# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version 1.18.1-3865-
#   - file written: Tue Jul  7 22:13:21 2020
#   Inital geometry file: a 171 line input string
#   Ligand name: 4-[[4-[2-[6-[(2R)-2-[2,4-bis(fluoranyl)phenyl]-1,1-bis(fluoranyl)-2-oxidanyl-3-(1,2,3,4-tetrazol-1-yl)propyl]pyridin-3-yl]ethenyl]phenoxy]methyl]benzenecarbonitrile
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: O[C@@](Cn1cnnn1)(c2ccc(F)cc2F)C(F)(F)c3ccc(/C=C/c4ccc(OCc5ccc(cc5)C#N)cc4)cn3
#
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
 VT2  VT2  4-[[4-[2-[6-[(2R)-2-[2,4-bis(fluoranyl)phenyl]-1,1-bis(fluoranyl)-2-oxidanyl-3-(1,2,3,4-tetrazol-1-yl)propyl]pyridin-3-yl]ethenyl]phenoxy]methyl]benzenecarbonitrile  ligand  65  43  .  2021-08-24  2021-08-24  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_VT2
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
 VT2  NAA   N  NS    0  -0.250   9.4358   4.9040   2.5067
 VT2  OAB   O  OH1   0  -0.637  -2.0560   0.9005  -0.1861
 VT2  FAC   F  F     0  -0.302  -7.2583   4.3405  -1.0313
 VT2  FAD   F  F     0  -0.309  -6.2046  -0.1149  -0.2460
 VT2  FAE   F  F     0  -0.330  -2.9002   0.3289  -2.6881
 VT2  FAF   F  F     0  -0.320  -4.4331  -1.0432  -1.9961
 VT2  CAH   C  C1    0  -0.238   1.6796  -4.9946  -0.9917
 VT2  CAJ   C  CR16  0  -0.406  -4.9955   3.7324  -0.9197
 VT2  CAK   C  CR16  0  -0.221   8.9364   1.5223   1.8146
 VT2  CAL   C  CR16  0  -0.225   7.0990   2.8357   0.9448
 VT2  CAM   C  CR16  0  -0.276   2.1828  -2.8756   0.2667
 VT2  CAN   C  CR16  0  -0.286   3.9039  -3.9169  -1.0204
 VT2  CAO   C  CR16  0  -0.181  -0.0391  -2.5459  -1.9880
 VT2  CAP   C  CR16  0  -0.295   8.3292   0.3746   1.3323
 VT2  CAQ   C  CR16  0  -0.273   6.5086   1.6824   0.4644
 VT2  CAR   C  CR16  0  -0.327   3.0593  -1.8776   0.6392
 VT2  CAS   C  CR16  0  -0.366   4.7974  -2.9156  -0.6634
 VT2  CAT   C  CR16  0  -0.306  -0.9125  -1.4777  -2.0939
 VT2  CAU   C  CR16  0  -0.280  -4.0542   2.7304  -0.7502
 VT2  CAV   C  CR16  0  -0.103  -1.7956  -3.7817  -0.9753
 VT2  CAW   C  CR15  0   0.162  -5.0013   0.4007   2.6626
 VT2  CAX   C  CR16  0  -0.548  -6.7423   2.0940  -0.6542
 VT2  CAY   C  CH2   0  -0.252   6.4894  -0.8023   0.1015
 VT2  CAZ   C  CH2   0  -0.311  -3.5389  -0.5593   0.8511
 VT2  NBA   N  N     0  -0.333  -4.8007   1.2179   3.6614
 VT2  NBB   N  N     0  -0.405  -2.6366  -2.7660  -1.0716
 VT2  NBC   N  N     0  -0.127  -3.5061   1.5400   3.6136
 VT2  NBD   N  N     0  -0.068  -2.9229   0.9584   2.6428
 VT2  OBE   O  O2    0  -0.469   5.1591  -0.8677   0.5818
 VT2  CBF   C  CR6   0   0.545  -6.3310   3.3921  -0.8734
 VT2  CBG   C  CR6   0  -0.006   8.3178   2.7547   1.6208
 VT2  CBH   C  CR6   0   0.042   2.5806  -3.9093  -0.5886
 VT2  CBI   C  CR6   0  -0.017  -0.4670  -3.7354  -1.4023
 VT2  CBJ   C  CR6   0   0.568  -5.7681   1.1289  -0.4957
 VT2  CBK   C  CR6   0   0.106   7.1184   0.4428   0.6530
 VT2  CBL   C  CR6   0   0.381   4.3746  -1.8828   0.1677
 VT2  CBM   C  CR6   0   0.069  -2.2052  -1.6394  -1.6185
 VT2  CBN   C  CR6   0  -0.115  -4.4034   1.3968  -0.5437
 VT2  NBO   N  NR5   0  -0.284  -3.8422   0.2309   2.0231
 VT2  CBP   C  CT    0   0.810  -3.2253  -0.5293  -1.6786
 VT2  CBQ   C  CT    0   0.056  -3.3163   0.3316  -0.3852
 VT2  HOAB  H  HOH1  0   0.465  -1.7892   1.4301  -0.9462
 VT2  HAH   H  H     0   0.261   2.1367  -5.9777  -1.0470
 VT2  HAI   H  H     0   0.265  -0.1325  -5.8691  -1.4794
 VT2  HAJ   H  HCR6  0   0.293  -4.6887   4.7566  -1.0802
 VT2  HAK   H  HCR6  0   0.284   9.8794   1.4608   2.3407
 VT2  HAL   H  HCR6  0   0.284   6.6239   3.7955   0.7945
 VT2  HAM   H  HCR6  0   0.259   1.1764  -2.8583   0.6641
 VT2  HAN   H  HCR6  0   0.260   4.2526  -4.7191  -1.6597
 VT2  HAO   H  HCR6  0   0.281   0.9672  -2.4542  -2.3740
 VT2  HAP   H  HCR6  0   0.274   8.8075  -0.5838   1.4890
 VT2  HAQ   H  HCR6  0   0.271   5.5688   1.7529  -0.0675
 VT2  HAR   H  HCR6  0   0.266   2.7360  -1.0895   1.3077
 VT2  HAS   H  HCR6  0   0.285   5.8116  -2.9676  -1.0347
 VT2  HAT   H  HCR6  0   0.279  -0.5825  -0.5560  -2.5507
 VT2  HAU   H  HCR6  0   0.268  -3.0162   3.0293  -0.7672
 VT2  HAV   H  HCR6  0   0.271  -2.1878  -4.6907  -0.5313
 VT2  HAW   H  HCR5  0   0.325  -5.9272  -0.0813   2.3980
 VT2  HAX   H  HCR6  0   0.311  -7.7908   1.8323  -0.5995
 VT2  HAY   H  HCH2  0   0.252   7.0620  -1.6836   0.4079
 VT2  HAYA  H  HCH2  0   0.254   6.4995  -0.7646  -0.9938
 VT2  HAZ   H  HCH2  0   0.316  -2.6320  -1.1242   1.0567
 VT2  HAZA  H  HCH2  0   0.315  -4.3420  -1.2763   0.7154
 VT2  CAI   C  C1    0  -0.270   0.3754  -4.9301  -1.2859
 VT2  CAG   C  CSP   0   0.057   8.9350   3.9435   2.1136

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
 VT2  NAA  CAG   triple    1.152  0.020  1.152
 VT2  OAB  CBQ   single    1.397  0.020  1.397
 VT2  FAC  CBF   single    1.336  0.020  1.336
 VT2  FAD  CBJ   single    1.342  0.020  1.342
 VT2  FAE  CBP   single    1.364  0.020  1.364
 VT2  FAF  CBP   single    1.350  0.020  1.350
 VT2  CAG  CBG   single    1.427  0.020  1.427
 VT2  CAH  CAI   double    1.338  0.020  1.338
 VT2  CAH  CBH   single    1.467  0.020  1.467
 VT2  CAI  CBI   single    1.466  0.020  1.466
 VT2  CAJ  CAU   aromatic  1.385  0.020  1.385
 VT2  CAJ  CBF   aromatic  1.379  0.020  1.379
 VT2  CAK  CAP   aromatic  1.385  0.020  1.385
 VT2  CAK  CBG   aromatic  1.393  0.020  1.393
 VT2  CAL  CAQ   aromatic  1.382  0.020  1.382
 VT2  CAL  CBG   aromatic  1.396  0.020  1.396
 VT2  CAM  CAR   aromatic  1.379  0.020  1.379
 VT2  CAM  CBH   aromatic  1.399  0.020  1.399
 VT2  CAN  CAS   aromatic  1.389  0.020  1.389
 VT2  CAN  CBH   aromatic  1.392  0.020  1.392
 VT2  CAO  CAT   aromatic  1.384  0.020  1.384
 VT2  CAO  CBI   aromatic  1.393  0.020  1.393
 VT2  CAP  CBK   aromatic  1.390  0.020  1.390
 VT2  CAQ  CBK   aromatic  1.394  0.020  1.394
 VT2  CAR  CBL   aromatic  1.397  0.020  1.397
 VT2  CAS  CBL   aromatic  1.392  0.020  1.392
 VT2  CAT  CBM   aromatic  1.387  0.020  1.387
 VT2  CAU  CBN   aromatic  1.394  0.020  1.394
 VT2  CAV  NBB   aromatic  1.322  0.020  1.322
 VT2  CAV  CBI   aromatic  1.396  0.020  1.396
 VT2  CAW  NBA   aromatic  1.306  0.020  1.306
 VT2  CAW  NBO   aromatic  1.335  0.020  1.335
 VT2  CAX  CBF   aromatic  1.379  0.020  1.379
 VT2  CAX  CBJ   aromatic  1.380  0.020  1.380
 VT2  CAY  OBE   single    1.416  0.020  1.416
 VT2  CAY  CBK   single    1.500  0.020  1.500
 VT2  CAZ  NBO   single    1.446  0.020  1.446
 VT2  CAZ  CBQ   single    1.540  0.020  1.540
 VT2  NBA  NBC   aromatic  1.335  0.020  1.335
 VT2  NBB  CBM   aromatic  1.325  0.020  1.325
 VT2  NBC  NBD   aromatic  1.273  0.020  1.273
 VT2  NBD  NBO   aromatic  1.326  0.020  1.326
 VT2  OBE  CBL   single    1.348  0.020  1.348
 VT2  CBJ  CBN   aromatic  1.392  0.020  1.392
 VT2  CBM  CBP   single    1.509  0.020  1.509
 VT2  CBN  CBQ   single    1.530  0.020  1.530
 VT2  CBP  CBQ   single    1.556  0.020  1.556
 VT2  OAB  HOAB  single    0.850  0.020  0.980
 VT2  CAH  HAH   single    0.930  0.020  1.080
 VT2  CAI  HAI   single    0.930  0.020  1.080
 VT2  CAJ  HAJ   single    0.930  0.020  1.080
 VT2  CAK  HAK   single    0.930  0.020  1.080
 VT2  CAL  HAL   single    0.930  0.020  1.080
 VT2  CAM  HAM   single    0.930  0.020  1.080
 VT2  CAN  HAN   single    0.930  0.020  1.080
 VT2  CAO  HAO   single    0.930  0.020  1.080
 VT2  CAP  HAP   single    0.930  0.020  1.080
 VT2  CAQ  HAQ   single    0.930  0.020  1.080
 VT2  CAR  HAR   single    0.930  0.020  1.080
 VT2  CAS  HAS   single    0.930  0.020  1.080
 VT2  CAT  HAT   single    0.930  0.020  1.080
 VT2  CAU  HAU   single    0.930  0.020  1.080
 VT2  CAV  HAV   single    0.930  0.020  1.080
 VT2  CAW  HAW   single    0.930  0.020  1.080
 VT2  CAX  HAX   single    0.930  0.020  1.080
 VT2  CAY  HAY   single    0.970  0.020  1.090
 VT2  CAY  HAYA  single    0.970  0.020  1.090
 VT2  CAZ  HAZ   single    0.970  0.020  1.090
 VT2  CAZ  HAZA  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
 VT2  HOAB  OAB  CBQ  111.16  3.000
 VT2  HAH   CAH  CBH  115.17  3.000
 VT2  HAH   CAH  CAI  116.28  3.000
 VT2  CBH   CAH  CAI  128.55  3.000
 VT2  HAJ   CAJ  CBF  120.91  3.000
 VT2  HAJ   CAJ  CAU  120.70  3.000
 VT2  CBF   CAJ  CAU  118.39  3.000
 VT2  HAK   CAK  CBG  120.35  3.000
 VT2  HAK   CAK  CAP  120.30  3.000
 VT2  CBG   CAK  CAP  119.35  3.000
 VT2  HAL   CAL  CBG  120.15  3.000
 VT2  HAL   CAL  CAQ  120.31  3.000
 VT2  CBG   CAL  CAQ  119.53  3.000
 VT2  HAM   CAM  CBH  120.04  3.000
 VT2  HAM   CAM  CAR  118.70  3.000
 VT2  CBH   CAM  CAR  121.25  3.000
 VT2  HAN   CAN  CBH  119.54  3.000
 VT2  HAN   CAN  CAS  118.59  3.000
 VT2  CBH   CAN  CAS  121.87  3.000
 VT2  HAO   CAO  CBI  120.54  3.000
 VT2  HAO   CAO  CAT  119.63  3.000
 VT2  CBI   CAO  CAT  119.83  3.000
 VT2  HAP   CAP  CBK  119.94  3.000
 VT2  HAP   CAP  CAK  119.30  3.000
 VT2  CBK   CAP  CAK  120.76  3.000
 VT2  HAQ   CAQ  CBK  120.28  3.000
 VT2  HAQ   CAQ  CAL  119.18  3.000
 VT2  CBK   CAQ  CAL  120.54  3.000
 VT2  HAR   CAR  CBL  119.48  3.000
 VT2  HAR   CAR  CAM  120.23  3.000
 VT2  CBL   CAR  CAM  120.29  3.000
 VT2  HAS   CAS  CBL  121.72  3.000
 VT2  HAS   CAS  CAN  118.72  3.000
 VT2  CBL   CAS  CAN  119.55  3.000
 VT2  HAT   CAT  CBM  121.95  3.000
 VT2  HAT   CAT  CAO  119.88  3.000
 VT2  CBM   CAT  CAO  118.17  3.000
 VT2  HAU   CAU  CBN  120.51  3.000
 VT2  HAU   CAU  CAJ  116.80  3.000
 VT2  CBN   CAU  CAJ  122.68  3.000
 VT2  HAV   CAV  CBI  119.79  3.000
 VT2  HAV   CAV  NBB  116.32  3.000
 VT2  CBI   CAV  NBB  123.88  3.000
 VT2  HAW   CAW  NBO  124.90  3.000
 VT2  HAW   CAW  NBA  126.87  3.000
 VT2  NBO   CAW  NBA  108.22  3.000
 VT2  HAX   CAX  CBJ  120.60  3.000
 VT2  HAX   CAX  CBF  121.64  3.000
 VT2  CBJ   CAX  CBF  117.76  3.000
 VT2  HAYA  CAY  HAY  107.61  3.000
 VT2  HAYA  CAY  CBK  109.57  3.000
 VT2  HAY   CAY  CBK  110.24  3.000
 VT2  HAYA  CAY  OBE  110.44  3.000
 VT2  HAY   CAY  OBE  111.06  3.000
 VT2  CBK   CAY  OBE  107.92  3.000
 VT2  HAZA  CAZ  HAZ  107.31  3.000
 VT2  HAZA  CAZ  CBQ  112.89  3.000
 VT2  HAZ   CAZ  CBQ  109.36  3.000
 VT2  HAZA  CAZ  NBO  107.90  3.000
 VT2  HAZ   CAZ  NBO  107.78  3.000
 VT2  CBQ   CAZ  NBO  111.40  3.000
 VT2  NBC   NBA  CAW  105.81  3.000
 VT2  CBM   NBB  CAV  118.44  3.000
 VT2  NBD   NBC  NBA  111.18  3.000
 VT2  NBO   NBD  NBC  106.82  3.000
 VT2  CBL   OBE  CAY  118.51  3.000
 VT2  CAX   CBF  CAJ  121.76  3.000
 VT2  CAX   CBF  FAC  118.69  3.000
 VT2  CAJ   CBF  FAC  119.54  3.000
 VT2  CAL   CBG  CAK  120.44  3.000
 VT2  CAL   CBG  CAG  119.76  3.000
 VT2  CAK   CBG  CAG  119.80  3.000
 VT2  CAN   CBH  CAM  117.63  3.000
 VT2  CAN   CBH  CAH  119.65  3.000
 VT2  CAM   CBH  CAH  122.67  3.000
 VT2  CAV   CBI  CAO  116.69  3.000
 VT2  CAV   CBI  CAI  119.69  3.000
 VT2  CAO   CBI  CAI  123.54  3.000
 VT2  CBN   CBJ  CAX  123.61  3.000
 VT2  CBN   CBJ  FAD  120.26  3.000
 VT2  CAX   CBJ  FAD  116.10  3.000
 VT2  CAY   CBK  CAQ  120.32  3.000
 VT2  CAY   CBK  CAP  120.28  3.000
 VT2  CAQ   CBK  CAP  119.39  3.000
 VT2  OBE   CBL  CAS  124.44  3.000
 VT2  OBE   CBL  CAR  116.19  3.000
 VT2  CAS   CBL  CAR  119.36  3.000
 VT2  CBP   CBM  NBB  114.96  3.000
 VT2  CBP   CBM  CAT  122.06  3.000
 VT2  NBB   CBM  CAT  122.97  3.000
 VT2  CBQ   CBN  CBJ  123.99  3.000
 VT2  CBQ   CBN  CAU  120.22  3.000
 VT2  CBJ   CBN  CAU  115.78  3.000
 VT2  NBD   NBO  CAZ  122.23  3.000
 VT2  NBD   NBO  CAW  107.97  3.000
 VT2  CAZ   NBO  CAW  129.80  3.000
 VT2  CBQ   CBP  CBM  114.42  3.000
 VT2  CBQ   CBP  FAF  110.71  3.000
 VT2  CBM   CBP  FAF  109.52  3.000
 VT2  CBQ   CBP  FAE  106.31  3.000
 VT2  CBM   CBP  FAE  109.34  3.000
 VT2  FAF   CBP  FAE  106.17  3.000
 VT2  CBP   CBQ  CBN  109.91  3.000
 VT2  CBP   CBQ  CAZ  110.83  3.000
 VT2  CBN   CBQ  CAZ  112.53  3.000
 VT2  CBP   CBQ  OAB  106.91  3.000
 VT2  CBN   CBQ  OAB  111.85  3.000
 VT2  CAZ   CBQ  OAB  104.57  3.000
 VT2  HAI   CAI  CBI  114.96  3.000
 VT2  HAI   CAI  CAH  116.98  3.000
 VT2  CBI   CAI  CAH  128.06  3.000
 VT2  CBG   CAG  NAA  180.00  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
 VT2  CONST_01  CBJ  CBN  CAU  CAJ    0.00   0.0  0
 VT2  CONST_02  CBJ  CAX  CBF  CAJ    0.00   0.0  0
 VT2  CONST_03  CAQ  CBK  CAP  CAK    0.00   0.0  0
 VT2  CONST_04  CAQ  CAL  CBG  CAK    0.00   0.0  0
 VT2  CONST_05  CAP  CBK  CAQ  CAL    0.00   0.0  0
 VT2  CONST_06  CAP  CAK  CBG  CAL    0.00   0.0  0
 VT2  CONST_07  CAS  CBL  CAR  CAM    0.00   0.0  0
 VT2  CONST_08  CAS  CAN  CBH  CAM    0.00   0.0  0
 VT2  CONST_09  CAR  CBL  CAS  CAN    0.00   0.0  0
 VT2  CONST_10  CAR  CAM  CBH  CAN    0.00   0.0  0
 VT2  CONST_11  NBB  CBM  CAT  CAO    0.00   0.0  0
 VT2  CONST_12  NBB  CAV  CBI  CAO    0.00   0.0  0
 VT2  CONST_13  CAV  CBI  CAO  CAT    0.00   0.0  0
 VT2  CONST_14  CAV  NBB  CBM  CAT    0.00   0.0  0
 VT2  CONST_15  CAX  CBF  CAJ  CAU    0.00   0.0  0
 VT2  CONST_16  CAX  CBJ  CBN  CAU    0.00   0.0  0
 VT2  CONST_17  NBD  NBC  NBA  CAW    0.00   0.0  0
 VT2  CONST_18  NBC  NBD  NBO  CAW    0.00   0.0  0
 VT2  CONST_19  NBD  NBO  CAW  NBA    0.00   0.0  0
 VT2  CONST_20  NBO  NBD  NBC  NBA    0.00   0.0  0
 VT2  CONST_21  NBO  CAW  NBA  NBC    0.00   0.0  0
 VT2  CONST_22  CBN  CAU  CAJ  CBF    0.00   0.0  0
 VT2  CONST_23  CBN  CBJ  CAX  CBF    0.00   0.0  0
 VT2  CONST_24  CBK  CAP  CAK  CBG    0.00   0.0  0
 VT2  CONST_25  CBK  CAQ  CAL  CBG    0.00   0.0  0
 VT2  CONST_26  CBL  CAR  CAM  CBH    0.00   0.0  0
 VT2  CONST_27  CBL  CAS  CAN  CBH    0.00   0.0  0
 VT2  CONST_28  CBM  CAT  CAO  CBI    0.00   0.0  0
 VT2  CONST_29  CBM  NBB  CAV  CBI    0.00   0.0  0
 VT2  CONST_30  CAU  CAJ  CBF  FAC  180.00   0.0  0
 VT2  CONST_31  CBJ  CAX  CBF  FAC  180.00   0.0  0
 VT2  CONST_32  CBF  CAX  CBJ  FAD  180.00   0.0  0
 VT2  CONST_33  CAU  CBN  CBJ  FAD  180.00   0.0  0
 VT2  CONST_34  CAP  CAK  CBG  CAG  180.00   0.0  0
 VT2  CONST_35  CAQ  CAL  CBG  CAG  180.00   0.0  0
 VT2  CONST_36  CAR  CAM  CBH  CAH  180.00   0.0  0
 VT2  CONST_37  CAS  CAN  CBH  CAH  180.00   0.0  0
 VT2  CONST_38  CAT  CAO  CBI  CAI  180.00   0.0  0
 VT2  CONST_39  NBB  CAV  CBI  CAI  180.00   0.0  0
 VT2  CONST_40  CBQ  CBN  CAU  CAJ  180.00   0.0  0
 VT2  CONST_41  CAY  CBK  CAP  CAK  180.00   0.0  0
 VT2  CONST_42  CAY  CBK  CAQ  CAL  180.00   0.0  0
 VT2  CONST_43  OBE  CBL  CAR  CAM  180.00   0.0  0
 VT2  CONST_44  OBE  CBL  CAS  CAN  180.00   0.0  0
 VT2  CONST_45  CBP  CBM  CAT  CAO  180.00   0.0  0
 VT2  CONST_46  CBP  CBM  NBB  CAV  180.00   0.0  0
 VT2  CONST_47  CBQ  CBN  CBJ  CAX  180.00   0.0  0
 VT2  CONST_48  NBA  CAW  NBO  CAZ  180.00   0.0  0
 VT2  CONST_49  NBC  NBD  NBO  CAZ  180.00   0.0  0
 VT2  CONST_50  HAX  CAX  CBF  CAJ  180.00   0.0  0
 VT2  CONST_51  HAL  CAL  CBG  CAK  180.00   0.0  0
 VT2  CONST_52  HAK  CAK  CBG  CAL  180.00   0.0  0
 VT2  CONST_53  HAN  CAN  CBH  CAM  180.00   0.0  0
 VT2  CONST_54  HAM  CAM  CBH  CAN  180.00   0.0  0
 VT2  CONST_55  HAV  CAV  CBI  CAO  180.00   0.0  0
 VT2  CONST_56  HAQ  CAQ  CBK  CAP  180.00   0.0  0
 VT2  CONST_57  HAP  CAP  CBK  CAQ  180.00   0.0  0
 VT2  CONST_58  HAS  CAS  CBL  CAR  180.00   0.0  0
 VT2  CONST_59  HAR  CAR  CBL  CAS  180.00   0.0  0
 VT2  CONST_60  HAO  CAO  CBI  CAV  180.00   0.0  0
 VT2  CONST_61  HAJ  CAJ  CBF  CAX  180.00   0.0  0
 VT2  CONST_62  HAT  CAT  CBM  NBB  180.00   0.0  0
 VT2  CONST_63  HAW  CAW  NBA  NBC  180.00   0.0  0
 VT2  CONST_64  HAU  CAU  CAJ  CBF  180.00   0.0  0
 VT2  Var_01    CBI  CAI  CAH  CBH    6.22   0.0  2
 VT2  Var_02    CAT  CBM  CBP  FAE   24.97  30.0  3
 VT2  Var_03    CAO  CBI  CAI  CAH   39.52  30.0  2
 VT2  Var_04    CAM  CBH  CAH  CAI   38.58  30.0  2
 VT2  Var_05    OBE  CAY  CBK  CAP  127.06  30.0  2
 VT2  Var_06    CBQ  CAZ  NBO  CAW  106.49  30.0  1

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
 VT2  chir_01  CBQ  CAZ  CBN  CBP  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
 VT2  plan-1  CAW  0.020
 VT2  plan-1  CAZ  0.020
 VT2  plan-1  NBA  0.020
 VT2  plan-1  NBC  0.020
 VT2  plan-1  NBD  0.020
 VT2  plan-1  NBO  0.020
 VT2  plan-1  HAW  0.020
 VT2  plan-2  FAC  0.020
 VT2  plan-2  FAD  0.020
 VT2  plan-2  CAJ  0.020
 VT2  plan-2  CAU  0.020
 VT2  plan-2  CAX  0.020
 VT2  plan-2  CBF  0.020
 VT2  plan-2  CBJ  0.020
 VT2  plan-2  CBN  0.020
 VT2  plan-2  CBQ  0.020
 VT2  plan-2  HAJ  0.020
 VT2  plan-2  HAU  0.020
 VT2  plan-2  HAX  0.020
 VT2  plan-3  NAA  0.020
 VT2  plan-3  CAK  0.020
 VT2  plan-3  CAL  0.020
 VT2  plan-3  CAP  0.020
 VT2  plan-3  CAQ  0.020
 VT2  plan-3  CAY  0.020
 VT2  plan-3  CBG  0.020
 VT2  plan-3  CBK  0.020
 VT2  plan-3  HAK  0.020
 VT2  plan-3  HAL  0.020
 VT2  plan-3  HAP  0.020
 VT2  plan-3  HAQ  0.020
 VT2  plan-3  CAG  0.020
 VT2  plan-4  CAH  0.020
 VT2  plan-4  CAM  0.020
 VT2  plan-4  CAN  0.020
 VT2  plan-4  CAR  0.020
 VT2  plan-4  CAS  0.020
 VT2  plan-4  OBE  0.020
 VT2  plan-4  CBH  0.020
 VT2  plan-4  CBL  0.020
 VT2  plan-4  HAM  0.020
 VT2  plan-4  HAN  0.020
 VT2  plan-4  HAR  0.020
 VT2  plan-4  HAS  0.020
 VT2  plan-5  CAO  0.020
 VT2  plan-5  CAT  0.020
 VT2  plan-5  CAV  0.020
 VT2  plan-5  NBB  0.020
 VT2  plan-5  CBI  0.020
 VT2  plan-5  CBM  0.020
 VT2  plan-5  CBP  0.020
 VT2  plan-5  HAO  0.020
 VT2  plan-5  HAT  0.020
 VT2  plan-5  HAV  0.020
 VT2  plan-5  CAI  0.020
 VT2  plan-6  CAH  0.020
 VT2  plan-6  CBH  0.020
 VT2  plan-6  CBI  0.020
 VT2  plan-6  HAH  0.020
 VT2  plan-6  HAI  0.020
 VT2  plan-6  CAI  0.020

