# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Sat Mar 19 10:22:20 2022
#   Inital geometry file: a 308 line input string
#   Ligand name: (4S,7R,17Z)-4-hydroxy-N,N,N,7-tetramethyl-7-[(8E)-octadec-8-enoyloxy]-10-oxo-3,5,9-trioxa-4-phosphaheptacos-17-en-1-aminium 4-oxide
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CCCCCCCCC\C=C/CCCCCCC(=O)OC[C@](C)(CO[P@](O)(=O)OCC[N+](C)(C)C)OC(=O)CCCCCC/C=C/CCCCCCCCC
#
data_comp_list
loop_
_chem_comp.id
_chem_comp.three_letter_code
_chem_comp.name
_chem_comp.group
_chem_comp.number_atoms_all
_chem_comp.number_atoms_nh
_chem_comp.desc_level
_chem_comp.initial_date
_chem_comp.modified_date
_chem_comp.source
 OPC  OPC  '(4S,7R,17Z)-4-hydroxy-N,N,N,7-tetramethyl-7-[(8E)-octadec-8-enoyloxy]-10-oxo-3,5,9-trioxa-4-phosphaheptacos-17-en-1-aminium 4-oxide'  ligand  141  55  .  2022-03-23  2022-03-23
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as OK
;

data_comp_OPC
loop_
_chem_comp_atom.comp_id
_chem_comp_atom.atom_id
_chem_comp_atom.type_symbol
_chem_comp_atom.type_energy
_chem_comp_atom.charge
_chem_comp_atom.partial_charge
_chem_comp_atom.x
_chem_comp_atom.y
_chem_comp_atom.z
 OPC  CBF   C  CH3    0  -0.662  -17.9614   8.5611   1.3490
 OPC  CBE   C  CH2    0  -0.419  -16.7329   7.7489   0.9634
 OPC  CBD   C  CH2    0  -0.406  -16.8910   6.2613   1.2530
 OPC  CBC   C  CH2    0  -0.411  -15.6716   5.4376   0.8595
 OPC  CBB   C  CH2    0  -0.412  -15.8314   3.9484   1.1391
 OPC  CBA   C  CH2    0  -0.412  -14.6244   3.1255   0.7072
 OPC  CAZ   C  CH2    0  -0.414  -14.7787   1.6336   0.9755
 OPC  CAY   C  CH2    0  -0.415  -13.5957   0.8164   0.4724
 OPC  CAX   C  CH2    0  -0.479  -13.7409  -0.6835   0.7333
 OPC  CAW   C  C1     0  -0.211  -12.6326  -1.4719   0.1110
 OPC  CAV   C  C1     0  -0.213  -11.7582  -2.2328   0.7634
 OPC  CAU   C  CH2    0  -0.480  -10.6310  -2.9783   0.1214
 OPC  CAT   C  CH2    0  -0.414   -9.2604  -2.4979   0.5992
 OPC  CAS   C  CH2    0  -0.415   -8.1088  -3.2462  -0.0593
 OPC  CAR   C  CH2    0  -0.416   -6.7421  -2.7736   0.4178
 OPC  CAQ   C  CH2    0  -0.419   -5.5888  -3.5154  -0.2462
 OPC  CAP   C  CH2    0  -0.576   -4.2435  -3.0229   0.2609
 OPC  CAO   C  C      0   0.612   -3.0611  -3.7460  -0.3279
 OPC  OAD   O  O      0  -0.449   -3.1224  -4.5730  -1.2013
 OPC  OAN   O  O2     0  -0.487   -1.9361  -3.3451   0.2565
 OPC  CAM   C  CT     0   0.135   -0.6273  -3.8275  -0.1038
 OPC  CAL   C  CH2    0  -0.163   -0.3221  -3.6221  -1.5867
 OPC  OAK   O  O2     0  -0.614   -0.7491  -2.3375  -1.9851
 OPC  PAJ   P  P      0   1.365    0.0645  -1.4381  -3.0780
 OPC  OBH   O  OP    -1  -0.772   -0.9038  -0.9487  -4.1051
 OPC  OAB   O  O      0  -0.781    1.3425  -2.1152  -3.4787
 OPC  OAI   O  O2     0  -0.611    0.4254  -0.1921  -2.0515
 OPC  CAH   C  CH2    0  -0.189    0.9712   0.9708  -2.6301
 OPC  CAG   C  CH2    0  -0.345    2.1094   1.5328  -1.8107
 OPC  NAF   N  NT     1  -0.378    3.3944   0.7423  -1.7822
 OPC  CAE   C  CH3    0  -0.567    3.8528   0.4031  -3.1584
 OPC  CBG   C  CH3    0  -0.551    4.4214   1.6002  -1.1245
 OPC  CAA   C  CH3    0  -0.561    3.2590  -0.5123  -0.9892
 OPC  CAC   C  CH3    0  -0.684   -0.4539  -5.2905   0.2768
 OPC  CBI   C  CH2    0  -0.195    0.2444  -2.9234   0.7746
 OPC  OBJ   O  O2     0  -0.463    1.6000  -3.3108   0.5798
 OPC  CBK   C  C      0   0.606    2.5238  -2.8012   1.3892
 OPC  OCC   O  O      0  -0.445    2.2697  -2.0167   2.2679
 OPC  CBL   C  CH2    0  -0.595    3.8945  -3.3222   1.0569
 OPC  CBM   C  CH2    0  -0.423    5.0183  -2.5356   1.7135
 OPC  CBN   C  CH2    0  -0.419    6.3888  -3.0082   1.2466
 OPC  CBO   C  CH2    0  -0.414    7.5326  -2.2557   1.9129
 OPC  CBP   C  CH2    0  -0.412    8.9028  -2.6962   1.4146
 OPC  CBQ   C  CH2    0  -0.492   10.0519  -1.9431   2.0872
 OPC  CBR   C  C1     0  -0.218   11.3902  -2.4040   1.5980
 OPC  CBS   C  C1     0  -0.209   12.2291  -1.7421   0.8015
 OPC  CBT   C  CH2    0  -0.488   12.0548  -0.3638   0.2439
 OPC  CBU   C  CH2    0  -0.412   13.1438   0.5981   0.7222
 OPC  CBV   C  CH2    0  -0.413   12.9565   2.0160   0.1979
 OPC  CBW   C  CH2    0  -0.412   14.0653   2.9663   0.6333
 OPC  CBX   C  CH2    0  -0.411   13.8325   4.4071   0.1963
 OPC  CBY   C  CH2    0  -0.411   14.9644   5.3467   0.5940
 OPC  CBZ   C  CH2    0  -0.406   14.7088   6.7974   0.2060
 OPC  CCA   C  CH2    0  -0.419   15.8532   7.7330   0.5766
 OPC  CCB   C  CH3    0  -0.662   15.5765   9.1830   0.2044
 OPC  HBF1  H  HCH3   0   0.215  -18.8470   8.2133   0.8133
 OPC  HBF2  H  HCH3   0   0.215  -18.1707   8.4763   2.4172
 OPC  HBF3  H  HCH3   0   0.225  -17.8323   9.6198   1.1209
 OPC  HBE1  H  HCH2   0   0.210  -15.8576   8.1306   1.4985
 OPC  HBE2  H  HCH2   0   0.209  -16.5198   7.8877  -0.1011
 OPC  HBD1  H  HCH2   0   0.205  -17.7717   5.8814   0.7226
 OPC  HBD2  H  HCH2   0   0.206  -17.0988   6.1205   2.3197
 OPC  HBC1  H  HCH2   0   0.206  -14.7908   5.8152   1.3912
 OPC  HBC2  H  HCH2   0   0.206  -15.4644   5.5834  -0.2068
 OPC  HBB1  H  HCH2   0   0.206  -16.7243   3.5768   0.6238
 OPC  HBB2  H  HCH2   0   0.207  -16.0157   3.7969   2.2085
 OPC  HBA1  H  HCH2   0   0.208  -13.7287   3.4962   1.2181
 OPC  HBA2  H  HCH2   0   0.206  -14.4459   3.2812  -0.3628
 OPC  HAZ1  H  HCH2   0   0.208  -15.6953   1.2717   0.4963
 OPC  HAZ2  H  HCH2   0   0.209  -14.9128   1.4671   2.0500
 OPC  HAY1  H  HCH2   0   0.215  -12.6730   1.1751   0.9398
 OPC  HAY2  H  HCH2   0   0.212  -13.4752   0.9836  -0.6036
 OPC  HAX1  H  HCH2   0   0.223  -14.6999  -1.0179   0.3210
 OPC  HAX2  H  HCH2   0   0.226  -13.7817  -0.8723   1.8101
 OPC  HAW   H  H      0   0.224  -12.5418  -1.3853  -0.9712
 OPC  HAV   H  H      0   0.225  -11.8386  -2.3180   1.8461
 OPC  HAU1  H  HCH2   0   0.225  -10.6945  -2.8781  -0.9665
 OPC  HAU2  H  HCH2   0   0.224  -10.7224  -4.0482   0.3401
 OPC  HAT1  H  HCH2   0   0.213   -9.1936  -2.6090   1.6869
 OPC  HAT2  H  HCH2   0   0.215   -9.1645  -1.4264   0.3962
 OPC  HAS1  H  HCH2   0   0.211   -8.1755  -3.1285  -1.1465
 OPC  HAS2  H  HCH2   0   0.211   -8.2117  -4.3192   0.1361
 OPC  HAR1  H  HCH2   0   0.213   -6.6750  -2.8959   1.5045
 OPC  HAR2  H  HCH2   0   0.213   -6.6429  -1.6992   0.2283
 OPC  HAQ1  H  HCH2   0   0.225   -5.6497  -3.3880  -1.3302
 OPC  HAQ2  H  HCH2   0   0.224   -5.6886  -4.5873  -0.0539
 OPC  HAP1  H  HCH2   0   0.270   -4.1904  -3.1100   1.3504
 OPC  HAP2  H  HCH2   0   0.275   -4.1236  -1.9551   0.0490
 OPC  HAL1  H  HCH2   0   0.244    0.7518  -3.7582  -1.7340
 OPC  HAL2  H  HCH2   0   0.241   -0.8242  -4.3847  -2.1843
 OPC  HAH1  H  HCH2   0   0.236    1.2919   0.8246  -3.6662
 OPC  HAH2  H  HCH2   0   0.263    0.2187   1.7647  -2.6588
 OPC  HAG1  H  HCH2   0   0.305    2.3638   2.5085  -2.2263
 OPC  HAG2  H  HCH2   0   0.306    1.8095   1.6788  -0.7728
 OPC  HAE1  H  HCH3   0   0.295    3.8614   1.3044  -3.7657
 OPC  HAE2  H  HCH3   0   0.298    4.8577  -0.0060  -3.0961
 OPC  HAE3  H  HCH3   0   0.295    3.1886  -0.3408  -3.5895
 OPC  HBG1  H  HCH3   0   0.297    4.0741   1.8739  -0.1317
 OPC  HBG2  H  HCH3   0   0.292    5.3524   1.0450  -1.0484
 OPC  HBG3  H  HCH3   0   0.298    4.5799   2.4953  -1.7190
 OPC  HAA1  H  HCH3   0   0.309    2.6177  -1.2152  -1.5082
 OPC  HAA2  H  HCH3   0   0.277    4.2508  -0.9441  -0.8753
 OPC  HAA3  H  HCH3   0   0.281    2.8526  -0.2660  -0.0120
 OPC  HAC1  H  HCH3   0   0.248   -0.6531  -5.4391   1.3386
 OPC  HAC2  H  HCH3   0   0.256   -1.1190  -5.9355  -0.2930
 OPC  HAC3  H  HCH3   0   0.250    0.5669  -5.6171   0.0802
 OPC  HBI1  H  HCH2   0   0.258   -0.0427  -3.0437   1.8218
 OPC  HBI2  H  HCH2   0   0.259    0.1109  -1.8740   0.4975
 OPC  HBL1  H  HCH2   0   0.267    4.0128  -3.3427  -0.0304
 OPC  HBL2  H  HCH2   0   0.293    3.9360  -4.3723   1.3669
 OPC  HBM1  H  HCH2   0   0.236    4.9476  -2.6259   2.8001
 OPC  HBM2  H  HCH2   0   0.216    4.9110  -1.4699   1.4890
 OPC  HBN1  H  HCH2   0   0.215    6.4616  -2.8912   0.1595
 OPC  HBN2  H  HCH2   0   0.217    6.4941  -4.0804   1.4434
 OPC  HBO1  H  HCH2   0   0.213    7.4751  -2.3936   2.9980
 OPC  HBO2  H  HCH2   0   0.211    7.4135  -1.1809   1.7371
 OPC  HBP1  H  HCH2   0   0.216    8.9633  -2.5452   0.3321
 OPC  HBP2  H  HCH2   0   0.215    9.0233  -3.7720   1.5796
 OPC  HBQ1  H  HCH2   0   0.228    9.9903  -2.1001   3.1693
 OPC  HBQ2  H  HCH2   0   0.228    9.9226  -0.8704   1.9262
 OPC  HBR   H  H      0   0.227   11.6778  -3.4036   1.9130
 OPC  HBS   H  H      0   0.226   13.1582  -2.2358   0.5262
 OPC  HBT1  H  HCH2   0   0.227   11.0724   0.0403   0.4986
 OPC  HBT2  H  HCH2   0   0.228   12.0893  -0.4131  -0.8503
 OPC  HBU1  H  HCH2   0   0.212   14.1238   0.2175   0.4139
 OPC  HBU2  H  HCH2   0   0.214   13.1552   0.6141   1.8166
 OPC  HBV1  H  HCH2   0   0.208   11.9903   2.4016   0.5422
 OPC  HBV2  H  HCH2   0   0.209   12.9024   1.9989  -0.8961
 OPC  HBW1  H  HCH2   0   0.207   15.0214   2.6126   0.2317
 OPC  HBW2  H  HCH2   0   0.206   14.1657   2.9320   1.7239
 OPC  HBX1  H  HCH2   0   0.206   12.8923   4.7679   0.6281
 OPC  HBX2  H  HCH2   0   0.206   13.6983   4.4429  -0.8906
 OPC  HBY1  H  HCH2   0   0.206   15.8966   5.0046   0.1307
 OPC  HBY2  H  HCH2   0   0.206   15.1253   5.2843   1.6761
 OPC  HBZ1  H  HCH2   0   0.205   13.7877   7.1450   0.6874
 OPC  HBZ2  H  HCH2   0   0.205   14.5265   6.8599  -0.8728
 OPC  HCA1  H  HCH2   0   0.210   16.7698   7.3945   0.0834
 OPC  HCA2  H  HCH2   0   0.210   16.0454   7.6614   1.6518
 OPC  HCB1  H  HCH3   0   0.225   16.4112   9.8328   0.4700
 OPC  HCB2  H  HCH3   0   0.215   15.4027   9.2892  -0.8682
 OPC  HCB3  H  HCH3   0   0.216   14.6900   9.5583   0.7192

loop_
_chem_comp_bond.comp_id
_chem_comp_bond.atom_id_1
_chem_comp_bond.atom_id_2
_chem_comp_bond.type
_chem_comp_bond.value_dist
_chem_comp_bond.value_dist_esd
_chem_comp_bond.value_dist_neutron
 OPC  CBF  CBE   single  1.522  0.020  1.522
 OPC  CBF  HBF1  single  0.970  0.020  1.090
 OPC  CBF  HBF2  single  0.970  0.020  1.090
 OPC  CBF  HBF3  single  0.970  0.020  1.090
 OPC  CBE  CBD   single  1.524  0.020  1.524
 OPC  CBE  HBE1  single  0.970  0.020  1.090
 OPC  CBE  HBE2  single  0.970  0.020  1.090
 OPC  CBD  CBC   single  1.523  0.020  1.523
 OPC  CBD  HBD1  single  0.970  0.020  1.090
 OPC  CBD  HBD2  single  0.970  0.020  1.090
 OPC  CBC  CBB   single  1.524  0.020  1.524
 OPC  CBC  HBC1  single  0.970  0.020  1.090
 OPC  CBC  HBC2  single  0.970  0.020  1.090
 OPC  CBB  CBA   single  1.523  0.020  1.523
 OPC  CBB  HBB1  single  0.970  0.020  1.090
 OPC  CBB  HBB2  single  0.970  0.020  1.090
 OPC  CBA  CAZ   single  1.524  0.020  1.524
 OPC  CBA  HBA1  single  0.970  0.020  1.090
 OPC  CBA  HBA2  single  0.970  0.020  1.090
 OPC  CAZ  CAY   single  1.523  0.020  1.523
 OPC  CAZ  HAZ1  single  0.970  0.020  1.090
 OPC  CAZ  HAZ2  single  0.970  0.020  1.090
 OPC  CAY  CAX   single  1.529  0.020  1.529
 OPC  CAY  HAY1  single  0.970  0.020  1.090
 OPC  CAY  HAY2  single  0.970  0.020  1.090
 OPC  CAX  CAW   single  1.496  0.020  1.496
 OPC  CAX  HAX1  single  0.970  0.020  1.090
 OPC  CAX  HAX2  single  0.970  0.020  1.090
 OPC  CAW  CAV   double  1.330  0.020  1.330
 OPC  CAW  HAW   single  0.930  0.020  1.080
 OPC  CAV  CAU   single  1.496  0.020  1.496
 OPC  CAV  HAV   single  0.930  0.020  1.080
 OPC  CAU  CAT   single  1.529  0.020  1.529
 OPC  CAU  HAU1  single  0.970  0.020  1.090
 OPC  CAU  HAU2  single  0.970  0.020  1.090
 OPC  CAT  CAS   single  1.523  0.020  1.523
 OPC  CAT  HAT1  single  0.970  0.020  1.090
 OPC  CAT  HAT2  single  0.970  0.020  1.090
 OPC  CAS  CAR   single  1.523  0.020  1.523
 OPC  CAS  HAS1  single  0.970  0.020  1.090
 OPC  CAS  HAS2  single  0.970  0.020  1.090
 OPC  CAR  CAQ   single  1.524  0.020  1.524
 OPC  CAR  HAR1  single  0.970  0.020  1.090
 OPC  CAR  HAR2  single  0.970  0.020  1.090
 OPC  CAQ  CAP   single  1.520  0.020  1.520
 OPC  CAQ  HAQ1  single  0.970  0.020  1.090
 OPC  CAQ  HAQ2  single  0.970  0.020  1.090
 OPC  CAP  CAO   single  1.506  0.020  1.506
 OPC  CAP  HAP1  single  0.970  0.020  1.090
 OPC  CAP  HAP2  single  0.970  0.020  1.090
 OPC  CAO  OAD   double  1.204  0.020  1.204
 OPC  CAO  OAN   single  1.330  0.020  1.330
 OPC  OAN  CAM   single  1.441  0.020  1.441
 OPC  CAM  CAL   single  1.528  0.020  1.528
 OPC  CAM  CAC   single  1.522  0.020  1.522
 OPC  CAM  CBI   single  1.533  0.020  1.533
 OPC  CAL  OAK   single  1.411  0.020  1.411
 OPC  CAL  HAL1  single  0.970  0.020  1.090
 OPC  CAL  HAL2  single  0.970  0.020  1.090
 OPC  OAK  PAJ   single  1.633  0.020  1.633
 OPC  PAJ  OBH   deloc   1.494  0.020  1.494
 OPC  PAJ  OAB   deloc   1.501  0.020  1.501
 OPC  PAJ  OAI   single  1.654  0.020  1.654
 OPC  OAI  CAH   single  1.409  0.020  1.409
 OPC  CAH  CAG   single  1.511  0.020  1.511
 OPC  CAH  HAH1  single  0.970  0.020  1.090
 OPC  CAH  HAH2  single  0.970  0.020  1.090
 OPC  CAG  NAF   single  1.509  0.020  1.509
 OPC  CAG  HAG1  single  0.970  0.020  1.090
 OPC  CAG  HAG2  single  0.970  0.020  1.090
 OPC  NAF  CAE   single  1.490  0.020  1.490
 OPC  NAF  CBG   single  1.491  0.020  1.491
 OPC  NAF  CAA   single  1.490  0.020  1.490
 OPC  CAE  HAE1  single  0.970  0.020  1.090
 OPC  CAE  HAE2  single  0.970  0.020  1.090
 OPC  CAE  HAE3  single  0.970  0.020  1.090
 OPC  CBG  HBG1  single  0.970  0.020  1.090
 OPC  CBG  HBG2  single  0.970  0.020  1.090
 OPC  CBG  HBG3  single  0.970  0.020  1.090
 OPC  CAA  HAA1  single  0.970  0.020  1.090
 OPC  CAA  HAA2  single  0.970  0.020  1.090
 OPC  CAA  HAA3  single  0.970  0.020  1.090
 OPC  CAC  HAC1  single  0.970  0.020  1.090
 OPC  CAC  HAC2  single  0.970  0.020  1.090
 OPC  CAC  HAC3  single  0.970  0.020  1.090
 OPC  CBI  OBJ   single  1.423  0.020  1.423
 OPC  CBI  HBI1  single  0.970  0.020  1.090
 OPC  CBI  HBI2  single  0.970  0.020  1.090
 OPC  OBJ  CBK   single  1.330  0.020  1.330
 OPC  CBK  OCC   double  1.205  0.020  1.205
 OPC  CBK  CBL   single  1.504  0.020  1.504
 OPC  CBL  CBM   single  1.521  0.020  1.521
 OPC  CBL  HBL1  single  0.970  0.020  1.090
 OPC  CBL  HBL2  single  0.970  0.020  1.090
 OPC  CBM  CBN   single  1.523  0.020  1.523
 OPC  CBM  HBM1  single  0.970  0.020  1.090
 OPC  CBM  HBM2  single  0.970  0.020  1.090
 OPC  CBN  CBO   single  1.523  0.020  1.523
 OPC  CBN  HBN1  single  0.970  0.020  1.090
 OPC  CBN  HBN2  single  0.970  0.020  1.090
 OPC  CBO  CBP   single  1.523  0.020  1.523
 OPC  CBO  HBO1  single  0.970  0.020  1.090
 OPC  CBO  HBO2  single  0.970  0.020  1.090
 OPC  CBP  CBQ   single  1.530  0.020  1.530
 OPC  CBP  HBP1  single  0.970  0.020  1.090
 OPC  CBP  HBP2  single  0.970  0.020  1.090
 OPC  CBQ  CBR   single  1.498  0.020  1.498
 OPC  CBQ  HBQ1  single  0.970  0.020  1.090
 OPC  CBQ  HBQ2  single  0.970  0.020  1.090
 OPC  CBR  CBS   double  1.333  0.020  1.333
 OPC  CBR  HBR   single  0.930  0.020  1.080
 OPC  CBS  CBT   single  1.497  0.020  1.497
 OPC  CBS  HBS   single  0.930  0.020  1.080
 OPC  CBT  CBU   single  1.530  0.020  1.530
 OPC  CBT  HBT1  single  0.970  0.020  1.090
 OPC  CBT  HBT2  single  0.970  0.020  1.090
 OPC  CBU  CBV   single  1.523  0.020  1.523
 OPC  CBU  HBU1  single  0.970  0.020  1.090
 OPC  CBU  HBU2  single  0.970  0.020  1.090
 OPC  CBV  CBW   single  1.524  0.020  1.524
 OPC  CBV  HBV1  single  0.970  0.020  1.090
 OPC  CBV  HBV2  single  0.970  0.020  1.090
 OPC  CBW  CBX   single  1.524  0.020  1.524
 OPC  CBW  HBW1  single  0.970  0.020  1.090
 OPC  CBW  HBW2  single  0.970  0.020  1.090
 OPC  CBX  CBY   single  1.524  0.020  1.524
 OPC  CBX  HBX1  single  0.970  0.020  1.090
 OPC  CBX  HBX2  single  0.970  0.020  1.090
 OPC  CBY  CBZ   single  1.523  0.020  1.523
 OPC  CBY  HBY1  single  0.970  0.020  1.090
 OPC  CBY  HBY2  single  0.970  0.020  1.090
 OPC  CBZ  CCA   single  1.524  0.020  1.524
 OPC  CBZ  HBZ1  single  0.970  0.020  1.090
 OPC  CBZ  HBZ2  single  0.970  0.020  1.090
 OPC  CCA  CCB   single  1.522  0.020  1.522
 OPC  CCA  HCA1  single  0.970  0.020  1.090
 OPC  CCA  HCA2  single  0.970  0.020  1.090
 OPC  CCB  HCB1  single  0.970  0.020  1.090
 OPC  CCB  HCB2  single  0.970  0.020  1.090
 OPC  CCB  HCB3  single  0.970  0.020  1.090

loop_
_chem_comp_angle.comp_id
_chem_comp_angle.atom_id_1
_chem_comp_angle.atom_id_2
_chem_comp_angle.atom_id_3
_chem_comp_angle.value_angle
_chem_comp_angle.value_angle_esd
 OPC  HBF3  CBF  HBF2  107.61  3.000
 OPC  HBF3  CBF  HBF1  107.62  3.000
 OPC  HBF2  CBF  HBF1  107.45  3.000
 OPC  HBF3  CBF  CBE   111.67  3.000
 OPC  HBF2  CBF  CBE   111.16  3.000
 OPC  HBF1  CBF  CBE   111.12  3.000
 OPC  HBE2  CBE  HBE1  105.99  3.000
 OPC  HBE2  CBE  CBD   109.20  3.000
 OPC  HBE1  CBE  CBD   109.30  3.000
 OPC  HBE2  CBE  CBF   109.62  3.000
 OPC  HBE1  CBE  CBF   109.61  3.000
 OPC  CBD   CBE  CBF   112.89  3.000
 OPC  HBD2  CBD  HBD1  105.91  3.000
 OPC  HBD2  CBD  CBC   109.50  3.000
 OPC  HBD1  CBD  CBC   109.32  3.000
 OPC  HBD2  CBD  CBE   109.27  3.000
 OPC  HBD1  CBD  CBE   109.25  3.000
 OPC  CBC   CBD  CBE   113.32  3.000
 OPC  HBC2  CBC  HBC1  105.92  3.000
 OPC  HBC2  CBC  CBB   109.17  3.000
 OPC  HBC1  CBC  CBB   109.39  3.000
 OPC  HBC2  CBC  CBD   109.32  3.000
 OPC  HBC1  CBC  CBD   109.37  3.000
 OPC  CBB   CBC  CBD   113.40  3.000
 OPC  HBB2  CBB  HBB1  105.96  3.000
 OPC  HBB2  CBB  CBA   109.59  3.000
 OPC  HBB1  CBB  CBA   109.21  3.000
 OPC  HBB2  CBB  CBC   109.39  3.000
 OPC  HBB1  CBB  CBC   109.30  3.000
 OPC  CBA   CBB  CBC   113.13  3.000
 OPC  HBA2  CBA  HBA1  105.91  3.000
 OPC  HBA2  CBA  CAZ   109.12  3.000
 OPC  HBA1  CBA  CAZ   109.39  3.000
 OPC  HBA2  CBA  CBB   109.22  3.000
 OPC  HBA1  CBA  CBB   109.43  3.000
 OPC  CAZ   CBA  CBB   113.50  3.000
 OPC  HAZ2  CAZ  HAZ1  106.04  3.000
 OPC  HAZ2  CAZ  CAY   109.72  3.000
 OPC  HAZ1  CAZ  CAY   109.15  3.000
 OPC  HAZ2  CAZ  CBA   109.51  3.000
 OPC  HAZ1  CAZ  CBA   109.34  3.000
 OPC  CAY   CAZ  CBA   112.86  3.000
 OPC  HAY2  CAY  HAY1  106.05  3.000
 OPC  HAY2  CAY  CAX   109.13  3.000
 OPC  HAY1  CAY  CAX   109.18  3.000
 OPC  HAY2  CAY  CAZ   109.14  3.000
 OPC  HAY1  CAY  CAZ   109.75  3.000
 OPC  CAX   CAY  CAZ   113.33  3.000
 OPC  HAX2  CAX  HAX1  106.56  3.000
 OPC  HAX2  CAX  CAW   110.26  3.000
 OPC  HAX1  CAX  CAW   109.33  3.000
 OPC  HAX2  CAX  CAY   109.92  3.000
 OPC  HAX1  CAX  CAY   108.54  3.000
 OPC  CAW   CAX  CAY   112.06  3.000
 OPC  HAW   CAW  CAV   118.55  3.000
 OPC  HAW   CAW  CAX   115.67  3.000
 OPC  CAV   CAW  CAX   125.77  3.000
 OPC  HAV   CAV  CAU   116.31  3.000
 OPC  HAV   CAV  CAW   118.94  3.000
 OPC  CAU   CAV  CAW   124.74  3.000
 OPC  HAU2  CAU  HAU1  106.44  3.000
 OPC  HAU2  CAU  CAT   108.62  3.000
 OPC  HAU1  CAU  CAT   109.51  3.000
 OPC  HAU2  CAU  CAV   109.75  3.000
 OPC  HAU1  CAU  CAV   109.71  3.000
 OPC  CAT   CAU  CAV   112.62  3.000
 OPC  HAT2  CAT  HAT1  106.15  3.000
 OPC  HAT2  CAT  CAS   109.54  3.000
 OPC  HAT1  CAT  CAS   109.47  3.000
 OPC  HAT2  CAT  CAU   109.15  3.000
 OPC  HAT1  CAT  CAU   109.46  3.000
 OPC  CAS   CAT  CAU   112.85  3.000
 OPC  HAS2  CAS  HAS1  106.05  3.000
 OPC  HAS2  CAS  CAR   109.41  3.000
 OPC  HAS1  CAS  CAR   109.41  3.000
 OPC  HAS2  CAS  CAT   109.46  3.000
 OPC  HAS1  CAS  CAT   109.29  3.000
 OPC  CAR   CAS  CAT   113.00  3.000
 OPC  HAR2  CAR  HAR1  106.00  3.000
 OPC  HAR2  CAR  CAQ   109.49  3.000
 OPC  HAR1  CAR  CAQ   109.36  3.000
 OPC  HAR2  CAR  CAS   109.36  3.000
 OPC  HAR1  CAR  CAS   109.33  3.000
 OPC  CAQ   CAR  CAS   113.06  3.000
 OPC  HAQ2  CAQ  HAQ1  106.47  3.000
 OPC  HAQ2  CAQ  CAP   109.87  3.000
 OPC  HAQ1  CAQ  CAP   110.02  3.000
 OPC  HAQ2  CAQ  CAR   109.36  3.000
 OPC  HAQ1  CAQ  CAR   109.46  3.000
 OPC  CAP   CAQ  CAR   111.52  3.000
 OPC  HAP2  CAP  HAP1  105.36  3.000
 OPC  HAP2  CAP  CAO   107.85  3.000
 OPC  HAP1  CAP  CAO   108.24  3.000
 OPC  HAP2  CAP  CAQ   110.39  3.000
 OPC  HAP1  CAP  CAQ   110.45  3.000
 OPC  CAO   CAP  CAQ   114.14  3.000
 OPC  OAN   CAO  OAD   124.67  3.000
 OPC  OAN   CAO  CAP   110.35  3.000
 OPC  OAD   CAO  CAP   124.98  3.000
 OPC  CAM   OAN  CAO   123.90  3.000
 OPC  CBI   CAM  CAC   111.04  3.000
 OPC  CBI   CAM  CAL   111.30  3.000
 OPC  CAC   CAM  CAL   110.44  3.000
 OPC  CBI   CAM  OAN   100.13  3.000
 OPC  CAC   CAM  OAN   111.28  3.000
 OPC  CAL   CAM  OAN   112.28  3.000
 OPC  HAL2  CAL  HAL1  106.95  3.000
 OPC  HAL2  CAL  OAK   110.02  3.000
 OPC  HAL1  CAL  OAK   111.89  3.000
 OPC  HAL2  CAL  CAM   110.22  3.000
 OPC  HAL1  CAL  CAM   108.09  3.000
 OPC  OAK   CAL  CAM   109.63  3.000
 OPC  PAJ   OAK  CAL   122.67  3.000
 OPC  OAI   PAJ  OAB   108.64  3.000
 OPC  OAI   PAJ  OBH   108.74  3.000
 OPC  OAB   PAJ  OBH   121.07  3.000
 OPC  OAI   PAJ  OAK    96.22  3.000
 OPC  OAB   PAJ  OAK   110.76  3.000
 OPC  OBH   PAJ  OAK   108.52  3.000
 OPC  CAH   OAI  PAJ   116.83  3.000
 OPC  HAH2  CAH  HAH1  105.88  3.000
 OPC  HAH2  CAH  CAG   105.21  3.000
 OPC  HAH1  CAH  CAG   110.02  3.000
 OPC  HAH2  CAH  OAI   110.07  3.000
 OPC  HAH1  CAH  OAI   113.09  3.000
 OPC  CAG   CAH  OAI   112.09  3.000
 OPC  HAG2  CAG  HAG1  107.89  3.000
 OPC  HAG2  CAG  NAF   106.65  3.000
 OPC  HAG1  CAG  NAF   106.10  3.000
 OPC  HAG2  CAG  CAH   111.03  3.000
 OPC  HAG1  CAG  CAH   107.57  3.000
 OPC  NAF   CAG  CAH   117.19  3.000
 OPC  CAA   NAF  CBG   108.19  3.000
 OPC  CAA   NAF  CAE   109.14  3.000
 OPC  CBG   NAF  CAE   109.06  3.000
 OPC  CAA   NAF  CAG   111.95  3.000
 OPC  CBG   NAF  CAG   107.07  3.000
 OPC  CAE   NAF  CAG   111.34  3.000
 OPC  HAE3  CAE  HAE2  109.28  3.000
 OPC  HAE3  CAE  HAE1  110.55  3.000
 OPC  HAE2  CAE  HAE1  109.69  3.000
 OPC  HAE3  CAE  NAF   109.53  3.000
 OPC  HAE2  CAE  NAF   108.50  3.000
 OPC  HAE1  CAE  NAF   109.25  3.000
 OPC  HBG3  CBG  HBG2  109.54  3.000
 OPC  HBG3  CBG  HBG1  109.81  3.000
 OPC  HBG2  CBG  HBG1  109.78  3.000
 OPC  HBG3  CBG  NAF   109.47  3.000
 OPC  HBG2  CBG  NAF   109.09  3.000
 OPC  HBG1  CBG  NAF   109.13  3.000
 OPC  HAA3  CAA  HAA2  109.69  3.000
 OPC  HAA3  CAA  HAA1  110.87  3.000
 OPC  HAA2  CAA  HAA1  109.40  3.000
 OPC  HAA3  CAA  NAF   108.77  3.000
 OPC  HAA2  CAA  NAF   107.89  3.000
 OPC  HAA1  CAA  NAF   110.17  3.000
 OPC  HAC3  CAC  HAC2  107.50  3.000
 OPC  HAC3  CAC  HAC1  107.82  3.000
 OPC  HAC2  CAC  HAC1  108.52  3.000
 OPC  HAC3  CAC  CAM   110.48  3.000
 OPC  HAC2  CAC  CAM   111.68  3.000
 OPC  HAC1  CAC  CAM   110.72  3.000
 OPC  HBI2  CBI  HBI1  108.45  3.000
 OPC  HBI2  CBI  OBJ   110.05  3.000
 OPC  HBI1  CBI  OBJ   110.58  3.000
 OPC  HBI2  CBI  CAM   110.58  3.000
 OPC  HBI1  CBI  CAM   109.56  3.000
 OPC  OBJ   CBI  CAM   107.62  3.000
 OPC  CBK   OBJ  CBI   118.30  3.000
 OPC  CBL   CBK  OCC   125.38  3.000
 OPC  CBL   CBK  OBJ   111.47  3.000
 OPC  OCC   CBK  OBJ   123.15  3.000
 OPC  HBL2  CBL  HBL1  105.02  3.000
 OPC  HBL2  CBL  CBM   110.22  3.000
 OPC  HBL1  CBL  CBM   111.04  3.000
 OPC  HBL2  CBL  CBK   107.70  3.000
 OPC  HBL1  CBL  CBK   108.95  3.000
 OPC  CBM   CBL  CBK   113.51  3.000
 OPC  HBM2  CBM  HBM1  106.15  3.000
 OPC  HBM2  CBM  CBN   109.12  3.000
 OPC  HBM1  CBM  CBN   109.72  3.000
 OPC  HBM2  CBM  CBL   110.04  3.000
 OPC  HBM1  CBM  CBL   109.81  3.000
 OPC  CBN   CBM  CBL   111.84  3.000
 OPC  HBN2  CBN  HBN1  106.04  3.000
 OPC  HBN2  CBN  CBO   109.45  3.000
 OPC  HBN1  CBN  CBO   109.36  3.000
 OPC  HBN2  CBN  CBM   109.59  3.000
 OPC  HBN1  CBN  CBM   109.32  3.000
 OPC  CBO   CBN  CBM   112.86  3.000
 OPC  HBO2  CBO  HBO1  106.07  3.000
 OPC  HBO2  CBO  CBP   109.22  3.000
 OPC  HBO1  CBO  CBP   109.57  3.000
 OPC  HBO2  CBO  CBN   109.45  3.000
 OPC  HBO1  CBO  CBN   109.38  3.000
 OPC  CBP   CBO  CBN   112.94  3.000
 OPC  HBP2  CBP  HBP1  106.16  3.000
 OPC  HBP2  CBP  CBQ   109.56  3.000
 OPC  HBP1  CBP  CBQ   108.98  3.000
 OPC  HBP2  CBP  CBO   109.51  3.000
 OPC  HBP1  CBP  CBO   109.47  3.000
 OPC  CBQ   CBP  CBO   112.93  3.000
 OPC  HBQ2  CBQ  HBQ1  106.25  3.000
 OPC  HBQ2  CBQ  CBR   111.09  3.000
 OPC  HBQ1  CBQ  CBR   109.21  3.000
 OPC  HBQ2  CBQ  CBP   109.25  3.000
 OPC  HBQ1  CBQ  CBP   108.76  3.000
 OPC  CBR   CBQ  CBP   112.09  3.000
 OPC  HBR   CBR  CBS   117.61  3.000
 OPC  HBR   CBR  CBQ   115.14  3.000
 OPC  CBS   CBR  CBQ   127.22  3.000
 OPC  HBS   CBS  CBT   115.03  3.000
 OPC  HBS   CBS  CBR   117.62  3.000
 OPC  CBT   CBS  CBR   127.34  3.000
 OPC  HBT2  CBT  HBT1  106.13  3.000
 OPC  HBT2  CBT  CBU   108.55  3.000
 OPC  HBT1  CBT  CBU   109.55  3.000
 OPC  HBT2  CBT  CBS   109.08  3.000
 OPC  HBT1  CBT  CBS   111.00  3.000
 OPC  CBU   CBT  CBS   112.31  3.000
 OPC  HBU2  CBU  HBU1  106.09  3.000
 OPC  HBU2  CBU  CBV   109.38  3.000
 OPC  HBU1  CBU  CBV   109.66  3.000
 OPC  HBU2  CBU  CBT   109.22  3.000
 OPC  HBU1  CBU  CBT   109.29  3.000
 OPC  CBV   CBU  CBT   112.96  3.000
 OPC  HBV2  CBV  HBV1  106.01  3.000
 OPC  HBV2  CBV  CBW   109.33  3.000
 OPC  HBV1  CBV  CBW   109.41  3.000
 OPC  HBV2  CBV  CBU   109.59  3.000
 OPC  HBV1  CBV  CBU   109.14  3.000
 OPC  CBW   CBV  CBU   113.12  3.000
 OPC  HBW2  CBW  HBW1  105.95  3.000
 OPC  HBW2  CBW  CBX   109.21  3.000
 OPC  HBW1  CBW  CBX   109.48  3.000
 OPC  HBW2  CBW  CBV   109.36  3.000
 OPC  HBW1  CBW  CBV   109.21  3.000
 OPC  CBX   CBW  CBV   113.37  3.000
 OPC  HBX2  CBX  HBX1  105.96  3.000
 OPC  HBX2  CBX  CBY   109.25  3.000
 OPC  HBX1  CBX  CBY   109.36  3.000
 OPC  HBX2  CBX  CBW   109.52  3.000
 OPC  HBX1  CBX  CBW   109.24  3.000
 OPC  CBY   CBX  CBW   113.25  3.000
 OPC  HBY2  CBY  HBY1  105.95  3.000
 OPC  HBY2  CBY  CBZ   109.29  3.000
 OPC  HBY1  CBY  CBZ   109.41  3.000
 OPC  HBY2  CBY  CBX   109.37  3.000
 OPC  HBY1  CBY  CBX   109.21  3.000
 OPC  CBZ   CBY  CBX   113.34  3.000
 OPC  HBZ2  CBZ  HBZ1  105.93  3.000
 OPC  HBZ2  CBZ  CCA   109.23  3.000
 OPC  HBZ1  CBZ  CCA   109.25  3.000
 OPC  HBZ2  CBZ  CBY   109.44  3.000
 OPC  HBZ1  CBZ  CBY   109.34  3.000
 OPC  CCA   CBZ  CBY   113.38  3.000
 OPC  HCA2  CCA  HCA1  105.99  3.000
 OPC  HCA2  CCA  CCB   109.54  3.000
 OPC  HCA1  CCA  CCB   109.67  3.000
 OPC  HCA2  CCA  CBZ   109.30  3.000
 OPC  HCA1  CCA  CBZ   109.23  3.000
 OPC  CCB   CCA  CBZ   112.88  3.000
 OPC  HCB3  CCB  HCB2  107.49  3.000
 OPC  HCB3  CCB  HCB1  107.57  3.000
 OPC  HCB2  CCB  HCB1  107.65  3.000
 OPC  HCB3  CCB  CCA   111.09  3.000
 OPC  HCB2  CCB  CCA   111.21  3.000
 OPC  HCB1  CCB  CCA   111.64  3.000

loop_
_chem_comp_tor.comp_id
_chem_comp_tor.id
_chem_comp_tor.atom_id_1
_chem_comp_tor.atom_id_2
_chem_comp_tor.atom_id_3
_chem_comp_tor.atom_id_4
_chem_comp_tor.value_angle
_chem_comp_tor.value_angle_esd
_chem_comp_tor.period
 OPC  Var_01  CAU   CAV  CAW  CAX  -177.98   0.0  2
 OPC  Var_02  CBT   CBS  CBR  CBQ     2.22   0.0  2
 OPC  Var_03  CBC   CBD  CBE  CBF   179.49  30.0  3
 OPC  Var_04  CBB   CBC  CBD  CBE  -179.60  30.0  3
 OPC  Var_05  CBA   CBB  CBC  CBD   178.37  30.0  3
 OPC  Var_06  CAZ   CBA  CBB  CBC  -179.66  30.0  3
 OPC  Var_07  CAY   CAZ  CBA  CBB   177.00  30.0  3
 OPC  Var_08  CAX   CAY  CAZ  CBA  -179.87  30.0  3
 OPC  Var_09  CAW   CAX  CAY  CAZ   174.36  30.0  3
 OPC  Var_10  CAV   CAW  CAX  CAY   118.85  30.0  3
 OPC  Var_11  CAT   CAU  CAV  CAW   116.94  30.0  3
 OPC  Var_12  CAS   CAT  CAU  CAV  -179.55  30.0  3
 OPC  Var_13  CAR   CAS  CAT  CAU  -179.80  30.0  3
 OPC  Var_14  CAQ   CAR  CAS  CAT  -179.65  30.0  3
 OPC  Var_15  CAP   CAQ  CAR  CAS  -179.65  30.0  3
 OPC  Var_16  CAO   CAP  CAQ  CAR   178.28  30.0  3
 OPC  Var_17  OAD   CAO  CAP  CAQ     5.65  30.0  3
 OPC  Var_18  OBH   PAJ  OAK  CAL   130.36  30.0  3
 OPC  Var_19  CAG   CAH  OAI  PAJ  -137.68  30.0  3
 OPC  Var_20  NAF   CAG  CAH  OAI    69.98  30.0  3
 OPC  Var_21  CAE   NAF  CAG  CAH    51.11  30.0  3
 OPC  Var_22  OCC   CBK  OBJ  CBI    -0.89  30.0  3
 OPC  Var_23  CBM   CBL  CBK  OBJ   166.10  30.0  3
 OPC  Var_24  CBN   CBM  CBL  CBK  -174.47  30.0  3
 OPC  Var_25  CBO   CBN  CBM  CBL  -178.76  30.0  3
 OPC  Var_26  CBP   CBO  CBN  CBM  -178.17  30.0  3
 OPC  Var_27  CBQ   CBP  CBO  CBN  -179.83  30.0  3
 OPC  Var_28  CBR   CBQ  CBP  CBO   179.20  30.0  3
 OPC  Var_29  CBS   CBR  CBQ  CBP   107.93  30.0  3
 OPC  Var_30  CBU   CBT  CBS  CBR   117.82  30.0  3
 OPC  Var_31  CBV   CBU  CBT  CBS  -178.23  30.0  3
 OPC  Var_32  CBW   CBV  CBU  CBT  -178.03  30.0  3
 OPC  Var_33  CBX   CBW  CBV  CBU  -175.87  30.0  3
 OPC  Var_34  CBY   CBX  CBW  CBV  -178.14  30.0  3
 OPC  Var_35  CBZ   CBY  CBX  CBW  -177.75  30.0  3
 OPC  Var_36  CCA   CBZ  CBY  CBX  -178.77  30.0  3
 OPC  Var_37  CCB   CCA  CBZ  CBY  -179.07  30.0  3
 OPC  Var_38  HBF1  CBF  CBE  CBD   -59.04  30.0  3
 OPC  Var_39  HAL1  CAL  OAK  PAJ    24.16  30.0  1
 OPC  Var_40  HAE1  CAE  NAF  CAG    50.59  30.0  3
 OPC  Var_41  HBG1  CBG  NAF  CAG    57.67  30.0  3
 OPC  Var_42  HAA1  CAA  NAF  CAG    69.70  30.0  3
 OPC  Var_43  HBI1  CBI  OBJ  CBK   -50.41  30.0  1
 OPC  Var_44  HCB1  CCB  CCA  CBZ  -179.48  30.0  3

loop_
_chem_comp_chir.comp_id
_chem_comp_chir.id
_chem_comp_chir.atom_id_centre
_chem_comp_chir.atom_id_1
_chem_comp_chir.atom_id_2
_chem_comp_chir.atom_id_3
_chem_comp_chir.volume_sign
 OPC  chir_01  CAM  CAL  CAC  CBI  negativ

loop_
_chem_comp_plane_atom.comp_id
_chem_comp_plane_atom.plane_id
_chem_comp_plane_atom.atom_id
_chem_comp_plane_atom.dist_esd
 OPC  plan-1  CAX  0.020
 OPC  plan-1  CAW  0.020
 OPC  plan-1  CAV  0.020
 OPC  plan-1  CAU  0.020
 OPC  plan-1  HAW  0.020
 OPC  plan-1  HAV  0.020
 OPC  plan-2  CAP  0.020
 OPC  plan-2  CAO  0.020
 OPC  plan-2  OAD  0.020
 OPC  plan-2  OAN  0.020
 OPC  plan-3  OBJ  0.020
 OPC  plan-3  CBK  0.020
 OPC  plan-3  OCC  0.020
 OPC  plan-3  CBL  0.020
 OPC  plan-4  CBQ  0.020
 OPC  plan-4  CBR  0.020
 OPC  plan-4  CBS  0.020
 OPC  plan-4  CBT  0.020
 OPC  plan-4  HBR  0.020
 OPC  plan-4  HBS  0.020

