# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Wed May  6 13:19:20 2020
#   Inital geometry file: a 152 line input string
#   Ligand name: 3-[[8-(1-methylindol-6-yl)quinoxalin-6-yl]amino]-~{N}-(oxan-4-yl)pyridine-4-carboxamide
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: Cn1ccc2ccc(cc12)c3cc(Nc4cnccc4C(=O)NC5CCOCC5)cc6nccnc36
#
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
 GV2  GV2  3-[[8-(1-methylindol-6-yl)quinoxalin-6-yl]amino]-~{N}-(oxan-4-yl)pyridine-4-carboxamide  ligand  62  36  .  2021-08-10  2021-08-10  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_GV2
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
 GV2  CBF  C  CH2   0  -0.464   4.9236   2.2587  -0.1163
 GV2  CBG  C  CH2   0  -0.185   4.8128   3.7340  -0.4723
 GV2  OBH  O  O2    0  -0.482   3.8259   3.9711  -1.4513
 GV2  CBI  C  CH2   0  -0.182   2.5462   3.5612  -1.0208
 GV2  CBJ  C  CH2   0  -0.453   2.5053   2.0758  -0.6971
 GV2  CBE  C  CH1   0  -0.079   3.5687   1.7333   0.3440
 GV2  NBD  N  NH1   0  -0.623   3.6433   0.3091   0.6011
 GV2  CBB  C  C     0   0.532   2.9302  -0.3124   1.5498
 GV2  OBC  O  O     0  -0.466   2.1677   0.2487   2.3195
 GV2  CAW  C  CR6   0   0.008   3.1841  -1.7883   1.6653
 GV2  CAX  C  CR16  0  -0.348   4.4794  -2.2592   1.8278
 GV2  CAY  C  CR16  0  -0.067   4.6863  -3.6000   2.1140
 GV2  NAZ  N  N     0  -0.392   3.6918  -4.4696   2.2322
 GV2  CBA  C  CR16  0  -0.120   2.4571  -4.0352   2.0368
 GV2  CAV  C  CR6   0   0.217   2.1340  -2.7088   1.7507
 GV2  NAQ  N  NH1   0  -0.802   0.8065  -2.3426   1.5780
 GV2  CAA  C  CR6   0   0.400   0.3291  -1.5890   0.5302
 GV2  CAB  C  CR16  0  -0.403  -0.9324  -0.9591   0.6901
 GV2  CAF  C  CR16  0  -0.409   1.0219  -1.4265  -0.6480
 GV2  CAE  C  CR66  0   0.275   0.4757  -0.6362  -1.6723
 GV2  NAM  N  N     0  -0.402   1.1638  -0.5073  -2.8315
 GV2  CAN  C  CR16  0  -0.115   0.6237   0.2184  -3.7713
 GV2  CAO  C  CR16  0  -0.135  -0.6305   0.8440  -3.6102
 GV2  NAP  N  N     0  -0.360  -1.3174   0.7294  -2.5056
 GV2  CAD  C  CR66  0   0.145  -0.7831  -0.0018  -1.5104
 GV2  CAC  C  CR6   0   0.041  -1.4931  -0.1773  -0.2847
 GV2  CAG  C  CR6   0   0.063  -2.8020   0.4643  -0.0485
 GV2  CAH  C  CR16  0  -0.365  -3.8574  -0.3043   0.4199
 GV2  CAI  C  CR56  0   0.388  -5.0658   0.3330   0.6890
 GV2  NAT  N  NR5   0  -0.520  -6.2440  -0.1873   1.1436
 GV2  CAU  C  CH3   0  -0.532  -6.4742  -1.5749   1.4596
 GV2  CAS  C  CR15  0  -0.030  -7.1512   0.8285   1.2618
 GV2  CAR  C  CR15  0  -0.426  -6.5878   2.0151   0.8864
 GV2  CAJ  C  CR56  0   0.053  -5.2430   1.7227   0.5111
 GV2  CAK  C  CR16  0  -0.337  -4.1627   2.4815   0.0441
 GV2  CAL  C  CR16  0  -0.290  -2.9681   1.8536  -0.2349
 GV2  H1   H  HCH2  0   0.233   5.2651   1.6918  -0.9887
 GV2  H2   H  HCH2  0   0.250   5.6708   2.1313   0.6702
 GV2  H3   H  HCH2  0   0.201   4.5943   4.3120   0.4376
 GV2  H4   H  HCH2  0   0.242   5.7582   4.1019  -0.8731
 GV2  H5   H  HCH2  0   0.201   2.2367   4.1395  -0.1373
 GV2  H6   H  HCH2  0   0.238   1.8465   3.7976  -1.8242
 GV2  H7   H  HCH2  0   0.241   1.5118   1.8093  -0.3280
 GV2  H8   H  HCH2  0   0.230   2.6814   1.4904  -1.6039
 GV2  H9   H  HCH1  0   0.251   3.3066   2.2200   1.2866
 GV2  H10  H  HNH1  0   0.403   4.1568  -0.2548  -0.0599
 GV2  H11  H  HCR6  0   0.282   5.3247  -1.5856   1.7766
 GV2  H12  H  HCR6  0   0.270   5.6911  -3.9783   2.2590
 GV2  H13  H  HCR6  0   0.277   1.6591  -4.7671   2.1137
 GV2  H14  H  HNH1  0   0.405   0.1273  -2.7659   2.1903
 GV2  H15  H  HCR6  0   0.273  -1.4490  -1.0780   1.6355
 GV2  H16  H  HCR6  0   0.278   1.9739  -1.9077  -0.8300
 GV2  H17  H  HCR6  0   0.273   1.1688   0.3283  -4.7023
 GV2  H18  H  HCR6  0   0.270  -1.0544   1.4321  -4.4158
 GV2  H19  H  HCR6  0   0.265  -3.7407  -1.3726   0.5592
 GV2  H20  H  HCH3  0   0.253  -5.8354  -1.9028   2.2799
 GV2  H21  H  HCH3  0   0.265  -7.5108  -1.7062   1.7570
 GV2  H22  H  HCH3  0   0.253  -6.2826  -2.2086   0.5941
 GV2  H23  H  HCR5  0   0.284  -8.1509   0.6225   1.6120
 GV2  H24  H  HCR5  0   0.248  -7.0751   2.9770   0.8823
 GV2  H25  H  HCR6  0   0.246  -4.2597   3.5512  -0.0942
 GV2  H26  H  HCR6  0   0.237  -2.1308   2.4414  -0.5850

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
 GV2  NAZ  CAY  aromatic  1.326  0.020  1.326
 GV2  NAZ  CBA  aromatic  1.323  0.020  1.323
 GV2  CAY  CAX  aromatic  1.387  0.020  1.387
 GV2  CBA  CAV  aromatic  1.395  0.020  1.395
 GV2  CAX  CAW  aromatic  1.388  0.020  1.388
 GV2  CAV  CAW  aromatic  1.399  0.020  1.399
 GV2  CAV  NAQ  single    1.388  0.020  1.388
 GV2  CAW  CBB  single    1.502  0.020  1.502
 GV2  NAQ  CAA  single    1.376  0.020  1.376
 GV2  CBB  NBD  single    1.340  0.020  1.340
 GV2  CBB  OBC  double    1.220  0.020  1.220
 GV2  CAF  CAA  aromatic  1.376  0.020  1.376
 GV2  CAF  CAE  aromatic  1.404  0.020  1.404
 GV2  NBD  CBE  single    1.449  0.020  1.449
 GV2  CAA  CAB  aromatic  1.419  0.020  1.419
 GV2  NAM  CAE  aromatic  1.354  0.020  1.354
 GV2  NAM  CAN  aromatic  1.304  0.020  1.304
 GV2  CAE  CAD  aromatic  1.419  0.020  1.419
 GV2  CAN  CAO  aromatic  1.411  0.020  1.411
 GV2  CAB  CAC  aromatic  1.370  0.020  1.370
 GV2  CBF  CBE  single    1.524  0.020  1.524
 GV2  CBF  CBG  single    1.522  0.020  1.522
 GV2  CAD  CAC  aromatic  1.427  0.020  1.427
 GV2  CAD  NAP  aromatic  1.346  0.020  1.346
 GV2  CAO  NAP  aromatic  1.306  0.020  1.306
 GV2  CAC  CAG  single    1.477  0.020  1.477
 GV2  CAL  CAG  aromatic  1.412  0.020  1.412
 GV2  CAL  CAK  aromatic  1.378  0.020  1.378
 GV2  CBE  CBJ  single    1.527  0.020  1.527
 GV2  CAG  CAH  aromatic  1.387  0.020  1.387
 GV2  CBJ  CBI  single    1.521  0.020  1.521
 GV2  CAK  CAJ  aromatic  1.400  0.020  1.400
 GV2  CBG  OBH  single    1.410  0.020  1.410
 GV2  OBH  CBI  single    1.411  0.020  1.411
 GV2  CAH  CAI  aromatic  1.392  0.020  1.392
 GV2  CAJ  CAI  aromatic  1.412  0.020  1.412
 GV2  CAJ  CAR  aromatic  1.427  0.020  1.427
 GV2  CAI  NAT  aromatic  1.366  0.020  1.366
 GV2  CAR  CAS  aromatic  1.366  0.020  1.366
 GV2  NAT  CAS  aromatic  1.367  0.020  1.367
 GV2  NAT  CAU  single    1.442  0.020  1.442
 GV2  CBF  H1   single    0.970  0.020  1.090
 GV2  CBF  H2   single    0.970  0.020  1.090
 GV2  CBG  H3   single    0.970  0.020  1.090
 GV2  CBG  H4   single    0.970  0.020  1.090
 GV2  CBI  H5   single    0.970  0.020  1.090
 GV2  CBI  H6   single    0.970  0.020  1.090
 GV2  CBJ  H7   single    0.970  0.020  1.090
 GV2  CBJ  H8   single    0.970  0.020  1.090
 GV2  CBE  H9   single    0.970  0.020  1.090
 GV2  NBD  H10  single    0.860  0.020  1.020
 GV2  CAX  H11  single    0.930  0.020  1.080
 GV2  CAY  H12  single    0.930  0.020  1.080
 GV2  CBA  H13  single    0.930  0.020  1.080
 GV2  NAQ  H14  single    0.860  0.020  1.020
 GV2  CAB  H15  single    0.930  0.020  1.080
 GV2  CAF  H16  single    0.930  0.020  1.080
 GV2  CAN  H17  single    0.930  0.020  1.080
 GV2  CAO  H18  single    0.930  0.020  1.080
 GV2  CAH  H19  single    0.930  0.020  1.080
 GV2  CAU  H20  single    0.970  0.020  1.090
 GV2  CAU  H21  single    0.970  0.020  1.090
 GV2  CAU  H22  single    0.970  0.020  1.090
 GV2  CAS  H23  single    0.930  0.020  1.080
 GV2  CAR  H24  single    0.930  0.020  1.080
 GV2  CAK  H25  single    0.930  0.020  1.080
 GV2  CAL  H26  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
 GV2  H2   CBF  H1   107.46  3.000
 GV2  H2   CBF  CBE  110.51  3.000
 GV2  H1   CBF  CBE  109.83  3.000
 GV2  H2   CBF  CBG  109.35  3.000
 GV2  H1   CBF  CBG  109.77  3.000
 GV2  CBE  CBF  CBG  109.88  3.000
 GV2  H4   CBG  H3   107.39  3.000
 GV2  H4   CBG  OBH  107.14  3.000
 GV2  H3   CBG  OBH  110.30  3.000
 GV2  H4   CBG  CBF  110.48  3.000
 GV2  H3   CBG  CBF  109.30  3.000
 GV2  OBH  CBG  CBF  112.11  3.000
 GV2  CBI  OBH  CBG  111.96  3.000
 GV2  H6   CBI  H5   107.27  3.000
 GV2  H6   CBI  CBJ  110.55  3.000
 GV2  H5   CBI  CBJ  109.56  3.000
 GV2  H6   CBI  OBH  107.09  3.000
 GV2  H5   CBI  OBH  110.33  3.000
 GV2  CBJ  CBI  OBH  111.91  3.000
 GV2  H8   CBJ  H7   107.22  3.000
 GV2  H8   CBJ  CBE  109.46  3.000
 GV2  H7   CBJ  CBE  110.37  3.000
 GV2  H8   CBJ  CBI  110.00  3.000
 GV2  H7   CBJ  CBI  109.54  3.000
 GV2  CBE  CBJ  CBI  110.21  3.000
 GV2  H9   CBE  NBD  107.28  3.000
 GV2  H9   CBE  CBJ  108.74  3.000
 GV2  NBD  CBE  CBJ  112.16  3.000
 GV2  H9   CBE  CBF  108.67  3.000
 GV2  CBJ  CBE  CBF  109.62  3.000
 GV2  NBD  CBE  CBF  110.27  3.000
 GV2  H10  NBD  CBB  118.39  3.000
 GV2  H10  NBD  CBE  117.33  3.000
 GV2  CBB  NBD  CBE  123.65  3.000
 GV2  CAW  CBB  OBC  120.60  3.000
 GV2  OBC  CBB  NBD  124.47  3.000
 GV2  CAW  CBB  NBD  114.86  3.000
 GV2  CAV  CAW  CAX  118.04  3.000
 GV2  CAV  CAW  CBB  121.63  3.000
 GV2  CAX  CAW  CBB  120.01  3.000
 GV2  H11  CAX  CAY  119.68  3.000
 GV2  H11  CAX  CAW  120.82  3.000
 GV2  CAY  CAX  CAW  119.44  3.000
 GV2  H12  CAY  NAZ  117.04  3.000
 GV2  H12  CAY  CAX  120.24  3.000
 GV2  NAZ  CAY  CAX  122.72  3.000
 GV2  CBA  NAZ  CAY  118.11  3.000
 GV2  H13  CBA  CAV  119.04  3.000
 GV2  H13  CBA  NAZ  117.01  3.000
 GV2  CAV  CBA  NAZ  123.95  3.000
 GV2  NAQ  CAV  CBA  119.86  3.000
 GV2  NAQ  CAV  CAW  122.46  3.000
 GV2  CBA  CAV  CAW  117.67  3.000
 GV2  H14  NAQ  CAA  117.31  3.000
 GV2  H14  NAQ  CAV  117.28  3.000
 GV2  CAA  NAQ  CAV  124.82  3.000
 GV2  CAF  CAA  CAB  119.44  3.000
 GV2  CAB  CAA  NAQ  117.75  3.000
 GV2  CAF  CAA  NAQ  122.80  3.000
 GV2  H15  CAB  CAC  119.23  3.000
 GV2  H15  CAB  CAA  118.25  3.000
 GV2  CAC  CAB  CAA  122.49  3.000
 GV2  H16  CAF  CAE  118.02  3.000
 GV2  H16  CAF  CAA  122.30  3.000
 GV2  CAE  CAF  CAA  119.67  3.000
 GV2  CAD  CAE  NAM  120.39  3.000
 GV2  CAD  CAE  CAF  120.89  3.000
 GV2  NAM  CAE  CAF  118.71  3.000
 GV2  CAN  NAM  CAE  117.34  3.000
 GV2  H17  CAN  CAO  120.00  3.000
 GV2  H17  CAN  NAM  117.82  3.000
 GV2  CAO  CAN  NAM  122.18  3.000
 GV2  H18  CAO  NAP  118.08  3.000
 GV2  H18  CAO  CAN  120.23  3.000
 GV2  NAP  CAO  CAN  121.69  3.000
 GV2  CAD  NAP  CAO  117.68  3.000
 GV2  CAC  CAD  NAP  120.29  3.000
 GV2  NAP  CAD  CAE  120.72  3.000
 GV2  CAC  CAD  CAE  118.97  3.000
 GV2  CAG  CAC  CAD  121.66  3.000
 GV2  CAG  CAC  CAB  119.80  3.000
 GV2  CAD  CAC  CAB  118.54  3.000
 GV2  CAL  CAG  CAH  120.03  3.000
 GV2  CAH  CAG  CAC  119.19  3.000
 GV2  CAL  CAG  CAC  120.72  3.000
 GV2  H19  CAH  CAI  121.32  3.000
 GV2  H19  CAH  CAG  120.52  3.000
 GV2  CAI  CAH  CAG  118.16  3.000
 GV2  CAJ  CAI  NAT  107.97  3.000
 GV2  NAT  CAI  CAH  129.68  3.000
 GV2  CAJ  CAI  CAH  122.34  3.000
 GV2  CAS  NAT  CAU  126.18  3.000
 GV2  CAU  NAT  CAI  125.27  3.000
 GV2  CAS  NAT  CAI  108.55  3.000
 GV2  H22  CAU  H21  108.36  3.000
 GV2  H22  CAU  H20  108.65  3.000
 GV2  H21  CAU  H20  108.47  3.000
 GV2  H22  CAU  NAT  110.95  3.000
 GV2  H21  CAU  NAT  109.19  3.000
 GV2  H20  CAU  NAT  111.16  3.000
 GV2  H23  CAS  CAR  129.57  3.000
 GV2  H23  CAS  NAT  120.06  3.000
 GV2  CAR  CAS  NAT  110.37  3.000
 GV2  H24  CAR  CAJ  127.43  3.000
 GV2  H24  CAR  CAS  126.13  3.000
 GV2  CAJ  CAR  CAS  106.44  3.000
 GV2  CAK  CAJ  CAR  134.75  3.000
 GV2  CAR  CAJ  CAI  106.67  3.000
 GV2  CAK  CAJ  CAI  118.58  3.000
 GV2  H25  CAK  CAL  120.12  3.000
 GV2  H25  CAK  CAJ  120.58  3.000
 GV2  CAL  CAK  CAJ  119.30  3.000
 GV2  H26  CAL  CAK  119.28  3.000
 GV2  H26  CAL  CAG  119.12  3.000
 GV2  CAK  CAL  CAG  121.59  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
 GV2  CONST_01  NAZ  CAY  CAX  CAW    0.00   0.0  0
 GV2  CONST_02  NAZ  CBA  CAV  CAW    0.00   0.0  0
 GV2  CONST_03  CBA  NAZ  CAY  CAX    0.00   0.0  0
 GV2  CONST_04  CBA  CAV  CAW  CAX    0.00   0.0  0
 GV2  CONST_05  CAV  CBA  NAZ  CAY    0.00   0.0  0
 GV2  CONST_06  CAV  CAW  CAX  CAY    0.00   0.0  0
 GV2  CONST_07  NAM  CAE  CAF  CAA  180.00   0.0  0
 GV2  CONST_08  CAD  CAE  CAF  CAA    0.00   0.0  0
 GV2  CONST_09  CAD  CAC  CAB  CAA    0.00   0.0  0
 GV2  CONST_10  CAG  CAC  CAB  CAA  180.00   0.0  0
 GV2  CONST_11  CAE  CAF  CAA  CAB    0.00   0.0  0
 GV2  CONST_12  CAE  CAD  CAC  CAB    0.00   0.0  0
 GV2  CONST_13  NAP  CAD  CAC  CAB  180.00   0.0  0
 GV2  CONST_16  CAC  CAB  CAA  CAF    0.00   0.0  0
 GV2  CONST_17  CAN  NAM  CAE  CAF  180.00   0.0  0
 GV2  CONST_18  CAC  CAD  CAE  CAF    0.00   0.0  0
 GV2  CONST_19  NAP  CAD  CAE  CAF  180.00   0.0  0
 GV2  CONST_20  CAO  CAN  NAM  CAE    0.00   0.0  0
 GV2  CONST_21  CAG  CAC  CAD  CAE  180.00   0.0  0
 GV2  CONST_22  CAO  NAP  CAD  CAE    0.00   0.0  0
 GV2  CONST_23  CAC  CAD  CAE  NAM  180.00   0.0  0
 GV2  CONST_24  NAP  CAD  CAE  NAM    0.00   0.0  0
 GV2  CONST_25  NAP  CAO  CAN  NAM    0.00   0.0  0
 GV2  CONST_26  CAD  CAE  NAM  CAN    0.00   0.0  0
 GV2  CONST_27  CAD  NAP  CAO  CAN    0.00   0.0  0
 GV2  CONST_28  CAC  CAD  NAP  CAO  180.00   0.0  0
 GV2  CONST_29  CAG  CAC  CAD  NAP    0.00   0.0  0
 GV2  CONST_32  CAK  CAL  CAG  CAC  180.00   0.0  0
 GV2  CONST_33  CAI  CAH  CAG  CAC  180.00   0.0  0
 GV2  CONST_34  CAJ  CAK  CAL  CAG    0.00   0.0  0
 GV2  CONST_35  CAJ  CAI  CAH  CAG    0.00   0.0  0
 GV2  CONST_36  NAT  CAI  CAH  CAG  180.00   0.0  0
 GV2  CONST_37  CAK  CAL  CAG  CAH    0.00   0.0  0
 GV2  CONST_38  CAK  CAJ  CAI  CAH    0.00   0.0  0
 GV2  CONST_39  CAR  CAJ  CAI  CAH  180.00   0.0  0
 GV2  CONST_40  CAS  NAT  CAI  CAH  180.00   0.0  0
 GV2  CONST_41  CAL  CAG  CAH  CAI    0.00   0.0  0
 GV2  CONST_42  CAL  CAK  CAJ  CAI    0.00   0.0  0
 GV2  CONST_43  CAS  CAR  CAJ  CAI    0.00   0.0  0
 GV2  CONST_44  CAR  CAS  NAT  CAI    0.00   0.0  0
 GV2  CONST_45  CAK  CAJ  CAI  NAT  180.00   0.0  0
 GV2  CONST_46  CAR  CAJ  CAI  NAT    0.00   0.0  0
 GV2  CONST_47  CAJ  CAR  CAS  NAT    0.00   0.0  0
 GV2  CONST_48  CAK  CAJ  CAR  CAS  180.00   0.0  0
 GV2  CONST_49  CAJ  CAI  NAT  CAS    0.00   0.0  0
 GV2  CONST_50  CAL  CAK  CAJ  CAR  180.00   0.0  0
 GV2  CONST_51  CAY  CAX  CAW  CBB  180.00   0.0  0
 GV2  CONST_52  CBA  CAV  CAW  CBB  180.00   0.0  0
 GV2  CONST_53  NAQ  CAV  CAW  CAX  180.00   0.0  0
 GV2  CONST_54  NAQ  CAV  CBA  NAZ  180.00   0.0  0
 GV2  CONST_55  CAE  CAF  CAA  NAQ  180.00   0.0  0
 GV2  CONST_56  CAC  CAB  CAA  NAQ  180.00   0.0  0
 GV2  CONST_57  CAU  NAT  CAI  CAH    0.00   0.0  0
 GV2  CONST_58  CAJ  CAI  NAT  CAU  180.00   0.0  0
 GV2  CONST_59  CAR  CAS  NAT  CAU  180.00   0.0  0
 GV2  CONST_60  H12  CAY  CAX  CAW  180.00   0.0  0
 GV2  CONST_61  H13  CBA  CAV  CAW  180.00   0.0  0
 GV2  CONST_62  H11  CAX  CAY  NAZ  180.00   0.0  0
 GV2  CONST_63  H16  CAF  CAA  CAB  180.00   0.0  0
 GV2  CONST_64  H15  CAB  CAA  CAF  180.00   0.0  0
 GV2  CONST_65  H17  CAN  NAM  CAE  180.00   0.0  0
 GV2  CONST_66  H18  CAO  CAN  NAM  180.00   0.0  0
 GV2  CONST_67  H26  CAL  CAG  CAC    0.00   0.0  0
 GV2  CONST_68  H19  CAH  CAG  CAC    0.00   0.0  0
 GV2  CONST_69  H25  CAK  CAL  CAG  180.00   0.0  0
 GV2  CONST_70  H24  CAR  CAJ  CAI  180.00   0.0  0
 GV2  CONST_71  H23  CAS  NAT  CAI  180.00   0.0  0
 GV2  CONST_72  CAW  CBB  NBD  CBE  180.00   0.0  0
 GV2  CONST_73  OBC  CBB  NBD  CBE    0.00   0.0  0
 GV2  CONST_74  H10  NBD  CBB  CAW    0.00   0.0  0
 GV2  Var_01    CBJ  CBI  OBH  CBG  -59.81  30.0  1
 GV2  Var_02    CBE  CBF  CBG  OBH  -56.38  30.0  1
 GV2  Var_03    CBE  CBJ  CBI  OBH   55.98  30.0  1
 GV2  Var_04    CAA  NAQ  CAV  CAW   49.17  30.0  2
 GV2  Var_05    CAF  CAA  NAQ  CAV   18.79  30.0  2
 GV2  Var_06    H3   CBG  OBH  CBI  -61.90  30.0  1
 GV2  Var_07    CAX  CAW  CBB  NBD   53.56  30.0  2
 GV2  Var_08    H20  CAU  NAT  CAI   62.74  30.0  2

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
 GV2  chir_01  CBE  NBD  CBF  CBJ  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
 GV2  plan-1  CBB  0.020
 GV2  plan-1  CAW  0.020
 GV2  plan-1  CAX  0.020
 GV2  plan-1  CAY  0.020
 GV2  plan-1  NAZ  0.020
 GV2  plan-1  CBA  0.020
 GV2  plan-1  CAV  0.020
 GV2  plan-1  NAQ  0.020
 GV2  plan-1  H11  0.020
 GV2  plan-1  H12  0.020
 GV2  plan-1  H13  0.020
 GV2  plan-2  CAC  0.020
 GV2  plan-2  CAG  0.020
 GV2  plan-2  CAH  0.020
 GV2  plan-2  CAI  0.020
 GV2  plan-2  NAT  0.020
 GV2  plan-2  CAU  0.020
 GV2  plan-2  CAS  0.020
 GV2  plan-2  CAR  0.020
 GV2  plan-2  CAJ  0.020
 GV2  plan-2  CAK  0.020
 GV2  plan-2  CAL  0.020
 GV2  plan-2  H19  0.020
 GV2  plan-2  H23  0.020
 GV2  plan-2  H24  0.020
 GV2  plan-2  H25  0.020
 GV2  plan-2  H26  0.020
 GV2  plan-3  NAQ  0.020
 GV2  plan-3  CAA  0.020
 GV2  plan-3  CAB  0.020
 GV2  plan-3  CAF  0.020
 GV2  plan-3  CAE  0.020
 GV2  plan-3  NAM  0.020
 GV2  plan-3  CAN  0.020
 GV2  plan-3  CAO  0.020
 GV2  plan-3  NAP  0.020
 GV2  plan-3  CAD  0.020
 GV2  plan-3  CAC  0.020
 GV2  plan-3  CAG  0.020
 GV2  plan-3  H15  0.020
 GV2  plan-3  H16  0.020
 GV2  plan-3  H17  0.020
 GV2  plan-3  H18  0.020
 GV2  plan-4  CBE  0.020
 GV2  plan-4  NBD  0.020
 GV2  plan-4  CBB  0.020
 GV2  plan-4  OBC  0.020
 GV2  plan-4  CAW  0.020
 GV2  plan-4  H10  0.020

