# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version 1.18.1-3865-
#   - file written: Sun Jul  5 14:36:44 2020
#   Inital geometry file: a 166 line input string
#   Ligand name: ethyl [(1R,3aR,4aR,6R,8aR,9S,9aS)-9-{(E)-2-[5-(3-fluorophenyl)pyridin-2-yl]ethenyl}-1-methyl-3-oxododecahydronaphtho[2,3-c]furan-6-yl]carbamate
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CCOC(=O)N[C@@H]1CC[C@@H]2[C@@H](C1)C[C@@H]3[C@@H]([C@@H](C)OC3=O)[C@H]2\C=C\c4ccc(cn4)c5cccc(F)c5
#
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
 VPX  VPX  'ethyl [(1R,3aR,4aR,6R,8aR,9S,9aS)-9-{(E)-2-[5-(3-fluorophenyl)pyridin-2-yl]ethenyl}-1-methyl-3-oxododecahydronaphtho[2,3-c]furan-6-yl]carbamate'  ligand  69  36  .  2022-07-22  2022-07-26
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as OK (reasonable std)
;

data_comp_VPX
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
 VPX  CAA  C  CH3   0  -0.665    8.6715   5.0972   0.9878
 VPX  CAO  C  CH2   0  -0.155    7.6556   4.6506  -0.0352
 VPX  OAV  O  O2    0  -0.484    7.0325   3.4630   0.4600
 VPX  CAX  C  C     0   0.758    6.1192   2.8763  -0.3198
 VPX  OAC  O  O     0  -0.517    5.8090   3.2745  -1.4237
 VPX  NAU  N  NH1   0  -0.666    5.6119   1.7813   0.2791
 VPX  CBE  C  CH1   0  -0.043    4.5284   1.0063  -0.2883
 VPX  CAR  C  CH2   0  -0.413    4.5966  -0.4211   0.2392
 VPX  CAP  C  CH2   0  -0.415    3.1582   1.6148  -0.0044
 VPX  CAQ  C  CH2   0  -0.414    2.0469   0.7578  -0.5943
 VPX  CBI  C  CH1   0  -0.207    2.0994  -0.6810  -0.0858
 VPX  CBG  C  CH1   0  -0.233    3.4801  -1.2967  -0.3232
 VPX  CAS  C  CH2   0  -0.399    3.5425  -2.6911   0.2800
 VPX  CBH  C  CH1   0  -0.422    2.4748  -3.6189  -0.3148
 VPX  CAY  C  C     0   0.573    2.3055  -4.7965   0.6092
 VPX  OAD  O  O     0  -0.431    3.0095  -5.7624   0.7270
 VPX  OAW  O  O2    0  -0.440    1.2381  -4.6096   1.3838
 VPX  CBD  C  CH1   0   0.057    0.5237  -3.4007   1.0452
 VPX  CAB  C  CH3   0  -0.657   -0.9562  -3.7018   1.1134
 VPX  CBJ  C  CH1   0  -0.250    1.0691  -3.0205  -0.3392
 VPX  CBF  C  CH1   0  -0.283    1.0113  -1.5385  -0.7457
 VPX  CAG  C  C1    0  -0.152   -0.3513  -0.9728  -0.5011
 VPX  CAF  C  C1    0  -0.283   -1.2643  -0.7611  -1.4473
 VPX  CBA  C  CR6   0   0.268   -2.6161  -0.2638  -1.1898
 VPX  CAK  C  CR16  0  -0.281   -3.4724   0.0318  -2.2486
 VPX  CAL  C  CR16  0  -0.166   -4.7506   0.4844  -1.9820
 VPX  NAT  N  N     0  -0.429   -3.0041  -0.1107   0.0781
 VPX  CAM  C  CR16  0  -0.094   -4.2245   0.3222   0.3233
 VPX  CBB  C  CR6   0   0.006   -5.1632   0.6353  -0.6621
 VPX  CBC  C  CR6   0   0.116   -6.5118   1.1022  -0.3054
 VPX  CAN  C  CR16  0  -0.460   -7.1896   0.5304   0.7706
 VPX  CAZ  C  CR6   0   0.562   -8.4504   0.9861   1.0971
 VPX  FAE  F  F     0  -0.309   -9.0890   0.4220   2.1295
 VPX  CAI  C  CR16  0  -0.403   -9.0777   1.9933   0.3907
 VPX  CAH  C  CR16  0  -0.194   -8.4007   2.5575  -0.6806
 VPX  CAJ  C  CR16  0  -0.305   -7.1324   2.1211  -1.0282
 VPX  H1   H  HCH3  0   0.230    9.1453   6.0159   0.6444
 VPX  H2   H  HCH3  0   0.227    8.2071   5.3022   1.9518
 VPX  H3   H  HCH3  0   0.227    9.4533   4.3518   1.1303
 VPX  H4   H  HCH2  0   0.218    6.9044   5.4275  -0.1943
 VPX  H5   H  HCH2  0   0.220    8.1378   4.4528  -0.9945
 VPX  H6   H  HNH1  0   0.367    5.8733   1.6026   1.2348
 VPX  H7   H  HCH1  0   0.233    4.6785   0.9784  -1.3713
 VPX  H8   H  HCH2  0   0.244    5.5676  -0.8567  -0.0085
 VPX  H9   H  HCH2  0   0.198    4.5261  -0.4120   1.3350
 VPX  H10  H  HCH2  0   0.202    3.0214   1.7039   1.0793
 VPX  H11  H  HCH2  0   0.242    3.1092   2.6263  -0.4117
 VPX  H12  H  HCH2  0   0.249    1.0777   1.2035  -0.3629
 VPX  H13  H  HCH2  0   0.206    2.1262   0.7581  -1.6882
 VPX  H14  H  HCH1  0   0.199    1.9261  -0.6603   1.0020
 VPX  H15  H  HCH1  0   0.212    3.6307  -1.3816  -1.4090
 VPX  H16  H  HCH2  0   0.251    4.5265  -3.1350   0.1170
 VPX  H17  H  HCH2  0   0.220    3.4225  -2.6048   1.3662
 VPX  H18  H  HCH1  0   0.281    2.7946  -3.9489  -1.3044
 VPX  H19  H  HCH1  0   0.227    0.7808  -2.6479   1.7996
 VPX  H20  H  HCH3  0   0.228   -1.2336  -4.4613   0.3820
 VPX  H21  H  HCH3  0   0.239   -1.2347  -4.0563   2.1054
 VPX  H22  H  HCH3  0   0.250   -1.5430  -2.8099   0.9034
 VPX  H23  H  HCH1  0   0.266    0.4825  -3.5750  -1.0794
 VPX  H24  H  HCH1  0   0.234    1.1976  -1.5208  -1.8270
 VPX  H25  H  H     0   0.247   -0.6074  -0.7296   0.5270
 VPX  H27  H  H     0   0.220   -1.0204  -0.9685  -2.4843
 VPX  H29  H  HCR6  0   0.239   -3.1453  -0.0973  -3.2708
 VPX  H30  H  HCR6  0   0.241   -5.4229   0.6957  -2.8029
 VPX  H31  H  HCR6  0   0.239   -4.4822   0.4494   1.3705
 VPX  H32  H  HCR6  0   0.255   -6.7543  -0.2830   1.3366
 VPX  H33  H  HCR6  0   0.252  -10.0678   2.3254   0.6713
 VPX  H34  H  HCR6  0   0.237   -8.8688   3.3534  -1.2442
 VPX  H35  H  HCR6  0   0.234   -6.6093   2.5914  -1.8506

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
 VPX  CAH  CAI  aromatic  1.387  0.020  1.387
 VPX  CAH  CAJ  aromatic  1.386  0.020  1.386
 VPX  CAI  CAZ  aromatic  1.381  0.020  1.381
 VPX  CAJ  CBC  aromatic  1.395  0.020  1.395
 VPX  CAZ  FAE  single    1.339  0.020  1.339
 VPX  CAZ  CAN  aromatic  1.380  0.020  1.380
 VPX  CBC  CAN  aromatic  1.394  0.020  1.394
 VPX  CBC  CBB  single    1.471  0.020  1.471
 VPX  CAL  CBB  aromatic  1.391  0.020  1.391
 VPX  CAL  CAK  aromatic  1.382  0.020  1.382
 VPX  CBB  CAM  aromatic  1.397  0.020  1.397
 VPX  CAK  CBA  aromatic  1.393  0.020  1.393
 VPX  CAM  NAT  aromatic  1.318  0.020  1.318
 VPX  CAA  CAO  single    1.509  0.020  1.509
 VPX  CBA  NAT  aromatic  1.335  0.020  1.335
 VPX  CBA  CAF  single    1.463  0.020  1.463
 VPX  CAP  CAQ  single    1.522  0.020  1.522
 VPX  CAP  CBE  single    1.526  0.020  1.526
 VPX  OAV  CAO  single    1.430  0.020  1.430
 VPX  OAV  CAX  single    1.337  0.020  1.337
 VPX  CAQ  CBI  single    1.527  0.020  1.527
 VPX  CAX  OAC  double    1.214  0.020  1.214
 VPX  CAX  NAU  single    1.347  0.020  1.347
 VPX  CAG  CAF  double    1.332  0.020  1.332
 VPX  CAG  CBF  single    1.495  0.020  1.495
 VPX  NAU  CBE  single    1.448  0.020  1.448
 VPX  CBE  CAR  single    1.523  0.020  1.523
 VPX  CBI  CBF  single    1.535  0.020  1.535
 VPX  CBI  CBG  single    1.530  0.020  1.530
 VPX  CAB  CBD  single    1.512  0.020  1.512
 VPX  CBF  CBJ  single    1.538  0.020  1.538
 VPX  CAR  CBG  single    1.526  0.020  1.526
 VPX  CBD  CBJ  single    1.536  0.020  1.536
 VPX  CBD  OAW  single    1.445  0.020  1.445
 VPX  CBG  CAS  single    1.521  0.020  1.521
 VPX  CBJ  CBH  single    1.528  0.020  1.528
 VPX  CAS  CBH  single    1.534  0.020  1.534
 VPX  OAW  CAY  single    1.332  0.020  1.332
 VPX  CBH  CAY  single    1.506  0.020  1.506
 VPX  CAY  OAD  double    1.201  0.020  1.201
 VPX  CAA  H1   single    0.970  0.020  1.090
 VPX  CAA  H2   single    0.970  0.020  1.090
 VPX  CAA  H3   single    0.970  0.020  1.090
 VPX  CAO  H4   single    0.970  0.020  1.090
 VPX  CAO  H5   single    0.970  0.020  1.090
 VPX  NAU  H6   single    0.860  0.020  1.020
 VPX  CBE  H7   single    0.970  0.020  1.090
 VPX  CAR  H8   single    0.970  0.020  1.090
 VPX  CAR  H9   single    0.970  0.020  1.090
 VPX  CAP  H10  single    0.970  0.020  1.090
 VPX  CAP  H11  single    0.970  0.020  1.090
 VPX  CAQ  H12  single    0.970  0.020  1.090
 VPX  CAQ  H13  single    0.970  0.020  1.090
 VPX  CBI  H14  single    0.970  0.020  1.090
 VPX  CBG  H15  single    0.970  0.020  1.090
 VPX  CAS  H16  single    0.970  0.020  1.090
 VPX  CAS  H17  single    0.970  0.020  1.090
 VPX  CBH  H18  single    0.970  0.020  1.090
 VPX  CBD  H19  single    0.970  0.020  1.090
 VPX  CAB  H20  single    0.970  0.020  1.090
 VPX  CAB  H21  single    0.970  0.020  1.090
 VPX  CAB  H22  single    0.970  0.020  1.090
 VPX  CBJ  H23  single    0.970  0.020  1.090
 VPX  CBF  H24  single    0.970  0.020  1.090
 VPX  CAG  H25  single    0.930  0.020  1.080
 VPX  CAF  H27  single    0.930  0.020  1.080
 VPX  CAK  H29  single    0.930  0.020  1.080
 VPX  CAL  H30  single    0.930  0.020  1.080
 VPX  CAM  H31  single    0.930  0.020  1.080
 VPX  CAN  H32  single    0.930  0.020  1.080
 VPX  CAI  H33  single    0.930  0.020  1.080
 VPX  CAH  H34  single    0.930  0.020  1.080
 VPX  CAJ  H35  single    0.930  0.020  1.080

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
 VPX  H3   CAA  H2   108.59  3.000
 VPX  H3   CAA  H1   107.83  3.000
 VPX  H2   CAA  H1   107.80  3.000
 VPX  H3   CAA  CAO  111.67  3.000
 VPX  H2   CAA  CAO  111.62  3.000
 VPX  H1   CAA  CAO  109.19  3.000
 VPX  H5   CAO  H4   107.73  3.000
 VPX  H5   CAO  OAV  110.27  3.000
 VPX  H4   CAO  OAV  109.97  3.000
 VPX  H5   CAO  CAA  110.60  3.000
 VPX  H4   CAO  CAA  110.56  3.000
 VPX  OAV  CAO  CAA  107.72  3.000
 VPX  CAX  OAV  CAO  117.41  3.000
 VPX  NAU  CAX  OAC  125.08  3.000
 VPX  NAU  CAX  OAV  110.78  3.000
 VPX  OAC  CAX  OAV  124.14  3.000
 VPX  H6   NAU  CBE  118.11  3.000
 VPX  H6   NAU  CAX  117.94  3.000
 VPX  CBE  NAU  CAX  122.86  3.000
 VPX  H7   CBE  CAP  108.52  3.000
 VPX  H7   CBE  CAR  108.23  3.000
 VPX  CAP  CBE  CAR  110.46  3.000
 VPX  H7   CBE  NAU  107.40  3.000
 VPX  CAR  CBE  NAU  109.41  3.000
 VPX  CAP  CBE  NAU  112.68  3.000
 VPX  H9   CAR  H8   106.65  3.000
 VPX  H9   CAR  CBG  109.00  3.000
 VPX  H8   CAR  CBG  109.75  3.000
 VPX  H9   CAR  CBE  109.57  3.000
 VPX  H8   CAR  CBE  109.56  3.000
 VPX  CBG  CAR  CBE  112.16  3.000
 VPX  H11  CAP  H10  106.74  3.000
 VPX  H11  CAP  CAQ  110.14  3.000
 VPX  H10  CAP  CAQ  109.74  3.000
 VPX  H11  CAP  CBE  109.91  3.000
 VPX  H10  CAP  CBE  109.18  3.000
 VPX  CAQ  CAP  CBE  111.04  3.000
 VPX  H13  CAQ  H12  105.99  3.000
 VPX  H13  CAQ  CBI  109.26  3.000
 VPX  H12  CAQ  CBI  110.16  3.000
 VPX  H13  CAQ  CAP  109.48  3.000
 VPX  H12  CAQ  CAP  109.65  3.000
 VPX  CBI  CAQ  CAP  112.10  3.000
 VPX  H14  CBI  CBF  108.88  3.000
 VPX  H14  CBI  CBG  107.62  3.000
 VPX  CBF  CBI  CBG  110.38  3.000
 VPX  H14  CBI  CAQ  107.80  3.000
 VPX  CBG  CBI  CAQ  111.01  3.000
 VPX  CBF  CBI  CAQ  111.03  3.000
 VPX  H15  CBG  CAS  108.38  3.000
 VPX  H15  CBG  CBI  107.93  3.000
 VPX  CAS  CBG  CBI  110.15  3.000
 VPX  H15  CBG  CAR  107.94  3.000
 VPX  CAS  CBG  CAR  110.48  3.000
 VPX  CBI  CBG  CAR  111.84  3.000
 VPX  H17  CAS  H16  106.18  3.000
 VPX  H17  CAS  CBH  110.84  3.000
 VPX  H16  CAS  CBH  108.87  3.000
 VPX  H17  CAS  CBG  108.44  3.000
 VPX  H16  CAS  CBG  110.52  3.000
 VPX  CBH  CAS  CBG  111.85  3.000
 VPX  H18  CBH  CBJ  111.94  3.000
 VPX  H18  CBH  CAY  110.66  3.000
 VPX  CBJ  CBH  CAY  102.27  3.000
 VPX  H18  CBH  CAS  109.30  3.000
 VPX  CAY  CBH  CAS  108.24  3.000
 VPX  CBJ  CBH  CAS  114.18  3.000
 VPX  OAW  CAY  OAD  121.70  3.000
 VPX  OAD  CAY  CBH  128.54  3.000
 VPX  OAW  CAY  CBH  109.70  3.000
 VPX  CBD  OAW  CAY  112.17  3.000
 VPX  H19  CBD  CBJ  111.53  3.000
 VPX  H19  CBD  CAB  109.59  3.000
 VPX  CBJ  CBD  CAB  115.96  3.000
 VPX  H19  CBD  OAW  107.30  3.000
 VPX  CBJ  CBD  OAW  104.05  3.000
 VPX  CAB  CBD  OAW  107.87  3.000
 VPX  H22  CAB  H21  107.73  3.000
 VPX  H22  CAB  H20  107.71  3.000
 VPX  H21  CAB  H20  108.61  3.000
 VPX  H22  CAB  CBD  110.86  3.000
 VPX  H21  CAB  CBD  110.86  3.000
 VPX  H20  CAB  CBD  110.95  3.000
 VPX  H23  CBJ  CBF  106.80  3.000
 VPX  H23  CBJ  CBD  107.08  3.000
 VPX  CBF  CBJ  CBD  117.61  3.000
 VPX  H23  CBJ  CBH  107.78  3.000
 VPX  CBD  CBJ  CBH  102.44  3.000
 VPX  CBF  CBJ  CBH  114.60  3.000
 VPX  H24  CBF  CAG  108.04  3.000
 VPX  H24  CBF  CBJ  105.64  3.000
 VPX  CAG  CBF  CBJ  110.83  3.000
 VPX  H24  CBF  CBI  107.12  3.000
 VPX  CBJ  CBF  CBI  113.46  3.000
 VPX  CAG  CBF  CBI  111.37  3.000
 VPX  H25  CAG  CAF  118.35  3.000
 VPX  H25  CAG  CBF  117.00  3.000
 VPX  CAF  CAG  CBF  124.65  3.000
 VPX  H27  CAF  CBA  116.15  3.000
 VPX  H27  CAF  CAG  119.63  3.000
 VPX  CBA  CAF  CAG  124.22  3.000
 VPX  NAT  CBA  CAK  121.25  3.000
 VPX  NAT  CBA  CAF  118.34  3.000
 VPX  CAK  CBA  CAF  120.41  3.000
 VPX  H29  CAK  CAL  120.09  3.000
 VPX  H29  CAK  CBA  120.48  3.000
 VPX  CAL  CAK  CBA  119.43  3.000
 VPX  H30  CAL  CBB  120.96  3.000
 VPX  H30  CAL  CAK  119.50  3.000
 VPX  CBB  CAL  CAK  119.53  3.000
 VPX  CAM  NAT  CBA  118.92  3.000
 VPX  H31  CAM  CBB  119.65  3.000
 VPX  H31  CAM  NAT  115.96  3.000
 VPX  CBB  CAM  NAT  124.39  3.000
 VPX  CBC  CBB  CAM  121.08  3.000
 VPX  CAM  CBB  CAL  116.48  3.000
 VPX  CBC  CBB  CAL  122.44  3.000
 VPX  CAJ  CBC  CAN  118.89  3.000
 VPX  CAN  CBC  CBB  120.17  3.000
 VPX  CAJ  CBC  CBB  120.94  3.000
 VPX  H32  CAN  CAZ  119.47  3.000
 VPX  H32  CAN  CBC  121.08  3.000
 VPX  CAZ  CAN  CBC  119.42  3.000
 VPX  CAI  CAZ  FAE  119.02  3.000
 VPX  FAE  CAZ  CAN  118.63  3.000
 VPX  CAI  CAZ  CAN  122.34  3.000
 VPX  H33  CAI  CAH  121.49  3.000
 VPX  H33  CAI  CAZ  120.48  3.000
 VPX  CAH  CAI  CAZ  118.03  3.000
 VPX  H34  CAH  CAJ  119.81  3.000
 VPX  H34  CAH  CAI  119.37  3.000
 VPX  CAJ  CAH  CAI  120.82  3.000
 VPX  H35  CAJ  CAH  119.75  3.000
 VPX  H35  CAJ  CBC  119.74  3.000
 VPX  CAH  CAJ  CBC  120.49  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
 VPX  CONST_01  CBB  CAL  CAK  CBA     0.00   0.0  0
 VPX  CONST_02  CBB  CAM  NAT  CBA     0.00   0.0  0
 VPX  CONST_03  CBC  CBB  CAL  CAK   180.00   0.0  0
 VPX  CONST_04  CAM  CBB  CAL  CAK     0.00   0.0  0
 VPX  CONST_05  CAM  NAT  CBA  CAK     0.00   0.0  0
 VPX  CONST_08  NAT  CAM  CBB  CAL     0.00   0.0  0
 VPX  CONST_09  NAT  CBA  CAK  CAL     0.00   0.0  0
 VPX  CONST_10  CBC  CBB  CAM  NAT   180.00   0.0  0
 VPX  CONST_13  CAH  CAJ  CBC  CBB   180.00   0.0  0
 VPX  CONST_14  CAZ  CAN  CBC  CBB   180.00   0.0  0
 VPX  CONST_15  CAI  CAH  CAJ  CBC     0.00   0.0  0
 VPX  CONST_16  CAI  CAZ  CAN  CBC     0.00   0.0  0
 VPX  CONST_17  CAH  CAI  CAZ  CAN     0.00   0.0  0
 VPX  CONST_18  CAH  CAJ  CBC  CAN     0.00   0.0  0
 VPX  CONST_19  CAJ  CAH  CAI  CAZ     0.00   0.0  0
 VPX  CONST_20  CAJ  CBC  CAN  CAZ     0.00   0.0  0
 VPX  CONST_21  CAL  CAK  CBA  CAF   180.00   0.0  0
 VPX  CONST_22  CAM  NAT  CBA  CAF   180.00   0.0  0
 VPX  CONST_23  FAE  CAZ  CAN  CBC   180.00   0.0  0
 VPX  CONST_24  CAH  CAI  CAZ  FAE   180.00   0.0  0
 VPX  CONST_25  H30  CAL  CAK  CBA   180.00   0.0  0
 VPX  CONST_26  H31  CAM  NAT  CBA   180.00   0.0  0
 VPX  CONST_27  H29  CAK  CBA  NAT   180.00   0.0  0
 VPX  CONST_28  H35  CAJ  CBC  CBB     0.00   0.0  0
 VPX  CONST_29  H32  CAN  CBC  CBB     0.00   0.0  0
 VPX  CONST_30  H34  CAH  CAJ  CBC   180.00   0.0  0
 VPX  CONST_31  H33  CAI  CAZ  CAN   180.00   0.0  0
 VPX  Var_01    CBI  CAQ  CAP  CBE    56.30  30.0  1
 VPX  Var_02    CBA  CAF  CAG  CBF   177.10   0.0  2
 VPX  Var_03    CAK  CBA  CAF  CAG   174.79  30.0  1
 VPX  Var_04    CBE  NAU  CAX  OAV   175.05  30.0  2
 VPX  Var_05    OAC  CAX  OAV  CAO     1.44  30.0  3
 VPX  Var_06    H1   CAA  CAO  OAV  -178.68  30.0  3
 VPX  Var_07    H4   CAO  OAV  CAX    61.36  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
 VPX  chir_01  CBE  CAP  NAU  CAR  negativ
 VPX  chir_02  CBI  CBG  CBF  CAQ  positiv
 VPX  chir_03  CBG  CBI  CAR  CAS  negativ
 VPX  chir_04  CBH  CAY  CAS  CBJ  positiv
 VPX  chir_05  CBD  OAW  CBJ  CAB  negativ
 VPX  chir_06  CBJ  CBH  CBD  CBF  negativ
 VPX  chir_07  CBF  CBJ  CBI  CAG  positiv

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
 VPX  plan-1  CAF  0.020
 VPX  plan-1  CBA  0.020
 VPX  plan-1  CAK  0.020
 VPX  plan-1  CAL  0.020
 VPX  plan-1  NAT  0.020
 VPX  plan-1  CAM  0.020
 VPX  plan-1  CBB  0.020
 VPX  plan-1  CBC  0.020
 VPX  plan-1  H29  0.020
 VPX  plan-1  H30  0.020
 VPX  plan-1  H31  0.020
 VPX  plan-2  CBB  0.020
 VPX  plan-2  CBC  0.020
 VPX  plan-2  CAN  0.020
 VPX  plan-2  CAZ  0.020
 VPX  plan-2  FAE  0.020
 VPX  plan-2  CAI  0.020
 VPX  plan-2  CAH  0.020
 VPX  plan-2  CAJ  0.020
 VPX  plan-2  H32  0.020
 VPX  plan-2  H33  0.020
 VPX  plan-2  H34  0.020
 VPX  plan-2  H35  0.020
 VPX  plan-3  CBH  0.020
 VPX  plan-3  CAY  0.020
 VPX  plan-3  OAD  0.020
 VPX  plan-3  OAW  0.020
 VPX  plan-4  OAV  0.020
 VPX  plan-4  CAX  0.020
 VPX  plan-4  OAC  0.020
 VPX  plan-4  NAU  0.020
 VPX  plan-5  CBF  0.020
 VPX  plan-5  CAG  0.020
 VPX  plan-5  CAF  0.020
 VPX  plan-5  CBA  0.020
 VPX  plan-5  H25  0.020
 VPX  plan-5  H27  0.020

