Y-axis.
!! ! use in a patch statement
!! ! follow with AUTOgenerate ANGLes DIHEdrals command 2SI4-2O20
!!GROUP ! /
!!ATOM 1AL4 IAY2 1.448 ! 2O10 2O10
!!ATOM 1SI3 ISY1 1.100 ! 1O16 / \ 1O16 / \
!!ATOM 1O5 IOY3 -0.783 ! | / \ / | / \
!!ATOM 1O16 IOY5 -0.758 ! 1AL4 2AL1 1AL3 1AL4 2AL1
!!ATOM 1O17 IOY7 -0.758 ! \ / \ \ / \
!!GROUP ! 1O17 2O7 changed 1O17 2O7
!!ATOM 2AL1 IAY1 1.449 ! | | >>>>>>> | |
!!ATOM 2SI1 ISY2 1.100 ! 1SI3 2SI1 1AL5 1SI3 2SI1
!!ATOM 2O2 IOY1 -0.550 ! / \ / \ / \ / \
!!ATOM 2O7 IOY8 -0.758 ! 1O5 \ / 1O5 \ / 2O1
!!ATOM 2O10 IOY4 -0.758 ! 2O2 2O2
!BOND 1SI3 2O2 1O17 2AL1 1AL4 2O10 !
!ANGLE 1O5 1SI3 2O2 1SI3 2O2 2SI1 1O17 1SI3 2O2 1SI3 1O17 2AL1 1O17 2AL1 2O7 !
!ANGLE 1O17 2AL1 2O10 1AL4 1O17 2AL1 1O17 1AL4 2O10 1AL4 2O10 2AL1 1AL4 2O10 2SI4 !
!ANGLE 1O16 1AL4 2O10 !
!DIHEDRAL 1AL5 1O5 1SI3 2O2 1O5 1SI3 2O2 2SI1 1SI3 2O2 2SI1 2O1 1SI3 2O2 2SI1 2O7 !
!DIHEDRAL 1AL4 1O17 1SI3 2O2 1O17 1SI3 2O2 2SI1 1O5 1SI3 1O17 2AL1 1SI3 1O17 2AL1 2O7 !
!DIHEDRAL 1SI3 1O17 2AL1 2O10 1O17 2AL1 2O7 2SI1 1O17 2AL1 2O10 2SI4 1O16 1AL4 1O17 2AL1 !
!DIHEDRAL 1AL4 1O17 2AL1 2O7 1AL4 1O17 2AL1 2O10 1AL3 1O16 1AL4 2O10 1O16 1AL4 2O10 2SI4 !
!DIHEDRAL 1O16 1AL4 2O10 2AL1 1AL4 2O10 2SI4 2O20 1AL4 2O10 2AL1 2O7 1SI3 1O17 1AL4 2O10 !
!DIHEDRAL 1O17 1AL4 2O10 2SI4 1O17 1AL4 2O10 2AL1 !
!!IC I J K L R(I(J/K))T(I(JK/KJ)) PHI T(JKL) R(KL)
! IC 1O17 1O5 *1SI3 2O2 1.6489 110.29 -119.70 107.03 1.6436
! IC 1O16 1O15 *1AL4 2O10 1.9456 78.35 50.05 166.66 1.9255
! IC 1O5 1SI3 2O2 2SI1 1.6506 107.03 100.64 128.80 1.6462
! IC 1SI3 2O2 2SI1 2O7 1.6436 128.80 31.58 110.18 1.6483
! IC 2AL1 1AL4 *2O10 2SI4 1.9437 101.64 -152.12 123.65 1.6489
! IC 1AL4 2O10 2SI4 2O19 1.9255 123.65 -90.32 112.52 1.6353
PRES AOSY3 0.000 ! patch for making bonding between oxygen(1O6) and silicate(2SI1) in montmorillonite KAL3Mg[Si4O10(OH)2]2.
!originally 1.959 ! patch for making bonding between aluminium(1AL3) and oxygen(2O7) in montmorillonite KAL3Mg[Si4O10(OH)2]2.
! ! patch for making bonding between oxygen(1O18) and aluminium(2AL1) in montmorillonite KAL3Mg[Si4O10(OH)2]2.
! ! patch for making bonding between silicate(1SI8) and oxygen(2O19) in montmorillonite KAL3Mg[Si4O10(OH)2]2.
! ! when montmorillonite unit is connected to Y-axis.
! ! use in a patch statement
! ! follow with AUTOgenerate ANGLes DIHEdrals command
!GROUP !
!ATOM 1AL3 IAY2 1.450 ! 1O23 2O19 1O23 2O19 2O21
!ATOM 1SI4 ISY2 1.100 ! \ / \ / \ / \ /
!ATOM 1SI8 ISY1 1.100 ! 1SI8 2SI5 1SI7 1SI8 2SI5
!ATOM 1O6 IOY1 -0.550 ! | | | |
!ATOM 1O15 IOY5 -0.867 ! 1O18 2O9 1O18 2O9
!ATOM 1O18 IOY7 -0.758 ! / \ / / \ /
!ATOM 1O23 IOY3 -0.550 ! 1AL3 2AL1 changed 1AL3 2AL1
!GROUP ! / \ / >>>>>>> / \ /
!ATOM 2AL1 IAY1 1.450 ! 1O15 2O7 1O15 2O7
!ATOM 2SI1 ISY1 1.100 ! | | | |
!ATOM 2SI5 ISY2 1.100 ! 1SI4 2SI1 1SI4 2SI1 2SI2
!ATOM 2O2 IOY3 -0.550 ! \ / \ / \ / \ /
!ATOM 2O7 IOY4 -0.758 ! \ / \ / \ / \ /
!ATOM 2O9 IOY8 -0.758 ! 1O6 2O2 1O4 1O6 2O2
!ATOM 2O19 IOY1 -0.550 !
BOND 1O6 2SI1 1AL3 2O7 1O18 2AL1 1SI8 2O19 !
!ANGLE 1SI4 1O6 2SI1 1O6 2SI1 2O2 1O6 2SI1 2O7 1O15 1AL3 2O7 1O18 1AL3 2O7 !
!ANGLE 1AL3 2O7 2AL1 1AL3 2O7 2SI1 1AL3 1O18 2AL1 1O18 2AL1 2O7 1O18 2AL1 2O9 !
!ANGLE 1SI8 1O18 2AL1 1O18 1SI8 2O19 1O23 1SI8 2O19 1SI8 2O19 2SI5 !
!DIHEDRAL 1O15 1SI4 1O6 2SI1 1SI4 1O6 2SI1 2O2 1SI4 1O6 2SI1 2O7 1O4 1SI4 1O6 2SI1 !
!DIHEDRAL 1O6 2SI1 2O7 2AL1 1O6 2SI1 2O2 2SI2 1SI4 1O15 1AL3 2O7 1O15 1AL3 2O7 2AL1 !
!DIHEDRAL 1O15 1AL3 2O7 2SI1 1AL3 2O7 2SI1 2O2 1AL3 2O7 2AL1 O9 1SI8 1O18 1AL3 2O7 !
!DIHEDRAL 1O18 1AL3 2O7 2SI1 1O18 1AL3 2O7 2AL1 1O15 1AL3 1O18 2AL1 1AL3 1O18 2AL1 2O7 !
!DIHEDRAL 1AL3 1O18 2AL1 2O9 1O18 2AL1 2O7 2SI1 1O18 2AL1 2O9 2SI5 1O23 1SI8 1O18 2AL1 !
!DIHEDRAL 1SI8 1O18 2AL1 2O7 1SI8 1O18 2AL1 2O9 1SI7 1O23 1SI8 2O19 1O23 1SI8 2O19 2SI5 !
!DIHEDRAL 1SI8 2O19 2SI5 2O9 1SI8 2O19 2SI5 2O21 1AL3 1O18 1SI8 2O19 1O18 1SI8 2O19 2SI5 !
!
!IC I J K L R(I(J/K))T(I(JK/KJ)) PHI T(JKL) R(KL)
IC 1O17 1O15 *1AL3 2O7 1.9269 78.35 -169.80 92.94 1.9255
IC 1O15 1AL3 1O18 2AL1 1.9456 98.23 -91.33 101.64 1.9255
IC 2AL1 1AL3 *1O18 1SI8 1.9255 101.64 -150.61 127.50 1.6489
IC 1O23 1O18 *1SI8 2O19 1.6506 110.29 117.86 110.04 1.6436
IC 2AL1 1AL3 *2O7 2SI1 1.9437 101.64 -152.12 123.65 1.6489
IC 1O6 2O7 *2SI1 2O2 1.6436 110.04 117.86 110.29 1.6506
IC 2O7 1O18 *2AL1 2O9 1.9437 78.36 -97.80 92.94 1.9456
IC 2O7 1O18 *2AL1 2O10 1.9437 78.36 169.01 94.73 1.9166
IC 1O18 2AL1 2O10 2H1 1.9255 94.73 137.15 116.19 0.9288
PRES MOSY3 0.000 ! patch for making bonding between oxygen(1O6) and silicate(2SI1) in montmorillonite KAL3Mg[Si4O10(OH)2]2.
BOND 1O6 2SI1 1AL3 2O7 1O18 2MG1 1SI8 2O19 !
!
!patch to connect Z-axis on the different layer.
!
PRES SIOZ1 0.000 ! patch for making bonding between silicate(1SI6) and oxygen(2O10) in quartz (SiO2)6, silica.
!originally 0.000 ! when quartz unit is connected to Z-axis.
! ! use in a patch statement
! ! follow with AUTOgenerate ANGLes DIHEdrals command
!GROUP !
!ATOM 1SI6 ISC4 1.100 ! 2SI5 2SI5-2O8 residue6_ residue8__ 2_2_2_QUAZ
!ATOM 1O11 IOC23 -0.550 ! / \ / \ _residue5 | _residue7 |
!ATOM 1O12 IOC23 -0.550 ! 2O10 2O7 2O10 2O7 | || | z
!GROUP !1O12 / 1O12 / |SIOZ1 SIOZ1||SIOZ1 |SIOZ1 | y
!ATOM 2SI5 ISC4 1.100 ! \ / changed \ / changed | || | | /
!ATOM 2O7 IOC23 -0.550 ! 1SI6 >>>>>>> 1SI6 >>>>>>> | residue2_|| residue4__| |/______x
!ATOM 2O10 IOC23 -0.550 ! / / |_residue1 |_residuei3
BOND 1SI6 2O10 ! 1O11 1O11-1SI4
!ANGLE 1O11 1SI6 2O10 1O12 1SI6 2O10 1SI6 2O10 2SI5 !
!DIHEDRAL 1SI4 1O11 1SI6 2O10 1O11 1SI6 2O10 2SI5 1O12 1SI6 2O10 2SI5 1SI6 2O10 2SI5 2O7 !
!DIHEDRAL 1SI6 2O10 2SI5 2O8 !
!
!IC I J K L R(I(J/K))T(I(JK/KJ)) PHI T(JKL) R(KL)
IC 1SI4 1O11 1SI6 2O10 1.6147 144.53 94.28 105.24 1.6759 ! 1SI4 1O11 1SI6 2O10
IC 2O10 1O11 *1SI6 1O12 1.6759 105.24 -115.12 111.63 1.5955 ! 2O10 1O11 1*SI6 1O12
IC 1O11 1SI6 2O10 2SI5 1.5539 105.24 7.88 147.88 1.6786 ! 1O11 1SI6 2O10 2SI5
IC 1SI6 2O10 2SI5 2O7 1.6759 147.88 59.48 116.54 1.6223 ! 1SI6 2O10 2SI5 2O7
PRES SIOZ2 0.000 ! patch for making bonding between silicate(1SI3) and oxygen(2O1) in quartz (SiO2)6, silica.
!originally 0.000 ! when quartz unit is connected to Z-axis.
! ! use in a patch statement
! ! follow with AUTOgenerate ANGLes DIHEdrals command
!GROUP !
!ATOM 1SI3 ISC4 1.100 ! 2SI1 2SI1-2O residue6 residue8 2_2_2_QUAZ
!ATOM 1O5 IOC23 -0.550 ! / \ / \ residue5 /residue7
!ATOM 1O6 IOC23 -0.550 ! 2O1 2O4 2O1 2O4 // z
!GROUP !1O6 / 1SI4-1O6 / SIOZ2//SIOZ2 | y
!ATOM 2SI1 ISC4 1.100 ! \ / changed \ / // | /
!ATOM 2O1 IOC23 -0.550 ! 1SI3 >>>>>>> 1SI3 residue2/ residue4 |/______x
!ATOM 2O4 IOC23 -0.550 ! / / residue1/ residue3
BOND 1SI3 2O1 ! 1O5 1SI2-1O5
!ANGLE 1O5 1SI3 2O1 1O6 1SI3 2O1 1SI3 2O1 2SI1 !
!DIHEDRAL 1SI2 1O5 1SI3 2O1 1SI4 1O6 1SI3 2O1 1O5 1SI3 2O1 2SI1 1O6 1SI3 2O1 2SI1 !
!DIHEDRAL 1SI3 2O1 2SI1 2O3 1SI3 2O1 2SI1 2O4 !
!
!IC I J K L R(I(J/K))T(I(JK/KJ)) PHI T(JKL) R(KL)
IC 1SI2 1O5 1SI3 2O1 1.5971 144.04 172.35 95.28 1.5822 ! 1SI2 1O5 1SI3 2O1
IC 2O1 1O5 *1SI3 1O6 1.5822 95.28 149.43 107.53 1.6235 ! 2O1 1O5 1*SI3 1O6
IC 1O5 1SI3 2O1 2SI1 1.6269 95.28 156.79 121.74 1.6249 ! 1O5 1SI3 2O1 2SI1
IC 1SI3 2O1 2SI1 2O4 1.5822 121.74 164.68 102.46 1.5430 ! 1SI3 2O1 2SI1 2O4
PRES SIOZ3 0.000 ! patch for making bonding between silicate(1SI3) and oxygen(2O2) in quartz (SiO2)6, silica.
!originally 0.000 ! when quartz unit is connected to Z-axis.
! ! use in a patch statement
! ! follow with AUTOgenerate ANGLes DIHEdrals command
!GROUP !
!ATOM 1SI3 ISC4 1.100 ! 2SI1 2SI1-2O1 residue6_ residue8__ 2_2_2_QUAZ
!ATOM 1O5 IOC23 -0.550 ! / \ / \ _residue5 | _residue7 |
!ATOM 1O6 IOC23 -0.550 ! 2O2 2O4 2O2 2O4 | || | z
!GROUP ! 1O6 / \ |SIOZ3 SIOZ3||SIOZ3 |SIOZ3 | y
!ATOM 2SI1 ISC4 1.100 ! \ / changed \ | || | | /
!ATOM 2O1 IOC23 -0.550 ! 1SI3 >>>>>>> 1O6-1SI3 | residue2_|| residue4__| |/______x
!ATOM 2O4 IOC23 -0.550 ! / / |_residue1 |_residuei3
BOND 1SI3 2O2 ! 1O5 1O5
!ANGLE 1O5 1SI3 2O2 1O6 1SI3 2O2 1SI3 2O2 2SI1 !
!DIHEDRAL 1SI2 1O5 1SI3 2O2 1O5 1SI3 2O2 2SI1 1O6 1SI3 2O2 2SI1 1SI3 2O2 2SI1 2O1 !
!DIHEDRAL 1SI3 2O2 2SI1 2O4 !
!
!IC I J K L R(I(J/K))T(I(JK/KJ)) PHI T(JKL) R(KL)
IC 1SI2 1O5 1SI3 2O2 1.5971 144.04 68.75 91.64 1.7848 ! 1SI2 1O5 1SI3 2O2
IC 2O2 1O5 *1SI3 1O6 1.7848 91.64 -106.97 107.53 1.6235 ! 2O2 1O5 1*SI3 1O6
IC 1O5 1SI3 2O2 2SI1 1.6269 91.64 74.79 160.92 1.6104 ! 1O5 1SI3 2O2 2SI1
IC 1SI3 2O2 2SI1 2O4 1.7848 160.92 10.19 116.22 1.5430 ! 1SI3 2O2 2SI1 2O4
PRES SIOZ4 0.000 ! patch for making bonding between silicate(1SI6) and oxygen(2O9) in quartz (SiO2)6, silica.
!originally 0.000 ! when quartz unit is connected to Z-axis.
! ! use in a patch statement
! ! follow with AUTOgenerate ANGLes DIHEdrals command
!GROUP !
!ATOM 1SI6 ISC4 1.100 ! 2SI5 2SI5-2O7 residue6 residue8 2_2_2_QUAZ
!ATOM 1O11 IOC23 -0.550 ! / \ / \ residue5 /residue7
!ATOM 1O12 IOC23 -0.550 ! 2O9 2O10 2O9 2O10 // z
!GROUP ! 1O12 / 1O12 / SIOZ4//SIOZ4 | y
!ATOM 2SI5 ISC4 1.100 ! \ / changed \ / // | /
!ATOM 2O9 IOC23 -0.550 ! 1SI6 >>>>>>> 1SI6 residue2/ residue4 |/______x
!ATOM 2O10 IOC23 -0.550 ! / / residue1/ residue3
BOND 1SI6 2O9 ! 1O11 1SI4-1O11
!ANGLE 1O11 1SI6 2O9 1O12 1SI6 2O9 1SI6 2O9 2SI5 !
!DIHEDRAL 1SI4 1O11 1SI6 2O9 1O11 1SI6 2O9 2SI5 1O12 1SI6 2O9 2SI5 1SI6 2O9 2SI5 2O7 !
!DIHEDRAL 1SI6 2O9 2SI5 2O10 !
!
!IC I J K L R(I(J/K))T(I(JK/KJ)) PHI T(JKL) R(KL)
IC 1SI4 1O11 1SI6 2O9 1.6147 144.53 -160.99 114.56 1.5527 ! 1SI4 1O11 1SI6 2O9
IC 2O9 1O11 *1SI6 1O12 1.5527 114.56 140.15 111.63 1.5955 ! 2O9 1O11 1*SI6 1O12
IC 1O11 1SI6 2O9 2SI5 1.5539 114.56 -179.36 163.80 1.6310 ! 1O11 1SI6 2O9 2SI5
IC 1SI6 2O9 2SI5 2O7 1.5527 163.80 149.96 105.89 1.6223 ! 1SI6 2O9 2SI5 2O7
PRES SIOZ5 0.000 ! patch for making bonding between silicate(1SI10) and oxygen(2O3) in quartz (SiO2)6, silica.
!originally 0.000 ! between silicate(1SI12) and oxygen(2O7) in quartz (SiO2)6, silica.
! ! when cristobalite unit is connected to Z-axis.
! ! use in a patch statement
! ! follow with AUTOgenerate ANGLes DIHEdrals command
!GROUP !
!ATOM 1SI9 ISC4 1.100 !
!ATOM 1SI10 ISC4 1.100 ! 2SI3 residue6_ residue8__ 2_2_2_CRIS
!ATOM 1SI11 ISC4 1.100 ! / \ _residue5 | _residue7 |
!ATOM 1SI12 ISC4 1.100 ! 2O2 2O5 2O6 2O8 | || | z
!ATOM 1O17 IOC23 -0.550 ! \ / \ / |SIOZ3 SIOZ3||SIOZ3 |SIOZ3 | y
!ATOM 1O18 IOC23 -0.550 ! 2SI2 2SI4 | || | | /
!ATOM 1O19 IOC23 -0.550 ! / \ | residue2_|| residue4__| |/______x
!ATOM 1O20 IOC23 -0.550 ! 2O3 2O7 |_residue1 |_residuei3
!ATOM 1O21 IOC23 -0.550 ! \ /
!ATOM 1O22 IOC23 -0.550 ! \ 1O21 1O24 /
!ATOM 1O23 IOC23 -0.550 ! \ / \ / / 2O2 2O5 2O6 2O8
!ATOM 1O24 IOC23 -0.550 ! 1SI10 1SI11 1SI12 \ / \ /
!GROUP ! / / \ / 2SI2 2SI4
!ATOM 2SI2 ISC4 1.100 ! 1O20 1O22 1O23 / \
!ATOM 2SI3 ISC4 1.100 ! | 2O3 2O7
!ATOM 2SI4 ISC4 1.100 ! 1O18-1SI9--1O19 changed \ /
!ATOM 2O2 IOC23 -0.550 ! | >>>>>>> \ 1O21 1O24 /
!ATOM 2O3 IOC23 -0.550 ! 1O17 \ / \ / /
!ATOM 2O5 IOC23 -0.550 ! 1SI10 1SI11 1SI12
!ATOM 2O6 IOC23 -0.550 ! / / \ /
!ATOM 2O7 IOC23 -0.550 ! 1O20 1O22 1O23
!ATOM 2O8 IOC23 -0.550 ! |
BOND 1SI10 2O3 1SI12 2O7 ! 1SI9
!ANGLE 1O20 1SI10 2O3 1O21 1SI10 2O3 1SI10 2O3 2SI2 1O23 1SI12 2O7 1SI12 2O7 2SI4 !
!DIHEDRAL 1SI9 1O20 1SI10 2O3 1SI11 1O21 1SI10 2O3 1O20 1SI10 2O3 2SI2 1O21 1SI10 2O3 2SI2 !
!DIHEDRAL 1SI10 2O3 2SI2 2O2 1SI10 2O3 2SI2 2O5 1SI11 1O23 1SI12 2O7 1O23 1SI12 2O7 2SI4 !
!DIHEDRAL 1SI12 2O7 2SI4 2O6 1SI12 2O7 2SI4 2O8 !
PRES SIOZ6 0.000 ! patch for making bonding between silicate(SI4) and oxygen(O3) in quartz (SiO2)6, silica.
BOND 1SI4 2O3
!
!IC I J K L R(I(J/K))T(I(JK/KJ)) PHI T(JKL) R(KL)
! IC 1SI3 1O6 1SI4 2O3 1.6013 146.80 -64.45 113.43 1.5661 ! 1SI9 1O20 1SI10 2O3
! IC 2O3 1O6 *1SI4 1O8 1.5661 113.43 115.75 111.50 1.6080 ! 2O3 1O20 1*SI10 1O21
! IC 1O20 1SI10 2O3 2SI2 1.6086 113.43 124.37 151.99 1.6091 ! 1O20 1SI10 2O3 2SI2
! IC 1SI10 2O3 2SI2 2O5 1.5661 151.99 -67.42 109.84 1.6009 ! 1SI10 2O3 2SI2 2O5
PRES SIOZ7 0.000 ! patch for making bonding between silicate(SI4) and oxygen(O3) in quartz (SiO2)6, silica.
BOND 1SI12 2OQ4 !
! IC SI9 O20 SI10 OT4 1.5661 151.99 -67.42 109.84 1.6009 ! 1SI10 2O3 2SI2 2O5
! IC SI11 O21 SI10 OT4 1.5661 151.99 -67.42 109.84 1.6009 ! 1SI10 2O3 2SI2 2O5
! IC O21 O20 *SI10 OT4 1.5661 113.43 115.75 111.50 1.6080 ! 2O3 1O20 1*SI10 1O21
!PRES SIOZ7 0.000 ! patch for making bonding between silicate(SI4) and oxygen(O3) in quartz (SiO2)6, silica.
!ATOM 1OQ4 IOC23 -0.550 !
!BOND 1SI10 1OQ4 1OQ4 2SI12!
! IC 1SI9 1O20 1SI10 1OQ4 1.5661 151.99 -67.42 109.84 1.6009 ! 1SI10 2O3 2SI2 2O5
! IC 1SI11 1O21 1SI10 1OQ4 1.5661 151.99 -67.42 109.84 1.6009 ! 1SI10 2O3 2SI2 2O5
! IC 1O21 1O20 *1SI10 1OQ4 1.5661 113.43 115.75 111.50 1.6080 ! 2O3 1O20 1*SI10 1O21
!
!IC I J K L R(I(J/K))T(I(JK/KJ)) PHI T(JKL) R(KL)
! IC 1SI11 1O23 1SI12 1OQ4 1.6013 146.80 -64.45 113.43 1.5661 ! 1SI9 1O20 1SI10 2O3
! IC 1O23 1SI12 1OQ4 2SI10 1.6086 113.43 124.37 151.99 1.6091 ! 1O20 1SI10 2O3 2SI2
! IC 2O21 2O21 *2SI10 1OQ4 1.5661 113.43 115.75 111.50 1.6080 ! 2O3 1O20 1*SI10 1O21
! IC 2SI9 2O20 2SI10 1OQ4 1.6013 146.80 -64.45 113.43 1.5661 ! 1SI9 1O20 1SI10 2O3
!
!patch to connect diagonal on the same layer.
!
PRES ALOD1 0.000 ! patch for making bonding between aluminium(1AL1) and oxygen(2O18) in mica [KAL2(ALSi3)O10(OH)2]2.
!originally 0.415 ! patch for making bonding between oxygen(1O18) and silicate(2AL4) in mica [KAL2(ALSi3)O10(OH)2]2.
! ! when mica unit is connected to diagonal.
! ! use in a patch statement
! ! follow with AUTOgenerate ANGLes DIHEdrals command
!GROUP !
!ATOM 1AL1 IAY1 1.449 ! 2H4 2H4
!ATOM 1O8 IOY9 -0.683 ! / 1SI4 / residue2 residue4
!ATOM 1O10 IOY4 -0.758 ! 2O18 | 2O18 2O16 y-axis \\
!ATOM 1H1 IHOY 0.200 ! 1O10 / \ changed 1O10 / \ / \ | \\
!GROUP ! \ / 2AL4 >>>>>>> \ / 2AL4 2AL3 | \\
!ATOM 2AL4 IAY2 1.448 ! 1AL1 / \ 1AL1 / \ / |---x-axis residue1 residue3
!ATOM 2O15 IOY8 -0.758 ! \ / 2O15 \ / 2O15
!ATOM 2O18 IOY6 -0.683 ! 1O8 1O8
!ATOM 2H4 IHOY 0.200 ! / /
BOND 1O8 2AL4 1AL1 2O18 ! 1H1 1H1
!ANGLE 1H1 1O8 2AL4 1O8 2AL4 2O16 1O8 2AL4 2O15 1AL1 1O8 2AL4 1O10 1AL1 2O18 !
!ANGLE 1AL1 2O18 2H4 1AL1 2O18 2AL4 1O8 1AL1 2O18 !
!DIHEDRAL 1H1 1O8 2AL4 2O15 1H1 1O8 2AL4 2O16 1O8 2AL4 2O15 2AL3 1O8 2AL4 2O16 2AL3 !
!DIHEDRAL 1O10 1AL1 1O8 2AL4 1AL1 1O8 2AL4 2O15 1AL1 1O8 2AL4 2O16 1SI4 1O10 1AL1 2O18 !
!DIHEDRAL 1O10 1AL1 2O18 2H4 1O10 1AL1 2O18 2AL4 1AL1 2O18 2AL4 2O16 1AL1 2O18 2AL4 2O15 !
!DIHEDRAL 1H1 1O8 1AL1 2O18 1O8 1AL1 2O18 2H4 1O8 1AL1 2O18 2AL4 !
!
!IC I J K L R(I(J/K))T(I(JK/KJ)) PHI T(JKL) R(KL)
IC 1O8 1O7 *1AL1 2O18 1.9166 92.93 37.36 167.28 1.9206
IC 1O7 1AL1 1O8 2AL4 1.9456 92.93 172.14 102.97 1.9206
IC 2AL4 1AL1 *1O8 1H1 1.9206 102.97 -128.19 116.19 0.9288
IC 2O18 1O8 *2AL4 2O16 1.9163 77.03 38.43 167.30 1.9456
IC 2O16 1O8 *2AL4 2O15 1.9456 167.30 56.44 94.75 1.9269
IC 2O15 1O8 *2AL4 2O17 1.9269 94.75 93.00 92.70 1.9437
IC 1O8 2AL4 2O17 2SI3 1.9206 92.70 -55.45 127.50 1.6489
IC 1O8 2AL4 2O15 2AL3 1.9206 94.75 -169.22 101.65 1.9456
IC 2AL4 1AL1 *2O18 2H4 1.9163 102.98 -128.17 116.19 0.9287
PRES ALOD2 0.000 ! patch for making bonding between aluminium(1AL3) and oxygen(2O10) in montmorillonite KAL3Mg[Si4O10(OH)2]2.
!originally 0.200 ! patch for making bonding between oxygen(1O16) and silicate(2AL1) in montmorillonite KAL3Mg[Si4O10(OH)2]2.
! ! when montmorillonite unit is connected to diagonal.
! ! use in a patch statement
! ! follow with AUTOgenerate ANGLes DIHEdrals command
!GROUP !
!ATOM 1AL3 IAY2 1.450 ! 2H1 2H1 2SI5 residue2 residue4
!ATOM 1O16 IOY6 -0.792 ! / 1SI7 / | y-axis //
!ATOM 1O17 IOY8 -0.867 ! 2O10 2O9 | 2O10 2O | //
!ATOM 1H4 IHOY 0.200 ! 1O17 / \ / 1O17 / \ / | //
!GROUP ! \ / 2AL1 \ / 2AL1 |---x-axis residue1 residue3
!ATOM 2AL1 IAY1 1.450 ! 1AL3 / changed 1AL3 / \
!ATOM 2O9 IOY8 -0.758 ! \ / >>>>>>>> \ / 2O7
!ATOM 2O10 IOY9 -0.683 ! 1O16 1O16 |
!ATOM 2H1 IHOY 0.200 ! / / 2SI1
BOND 1AL3 2O10 1O16 2AL1 ! 1H4 1H4
!ANGLE 1H4 1O16 2AL1 1O16 2AL1 2O9 1O16 2AL1 2O7 1AL3 1O16 2AL1 1O17 1AL3 2O10 !
!ANGLE 1AL3 2O10 1H1 1AL3 2O10 2AL1 1O16 2AL3 2O10 !
!DIHEDRAL 1H4 1O16 2AL1 2O9 1H4 1O16 2AL1 2O7 1O16 2AL1 2O9 2SI5 1O16 2AL1 2O7 2SI1 !
!DIHEDRAL 1O17 1AL3 1O16 2AL1 1AL3 1O16 2AL1 2O9 1AL3 1O16 2AL1 2O7 1SI7 1O17 1AL3 2O10 !
!DIHEDRAL 1O17 1AL3 2O10 2H1 1O17 1AL3 2O10 2AL1 1AL3 2O10 2AL1 2O9 1AL3 2O10 2AL1 2O7 !
!DIHEDRAL 1H4 1O16 1AL3 2O10 1O16 1AL3 2O10 2H1 1O16 1AL3 2O10 2AL1 !
!
!IC I J K L R(I(J/K))T(I(JK/KJ)) PHI T(JKL) R(KL)
IC 1O16 1O15 *1AL3 2O10 1.9166 92.93 -37.33 167.30 1.9206
IC 1O15 1AL3 1O16 2AL1 1.9456 92.93 -172.14 102.97 1.9206
IC 2AL1 1AL3 *1O16 1H4 1.9206 102.97 128.19 116.19 0.9288
IC 2O10 1O16 *2AL1 2O9 1.9166 77.03 -38.42 167.30 1.9456
IC 2O9 1O16 *2AL1 2O8 1.9456 167.30 -56.44 94.75 1.9269
IC 2O8 1O16 *2AL1 2O7 1.9269 94.75 -93.00 92.70 1.9437
IC 1O16 2AL1 2O7 2SI1 1.9206 92.70 55.45 127.50 1.6489
IC 1O16 2AL1 2O8 2AL2 1.9206 94.75 169.22 101.65 1.9456
IC 2AL1 1AL3 *2O10 2H1 1.9166 102.97 128.18 116.20 0.9288
PRES MGOD2 0.000 ! patch for making bonding between aluminium(1AL3) and oxygen(2O10) in montmorillonite KAL3Mg[Si4O10(OH)2]2.
BOND 1AL3 2O10 1O16 2MG1 !
PRES SIOD1 0.000 ! patch for making bonding between oxygen(1O24) and silicate(2SI5) in pyrophyllite [Al2Si4O10(OH)2]2.
!originally -0.208 ! when pyrophyllite unit is connected to diagonal.
! ! use in a patch statement
! ! follow with AUTOgenerate ANGLes DIHEdrals command
!GROUP !
!ATOM 1SI5 ISY2 1.100 ! 2O24-2SI8 1SI6 residue2 residue4
!ATOM 1O10 IOY5 -0.758 ! / \ \ y-axis \
!ATOM 1O19 IOY1 -0.550 ! 1O19 / 2O22 1O19 | \
!GROUP ! \ / changed \ | \
!ATOM 2SI8 ISY1 1.100 ! 1SI5 >>>>>>>> 1SI5 |---x-axis residue1 residue3
!ATOM 2O22 IOY1 -0.550 ! | / \
!ATOM 2O24 IOY3 -0.550 ! 1O10 1O10 \
BOND 1SI5 2O24 ! / 2O24-2SI8
! 1AL1 \
!ANGLE 1O10 1SI5 2O24 1O19 1SI5 2O24 1SI5 2O24 2SI8 ! 2O22
!DIHEDRAL 1AL1 1O10 1SI5 2O24 1SI6 1O19 1SI5 2O24 1O10 1SI5 2O24 2SI8 1O19 1SI5 2O24 2SI8 !
!DIHEDRAL 1SI5 2O24 2SI8 2O22 !
!
!IC I J K L R(I(J/K))T(I(JK/KJ)) PHI T(JKL) R(KL)
IC 1AL1 1O10 1SI5 2O24 1.9260 128.17 -124.45 110.38 1.6546
IC 2O24 1O10 *1SI5 1O19 1.6546 110.38 118.01 108.58 1.6176
IC 1O10 1SI5 2O24 2SI8 1.6324 110.38 -43.16 144.60 1.6066
IC 1SI5 2O24 2SI8 2O16 1.6546 144.60 42.98 110.32 1.6343
!PRES SIOD2 0.000 ! patch for making bonding between silicate(1SI1) and oxygen(2O8) in cristobalite [(SiO2)4]3.
!originally 0.000 ! when cristobalite unit is connected to diagonal.
! ! use in a patch statement
! ! follow with AUTOgenerate ANGLes DIHEdrals command
!GROUP !
!ATOM 1SI1 ISC4 1.100 ! 2O8 2O6
!ATOM 1O1 IOC23 -0.550 ! / \ / residue2 residue4
!ATOM 1O2 IOC23 -0.550 ! 1O1 / 2SI4 y-axis \
!GROUP ! \ / | \
!ATOM 2SI4 ISC4 1.100 ! 1SI1 | \
!ATOM 2O6 IOC23 -0.550 ! / |---x-axis residue1 residue3
!ATOM 2O8 IOC23 -0.550 ! 1O2
!BOND 1SI1 2O8 !
!
!IC I J K L R(I(J/K))T(I(JK/KJ)) PHI T(JKL) R(KL)
! IC 1O6 1SI4 1O8 2SI1 1.6080 111.46 51.36 146.83 1.6013
! IC 1SI4 1O8 2SI1 2O2 1.6075 146.83 126.85 109.86 1.6080
! IC 2O2 1O8 *2SI1 2O9 1.6080 109.86 118.56 109.29 1.6011
! IC 2O2 1O8 *2SI1 2O1 1.6080 109.86 -121.91 108.15 1.6086
! IC 1O8 2SI1 2O2 2SI2 1.6013 109.86 -68.64 146.83 1.6019
! IC 1O8 2SI1 2O9 2SI5 1.6013 109.29 -114.49 146.78 1.6088
PRES SIOD2 0.000 ! patch for making bonding between silicate(1O8) and oxygen(2SI1) in cristobalite [(SiO2)4]3.
! when cristobalite unit is connected to diagonal on same plane.
! use in a patch statement
! follow with AUTOgenerate ANGLes DIHEdrals command
!
! 1SI4
! 2O8 2O6 / | \
! / \ / 1O6 1O7 1O8 residue2 residue4
! 1O1 / 2SI4 \ y-axis \
! \ / changed \ | \
! 1SI1 >>>>>>> 2SI1 2SI2 | \
! / | \ / |---x-axis residue1 residue3
! 1O2 2O1 2O2
! \
! 2SI4
BOND 1O8 2SI1 !
!ANGLE 1SI4 1O8 2SI1 1O8 2SI1 2O1 1O8 2SI1 2O2 !
!DIHEDRAL 1O6 1SI4 1O8 2SI1 1SI4 1O8 2SI1 2O1 1SI4 1O8 2SI1 2O2 !
!DIHEDRAL 1O8 2SI1 2O1 2SI4 1O8 2SI1 2O2 2SI2 !1O7 1SI4 1O8 2SI1 !
PRES SIOD3 0.000 ! patch for making bonding between oxygen(1O12) and silicate(2SI2) in quartz (SiO2)6, silica.
!originally 0.000 ! when quartz unit is connected to diagonal.
! ! use in a patch statement
! ! follow with AUTOgenerate ANGLes DIHEdrals command
!GROUP !
!ATOM 1SI6 ISC4 1.100 ! 2O4 2O4-2SI1
!ATOM 1O11 IOC23 -0.550 ! / /
!ATOM 1O12 IOC23 -0.550 ! 2SI2 changed 2SI2 y-axis residue2 residue4
!GROUP ! / \ >>>>>>> / \ | /
!ATOM 2SI2 ISC4 1.100 ! 1SI6 / 2O8 1SI6 / 2O5 | /
!ATOM 2O4 IOC23 -0.550 ! / \ / / \ / \ |---x-axis residue1 residue3
!ATOM 2O8 IOC23 -0.550 ! 1O11 1O12 1O11 1O12 2SI3
BOND 1O12 2SI2 !
!ANGLE 1SI6 1O12 2SI2 1O12 2SI2 2O4 1O12 2SI2 2O5 !
!DIHEDRAL 1O11 1SI6 1O12 2SI2 1SI6 1O12 2SI2 2O4 1SI6 1O12 2SI2 2O5 1O12 2SI2 2O4 2SI1 !
!DIHEDRAL 1O12 2SI2 2O5 2SI3 !
!
!IC I J K L R(I(J/K))T(I(JK/KJ)) PHI T(JKL) R(KL)
! IC 1SI4 1O11 1SI6 2O10 1.6147 144.53 94.28 105.24 1.6759 ! 1SI4 1O11 1SI6 2O10
! IC 2O10 1O11 *1SI6 1O12 1.6759 105.24 -115.12 111.63 1.5955 ! 2O10 1O11 1*SI6 1O12
! IC 1O11 1SI6 2O10 2SI5 1.5539 105.24 7.88 147.88 1.6786 ! 1O11 1SI6 2O10 2SI5
! IC 1SI6 2O10 2SI5 2O7 1.6759 147.88 59.48 116.54 1.6223 ! 1SI6 2O10 2SI5 2O7
!
!
!tpatch for terminal patch. Normally, terminal of unit cell is connected to the other unit cell to expand large scale.
!
PRES KAOHX1 -0.758 ! 1O7 O7
GROUP ! | |
ATOM SI4 ISY2 1.100 ! 1SI4 >>>>>> SI4
ATOM O4 IOY2 -0.550 ! / | / |
ATOM O7 IOY8 -0.758 ! 1O4 1O10 O4 O10
ATOM O10 IOY3 -0.750 ! |
ATOM H10 IHOK 0.200 ! H10
BOND O10 H10 !
! KAOL_terminal patch
!IC I J K L R(I(J/K))T(I(JK/KJ)) PHI T(JKL) R(KL)
IC O7 SI4 O10 H10 1.7304 110.40 180.00 120.00 1.0600
PRES KAOHX2 -0.758 ! 1O6 O6
GROUP ! | |
ATOM SI3 ISY1 1.100 ! 1SI3 >>>>>> SI3
ATOM O5 IOY3 -0.550 ! / | / |
ATOM O6 IOY7 -0.758 ! 1O5 1O9 O5 O9
ATOM O9 IOY2 -0.750 ! |
ATOM H11 IHOK 0.200 ! H11
BOND O9 H11 !
! KAOL_terminal patch
!IC I J K L R(I(J/K))T(I(JK/KJ)) PHI T(JKL) R(KL)
IC O6 SI3 O9 H11 1.7315 112.50 180.00 151.01 1.0600
PRES KAOHX3 0.000 ! 1O3 O3 2O3
GROUP ! / / /
ATOM SI1 ISY1 1.650 ! 1SI1 >>>>>> H12 SI1 compare 1Si4 2Si1
ATOM O3 IOY1 -0.550 ! \ \ / \ / \ / \
ATOM O4 IOY2 -0.550 ! 1O4 O19 O4 1O4 \ / 2O4
ATOM O19 IOY3 -0.750 ! \ /
ATOM H12 IHOK 0.200 ! 1O10
BOND SI1 O19 O19 H12 !
! KAOL_terminal patch
!IC I J K L R(I(J/K))T(I(JK/KJ)) PHI T(JKL) R(KL)
IC O3 O1 *SI1 O19 1.7262 110.00 -120.00 110.30 1.7430
IC O1 SI1 O19 H12 1.7315 110.30 180.00 138.87 1.0600
PRES KAOHX4 0.000 ! 1O5 O5
GROUP ! / /
ATOM SI2 ISY2 1.650 ! 1SI2 >>>>>> SI2
ATOM O3 IOY1 -0.550 ! \ / \
ATOM O5 IOY3 -0.550 ! 1O3 O20 O3
ATOM O20 IOY2 -0.750 ! /
ATOM H13 IHOK 0.200 ! H13
BOND SI2 O20 O20 H13 !
! KAOL_terminal patch
!IC I J K L R(I(J/K))T(I(JK/KJ)) PHI T(JKL) R(KL)
IC O2 SI2 O20 H13 1.7304 112.20 180.00 151.01 1.0600
IC O3 O2 *SI2 O20 1.7283 110.20 120.00 112.20 1.7230
IC O2 SI2 O20 H13 1.7304 112.20 180.00 151.01 1.0600
PRES KAOHY1 -0.758 ! 1O7 O7
GROUP ! | |
ATOM SI4 ISY2 1.100 ! 1SI4 >>>>>> SI4
ATOM O4 IOY2 -0.550 ! / | / |
ATOM O7 IOY8 -0.758 ! 1O4 1O8 O4 O8
ATOM O8 IOY1 -0.750 ! |
ATOM H9 IHOK 0.200 ! H9
BOND O8 H9 !
! KAOL_terminal patch
!IC I J K L R(I(J/K))T(I(JK/KJ)) PHI T(JKL) R(KL)
IC O7 SI4 O8 H9 1.7304 110.20 180.00 120.00 0.9300
PRES KAOHY2 1.100! H14
GROUP ! |
ATOM SI3 ISY1 1.100! O21
ATOM O21 IOY1 -0.200! SI3 >>>>> |
ATOM H14 IHOK 0.200! SI3
BOND SI3 O21 O21 H14 !
! KAOL_terminal patch
!IC I J K L R(I(J/K))T(I(JK/KJ)) PHI T(JKL) R(KL)
IC O5 O6 *SI3 O21 1.7430 110.30 120.00 110.00 1.7262
IC O6 SI3 O21 H14 1.7315 110.00 180.00 129.85 0.9290
PRES PYOHX1 0.000 !from PYOHX2
GROUP !
ATOM SI2 ISY1 1.100 ! 1SI2 >>>>>>> 1SI2
ATOM O1 IOY3 -0.550 ! / \ / \
ATOM O2 IOY2 -0.550 ! 1O1 1O2 1O1 1O2-H5
ATOM H5 IHOY 0.000 !
BOND O2 H5 !
! pyrophyllite_terminal patch
!IC I J K L R(I(J/K))T(I(JK/KJ)) PHI T(JKL) R(KL)
IC O1 SI2 O2 H5 1.6160 108.34 -160.68 144.68 0.9300
PRES PYOHX2 0.000 !from PYOHX3
GROUP !
ATOM SI3 ISY2 1.100 ! 1SI3 >>>>>>> SI3
ATOM O3 IOY1 -0.550 ! / \ / \
ATOM O4 IOY3 -0.550 ! 1O3 1O4 O3 O4-H6
ATOM H6 IHOY 0.000 !
BOND O4 H6 !
! pyrophyllite_terminal patch
!IC I J K L R(I(J/K))T(I(JK/KJ)) PHI T(JKL) R(KL)
IC O3 SI3 O4 H6 1.6176 108.78 -101.06 131.52 0.9300
PRES PYOHX3 1.650 !from PYOHX6
GROUP ! SI6 SI6
ATOM SI5 ISY2 1.100 ! / /
ATOM SI6 ISY1 1.100 ! O19 >>>>>> O19
ATOM O19 IOY1 -0.550 ! / /
ATOM O25 IOY3 0.000 ! SI5 SI5
ATOM H7 IHOY 0.000 ! \
BOND SI5 O25 O25 H7 ! O25-H7
! pyrophyllite_terminal patch
!IC I J K L R(I(J/K))T(I(JK/KJ)) PHI T(JKL) R(KL)
IC SI6 O19 SI5 O25 1.6139 131.75 88.88 108.02 1.6256
IC O19 SI5 O25 H7 1.6176 108.02 -161.17 144.65 0.9300
PRES PYOHX4 1.650 !PYOHX7
GROUP ! O26-H8
ATOM SI5 ISY2 1.100 ! /
ATOM O19 IOY1 -0.550 ! 1SI6 1SI6
ATOM SI6 ISY1 1.100 ! / /
ATOM O26 IOY3 0.000 ! 1O19 >>>>>>> 1O19
ATOM H8 IHOY 0.000 ! \ \
BOND SI6 O26 O26 H8 ! 1SI5 1SI5
! pyrophyllite_terminal patch
!IC I J K L R(I(J/K))T(I(JK/KJ)) PHI T(JKL) R(KL)
IC SI5 O19 SI6 O26 1.6176 131.75 -100.67 109.19 1.6159
IC O19 SI6 O26 H8 1.6139 109.19 148.89 131.53 0.9300
PRES PYOHX5 1.650 !from PYOHX1
GROUP ! H9
ATOM SI1 ISY2 1.100 ! \
ATOM SI2 ISY1 1.100 ! O1 O27 O1
ATOM O1 IOY3 -0.550 ! / \ >>>>>> \ / \
ATOM O27 IOY2 0.000 ! SI1 SI2 SI1 SI2
ATOM H9 IHOY 0.000 !
BOND SI1 O27 O27 H9 !
! pyrophyllite_terminal patch
!IC I J K L R(I(J/K))T(I(JK/KJ)) PHI T(JKL) R(KL)
IC SI2 O1 SI1 O27 1.6160 131.52 139.75 111.49 1.6024
IC O1 SI1 O27 H9 1.6157 111.49 -79.65 144.68 0.9300
PRES PYOHX6 1.650 !from PYOHX4
GROUP ! SI4 SI4
ATOM SI3 ISY2 1.100 ! \ >>>>>>> / \
ATOM SI4 ISY1 1.100 ! O5 H10-O28 O5
ATOM O5 IOY2 -0.550 ! \ \
ATOM O28 IOY3 0.000 ! SI3 SI3
ATOM H10 IHOY 0.000 !
BOND SI4 O28 O28 H10 !
! pyrophyllite_terminal patch
!IC I J K L R(I(J/K))T(I(JK/KJ)) PHI T(JKL) R(KL)
IC SI3 O5 SI4 O28 1.6024 144.68 -160.68 108.34 1.6160
IC O5 SI4 O28 H10 1.6066 108.34 89.49 131.52 0.9300
PRES PYOHX7 0.000 !from PYOHX8
GROUP !
ATOM SI7 ISY2 1.100 !
ATOM O20 IOY2 -0.550 ! 1O21 1O20 >>>>>> H11-O21 O20
ATOM O21 IOY3 -0.550 ! \ / \ /
ATOM H11 IHOY 0.000 ! 1SI7 SI7
BOND O21 H11 !
! pyrophyllite_terminal patch
!IC I J K L R(I(J/K))T(I(JK/KJ)) PHI T(JKL) R(KL)
IC O20 SI7 O21 H11 1.6024 111.49 -139.75 131.52 0.9300
PRES PYOHY1 1.650 ! /SI2 /SI2
GROUP ! 1O1 1O1
ATOM SI1 ISY2 1.100 ! / /
ATOM SI2 ISY1 1.100 ! 1SI1 >>>>>> 1SI1
ATOM O1 IOY3 -0.550 ! |
ATOM O29 IOY1 0.000 ! O29
ATOM H12 IHOY 0.000 ! |
BOND SI1 O29 O29 H12 ! H12
! pyrophyllite_terminal patch
!IC I J K L R(I(J/K))T(I(JK/KJ)) PHI T(JKL) R(KL)
IC SI2 O1 SI1 O29 1.6160 131.52 -100.48 108.09 1.6211
IC O1 SI1 O29 H12 1.6157 108.09 150.09 131.42 0.9300
PRES PYOHY2 -0.208 !from PYOHX5
GROUP ! 1O19 1O19
ATOM SI5 ISY2 1.100 ! / /
ATOM O10 IOY5 -0.758 ! 1SI5 >>>>>> 1SI5
ATOM O19 IOY1 -0.550 ! \ / \
ATOM O30 IOY2 0.000 ! 1O10 O29 1O10
ATOM H13 IHOY 0.000 ! /
BOND SI5 O30 O30 H13 ! H11
! pyrophyllite_terminal patch
!IC I J K L R(I(J/K))T(I(JK/KJ)) PHI T(JKL) R(KL)
IC SI6 O19 SI5 O30 1.6200 131.75 -150.13 109.12 1.5984
IC O19 SI5 O30 H13 1.6176 109.12 100.86 131.05 0.9300
PRES PYOHY3 0.000 ! 1O5 O5 from PYOHY2
GROUP ! | |
ATOM SI4 ISY1 1.100 ! 1SI4 SI4
ATOM O6 IOY1 -0.550 ! / >>>>>> /
ATOM O5 IOY2 -0.550 ! O6 O6
ATOM H14 IHOY 0.000 ! |
BOND O6 H14 ! H14
! pyrophyllite_terminal patch
!IC I J K L R(I(J/K))T(I(JK/KJ)) PHI T(JKL) R(KL)
IC O5 SI4 O6 H14 1.6066 111.51 -140.74 131.42 0.9300
PRES PYOHY4 0.000 !from PYOHY3 H13
GROUP ! /
ATOM SI8 ISY1 1.100 ! O23 >>>>>> O23
ATOM O23 IOY2 -0.550 ! / /
ATOM O22 IOY1 -0.550 ! SI8 SI8
ATOM H15 IHOY 0.000 ! | |
BOND O23 H15 ! O22 O22
! pyrophyllite_terminal patch
!IC I J K L R(I(J/K))T(I(JK/KJ)) PHI T(JKL) R(KL)
IC O22 SI8 O23 H15 1.6139 109.19 149.465 131.05 0.9300
PRES PYOHY5 0.000 !from PYOHY4 H14
GROUP ! \
ATOM SI8 ISY1 1.100 ! O24 >>>>>> O24
ATOM O22 IOY1 -0.550 ! \ \
ATOM O24 IOY3 -0.550 ! SI8 SI8
ATOM H16 IHOY 0.000 ! | |
BOND O24 H16 ! O22 O22
! pyrophyllite_terminal patch
!IC I J K L R(I(J/K))T(I(JK/KJ)) PHI T(JKL) R(KL)
IC O22 SI8 O24 H16 1.6139 111.51 -78.55 144.65 0.9300
PRES MIOHX1 0.000 !
GROUP ! O3 O1 O3 O1-H5
ATOM SI1 ISY2 1.100 ! \ / >>>>> \ /
ATOM O1 IOY3 -0.550 ! SI1 SI1
ATOM O3 IOY2 -0.550 !
ATOM H5 IHOY 0.000 !
BOND O1 H5 !
! mica_terminal patch
!IC I J K L R(I(J/K))T(I(JK/KJ)) PHI T(JKL) R(KL)
IC O3 SI1 O1 H5 1.6412 109.59 143.62 128.16 0.9300
PRES MIOHX2 -0.466 !
GROUP ! SI3 SI3 H6
ATOM SI3 ISY1 1.100 ! / \ >>>>>> / \ /
ATOM O5 IOY3 -0.783 ! O5 O6 O5 O6
ATOM O6 IOY2 -0.783 !
ATOM H6 IHOY 0.000 !
BOND O6 H6 !
! mica_terminal patch
!IC I J K L R(I(J/K))T(I(JK/KJ)) PHI T(JKL) R(KL)
IC O5 SI3 O6 H6 1.6506 106.74 -160.89 139.86 0.9300
PRES MIOHX3 1.117 !
GROUP !
ATOM SI4 ISY1 1.100 ! SI4 AL6 >>>>> SI4 AL6
ATOM AL6 IAYT2 0.800 ! \ / \ / \
ATOM O20 IOY3 -0.783 ! O20 O20 O25-H7
ATOM O25 IOY2 0.000 !
ATOM H7 IHOY 0.000 !
BOND AL6 O25 O25 H7 !
! mica_terminal patch
!IC I J K L R(I(J/K))T(I(JK/KJ)) PHI T(JKL) R(KL)
IC SI4 O20 AL6 O25 1.6506 128.16 -143.62 109.59 1.6420
IC O20 AL6 O25 H7 1.6418 109.59 83.36 139.86 0.9300
PRES MIOHX4 1.650 !
GROUP ! SI6 SI6
ATOM SI5 ISY1 1.100 ! \ \
ATOM SI6 ISY2 1.100 ! O22 >>>> O22 O26-H8
ATOM O22 IOY2 -0.550 ! \ \ /
ATOM O26 IOY3 0.000 ! SI5 SI5
ATOM H8 IHOY 0.000 !
BOND SI5 O26 O26 H8 !
! mica_terminal patch
!IC I J K L R(I(J/K))T(I(JK/KJ)) PHI T(JKL) R(KL)
IC SI6 O22 SI5 O26 1.6412 139.86 160.89 106.74 1.6506
IC O22 SI5 O26 H8 1.6353 106.74 -90.61 128.16 0.9300
PRES MIOHX5 1.650 !
GROUP !
ATOM SI1 ISY2 1.100 ! SI2 SI1 H9 SI2 SI1
ATOM SI2 ISY1 1.100 ! \ / >>>>> \ / \ /
ATOM O3 IOY2 -0.550 ! O3 O27 O3
ATOM O27 IOY3 0.000 !
ATOM H9 IHOY 0.000 !
BOND SI2 O27 O27 H9 !
! mica_terminal patch
!IC I J K L R(I(J/K))T(I(JK/KJ)) PHI T(JKL) R(KL)
IC SI1 O3 SI2 O27 1.6412 139.86 -160.89 106.74 1.6506
IC O3 SI2 O27 H9 1.6353 106.74 90.61 128.16 0.9300
PRES MIOHX6 1.117 !
GROUP !
ATOM SI3 ISY1 1.100 ! AL5 SI3 H10 AL5 SI3
ATOM AL5 IAYT2 0.800 ! \ / >>>>> \ / \ /
ATOM O5 IOY3 -0.783 ! O5 O28 O5
ATOM O28 IOY2 0.000 !
ATOM H10 IHOY 0.000 !
BOND AL5 O28 O28 H10 !
! mica_terminal patch
!IC I J K L R(I(J/K))T(I(JK/KJ)) PHI T(JKL) R(KL)
IC SI3 O5 AL5 O28 1.6506 128.16 143.62 109.52 1.6412
IC O5 AL5 O28 H10 1.6418 109.59 -83.36 139.86 0.9300
PRES MIOHX7 -0.466 !
GROUP !
ATOM SI4 ISY1 1.100 ! O19 O20 H11-O19 O20
ATOM O19 IOY2 -0.783 ! \ / >>>>> \ /
ATOM O20 IOY3 -0.783 ! SI4 SI4
ATOM H11 IHOY 0.000 !
BOND O19 H11 !
! mica_terminal patch
!IC I J K L R(I(J/K))T(I(JK/KJ)) PHI T(JKL) R(KL)
IC O20 SI4 O19 H11 1.6506 106.74 160.89 139.86 0.9300
PRES MIOHX8 0.000 !
GROUP !
ATOM SI6 ISY2 1.100 ! O24 O23 H12-O24 O23
ATOM O23 IOY1 -0.550 ! \ / >>>>> \ /
ATOM O24 IOY3 -0.550 ! SI6 SI6
ATOM H12 IHOY 0.000 !
BOND O24 H12 !
! mica_terminal patch
!IC I J K L R(I(J/K))T(I(JK/KJ)) PHI T(JKL) R(KL)
IC O23 SI6 O24 H12 1.6462 107.29 100.55 128.16 0.9300
PRES MIOHY1 0.000 ! 1O3 1O3
GROUP ! \ \
ATOM SI1 ISY2 1.100 ! 1SI1 >>>>>> 1SI1
ATOM O2 IOY1 -0.550 ! \ \
ATOM O3 IOY2 -0.550 ! 1O2 1O2
ATOM H13 IHOY 0.000 ! /
BOND O2 H13 ! H13
! mica_terminal patch
!IC I J K L R(I(J/K))T(I(JK/KJ)) PHI T(JKL) R(KL)
IC O3 SI1 O2 H13 1.6411 106.99 -90.62 128.80 0.9300
PRES MIOHY2 1.117 ! 1AL6 1AL6
GROUP ! / /
ATOM SI4 ISY1 1.100 ! 1O20 >>>>>> 1O20
ATOM AL6 IAYT2 0.800 ! / /
ATOM O20 IOY3 -0.783 ! 1SI4 1SI4
ATOM O29 IOY1 0.000 ! \
ATOM H14 IHOY 0.000 ! O29
BOND SI4 O29 O29 H14 ! /
! mica_terminal patch H14
!IC I J K L R(I(J/K))T(I(JK/KJ)) PHI T(JKL) R(KL)
IC AL6 O20 SI4 O29 1.6420 128.16 151.60 107.04 1.6400
IC O20 SI4 O29 H14 1.6506 107.04 -100.64 128.80 0.9300
PRES MIOHY3 1.117 ! H15
GROUP ! |
ATOM SI3 ISY1 1.100 ! >>>>>> O30
ATOM AL5 IAYT2 0.800 ! /
ATOM O5 IOY3 -0.783 ! SI3 SI3
ATOM O30 IOY1 0.000 ! \ \
ATOM H15 IHOY 0.000 ! O5 O5
BOND SI3 O30 O30 H15 ! \ \
! mica_terminal patch AL5 AL5
!IC I J K L R(I(J/K))T(I(JK/KJ)) PHI T(JKL) R(KL)
IC AL5 O5 SI3 O30 1.6418 128.16 -151.60 107.03 1.6436
IC O5 SI3 O30 H15 1.6506 107.03 100.64 128.80 0.9300
PRES MIOHY4 0.000 ! H16
GROUP ! |
ATOM SI6 ISY2 1.100 ! O23 >>>>>> O23
ATOM O22 IOY2 -0.550 ! / /
ATOM O23 IOY1 -0.550 ! SI6 SI6
ATOM H16 IHOY 0.000 ! / /
BOND O23 H16 ! O22 O22
! mica_terminal patch
!IC I J K L R(I(J/K))T(I(JK/KJ)) PHI T(JKL) R(KL)
IC O22 SI6 O23 H16 1.6412 107.00 90.62 128.80 0.9300
PRES MTOHX1 0.000 !
GROUP !
ATOM SI1 ISY1 1.100 ! O2 O1 O2 O1-H9
ATOM O1 IOY2 -0.550 ! \ / >>>>> \ /
ATOM O2 IOY3 -0.550 ! SI1 SI1
ATOM H9 IHOY 0.000 !
BOND O1 H9 !
! montmorillonite_terminal patch
!IC I J K L R(I(J/K))T(I(JK/KJ)) PHI T(JKL) R(KL)
IC O2 SI1 O1 H9 1.6510 106.74 160.83 139.86 0.9300
PRES MTOHX2 0.000 !
GROUP !
ATOM SI4 ISY2 1.100 ! SI4 SI4
ATOM O4 IOY2 -0.550 ! / \ >>>>> / \
ATOM O5 IOY3 -0.550 ! O4 O5 O4 O5-H10
ATOM H10 IHOY 0.000 !
BOND O5 H10 !
! montmorillonite_terminal patch
!IC I J K L R(I(J/K))T(I(JK/KJ)) PHI T(JKL) R(KL)
IC O4 SI4 O5 H10 1.6410 128.16 -143.62 128.16 0.9300
PRES MTOHX3 1.650 !
GROUP ! SI6 SI6
ATOM SI5 ISY2 1.100 ! / / \
ATOM SI6 ISY1 1.100 ! O21 >>>>> O21 O27-H11
ATOM O21 IOY2 -0.550 ! / /
ATOM O27 IOY3 0.000 ! SI5 SI5
ATOM H11 IHOY 0.000 !
BOND SI6 O27 O27 H11 !
! montmorillonite_terminal patch
!IC I J K L R(I(J/K))T(I(JK/KJ)) PHI T(JKL) R(KL)
IC SI5 O21 SI6 O27 1.6416 139.89 -160.94 106.76 1.6501
IC O21 SI6 O27 H11 1.6346 106.76 90.61 128.16 0.9300
PRES MTOHX4 1.650 !
GROUP ! SI8 SI8
ATOM SI7 ISY2 1.100 ! \ \
ATOM SI8 ISY1 1.100 ! O23 >>>>> O23 O28-H12
ATOM O23 IOY3 -0.550 ! \ \ /
ATOM O28 IOY2 0.000 ! SI7 SI7
ATOM H12 IHOY 0.000 !
BOND SI7 O28 O28 H12 !
! montmorillonite_terminal patch
!IC I J K L R(I(J/K))T(I(JK/KJ)) PHI T(JKL) R(KL)
IC SI8 O23 SI7 O28 1.6501 128.18 143.62 109.59 1.6419
IC O23 SI7 O28 H12 1.6420 109.59 -83.36 139.86 0.9300
PRES MTOHX5 1.650 !
GROUP ! SI2 SI1 SI2 SI1
ATOM SI1 ISY1 1.100 ! \ / / \ /
ATOM SI2 ISY2 1.100 ! O2 >>>>> H13-O29 O2
ATOM O2 IOY3 -0.550 !
ATOM O29 IOY2 0.000 !
ATOM H13 IHOY 0.000 !
BOND SI2 O29 O29 H13 !
! montmorillonite_terminal patch
!IC I J K L R(I(J/K))T(I(JK/KJ)) PHI T(JKL) R(KL)
IC SI1 O2 SI2 O29 1.6501 128.18 -143.65 109.58 1.6410
IC O2 SI2 O29 H13 1.6420 109.58 83.36 139.86 0.9300
PRES MTOHX6 1.650 ! SI4 SI4
GROUP ! / /
ATOM SI3 ISY1 1.100 ! O4 H14-O30 O4
ATOM SI4 ISY2 1.100 ! / >>>>> \ /
ATOM O4 IOY2 -0.550 ! SI3 SI3
ATOM O30 IOY3 0.000 !
ATOM H14 IHOY 0.000 !
BOND SI3 O30 O30 H14 !
! montmorillonite_terminal patch
!IC I J K L R(I(J/K))T(I(JK/KJ)) PHI T(JKL) R(KL)
IC SI4 O4 SI3 O30 1.6410 139.86 160.85 106.77 1.6501
IC O4 SI3 O30 H14 1.6356 106.77 -90.61 128.16 0.9300
PRES MTOHX7 0.000 !
GROUP ! SI8 H15 SI8
ATOM SI8 ISY1 1.100 ! / \ \ / \
ATOM O23 IOY3 -0.550 ! O24 O24 >>>> O24 O24
ATOM O24 IOY2 -0.550 !
ATOM H15 IHOY 0.000 !
BOND O24 H15 !
! montmorillonite_terminal patch
!IC I J K L R(I(J/K))T(I(JK/KJ)) PHI T(JKL) R(KL)
IC O23 SI8 O24 H15 1.6506 106.74 -160.89 139.86 0.9300
PRES MTOHX8 0.000 !
GROUP ! O20 O21 H16-O20 O21
ATOM SI5 ISY2 1.100 ! \ / \ /
ATOM O20 IOY3 -0.550 ! SI5 >>>> SI5
ATOM O21 IOY2 -0.550 !
ATOM H16 IHOY 0.000 !
BOND O20 H16 !
! montmorillonite_terminal patch
!IC I J K L R(I(J/K))T(I(JK/KJ)) PHI T(JKL) R(KL)
IC O21 SI5 O20 H16 1.6416 109.63 143.62 128.16 0.9300
PRES MTOHY1 1.650 ! SI2 SI2
GROUP ! \ \
ATOM SI1 ISY1 1.100 ! O2 O2
ATOM SI2 ISY2 1.100 ! \ >>>>> \
ATOM O2 IOY3 -0.550 ! SI1 SI1
ATOM O25 IOY1 0.000 ! /
ATOM H5 IHOY 0.000 ! O25
BOND SI1 O25 O25 H5 ! \
! montmorillonite_terminal patch H5
!IC I J K L R(I(J/K))T(I(JK/KJ)) PHI T(JKL) R(KL)
IC SI2 O2 SI1 O25 1.6420 128.18 151.62 107.07 1.6436
IC O2 SI1 O25 H5 1.6501 107.07 -100.64 128.80 0.9300
PRES MTOHY2 0.000 ! O20 O20
ATOM SI5 ISY2 1.100 ! \ \
ATOM O19 IOY1 -0.550 ! SI5 >>>>> SI5
ATOM O20 IOY3 -0.550 ! | |
ATOM H6 IHOY 0.000 ! O19 O19
BOND O19 H6 ! |
! montmorillonite_terminal patch H6
!IC I J K L R(I(J/K))T(I(JK/KJ)) PHI T(JKL) R(KL)
IC O20 SI5 O19 H6 1.6428 107.30 151.85 128.83 0.9392
PRES MTOHY3 0.000 ! H7
ATOM SI4 ISY2 1.100 ! \
ATOM O4 IOY2 -0.550 ! O6 O6
ATOM O6 IOY1 -0.550 ! \SI4 \SI4
ATOM H7 IHOY 0.000 ! \ >>>>> \
BOND O6 H7 ! O4 O4
! montmorillonite_terminal patch
!IC I J K L R(I(J/K))T(I(JK/KJ)) PHI T(JKL) R(KL)
IC O4 SI4 O6 H7 1.6410 106.99 90.62 128.80 0.9300
PRES MTOHY4 1.650 ! H8
ATOM SI7 ISY2 1.100 ! |
ATOM SI8 ISY1 1.100 ! O26
ATOM O23 IOY3 -0.550 ! \
ATOM O26 IOY1 0.000 ! SI8 >>>>> SI8
ATOM H8 IHOY 0.000 ! / /
BOND SI8 O26 O26 H8 ! O23 O23
! montmorillonite_terminal patch \SI7 \SI7
!IC I J K L R(I(J/K))T(I(JK/KJ)) PHI T(JKL) R(KL)
IC SI7 O23 SI8 O26 1.6420 128.18 -151.61 107.04 1.6434
IC O23 SI8 O26 H8 1.6510 107.04 100.64 128.80 0.9300
PRES TBOHY1 1.400 ! SI1 SI1
ATOM SI1 ISC3 1.000 ! / /
ATOM SI3 ISC2 1.000 ! O5 >>>>> /O5
ATOM O5 IOC12 -0.600 ! / SI3
ATOM O89 IOC14 0.000 ! SI3 /
ATOM H49 IHOY 0.000 ! O89
BOND SI3 O89 O89 H49 ! |
! tombermolite_terminal patch H49
!IC I J K L R(I(J/K))T(I(JK/KJ)) PHI T(JKL) R(KL)
IC SI1 O5 SI3 O89 1.6139 135.33 139.58 100.66 1.6378
IC O5 SI3 O89 H49 1.6502 100.66 -160.00 140.10 0.9300
PRES TBOH11 0.075 !
ATOM SI3 ISC2 1.000 !
ATOM O6 IOC13 -0.925 !
ATOM O89 IOC12 0.000 !
ATOM H49 IHOY 0.000 !
BOND SI3 O89 O89 H49 !
!IC I J K L R(I(J/K))T(I(JK/KJ)) PHI T(JKL) R(KL)
IC O6 SI3 O89 H49 1.6000 110.75 -59.10 140.10 0.9300
PRES TBOHY2 1.400 ! SI8 SI8
ATOM SI7 ISC2 1.000 ! / /
ATOM SI8 ISC2 1.000 ! O25 >>>>> /O25
ATOM O25 IOC12 -0.600 ! / SI7
ATOM O90 IOC14 0.000 ! SI7 /
ATOM H50 IHOY 0.000 ! O90
BOND SI7 O90 O90 H50 ! |
! tombermolite_terminal patch H50
!IC I J K L R(I(J/K))T(I(JK/KJ)) PHI T(JKL) R(KL)
IC SI8 O25 SI7 O90 1.6378 140.10 160.00 101.02 1.6461
IC O25 SI7 O90 H50 1.6387 101.02 -138.17 136.15 0.9300
PRES TBOHY3 1.400 !
ATOM SI4 ISC3 1.000 ! SI5 SI4 SI5 SI4
ATOM SI5 ISC2 1.000 ! \ / >>>>> / \ /
ATOM O10 IOC12 -0.600 ! O10 O91 O10
ATOM O91 IOC12 0.000 ! |
ATOM H51 IHOY 0.000 ! H51
BOND SI5 O91 O91 H51 !
! tombermolite_terminal patch
!IC I J K L R(I(J/K))T(I(JK/KJ)) PHI T(JKL) R(KL)
IC SI4 O10 SI5 O91 1.6139 135.33 -139.58 100.66 1.6378
IC O10 SI5 O91 H51 1.6502 100.66 160.00 140.10 0.9300
PRES TBOHY4 1.400 !
ATOM SI11 ISC2 1.000 ! SI12 SI11 SI12 SI11
ATOM SI12 ISC2 1.000 ! \ / >>>>> / \ /
ATOM O37 IOC12 -0.600 ! O37 O92 O37
ATOM O92 IOC14 0.000 ! |
ATOM H52 IHOY 0.000 ! H52
BOND SI12 O92 O92 H52 !
! tombermolite_terminal patch
!IC I J K L R(I(J/K))T(I(JK/KJ)) PHI T(JKL) R(KL)
IC SI11 O37 SI12 O92 1.6378 140.10 -160.00 101.02 1.6461
IC O37 SI12 O92 H52 1.6387 101.02 138.17 137.65 0.9300
PRES TBOHY5 1.400 !
ATOM SI20 ISC2 1.000 ! SI21 SI21
ATOM SI21 ISC3 1.000 ! \ >>>>> / \
ATOM O73 IOC12 -0.600 ! O73 O93 O73
ATOM O93 IOC14 0.000 ! \ | \
ATOM H53 IHOY 0.000 ! SI20 H53 SI20
BOND SI21 O93 O93 H53 !
! tombermolite_terminal patch
!IC I J K L R(I(J/K))T(I(JK/KJ)) PHI T(JKL) R(KL)
IC SI20 O73 SI21 O93 1.6461 136.15 -81.14 108.61 1.6139
IC O73 SI21 O93 H53 1.6107 108.61 79.06 135.33 0.9300
PRES TBOHY6 1.400 ! SI23 SI23
ATOM SI22 ISC3 1.000 ! / /
ATOM SI23 ISC2 1.000 ! O77 >>>>> O94 O77
ATOM O77 IOC12 -0.600 ! / | \ /
ATOM O94 IOC14 0.000 ! SI22 H54 SI22
ATOM H54 IHOY 0.000 !
BOND SI22 O94 O94 H54 !
! tombermolite_terminal patch
!IC I J K L R(I(J/K))T(I(JK/KJ)) PHI T(JKL) R(KL)
IC SI23 O77 SI22 O94 1.6461 136.15 81.14 108.61 1.6139
IC O77 SI22 O94 H54 1.6107 108.61 -79.06 135.33 0.9300
PRES TBOHY7 1.400 !
ATOM SI14 ISC2 1.000 ! SI15 SI15 H55
ATOM SI15 ISC3 1.000 ! \ \ |
ATOM O50 IOC12 -0.600 ! O50 >>>>> O50 O95
ATOM O95 IOC14 0.000 ! \ \ /
ATOM H55 IHOY 0.000 ! SI14 SI14
BOND SI14 O95 O95 H55 !
! tombermolite_terminal patch
!IC I J K L R(I(J/K))T(I(JK/KJ)) PHI T(JKL) R(KL)
IC SI15 O50 SI14 O95 1.6107 136.15 -138.17 101.02 1.6387
IC O50 SI14 O95 H55 1.6461 101.02 160.00 140.10 0.9300
PRES TBOHY8 1.400 !
ATOM SI16 ISC3 1.000 ! SI18 SI18 H56
ATOM SI18 ISC2 1.000 ! / / \ |
ATOM O55 IOC12 -0.600 ! O55 >>>>> O55 O96
ATOM O96 IOC14 0.000 ! / /
ATOM H56 IHOY 0.000 ! SI16 SI16
BOND SI18 O96 O96 H56 !
! tombermolite_terminal patch
!IC I J K L R(I(J/K))T(I(JK/KJ)) PHI T(JKL) R(KL)
IC SI16 O55 SI18 O96 1.6107 136.15 138.17 101.02 1.6387
IC O55 SI18 O96 H56 1.6461 101.02 -160.00 140.10 0.9300
PRES CROHX1 0.000 !
GROUP !
ATOM SI4 ISC4 1.100 ! O6 O8 >>>>> O6 O8
ATOM O6 IOC23 -0.550 ! \ / \ / \
ATOM O8 IOC23 -0.550 ! SI4 SI4 H4
ATOM H4 IHOY 0.000 !
BOND O8 H4 !
! cristobalite_terminal patch
!IC I J K L R(I(J/K))T(I(JK/KJ)) PHI T(JKL) R(KL)
IC O6 SI4 O8 H4 1.6080 111.46 51.36 146.83 0.9300
PRES CROHX2 0.000 !
GROUP ! O20 O20
ATOM SI9 ISC4 1.100 ! / /
ATOM O18 IOC23 -0.550 ! SI9 SI9
ATOM O20 IOC23 -0.550 ! / >>>>> /
ATOM H8 IHOY 0.000 ! O18 H8-O18
BOND O18 H8 !
! cristobalite_terminal patch
!IC I J K L R(I(J/K))T(I(JK/KJ)) PHI T(JKL) R(KL)
IC O20 SI9 O18 H8 1.6013 109.88 -68.70 146.70 0.9300
PRES CROHY1 0.000 ! O2 O2
GROUP ! / /
ATOM SI1 ISC4 1.100 ! SI1 >>>>> SI1
ATOM O1 IOC23 -0.550 ! | |
ATOM O2 IOC23 -0.550 ! O1 O1
ATOM H1 IHOY 0.000 ! |
BOND O1 H1 ! H1
! cristobalite_terminal patch
!IC I J K L R(I(J/K))T(I(JK/KJ)) PHI T(JKL) R(KL)
IC O2 SI1 O1 H1 1.6080 111.50 51.21 146.75 0.9300
PRES CROHY2 0.000 !
GROUP ! H5
ATOM SI2 ISC4 1.100 ! /
ATOM O2 IOC23 -0.550 ! O2 O4 >>>>> O2 O4
ATOM O4 IOC23 -0.550 ! \ / \ /
ATOM H5 IHOY 0.000 ! SI2 SI2
BOND O4 H5 !
! cristobalite_terminal patch
!IC I J K L R(I(J/K))T(I(JK/KJ)) PHI T(JKL) R(KL)
IC O2 SI2 O4 H5 1.6080 108.08 5.9878 141.98 1.6570
PRES CROHY3 0.000 !
GROUP !
ATOM SI9 ISC4 1.100 ! O20 O19 >>>>> O20 O19
ATOM O19 IOC23 -0.550 ! \ / \ / |
ATOM O20 IOC23 -0.550 ! SI9 SI9 H6
ATOM H6 IHOY 0.000 !
BOND O19 H6 !
! cristobalite_terminal patch
!IC I J K L R(I(J/K))T(I(JK/KJ)) PHI T(JKL) R(KL)
IC O20 SI9 O19 H6 1.6013 108.15 172.20 146.80 0.9300
PRES CROHY4 0.000 !
GROUP ! H7
ATOM SI11 ISC4 1.100 ! |
ATOM O21 IOC23 -0.550 ! O21 O24 >>>>> O21 O24
ATOM O24 IOC23 -0.550 ! \ / \ /
ATOM H7 IHOY 0.000 ! SI11 SI11
BOND O24 H7 !
! cristobalite_terminal patch
!IC I J K L R(I(J/K))T(I(JK/KJ)) PHI T(JKL) R(KL)
IC O21 SI11 O24 H7 1.6011 109.85 -68.56 146.80 0.9300
PRES CROHZ1 0.000 ! O5 O5
GROUP ! / /
ATOM SI2 ISC4 1.100 ! SI2 >>>>> SI2
ATOM O3 IOC23 -0.550 ! | |
ATOM O5 IOC23 -0.550 ! O3 O3
ATOM H2 IHOY 0.000 ! |
BOND O3 H2 ! H2
! cristobalite_terminal patch
!IC I J K L R(I(J/K))T(I(JK/KJ)) PHI T(JKL) R(KL)
IC O5 SI2 O3 H2 1.6009 109.84 -67.42 151.99 0.9300
PRES CROHZ2 0.000 !
GROUP ! SI4 SI4
ATOM SI4 ISC4 1.100 ! / \ / \
ATOM O6 IOC23 -0.550 ! O6 O7 >>>>> O6 O7
ATOM O7 IOC23 -0.550 ! |
ATOM H3 IHOY 0.000 ! H3
BOND O7 H3 !
! cristobalite_terminal patch
!IC I J K L R(I(J/K))T(I(JK/KJ)) PHI T(JKL) R(KL)
IC O6 SI4 O7 H3 1.6080 108.08 5.99 141.98 0.9300
PRES CROHZ3 1.650 ! H9
GROUP ! /
ATOM SI9 ISC4 1.100 ! O33
ATOM O20 IOC23 -0.550 ! SI10 |
ATOM SI10 ISC4 1.100 ! / >>>>> SI10
ATOM O33 IOC23 0.000 ! O20 /
ATOM H9 IHOY 0.000 ! | O20
BOND SI10 O33 O33 H9 ! SI9 |
! cristobalite_terminal patch SI9
!IC I J K L R(I(J/K))T(I(JK/KJ)) PHI T(JKL) R(KL)
IC SI9 O20 SI10 O33 1.6080 146.80 -64.45 113.43 1.6387
IC O20 SI10 O33 H9 1.6080 113.43 124.37 151.98 0.9300
PRES CROHZ4 1.650 ! H10
GROUP ! \
ATOM SI11 ISC4 1.100 ! O34
ATOM O23 IOC23 -0.550 ! |
ATOM SI12 ISC4 1.100 ! SI11 SI12 >>>>> SI11 SI12
ATOM O34 IOC23 0.000 ! \ / \ /
ATOM H10 IHOY 0.000 ! O23 O23
BOND SI12 O34 O34 H10 !
! cristobalite_terminal patch
!IC I J K L R(I(J/K))T(I(JK/KJ)) PHI T(JKL) R(KL)
IC SI11 O23 SI12 O34 1.6010 146.80 47.54 113.43 1.6387
IC O23 SI12 O34 H10 1.6088 114.96 51.99 141.98 0.9300
PRES CRZS1 0.000
DELE ATOM O7
PRES CRZSN -0.550
ATOM OQ4 IOC23 -0.550
BOND SI10 OQ4
IC SI11 O21 SI10 OQ4 1.6010 146.80 -180.0 146.80 1.6387
!IC OQ4 O21 *SI10 O20 1.6010 146.80 47.54 -113.43 1.6387
!IC SI9 O20 SI10 OQ4 1.6010 146.80 47.54 -113.43 1.6387
!IC O20 O21 *SI10 OQ4 1.6010 146.80 47.54 113.43 1.6387
PRES QZXS1 0.000
DELE ATOM SI1
DELE ATOM O1
DELE ATOM O3
DELE ATOM O2
DELE ATOM O4
DELE ATOM SI2
DELE ATOM O5
DELE ATOM O8
DELE ATOM O9
PRES QZXSN 0.000
DELE ATOM SI2
DELE ATOM O2
DELE ATOM O4
DELE ATOM O5
DELE ATOM SI3
DELE ATOM O6
DELE ATOM O7
DELE ATOM SI4
DELE ATOM O8
DELE ATOM O9
DELE ATOM SI5
DELE ATOM SI6
DELE ATOM O10
DELE ATOM O11
DELE ATOM O12
PRES QZXSN2 0.000
DELE ATOM O12
PRES QZYSN 0.000
DELE ATOM SI1
DELE ATOM O6
DELE ATOM O2
DELE ATOM SI3
DELE ATOM O1
DELE ATOM O10
DELE ATOM SI4
DELE ATOM O3
DELE ATOM O7
DELE ATOM SI5
DELE ATOM O9
DELE ATOM O8
DELE ATOM SI6
DELE ATOM O11
DELE ATOM O12
DELE ATOM O4
DELE ATOM O5
PRES QZZS1 0.000
DELE ATOM O1
DELE ATOM O2
DELE ATOM O9
DELE ATOM O10
PRES QZZS12 0.000
DELE ATOM O1
DELE ATOM O2
DELE ATOM O9
DELE ATOM O10
DELE ATOM SI1
DELE ATOM SI5
DELE ATOM O8
DELE ATOM O4
DELE ATOM O3
DELE ATOM O7
PRES QZZSN2 0.000
DELE ATOM SI6
DELE ATOM SI3
DELE ATOM O5
DELE ATOM O6
DELE ATOM O11
DELE ATOM O12
!PRES QZYZ1
!DELE ATOM SI2 ! O5 - HY21
!ATOM SI3 ISC4 1.100 ! /
!ATOM O5 IOC24 -0.675 ! SI1
!ATOM O6 IOC23 -0.550 ! / \
!ATOM HYZ1 IHOY 0.400 ! O6
!BOND O5 HYZ1 !
!!! quartz_terminal patch
!!!IC I J K L R(I(J/K))T(I(JK/KJ)) PHI T(JKL) R(KL)
! IC O6 SI3 O5 HYZ1 1.5430 106.40 -19.60 150.49 0.9300
!
!PRES QZYZ2
!DELE ATOM SI2
!ATOM O4 IOC24 -0.675 ! SI1 SI1
!ATOM O1 IOC23 -0.550 ! \ \
!ATOM HYZ2 IHOY 0.400 ! O2 O2
!BOND O4 HYZ2 !
!!! quartz_terminal patch
!!!IC I J K L R(I(J/K))T(I(JK/KJ)) PHI T(JKL) R(KL)
! IC O1 SI1 O4 HYZ2 1.5430 106.40 -19.60 150.49 0.9300
!
!PRES QZYZ3
!DELE ATOM 2SI2
!ATOM 1O12 IOC24 -0.675 ! SI1 SI1
!ATOM 1O11 IOC23 -0.550 ! \ \
!ATOM 1HYZ3 IHOY 0.400 ! O2 O2
!BOND 1O12 1HYZ3 !
!!! quartz_terminal patch
!!!IC I J K L R(I(J/K))T(I(JK/KJ)) PHI T(JKL) R(KL)
! IC 1O11 1SI6 1O12 1HYZ3 1.5430 106.40 -19.60 150.49 0.9300
!
!PRES QZYZ4
!DELE ATOM 2SI2
!ATOM 1O8 IOC24 -0.675 ! SI1 SI1
!ATOM 1O7 IOC23 -0.550 ! \ \
!ATOM 1HYZ4 IHOY 0.400 ! O2 O2
!BOND 1O8 1HYZ4 !
!!! quartz_terminal patch
!!!IC I J K L R(I(J/K))T(I(JK/KJ)) PHI T(JKL) R(KL)
! IC 1O7 1SI5 1O8 1HYZ4 1.5430 106.40 -19.60 150.49 0.9300
!
!PRES QZHZ1 0.550 !
!GROUP ! O4 O4
!ATOM SI1 ISC4 1.100 ! | |
!ATOM OZ1 IOC24 -0.675 ! SI1 SI1
!ATOM OZ2 IOC24 -0.675 ! / \ / \
!ATOM HZ1 IHOY 0.400 ! / \
!ATOM HZ2 IHOY 0.400 ! H1 H2
!BOND SI1 OZ1 SI1 OZ2 OZ1 HZ1 OZ2 HZ2 !
!! quartz_terminal patch
!!IC I J K L R(I(J/K))T(I(JK/KJ)) PHI T(JKL) R(KL)
! IC O4 SI1 OZ1 HZ1 1.5430 102.46 164.68 121.74 0.9300
! IC O4 SI1 OZ2 HZ2 1.5430 116.22 10.19 160.92 0.9300
! IC OZ1 O4 *SI1 OZ2 1.6249 102.46 -120.11 116.22 1.6104
! IC OZ1 O4 *SI1 O3 1.6249 102.46 115.14 106.40 1.6354
! IC OZ1 SI1 O4 SI2 1.6249 102.46 104.36 141.67 1.6087
!
!PRES QZHZ2 0.550 !
!GROUP ! O4 O4
!ATOM SI5 ISC4 1.100 ! | |
!ATOM OZ3 IOC24 -0.675 ! SI1 SI1
!ATOM OZ4 IOC24 -0.675 ! / \ / \
!ATOM HZ3 IHOY 0.400 ! / \
!ATOM HZ4 IHOY 0.400 ! H1 H2
!BOND SI5 OZ3 SI5 OZ4 OZ3 HZ3 OZ4 HZ4 !
!! quartz_terminal patch
!!IC I J K L R(I(J/K))T(I(JK/KJ)) PHI T(JKL) R(KL)
! IC O7 SI5 OZ3 HZ3 1.5430 102.46 164.68 121.74 0.9300
! IC O7 SI5 OZ4 HZ4 1.5430 116.22 10.19 160.92 0.9300
! IC OZ3 O7 *SI5 OZ4 1.6249 102.46 -120.11 116.22 1.6104
! IC OZ3 O7 *SI5 O8 1.6249 102.46 115.14 106.40 1.6354
! IC OZ3 SI5 O7 SI4 1.6249 102.46 104.36 141.67 1.6087
!
!PRES QZHZ3 0.550 !
!GROUP ! O4 O4
!ATOM SI3 ISC4 1.100 ! | |
!ATOM OZ5 IOC24 -0.675 ! SI1 SI1
!ATOM OZ6 IOC24 -0.675 ! / \ / \
!ATOM HZ5 IHOY 0.400 ! / \
!ATOM HZ6 IHOY 0.400 ! H1 H2
!BOND SI3 OZ5 SI3 OZ6 OZ5 HZ5 OZ6 HZ6 !
!! quartz_terminal patch
!!IC I J K L R(I(J/K))T(I(JK/KJ)) PHI T(JKL) R(KL)
! IC O6 SI3 OZ5 HZ5 1.5430 102.46 164.68 121.74 0.9300
! IC O6 SI3 OZ6 HZ6 1.5430 116.22 10.19 160.92 0.9300
! IC OZ5 O6 *SI3 OZ6 1.6249 102.46 -120.11 116.22 1.6104
! IC OZ5 O6 *SI3 O5 1.6249 102.46 115.14 106.40 1.6354
! IC OZ5 SI3 O6 SI4 1.6249 102.46 104.36 141.67 1.6087
!
!PRES QZHZ4 0.550 !
!GROUP ! O4 O4
!ATOM SI6 ISC4 1.100 ! | |
!ATOM OZ7 IOC24 -0.675 ! SI1 SI1
!ATOM OZ8 IOC24 -0.675 ! / \ / \
!ATOM HZ7 IHOY 0.400 ! / \
!ATOM HZ8 IHOY 0.400 ! H1 H2
!BOND SI6 OZ7 SI6 OZ8 OZ7 HZ7 OZ8 HZ8 !
!! quartz_terminal patch
!!IC I J K L R(I(J/K))T(I(JK/KJ)) PHI T(JKL) R(KL)
! IC O12 SI6 OZ7 HZ7 1.5430 102.46 164.68 121.74 0.9300
! IC O12 SI6 OZ8 HZ8 1.5430 116.22 10.19 160.92 0.9300
! IC OZ7 O12 *SI6 OZ8 1.6249 102.46 -120.11 116.22 1.6104
! IC OZ7 O12 *SI6 O11 1.6249 102.46 115.14 106.40 1.6354
! IC OZ7 SI6 O11 SI4 1.6249 102.46 104.36 141.67 1.6087
!
!PRES QZHZ5 0.550 !
!GROUP ! O4 O4
!ATOM SI4 ISC4 1.100 ! | |
!ATOM OZ9 IOC24 -0.675 ! SI1 SI1
!ATOM OZ10 IOC24 -0.675 ! / \ / \
!ATOM HZ9 IHOY 0.400 ! / \
!ATOM HZ10 IHOY 0.400 ! H1 H2
!BOND SI4 OZ9 SI4 OZ10 OZ9 HZ9 OZ10 HZ10 !
!! quartz_terminal patch
!!IC I J K L R(I(J/K))T(I(JK/KJ)) PHI T(JKL) R(KL)
! IC O6 SI4 OZ9 HZ9 1.5430 102.46 164.68 121.74 0.9300
! IC O6 SI4 OZ10 HZ10 1.5430 116.22 10.19 160.92 0.9300
! IC OZ9 O6 *SI4 OZ10 1.6249 102.46 120.11 116.22 1.6104
! IC OZ9 SI4 O6 SI3 1.6249 102.46 104.36 141.67 1.6087
!
!PRES QZHZ6 0.550 !
!GROUP ! O4 O4
!ATOM SI2 ISC4 1.100 ! | |
!ATOM OZ11 IOC24 -0.675 ! SI1 SI1
!ATOM OZ12 IOC24 -0.675 ! / \ / \
!ATOM HZ11 IHOY 0.400 ! / \
!ATOM HZ12 IHOY 0.400 ! H1 H2
!BOND SI2 OZ11 SI2 OZ12 OZ11 HZ11 OZ12 HZ12 !
!! quartz_terminal patch
!!IC I J K L R(I(J/K))T(I(JK/KJ)) PHI T(JKL) R(KL)
! IC O5 SI2 OZ11 HZ11 1.5430 102.46 164.68 121.74 0.9300
! IC O5 SI2 OZ12 HZ12 1.5430 116.22 10.19 160.92 0.9300
! IC OZ11 O5 *SI2 OZ12 1.6249 102.46 -120.11 116.22 1.6104
! IC OZ11 SI2 O5 SI3 1.6249 102.46 104.36 141.67 1.6087
!
!PRES QZHZ7 0.550 !
!GROUP ! O4 O4
!ATOM SI4 ISC4 1.100 ! | |
!ATOM OZ13 IOC24 -0.675 ! SI1 SI1
!ATOM OZ14 IOC24 -0.675 ! / \ / \
!ATOM HZ13 IHOY 0.400 ! / \
!ATOM HZ14 IHOY 0.400 ! H1 H2
!BOND SI4 OZ13 SI4 OZ14 OZ13 HZ13 OZ14 HZ14 !
!! quartz_terminal patch
!!IC I J K L R(I(J/K))T(I(JK/KJ)) PHI T(JKL) R(KL)
! IC O7 SI4 OZ13 HZ13 1.5430 102.46 164.68 121.74 0.9300
! IC O7 SI4 OZ14 HZ14 1.5430 116.22 10.19 160.92 0.9300
! IC OZ13 O7 *SI4 OZ14 1.6249 102.46 120.11 116.22 1.6104
! IC OZ13 SI4 O7 SI5 1.6249 102.46 104.36 141.67 1.6087
!
!PRES QZHZ8 0.550 !
!GROUP ! O4 O4
!ATOM SI2 ISC4 1.100 ! | |
!ATOM OZ15 IOC24 -0.675 ! SI1 SI1
!ATOM OZ16 IOC24 -0.675 ! / \ / \
!ATOM HZ15 IHOY 0.400 ! / \
!ATOM HZ16 IHOY 0.400 ! H1 H2
!BOND SI2 OZ15 SI2 OZ16 OZ15 HZ15 OZ16 HZ16 !
!! quartz_terminal patch
!!IC I J K L R(I(J/K))T(I(JK/KJ)) PHI T(JKL) R(KL)
! IC O4 SI2 OZ15 HZ15 1.5430 102.46 164.68 121.74 0.9300
! IC O4 SI2 OZ16 HZ16 1.5430 116.22 10.19 160.92 0.9300
! IC OZ15 O4 *SI2 OZ16 1.6249 102.46 120.11 116.22 1.6104
! IC OZ15 SI2 O4 SI1 1.6249 102.46 104.36 141.67 1.6087
!
!PRES QZHY1 0.550 !
!GROUP ! O4 O4
!ATOM SI2 ISC4 1.100 ! | |
!ATOM IOY1 IOC24 -0.675 ! SI1 SI1
!ATOM IOY2 IOC24 -0.675 ! / \ / \
!ATOM HY1 IHOY 0.400 ! / \
!ATOM HY2 IHOY 0.400 ! H1 H2
!BOND SI2 IOY1 SI2 IOY2 IOY1 HY1 IOY2 HY2 !
!! quartz_terminal patch
!!IC I J K L R(I(J/K))T(I(JK/KJ)) PHI T(JKL) R(KL)
! IC O4 SI2 IOY1 HY1 1.5430 102.46 164.68 121.74 0.9300
! IC O4 SI2 IOY2 HY2 1.5430 116.22 10.19 160.92 0.9300
! IC IOY1 O4 *SI2 IOY2 1.6249 102.46 -120.11 116.22 1.6104
! IC IOY1 O4 *SI2 O5 1.6249 102.46 115.14 106.40 1.6354
! IC IOY1 SI2 O5 SI3 1.6249 102.46 104.36 141.67 1.6087
!
!PRES QZHY2 0.550 !
!GROUP ! O4 O4
!ATOM 1SI2 ISC4 1.100 ! | |
!ATOM 1OY3 IOC24 -0.675 ! SI1 SI1
!ATOM 1OY4 IOC24 -0.675 ! / \ / \
!ATOM 1HY3 IHOY 0.400 ! / \
!ATOM 1HY4 IHOY 0.400 ! H1 H2
!BOND 1SI2 1OY3 1SI2 1OY4 1OY3 1HY3 1OY4 1HY4 !
!! quartz_terminal patch
!!IC I J K L R(I(J/K))T(I(JK/KJ)) PHI T(JKL) R(KL)
! IC 2O8 1SI2 1OY3 1HY3 1.5430 102.46 164.68 121.74 0.9300
! IC 2O8 1SI2 1OY4 1HY4 1.5430 116.22 10.19 160.92 0.9300
! IC 1OY3 2O8 *1SI2 1OY4 1.6249 102.46 -120.11 116.22 1.6104
! IC 1OY3 1SI2 2O8 2SI5 1.6249 102.46 104.36 141.67 1.6087
! IC 1OY4 1SI2 2O8 2SI5 1.6249 102.46 -80.36 141.67 1.6087
!
!PRES QZHX1 -0.550 !
!GROUP ! O4 O4
!ATOM SI5 ISC4 1.100 ! | |
!ATOM OX1 IOC24 -0.675 ! SI1 SI1
!ATOM OX2 IOC24 -0.675 ! / \ / \
!ATOM HX1 IHOY 0.400 ! / \
!ATOM HX2 IHOY 0.400 ! H1 H2
!BOND SI5 OX1 SI5 OX2 OX1 HX1 OX2 HX2 !
!! quartz_terminal patch
!!IC I J K L R(I(J/K))T(I(JK/KJ)) PHI T(JKL) R(KL)
! IC O7 SI5 OX1 HX1 1.5430 102.46 164.68 121.74 0.9300
! IC O7 SI5 OX2 HX2 1.5430 116.22 10.19 160.92 0.9300
! IC OX1 O7 *SI5 OX2 1.6249 102.46 120.11 116.22 1.6104
! IC OX1 O7 *SI5 O10 1.6249 102.46 115.14 106.40 1.6354
! IC OX1 SI5 O7 SI4 1.6249 102.46 104.36 141.67 1.6087
!
!PRES QZHX2 0.550 !
!GROUP ! O4 O4
!ATOM SI3 ISC4 1.100 ! | |
!ATOM OX3 IOC24 -0.675 ! SI1 SI1
!ATOM OX4 IOC24 -0.675 ! / \ / \
!ATOM HX3 IHOY 0.400 ! / \
!ATOM HX4 IHOY 0.400 ! H1 H2
!BOND SI3 OX3 SI3 OX4 OX3 HX3 OX4 HX4 !
!! quartz_terminal patch
!!IC I J K L R(I(J/K))T(I(JK/KJ)) PHI T(JKL) R(KL)
! IC O6 SI3 OX3 HX3 1.5430 102.46 164.68 121.74 0.9300
! IC O6 SI3 OX4 HX4 1.5430 116.22 10.19 160.92 0.9300
! IC OX3 O6 *SI3 OX4 1.6249 102.46 120.11 116.22 1.6104
! IC OX3 O6 *SI3 O8 1.6249 102.46 115.14 106.40 1.6354
! IC OX3 SI3 O6 SI4 1.6249 102.46 104.36 141.67 1.6087
!
!PRES QZHX3 -0.550 !
!GROUP ! O4 O4
!ATOM 1SI1 ISC4 1.100 ! | |
!ATOM 1OX5 IOC24 -0.675 ! SI1 SI1
!ATOM 1OX6 IOC24 -0.675 ! / \ / \
!ATOM 1HX5 IHOY 0.400 ! / \
!ATOM 1HX6 IHOY 0.400 ! H1 H2
!BOND 1SI1 1OX5 1SI1 1OX6 1OX5 1HX5 1OX6 1HX6 !
!! quartz_terminal patch
!!IC I J K L R(I(J/K))T(I(JK/KJ)) PHI T(JKL) R(KL)
! IC 1O3 1SI1 1OX5 1HX5 1.5430 102.46 164.68 121.74 0.9300
! IC 1O3 1SI1 1OX6 1HX6 1.5430 116.22 10.19 160.92 0.9300
! IC 1OX5 1O3 *1SI1 1OX6 1.6249 102.46 -120.11 116.22 1.6104
! IC 1OX5 1SI1 1O3 2SI4 1.6249 102.46 -19.54 141.67 1.6087
!! IC 1OX6 1SI1 1O3 2SI4 1.6249 102.46 -80.36 141.67 1.6087
!
!PRES QZHX4 0.550 !
!GROUP ! O4 O4
!ATOM SI6 ISC4 1.100 ! | |
!ATOM OX7 IOC24 -0.675 ! SI1 SI1
!ATOM OX8 IOC24 -0.675 ! / \ / \
!ATOM HX7 IHOY 0.400 ! / \
!ATOM HX8 IHOY 0.400 ! H1 H2
!BOND SI6 OX7 SI6 OX8 OX7 HX7 OX8 HX8 !
!! quartz_terminal patch
!!IC I J K L R(I(J/K))T(I(JK/KJ)) PHI T(JKL) R(KL)
! IC O11 SI6 OX7 HX7 1.5430 102.46 164.68 121.74 0.9300
! IC O11 SI6 OX8 HX8 1.5430 116.22 10.19 160.92 0.9300
! IC OX7 O11 *SI6 OX8 1.6249 102.46 120.11 116.22 1.6104
! IC OX7 O11 *SI6 O8 1.6249 102.46 119.14 106.40 1.6354
! IC OX7 SI6 O11 SI4 1.6249 102.46 -161.48 141.67 1.6087
!
PRES OD11S -0.175 !
ATOM SI1 ISC4 0.725
ATOM OD11 IOC24 -0.900 !
DELE ATOM HD11
PRES OD21S -0.175 !
ATOM SI2 ISC4 0.725
ATOM OD21 IOC24 -0.900 !
DELE ATOM HD21
PRES OD31S -0.175 !
ATOM SI3 ISC4 0.725
ATOM OD31 IOC24 -0.900 !
DELE ATOM HD31
PRES OD41S -0.175 !
ATOM SI4 ISC4 0.725
ATOM OD41 IOC24 -0.900 !
DELE ATOM HD41
PRES OD51S -0.175 !
ATOM SI5 ISC4 0.725
ATOM OD51 IOC24 -0.900 !
DELE ATOM HD51
PRES OD61S -0.175 !
ATOM SI6 ISC4 0.725
ATOM OD61 IOC24 -0.900 !
DELE ATOM HD61
PRES OD71S -0.175 !
ATOM SI7 ISC4 0.725
ATOM OD71 IOC24 -0.900 !
DELE ATOM HD71
PRES OD81S -0.175 !
ATOM SI8 ISC4 0.725
ATOM OD81 IOC24 -0.900 !
DELE ATOM HD81
PRES OD91S -0.175 !
ATOM SI9 ISC4 0.725
ATOM OD91 IOC24 -0.900 !
DELE ATOM HD91
PRES OD101S -0.175 !
ATOM SI10 ISC4 0.725
ATOM OD101 IOC24 -0.900 !
DELE ATOM HD101
PRES OD111S -0.175 !
ATOM SI11 ISC4 0.725
ATOM OD111 IOC24 -0.900 !
DELE ATOM HD111
PRES OD121S -0.175 !
ATOM SI12 ISC4 0.725
ATOM OD121 IOC24 -0.900 !
DELE ATOM HD121
PRES OS1S -0.175!
ATOM SI1 ISC4 0.725
ATOM OS1 IOC24 -0.900 !
DELE ATOM HS1
PRES OS2S -0.175 !
ATOM SI2 ISC4 0.725
ATOM OS2 IOC24 -0.900 !
DELE ATOM HS2
PRES OS3S -0.175 !
ATOM SI3 ISC4 0.725
ATOM OS3 IOC24 -0.900 !
DELE ATOM HS3
PRES OS4S -0.175 !
ATOM SI4 ISC4 0.725
ATOM OS4 IOC24 -0.900 !
DELE ATOM HS4
PRES OS5S -0.175 !
ATOM SI5 ISC4 0.725
ATOM OS5 IOC24 -0.900 !
DELE ATOM HS5
PRES OS6S -0.175 !
ATOM SI6 ISC4 0.725
ATOM OS6 IOC24 -0.900 !
DELE ATOM HS6
PRES OS7S -0.175 !
ATOM SI7 ISC4 0.725
ATOM OS7 IOC24 -0.900 !
DELE ATOM HS7
PRES OS8S -0.175 !
ATOM SI8 ISC4 0.725
ATOM OS8 IOC24 -0.900 !
DELE ATOM HS8
PRES OS9S -0.175 !
ATOM SI9 ISC4 0.725
ATOM OS9 IOC24 -0.900 !
DELE ATOM HS9
PRES OS10S -0.175 !
ATOM SI10 ISC4 0.725
ATOM OS10 IOC24 -0.900 !
DELE ATOM HS10
PRES OS11S -0.175 !
ATOM SI11 ISC4 0.725
ATOM OS11 IOC24 -0.900 !
DELE ATOM HS11
PRES OS12S -0.175 !
ATOM SI12 ISC4 0.725
ATOM OS12 IOC24 -0.900 !
DELE ATOM HS12
PRES QZHS1 0.825 !
GROUP ! OS1-HS1
ATOM SI1 ISC4 1.100 ! |
ATOM OS1 IOC24 -0.675 ! SI1 >>>>> SI1
ATOM HS1 IHOY 0.400 ! / | \ / | \
BOND SI1 OS1 OS1 HS1 ! X X X X X X
PRES QZHS2 0.825 !
GROUP ! OS2-HS2
ATOM SI2 ISC4 1.100 ! |
ATOM OS2 IOC24 -0.675 ! SI2 >>>>> SI2
ATOM HS2 IHOY 0.400 ! / | \ / | \
BOND SI2 OS2 OS2 HS2 ! X X X X X X
PRES QZHS3 0.825 !
GROUP ! OS3-HS3
ATOM SI3 ISC4 1.100 ! |
ATOM OS3 IOC24 -0.675 ! SI3 >>>>> SI3
ATOM HS3 IHOY 0.400 ! / | \ / | \
BOND SI3 OS3 OS3 HS3 ! X X X X X X
PRES QZHS4 0.825 !
GROUP ! OS4-HS4
ATOM SI4 ISC4 1.100 ! |
ATOM OS4 IOC24 -0.675 ! SI4 >>>>> SI4
ATOM HS4 IHOY 0.400 ! / | \ / | \
BOND SI4 OS4 OS4 HS4 ! X X X X X X
PRES QZHS5 0.825 !
GROUP ! OS5-HS5
ATOM SI5 ISC4 1.100 ! |
ATOM OS5 IOC24 -0.675 ! SI5 >>>>> SI5
ATOM HS5 IHOY 0.400 ! / | \ / | \
BOND SI5 OS5 OS5 HS5 ! X X X X X X
PRES QZHS6 0.825 !
GROUP ! OS6-HS6
ATOM SI6 ISC4 1.100 ! |
ATOM OS6 IOC24 -0.675 ! SI6 >>>>> SI6
ATOM HS6 IHOY 0.400 ! / | \ / | \
BOND SI6 OS6 OS6 HS6 ! X X X X X X
PRES QZHS7 0.825 !
GROUP ! OS7-HS7
ATOM SI7 ISC4 1.100 ! |
ATOM OS7 IOC24 -0.675 ! SI7 >>>>> SI7
ATOM HS7 IHOY 0.400 ! / | \ / | \
BOND SI7 OS7 OS7 HS7 ! X X X X X X
PRES QZHS8 0.825 !
GROUP ! OS8-HS8
ATOM SI8 ISC4 1.100 ! |
ATOM OS8 IOC24 -0.675 ! SI8 >>>>> SI8
ATOM HS8 IHOY 0.400 ! / | \ / | \
BOND SI8 OS8 OS8 HS8 ! X X X X X X
PRES QZHS9 0.825 !
GROUP ! OS9-HS9
ATOM SI9 ISC4 1.100 ! |
ATOM OS9 IOC24 -0.675 ! SI9 >>>>> SI9
ATOM HS9 IHOY 0.400 ! / | \ / | \
BOND SI9 OS9 OS9 HS9 ! X X X X X X
PRES QZHS10 0.825 !
GROUP ! OS10-HS10
ATOM SI10 ISC4 1.100 ! |
ATOM OS10 IOC24 -0.675 ! SI10 >>>>> SI10
ATOM HS10 IHOY 0.400 ! / | \ / | \
BOND SI10 OS10 OS10 HS10 ! X X X X X X
PRES QZHS11 0.825 !
GROUP ! OS11-HS11
ATOM SI11 ISC4 1.100 ! |
ATOM OS11 IOC24 -0.675 ! SI11 >>>>> SI11
ATOM HS11 IHOY 0.400 ! / | \ / | \
BOND SI11 OS11 OS11 HS11 ! X X X X X X
PRES QZHS12 0.825 !
GROUP ! OS12-HS12
ATOM SI12 ISC4 1.100 ! |
ATOM OS12 IOC24 -0.675 ! SI12 >>>>> SI12
ATOM HS12 IHOY 0.400 ! / | \ / | \
BOND SI12 OS12 OS12 HS12 ! X X X X X X
PRES QZHD1 0.550 !
GROUP ! HD11-OD11 OD12-HD12
ATOM SI1 ISC4 1.100 ! \ /
ATOM OD11 IOC24 -0.675 ! SI1 >>>>>> SI1
ATOM HD11 IHOY 0.400 ! / \ / \
ATOM OD12 IOC24 -0.675 ! X X X X
ATOM HD12 IHOY 0.400 !
BOND SI1 OD11 SI1 OD12 OD11 HD11 OD12 HD12 !
PRES QZHD2 0.550 !
GROUP ! HD21-OD21 OD22-HD22
ATOM SI2 ISC4 1.100 ! \ /
ATOM OD21 IOC24 -0.675 ! SI2 >>>>>> SI2
ATOM HD21 IHOY 0.400 ! / \ / \
ATOM OD22 IOC24 -0.675 ! X X X X
ATOM HD22 IHOY 0.400 !
BOND SI2 OD21 SI2 OD22 OD21 HD21 OD22 HD22 !
PRES QZHD3 0.550 !
GROUP ! HD31-OD31 OD32-HD32
ATOM SI3 ISC4 1.100 ! \ /
ATOM OD31 IOC24 -0.675 ! SI3 >>>>>> SI3
ATOM HD31 IHOY 0.400 ! / \ / \
ATOM OD32 IOC24 -0.675 ! X X X X
ATOM HD32 IHOY 0.400 !
BOND SI3 OD31 SI3 OD32 OD31 HD31 OD32 HD32 !
PRES QZHD4 0.550 !
GROUP ! HD41-OD41 OD42-HD42
ATOM SI4 ISC4 1.100 ! \ /
ATOM OD41 IOC24 -0.675 ! SI4 >>>>>> SI4
ATOM HD41 IHOY 0.400 ! / \ / \
ATOM OD42 IOC24 -0.675 ! X X X X
ATOM HD42 IHOY 0.400 !
BOND SI4 OD41 SI4 OD42 OD41 HD41 OD42 HD42 !
PRES QZHD5 0.550 !
GROUP ! HD51-OD51 OD52-HD52
ATOM SI5 ISC4 1.100 ! \ /
ATOM OD51 IOC24 -0.675 ! SI5 >>>>>> SI5
ATOM HD51 IHOY 0.400 ! / \ / \
ATOM OD52 IOC24 -0.675 ! X X X X
ATOM HD52 IHOY 0.400 !
BOND SI5 OD51 SI5 OD52 OD51 HD51 OD52 HD52 !
PRES QZHD6 0.550 !
GROUP ! HD61-OD61 OD62-HD62
ATOM SI6 ISC4 1.100 ! \ /
ATOM OD61 IOC24 -0.675 ! SI6 >>>>>> SI6
ATOM HD61 IHOY 0.400 ! / \ / \
ATOM OD62 IOC24 -0.675 ! X X X X
ATOM HD62 IHOY 0.400 !
BOND SI6 OD61 SI6 OD62 OD61 HD61 OD62 HD62 !
PRES QZHD7 0.550 !
GROUP ! HD71-OD71 OD72-HD72
ATOM SI7 ISC4 1.100 ! \ /
ATOM OD71 IOC24 -0.675 ! SI7 >>>>>> SI7
ATOM HD71 IHOY 0.400 ! / \ / \
ATOM OD72 IOC24 -0.675 ! X X X X
ATOM HD72 IHOY 0.400 !
BOND SI7 OD71 SI7 OD72 OD71 HD71 OD72 HD72 !
PRES QZHD8 0.550 !
GROUP ! HD81-OD81 OD82-HD82
ATOM SI8 ISC4 1.100 ! \ /
ATOM OD81 IOC24 -0.675 ! SI8 >>>>>> SI8
ATOM HD81 IHOY 0.400 ! / \ / \
ATOM OD82 IOC24 -0.675 ! X X X X
ATOM HD82 IHOY 0.400 !
BOND SI8 OD81 SI8 OD82 OD81 HD81 OD82 HD82 !
PRES QZHD9 0.550 !
GROUP ! HD91-OD91 OD92-HD92
ATOM SI9 ISC4 1.100 ! \ /
ATOM OD91 IOC24 -0.675 ! SI9 >>>>>> SI9
ATOM HD91 IHOY 0.400 ! / \ / \
ATOM OD92 IOC24 -0.675 ! X X X X
ATOM HD92 IHOY 0.400 !
BOND SI9 OD91 SI9 OD92 OD91 HD91 OD92 HD92 !
PRES QZHD10 0.550 !
GROUP ! HD91-OD91 OD92-HD92
ATOM SI10 ISC4 1.100 ! \ /
ATOM OD101 IOC24 -0.675 ! SI9 >>>>>> SI9
ATOM HD101 IHOY 0.400 ! / \ / \
ATOM OD102 IOC24 -0.675 ! X X X X
ATOM HD102 IHOY 0.400 !
BOND SI10 OD101 SI10 OD102 OD101 HD101 OD102 HD102 !
PRES QZHD11 0.550 !
GROUP ! HD91-OD91 OD92-HD92
ATOM SI11 ISC4 1.100 ! \ /
ATOM OD111 IOC24 -0.675 ! SI9 >>>>>> SI9
ATOM HD111 IHOY 0.400 ! / \ / \
ATOM OD112 IOC24 -0.675 ! X X X X
ATOM HD112 IHOY 0.400 !
BOND SI11 OD111 SI11 OD112 OD111 HD111 OD112 HD112 !
PRES QZHD12 0.550 !
GROUP ! HD91-OD91 OD92-HD92
ATOM SI12 ISC4 1.100 ! \ /
ATOM OD121 IOC24 -0.675 ! SI9 >>>>>> SI9
ATOM HD121 IHOY 0.400 ! / \ / \
ATOM OD122 IOC24 -0.675 ! X X X X
ATOM HD122 IHOY 0.400 !
BOND SI12 OD121 SI12 OD122 OD121 HD121 OD122 HD122 !
!Hydroxyapatite surface protonation with single H for 010 (type B) case
PRES HBSP1 -1.600 !
GROUP ! O1 O1 - HSP1
ATOM P1 IPAP 1.000 ! | |
ATOM O1 IOAP1 -0.650 ! P1 >>>>> P1
ATOM O2 IOAP1 -0.784 ! / | \ / | \
ATOM O3 IOAP1 -0.783 ! X X X X X X
ATOM O4 IOAP1 -0.783 !
ATOM HS1 IHOP 0.400 !
BOND O1 HS1 !
IC O2 P1 O1 HS1 1.5430 106.40 -19.60 150.49 0.9300
PRES HBSP2 -1.600 !
GROUP ! O5 O5 - HSP2
ATOM P2 IPAP 1.000 ! | |
ATOM O5 IOAP1 -0.650 ! P2 >>>>> P2
ATOM O6 IOAP1 -0.784 ! / | \ / | \
ATOM O7 IOAP1 -0.783 ! X X X X X X
ATOM O8 IOAP1 -0.783 !
ATOM HS2 IHOP 0.400!
BOND O5 HS2 !
IC O6 P2 O5 HS2 1.5430 106.40 -19.60 150.49 0.9300
PRES HBSP3 -1.600 !
GROUP ! O1 O1 - HSP1
ATOM P3 IPAP 1.000 ! | |
ATOM O9 IOAP1 -0.650 ! P1 >>>>> P1
ATOM O10 IOAP1 -0.784 ! / | \ / | \
ATOM O11 IOAP1 -0.783 ! X X X X X X
ATOM O12 IOAP1 -0.783 !
ATOM HS3 IHOP 0.400 !
BOND O9 HS3 !
IC O10 P3 O9 HS3 1.5430 106.40 -19.60 150.49 0.9300
PRES HBSP4 -1.600!
GROUP ! O1 O1 - HSP1
ATOM P4 IPAP 1.000! | |
ATOM O13 IOAP1 -0.650 ! P1 >>>>> P1
ATOM O14 IOAP1 -0.784 ! / | \ / | \
ATOM O15 IOAP1 -0.783 ! X X X X X X
ATOM O16 IOAP1 -0.783 !
ATOM HS4 IHOP 0.400!
BOND O13 HS4 !
IC O14 P4 O13 HS4 1.5430 106.40 -19.60 150.49 0.9300
PRES HBSP5 -1.600!
GROUP ! O1 O1 - HSP1
ATOM P5 IPAP 1.000! | |
ATOM O17 IOAP1 -0.650 ! P1 >>>>> P1
ATOM O18 IOAP1 -0.784 ! / | \ / | \
ATOM O19 IOAP1 -0.783 ! X X X X X X
ATOM O20 IOAP1 -0.783 !
ATOM HS5 IHOP 0.400!
BOND O17 HS5 !
IC O18 P5 O17 HS5 1.5430 106.40 -19.60 150.49 0.9300
PRES HBSP6 -1.600!
GROUP ! O1 O1 - HSP1
ATOM P6 IPAP 1.000! | |
ATOM O21 IOAP1 -0.650 ! P1 >>>>> P1
ATOM O22 IOAP1 -0.784 ! / | \ / | \
ATOM O23 IOAP1 -0.783 ! X X X X X X
ATOM O24 IOAP1 -0.783 !
ATOM HS6 IHOP 0.400!
BOND O21 HS6 !
IC O22 P6 O21 HS6 1.5430 106.40 -19.60 150.49 0.9300
PRES HBSP7 -1.600!
GROUP ! O1 O1 - HSP1
ATOM P7 IPAP 1.000! | |
ATOM O25 IOAP1 -0.650 ! P1 >>>>> P1
ATOM O26 IOAP1 -0.784 ! / | \ / | \
ATOM O27 IOAP1 -0.783 ! X X X X X X
ATOM O28 IOAP1 -0.783 !
ATOM HS7 IHOP 0.400!
BOND O25 HS7 !
IC O26 P7 O25 HS7 1.5430 106.40 -19.60 150.49 0.9300
PRES HBSP8 -1.600!
GROUP ! O1 O1 - HSP1
ATOM P8 IPAP 1.000! | |
ATOM O29 IOAP1 -0.650 ! P1 >>>>> P1
ATOM O30 IOAP1 -0.784 ! / | \ / | \
ATOM O31 IOAP1 -0.783 ! X X X X X X
ATOM O32 IOAP1 -0.783 !
ATOM HS8 IHOP 0.400!
BOND O29 HS8 !
IC O30 P8 O29 HS8 1.5430 106.40 -19.60 150.49 0.9300
PRES HBSP9 -1.600!
GROUP ! O1 O1 - HSP1
ATOM P9 IPAP 1.000! | |
ATOM O33 IOAP1 -0.650 ! P1 >>>>> P1
ATOM O34 IOAP1 -0.784 ! / | \ / | \
ATOM O35 IOAP1 -0.783 ! X X X X X X
ATOM O36 IOAP1 -0.783 !
ATOM HS9 IHOP 0.400!
BOND O33 HS9 !
IC O34 P9 O33 HS9 1.5430 106.40 -19.60 150.49 0.9300
PRES HBSP10 -1.600 !
GROUP ! O1 O1 - HSP1
ATOM P10 IPAP 1.000 ! | |
ATOM O37 IOAP1 -0.650 ! P1 >>>>> P1
ATOM O38 IOAP1 -0.784 ! / | \ / | \
ATOM O39 IOAP1 -0.783 ! X X X X X X
ATOM O40 IOAP1 -0.783 !
ATOM HS10 IHOP 0.400 !
BOND O37 HS10 !
IC O38 P10 O37 HS10 1.5430 106.40 -19.60 150.49 0.9300
PRES HBSP11 -1.600 !
GROUP ! O1 O1 - HSP1
ATOM P11 IPAP 1.000 ! | |
ATOM O41 IOAP1 -0.650 ! P1 >>>>> P1
ATOM O42 IOAP1 -0.784 ! / | \ / | \
ATOM O43 IOAP1 -0.783 ! X X X X X X
ATOM O44 IOAP1 -0.783 !
ATOM HS11 IHOP 0.400 !
BOND O41 HS11 !
IC O42 P11 O41 HS11 1.5430 106.40 -19.60 150.49 0.9300
PRES HBSP12 -1.600 !
GROUP ! O1 O1 - HSP1
ATOM P12 IPAP 1.000 ! | |
ATOM O45 IOAP1 -0.650 ! P1 >>>>> P1
ATOM O46 IOAP1 -0.784 ! / | \ / | \
ATOM O47 IOAP1 -0.783 ! X X X X X X
ATOM O48 IOAP1 -0.783 !
ATOM HS12 IHOP 0.400!
BOND O45 HS12 !
IC O46 P12 O45 HS12 1.5430 106.40 -19.60 150.49 0.9300
!Hydroxyapatite surface protonation with single H for 001 (type A) case
PRES HASP1 -1.500 !
GROUP ! O1 O1 - HSP1
ATOM P1 IPAP 1.000 ! | |
ATOM O1 IOAP1 -0.650 ! P1 >>>>> P1
ATOM O2 IOAP1 -0.750 ! / | \ / | \
ATOM O3 IOAP1 -0.750 ! X X X X X X
ATOM O4 IOAP1 -0.750 !
ATOM HS1 IHOP 0.400 !
BOND O1 HS1 !
IC O2 P1 O1 HS1 1.5430 106.40 -19.60 150.49 0.9300
PRES HASP2 -1.500 !
GROUP ! O5 O5 - HSP2
ATOM P2 IPAP 1.000 ! | |
ATOM O5 IOAP1 -0.650 ! P2 >>>>> P2
ATOM O6 IOAP1 -0.750 ! / | \ / | \
ATOM O7 IOAP1 -0.750 ! X X X X X X
ATOM O8 IOAP1 -0.750 !
ATOM HS2 IHOP 0.400 !
BOND O5 HS2 !
IC O6 P2 O5 HS2 1.5430 106.40 -19.60 150.49 0.9300
PRES HASP3 -1.500 !
GROUP ! O1 O1 - HSP1
ATOM P3 IPAP 1.000 ! | |
ATOM O9 IOAP1 -0.650 ! P1 >>>>> P1
ATOM O10 IOAP1 -0.750 ! / | \ / | \
ATOM O11 IOAP1 -0.750 ! X X X X X X
ATOM O12 IOAP1 -0.750 !
ATOM HS3 IHOP 0.400 !
BOND O9 HS3 !
IC O10 P3 O9 HS3 1.5430 106.40 -19.60 150.49 0.9300
PRES HASP4 -1.500 !
GROUP ! O1 O1 - HSP1
ATOM P4 IPAP 1.000 ! | |
ATOM O13 IOAP1 -0.650 ! P1 >>>>> P1
ATOM O14 IOAP1 -0.750 ! / | \ / | \
ATOM O15 IOAP1 -0.750 ! X X X X X X
ATOM O16 IOAP1 -0.750 !
ATOM HS4 IHOP 0.400 !
BOND O13 HS4 !
IC O14 P4 O13 HS4 1.5430 106.40 -19.60 150.49 0.9300
PRES HASP5 -1.500 !
GROUP ! O1 O1 - HSP1
ATOM P5 IPAP 1.000 ! | |
ATOM O17 IOAP1 -0.650 ! P1 >>>>> P1
ATOM O18 IOAP1 -0.750 ! / | \ / | \
ATOM O19 IOAP1 -0.750 ! X X X X X X
ATOM O20 IOAP1 -0.750 !
ATOM HS5 IHOP 0.400 !
BOND O17 HS5 !
IC O18 P5 O17 HS5 1.5430 106.40 -19.60 150.49 0.9300
PRES HASP6 -1.500 !
GROUP ! O1 O1 - HSP1
ATOM P6 IPAP 1.000 ! | |
ATOM O21 IOAP1 -0.650 ! P1 >>>>> P1
ATOM O22 IOAP1 -0.750 ! / | \ / | \
ATOM O23 IOAP1 -0.750 ! X X X X X X
ATOM O24 IOAP1 -0.750 !
ATOM HS6 IHOP 0.400 !
BOND O21 HS6 !
IC O22 P6 O21 HS6 1.5430 106.40 -19.60 150.49 0.9300
PRES HASP7 -1.500 !
GROUP ! O1 O1 - HSP1
ATOM P7 IPAP 1.000 ! | |
ATOM O25 IOAP1 -0.650 ! P1 >>>>> P1
ATOM O26 IOAP1 -0.750 ! / | \ / | \
ATOM O27 IOAP1 -0.750 ! X X X X X X
ATOM O28 IOAP1 -0.750 !
ATOM HS7 IHOP 0.400 !
BOND O25 HS7 !
IC O26 P7 O25 HS7 1.5430 106.40 -19.60 150.49 0.9300
PRES HASP8 -1.500 !
GROUP ! O1 O1 - HSP1
ATOM P8 IPAP 1.000 ! | |
ATOM O29 IOAP1 -0.650 ! P1 >>>>> P1
ATOM O30 IOAP1 -0.750 ! / | \ / | \
ATOM O31 IOAP1 -0.750 ! X X X X X X
ATOM O32 IOAP1 -0.750 !
ATOM HS8 IHOP 0.400 !
BOND O29 HS8 !
IC O30 P8 O29 HS8 1.5430 106.40 -19.60 150.49 0.9300
PRES HASP9 -1.500 !
GROUP ! O1 O1 - HSP1
ATOM P9 IPAP 1.000 ! | |
ATOM O33 IOAP1 -0.650 ! P1 >>>>> P1
ATOM O34 IOAP1 -0.750 ! / | \ / | \
ATOM O35 IOAP1 -0.750 ! X X X X X X
ATOM O36 IOAP1 -0.750 !
ATOM HS9 IHOP 0.400 !
BOND O33 HS9 !
IC O34 P9 O33 HS9 1.5430 106.40 -19.60 150.49 0.9300
PRES HASP10 -1.500 !
GROUP ! O1 O1 - HSP1
ATOM P10 IPAP 1.000 ! | |
ATOM O37 IOAP1 -0.650 ! P1 >>>>> P1
ATOM O38 IOAP1 -0.750 ! / | \ / | \
ATOM O39 IOAP1 -0.750 ! X X X X X X
ATOM O40 IOAP1 -0.750 !
ATOM HS10 IHOP 0.400 !
BOND O37 HS10 !
IC O38 P10 O37 HS10 1.5430 106.40 -19.60 150.49 0.9300
PRES HASP11 -1.500 !
GROUP ! O1 O1 - HSP1
ATOM P11 IPAP 1.000 ! | |
ATOM O41 IOAP1 -0.650 ! P1 >>>>> P1
ATOM O42 IOAP1 -0.750 ! / | \ / | \
ATOM O43 IOAP1 -0.750 ! X X X X X X
ATOM O44 IOAP1 -0.750 !
ATOM HS11 IHOP 0.400 !
BOND O41 HS11 !
IC O42 P11 O41 HS11 1.5430 106.40 -19.60 150.49 0.9300
PRES HASP12 -1.500 !
GROUP ! O1 O1 - HSP1
ATOM P12 IPAP 1.000 ! | |
ATOM O45 IOAP1 -0.650 ! P1 >>>>> P1
ATOM O46 IOAP1 -0.750 ! / | \ / | \
ATOM O47 IOAP1 -0.750 ! X X X X X X
ATOM O48 IOAP1 -0.750 !
ATOM HS12 IHOP 0.400 !
BOND O45 HS12 !
IC O46 P12 O45 HS12 1.5430 106.40 -19.60 150.49 0.9300
PRES HADP1 -0.750 !
GROUP !
ATOM P1 IPAP 1.000 !
ATOM O1 IOAP1 -0.650 ! HD1- O1 O2 - HD2
ATOM O2 IOAP1 -0.650 ! \ /
ATOM O3 IOAP1 -0.625 ! P1 >>>>> P1
ATOM O4 IOAP1 -0.625 ! / \ / \
ATOM HD1 IHOP 0.400 ! X X X X
ATOM HD2 IHOP 0.400 !
BOND O1 HD1 O2 HD2 !
IC O3 P1 O1 HD1 1.5430 106.40 -19.60 150.49 0.9300
IC O4 P1 O2 HD2 1.5430 106.40 -19.60 150.49 0.9300
PRES HADP2 -0.750 !
GROUP !
ATOM P2 IPAP 1.000 !
ATOM O5 IOAP1 -0.650 ! HD1- O1 O2 - HD2
ATOM O6 IOAP1 -0.650 ! \ /
ATOM O7 IOAP1 -0.625 ! P1 >>>>> P1
ATOM O8 IOAP1 -0.625 ! / \ / \
ATOM HD3 IHOP 0.400 ! X X X X
ATOM HD4 IHOP 0.400 !
BOND O5 HD3 O6 HD4 !
IC O7 P2 O5 HD3 1.5430 106.40 -19.60 150.49 0.9300
IC O8 P2 O6 HD4 1.5430 106.40 -19.60 150.49 0.9300
PRES HADP3 -0.750 !
GROUP !
ATOM P3 IPAP 1.000 !
ATOM O9 IOAP1 -0.650 ! HD1- O1 O2 - HD2
ATOM O10 IOAP1 -0.650 ! \ /
ATOM O11 IOAP1 -0.625 ! P1 >>>>> P1
ATOM O12 IOAP1 -0.625 ! / \ / \
ATOM HD5 IHOP 0.400 ! X X X X
ATOM HD6 IHOP 0.400 !
BOND O9 HD5 O10 HD6 !
IC O11 P3 O9 HD5 1.5430 106.40 -19.60 150.49 0.9300
IC O12 P3 O10 HD6 1.5430 106.40 -19.60 150.49 0.9300
PRES HADP4 -0.750 !
GROUP !
ATOM P4 IPAP 1.000 !
ATOM O13 IOAP1 -0.650 ! HD1- O1 O2 - HD2
ATOM O14 IOAP1 -0.650 ! \ /
ATOM O15 IOAP1 -0.625 ! P1 >>>>> P1
ATOM O16 IOAP1 -0.625 ! / \ / \
ATOM HD7 IHOP 0.400 ! X X X X
ATOM HD8 IHOP 0.400 !
BOND O13 HD7 O14 HD8 !
IC O15 P4 O13 HD7 1.5430 106.40 -19.60 150.49 0.9300
IC O16 P4 O14 HD8 1.5430 106.40 -19.60 150.49 0.9300
PRES HADP5 -0.750 !
GROUP !
ATOM P5 IPAP 1.000 !
ATOM O17 IOAP1 -0.650 ! HD1- O1 O2 - HD2
ATOM O18 IOAP1 -0.650 ! \ /
ATOM O19 IOAP1 -0.625 ! P1 >>>>> P1
ATOM O20 IOAP1 -0.625 ! / \ / \
ATOM HD9 IHOP 0.400 ! X X X X
ATOM HD10 IHOP 0.400 !
BOND O17 HD9 O18 HD10 !
IC O19 P5 O17 HD9 1.5430 106.40 -19.60 150.49 0.9300
IC O20 P5 O18 HD10 1.5430 106.40 -19.60 150.49 0.9300
PRES HADP6 -0.750 !
GROUP !
ATOM P6 IPAP 1.000 !
ATOM O21 IOAP1 -0.650 ! HD1- O1 O2 - HD2
ATOM O22 IOAP1 -0.650 ! \ /
ATOM O23 IOAP1 -0.625 ! P1 >>>>> P1
ATOM O24 IOAP1 -0.625 ! / \ / \
ATOM HD11 IHOP 0.400 ! X X X X
ATOM HD12 IHOP 0.400 !
BOND O21 HD11 O22 HD12 !
IC O23 P6 O21 HD11 1.5430 106.40 -19.60 150.49 0.9300
IC O24 P6 O22 HD12 1.5430 106.40 -19.60 150.49 0.9300
PRES HADP7 -0.750 !
GROUP !
ATOM P7 IPAP 1.000 !
ATOM O25 IOAP1 -0.650 ! HD1- O1 O2 - HD2
ATOM O26 IOAP1 -0.650 ! \ /
ATOM O27 IOAP1 -0.625 ! P1 >>>>> P1
ATOM O28 IOAP1 -0.625 ! / \ / \
ATOM HD13 IHOP 0.400 ! X X X X
ATOM HD14 IHOP 0.400 !
BOND O25 HD13 O26 HD14 !
IC O27 P7 O25 HD13 1.5430 106.40 -19.60 150.49 0.9300
IC O28 P7 O26 HD14 1.5430 106.40 -19.60 150.49 0.9300
PRES HADP8 -0.750 !
GROUP !
ATOM P8 IPAP 1.000 !
ATOM O29 IOAP1 -0.650 ! HD1- O1 O2 - HD2
ATOM O30 IOAP1 -0.650 ! \ /
ATOM O31 IOAP1 -0.625 ! P1 >>>>> P1
ATOM O32 IOAP1 -0.625 ! / \ / \
ATOM HD15 IHOP 0.400 ! X X X X
ATOM HD16 IHOP 0.400 !
BOND O29 HD15 O30 HD16 !
IC O31 P8 O29 HD15 1.5430 106.40 -19.60 150.49 0.9300
IC O32 P8 O30 HD16 1.5430 106.40 -19.60 150.49 0.9300
PRES HADP9 -0.750 !
GROUP !
ATOM P9 IPAP 1.000 !
ATOM O33 IOAP1 -0.650 ! HD1- O1 O2 - HD2
ATOM O34 IOAP1 -0.650 ! \ /
ATOM O35 IOAP1 -0.625 ! P1 >>>>> P1
ATOM O36 IOAP1 -0.625 ! / \ / \
ATOM HD17 IHOP 0.400 ! X X X X
ATOM HD18 IHOP 0.400 !
BOND O33 HD17 O34 HD18 !
IC O35 P9 O33 HD17 1.5430 106.40 -19.60 150.49 0.9300
IC O36 P9 O34 HD18 1.5430 106.40 -19.60 150.49 0.9300
PRES HADP10 -0.750 !
GROUP !
ATOM P10 IPAP 1.000 !
ATOM O37 IOAP1 -0.650 ! HD1- O1 O2 - HD2
ATOM O38 IOAP1 -0.650 ! \ /
ATOM O39 IOAP1 -0.625 ! P1 >>>>> P1
ATOM O40 IOAP1 -0.625 ! / \ / \
ATOM HD19 IHOP 0.400 ! X X X X
ATOM HD20 IHOP 0.400 !
BOND O37 HD19 O38 HD20 !
IC O39 P10 O37 HD19 1.5430 106.40 -19.60 150.49 0.9300
IC O40 P10 O38 HD20 1.5430 106.40 -19.60 150.49 0.9300
PRES HADP11 -0.750 !
GROUP !
ATOM P11 IPAP 1.000 !
ATOM O41 IOAP1 -0.650 ! HD1- O1 O2 - HD2
ATOM O42 IOAP1 -0.650 ! \ /
ATOM O43 IOAP1 -0.625 ! P1 >>>>> P1
ATOM O44 IOAP1 -0.625 ! / \ / \
ATOM HD21 IHOP 0.400 ! X X X X
ATOM HD22 IHOP 0.400 !
BOND O41 HD21 O42 HD22 !
IC O43 P11 O41 HD21 1.5430 106.40 -19.60 150.49 0.9300
IC O44 P11 O42 HD22 1.5430 106.40 -19.60 150.49 0.9300
PRES HADP12 -0.750 !
GROUP !
ATOM P12 IPAP 1.000 !
ATOM O45 IOAP1 -0.650 ! HD1- O1 O2 - HD2
ATOM O46 IOAP1 -0.650 ! \ /
ATOM O47 IOAP1 -0.625 ! P1 >>>>> P1
ATOM O48 IOAP1 -0.625 ! / \ / \
ATOM HD23 IHOP 0.400 ! X X X X
ATOM HD24 IHOP 0.400 !
BOND O45 HD23 O46 HD24 !
IC O47 P12 O45 HD23 1.5430 106.40 -19.60 150.49 0.9300
IC O48 P12 O46 HD24 1.5430 106.40 -19.60 150.49 0.9300
!!PRES QZOHX1 0.000 !
!!GROUP ! O3 H5-O3
!!ATOM SI1 ISC4 1.100 ! \ >>>>> \
!!ATOM O3 IOAP1 -0.550 ! SI1 SI1
!!ATOM O4 IOAP1 -0.550 ! \ \
!!ATOM H11 IHOY 0.000 ! O4 O4
!!BOND O3 H11 !
!!! quartz_terminal patch
!!!IC I J K L R(I(J/K))T(I(JK/KJ)) PHI T(JKL) R(KL)
!! IC O4 SI1 O3 H11 1.5430 106.40 -19.60 150.49 0.9300
!
!PRES QZHXZ1
!ATOM O1 IOC23 -0.550 ! SI1 SI1
!ATOM O2 IOC23 -0.550 ! \ \
!ATOM HY1 IHOY 0.000 ! O2 O2
!BOND O1 HY1 !
!! quartz_terminal patch
!!IC I J K L R(I(J/K))T(I(JK/KJ)) PHI T(JKL) R(KL)
! IC O2 SI1 O1 HY1 1.5430 106.40 -19.60 150.49 0.9300
!
!PRES QZXC1 0.000!
!BOND 1SI2 2OX1 !
!
!PRES QZAX1 0.000 !quartz 001 x surface add silicon oxide to make Q2 surface
!GROUP
!ATOM SX1 ISC4 0.000!
!ATOM OX1 IOC23 0.000!
!ATOM OX2 IOC23 0.000!
!ATOM OX3 IOC23 0.000!
!ATOM HX12 IHOY 0.000!
!ATOM HX13 IHOY 0.000!
!BOND O9 SX1 OX1 SX1 SX1 OX2 SX1 OX3
!BOND OX2 HX12 OX3 HX13
!!IC I J K L R(I(J/K))T(I(JK/KJ)) PHI T(JKL) R(KL)
! IC O8 SI5 O9 SX1 1.5584 108.55 -124.89 163.80 1.5527
! IC SI5 O9 SX1 OX1 1.5970 144.04 -179.0 91.64 1.7847 !O13-H7
! IC SI5 O9 SX1 OX2 1.6010 146.80 43.76 113.43 1.6387
! IC SI5 O9 SX1 OX3 1.6010 146.80 -62.35 113.43 1.6387
! IC O9 SX1 OX2 HX12 1.5430 106.40 7.96 150.49 0.9300
! IC O9 SX1 OX3 HX13 1.6235 119.73 43.87 121.74 0.9300
!
!PRES QZAXN 0.000 !quartz 001 x surface add silicon oxide to make Q2 surface
!GROUP
!ATOM SXN ISC4 0.000!
!ATOM ON1 IOC23 0.000!
!ATOM ON2 IOC23 0.000!
!ATOM ON3 IOC23 0.000!
!ATOM ON4 IOC23 0.000!
!ATOM HN2 IHOY 0.000!
!ATOM HN3 IHOY 0.000!
!BOND SI4 ON1 ON1 SXN SXN ON2 SXN ON3 SXN ON4
!BOND ON2 HN2 ON3 HN3
!!IC I J K L R(I(J/K))T(I(JK/KJ)) PHI T(JKL) R(KL)
! IC SI6 O11 SI4 ON1 1.5584 108.55 104.89 100.80 1.5527
! IC O11 SI4 ON1 SXN 1.5584 108.55 88.89 150.80 1.5527
! IC SI4 ON1 SXN ON4 1.5970 144.04 43.0 91.64 1.7847 !O13-H7
! IC SI4 ON1 SXN ON2 1.6010 146.80 -179.54 113.43 1.6387
! IC SI4 ON1 SXN ON3 1.6010 146.80 -69.38 113.43 1.6387
! IC ON1 SXN ON2 HN2 1.5430 106.40 7.96 150.49 0.9300
! IC ON1 SXN ON3 HN3 1.6235 119.73 43.87 121.74 0.9300
!
!PRES QZXCN 0.000!
!BOND 1SI3 2ON4 !
!
!PRES QZIAY1 2.200!
!GROUP ! 3SI1 2SI1 H7 H8
!ATOM SI2 ISC4 1.100! 3O2 2O1 O13 O14
!ATOM O4 IOC23 -0.550! 1SI3 >>>>> 1SI3
!ATOM O5 IOC23 -0.550! / \ / \
!ATOM IOY1 IOC23 0.000! 1O5 1O6 1O5 1O6
!ATOM IOY2 IOC23 0.000! / \ / \
!ATOM HY11 IHOY 0.000! 1SI2 1SI4 1SI2 1SI4
!ATOM HY21 IHOY 0.000!
!BOND SI2 IOY1 IOY1 HY11 SI2 IOY2 IOY2 HY21 !
!!IC I J K L R(I(J/K))T(I(JK/KJ)) PHI T(JKL) R(KL)
! IC SI1 O4 SI2 IOY1 1.5970 144.04 -68.75 91.64 1.7847 !O13-H7
! IC O4 SI2 IOY1 HY11 1.6269 91.63 -41.39 160.92 0.9300 !O13-H7
!! IC SI3 O5 SI2 IOY1 1.6385 143.76 123.37 105.64 1.7848 !O13-H7
!! IC O5 SI2 IOY1 HY11 1.6235 105.64 -174.50 160.92 0.9300 !O13-H7
! IC SI1 O4 SI2 IOY2 1.5970 144.04 -145.0 95.28 1.5821 !O14-H8
! IC O4 SI2 IOY2 HY21 1.6269 95.28 156.79 121.74 0.9300 !O14-H8
! IC SI3 O5 SI2 IOY2 1.6385 143.76 -15.42 142.17 1.5822 !O14-H8
!! IC O5 SI2 IOY2 HY21 1.6235 142.17 29.03 121.74 0.9300 !O14-H8
!
!PRES QZAYN 0.000 !quartz 001 x surface add silicon oxide to make Q2 surface
!GROUP
!ATOM SYN ISC4 0.000!
!ATOM ON5 IOC23 0.000!
!ATOM ON6 IOC23 0.000!
!ATOM HN51 IHOY 0.000!
!ATOM HN61 IHOY 0.000!
!BOND O12 SYN SYN ON5 SYN ON6
!BOND ON5 HN51 ON6 HN61
!!IC I J K L R(I(J/K))T(I(JK/KJ)) PHI T(JKL) R(KL)
! IC O11 SI6 O12 SYN 1.5584 108.55 -140.00 150.80 1.5527
! IC SI6 O12 SYN ON5 1.5970 144.04 -151.90 91.64 1.7847 !O13-H7
! IC SI6 O12 SYN ON6 1.6010 146.80 -26.0 113.43 1.6387
! IC O12 SYN ON5 HN51 1.5430 106.40 7.96 150.49 0.9300
! IC O12 SYN ON6 HN61 1.6235 119.73 43.87 121.74 0.9300
!
!PRES QZYCN 0.000!
!BOND 1SYN 2O8 !
!
!PRES QZOHX1 0.000 !
!GROUP ! O3 H5-O3
!ATOM SI1 ISC4 1.100 ! \ >>>>> \
!ATOM O1 IOC23 -0.550 ! SI1 SI1
!ATOM O3 IOC23 -0.550 ! \ \
!ATOM H11 IHOY 0.000 ! O4 O4
!ATOM H31 IHOY 0.000!
!BOND O1 H11 O3 H31 !
!! quartz_terminal patch
!!IC I J K L R(I(J/K))T(I(JK/KJ)) PHI T(JKL) R(KL)
! IC O4 SI1 O3 H31 1.5430 106.40 -19.60 150.49 0.9300
! IC O4 SI1 O1 H11 1.5430 106.40 -19.60 150.49 0.9300
!
!PRES QZOHX2 0.000 !
!GROUP ! O3 H5-O3
!ATOM SI5 ISC4 1.100 ! \ >>>>> \
!ATOM O8 IOC23 -0.550 ! SI1 SI1
!ATOM O9 IOC23 -0.550 ! \ \
!ATOM H81 IHOY 0.000 ! O4 O4
!ATOM H91 IHOY 0.000!
!BOND O8 H81 O9 H91 !
!! quartz_terminal patch
!!IC I J K L R(I(J/K))T(I(JK/KJ)) PHI T(JKL) R(KL)
! IC O10 SI5 O8 H81 1.5430 106.40 -19.60 150.49 0.9300
! IC O10 SI5 O9 H91 1.5430 106.40 -19.60 150.49 0.9300
!
!PRES QZOHX3 0.000 !
!GROUP ! O3 H5-O3
!ATOM SI3 ISC4 1.100 ! \ >>>>> \
!ATOM O2 IOC23 -0.550 ! SI1 SI1
!ATOM H21 IHOY 0.000 ! O4 O4
!ATOM H51 IHOY 0.000!
!BOND SI3 O2 O2 H21 O5 H51 !
!! quartz_terminal patch
!!IC I J K L R(I(J/K))T(I(JK/KJ)) PHI T(JKL) R(KL)
! IC SI4 O6 SI3 O2 1.5430 106.40 123.38 150.49 0.9300
! IC O6 SI3 O5 H51 1.5430 106.40 -19.60 150.49 0.9300
! IC O6 SI3 O2 H21 1.5430 106.40 -19.60 150.49 0.9300
!
!PRES QZDHX1 0.000 !
!GROUP ! O3 H5-O3
!DELE ATOM SI1
!DELE ATOM SI2
!DELE ATOM O1
!DELE ATOM O2
!DELE ATOM O3
!DELE ATOM O4
!!ATOM O2 IOC23 0.000
!
!!ATOM SI1 ISC4 1.100 ! \ >>>>> \
!!ATOM O1 IOC23 -0.550 ! SI1 SI1
!!ATOM O3 IOC23 -0.550 ! \ \
!!ATOM H11 IHOY 0.000 ! O4 O4
!!ATOM H31 IHOY 0.000!
!!BOND O1 H11 O3 H31 !
!!! quartz_terminal patch
!!!IC I J K L R(I(J/K))T(I(JK/KJ)) PHI T(JKL) R(KL)
!! IC O4 SI1 O3 H31 1.5430 106.40 -19.60 150.49 0.9300
!! IC O4 SI1 O1 H11 1.5430 106.40 -19.60 150.49 0.9300
!
!
!PRES QZOHX6 0.000 !
!GROUP ! O12 H7-O12 O17-H8
!ATOM SI6 ISC4 1.100 ! \ >>>>> \ /
!ATOM O12 IOC23 -0.550 ! SI6 SI6
!ATOM OX6 IOC23 -0.550 ! \ \
!ATOM H61 IHOY 0.000 ! O10 O10
!ATOM H62 IHOY 0.550 !
!BOND O12 H62 SI6 OX6 OX6 H61 !
!!IC I J K L R(I(J/K))T(I(JK/KJ)) PHI T(JKL) R(KL)
! IC SI4 O11 SI6 OX6 1.6385 114.5 -160.00 114.5 1.5822!ok
! IC OX6 SI6 O12 H62 1.5430 106.40 7.96 150.49 0.9300
! IC O12 SI6 OX6 H61 1.6235 119.73 43.87 121.74 0.9300
!
!!PRES TEST 0.000 !
!!GROUP
!!ATOM SX1 ISC4 0.000!
!!ATOM OX1 IOC23 0.000!
!!ATOM OX2 IOC23 0.000!
!!ATOM OX3 IOC23 0.000!
!!BOND SI2 OX1 OX1 SX1 SX1 OX2 SX1 OX3 !SX1 OX4
!!!IC I J K L R(I(J/K))T(I(JK/KJ)) PHI T(JKL) R(KL)
!! IC SI3 O5 SI2 OX1 1.5970 144.04 -119.74 91.64 1.7847 !O13-H7
!! IC O4 SI2 OX1 SX1 1.6328 106.31 -151.9 110.59 1.638
!! IC SI2 OX1 SX1 OX2 1.6010 146.80 100.54 113.43 1.6387
!! IC SI2 OX1 SX1 OX3 1.6010 146.80 180.00 113.43 1.6387
!
!!PRES QZOHX2 0.000 !
!!GROUP ! O9 H13-O9
!!ATOM SI5 ISC4 1.100 ! \ >>>>> \
!!ATOM O8 IOC23 -0.550 ! SI5 SI5
!!ATOM O9 IOC23 -0.550 ! \ \
!!ATOM H13 IHOY 0.000 ! O8 O8
!!BOND O9 H13 !
!!! quartz_terminal patch
!!!IC I J K L R(I(J/K))T(I(JK/KJ)) PHI T(JKL) R(KL)
!! IC O8 SI5 O9 H13 1.5430 106.40 -19.60 150.49 0.9300
!!
!!PRES QZOHX3 0.000 !
!!GROUP ! O4 - O4 O21-H21
!!ATOM SI2 ISC4 1.100 ! \ >>>>> \ /
!!ATOM O4 IOC23 -0.550 ! SI2 SI2
!!ATOM O21 IOC23 -0.550 ! \ \
!!ATOM H21 IHOY 0.550 ! O5 O5
!!BOND SI2 O21 O21 H21 !
!!! quartz_terminal patch
!!!IC I J K L R(I(J/K))T(I(JK/KJ)) PHI T(JKL) R(KL)
!! IC O4 SI3 O21 H21 1.6328 106.31 -151.9 110.59 0.9459
!! !IC O4 O5 *SI3 O21 1.6421 106.45 113.88 106.31 1.6521
!! IC SI3 O5 SI2 O21 1.5970 144.04 -119.74 91.64 1.7847 !O13-H7
!
!PRES QZHXZ3 0.000 !
!GROUP ! O12 H14-O12
!ATOM SI6 ISC4 1.100 ! \ >>>>> \
!ATOM O12 IOC23 -0.550 ! SI6 SI6
!ATOM H14 IHOY 0.000 ! \ \
!BOND O12 H14 ! O10 O10
!! quartz_terminal patch
!!IC I J K L R(I(J/K))T(I(JK/KJ)) PHI T(JKL) R(KL)
! IC O10 SI6 O12 H14 1.5430 106.40 60.00 150.49 0.9300
!
!PRES QZOHX5 0.000 !
!GROUP ! O5 - O5 O18-H9
!ATOM SI3 ISC4 1.100 ! \ >>>>> \ /
!ATOM O5 IOC23 -0.550 ! SI3 SI3
!ATOM O18 IOC23 -0.550 ! \ \
!ATOM H16 IHOY 0.550 ! O6 O6
!BOND SI3 O18 O18 H16 !
!! quartz_terminal patch
!!IC I J K L R(I(J/K))T(I(JK/KJ)) PHI T(JKL) R(KL)
! IC O5 SI3 O18 H16 1.6328 106.31 83.07 110.59 0.9459
! IC O5 O6 *SI3 O18 1.6421 106.45 113.88 106.31 1.6521
!
!!PRES QZOHX6 0.000 !
!!GROUP ! O4 - O4 O21-H21
!!ATOM SI4 ISC4 1.100 ! \ >>>>> \ /
!!ATOM O11 IOC23 -0.550 ! SI2 SI2
!!ATOM OX6 IOC23 -0.550 ! \ \
!!ATOM HX6 IHOY 0.550 ! O5 O5
!!BOND SI4 OX6 OX6 HX6 !
!!! quartz_terminal patch
!!!IC I J K L R(I(J/K))T(I(JK/KJ)) PHI T(JKL) R(KL)
!! IC O11 SI4 OX6 HX6 1.6328 106.31 -151.9 110.59 0.9459
!! IC SI3 O6 SI4 OX6 1.5970 144.04 -119.74 91.64 1.7847 !O13-H7
!
!
!PRES QZOHY1 0.000! H7
!GROUP ! |
!ATOM SI5 ISC4 1.100! O8 O8
!ATOM O7 IOC23 -0.550! \ >>>>> \
!ATOM O8 IOC23 -0.550! SI5 SI5
!ATOM HY1 IHOY 0.000! \ \
!BOND O8 HY1 ! O7 O7
!! quartz_terminal patch
!!IC I J K L R(I(J/K))T(I(JK/KJ)) PHI T(JKL) R(KL)
! IC O7 SI5 O8 HY1 1.6222 110.46 -56.11 138.88 0.9300
!
!PRES QZOHY2 0.000! H7
!GROUP ! |
!ATOM SI6 ISC4 1.100! O8 O8
!ATOM O11 IOC23 -0.550! \ >>>>> \
!ATOM O12 IOC23 -0.550! SI5 SI5
!ATOM HY2 IHOY 0.000! \ \
!BOND O12 HY2 ! O7 O7
!! quartz_terminal patch
!!IC I J K L R(I(J/K))T(I(JK/KJ)) PHI T(JKL) R(KL)
! IC O11 SI5 O12 HY2 1.6222 110.46 -56.11 138.88 0.9300
!
!PRES QZOHY3 2.200!
!GROUP ! HY3 HY4
!ATOM SI1 ISC4 1.100! \ / \ /
!ATOM SI2 ISC4 1.100! O4 O5 IOY3 IOY4
!ATOM SI3 ISC4 1.100! \ / \ /
!ATOM O4 IOC23 -0.550! SI2 >>>>> SI2
!ATOM O5 IOC23 -0.550! / \ / \
!ATOM IOY3 IOC23 0.000! O4 O5 O4 O5
!ATOM IOY4 IOC23 0.000! / \ / \
!ATOM HY3 IHOY 0.000! SI1 SI3 SI1 SI3
!ATOM HY4 IHOY 0.000!
!BOND SI2 IOY3 IOY3 HY3 SI2 IOY4 IOY4 HY4 !
!!IC I J K L R(I(J/K))T(I(JK/KJ)) PHI T(JKL) R(KL)
! IC SI1 O4 SI2 IOY3 1.5970 144.04 -91.64 91.64 1.7847 !O13-H7
! IC O4 SI2 IOY3 HY3 1.6269 91.63 -109.0 160.92 0.9300 !O13-H7
! IC SI3 O5 SI2 IOY3 1.6385 143.76 104.0 105.64 1.7848 !O13-H7
! IC O5 SI2 IOY3 HY3 1.6235 105.64 -174.50 160.92 0.9300 !O13-H7
! IC SI1 O4 SI2 IOY4 1.5970 144.04 172.35 95.28 1.5821 !O14-H8
! IC O4 SI2 IOY4 HY4 1.6269 95.28 156.79 121.74 0.9300 !O14-H8
! IC SI3 O5 SI2 IOY4 1.6385 143.76 -15.42 142.17 1.5822 !O14-H8
! IC O5 SI2 IOY4 HY4 1.6235 142.17 29.03 121.74 0.9300 !O14-H8
!
!PRES QZOHZ1 -0.550 !
!GROUP ! O4 O4
!ATOM SI1 ISC4 1.100 ! | |
!ATOM O1 IOC23 -0.550 ! SI1 SI1
!ATOM O2 IOC23 -0.550 ! / \ / \
!ATOM O4 IOC23 -0.550 ! O1 O2 >>>>> O1 O2
!ATOM H1 IHOY 0.000 ! / \
!ATOM H2 IHOY 0.000 ! H1 H2
!BOND O1 H1 O2 H2 !
!! quartz_terminal patch
!!IC I J K L R(I(J/K))T(I(JK/KJ)) PHI T(JKL) R(KL)
! IC O4 SI1 O1 H1 1.5430 102.46 164.68 121.74 1.5821
! IC O4 SI1 O2 H2 1.5430 116.22 10.19 160.92 0.9300
!
!PRES QZOHZ2 -0.550 !
!GROUP ! O8 O8
!ATOM SI5 ISC4 1.100 ! | |
!ATOM O8 IOC23 -0.550 ! SI5 SI5
!ATOM O9 IOC23 -0.550 ! / \ / \
!ATOM O10 IOC23 -0.550 ! O9 O10 >>>>> O9 O10
!ATOM H3 IHOY 0.000 ! / \
!ATOM H4 IHOY 0.000 ! H3 H4
!BOND O9 H3 O10 H4 !
!! quartz_terminal patch
!!IC I J K L R(I(J/K))T(I(JK/KJ)) PHI T(JKL) R(KL)
! IC O8 SI5 O9 H3 1.5584 108.55 -124.89 163.80 1.5527
! IC O8 SI5 O10 H4 1.5584 106.88 -176.47 147.88 0.9300
!
!PRES QZOHZ3 2.200!
!GROUP ! 3SI1 2SI1 H7 H8
!ATOM SI2 ISC4 1.100! \ / \ /
!ATOM SI3 ISC4 1.100! 3O2 2O1 O13 O14
!ATOM SI4 ISC4 1.100! \ / \ /
!ATOM O5 IOC23 -0.550! 1SI3 >>>>> 1SI3
!ATOM O6 IOC23 -0.550! / \ / \
!ATOM O13 IOC23 0.000! 1O5 1O6 1O5 1O6
!ATOM O14 IOC23 0.000! / \ / \
!ATOM H7 IHOY 0.000! 1SI2 1SI4 1SI2 1SI4
!ATOM H8 IHOY 0.000!
!BOND SI3 O13 O13 H7 SI3 O14 O14 H8 !
!!IC I J K L R(I(J/K))T(I(JK/KJ)) PHI T(JKL) R(KL)
! IC SI2 O5 SI3 O13 1.5970 144.04 68.75 91.64 1.7847 !O13-H7
! IC O5 SI3 O13 H7 1.6269 91.63 74.39 160.92 0.9300 !O13-H7
! IC SI4 O6 SI3 O13 1.6385 143.76 123.37 105.64 1.7848 !O13-H7
! IC O6 SI3 O13 H7 1.6235 105.64 -174.50 160.92 0.9300 !O13-H7
! IC SI2 O5 SI3 O14 1.5970 144.04 172.35 95.28 1.5821 !O14-H8
! IC O5 SI3 O14 H8 1.6269 95.28 156.79 121.74 0.9300 !O14-H8
! IC SI4 O6 SI3 O14 1.6385 143.76 -15.42 142.17 1.5822 !O14-H8
! IC O6 SI3 O14 H8 1.6235 142.17 29.03 121.74 0.9300 !O14-H8
!
!PRES QZOHZ4 2.200!
!GROUP ! 2SI5 3SI5 H9 H10
!ATOM SI2 ISC4 1.100! \ / \ /
!ATOM SI4 ISC4 1.100! 2O10 3O9 O15 O16
!ATOM SI6 ISC4 1.100! \ / \ /
!ATOM O11 IOC23 -0.550! 1SI6 >>>>> 1SI6
!ATOM O12 IOC23 -0.550! / \ / \
!ATOM O15 IOC23 0.000! 1O11 1O12 1O11 1O12
!ATOM O16 IOC23 0.000! / \ / \
!ATOM H9 IHOY 0.000! 1SI4 1SI2 1SI4 1SI2
!ATOM H10 IHOY 0.000!
!BOND SI6 O15 O15 H9 SI6 O16 O16 H10 !
!!IC I J K L R(I(J/K))T(I(JK/KJ)) PHI T(JKL) R(KL)
! IC SI4 O11 SI6 O15 1.6147 144.53 94.28 105.24 1.6759
! IC O11 SI6 O15 H9 1.5539 105.24 7.88 147.88 0.9300
! IC SI2 O12 SI6 O15 1.4929 137.38 115.72 106.49 1.6759
! IC O12 SI6 O15 H9 1.5955 114.56 126.51 147.88 0.9300
! IC SI4 O11 SI6 O16 1.6147 144.53 -160.99 114.56 1.5527
! IC O11 SI6 O16 H10 1.5539 114.56 -179.36 163.80 0.9300
! IC SI2 O12 SI6 O16 1.4929 137.38 7.91 119.73 1.5527
! IC O12 SI6 O16 H10 1.5955 119.73 43.95 163.80 0.9300
!Hydroxyapatite surface protonation with double H for 010 (type B) case
PRES HBDP1 -0.850 !
GROUP !
ATOM P1 IPAP 1.000 !
ATOM O1 IOAP1 -0.650 ! HD1- O1 O2 - HD2
ATOM O2 IOAP1 -0.650 ! \ /
ATOM O3 IOAP1 -0.675 ! P1 >>>>> P1
ATOM O4 IOAP1 -0.675 ! / \ / \
ATOM HD1 IHOP 0.400 ! X X X X
ATOM HD2 IHOP 0.400 !
BOND O1 HD1 O2 HD2 !
IC O3 P1 O1 HD1 1.5430 106.40 -19.60 150.49 0.9300
IC O4 P1 O2 HD2 1.5430 106.40 -19.60 150.49 0.9300
PRES HBDP2 -0.850 !
GROUP !
ATOM P2 IPAP 1.000 !
ATOM O5 IOAP1 -0.650 ! HD1- O1 O2 - HD2
ATOM O6 IOAP1 -0.650 ! \ /
ATOM O7 IOAP1 -0.675 ! P1 >>>>> P1
ATOM O8 IOAP1 -0.675 ! / \ / \
ATOM HD3 IHOP 0.400 ! X X X X
ATOM HD4 IHOP 0.400 !
BOND O5 HD3 O6 HD4 !
IC O7 P2 O5 HD3 1.5430 106.40 -19.60 150.49 0.9300
IC O8 P2 O6 HD4 1.5430 106.40 -19.60 150.49 0.9300
PRES HBDP3 -0.850 !
GROUP !
ATOM P3 IPAP 1.000 !
ATOM O9 IOAP1 -0.650 ! HD1- O1 O2 - HD2
ATOM O10 IOAP1 -0.650 ! \ /
ATOM O11 IOAP1 -0.675 ! P1 >>>>> P1
ATOM O12 IOAP1 -0.675 ! / \ / \
ATOM HD5 IHOP 0.400 ! X X X X
ATOM HD6 IHOP 0.400 !
BOND O9 HD5 O10 HD6 !
IC O11 P3 O9 HD5 1.5430 106.40 -19.60 150.49 0.9300
IC O12 P3 O10 HD6 1.5430 106.40 -19.60 150.49 0.9300
PRES HBDP4 -0.850 !
GROUP !
ATOM P4 IPAP 1.000 !
ATOM O13 IOAP1 -0.650 ! HD1- O1 O2 - HD2
ATOM O14 IOAP1 -0.650 ! \ /
ATOM O15 IOAP1 -0.675 ! P1 >>>>> P1
ATOM O16 IOAP1 -0.675 ! / \ / \
ATOM HD7 IHOP 0.400 ! X X X X
ATOM HD8 IHOP 0.400 !
BOND O13 HD7 O14 HD8 !
IC O15 P4 O13 HD7 1.5430 106.40 -19.60 150.49 0.9300
IC O16 P4 O14 HD8 1.5430 106.40 -19.60 150.49 0.9300
PRES HBDP5 -0.850 !
GROUP !
ATOM P5 IPAP 1.000 !
ATOM O17 IOAP1 -0.650 ! HD1- O1 O2 - HD2
ATOM O18 IOAP1 -0.650 ! \ /
ATOM O19 IOAP1 -0.675 ! P1 >>>>> P1
ATOM O20 IOAP1 -0.675 ! / \ / \
ATOM HD9 IHOP 0.400 ! X X X X
ATOM HD10 IHOP 0.400 !
BOND O17 HD9 O18 HD10 !
IC O19 P5 O17 HD9 1.5430 106.40 -19.60 150.49 0.9300
IC O20 P5 O18 HD10 1.5430 106.40 -19.60 150.49 0.9300
PRES HBDP6 -0.850 !
GROUP !
ATOM P6 IPAP 1.000 !
ATOM O21 IOAP1 -0.650 ! HD1- O1 O2 - HD2
ATOM O22 IOAP1 -0.650 ! \ /
ATOM O23 IOAP1 -0.675 ! P1 >>>>> P1
ATOM O24 IOAP1 -0.675 ! / \ / \
ATOM HD11 IHOP 0.400 ! X X X X
ATOM HD12 IHOP 0.400 !
BOND O21 HD11 O22 HD12 !
IC O23 P6 O21 HD11 1.5430 106.40 -19.60 150.49 0.9300
IC O24 P6 O22 HD12 1.5430 106.40 -19.60 150.49 0.9300
PRES HBDP7 -0.850 !
GROUP !
ATOM P7 IPAP 1.000 !
ATOM O25 IOAP1 -0.650 ! HD1- O1 O2 - HD2
ATOM O26 IOAP1 -0.650 ! \ /
ATOM O27 IOAP1 -0.675 ! P1 >>>>> P1
ATOM O28 IOAP1 -0.675 ! / \ / \
ATOM HD13 IHOP 0.400 ! X X X X
ATOM HD14 IHOP 0.400 !
BOND O25 HD13 O26 HD14 !
IC O27 P7 O25 HD13 1.5430 106.40 -19.60 150.49 0.9300
IC O28 P7 O26 HD14 1.5430 106.40 -19.60 150.49 0.9300
PRES HBDP8 -0.850 !
GROUP !
ATOM P8 IPAP 1.000 !
ATOM O29 IOAP1 -0.650 ! HD1- O1 O2 - HD2
ATOM O30 IOAP1 -0.650 ! \ /
ATOM O31 IOAP1 -0.675 ! P1 >>>>> P1
ATOM O32 IOAP1 -0.675 ! / \ / \
ATOM HD15 IHOP 0.400 ! X X X X
ATOM HD16 IHOP 0.400 !
BOND O29 HD15 O30 HD16 !
IC O31 P8 O29 HD15 1.5430 106.40 -19.60 150.49 0.9300
IC O32 P8 O30 HD16 1.5430 106.40 -19.60 150.49 0.9300
PRES HBDP9 -0.850 !
GROUP !
ATOM P9 IPAP 1.000 !
ATOM O33 IOAP1 -0.650 ! HD1- O1 O2 - HD2
ATOM O34 IOAP1 -0.650 ! \ /
ATOM O35 IOAP1 -0.675 ! P1 >>>>> P1
ATOM O36 IOAP1 -0.675 ! / \ / \
ATOM HD17 IHOP 0.400 ! X X X X
ATOM HD18 IHOP 0.400 !
BOND O33 HD17 O34 HD18 !
IC O35 P9 O33 HD17 1.5430 106.40 -19.60 150.49 0.9300
IC O36 P9 O34 HD18 1.5430 106.40 -19.60 150.49 0.9300
PRES HBDP10 -0.850 !
GROUP !
ATOM P10 IPAP 1.000 !
ATOM O37 IOAP1 -0.650 ! HD1- O1 O2 - HD2
ATOM O38 IOAP1 -0.650 ! \ /
ATOM O39 IOAP1 -0.675 ! P1 >>>>> P1
ATOM O40 IOAP1 -0.675 ! / \ / \
ATOM HD19 IHOP 0.400 ! X X X X
ATOM HD20 IHOP 0.400 !
BOND O37 HD19 O38 HD20 !
IC O39 P10 O37 HD19 1.5430 106.40 -19.60 150.49 0.9300
IC O40 P10 O38 HD20 1.5430 106.40 -19.60 150.49 0.9300
PRES HBDP11 -0.850 !
GROUP !
ATOM P11 IPAP 1.000 !
ATOM O41 IOAP1 -0.650 ! HD1- O1 O2 - HD2
ATOM O42 IOAP1 -0.650 ! \ /
ATOM O43 IOAP1 -0.675 ! P1 >>>>> P1
ATOM O44 IOAP1 -0.675 ! / \ / \
ATOM HD21 IHOP 0.400 ! X X X X
ATOM HD22 IHOP 0.400 !
BOND O41 HD21 O42 HD22 !
IC O43 P11 O41 HD21 1.5430 106.40 -19.60 150.49 0.9300
IC O44 P11 O42 HD22 1.5430 106.40 -19.60 150.49 0.9300
PRES HBDP12 -0.850 !
GROUP !
ATOM P12 IPAP 1.000 !
ATOM O45 IOAP1 -0.650 ! HD1- O1 O2 - HD2
ATOM O46 IOAP1 -0.650 ! \ /
ATOM O47 IOAP1 -0.675 ! P1 >>>>> P1
ATOM O48 IOAP1 -0.675 ! / \ / \
ATOM HD23 IHOP 0.400 ! X X X X
ATOM HD24 IHOP 0.400 !
BOND O45 HD23 O46 HD24 !
IC O47 P12 O45 HD23 1.5430 106.40 -19.60 150.49 0.9300
IC O48 P12 O46 HD24 1.5430 106.40 -19.60 150.49 0.9300
!Hydroxyapatite surface protonation with single H for 020 (type C) case
PRES HCSP1 -1.450 !
GROUP ! O1 O1 - HSP1
ATOM P1 IPAP 1.000 ! | |
ATOM O1 IOAP1 -0.650 ! P1 >>>>> P1
ATOM O2 IOAP1 -0.733 ! / | \ / | \
ATOM O3 IOAP1 -0.733 ! X X X X X X
ATOM O4 IOAP1 -0.734 !
ATOM HS1 IHOP 0.400 !
BOND O1 HS1 !
IC O2 P1 O1 HS1 1.5430 106.40 -19.60 150.49 0.9300
PRES HCSP2 -1.450 !
GROUP ! O5 O5 - HSP2
ATOM P2 IPAP 1.000 ! | |
ATOM O5 IOAP1 -0.650 ! P2 >>>>> P2
ATOM O6 IOAP1 -0.733 ! / | \ / | \
ATOM O7 IOAP1 -0.733 ! X X X X X X
ATOM O8 IOAP1 -0.734 !
ATOM HS2 IHOP 0.400 !
BOND O5 HS2 !
IC O6 P2 O5 HS2 1.5430 106.40 -19.60 150.49 0.9300
PRES HCSP3 -1.450 !
GROUP ! O1 O1 - HSP1
ATOM P3 IPAP 1.000 ! | |
ATOM O9 IOAP1 -0.650 ! P1 >>>>> P1
ATOM O10 IOAP1 -0.733 ! / | \ / | \
ATOM O11 IOAP1 -0.733 ! X X X X X X
ATOM O12 IOAP1 -0.734 !
ATOM HS3 IHOP 0.400 !
BOND O9 HS3 !
IC O10 P3 O9 HS3 1.5430 106.40 -19.60 150.49 0.9300
PRES HCSP4 -1.450 !
GROUP ! O1 O1 - HSP1
ATOM P4 IPAP 1.000 ! | |
ATOM O13 IOAP1 -0.650 ! P1 >>>>> P1
ATOM O14 IOAP1 -0.733 ! / | \ / | \
ATOM O15 IOAP1 -0.733 ! X X X X X X
ATOM O16 IOAP1 -0.734 !
ATOM HS4 IHOP 0.400 !
BOND O13 HS4 !
IC O14 P4 O13 HS4 1.5430 106.40 -19.60 150.49 0.9300
PRES HCSP5 -1.450 !
GROUP ! O1 O1 - HSP1
ATOM P5 IPAP 1.000 ! | |
ATOM O17 IOAP1 -0.650 ! P1 >>>>> P1
ATOM O18 IOAP1 -0.733 ! / | \ / | \
ATOM O19 IOAP1 -0.733 ! X X X X X X
ATOM O20 IOAP1 -0.734 !
ATOM HS5 IHOP 0.400 !
BOND O17 HS5 !
IC O18 P5 O17 HS5 1.5430 106.40 -19.60 150.49 0.9300
PRES HCSP6 -1.450 !
GROUP ! O1 O1 - HSP1
ATOM P6 IPAP 1.000 ! | |
ATOM O21 IOAP1 -0.650 ! P1 >>>>> P1
ATOM O22 IOAP1 -0.733 ! / | \ / | \
ATOM O23 IOAP1 -0.733 ! X X X X X X
ATOM O24 IOAP1 -0.734 !
ATOM HS6 IHOP 0.400 !
BOND O21 HS6 !
IC O22 P6 O21 HS6 1.5430 106.40 -19.60 150.49 0.9300
PRES HCSP7 -1.450 !
GROUP ! O1 O1 - HSP1
ATOM P7 IPAP 1.000 ! | |
ATOM O25 IOAP1 -0.650 ! P1 >>>>> P1
ATOM O26 IOAP1 -0.733 ! / | \ / | \
ATOM O27 IOAP1 -0.733 ! X X X X X X
ATOM O28 IOAP1 -0.734 !
ATOM HS7 IHOP 0.400 !
BOND O25 HS7 !
IC O26 P7 O25 HS7 1.5430 106.40 -19.60 150.49 0.9300
PRES HCSP8 -1.450 !
GROUP ! O1 O1 - HSP1
ATOM P8 IPAP 1.000 ! | |
ATOM O29 IOAP1 -0.650 ! P1 >>>>> P1
ATOM O30 IOAP1 -0.733 ! / | \ / | \
ATOM O31 IOAP1 -0.733 ! X X X X X X
ATOM O32 IOAP1 -0.734 !
ATOM HS8 IHOP 0.400 !
BOND O29 HS8 !
IC O30 P8 O29 HS8 1.5430 106.40 -19.60 150.49 0.9300
PRES HCSP9 -1.450 !
GROUP ! O1 O1 - HSP1
ATOM P9 IPAP 1.000 ! | |
ATOM O33 IOAP1 -0.650 ! P1 >>>>> P1
ATOM O34 IOAP1 -0.733 ! / | \ / | \
ATOM O35 IOAP1 -0.733 ! X X X X X X
ATOM O36 IOAP1 -0.734 !
ATOM HS9 IHOP 0.400 !
BOND O33 HS9 !
IC O34 P9 O33 HS9 1.5430 106.40 -19.60 150.49 0.9300
PRES HCSP10 -1.450 !
GROUP ! O1 O1 - HSP1
ATOM P10 IPAP 1.000 ! | |
ATOM O37 IOAP1 -0.650 ! P1 >>>>> P1
ATOM O38 IOAP1 -0.733 ! / | \ / | \
ATOM O39 IOAP1 -0.733 ! X X X X X X
ATOM O40 IOAP1 -0.734 !
ATOM HS10 IHOP 0.400 !
BOND O37 HS10 !
IC O38 P10 O37 HS10 1.5430 106.40 -19.60 150.49 0.9300
PRES HCSP11 -1.450 !
GROUP ! O1 O1 - HSP1
ATOM P11 IPAP 1.000 ! | |
ATOM O41 IOAP1 -0.650 ! P1 >>>>> P1
ATOM O42 IOAP1 -0.733 ! / | \ / | \
ATOM O43 IOAP1 -0.733 ! X X X X X X
ATOM O44 IOAP1 -0.734 !
ATOM HS11 IHOP 0.400 !
BOND O41 HS11 !
IC O42 P11 O41 HS11 1.5430 106.40 -19.60 150.49 0.9300
PRES HCSP12 -1.450 !
GROUP ! O1 O1 - HSP1
ATOM P12 IPAP 1.000 ! | |
ATOM O45 IOAP1 -0.650 ! P1 >>>>> P1
ATOM O46 IOAP1 -0.733 ! / | \ / | \
ATOM O47 IOAP1 -0.733 ! X X X X X X
ATOM O48 IOAP1 -0.734 !
ATOM HS12 IHOP 0.400 !
BOND O45 HS12 !
IC O46 P12 O45 HS12 1.5430 106.40 -19.60 150.49 0.9300
!Hydroxyapatite surface protonation with double H for 020 (type C) case
PRES HCDP1 -0.700 !
GROUP !
ATOM P1 IPAP 1.000 !
ATOM O1 IOAP1 -0.650 ! HD1- O1 O2 - HD2
ATOM O2 IOAP1 -0.650 ! \ /
ATOM O3 IOAP1 -0.600 ! P1 >>>>> P1
ATOM O4 IOAP1 -0.600 ! / \ / \
ATOM HD1 IHOP 0.400 ! X X X X
ATOM HD2 IHOP 0.400 !
BOND O1 HD1 O2 HD2 !
IC O3 P1 O1 HD1 1.5430 106.40 -19.60 150.49 0.9300
IC O4 P1 O2 HD2 1.5430 106.40 -19.60 150.49 0.9300
PRES HCDP2 -0.700 !
GROUP !
ATOM P2 IPAP 1.000 !
ATOM O5 IOAP1 -0.650 ! HD1- O1 O2 - HD2
ATOM O6 IOAP1 -0.650 ! \ /
ATOM O7 IOAP1 -0.600 ! P1 >>>>> P1
ATOM O8 IOAP1 -0.600 ! / \ / \
ATOM HD3 IHOP 0.400 ! X X X X
ATOM HD4 IHOP 0.400 !
BOND O5 HD3 O6 HD4 !
IC O7 P2 O5 HD3 1.5430 106.40 -19.60 150.49 0.9300
IC O8 P2 O6 HD4 1.5430 106.40 -19.60 150.49 0.9300
PRES HCDP3 -0.700 !
GROUP !
ATOM P3 IPAP 1.000 !
ATOM O9 IOAP1 -0.650 ! HD1- O1 O2 - HD2
ATOM O10 IOAP1 -0.650 ! \ /
ATOM O11 IOAP1 -0.600 ! P1 >>>>> P1
ATOM O12 IOAP1 -0.600 ! / \ / \
ATOM HD5 IHOP 0.400 ! X X X X
ATOM HD6 IHOP 0.400 !
BOND O9 HD5 O10 HD6 !
IC O11 P3 O9 HD5 1.5430 106.40 -19.60 150.49 0.9300
IC O12 P3 O10 HD6 1.5430 106.40 -19.60 150.49 0.9300
PRES HCDP4 -0.700 !
GROUP !
ATOM P4 IPAP 1.000 !
ATOM O13 IOAP1 -0.650 ! HD1- O1 O2 - HD2
ATOM O14 IOAP1 -0.650 ! \ /
ATOM O15 IOAP1 -0.600 ! P1 >>>>> P1
ATOM O16 IOAP1 -0.600 ! / \ / \
ATOM HD7 IHOP 0.400 ! X X X X
ATOM HD8 IHOP 0.400 !
BOND O13 HD7 O14 HD8 !
IC O15 P4 O13 HD7 1.5430 106.40 -19.60 150.49 0.9300
IC O16 P4 O14 HD8 1.5430 106.40 -19.60 150.49 0.9300
PRES HCDP5 -0.700 !
GROUP !
ATOM P5 IPAP 1.000 !
ATOM O17 IOAP1 -0.650 ! HD1- O1 O2 - HD2
ATOM O18 IOAP1 -0.650 ! \ /
ATOM O19 IOAP1 -0.600 ! P1 >>>>> P1
ATOM O20 IOAP1 -0.600 ! / \ / \
ATOM HD9 IHOP 0.400 ! X X X X
ATOM HD10 IHOP 0.400 !
BOND O17 HD9 O18 HD10 !
IC O19 P5 O17 HD9 1.5430 106.40 -19.60 150.49 0.9300
IC O20 P5 O18 HD10 1.5430 106.40 -19.60 150.49 0.9300
PRES HCDP6 -0.700 !
GROUP !
ATOM P6 IPAP 1.000 !
ATOM O21 IOAP1 -0.650 ! HD1- O1 O2 - HD2
ATOM O22 IOAP1 -0.650 ! \ /
ATOM O23 IOAP1 -0.600 ! P1 >>>>> P1
ATOM O24 IOAP1 -0.600 ! / \ / \
ATOM HD11 IHOP 0.400 ! X X X X
ATOM HD12 IHOP 0.400 !
BOND O21 HD11 O22 HD12 !
IC O23 P6 O21 HD11 1.5430 106.40 -19.60 150.49 0.9300
IC O24 P6 O22 HD12 1.5430 106.40 -19.60 150.49 0.9300
PRES HCDP7 -0.700 !
GROUP !
ATOM P7 IPAP 1.000 !
ATOM O25 IOAP1 -0.650 ! HD1- O1 O2 - HD2
ATOM O26 IOAP1 -0.650 ! \ /
ATOM O27 IOAP1 -0.600 ! P1 >>>>> P1
ATOM O28 IOAP1 -0.600 ! / \ / \
ATOM HD13 IHOP 0.400 ! X X X X
ATOM HD14 IHOP 0.400 !
BOND O25 HD13 O26 HD14 !
IC O27 P7 O25 HD13 1.5430 106.40 -19.60 150.49 0.9300
IC O28 P7 O26 HD14 1.5430 106.40 -19.60 150.49 0.9300
PRES HCDP8 -0.700 !
GROUP !
ATOM P8 IPAP 1.000 !
ATOM O29 IOAP1 -0.650 ! HD1- O1 O2 - HD2
ATOM O30 IOAP1 -0.650 ! \ /
ATOM O31 IOAP1 -0.600 ! P1 >>>>> P1
ATOM O32 IOAP1 -0.600 ! / \ / \
ATOM HD15 IHOP 0.400 ! X X X X
ATOM HD16 IHOP 0.400 !
BOND O29 HD15 O30 HD16 !
IC O31 P8 O29 HD15 1.5430 106.40 -19.60 150.49 0.9300
IC O32 P8 O30 HD16 1.5430 106.40 -19.60 150.49 0.9300
PRES HCDP9 -0.700 !
GROUP !
ATOM P9 IPAP 1.000 !
ATOM O33 IOAP1 -0.650 ! HD1- O1 O2 - HD2
ATOM O34 IOAP1 -0.650 ! \ /
ATOM O35 IOAP1 -0.600 ! P1 >>>>> P1
ATOM O36 IOAP1 -0.600 ! / \ / \
ATOM HD17 IHOP 0.400 ! X X X X
ATOM HD18 IHOP 0.400 !
BOND O33 HD17 O34 HD18 !
IC O35 P9 O33 HD17 1.5430 106.40 -19.60 150.49 0.9300
IC O36 P9 O34 HD18 1.5430 106.40 -19.60 150.49 0.9300
PRES HCDP10 -0.700 !
GROUP !
ATOM P10 IPAP 1.000 !
ATOM O37 IOAP1 -0.650 ! HD1- O1 O2 - HD2
ATOM O38 IOAP1 -0.650 ! \ /
ATOM O39 IOAP1 -0.600 ! P1 >>>>> P1
ATOM O40 IOAP1 -0.600 ! / \ / \
ATOM HD19 IHOP 0.400 ! X X X X
ATOM HD20 IHOP 0.400 !
BOND O37 HD19 O38 HD20 !
IC O39 P10 O37 HD19 1.5430 106.40 -19.60 150.49 0.9300
IC O40 P10 O38 HD20 1.5430 106.40 -19.60 150.49 0.9300
PRES HCDP11 -0.700 !
GROUP !
ATOM P11 IPAP 1.000 !
ATOM O41 IOAP1 -0.650 ! HD1- O1 O2 - HD2
ATOM O42 IOAP1 -0.650 ! \ /
ATOM O43 IOAP1 -0.600 ! P1 >>>>> P1
ATOM O44 IOAP1 -0.600 ! / \ / \
ATOM HD21 IHOP 0.400 ! X X X X
ATOM HD22 IHOP 0.400 !
BOND O41 HD21 O42 HD22 !
IC O43 P11 O41 HD21 1.5430 106.40 -19.60 150.49 0.9300
IC O44 P11 O42 HD22 1.5430 106.40 -19.60 150.49 0.9300
PRES HCDP12 -0.700 !
GROUP !
ATOM P12 IPAP 1.000 !
ATOM O45 IOAP1 -0.650 ! HD1- O1 O2 - HD2
ATOM O46 IOAP1 -0.650 ! \ /
ATOM O47 IOAP1 -0.600 ! P1 >>>>> P1
ATOM O48 IOAP1 -0.600 ! / \ / \
ATOM HD23 IHOP 0.400 ! X X X X
ATOM HD24 IHOP 0.400 !
BOND O45 HD23 O46 HD24 !
IC O47 P12 O45 HD23 1.5430 106.40 -19.60 150.49 0.9300
IC O48 P12 O46 HD24 1.5430 106.40 -19.60 150.49 0.9300
!Hydroxyapatite surface protonation with single H for 020 (type C) case
PRES HDSP1 -1.500 !
GROUP ! O1 O1 - HSP1
ATOM P1 IPAP 1.000 ! | |
ATOM O1 IOAP1 -0.650 ! P1 >>>>> P1
ATOM O2 IOAP1 -0.750 ! / | \ / | \
ATOM O3 IOAP1 -0.750 ! X X X X X X
ATOM O4 IOAP1 -0.750 !
ATOM HS1 IHOP 0.400 !
BOND O1 HS1 !
IC O2 P1 O1 HS1 1.5430 106.40 -19.60 150.49 0.9300
PRES HDSP2 -1.500 !
GROUP ! O5 O5 - HSP2
ATOM P2 IPAP 1.000 ! | |
ATOM O5 IOAP1 -0.650 ! P2 >>>>> P2
ATOM O6 IOAP1 -0.750 ! / | \ / | \
ATOM O7 IOAP1 -0.750 ! X X X X X X
ATOM O8 IOAP1 -0.750 !
ATOM HS2 IHOP 0.400 !
BOND O5 HS2 !
IC O6 P2 O5 HS2 1.5430 106.40 -19.60 150.49 0.9300
PRES HDSP3 -1.500 !
GROUP ! O1 O1 - HSP1
ATOM P3 IPAP 1.000 ! | |
ATOM O9 IOAP1 -0.650 ! P1 >>>>> P1
ATOM O10 IOAP1 -0.750 ! / | \ / | \
ATOM O11 IOAP1 -0.750 ! X X X X X X
ATOM O12 IOAP1 -0.750 !
ATOM HS3 IHOP 0.400 !
BOND O9 HS3 !
IC O10 P3 O9 HS3 1.5430 106.40 -19.60 150.49 0.9300
PRES HDSP4 -1.500 !
GROUP ! O1 O1 - HSP1
ATOM P4 IPAP 1.000 ! | |
ATOM O13 IOAP1 -0.650 ! P1 >>>>> P1
ATOM O14 IOAP1 -0.750 ! / | \ / | \
ATOM O15 IOAP1 -0.750 ! X X X X X X
ATOM O16 IOAP1 -0.750 !
ATOM HS4 IHOP 0.400 !
BOND O13 HS4 !
IC O14 P4 O13 HS4 1.5430 106.40 -19.60 150.49 0.9300
PRES HDSP5 -1.500 !
GROUP ! O1 O1 - HSP1
ATOM P5 IPAP 1.000 ! | |
ATOM O17 IOAP1 -0.650 ! P1 >>>>> P1
ATOM O18 IOAP1 -0.750 ! / | \ / | \
ATOM O19 IOAP1 -0.750 ! X X X X X X
ATOM O20 IOAP1 -0.750 !
ATOM HS5 IHOP 0.400 !
BOND O17 HS5 !
IC O18 P5 O17 HS5 1.5430 106.40 -19.60 150.49 0.9300
PRES HDSP6 -1.500 !
GROUP ! O1 O1 - HSP1
ATOM P6 IPAP 1.000 ! | |
ATOM O21 IOAP1 -0.650 ! P1 >>>>> P1
ATOM O22 IOAP1 -0.750 ! / | \ / | \
ATOM O23 IOAP1 -0.750 ! X X X X X X
ATOM O24 IOAP1 -0.750 !
ATOM HS6 IHOP 0.400 !
BOND O21 HS6 !
IC O22 P6 O21 HS6 1.5430 106.40 -19.60 150.49 0.9300
PRES HDSP7 -1.500 !
GROUP ! O1 O1 - HSP1
ATOM P7 IPAP 1.000 ! | |
ATOM O25 IOAP1 -0.650 ! P1 >>>>> P1
ATOM O26 IOAP1 -0.750 ! / | \ / | \
ATOM O27 IOAP1 -0.750 ! X X X X X X
ATOM O28 IOAP1 -0.750 !
ATOM HS7 IHOP 0.400 !
BOND O25 HS7 !
IC O26 P7 O25 HS7 1.5430 106.40 -19.60 150.49 0.9300
PRES HDSP8 -1.500 !
GROUP ! O1 O1 - HSP1
ATOM P8 IPAP 1.000 ! | |
ATOM O29 IOAP1 -0.650 ! P1 >>>>> P1
ATOM O30 IOAP1 -0.750 ! / | \ / | \
ATOM O31 IOAP1 -0.750 ! X X X X X X
ATOM O32 IOAP1 -0.750 !
ATOM HS8 IHOP 0.400 !
BOND O29 HS8 !
IC O30 P8 O29 HS8 1.5430 106.40 -19.60 150.49 0.9300
PRES HDSP9 -1.500 !
GROUP ! O1 O1 - HSP1
ATOM P9 IPAP 1.000 ! | |
ATOM O33 IOAP1 -0.650 ! P1 >>>>> P1
ATOM O34 IOAP1 -0.750 ! / | \ / | \
ATOM O35 IOAP1 -0.750 ! X X X X X X
ATOM O36 IOAP1 -0.750 !
ATOM HS9 IHOP 0.400 !
BOND O33 HS9 !
IC O34 P9 O33 HS9 1.5430 106.40 -19.60 150.49 0.9300
PRES HDSP10 -1.500 !
GROUP ! O1 O1 - HSP1
ATOM P10 IPAP 1.000 ! | |
ATOM O37 IOAP1 -0.650 ! P1 >>>>> P1
ATOM O38 IOAP1 -0.750 ! / | \ / | \
ATOM O39 IOAP1 -0.750 ! X X X X X X
ATOM O40 IOAP1 -0.750 !
ATOM HS10 IHOP 0.400 !
BOND O37 HS10 !
IC O38 P10 O37 HS10 1.5430 106.40 -19.60 150.49 0.9300
PRES HDSP11 -1.500 !
GROUP ! O1 O1 - HSP1
ATOM P11 IPAP 1.000 ! | |
ATOM O41 IOAP1 -0.650 ! P1 >>>>> P1
ATOM O42 IOAP1 -0.750 ! / | \ / | \
ATOM O43 IOAP1 -0.750 ! X X X X X X
ATOM O44 IOAP1 -0.750 !
ATOM HS11 IHOP 0.400 !
BOND O41 HS11 !
IC O42 P11 O41 HS11 1.5430 106.40 -19.60 150.49 0.9300
PRES HDSP12 -1.500 !
GROUP ! O1 O1 - HSP1
ATOM P12 IPAP 1.000 ! | |
ATOM O45 IOAP1 -0.650 ! P1 >>>>> P1
ATOM O46 IOAP1 -0.750 ! / | \ / | \
ATOM O47 IOAP1 -0.750 ! X X X X X X
ATOM O48 IOAP1 -0.750 !
ATOM HS12 IHOP 0.400 !
BOND O45 HS12 !
IC O46 P12 O45 HS12 1.5430 106.40 -19.60 150.49 0.9300
!Hydroxyapatite surface protonation with double H for 020 (type C) case
PRES HDDP1 -0.750 !
GROUP !
ATOM P1 IPAP 1.000 !
ATOM O1 IOAP1 -0.650 ! HD1- O1 O2 - HD2
ATOM O2 IOAP1 -0.650 ! \ /
ATOM O3 IOAP1 -0.625 ! P1 >>>>> P1
ATOM O4 IOAP1 -0.625 ! / \ / \
ATOM HD1 IHOP 0.400 ! X X X X
ATOM HD2 IHOP 0.400 !
BOND O1 HD1 O2 HD2 !
IC O3 P1 O1 HD1 1.5430 106.40 -19.60 150.49 0.9300
IC O4 P1 O2 HD2 1.5430 106.40 -19.60 150.49 0.9300
PRES HDDP2 -0.750 !
GROUP !
ATOM P2 IPAP 1.000 !
ATOM O5 IOAP1 -0.650 ! HD1- O1 O2 - HD2
ATOM O6 IOAP1 -0.650 ! \ /
ATOM O7 IOAP1 -0.625 ! P1 >>>>> P1
ATOM O8 IOAP1 -0.625 ! / \ / \
ATOM HD3 IHOP 0.400 ! X X X X
ATOM HD4 IHOP 0.400 !
BOND O5 HD3 O6 HD4 !
IC O7 P2 O5 HD3 1.5430 106.40 -19.60 150.49 0.9300
IC O8 P2 O6 HD4 1.5430 106.40 -19.60 150.49 0.9300
PRES HDDP3 -0.750 !
GROUP !
ATOM P3 IPAP 1.000 !
ATOM O9 IOAP1 -0.650 ! HD1- O1 O2 - HD2
ATOM O10 IOAP1 -0.650 ! \ /
ATOM O11 IOAP1 -0.625 ! P1 >>>>> P1
ATOM O12 IOAP1 -0.625 ! / \ / \
ATOM HD5 IHOP 0.400 ! X X X X
ATOM HD6 IHOP 0.400 !
BOND O9 HD5 O10 HD6 !
IC O11 P3 O9 HD5 1.5430 106.40 -19.60 150.49 0.9300
IC O12 P3 O10 HD6 1.5430 106.40 -19.60 150.49 0.9300
PRES HDDP4 -0.750 !
GROUP !
ATOM P4 IPAP 1.000 !
ATOM O13 IOAP1 -0.650 ! HD1- O1 O2 - HD2
ATOM O14 IOAP1 -0.650 ! \ /
ATOM O15 IOAP1 -0.625 ! P1 >>>>> P1
ATOM O16 IOAP1 -0.625 ! / \ / \
ATOM HD7 IHOP 0.400 ! X X X X
ATOM HD8 IHOP 0.400 !
BOND O13 HD7 O14 HD8 !
IC O15 P4 O13 HD7 1.5430 106.40 -19.60 150.49 0.9300
IC O16 P4 O14 HD8 1.5430 106.40 -19.60 150.49 0.9300
PRES HDDP5 -0.750 !
GROUP !
ATOM P5 IPAP 1.000 !
ATOM O17 IOAP1 -0.650 ! HD1- O1 O2 - HD2
ATOM O18 IOAP1 -0.650 ! \ /
ATOM O19 IOAP1 -0.625 ! P1 >>>>> P1
ATOM O20 IOAP1 -0.625 ! / \ / \
ATOM HD9 IHOP 0.400 ! X X X X
ATOM HD10 IHOP 0.400 !
BOND O17 HD9 O18 HD10 !
IC O19 P5 O17 HD9 1.5430 106.40 -19.60 150.49 0.9300
IC O20 P5 O18 HD10 1.5430 106.40 -19.60 150.49 0.9300
PRES HDDP6 -0.750 !
GROUP !
ATOM P6 IPAP 1.000 !
ATOM O21 IOAP1 -0.650 ! HD1- O1 O2 - HD2
ATOM O22 IOAP1 -0.650 ! \ /
ATOM O23 IOAP1 -0.625 ! P1 >>>>> P1
ATOM O24 IOAP1 -0.625 ! / \ / \
ATOM HD11 IHOP 0.400 ! X X X X
ATOM HD12 IHOP 0.400 !
BOND O21 HD11 O22 HD12 !
IC O23 P6 O21 HD11 1.5430 106.40 -19.60 150.49 0.9300
IC O24 P6 O22 HD12 1.5430 106.40 -19.60 150.49 0.9300
PRES HDDP7 -0.750 !
GROUP !
ATOM P7 IPAP 1.000 !
ATOM O25 IOAP1 -0.650 ! HD1- O1 O2 - HD2
ATOM O26 IOAP1 -0.650 ! \ /
ATOM O27 IOAP1 -0.625 ! P1 >>>>> P1
ATOM O28 IOAP1 -0.625 ! / \ / \
ATOM HD13 IHOP 0.400 ! X X X X
ATOM HD14 IHOP 0.400 !
BOND O25 HD13 O26 HD14 !
IC O27 P7 O25 HD13 1.5430 106.40 -19.60 150.49 0.9300
IC O28 P7 O26 HD14 1.5430 106.40 -19.60 150.49 0.9300
PRES HDDP8 -0.750 !
GROUP !
ATOM P8 IPAP 1.000 !
ATOM O29 IOAP1 -0.650 ! HD1- O1 O2 - HD2
ATOM O30 IOAP1 -0.650 ! \ /
ATOM O31 IOAP1 -0.625 ! P1 >>>>> P1
ATOM O32 IOAP1 -0.625 ! / \ / \
ATOM HD15 IHOP 0.400 ! X X X X
ATOM HD16 IHOP 0.400 !
BOND O29 HD15 O30 HD16 !
IC O31 P8 O29 HD15 1.5430 106.40 -19.60 150.49 0.9300
IC O32 P8 O30 HD16 1.5430 106.40 -19.60 150.49 0.9300
PRES HDDP9 -0.750 !
GROUP !
ATOM P9 IPAP 1.000 !
ATOM O33 IOAP1 -0.650 ! HD1- O1 O2 - HD2
ATOM O34 IOAP1 -0.650 ! \ /
ATOM O35 IOAP1 -0.625 ! P1 >>>>> P1
ATOM O36 IOAP1 -0.625 ! / \ / \
ATOM HD17 IHOP 0.400 ! X X X X
ATOM HD18 IHOP 0.400 !
BOND O33 HD17 O34 HD18 !
IC O35 P9 O33 HD17 1.5430 106.40 -19.60 150.49 0.9300
IC O36 P9 O34 HD18 1.5430 106.40 -19.60 150.49 0.9300
PRES HDDP10 -0.750 !
GROUP !
ATOM P10 IPAP 1.000 !
ATOM O37 IOAP1 -0.650 ! HD1- O1 O2 - HD2
ATOM O38 IOAP1 -0.650 ! \ /
ATOM O39 IOAP1 -0.625 ! P1 >>>>> P1
ATOM O40 IOAP1 -0.625 ! / \ / \
ATOM HD19 IHOP 0.400 ! X X X X
ATOM HD20 IHOP 0.400 !
BOND O37 HD19 O38 HD20 !
IC O39 P10 O37 HD19 1.5430 106.40 -19.60 150.49 0.9300
IC O40 P10 O38 HD20 1.5430 106.40 -19.60 150.49 0.9300
PRES HDDP11 -0.750 !
GROUP !
ATOM P11 IPAP 1.000 !
ATOM O41 IOAP1 -0.650 ! HD1- O1 O2 - HD2
ATOM O42 IOAP1 -0.650 ! \ /
ATOM O43 IOAP1 -0.625 ! P1 >>>>> P1
ATOM O44 IOAP1 -0.625 ! / \ / \
ATOM HD21 IHOP 0.400 ! X X X X
ATOM HD22 IHOP 0.400 !
BOND O41 HD21 O42 HD22 !
IC O43 P11 O41 HD21 1.5430 106.40 -19.60 150.49 0.9300
IC O44 P11 O42 HD22 1.5430 106.40 -19.60 150.49 0.9300
PRES HDDP12 -0.750 !
GROUP !
ATOM P12 IPAP 1.000 !
ATOM O45 IOAP1 -0.650 ! HD1- O1 O2 - HD2
ATOM O46 IOAP1 -0.650 ! \ /
ATOM O47 IOAP1 -0.625 ! P1 >>>>> P1
ATOM O48 IOAP1 -0.625 ! / \ / \
ATOM HD23 IHOP 0.400 ! X X X X
ATOM HD24 IHOP 0.400 !
BOND O45 HD23 O46 HD24 !
IC O47 P12 O45 HD23 1.5430 106.40 -19.60 150.49 0.9300
IC O48 P12 O46 HD24 1.5430 106.40 -19.60 150.49 0.9300
PRES MDFAL1 -2.901 !
dele atom Al1
ATOM Mg1 IAY1 -2.901 !
ATOM O7 IOY8 0.000 !
ATOM O8 IOY8 0.000 !
ATOM O9 IOY8 0.000 !
ATOM O10 IOY8 0.000 !
BOND Mg1 O7 Mg1 O8 Mg1 O9 Mg1 O10
PRES MDFAL4 -2.901 !
dele atom Al4
ATOM Mg4 IAY1 -2.901 !
ATOM O12 IOY8 0.000 !
ATOM O13 IOY8 0.000 !
ATOM O14 IOY8 0.000 !
ATOM O15 IOY8 0.000 !
ATOM O17 IOY8 0.000 !
BOND Mg4 O12
!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!
!kaolinite_charge should be recalculated!!!!!!!!!!!!!!!
!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!
PRES KNO1 -0.5165 !
ATOM O1 IOY7 -0.5165 !
PRES KNO2 -0.5165 !
ATOM O2 IOY8 -0.5165 !
PRES KNO6 -0.5165 !
ATOM O6 IOY7 -0.5165 !
PRES KNO7 -0.5165 !
ATOM O7 IOY8 -0.5165 !
PRES KNO12 -0.2415 !
ATOM O12 IOY5 -0.4415 !
ATOM H2 IHOK 0.200 !
PRES KNO13 -0.2415 !
ATOM O13 IOY4 -0.4415 !
ATOM H3 IHOK 0.200 !
PRES KNO14 -0.2415 !
ATOM O14 IOY6 -0.4415 !
ATOM H4 IHOK 0.200 !
PRES KNO15 -0.2415 !
ATOM O15 IOY9 -0.4415 !
ATOM H5 IHOY 0.200 !
PRES KNO16 -0.2415 !
ATOM O16 IOY5 -0.4415 !
ATOM H6 IHOK 0.200 !
PRES KNO17 -0.2415 !
ATOM O17 IOY4 -0.4415 !
ATOM H7 IHOK 0.200 !
PRES KNO18 -0.2415 !
ATOM O18 IOY6 -0.4415 !
ATOM H8 IHOK 0.200 !
PRES KNO11 -0.2415 !
ATOM O11 IOY9 -0.4415 !
ATOM H1 IHOY 0.200 !
PRES KNHD1 0.550 !
GROUP ! HD11-OD11 OD12-HD12
ATOM SI1 ISY1 1.100 ! \ /
ATOM OD11 IOC24 -0.675 ! SI1 >>>>>> SI1
ATOM HD11 IHOY 0.400 ! / \ / \
ATOM OD12 IOC24 -0.675 ! X X X X
ATOM HD12 IHOY 0.400 !
BOND SI1 OD11 SI1 OD12 OD11 HD11 OD12 HD12 !
PRES KNHD2 0.550 !
GROUP ! HD21-OD21 OD22-HD22
ATOM SI2 ISY2 1.100 ! \ /
ATOM OD21 IOC24 -0.675 ! SI2 >>>>>> SI2
ATOM HD21 IHOY 0.400 ! / \ / \
ATOM OD22 IOC24 -0.675 ! X X X X
ATOM HD22 IHOY 0.400 !
BOND SI2 OD21 SI2 OD22 OD21 HD21 OD22 HD22 !
PRES KNHD3 0.550 !
GROUP ! HD31-OD31 OD32-HD32
ATOM SI3 ISY1 1.100 ! \ /
ATOM OD31 IOC24 -0.675 ! SI3 >>>>>> SI3
ATOM HD31 IHOY 0.400 ! / \ / \
ATOM OD32 IOC24 -0.675 ! X X X X
ATOM HD32 IHOY 0.400 !
BOND SI3 OD31 SI3 OD32 OD31 HD31 OD32 HD32 !
PRES KNHD4 0.550 !
GROUP ! HD41-OD41 OD42-HD42
ATOM SI4 ISY2 1.100 ! \ /
ATOM OD41 IOC24 -0.675 ! SI4 >>>>>> SI4
ATOM HD41 IHOY 0.400 ! / \ / \
ATOM OD42 IOC24 -0.675 ! X X X X
ATOM HD42 IHOY 0.400 !
BOND SI4 OD41 SI4 OD42 OD41 HD41 OD42 HD42 !
PRES KNHS1 0.825 !
GROUP ! OS1-HS1
ATOM SI1 ISY1 1.100 ! |
ATOM OS1 IOC24 -0.675 ! SI1 >>>>> SI1
ATOM HS1 IHOY 0.400 ! / | \ / | \
BOND SI1 OS1 OS1 HS1 ! X X X X X X
PRES KNHS2 0.825 !
GROUP ! OS2-HS2
ATOM SI2 ISY2 1.100 ! |
ATOM OS2 IOC24 -0.675 ! SI2 >>>>> SI2
ATOM HS2 IHOY 0.400 ! / | \ / | \
BOND SI2 OS2 OS2 HS2 ! X X X X X X
PRES KNHS3 0.825 !
GROUP ! OS3-HS3
ATOM SI3 ISY1 1.100 ! |
ATOM OS3 IOC24 -0.675 ! SI3 >>>>> SI3
ATOM HS3 IHOY 0.400 ! / | \ / | \
BOND SI3 OS3 OS3 HS3 ! X X X X X X
PRES KNHS4 0.825 !
GROUP ! OS4-HS4
ATOM SI4 ISY2 1.100 ! |
ATOM OS4 IOC24 -0.675 ! SI4 >>>>> SI4
ATOM HS4 IHOY 0.400 ! / | \ / | \
BOND SI4 OS4 OS4 HS4 ! X X X X X X
!PRES KNAQ1 1.449 !
!GROUP ! OS1-HS1
!ATOM AL1 IAY1 1.449 ! |
!ATOM OQ11 IOY9 -0.4415 ! AL1 >>>>> AL1
!ATOM HQ11 IHOY 0.20 ! / | \ / | \
!ATOM OQ12 IOY9 -0.4415 !
!ATOM HQ12 IHOY 0.20 !
!BOND AL1 OQ11 OQ11 HQ11 !
!BOND AL1 OQ12 OQ12 HQ12 !
!PRES KNAQ2 1.449 !
!GROUP ! OS1-HS1
!ATOM AL2 IAY2 1.449 ! |
!ATOM OQ21 IOY9 -0.4415 ! AL1 >>>>> AL1
!ATOM HQ21 IHOY 0.200 ! / | \ / | \
!ATOM OQ22 IOY9 -0.4415 !
!ATOM HQ22 IHOY 0.200 !
!BOND AL2 OQ21 OQ21 HQ21 !
!BOND AL2 OQ22 OQ22 HQ22 !
PRES KNAXQ3 0.9660 !
GROUP ! OS1-HS1
ATOM AL3 IAY1 1.449 ! |
ATOM OQ31 IOY6 -0.4415 ! AL1 >>>>> AL1
ATOM HQ31 IHOY 0.200 ! / | \ / | \
ATOM OQ32 IOY9 -0.4415 !
ATOM HQ32 IHOY 0.200 !
BOND AL3 OQ31 OQ31 HQ31 !
BOND AL3 OQ32 OQ32 HQ32 !
IC O17 AL3 OQ31 HQ31 1.9425 92.76 45.86 121.26 0.9185
IC O17 O6 *AL3 OQ31 1.9425 82.41 92.17 94.62 1.9012
IC O6 AL3 OQ32 HQ32 1.9307 102.65 -130.30 119.28 0.9288
IC O17 O6 *AL3 OQ32 1.9425 82.41 169.79 102.65 1.9552
PRES KNAYQ3 0.9660 !
GROUP ! OS1-HS1
ATOM AL3 IAY1 1.449 ! |
ATOM OQ31 IOY5 -0.4415 ! AL1 >>>>> AL1
ATOM HQ31 IHOK 0.200 ! / | \ / | \
ATOM OQ32 IOY8 -0.4415 !
ATOM HQ32 IHOK 0.200 !
BOND AL3 OQ31 OQ31 HQ31 !
BOND AL3 OQ32 OQ32 HQ32 !
IC O6 AL3 OQ32 HQ32 1.9514 104.15 129.60 116.89 1.0518
IC O17 AL3 OQ31 HQ31 1.8774 80.53 -53.75 116.81 0.9257
IC O17 O6 *AL3 OQ31 1.8774 80.42 7.63 160.79 1.9226
IC O17 O6 *AL3 OQ32 1.8774 80.42 82.22 104.15 1.9662
PRES KNAXQ4 0.9660 !
GROUP ! OS1-HS1
ATOM AL4 IAY2 1.449 ! |
ATOM OQ41 IOY7 -0.4415 ! AL1 >>>>> AL1
ATOM HQ41 IHOK 0.200 ! / | \ / | \
ATOM OQ42 IOY4 -0.4415 !
ATOM HQ42 IHOK 0.200 !
BOND AL4 OQ41 OQ41 HQ41 !
BOND AL4 OQ42 OQ42 HQ42 !
IC O18 AL4 OQ41 HQ41 1.8920 168.37 170.35 119.13 1.0541
IC O15 O18 *AL4 OQ41 1.9461 83.05 108.79 168.37 1.9703
IC O7 AL4 OQ42 HQ42 1.9156 165.79 -6.28 120.50 1.0559
IC O15 O18 *AL4 OQ42 1.9461 83.05 88.85 99.17 1.9533
PRES KNCD3 0.9660 !
GROUP ! OS1-HS1
ATOM AL3 IAY1 1.449 ! |
ATOM OC31 IOY6 -0.4415 ! AL1 >>>>> AL1
ATOM HC31 IHOK 0.200 ! / | \ / | \
ATOM OC32 IOY9 -0.4415 !
ATOM HC32 IHOK 0.200 !
BOND AL3 OC31 OC31 HC31 !
BOND AL3 OC32 OC32 HC32 !
IC O6 O17 *AL3 OC31 1.9514 80.42 83.59 103.13 1.9781
IC O6 O17 *AL3 OC32 1.9514 80.42 174.68 171.36 1.9576
IC O17 AL3 OC31 HC31 1.8774 103.13 -131.16 120.68 0.9236
IC O17 AL3 OC32 HC32 1.8774 171.36 123.18 124.56 1.0464
IC O6 AL3 OC32 HC32 1.9514 108.18 -62.34 124.56 1.0464
IC O6 AL3 OC31 HC31 1.9514 86.02 -51.97 120.68 0.9236
PRES MCHS6 0.2920 !
GROUP ! OS4-HS4
ATOM AL6 IAYT2 0.800 ! |
ATOM OA6 IOY2 -0.708 ! SI4 >>>>> SI4
ATOM HA6 IHOK 0.200 ! / | \ / | \
BOND AL6 OA6 OA6 HA6 ! X X X X X X
IC O20 O9 *AL6 OA6 1.6373 112.67 118.02 111.24 1.6697
IC O20 AL6 OA6 HA6 1.6373 105.33 34.61 119.74 1.0632
PRES MCHS5 0.2920 !
GROUP ! OS4-HS4
ATOM AL5 IAYT2 0.800 ! |
ATOM OA5 IOY2 -0.708 ! SI4 >>>>> SI4
ATOM HA5 IHOK 0.200 ! / | \ / | \
BOND AL5 OA5 OA5 HA5 ! X X X X X X
IC O5 O15 *AL5 OA5 1.6133 110.73 116.33 113.52 1.6352
IC O5 AL5 OA5 HA5 1.6133 103.83 -116.15 117.72 1.0513
PRES MCHS4 0.7655 !
GROUP
ATOM O18 IOY6 -0.4415 ! OS4-HS4
ATOM AL4 IAY2 1.4485 ! |
ATOM OA4 IOY9 -0.4415 ! SI4 >>>>> SI4
ATOM HA4 IHOK 0.200 ! / | \ / | \
BOND AL4 OA4 OA4 HA4 ! X X X X X X
IC O18 O16 *AL4 OA4 1.9616 85.47 -65.26 168.52 1.9684
IC O18 AL4 OA4 HA4 1.9616 89.68 -106.70 124.57 1.0588
PRES MCHS3 0.6905 !
GROUP
ATOM O11 IOY7 -0.5165
ATOM AL3 IAY1 1.4485 ! |
ATOM OA3 IOY4 -0.4415 ! SI4 >>>>> SI4
ATOM HA3 IHOK 0.200 ! / | \ / | \
BOND AL3 OA3 OA3 HA3 ! X X X X X X
IC O12 O16 *AL3 OA3 1.8995 93.27 -177.65 96.81 1.9054
IC O12 AL3 OA3 HA3 1.8995 169.65 -44.39 112.23 1.0541
PRES MCHS2 0.6905 !
GROUP
ATOM O14 IOY4 -0.5165
ATOM AL2 IAY2 1.4485 ! |
ATOM OA2 IOY7 -0.4415 ! SI4 >>>>> SI4
ATOM HA2 IHOK 0.200 ! / | \ / | \
BOND AL2 OA2 OA2 HA2 ! X X X X X X
IC O12 O13 *AL2 OA2 1.8995 93.27 -177.65 96.81 1.9054
IC O13 AL2 OA2 HA2 1.8995 169.65 -44.39 112.23 1.0541
PRES MCHS1 0.7655 !
GROUP
ATOM O8 IOY9 -0.4415
ATOM AL1 IAY1 1.4485 ! |
ATOM OA1 IOY6 -0.4415 ! SI4 >>>>> SI4
ATOM HA1 IHOK 0.200 ! / | \ / | \
BOND AL1 OA1 OA1 HA1 ! X X X X X X
IC O7 O8 *AL1 OA1 1.8995 93.27 -177.65 96.81 1.9054
IC O8 AL1 OA1 HA1 1.8995 169.65 -44.39 112.23 1.0541
PRES MCHD4 0.0075 !
GROUP ! OS1-HS1
ATOM O17 IOY7 -0.5165 !
ATOM O18 IOY6 -0.4415 !
ATOM AL4 IAY2 1.4485 ! |
ATOM OA41 IOY4 -0.4415 ! AL1 >>>>> AL1
ATOM HA41 IHOK 0.200 ! / | \ / | \
ATOM OA42 IOY9 -0.4415 !
ATOM HA42 IHOK 0.200 !
BOND AL4 OA41 OA41 HA41 !
BOND AL4 OA42 OA42 HA42 !
IC O16 O17 *AL4 OA41 1.9548 104.46 86.62 88.94 1.8809
IC O16 O17 *AL4 OA42 1.9548 104.46 -173.26 83.82 1.9623
IC O17 AL4 OA41 HA41 1.9725 88.94 -68.99 119.88 1.0534
IC O17 AL4 OA42 HA42 1.9725 83.82 -119.33 127.05 1.0518
IC O16 AL4 OA42 HA42 1.9548 169.40 98.84 127.05 1.0518
IC O16 AL4 OA41 HA41 1.9548 87.00 35.55 119.88 1.0534
PRES MCHD1 0.0075 !
GROUP ! OS1-HS1
ATOM O10 IOY4 -0.5165
ATOM O8 IOY9 -0.4415
ATOM AL1 IAY1 1.4485 ! |
ATOM OA11 IOY6 -0.4415 ! AL1 >>>>> AL1
ATOM HA11 IHOK 0.200 ! / | \ / | \
ATOM OA12 IOY7 -0.4415 !
ATOM HA12 IHOK 0.200 !
BOND AL1 OA11 OA11 HA11 !
BOND AL1 OA12 OA12 HA12 !
IC O7 O9 *AL1 OA11 1.9627 79.47 169.60 94.00 1.9392
IC O7 O9 *AL1 OA12 1.9627 79.47 -103.41 168.65 1.9635
IC O7 AL1 OA11 HA11 1.9627 167.79 178.47 123.76 0.9239
IC O9 AL1 OA12 HA12 1.8592 168.65 156.44 124.92 1.0500
IC O10 AL1 OA12 HA12 1.9452 78.31 153.55 124.92 1.0500
IC O9 AL1 OA11 HA11 1.8592 94.00 121.38 123.76 0.9239
PRES MCSHS1 0.825 !
GROUP ! OS1-HS1
ATOM SI1 ISY2 1.100 ! |
ATOM OS1 IOC24 -0.675 ! SI1 >>>>> SI1
ATOM HS1 IHOY 0.400 ! / | \ / | \
BOND SI1 OS1 OS1 HS1 ! X X X X X X
PRES MCSHS2 0.825 !
GROUP ! OS2-HS2
ATOM SI2 ISY1 1.100 ! |
ATOM OS2 IOC24 -0.675 ! SI2 >>>>> SI2
ATOM HS2 IHOY 0.400 ! / | \ / | \
BOND SI2 OS2 OS2 HS2 ! X X X X X X
PRES MCSHS3 0.825 !
GROUP ! OS3-HS3
ATOM SI3 ISY1 1.100 ! |
ATOM OS3 IOC24 -0.675 ! SI3 >>>>> SI3
ATOM HS3 IHOY 0.400 ! / | \ / | \
BOND SI3 OS3 OS3 HS3 ! X X X X X X
PRES MCSHS4 0.825 !
GROUP ! OS4-HS4
ATOM SI4 ISY1 1.100 ! |
ATOM OS4 IOC24 -0.675 ! SI4 >>>>> SI4
ATOM HS4 IHOY 0.400 ! / | \ / | \
BOND SI4 OS4 OS4 HS4 ! X X X X X X
PRES MCSHS5 0.825 !
GROUP ! OS5-HS5
ATOM SI5 ISY1 1.100 ! |
ATOM OS5 IOC24 -0.675 ! SI5 >>>>> SI5
ATOM HS5 IHOY 0.400 ! / | \ / | \
BOND SI5 OS5 OS5 HS5 ! X X X X X X
PRES MCSHS6 0.825 !
GROUP ! OS6-HS6
ATOM SI6 ISY2 1.100 ! |
ATOM OS6 IOC24 -0.675 ! SI6 >>>>> SI6
ATOM HS6 IHOY 0.400 ! / | \ / | \
BOND SI6 OS6 OS6 HS6 ! X X X X X X
PRES MCSHD1 0.550 !
GROUP ! HD11-OD11 OD12-HD12
ATOM SI1 ISY2 1.100 ! \ /
ATOM OD11 IOC24 -0.675 ! SI1 >>>>>> SI1
ATOM HD11 IHOY 0.400 ! / \ / \
ATOM OD12 IOC24 -0.675 ! X X X X
ATOM HD12 IHOY 0.400 !
BOND SI1 OD11 SI1 OD12 OD11 HD11 OD12 HD12 !
PRES MCSHD2 0.550 !
GROUP ! HD21-OD21 OD22-HD22
ATOM SI2 ISY1 1.100 ! \ /
ATOM OD21 IOC24 -0.675 ! SI2 >>>>>> SI2
ATOM HD21 IHOY 0.400 ! / \ / \
ATOM OD22 IOC24 -0.675 ! X X X X
ATOM HD22 IHOY 0.400 !
BOND SI2 OD21 SI2 OD22 OD21 HD21 OD22 HD22 !
PRES MCSHD3 0.550 !
GROUP ! HD31-OD31 OD32-HD32
ATOM SI3 ISY1 1.100 ! \ /
ATOM OD31 IOC24 -0.675 ! SI3 >>>>>> SI3
ATOM HD31 IHOY 0.400 ! / \ / \
ATOM OD32 IOC24 -0.675 ! X X X X
ATOM HD32 IHOY 0.400 !
BOND SI3 OD31 SI3 OD32 OD31 HD31 OD32 HD32 !
PRES MCSHD4 0.550 !
GROUP ! HD41-OD41 OD42-HD42
ATOM SI4 ISY1 1.100 ! \ /
ATOM OD41 IOC24 -0.675 ! SI4 >>>>>> SI4
ATOM HD41 IHOY 0.400 ! / \ / \
ATOM OD42 IOC24 -0.675 ! X X X X
ATOM HD42 IHOY 0.400 !
BOND SI4 OD41 SI4 OD42 OD41 HD41 OD42 HD42 !
PRES MCSHD5 0.550 !
GROUP ! HD51-OD51 OD52-HD52
ATOM SI5 ISY1 1.100 ! \ /
ATOM OD51 IOC24 -0.675 ! SI5 >>>>>> SI5
ATOM HD51 IHOY 0.400 ! / \ / \
ATOM OD52 IOC24 -0.675 ! X X X X
ATOM HD52 IHOY 0.400 !
BOND SI5 OD51 SI5 OD52 OD51 HD51 OD52 HD52 !
PRES MCSHD6 0.550 !
GROUP ! HD61-OD61 OD62-HD62
ATOM SI6 ISY2 1.100 ! \ /
ATOM OD61 IOC24 -0.675 ! SI6 >>>>>> SI6
ATOM HD61 IHOY 0.400 ! / \ / \
ATOM OD62 IOC24 -0.675 ! X X X X
ATOM HD62 IHOY 0.400 !
BOND SI6 OD61 SI6 OD62 OD61 HD61 OD62 HD62 !
!Hydroxyapatite surface protonation with single H for 001 (type A) case
PRES HXSP1 -1.500 !
GROUP ! O1 O1 - HSP1
ATOM P1 IPAP 1.000 ! | |
ATOM O1 IOAP1 -0.650 ! P1 >>>>> P1
ATOM O2 IOAP1 -0.750 ! / | \ / | \
ATOM O3 IOAP1 -0.750 ! X X X X X X
ATOM O4 IOAP1 -0.750 !
ATOM HS1 IHOP 0.400 !
BOND O1 HS1 !
IC O2 P1 O1 HS1 1.5430 106.40 -19.60 150.49 0.9300
PRES HXSP2 -1.500 !
GROUP ! O5 O5 - HSP2
ATOM P2 IPAP 1.000 ! | |
ATOM O5 IOAP1 -0.650 ! P2 >>>>> P2
ATOM O6 IOAP1 -0.750 ! / | \ / | \
ATOM O7 IOAP1 -0.750 ! X X X X X X
ATOM O8 IOAP1 -0.750 !
ATOM HS2 IHOP 0.400 !
BOND O5 HS2 !
IC O6 P2 O5 HS2 1.5430 106.40 -19.60 150.49 0.9300
PRES HXSP3 -1.500 !
GROUP ! O1 O1 - HSP1
ATOM P3 IPAP 1.000 ! | |
ATOM O9 IOAP1 -0.650 ! P1 >>>>> P1
ATOM O10 IOAP1 -0.750 ! / | \ / | \
ATOM O11 IOAP1 -0.750 ! X X X X X X
ATOM O12 IOAP1 -0.750 !
ATOM HS3 IHOP 0.400 !
BOND O9 HS3 !
IC O10 P3 O9 HS3 1.5430 106.40 -19.60 150.49 0.9300
PRES HXSP4 -1.500 !
GROUP ! O1 O1 - HSP1
ATOM P4 IPAP 1.000 ! | |
ATOM O13 IOAP1 -0.650 ! P1 >>>>> P1
ATOM O14 IOAP1 -0.750 ! / | \ / | \
ATOM O15 IOAP1 -0.750 ! X X X X X X
ATOM O16 IOAP1 -0.750 !
ATOM HS4 IHOP 0.400 !
BOND O13 HS4 !
IC O14 P4 O13 HS4 1.5430 106.40 -19.60 150.49 0.9300
PRES HXSP5 -1.500 !
GROUP ! O1 O1 - HSP1
ATOM P5 IPAP 1.000 ! | |
ATOM O17 IOAP1 -0.650 ! P1 >>>>> P1
ATOM O18 IOAP1 -0.750 ! / | \ / | \
ATOM O19 IOAP1 -0.750 ! X X X X X X
ATOM O20 IOAP1 -0.750 !
ATOM HS5 IHOP 0.400 !
BOND O17 HS5 !
IC O18 P5 O17 HS5 1.5430 106.40 -19.60 150.49 0.9300
PRES HXSP6 -1.500 !
GROUP ! O1 O1 - HSP1
ATOM P6 IPAP 1.000 ! | |
ATOM O21 IOAP1 -0.650 ! P1 >>>>> P1
ATOM O22 IOAP1 -0.750 ! / | \ / | \
ATOM O23 IOAP1 -0.750 ! X X X X X X
ATOM O24 IOAP1 -0.750 !
ATOM HS6 IHOP 0.400 !
BOND O21 HS6 !
IC O22 P6 O21 HS6 1.5430 106.40 -19.60 150.49 0.9300
PRES HXSP7 -1.500 !
GROUP ! O1 O1 - HSP1
ATOM P7 IPAP 1.000 ! | |
ATOM O25 IOAP1 -0.650 ! P1 >>>>> P1
ATOM O26 IOAP1 -0.750 ! / | \ / | \
ATOM O27 IOAP1 -0.750 ! X X X X X X
ATOM O28 IOAP1 -0.750 !
ATOM HS7 IHOP 0.400 !
BOND O25 HS7 !
IC O26 P7 O25 HS7 1.5430 106.40 -19.60 150.49 0.9300
PRES HXSP8 -1.500 !
GROUP ! O1 O1 - HSP1
ATOM P8 IPAP 1.000 ! | |
ATOM O29 IOAP1 -0.650 ! P1 >>>>> P1
ATOM O30 IOAP1 -0.750 ! / | \ / | \
ATOM O31 IOAP1 -0.750 ! X X X X X X
ATOM O32 IOAP1 -0.750 !
ATOM HS8 IHOP 0.400 !
BOND O29 HS8 !
IC O30 P8 O29 HS8 1.5430 106.40 -19.60 150.49 0.9300
PRES HXSP9 -1.500 !
GROUP ! O1 O1 - HSP1
ATOM P9 IPAP 1.000 ! | |
ATOM O33 IOAP1 -0.650 ! P1 >>>>> P1
ATOM O34 IOAP1 -0.750 ! / | \ / | \
ATOM O35 IOAP1 -0.750 ! X X X X X X
ATOM O36 IOAP1 -0.750 !
ATOM HS9 IHOP 0.400 !
BOND O33 HS9 !
IC O34 P9 O33 HS9 1.5430 106.40 -19.60 150.49 0.9300
PRES HXSP10 -1.500 !
GROUP ! O1 O1 - HSP1
ATOM P10 IPAP 1.000 ! | |
ATOM O37 IOAP1 -0.650 ! P1 >>>>> P1
ATOM O38 IOAP1 -0.750 ! / | \ / | \
ATOM O39 IOAP1 -0.750 ! X X X X X X
ATOM O40 IOAP1 -0.750 !
ATOM HS10 IHOP 0.400 !
BOND O37 HS10 !
IC O38 P10 O37 HS10 1.5430 106.40 -19.60 150.49 0.9300
PRES HXSP11 -1.500 !
GROUP ! O1 O1 - HSP1
ATOM P11 IPAP 1.000 ! | |
ATOM O41 IOAP1 -0.650 ! P1 >>>>> P1
ATOM O42 IOAP1 -0.750 ! / | \ / | \
ATOM O43 IOAP1 -0.750 ! X X X X X X
ATOM O44 IOAP1 -0.750 !
ATOM HS11 IHOP 0.400 !
BOND O41 HS11 !
IC O42 P11 O41 HS11 1.5430 106.40 -19.60 150.49 0.9300
PRES HXSP12 -1.500 !
GROUP ! O1 O1 - HSP1
ATOM P12 IPAP 1.000 ! | |
ATOM O45 IOAP1 -0.650 ! P1 >>>>> P1
ATOM O46 IOAP1 -0.750 ! / | \ / | \
ATOM O47 IOAP1 -0.750 ! X X X X X X
ATOM O48 IOAP1 -0.750 !
ATOM HS12 IHOP 0.400 !
BOND O45 HS12 !
IC O46 P12 O45 HS12 1.5430 106.40 -19.60 150.49 0.9300
PRES HXDP1 -0.750 !
GROUP !
ATOM P1 IPAP 1.000 !
ATOM O1 IOAP1 -0.650 ! HD1- O1 O2 - HD2
ATOM O2 IOAP1 -0.650 ! \ /
ATOM O3 IOAP1 -0.625 ! P1 >>>>> P1
ATOM O4 IOAP1 -0.625 ! / \ / \
ATOM HD1 IHOP 0.400 ! X X X X
ATOM HD2 IHOP 0.400 !
BOND O1 HD1 O2 HD2 !
IC O3 P1 O1 HD1 1.5430 106.40 -19.60 150.49 0.9300
IC O4 P1 O2 HD2 1.5430 106.40 -19.60 150.49 0.9300
PRES HXDP2 -0.750 !
GROUP !
ATOM P2 IPAP 1.000 !
ATOM O5 IOAP1 -0.650 ! HD1- O1 O2 - HD2
ATOM O6 IOAP1 -0.650 ! \ /
ATOM O7 IOAP1 -0.625 ! P1 >>>>> P1
ATOM O8 IOAP1 -0.625 ! / \ / \
ATOM HD3 IHOP 0.400 ! X X X X
ATOM HD4 IHOP 0.400 !
BOND O5 HD3 O6 HD4 !
IC O7 P2 O5 HD3 1.5430 106.40 -19.60 150.49 0.9300
IC O8 P2 O6 HD4 1.5430 106.40 -19.60 150.49 0.9300
PRES HXDP3 -0.750 !
GROUP !
ATOM P3 IPAP 1.000 !
ATOM O9 IOAP1 -0.650 ! HD1- O1 O2 - HD2
ATOM O10 IOAP1 -0.650 ! \ /
ATOM O11 IOAP1 -0.625 ! P1 >>>>> P1
ATOM O12 IOAP1 -0.625 ! / \ / \
ATOM HD5 IHOP 0.400 ! X X X X
ATOM HD6 IHOP 0.400 !
BOND O9 HD5 O10 HD6 !
IC O11 P3 O9 HD5 1.5430 106.40 -19.60 150.49 0.9300
IC O12 P3 O10 HD6 1.5430 106.40 -19.60 150.49 0.9300
PRES HXDP4 -0.750 !
GROUP !
ATOM P4 IPAP 1.000 !
ATOM O13 IOAP1 -0.650 ! HD1- O1 O2 - HD2
ATOM O14 IOAP1 -0.650 ! \ /
ATOM O15 IOAP1 -0.625 ! P1 >>>>> P1
ATOM O16 IOAP1 -0.625 ! / \ / \
ATOM HD7 IHOP 0.400 ! X X X X
ATOM HD8 IHOP 0.400 !
BOND O13 HD7 O14 HD8 !
IC O15 P4 O13 HD7 1.5430 106.40 -19.60 150.49 0.9300
IC O16 P4 O14 HD8 1.5430 106.40 -19.60 150.49 0.9300
PRES HXDP5 -0.750 !
GROUP !
ATOM P5 IPAP 1.000 !
ATOM O17 IOAP1 -0.650 ! HD1- O1 O2 - HD2
ATOM O18 IOAP1 -0.650 ! \ /
ATOM O19 IOAP1 -0.625 ! P1 >>>>> P1
ATOM O20 IOAP1 -0.625 ! / \ / \
ATOM HD9 IHOP 0.400 ! X X X X
ATOM HD10 IHOP 0.400 !
BOND O17 HD9 O18 HD10 !
IC O19 P5 O17 HD9 1.5430 106.40 -19.60 150.49 0.9300
IC O20 P5 O18 HD10 1.5430 106.40 -19.60 150.49 0.9300
PRES HXDP6 -0.750 !
GROUP !
ATOM P6 IPAP 1.000 !
ATOM O21 IOAP1 -0.650 ! HD1- O1 O2 - HD2
ATOM O22 IOAP1 -0.650 ! \ /
ATOM O23 IOAP1 -0.625 ! P1 >>>>> P1
ATOM O24 IOAP1 -0.625 ! / \ / \
ATOM HD11 IHOP 0.400 ! X X X X
ATOM HD12 IHOP 0.400 !
BOND O21 HD11 O22 HD12 !
IC O23 P6 O21 HD11 1.5430 106.40 -19.60 150.49 0.9300
IC O24 P6 O22 HD12 1.5430 106.40 -19.60 150.49 0.9300
PRES HXDP7 -0.750 !
GROUP !
ATOM P7 IPAP 1.000 !
ATOM O25 IOAP1 -0.650 ! HD1- O1 O2 - HD2
ATOM O26 IOAP1 -0.650 ! \ /
ATOM O27 IOAP1 -0.625 ! P1 >>>>> P1
ATOM O28 IOAP1 -0.625 ! / \ / \
ATOM HD13 IHOP 0.400 ! X X X X
ATOM HD14 IHOP 0.400 !
BOND O25 HD13 O26 HD14 !
IC O27 P7 O25 HD13 1.5430 106.40 -19.60 150.49 0.9300
IC O28 P7 O26 HD14 1.5430 106.40 -19.60 150.49 0.9300
PRES HXDP8 -0.750 !
GROUP !
ATOM P8 IPAP 1.000 !
ATOM O29 IOAP1 -0.650 ! HD1- O1 O2 - HD2
ATOM O30 IOAP1 -0.650 ! \ /
ATOM O31 IOAP1 -0.625 ! P1 >>>>> P1
ATOM O32 IOAP1 -0.625 ! / \ / \
ATOM HD15 IHOP 0.400 ! X X X X
ATOM HD16 IHOP 0.400 !
BOND O29 HD15 O30 HD16 !
IC O31 P8 O29 HD15 1.5430 106.40 -19.60 150.49 0.9300
IC O32 P8 O30 HD16 1.5430 106.40 -19.60 150.49 0.9300
PRES HXDP9 -0.750 !
GROUP !
ATOM P9 IPAP 1.000 !
ATOM O33 IOAP1 -0.650 ! HD1- O1 O2 - HD2
ATOM O34 IOAP1 -0.650 ! \ /
ATOM O35 IOAP1 -0.625 ! P1 >>>>> P1
ATOM O36 IOAP1 -0.625 ! / \ / \
ATOM HD17 IHOP 0.400 ! X X X X
ATOM HD18 IHOP 0.400 !
BOND O33 HD17 O34 HD18 !
IC O35 P9 O33 HD17 1.5430 106.40 -19.60 150.49 0.9300
IC O36 P9 O34 HD18 1.5430 106.40 -19.60 150.49 0.9300
PRES HXDP10 -0.750 !
GROUP !
ATOM P10 IPAP 1.000 !
ATOM O37 IOAP1 -0.650 ! HD1- O1 O2 - HD2
ATOM O38 IOAP1 -0.650 ! \ /
ATOM O39 IOAP1 -0.625 ! P1 >>>>> P1
ATOM O40 IOAP1 -0.625 ! / \ / \
ATOM HD19 IHOP 0.400 ! X X X X
ATOM HD20 IHOP 0.400 !
BOND O37 HD19 O38 HD20 !
IC O39 P10 O37 HD19 1.5430 106.40 -19.60 150.49 0.9300
IC O40 P10 O38 HD20 1.5430 106.40 -19.60 150.49 0.9300
PRES HXDP11 -0.750 !
GROUP !
ATOM P11 IPAP 1.000 !
ATOM O41 IOAP1 -0.650 ! HD1- O1 O2 - HD2
ATOM O42 IOAP1 -0.650 ! \ /
ATOM O43 IOAP1 -0.625 ! P1 >>>>> P1
ATOM O44 IOAP1 -0.625 ! / \ / \
ATOM HD21 IHOP 0.400 ! X X X X
ATOM HD22 IHOP 0.400 !
BOND O41 HD21 O42 HD22 !
IC O43 P11 O41 HD21 1.5430 106.40 -19.60 150.49 0.9300
IC O44 P11 O42 HD22 1.5430 106.40 -19.60 150.49 0.9300
PRES HXDP12 -0.750 !
GROUP !
ATOM P12 IPAP 1.000 !
ATOM O45 IOAP1 -0.650 ! HD1- O1 O2 - HD2
ATOM O46 IOAP1 -0.650 ! \ /
ATOM O47 IOAP1 -0.625 ! P1 >>>>> P1
ATOM O48 IOAP1 -0.625 ! / \ / \
ATOM HD23 IHOP 0.400 ! X X X X
ATOM HD24 IHOP 0.400 !
BOND O45 HD23 O46 HD24 !
IC O47 P12 O45 HD23 1.5430 106.40 -19.60 150.49 0.9300
IC O48 P12 O46 HD24 1.5430 106.40 -19.60 150.49 0.9300
PRES DF1MG4 -3.099!
GROUP
ATOM MG4 IMY1 1.100!
ATOM O12 IOY6 -0.8005!
ATOM O13 IOY9 -0.8005!
ATOM O14 IOY7 -0.8660!
ATOM O15 IOY5 -0.8660!
ATOM O17 IOY8 -0.8660!
PRES DF2MG4 -0.8660!
GROUP
ATOM O11 IOY4 -0.8660!
PRES DF1MG1 -2.2985!
GROUP
ATOM MG1 IMY1 1.100!
ATOM O7 IOY4 -0.8660!
ATOM O10 IOY9 -0.8005!
ATOM O8 IOY5 -0.8660!
ATOM O9 IOY8 -0.8660!
PRES DF2MG1 -0.8660!
GROUP
ATOM O18 IOY7 -0.8660!
PRES DF3MG1 -0.8005!
GROUP
ATOM O16 IOY6 -0.8005!
PRES MMAO7 -0.516 !
ATOM O7 IOY4 -0.516 !
PRES MMAO10 -0.2505!
ATOM O10 IOY9 -0.4505!
ATOM H1 IHOY 0.200 !
PRES MMAO11 -0.516 !
ATOM O11 IOY4 -0.516 !
PRES MMAO16 -0.2505!
ATOM O16 IOY6 -0.4505!
ATOM H1 IHOY 0.200 !
PRES MMAO18 -0.516 !
ATOM O18 IOY7 -0.516 !
PRES MMAO14 -0.516 !
ATOM O14 IOY7 -0.516 !
PRES MMGO7 -0.625 !
ATOM O7 IOY4 -0.625 !
PRES MMGO10 -0.350 !
ATOM O10 IOY9 -0.550 !
ATOM H1 IHOY 0.200 !
!PRES MMGO11 -0.516 !
!ATOM O11 IOY4 -0.516 !
!
!PRES MMGO16 -0.2505!
!ATOM O16 IOY6 -0.4505!
!ATOM H1 IHOY 0.200 !
!
!PRES MMGO18 -0.516 !
!ATOM O18 IOY7 -0.516 !
PRES MMGO14 -0.625 !
ATOM O14 IOY7 -0.625 !
PRES MMAL1S 1.2145!
GROUP !
ATOM AL1 IAY1 1.465 !
ATOM OC11 IOY6 -0.4505!
ATOM HC11 IHOY 0.200!
BOND AL1 OC11 OC11 HC11
IC O8 O10 *AL1 OC11 1.9274 91.00 -91.00 80.15 1.9167
IC O8 AL1 OC11 HC11 1.9274 -89.00 168.09 104.50 0.9287
PRES MMMG1S 0.750 !
ATOM MG1 IMY1 1.100 !
ATOM OC11 IOY6 -0.550 !
ATOM HC11 IHOY 0.200 !
BOND MG1 OC11 OC11 HC11
IC O8 O10 *MG1 OC11 1.9274 91.00 -91.00 80.15 1.9167
IC O8 MG1 OC11 HC11 1.9274 -89.00 168.09 104.50 0.9287
PRES MMAL2S 1.224 !
ATOM AL2 IAY2 1.465 !
ATOM OC21 IOY7 -0.4410!
ATOM HC21 IHOY 0.200 !
BOND AL2 OC21 OC21 HC21
IC O12 O9 *AL2 OC21 1.9274 91.00 188.00 91.15 1.9167
IC O12 AL2 OC21 HC21 1.9274 179.00 188.09 104.50 0.9287
PRES MMAL3S 1.2145 !
ATOM AL3 IAY2 1.465 !
ATOM OC31 IOY9 -0.4505 !
ATOM HC31 IHOY 0.200 !
BOND AL3 OC31 OC31 HC31
IC O18 O15 *AL3 OC31 1.9274 91.00 158.00 168.15 1.9167
IC O18 AL3 OC31 HC31 1.9274 159.00 188.09 104.50 0.9287
PRES MMAL4S 1.224 !
ATOM AL4 IAY1 1.465 !
ATOM OC41 IOY4 -0.4410 !
ATOM HC41 IHOY 0.200 !
BOND AL4 OC41 OC41 HC41
IC O12 O14 *AL4 OC41 1.9274 91.00 -91.00 86.15 1.9167
IC O12 AL4 OC41 HC41 1.9274 93.00 188.09 104.50 0.9287
PRES MMMG4S 0.750 !
ATOM MG4 IMY1 1.100 !
ATOM OC41 IOY4 -0.550 !
ATOM HC41 IHOY 0.200 !
BOND MG4 OC41 OC41 HC41
IC O12 O14 *MG4 OC41 1.9274 91.00 -91.00 86.15 1.9167
IC O12 MG4 OC41 HC41 1.9274 93.00 188.09 104.50 0.9287
PRES MMAL1D 0.9735 !
GROUP !
ATOM AL1 IAY1 1.465 !
ATOM OQ11 IOY6 -0.4410!
ATOM HQ11 IHOY 0.200 !
ATOM OQ12 IOY7 -0.4505!
ATOM HQ12 IHOY 0.200 !
BOND AL1 OQ11 OQ11 HQ11 !
BOND AL1 OQ12 OQ12 HQ12 !
IC O7 O9 *AL1 OQ11 1.9274 80.00 168.00 168.79 1.9167
IC O7 O9 *AL1 OQ12 1.9274 91.00 88.00 88.15 1.9167
IC O7 AL1 OQ11 HQ11 1.9274 95.0 168.09 104.50 0.9287
IC O7 AL1 OQ12 HQ12 1.9274 85.49 178.00 104.50 0.9287
PRES MMMG1D 0.400 !
GROUP !
ATOM MG1 IMY1 1.100 !
ATOM OQ11 IOY6 -0.550 !
ATOM HQ11 IHOY 0.200 !
ATOM OQ12 IOY7 -0.550 !
ATOM HQ12 IHOY 0.200 !
BOND MG1 OQ11 OQ11 HQ11 !
BOND MG1 OQ12 OQ12 HQ12 !
IC O7 O9 *MG1 OQ11 1.9274 80.00 168.00 168.79 1.9167
IC O7 O9 *MG1 OQ12 1.9274 91.00 88.00 88.15 1.9167
IC O7 MG1 OQ11 HQ11 1.9274 95.0 168.09 104.50 0.9287
IC O7 MG1 OQ12 HQ12 1.9274 85.49 178.00 104.50 0.9287
PRES MMAL3D 0.9735!
ATOM AL3 IAY2 1.465 !
ATOM OQ31 IOY4 -0.4410!
ATOM HQ31 IHOY 0.200 !
ATOM OQ32 IOY9 -0.4505 !
ATOM HQ32 IHOY 0.200 !
BOND AL3 OQ31 OQ31 HQ31 !
BOND AL3 OQ32 OQ32 HQ32 !
IC O17 O15 *AL3 OQ31 1.9274 170.00 188.00 82.79 1.9167
IC O18 O15 *AL3 OQ32 1.9274 100.00 188.00 168.15 1.9167
IC O17 AL3 OQ31 HQ31 1.9274 160.0 188.09 104.50 0.9287
IC O18 AL3 OQ32 HQ32 1.9274 95.49 178.00 104.50 0.9287
PRES MMHD1 0.550 !
GROUP ! HD11-OD11 OD12-HD12
ATOM SI1 ISY1 1.100 ! \ /
ATOM OD11 IOC24 -0.675 ! SI1 >>>>>> SI1
ATOM HD11 IHOY 0.400 ! / \ / \
ATOM OD12 IOC24 -0.675 ! X X X X
ATOM HD12 IHOY 0.400 !
BOND SI1 OD11 SI1 OD12 OD11 HD11 OD12 HD12 !
PRES MMHD2 0.550 !
GROUP ! HD21-OD21 OD22-HD22
ATOM SI2 ISY2 1.100 ! \ /
ATOM OD21 IOC24 -0.675 ! SI2 >>>>>> SI2
ATOM HD21 IHOY 0.400 ! / \ / \
ATOM OD22 IOC24 -0.675 ! X X X X
ATOM HD22 IHOY 0.400 !
BOND SI2 OD21 SI2 OD22 OD21 HD21 OD22 HD22 !
PRES MMHD3 0.550 !
GROUP ! HD31-OD31 OD32-HD32
ATOM SI3 ISY1 1.100 ! \ /
ATOM OD31 IOC24 -0.675 ! SI3 >>>>>> SI3
ATOM HD31 IHOY 0.400 ! / \ / \
ATOM OD32 IOC24 -0.675 ! X X X X
ATOM HD32 IHOY 0.400 !
BOND SI3 OD31 SI3 OD32 OD31 HD31 OD32 HD32 !
PRES MMHD4 0.550 !
GROUP ! HD41-OD41 OD42-HD42
ATOM SI4 ISY2 1.100 ! \ /
ATOM OD41 IOC24 -0.675 ! SI4 >>>>>> SI4
ATOM HD41 IHOY 0.400 ! / \ / \
ATOM OD42 IOC24 -0.675 ! X X X X
ATOM HD42 IHOY 0.400 !
BOND SI4 OD41 SI4 OD42 OD41 HD41 OD42 HD42 !
PRES MMHD5 0.550 !
GROUP ! HD11-OD11 OD12-HD12
ATOM SI5 ISY2 1.100 ! \ /
ATOM OD51 IOC24 -0.675 ! SI1 >>>>>> SI1
ATOM HD51 IHOY 0.400 ! / \ / \
ATOM OD52 IOC24 -0.675 ! X X X X
ATOM HD52 IHOY 0.400 !
BOND SI5 OD51 SI5 OD52 OD51 HD51 OD52 HD52 !
PRES MMHD6 0.550 !
GROUP ! HD21-OD21 OD22-HD22
ATOM SI6 ISY1 1.100 ! \ /
ATOM OD61 IOC24 -0.675 ! SI2 >>>>>> SI2
ATOM HD61 IHOY 0.400 ! / \ / \
ATOM OD62 IOC24 -0.675 ! X X X X
ATOM HD62 IHOY 0.400 !
BOND SI6 OD61 SI6 OD62 OD61 HD61 OD62 HD62 !
PRES MMHD7 0.550 !
GROUP ! HD31-OD31 OD32-HD32
ATOM SI7 ISY2 1.100 ! \ /
ATOM OD71 IOC24 -0.675 ! SI3 >>>>>> SI3
ATOM HD71 IHOY 0.400 ! / \ / \
ATOM OD72 IOC24 -0.675 ! X X X X
ATOM HD72 IHOY 0.400 !
BOND SI7 OD71 SI7 OD72 OD71 HD71 OD72 HD72 !
PRES MMHD8 0.550 !
GROUP ! HD41-OD41 OD42-HD42
ATOM SI8 ISY1 1.100 ! \ /
ATOM OD81 IOC24 -0.675 ! SI4 >>>>>> SI4
ATOM HD81 IHOY 0.400 ! / \ / \
ATOM OD82 IOC24 -0.675 ! X X X X
ATOM HD82 IHOY 0.400 !
BOND SI8 OD81 SI8 OD82 OD81 HD81 OD82 HD82 !
PRES MMHS1 0.825 !
GROUP ! OS1-HS1
ATOM SI1 ISY1 1.100 ! |
ATOM OS1 IOC24 -0.675 ! SI1 >>>>> SI1
ATOM HS1 IHOY 0.400 ! / | \ / | \
BOND SI1 OS1 OS1 HS1 ! X X X X X X
PRES MMHS2 0.825 !
GROUP ! OS2-HS2
ATOM SI2 ISY2 1.100 ! |
ATOM OS2 IOC24 -0.675 ! SI2 >>>>> SI2
ATOM HS2 IHOY 0.400 ! / | \ / | \
BOND SI2 OS2 OS2 HS2 ! X X X X X X
PRES MMHS3 0.825 !
GROUP ! OS3-HS3
ATOM SI3 ISY1 1.100 ! |
ATOM OS3 IOC24 -0.675 ! SI3 >>>>> SI3
ATOM HS3 IHOY 0.400 ! / | \ / | \
BOND SI3 OS3 OS3 HS3 ! X X X X X X
PRES MMHS4 0.825 !
GROUP ! OS4-HS4
ATOM SI4 ISY2 1.100 ! |
ATOM OS4 IOC24 -0.675 ! SI4 >>>>> SI4
ATOM HS4 IHOY 0.400 ! / | \ / | \
BOND SI4 OS4 OS4 HS4 ! X X X X X X
PRES MMHS5 0.825 !
GROUP ! OS1-HS1
ATOM SI5 ISY2 1.100 ! |
ATOM OS5 IOC24 -0.675 ! SI1 >>>>> SI1
ATOM HS5 IHOY 0.400 ! / | \ / | \
BOND SI5 OS5 OS5 HS5 ! X X X X X X
PRES MMHS6 0.825 !
GROUP ! OS2-HS2
ATOM SI6 ISY1 1.100 ! |
ATOM OS6 IOC24 -0.675 ! SI2 >>>>> SI2
ATOM HS6 IHOY 0.400 ! / | \ / | \
BOND SI6 OS6 OS6 HS6 ! X X X X X X
PRES MMHS7 0.825 !
GROUP ! OS3-HS3
ATOM SI7 ISY2 1.100 ! |
ATOM OS7 IOC24 -0.675 ! SI3 >>>>> SI3
ATOM HS7 IHOY 0.400 ! / | \ / | \
BOND SI7 OS7 OS7 HS7 ! X X X X X X
PRES MMHS8 0.825 !
GROUP ! OS4-HS4
ATOM SI8 ISY1 1.100 ! |
ATOM OS8 IOC24 -0.675 ! SI4 >>>>> SI4
ATOM HS8 IHOY 0.400 ! / | \ / | \
BOND SI8 OS8 OS8 HS8 ! X X X X X X
RESI MMDAL4 2.00 ! Magnesium Ion
GROUP
ATOM MG4 IMY1 2.00
PATCHING FIRST NONE LAST NONE
RESI IMGAL4 2.00 ! Magnesium Ion
GROUP
ATOM MG4 IMY1 2.00
PATCHING FIRST NONE LAST NONE
RESI IMGAL1 2.00 ! Magnesium Ion
GROUP
ATOM MG1 IMY1 2.00
PATCHING FIRST NONE LAST NONE
PRES AULSP9 -0.09
dele atom 2HS1
atom 2S1 SG311 -0.09
BOND 1AUL 2S1
PRES AUSSP9 -0.09
dele atom 2HS1
atom 2S1 SG311 -0.09
BOND 1AUS 2S1
PRES AUDSP9 -0.09
dele atom 2HS1
atom 2S1 SG311 -0.09
BOND 1AUD 2S1
PRES AULSP8 -0.08
dele atom 2HS1
atom 2S1 SG311 -0.08
BOND 1AUL 2S1
PRES AUSSP8 -0.08
dele atom 2HS1
atom 2S1 SG311 -0.08
BOND 1AUS 2S1
PRES AUDSP8 -0.08
dele atom 2HS1
atom 2S1 SG311 -0.08
BOND 1AUD 2S1
PRES AULSP7 -0.07
dele atom 2HS1
atom 2S1 SG311 -0.07
BOND 1AUL 2S1
PRES AUSSP7 -0.07
dele atom 2HS1
atom 2S1 SG311 -0.07
BOND 1AUS 2S1
PRES AUDSP7 -0.07
dele atom 2HS1
atom 2S1 SG311 -0.07
BOND 1AUD 2S1
PRES AULSP6 -0.06
dele atom 2HS1
atom 2S1 SG311 -0.06
BOND 1AUL 2S1
PRES AUSSP6 -0.06
dele atom 2HS1
atom 2S1 SG311 -0.06
BOND 1AUS 2S1
PRES AUDSP6 -0.06
dele atom 2HS1
atom 2S1 SG311 -0.06
BOND 1AUD 2S1
PRES FKAUS 0.00
ATOM AUS AUS 0.00
PRES FKAUL 0.00
BOND 1AUL 2ST
PRES FKAUL2 0.00
ATOM 1AUS AUL 0.00
BOND 1AUS 2ST
PRES FKSTP 0.00
atom 1ST ST 0.000
atom 1AUL AUL 0.000
atom 2ST ST 0.000
BOND 1AUS 1ST1
BOND 1ST1 1AUL
BOND 1AUL 2ST
BOND 2ST 2AUS
IC 1AUS 1ST1 1AUL 2ST 2.300 90.00 179.0 90.00 2.3
IC 1ST1 1AUL 2ST 2AUS 2.300 179.00 179.0 90.00 2.3
RESI IOXH 0.30 ! H+ of Oxide Ion in Ca3SiO5 (-1.5)
GROUP
ATOM HOXI IHOC 0.30
PATCHING FIRST NONE LAST NONE
PRES TSHO2 -1.050 ! H
ATOM O2 IOC5 -1.050
BOND 1O2 2HOXI ! O2- >>>>> O-
PRES TSHO3 -1.050 ! H
ATOM O3 IOC5 -1.050
BOND 1O3 2HOXI ! O2- >>>>> O-
PRES TSHO4 -1.050 ! H
ATOM O4 IOC5 -1.050
BOND 1O4 2HOXI ! O2- >>>>> O-
PRES TSHO5 -1.050 ! H
ATOM O5 IOC5 -1.050
BOND 1O5 2HOXI ! O2- >>>>> O-
PRES TSHO6 -1.050 ! H
ATOM O6 IOC5 -1.050
BOND 1O6 2HOXI ! O2- >>>>> O-
PRES TSHO7 -1.050 ! H
ATOM O7 IOC5 -1.050
BOND 1O7 2HOXI ! O2- >>>>> O-
PRES TSHO8 -1.050 ! H
ATOM O8 IOC5 -1.050
BOND 1O8 2HOXI ! O2- >>>>> O-
PRES TSHO14 -1.050 ! H
ATOM O14 IOC5 -1.050
BOND 1O14 2HOXI ! O2- >>>>> O-
PRES TSHO16 -1.050 ! H
ATOM O16 IOC5 -1.050
BOND 1O16 2HOXI ! O2- >>>>> O-
PRES TSHO17 -1.050 ! H
ATOM O17 IOC5 -1.050
BOND 1O17 2HOXI ! O2- >>>>> O-
PRES TSHO18 -1.050 ! H
ATOM O18 IOC5 -1.050
BOND 1O18 2HOXI ! O2- >>>>> O-
PRES TSHO19 -1.050 ! H
ATOM O19 IOC5 -1.050
BOND 1O19 2HOXI ! O2- >>>>> O-
PRES TSHO20 -1.050 ! H
ATOM O20 IOC5 -1.050
BOND 1O20 2HOXI ! O2- >>>>> O-
PRES TSHO21 -1.050 ! H
ATOM O21 IOC5 -1.050
BOND 1O21 2HOXI ! O2- >>>>> O-
PRES TSHO26 -1.050 ! H
ATOM O26 IOC5 -1.050
BOND 1O26 2HOXI ! O2- >>>>> O-
PRES TSHO31 -1.050 ! H
ATOM O31 IOC5 -1.050
BOND 1O31 2HOXI ! O2- >>>>> O-
PRES TSHO32 -1.050 ! H
ATOM O32 IOC5 -1.050
BOND 1O32 2HOXI ! O2- >>>>> O-
PRES TSHO37 -1.050 ! H
ATOM O37 IOC5 -1.050
BOND 1O37 2HOXI ! O2- >>>>> O-
PRES TSHO38 -1.050 ! H
ATOM O38 IOC5 -1.050
BOND 1O38 2HOXI ! O2- >>>>> O-
PRES TSHO39 -1.050 ! H
ATOM O39 IOC5 -1.050
BOND 1O39 2HOXI ! O2- >>>>> O-
PRES TSHO41 -1.050 ! H
ATOM O41 IOC5 -1.050
BOND 1O41 2HOXI ! O2- >>>>> O-
PRES TSHO46 -1.050 ! H
ATOM O46 IOC5 -1.050
BOND 1O46 2HOXI ! O2- >>>>> O-
PRES TSHO47 -1.050 ! H
ATOM O47 IOC5 -1.050
BOND 1O47 2HOXI ! O2- >>>>> O-
PRES TSHO52 -1.050 ! H
ATOM O52 IOC5 -1.050
BOND 1O52 2HOXI ! O2- >>>>> O-
PRES TSHO53 -1.050 ! H
ATOM O53 IOC5 -1.050
BOND 1O53 2HOXI ! O2- >>>>> O-
PRES TSHO54 -1.050 ! H
ATOM O54 IOC5 -1.050
BOND 1O54 2HOXI ! O2- >>>>> O-
PRES TSHO55 -1.050 ! H
ATOM O55 IOC5 -1.050
BOND 1O55 2HOXI ! O2- >>>>> O-
PRES TSHO56 -1.050 ! H
ATOM O56 IOC5 -1.050
BOND 1O56 2HOXI ! O2- >>>>> O-
PRES TSHO57 -1.050 ! H
ATOM O57 IOC5 -1.050
BOND 1O57 2HOXI ! O2- >>>>> O-
PRES TSHO59 -1.050 ! H
ATOM O59 IOC5 -1.050
BOND 1O59 2HOXI ! O2- >>>>> O-
PRES TSHO64 -1.050 ! H
ATOM O64 IOC5 -1.050
BOND 1O64 2HOXI ! O2- >>>>> O-
PRES TSHO65 -1.050 ! H
ATOM O65 IOC5 -1.050
BOND 1O65 2HOXI ! O2- >>>>> O-
PRES TSHO77 -1.050 ! H
ATOM O77 IOC5 -1.050
BOND 1O77 2HOXI ! O2- >>>>> O-
PRES TSHO82 -1.050 ! H
ATOM O82 IOC5 -1.050
BOND 1O82 2HOXI ! O2- >>>>> O-
PRES TSHO83 -1.050 ! H
ATOM O83 IOC5 -1.050
BOND 1O83 2HOXI ! O2- >>>>> O-
PRES TSHO22 -1.050 ! H
ATOM O22 IOC5 -1.050
BOND 1O22 2HOXI ! O2- >>>>> O-
PRES TSHO23 -1.050 ! H
ATOM O23 IOC5 -1.050
BOND 1O23 2HOXI ! O2- >>>>> O-
PRES TSHO17 -1.050 ! H
ATOM O17 IOC5 -1.050
BOND 1O17 2HOXI ! O2- >>>>> O-
PRES TSHO15 -1.050 ! H
ATOM O15 IOC5 -1.050
BOND 1O15 2HOXI ! O2- >>>>> O-
PRES TSHO21 -1.050 ! H
ATOM O21 IOC5 -1.050
BOND 1O21 2HOXI ! O2- >>>>> O-
PRES TAAL3 0.000 !
GROUP ! O1 O1 - HD1
ATOM AL3 IAC1 1.200 ! | |
ATOM O11 IOC4 -0.900 ! AL7 >>>>> AL7
ATOM O12 IOC4 -0.900 ! | |
ATOM HD1 IHOC 0.300 ! O2 O2 - HD2
ATOM HD2 IHOC 0.300 !
BOND O11 HD1 O12 HD2 !
IC O12 AL3 O11 HD1 1.5430 106.40 -19.60 150.49 0.9300
IC O11 AL3 O12 HD2 1.5430 106.40 -19.60 150.49 0.9300
PRES TAAL4 0.000 !
GROUP ! O1 O1 - HD3
ATOM AL4 IAC1 1.200 ! | |
ATOM O9 IOC4 -0.900 ! AL7 >>>>> AL7
ATOM O106 IOC4 -0.900 ! | |
ATOM HD3 IHOC 0.300 ! O2 O2 - HD4
ATOM HD4 IHOC 0.300 !
BOND O9 HD3 O106 HD4 !
IC O106 AL4 O9 HD3 1.5430 106.40 -19.60 150.49 0.9300
IC O9 AL4 O106 HD4 1.5430 106.40 -19.60 150.49 0.9300
PRES TAAL6 0.000 !
GROUP ! O1 O1 - HD5
ATOM AL6 IAC1 1.200 ! | |
ATOM O15 IOC4 -0.900 ! AL7 >>>>> AL7
ATOM O100 IOC4 -0.900 ! | |
ATOM HD5 IHOC 0.300 ! O2 O2 - HD6
ATOM HD6 IHOC 0.300 !
BOND O15 HD5 O100 HD6 !
IC O100 AL6 O15 HD5 1.5430 106.40 -19.60 150.49 0.9300
IC O15 AL6 O100 HD6 1.5430 106.40 -19.60 150.49 0.9300
PRES TAAL13 0.000 !
GROUP ! O1 O1 - HD7
ATOM AL13 IAC1 1.200 ! | |
ATOM O41 IOC4 -0.900 ! AL7 >>>>> AL7
ATOM O42 IOC4 -0.900 ! | |
ATOM HD7 IHOC 0.300 ! O2 O2 - HD8
ATOM HD8 IHOC 0.300 !
BOND O41 HD7 O42 HD8 !
IC O42 AL13 O41 HD7 1.5430 106.40 -19.60 150.49 0.9300
IC O41 AL13 O42 HD8 1.5430 106.40 -19.60 150.49 0.9300
PRES TAAL14 0.000 !
GROUP ! O1 O1 - HD11
ATOM AL14 IAC1 1.200 ! | |
ATOM O39 IOC4 -0.900 ! AL7 >>>>> AL7
ATOM O124 IOC4 -0.900 ! | |
ATOM HD11 IHOC 0.300 ! O2 O2 - HD12
ATOM HD12 IHOC 0.300 !
BOND O39 HD11 O124 HD12 !
IC O124 AL14 O39 HD11 1.5430 106.40 -19.60 150.49 0.9300
IC O39 AL14 O124 HD12 1.5430 106.40 -19.60 150.49 0.9300
PRES TAAL15 0.000 !
GROUP ! O1 O1 - HD13
ATOM AL15 IAC1 1.200 ! | |
ATOM O47 IOC4 -0.900 ! AL7 >>>>> AL7
ATOM O48 IOC4 -0.900 ! | |
ATOM HD13 IHOC 0.300 ! O2 O2 - HD14
ATOM HD14 IHOC 0.300 !
BOND O47 HD13 O48 HD14 !
IC O48 AL15 O47 HD13 1.5430 106.40 -19.60 150.49 0.9300
IC O47 AL15 O48 HD14 1.5430 106.40 -19.60 150.49 0.9300
PRES TAAL16 0.000 !
GROUP ! O1 O1 - HD15
ATOM AL16 IAC1 1.200 ! | |
ATOM O45 IOC4 -0.900 ! AL7 >>>>> AL7
ATOM O136 IOC4 -0.900 ! | |
ATOM HD15 IHOC 0.300 ! O2 O2 - HD16
ATOM HD16 IHOC 0.300 !
BOND O45 HD15 O136 HD16 !
IC O136 AL16 O45 HD15 1.5430 106.40 -19.60 150.49 0.9300
IC O45 AL16 O136 HD16 1.5430 106.40 -19.60 150.49 0.9300
PRES TAAL23 0.000 !
GROUP ! O71 O71 - HD17
ATOM AL23 IAC1 1.200 ! | |
ATOM O71 IOC4 -0.900 ! AL23 >>>>> AL23
ATOM O72 IOC4 -0.900 ! | |
ATOM HD17 IHOC 0.300 ! O72 O72 - HD18
ATOM HD18 IHOC 0.300 !
BOND O71 HD17 O72 HD18 !
IC O72 AL23 O71 HD17 1.5430 106.40 -19.60 150.49 0.9300
IC O71 AL23 O72 HD18 1.5430 106.40 -19.60 150.49 0.9300
PRES TAAL24 0.000 !
GROUP ! O69 O69 - HD19
ATOM AL24 IAC1 1.200 ! | |
ATOM O69 IOC4 -0.900 ! AL24 >>>>> AL24
ATOM O88 IOC4 -0.900 ! | |
ATOM HD19 IHOC 0.300 ! O88 O88 - HD20
ATOM HD20 IHOC 0.300 !
BOND O69 HD19 O88 HD20 !
IC O88 AL24 O69 HD19 1.5430 106.40 -19.60 150.49 0.9300
IC O69 AL24 O88 HD20 1.5430 106.40 -19.60 150.49 0.9300
PRES TAAL25 0.000 !
GROUP ! O1 O1 - HD21
ATOM AL25 IAC1 1.200 ! | |
ATOM O77 IOC4 -0.900 ! AL7 >>>>> AL7
ATOM O78 IOC4 -0.900 ! | |
ATOM HD21 IHOC 0.300 ! O2 O2 - HD22
ATOM HD22 IHOC 0.300 !
BOND O77 HD21 O78 HD22 !
IC O78 AL25 O77 HD21 1.5430 106.40 -19.60 150.49 0.9300
IC O77 AL25 O78 HD22 1.5430 106.40 -19.60 150.49 0.9300
PRES TAAL26 0.000 !
GROUP ! O1 O1 - HD23
ATOM AL26 IAC1 1.200 ! | |
ATOM O46 IOC4 -0.900 ! AL7 >>>>> AL7
ATOM O75 IOC4 -0.900 ! | |
ATOM HD23 IHOC 0.300 ! O2 O2 - HD24
ATOM HD24 IHOC 0.300 !
BOND O46 HD23 O75 HD24 !
IC O75 AL26 O46 HD23 1.5430 106.40 -19.60 150.49 0.9300
IC O46 AL26 O75 HD24 1.5430 106.40 -19.60 150.49 0.9300
PRES TAAL32 0.000 !
GROUP ! O40 O40 - HD25
ATOM AL32 IAC1 1.200 ! | |
ATOM O40 IOC4 -0.900 ! AL32 >>>>> AL32
ATOM O93 IOC4 -0.900 ! | |
ATOM HD25 IHOC 0.300 ! O93 O93 - HD26
ATOM HD26 IHOC 0.300 !
BOND O40 HD25 O93 HD26 !
IC O93 AL32 O40 HD25 1.5430 106.40 -19.60 150.49 0.9300
IC O40 AL32 O93 HD26 1.5430 106.40 -19.60 150.49 0.9300
PRES TAAL33 0.000 !
GROUP ! O101 O101- HD27
ATOM AL33 IAC1 1.200 ! | |
ATOM O101 IOC4 -0.900 ! AL33 >>>>> AL33
ATOM O102 IOC4 -0.900 ! | |
ATOM HD27 IHOC 0.300 ! O102 O102- HD28
ATOM HD28 IHOC 0.300 !
BOND O101 HD27 O102 HD28 !
IC O102 AL33 O101 HD27 1.5430 106.40 -19.60 150.49 0.9300
IC O101 AL33 O102 HD28 1.5430 106.40 -19.60 150.49 0.9300
PRES TAAL34 0.000 !
GROUP ! O70 O70 - HD29
ATOM AL34 IAC1 1.200 ! | |
ATOM O70 IOC4 -0.900 ! AL34 >>>>> AL34
ATOM O99 IOC4 -0.900 ! | |
ATOM HD29 IHOC 0.300 ! O99 O99 - HD30
ATOM HD30 IHOC 0.300 !
BOND O70 HD29 O99 HD30 !
IC O99 AL34 O70 HD29 1.5430 106.40 -19.60 150.49 0.9300
IC O70 AL34 O99 HD30 1.5430 106.40 -19.60 150.49 0.9300
PRES TAAL35 0.000 !
GROUP ! O107 O107 - HD31
ATOM AL35 IAC1 1.200 ! | |
ATOM O107 IOC4 -0.900 ! AL35 >>>>> AL35
ATOM O108 IOC4 -0.900 ! | |
ATOM HD31 IHOC 0.300 ! O108 O108 - HD32
ATOM HD32 IHOC 0.300 !
BOND O107 HD31 O108 HD32 !
IC O108 AL35 O107 HD31 1.5430 106.40 -19.60 150.49 0.9300
IC O107 AL35 O108 HD32 1.5430 106.40 -19.60 150.49 0.9300
PRES TAAL36 0.000 !
GROUP ! O58 O58 - HD33
ATOM AL36 IAC1 1.200 ! | |
ATOM O58 IOC4 -0.900 ! AL36 >>>>> AL36
ATOM O105 IOC4 -0.900 ! | |
ATOM HD33 IHOC 0.300 ! O105 O105 - HD34
ATOM HD34 IHOC 0.300 !
BOND O58 HD33 O105 HD34 !
IC O105 AL36 O58 HD33 1.5430 106.40 -19.60 150.49 0.9300
IC O58 AL36 O105 HD34 1.5430 106.40 -19.60 150.49 0.9300
PRES TAAL41 0.000 !
GROUP ! O125 O125 - HD35
ATOM AL41 IAC1 1.200 ! | |
ATOM O125 IOC4 -0.900 ! AL41 >>>>> AL41
ATOM O126 IOC4 -0.900 ! | |
ATOM HD35 IHOC 0.300 ! O126 O126 - HD36
ATOM HD36 IHOC 0.300 !
BOND O125 HD35 O126 HD36 !
IC O126 AL41 O125 HD35 1.5430 106.40 -19.60 150.49 0.9300
IC O125 AL41 O126 HD36 1.5430 106.40 -19.60 150.49 0.9300
PRES TAAL42 0.000 !
GROUP ! O22 O22 - HD37
ATOM AL42 IAC1 1.200 ! | |
ATOM O22 IOC4 -0.900 ! AL42 >>>>> AL42
ATOM O123 IOC4 -0.900 ! | |
ATOM HD37 IHOC 0.300 ! O123 O123 - HD38
ATOM HD38 IHOC 0.300 !
BOND O22 HD37 O123 HD38 !
IC O123 AL42 O22 HD37 1.5430 106.40 -19.60 150.49 0.9300
IC O22 AL42 O123 HD38 1.5430 106.40 -19.60 150.49 0.9300
PRES TAAL1 0.000 !
GROUP ! O5 O5 - HD39
ATOM AL1 IAC1 1.200 ! | |
ATOM O5 IOC4 -0.900 ! AL1 >>>>> AL1
ATOM O6 IOC4 -0.900 ! | |
ATOM HD39 IHOC 0.300 ! O6 O6 - HD40
ATOM HD40 IHOC 0.300 !
BOND O5 HD39 O6 HD40 !
IC O6 AL1 O5 HD39 1.5430 106.40 -19.60 150.49 0.9300
IC O5 AL1 O6 HD40 1.5430 106.40 -19.60 150.49 0.9300
PRES TAAL2 0.000 !
GROUP ! O1 O1 - HD41
ATOM AL2 IAC1 1.200 ! | |
ATOM O3 IOC4 -0.900 ! AL7 >>>>> AL7
ATOM O118 IOC4 -0.900 ! | |
ATOM HD41 IHOC 0.300 ! O2 O2 - HD42
ATOM HD42 IHOC 0.300 !
BOND O3 HD41 O118 HD42 !
IC O118 AL2 O3 HD41 1.5430 106.40 -19.60 150.49 0.9300
IC O3 AL2 O118 HD42 1.5430 106.40 -19.60 150.49 0.9300
PRES TAAL8 0.000 !
GROUP ! O1 O1 - HD43
ATOM AL8 IAC1 1.200 ! | |
ATOM O21 IOC4 -0.900 ! AL7 >>>>> AL7
ATOM O112 IOC4 -0.900 ! | |
ATOM HD43 IHOC 0.300 ! O2 O2 - HD44
ATOM HD44 IHOC 0.300 !
BOND O21 HD43 O112 HD44 !
IC O112 AL8 O21 HD43 1.5430 106.40 -19.60 150.49 0.9300
IC O21 AL8 O112 HD44 1.5430 106.40 -19.60 150.49 0.9300
PRES TAAL9 0.000 !
GROUP ! O1 O1 - HD45
ATOM AL9 IAC1 1.200 ! | |
ATOM O29 IOC4 -0.900 ! AL7 >>>>> AL7
ATOM O30 IOC4 -0.900 ! | |
ATOM HD45 IHOC 0.300 ! O2 O2 - HD46
ATOM HD46 IHOC 0.300 !
BOND O29 HD45 O30 HD46 !
IC O30 AL9 O29 HD45 1.5430 106.40 -19.60 150.49 0.9300
IC O29 AL9 O30 HD46 1.5430 106.40 -19.60 150.49 0.9300
PRES TAAL10 0.000 !
GROUP ! O1 O1 - HD47
ATOM AL10 IAC1 1.200 ! | |
ATOM O27 IOC4 -0.900 ! AL7 >>>>> AL7
ATOM O142 IOC4 -0.900 ! | |
ATOM HD47 IHOC 0.300 ! O2 O2 - HD48
ATOM HD48 IHOC 0.300 !
BOND O27 HD47 O142 HD48 !
IC O142 AL10 O27 HD47 1.5430 106.40 -19.60 150.49 0.9300
IC O27 AL10 O142 HD48 1.5430 106.40 -19.60 150.49 0.9300
PRES TAAL11 0.000 !
GROUP ! O35 O35 - HD49
ATOM AL11 IAC1 1.200 ! | |
ATOM O35 IOC4 -0.900 ! AL11 >>>>> AL11
ATOM O36 IOC4 -0.900 ! | |
ATOM HD49 IHOC 0.300 ! O36 O36 - HD4
ATOM HD50 IHOC 0.300 !
BOND O35 HD49 O36 HD50 !
IC O36 AL11 O35 HD49 1.5430 106.40 -19.60 150.49 0.9300
IC O35 AL11 O36 HD50 1.5430 106.40 -19.60 150.49 0.9300
PRES TAAL12 0.000 !
GROUP ! O130 O130- HD5
ATOM AL12 IAC1 1.200 ! | |
ATOM O130 IOC4 -0.900 ! AL12 >>>>> AL12
ATOM O33 IOC4 -0.900 ! | |
ATOM HD51 IHOC 0.300 ! O33 O33 - HD6
ATOM HD52 IHOC 0.300 !
BOND O130 HD51 O33 HD52 !
IC O33 AL12 O130 HD51 1.5430 106.40 -19.60 150.49 0.9300
IC O130 AL12 O33 HD52 1.5430 106.40 -19.60 150.49 0.9300
PRES TAAL17 0.000 !
GROUP ! O1 O1 - HD53
ATOM AL17 IAC1 1.200 ! | |
ATOM O53 IOC4 -0.900 ! AL7 >>>>> AL7
ATOM O54 IOC4 -0.900 ! | |
ATOM HD53 IHOC 0.300 ! O2 O2 - HD54
ATOM HD54 IHOC 0.300 !
BOND O53 HD53 O54 HD54 !
IC O54 AL17 O53 HD53 1.5430 106.40 -19.60 150.49 0.9300
IC O53 AL17 O54 HD54 1.5430 106.40 -19.60 150.49 0.9300
PRES TAAL18 0.000 !
GROUP ! O1 O1 - HD55
ATOM AL18 IAC1 1.200 ! | |
ATOM O51 IOC4 -0.900 ! AL7 >>>>> AL7
ATOM O94 IOC4 -0.900 ! | |
ATOM HD55 IHOC 0.300 ! O2 O2 - HD56
ATOM HD56 IHOC 0.300 !
BOND O51 HD55 O94 HD56 !
IC O94 AL18 O51 HD55 1.5430 106.40 -19.60 150.49 0.9300
IC O51 AL18 O94 HD56 1.5430 106.40 -19.60 150.49 0.9300
PRES TAAL27 0.000 !
GROUP ! O1 O1 - HD57
ATOM AL27 IAC1 1.200 ! | |
ATOM O83 IOC4 -0.900 ! AL7 >>>>> AL7
ATOM O84 IOC4 -0.900 ! | |
ATOM HD57 IHOC 0.300 ! O2 O2 - HD58
ATOM HD58 IHOC 0.300 !
BOND O83 HD57 O84 HD58 !
IC O84 AL27 O83 HD57 1.5430 106.40 -19.60 150.49 0.9300
IC O83 AL27 O84 HD58 1.5430 106.40 -19.60 150.49 0.9300
PRES TAAL28 0.000 !
GROUP ! O1 O1 - HD59
ATOM AL28 IAC1 1.200 ! | |
ATOM O81 IOC4 -0.900 ! AL7 >>>>> AL7
ATOM O34 IOC4 -0.900 ! | |
ATOM HD59 IHOC 0.300 ! O2 O2 - HD60
ATOM HD60 IHOC 0.300 !
BOND O81 HD59 O34 HD60 !
IC O34 AL28 O81 HD59 1.5430 106.40 -19.60 150.49 0.9300
IC O81 AL28 O34 HD60 1.5430 106.40 -19.60 150.49 0.9300
PRES TAAL30 0.000 !
GROUP ! O1 O1 - HD61
ATOM AL30 IAC1 1.200 ! | |
ATOM O28 IOC4 -0.900 ! AL7 >>>>> AL7
ATOM O87 IOC4 -0.900 ! | |
ATOM HD61 IHOC 0.300 ! O2 O2 - HD62
ATOM HD62 IHOC 0.300 !
BOND O28 HD61 O87 HD62 !
IC O87 AL30 O28 HD61 1.5430 106.40 -19.60 150.49 0.9300
IC O28 AL30 O87 HD62 1.5430 106.40 -19.60 150.49 0.9300
PRES TAAL37 0.000 !
GROUP ! O1 O1 - HD63
ATOM AL37 IAC1 1.200 ! | |
ATOM O113 IOC4 -0.900 ! AL7 >>>>> AL7
ATOM O114 IOC4 -0.900 ! | |
ATOM HD63 IHOC 0.300 ! O2 O2 - HD64
ATOM HD64 IHOC 0.300 !
BOND O113 HD63 O114 HD64 !
IC O114 AL37 O113 HD63 1.5430 106.40 -19.60 150.49 0.9300
IC O113 AL37 O114 HD64 1.5430 106.40 -19.60 150.49 0.9300
PRES TAAL38 0.000 !
GROUP ! O1 O1 - HD65
ATOM AL38 IAC1 1.200 ! | |
ATOM O52 IOC4 -0.900 ! AL7 >>>>> AL7
ATOM O111 IOC4 -0.900 ! | |
ATOM HD65 IHOC 0.300 ! O2 O2 - HD66
ATOM HD66 IHOC 0.300 !
BOND O52 HD65 O111 HD66 !
IC O111 AL38 O52 HD65 1.5430 106.40 -19.60 150.49 0.9300
IC O52 AL38 O111 HD66 1.5430 106.40 -19.60 150.49 0.9300
PRES TAAL39 0.000 !
GROUP ! O1 O1 - HD67
ATOM AL39 IAC1 1.200 ! | |
ATOM O119 IOC4 -0.900 ! AL7 >>>>> AL7
ATOM O120 IOC4 -0.900 ! | |
ATOM HD67 IHOC 0.300 ! O2 O2 - HD68
ATOM HD68 IHOC 0.300 !
BOND O119 HD67 O120 HD68 !
IC O120 AL39 O119 HD67 1.5430 106.40 -19.60 150.49 0.9300
IC O119 AL39 O120 HD68 1.5430 106.40 -19.60 150.49 0.9300
PRES TAAL40 0.000 !
GROUP ! O1 O1 - HD69
ATOM AL40 IAC1 1.200 ! | |
ATOM O64 IOC4 -0.900 ! AL7 >>>>> AL7
ATOM O117 IOC4 -0.900 ! | |
ATOM HD69 IHOC 0.300 ! O2 O2 - HD70
ATOM HD70 IHOC 0.300 !
BOND O64 HD69 O117 HD70 !
IC O117 AL40 O64 HD69 1.5430 106.40 -19.60 150.49 0.9300
IC O64 AL40 O117 HD70 1.5430 106.40 -19.60 150.49 0.9300
PRES TAAL47 0.000 !
GROUP ! O143 O143 - HD1
ATOM AL47 IAC1 1.200 ! | |
ATOM O143 IOC4 -0.900 ! AL47 >>>>> AL47
ATOM O144 IOC4 -0.900 ! | |
ATOM HD71 IHOC 0.300 ! O144 O144 - HD2
ATOM HD72 IHOC 0.300 !
BOND O143 HD71 O144 HD72 !
IC O144 AL47 O143 HD71 1.5430 106.40 -19.60 150.49 0.9300
IC O143 AL47 O144 HD72 1.5430 106.40 -19.60 150.49 0.9300
PRES TAAL48 0.000 !
GROUP ! O141 O141 - HD1
ATOM AL48 IAC1 1.200 ! | |
ATOM O141 IOC4 -0.900 ! AL48 >>>>> AL48
ATOM O16 IOC4 -0.900 ! | |
ATOM HD73 IHOC 0.300 ! O16 O16 - HD2
ATOM HD74 IHOC 0.300 !
BOND O141 HD73 O16 HD74 !
IC O16 AL48 O141 HD73 1.5430 106.40 -19.60 150.49 0.9300
IC O141 AL48 O16 HD74 1.5430 106.40 -19.60 150.49 0.9300
RESI IOTA -1.00 ! Oxygen of OH- of Ca3Al2O6
GROUP
ATOM OXTA IOC5 -1.00
PATCHING FIRST NONE LAST NONE
RESI IHTA 0.25 ! Hydrogen of OH- of Ca3Al2O6
GROUP
ATOM HYTA IHOC 0.25
PATCHING FIRST NONE LAST NONE
PRES IOXTA -1.00 !
ATOM OXTA IOC5 -1.00 H
BOND 1OXTA 2HYTA ! O2- >>>>> O-
PRES TBHS1 1.000 !
GROUP ! OS12-HS1
ATOM SI12 ISC2 1.000 ! |
ATOM OS12 IOC12 -0.410 ! SI1 >>>>> SI1
ATOM HS12 IHOY 0.410 ! / | \ / | \
BOND SI12 OS12 OS12 HS12! X X X X X X
PRES TBHS2 0.650 !
GROUP ! OS2 -HS1
ATOM SI2 ISC2 1.000 ! |
ATOM OS2 IOC12 -0.760 ! SI1 >>>>> SI1
ATOM HS2 IHOY 0.410 ! / | \ / | \
BOND SI2 OS2 OS2 HS2 ! X X X X X X
PRES TBHS3 0.750 !
GROUP ! OS3 -HS1
ATOM SI3 ISC2 1.000 ! |
ATOM OS3 IOC12 -0.660 ! SI1 >>>>> SI1
ATOM HS3 IHOY 0.410 ! / | \ / | \
BOND SI3 OS3 OS3 HS3 ! X X X X X X
PRES TBHS5 0.750 !
GROUP ! OS5 -HS1
ATOM SI5 ISC2 1.000 ! |
ATOM OS5 IOC12 -0.660 ! SI1 >>>>> SI1
ATOM HS5 IHOY 0.410 ! / | \ / | \
BOND SI5 OS5 OS5 HS5 ! X X X X X X
PRES TBHS6 0.650 !
GROUP ! OS6 -HS1
ATOM SI6 ISC2 1.000 ! |
ATOM OS6 IOC12 -0.760 ! SI1 >>>>> SI1
ATOM HS6 IHOY 0.410 ! / | \ / | \
BOND SI6 OS6 OS6 HS6 ! X X X X X X
PRES TBHS7 0.750 !
GROUP ! OS7 -HS1
ATOM SI7 ISC2 1.000 ! |
ATOM OS7 IOC12 -0.660 ! SI1 >>>>> SI1
ATOM HS7 IHOY 0.410 ! / | \ / | \
BOND SI7 OS7 OS7 HS7 ! X X X X X X
PRES TBHS9 0.650 !
GROUP ! OS9 -HS1
ATOM SI9 ISC2 1.000 ! |
ATOM OS9 IOC12 -0.760 ! SI1 >>>>> SI1
ATOM HS9 IHOY 0.410 ! / | \ / | \
BOND SI9 OS9 OS9 HS9 ! X X X X X X
PRES TBHS10 0.650 !
GROUP ! OS10-HS1
ATOM SI10 ISC2 1.000 ! |
ATOM OS10 IOC12 -0.760 ! SI1 >>>>> SI1
ATOM HS10 IHOY 0.410 ! / | \ / | \
BOND SI10 OS10 OS10 HS10! X X X X X X
PRES TBHS12 0.750 !
GROUP ! OS12-HS1
ATOM SI12 ISC2 1.000 ! |
ATOM OS12 IOC12 -0.660 ! SI1 >>>>> SI1
ATOM HS12 IHOY 0.410 ! / | \ / | \
BOND SI12 OS12 OS12 HS12! X X X X X X
PRES TBHS13 0.650 !
GROUP ! OS13-HS1
ATOM SI13 ISC2 1.000 ! |
ATOM OS13 IOC12 -0.760 ! SI1 >>>>> SI1
ATOM HS13 IHOY 0.410 ! / | \ / | \
BOND SI13 OS13 OS13 HS13! X X X X X X
PRES TBHS14 0.750 !
GROUP ! OS14-HS1
ATOM SI14 ISC2 1.000 ! |
ATOM OS14 IOC12 -0.660 ! SI1 >>>>> SI1
ATOM HS14 IHOY 0.410 ! / | \ / | \
BOND SI14 OS14 OS14 HS14! X X X X X X
PRES TBHS17 0.650 !
GROUP ! OS17-HS1
ATOM SI17 ISC2 1.000 ! |
ATOM OS17 IOC12 -0.760 ! SI1 >>>>> SI1
ATOM HS17 IHOY 0.410 ! / | \ / | \
BOND SI17 OS17 OS17 HS17! X X X X X X
PRES TBHS18 0.750 !
GROUP ! OS18-HS1
ATOM SI18 ISC2 1.000 ! |
ATOM OS18 IOC12 -0.660 ! SI1 >>>>> SI1
ATOM HS18 IHOY 0.410 ! / | \ / | \
BOND SI18 OS18 OS18 HS18! X X X X X X
PRES TBHS19 0.650 !
GROUP ! OS19-HS1
ATOM SI19 ISC2 1.000 ! |
ATOM OS19 IOC12 -0.760 ! SI1 >>>>> SI1
ATOM HS19 IHOY 0.410 ! / | \ / | \
BOND SI19 OS19 OS19 HS19! X X X X X X
PRES TBHS21 0.750 !
GROUP ! OS21-HS1
ATOM SI21 ISC2 1.000 ! |
ATOM OS21 IOC12 -0.660 ! SI1 >>>>> SI1
ATOM HS21 IHOY 0.410 ! / | \ / | \
BOND SI21 OS21 OS21 HS21! X X X X X X
PRES TBHS22 0.750 !
GROUP ! OS22-HS1
ATOM SI22 ISC2 1.000 ! |
ATOM OS22 IOC12 -0.660 ! SI1 >>>>> SI1
ATOM HS22 IHOY 0.410 ! / | \ / | \
BOND SI22 OS22 OS22 HS22! X X X X X X
PRES TBHS24 0.650 !
GROUP ! OS24-HS1
ATOM SI24 ISC2 1.000 ! |
ATOM OS24 IOC12 -0.760 ! SI1 >>>>> SI1
ATOM HS24 IHOY 0.410 ! / | \ / | \
BOND SI24 OS24 OS24 HS24! X X X X X X
PRES GIY1 0.000 !
BOND 1C4 2C1
BOND 1C4 2C6
BOND 1C8 2C6
BOND 1C14 2C11
BOND 1C16 2C9
PRES GIX1 0.000 !
BOND 1C12 2C9
BOND 1C13 2C16
BOND 1C7 2C2
PRES GIXY1 0.000
BOND 1C8 2C1
PRES GIIX11 0.000 !
BOND 1C7 2C2
PRES GIIX12 0.000 !
BOND 1C12 2C9
BOND 1C13 2C16
PRES GIIX2 0.000 !
BOND 1C8 2C1
PRES GIIX3 0.000 !
BOND 1C6 2C1
PRES GIIY11 0.000 !
BOND 1C4 2C1
BOND 1C4 2C6
BOND 1C8 2C6
PRES GIIY12 0.000 !
BOND 1C16 2C9
BOND 1C14 2C11
PRES GIIXY1 0.000 !
BOND 1C8 2C1
PRES GICX1 0.000
ATOM CE1 CG2R61 0.000 !
ATOM HE1 HGR61 0.000 !
BOND CE1 C1
BOND CE1 C6
BOND HE1 CE1
!ICi I J K L R(I(J/K))T(I(JK/KJ)) PHI T(JKL) R(KL)
IC CE1 C1 C2 C3 1.4200 120.0 0.00 120.0 1.420
IC CE1 C6 C5 C3 1.4200 120.0 0.00 120.0 1.420
IC HE1 CE1 C1 C2 1.0100 120.0 180.0 120.0 1.420
PRES GICX2 0.000
ATOM 1CE2 CG2R61 0.000 !
ATOM 1HE2 HGR61 0.000 !
BOND 1CE2 2C1
BOND 1CE2 1C6
BOND 1CE2 1HE2
!ICi I J K L R(I(J/K))T(I(JK/KJ)) PHI T(JKL) R(KL)
IC 1CE2 2C1 2C2 2C7 1.4200 120.0 0.00 120.0 1.420
IC 1CE2 1C6 1C5 1C7 1.4200 120.0 0.00 120.0 1.420
IC 1HE2 1CE2 2C1 2C2 1.0100 120.0 180.0 120.0 1.420
PRES HPC1 0.00
ATOM C1 ICG1 0.200
ATOM HP1 ICGE -0.100
ATOM HP2 ICGE -0.100
BOND C1 HP1
BOND C1 HP2
PRES HPC2 0.00
ATOM C2 ICG1 0.200
ATOM HP3 ICGE -0.100
ATOM HP4 ICGE -0.100
BOND C2 HP3
BOND C2 HP4
PRES HPC3 0.00
ATOM C3 ICG1 0.200
ATOM HP5 ICGE -0.100
ATOM HP6 ICGE -0.100
BOND C3 HP5
BOND C3 HP6
PRES HPC4 0.00
ATOM C4 ICG1 0.200
ATOM HP7 ICGE -0.100
ATOM HP8 ICGE -0.100
BOND C4 HP7
BOND C4 HP8
PRES HPC5 0.00
ATOM C5 ICG1 0.200
ATOM HP9 ICGE -0.100
ATOM HP10 ICGE -0.100
BOND C5 HP9
BOND C5 HP10
PRES HPC6 0.00
ATOM C6 ICG1 0.200
ATOM HP11 ICGE -0.100
ATOM HP12 ICGE -0.100
BOND C6 HP11
BOND C6 HP12
PRES HPC7 0.00
ATOM C7 ICG1 0.200
ATOM HP13 ICGE -0.100
ATOM HP14 ICGE -0.100
BOND C7 HP13
BOND C7 HP14
PRES HPC8 0.00
ATOM C8 ICG1 0.200
ATOM HP15 ICGE -0.100
ATOM HP16 ICGE -0.100
BOND C8 HP15
BOND C8 HP16
PRES HPC9 0.00
ATOM C9 ICG1 0.200
ATOM HP17 ICGE -0.100
ATOM HP18 ICGE -0.100
BOND C9 HP17
BOND C9 HP18
PRES HPC10 0.00
ATOM C10 ICG1 0.200
ATOM HP19 ICGE -0.100
ATOM HP20 ICGE -0.100
BOND C10 HP19
BOND C10 HP20
PRES HPC11 0.00
ATOM C11 ICG1 0.200
ATOM HP21 ICGE -0.100
ATOM HP22 ICGE -0.100
BOND C11 HP21
BOND C11 HP22
PRES HPC12 0.00
ATOM C12 ICG1 0.200
ATOM HP23 ICGE -0.100
ATOM HP24 ICGE -0.100
BOND C12 HP23
BOND C12 HP24
PRES HPC13 0.00
ATOM C13 ICG1 0.200
ATOM HP25 ICGE -0.100
ATOM HP26 ICGE -0.100
BOND C13 HP25
BOND C13 HP26
PRES HPC14 0.00
ATOM C14 ICG1 0.200
ATOM HP27 ICGE -0.100
ATOM HP28 ICGE -0.100
BOND C14 HP27
BOND C14 HP28
PRES HPC15 0.00
ATOM C15 ICG1 0.200
ATOM HP29 ICGE -0.100
ATOM HP30 ICGE -0.100
BOND C15 HP29
BOND C15 HP30
PRES HPC16 0.00
ATOM C16 ICG1 0.200
ATOM HP31 ICGE -0.100
ATOM HP32 ICGE -0.100
BOND C16 HP31
BOND C16 HP32
PRES HPCE1 0.00
ATOM CE1 ICG1 0.200
ATOM HPE1 ICGE -0.100
ATOM HPE2 ICGE -0.100
BOND CE1 HPE1
BOND CE1 HPE2
PRES HPCE2 0.00
ATOM CE2 ICG1 0.200
ATOM HPE3 ICGE -0.100
ATOM HPE4 ICGE -0.100
BOND CE2 HPE3
BOND CE2 HPE4
PRES GIPC1 0.000
ATOM H1 HGR61 0.000
BOND H1 C1
PRES GIPC2 0.000
ATOM H2 HGR61 0.000
BOND H2 C2
PRES GIPC3 0.000
ATOM H3 HGR61 0.000
BOND H3 C3
PRES GIPC4 0.000
ATOM H4 HGR61 0.000
BOND H4 C4
PRES GIPC5 0.000
ATOM H5 HGR61 0.000
BOND H5 C5
PRES GIPC6 0.000
ATOM H6 HGR61 0.000
BOND H6 C6
PRES GIPC7 0.000
ATOM H7 HGR61 0.000
BOND H7 C7
PRES GIPC8 0.000
ATOM H8 HGR61 0.000
BOND H8 C8
PRES GIPC9 0.000
ATOM H9 HGR61 0.000
BOND H9 C9
PRES GIPC10 0.000
ATOM H10 HGR61 0.000
BOND H10 C10
PRES GIPC11 0.000
ATOM H11 HGR61 0.000
BOND H11 C11
PRES GIPC12 0.000
ATOM H12 HGR61 0.000
BOND H12 C12
PRES GIPC13 0.000
ATOM H13 HGR61 0.000
BOND H13 C13
PRES GIPC14 0.000
ATOM H14 HGR61 0.000
BOND H14 C14
PRES GIPC15 0.000
ATOM H15 HGR61 0.000
BOND H15 C15
PRES GIPC16 0.000
ATOM H16 HGR61 0.000
BOND H16 C16
PRES GPX1 0.000 !
BOND 1C4 2C1
BOND 1C5 2C8
PRES GPY1 0.000 !
BOND 1C8 2C1
BOND 1C6 2C3
PRES GPIX1 0.000 !
BOND 1C4 2C1
BOND 1C5 2C8
PRES GPIY1 0.000 !
BOND 1C8 2C1
BOND 1C6 2C3
PRES MOY1 0.000
BOND 1S12 2MO5
BOND 1S11 2MO5
BOND 1S16 2MO7
BOND 1S15 2MO7
PRES MOY2 0.000
BOND 1MO4 2S8
BOND 1MO4 2S7
BOND 1MO2 2S4
BOND 1MO2 2S3
PRES MOY12 0.000
BOND 1S12 2MO5
BOND 1S11 2MO5
BOND 1S16 2MO7
BOND 1S15 2MO7
PRES MOY21 0.000
BOND 1MO4 2S8
BOND 1MO4 2S7
BOND 1MO2 2S4
BOND 1MO2 2S3
PRES MOX1 0.000
BOND 1MO4 2S1
BOND 1MO4 2S2
BOND 1MO7 2S9
BOND 1MO7 2S10
PRES MOX11 0.000
BOND 1MO4 2S1
BOND 1MO4 2S2
PRES MOX12 0.000
BOND 1MO7 2S9
BOND 1MO7 2S10
PRES MOX2 0.000
BOND 1S15 2MO6
BOND 1S16 2MO6
BOND 1S7 2MO1
BOND 1S8 2MO1
PRES MOX21 0.000
BOND 1S7 2MO1
BOND 1S8 2MO1
PRES MOX22 0.000
BOND 1S15 2MO6
BOND 1S16 2MO6
PRES WX1 0.000
BOND 1S3 2W1
BOND 1S4 2W1
BOND 1W4 2S5
BOND 1W4 2S6
PRES WY1 0.000
BOND 1S7 2W4
BOND 1S8 2W4
BOND 1W3 2S5
BOND 1W3 2S6
PRES WY2 0.000
BOND 1W2 2S3
BOND 1W2 2S4
BOND 1S1 2W1
BOND 1S2 2W1
PRES WX11 0.000
BOND 1S3 2W1
BOND 1S4 2W1
PRES WX12 0.000
BOND 1W4 2S5
BOND 1W4 2S6
PRES WY21 0.000
BOND 1W2 2S3
BOND 1W2 2S4
BOND 1S1 2W1
BOND 1S2 2W1
PRES WY12 0.000
BOND 1S7 2W4
BOND 1S8 2W4
BOND 1W3 2S5
BOND 1W3 2S6
PRES COX1 0.000 ! Of LiCoO2, X-direction, 1st layer, For crystal.str
BOND 1CO7 2O1 ! Bond direction is '1' to '2'
BOND 1CO8 2O2
BOND 1O15 2CO1
BOND 1O16 2CO2
PRES COX2 0.000 ! Of LiCoO2, X-direction, 2nd layer, For crystal.str
BOND 1O29 2CO9 ! Bond direction is '1' to '2'
BOND 1O31 2CO9
BOND 1O30 2CO10
BOND 1O31 2CO10
BOND 1O32 2CO10
PRES COX3 0.000 ! Of LiCoO2, X-direction, 3rd layer, For crystal.str
BOND 1CO23 2O33 ! Bond direction is '1' to '2'
BOND 1CO23 2O34
BOND 1CO23 2O35
BOND 1CO24 2O34
BOND 1CO24 2O36
PRES COX4 0.000 ! Of LiCoO2, X-direction, diagonal, 2nd ,3rd layer, For crystal and impatch
BOND 1CO24 2O33 ! Bond direction is '1' to '2'
BOND 1O32 2CO9
PRES COX11 0.000 ! Of LiCoO2, X-direction, 1st layer, For impatch
BOND 1CO7 2O1 ! Bond direction is '1' to '2'
BOND 1CO8 2O2
BOND 1O15 2CO1
BOND 1O16 2CO2
PRES COX21 0.000 ! Of LiCoO2, X-direction, 2st layer, For impatch
BOND 1O29 2CO9 ! Bond direction is '1' to '2'
BOND 1O31 2CO9
BOND 1O31 2CO10
BOND 1O30 2CO10
BOND 1O32 2CO10
PRES COX31 0.000 ! Of LiCoO2, X-direction, 3rd layer, For impatch
BOND 1CO23 2O33 ! Bond direction is '1' to '2'
BOND 1CO23 2O34
BOND 1CO23 2O35
BOND 1CO24 2O34
BOND 1CO24 2O36
PRES COY1 0.000 ! Of LiCoO2, Y-direction, 1st layer, For cyrstal.str
BOND 1O16 2CO7 ! Bond direction is '1' to '2'
BOND 1O14 2CO7
BOND 1CO6 2O9
BOND 1CO6 2O11
BOND 1CO2 2O1
BOND 1CO2 2O3
BOND 1O6 2CO3
BOND 1O8 2CO3
PRES COY2 0.000 ! Of LiCoO2, Y-direction, 2nd layer, For cyrstal.str
BOND 1CO16 2O27 ! Bond direction is '1' to '2'
BOND 1CO16 2O29
BOND 1O18 2CO9
BOND 1O24 2CO13
BOND 1O26 2CO13
BOND 1CO12 2O19
BOND 1CO12 2O21
PRES COY3 0.000 ! Of LiCoO2, Y-direction, 3rd layer, For cyrstal.str
BOND 1CO24 2O47 ! Bond direction is '1' to '2'
BOND 1O46 2CO21
BOND 1O44 2CO21
BOND 1O36 2CO17
BOND 1O38 2CO17
BOND 1CO20 2O39
BOND 1CO20 2O41
PRES COY11 0.000 ! Of LiCoO2, Y-direction, 1st layer, For impatch
BOND 1O14 2CO7 ! Bond direction is '1' to '2'
BOND 1O16 2CO7
BOND 1CO2 2O1
BOND 1CO2 2O3
BOND 1CO6 2O9
BOND 1CO6 2O11
BOND 1O6 2CO3
BOND 1O8 2CO3
PRES COY21 0.000 ! Of LiCoO2, Y-direction, 2nd layer, For impatch
BOND 1CO16 2O27 ! Bond direction is '1' to '2'
BOND 1CO16 2O29
BOND 1O24 2CO13
BOND 1O26 2CO13
BOND 1CO12 2O19
BOND 1CO12 2O21
BOND 1O18 2CO9
BOND 1O26 2CO13
PRES COY31 0.000 ! Of LiCoO2, Y-direction, 3rd layer, For impatch
BOND 1CO24 2O47 ! Bond direction is '1' to '2'
BOND 1O44 2CO21
BOND 1O46 2CO21
BOND 1CO20 2O39
BOND 1CO20 2O41
BOND 1O36 2CO17
BOND 1O38 2CO17
PRES FKIMP 0.000
END
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