# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version 1.18.1-3865-
#   - file written: Sat Jun 13 21:59:25 2020
#   Inital geometry file: a 167 line input string
#   Ligand name: N-[(4S,5S)-1-[(1S)-cyclohex-3-en-1-yl]-7-ethyl-4-(4-fluorophenyl)-3-methyl-6-oxo-4,5,6,7-tetrahydro-1H-pyrazolo[3,4-b]pyridin-5-yl]-3-methylbenzamide
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CCN1C(=O)[C@@H](NC(=O)c2cccc(C)c2)[C@@H](c3ccc(F)cc3)c4c(C)nn([C@H]5CCC=CC5)c14
#
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
 O37  O37  N-[(4S,5S)-1-[(1S)-cyclohex-3-en-1-yl]-7-ethyl-4-(4-fluorophenyl)-3-methyl-6-oxo-4,5,6,7-tetrahydro-1H-pyrazolo[3,4-b]pyridin-5-yl]-3-methylbenzamide  ligand  67  36  .  2021-08-17  2021-08-17  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_O37
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
 O37  N    N  NH1   0  -0.655   1.9962  -0.3046   0.5023
 O37  CA   C  CH1   0  -0.191   0.5712  -0.3315   0.6151
 O37  C    C  C     0   0.542  -0.0513  -0.8736  -0.6797
 O37  O    O  O     0  -0.440   0.6340  -1.3399  -1.5641
 O37  CB   C  CH1   0  -0.421  -0.0117   1.0450   1.0166
 O37  CG   C  CR6   0   0.143   0.4929   2.1654   0.1336
 O37  CD1  C  CR16  0  -0.290  -0.1319   2.4993  -1.0650
 O37  CD2  C  CR16  0  -0.304   1.6462   2.8601   0.4952
 O37  CE1  C  CR16  0  -0.395   0.3838   3.4862  -1.8925
 O37  CE2  C  CR16  0  -0.396   2.1785   3.8512  -0.3169
 O37  CZ   C  CR6   0   0.519   1.5360   4.1417  -1.5041
 O37  CAA  C  CH3   0  -0.663  -2.1797  -2.6510  -2.2887
 O37  CAH  C  C     0   0.542   2.7795  -1.3318   0.8991
 O37  CAJ  C  CR6   0  -0.023   4.2407  -1.1611   0.6431
 O37  CAK  C  CR16  0  -0.322   5.0248  -2.3077   0.5436
 O37  CAL  C  CR6   0   0.116   6.3921  -2.2315   0.3035
 O37  CAM  C  CR16  0  -0.293   6.9727  -0.9695   0.1874
 O37  CAN  C  CR16  0  -0.227   6.2062   0.1804   0.3040
 O37  CAO  C  CR16  0  -0.308   4.8410   0.0909   0.5293
 O37  CAP  C  CH3   0  -0.721   7.2173  -3.4752   0.1502
 O37  CAY  C  CR5   0  -0.155  -1.4868   0.8511   1.0115
 O37  CAZ  C  CR5   0   0.656  -2.0900  -0.0699   0.1882
 O37  CBC  C  CR5   0   0.247  -2.5315   1.3617   1.7981
 O37  CBD  C  CH3   0  -0.742  -2.4465   2.4098   2.8512
 O37  CBE  C  CH1   0  -0.114  -4.4724  -0.9729   0.0533
 O37  CBF  C  CH2   0  -0.470  -5.5091  -0.2034  -0.7588
 O37  CBG  C  C1    0  -0.231  -6.7170  -1.0470  -1.0350
 O37  CBH  C  C1    0  -0.224  -6.9789  -2.1857  -0.3991
 O37  CBI  C  CH2   0  -0.486  -6.1139  -2.7366   0.6934
 O37  CBJ  C  CH2   0  -0.433  -5.1294  -1.6990   1.2222
 O37  FAV  F  F     0  -0.314   2.0405   5.0965  -2.3013
 O37  NAC  N  NT    0  -0.557  -1.4162  -0.8060  -0.7837
 O37  NBA  N  NR5   0  -0.370  -3.4006  -0.0989   0.5051
 O37  NBB  N  N     0  -0.315  -3.6735   0.7877   1.4753
 O37  OAI  O  O     0  -0.475   2.3369  -2.3311   1.4434
 O37  H    H  HNH1  0   0.407   2.3896   0.3724  -0.1327
 O37  HA   H  HCH1  0   0.322   0.3073  -1.0314   1.4135
 O37  HB   H  HCH1  0   0.289   0.3289   1.2356   2.0379
 O37  HD1  H  HCR6  0   0.265  -1.0472   2.0024  -1.3612
 O37  HD2  H  HCR6  0   0.274   2.1378   2.6298   1.4330
 O37  HE1  H  HCR6  0   0.283  -0.1067   3.7434  -2.8223
 O37  HE2  H  HCR6  0   0.283   3.0728   4.3865  -0.0264
 O37  HAC  H  HCH3  0   0.246  -1.2163  -3.1567  -2.3090
 O37  HAA  H  HCH3  0   0.231  -2.7853  -3.1157  -1.5104
 O37  HAB  H  HCH3  0   0.244  -2.6698  -2.8287  -3.2458
 O37  HAD  H  HCH2  0   0.276  -1.4016  -0.7318  -2.8668
 O37  HAE  H  HCH2  0   0.266  -2.9796  -0.6491  -2.1439
 O37  HAK  H  HCR6  0   0.253   4.5583  -3.2794   0.6509
 O37  HAM  H  HCR6  0   0.257   8.0388  -0.8849   0.0132
 O37  HAN  H  HCR6  0   0.263   6.6753   1.1524   0.2278
 O37  HAO  H  HCR6  0   0.248   4.2687   1.0028   0.6484
 O37  HAR  H  HCH3  0   0.252   7.2954  -3.7611  -0.9006
 O37  HAP  H  HCH3  0   0.246   8.2312  -3.3300   0.5218
 O37  HAQ  H  HCH3  0   0.247   6.7776  -4.3170   0.6838
 O37  HBD  H  HCH3  0   0.249  -2.2047   3.3841   2.4234
 O37  HE3  H  HCH3  0   0.251  -3.3909   2.5015   3.3851
 O37  HE4  H  HCH3  0   0.246  -1.6670   2.1755   3.5776
 O37  H2   H  HCH1  0   0.262  -4.0137  -1.7303  -0.5814
 O37  HBF  H  HCH2  0   0.255  -5.7956   0.7048  -0.2184
 O37  H3   H  HCH2  0   0.252  -5.0707   0.1341  -1.7027
 O37  HBG  H  H     0   0.243  -7.3930  -0.6939  -1.8059
 O37  HBH  H  H     0   0.241  -7.8601  -2.7559  -0.6729
 O37  HBI  H  HCH2  0   0.250  -6.7396  -3.0992   1.5127
 O37  H4   H  HCH2  0   0.241  -5.5775  -3.6187   0.3255
 O37  HBJ  H  HCH2  0   0.249  -4.3691  -2.1793   1.8409
 O37  H5   H  HCH2  0   0.241  -5.6536  -0.9760   1.8504
 O37  CAB  C  CH2   0  -0.362  -2.0195  -1.1569  -2.0752

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
 O37  CBH  CBI  single    1.498  0.020  1.498
 O37  CBH  CBG  double    1.330  0.020  1.330
 O37  CBI  CBJ  single    1.525  0.020  1.525
 O37  CBG  CBF  single    1.499  0.020  1.499
 O37  CBJ  CBE  single    1.525  0.020  1.525
 O37  CBE  CBF  single    1.525  0.020  1.525
 O37  CBE  NBA  single    1.455  0.020  1.455
 O37  NBB  CBC  aromatic  1.318  0.020  1.318
 O37  NBB  NBA  aromatic  1.342  0.020  1.342
 O37  CBD  CBC  single    1.488  0.020  1.488
 O37  CBC  CAY  aromatic  1.404  0.020  1.404
 O37  NBA  CAZ  aromatic  1.349  0.020  1.349
 O37  CAZ  CAY  aromatic  1.375  0.020  1.375
 O37  CAZ  NAC  single    1.393  0.020  1.393
 O37  CAY  CB   single    1.488  0.020  1.488
 O37  CAA  CAB  single    1.518  0.020  1.518
 O37  CAB  NAC  single    1.468  0.020  1.468
 O37  NAC  C    single    1.370  0.020  1.370
 O37  CG   CB   single    1.513  0.020  1.513
 O37  CG   CD2  aromatic  1.394  0.020  1.394
 O37  CG   CD1  aromatic  1.392  0.020  1.392
 O37  CB   CA   single    1.548  0.020  1.548
 O37  CD2  CE2  aromatic  1.388  0.020  1.388
 O37  CE2  CZ   aromatic  1.381  0.020  1.381
 O37  CD1  CE1  aromatic  1.387  0.020  1.387
 O37  CZ   CE1  aromatic  1.381  0.020  1.381
 O37  CZ   FAV  single    1.342  0.020  1.342
 O37  C    CA   single    1.536  0.020  1.536
 O37  C    O    double    1.212  0.020  1.212
 O37  CA   N    single    1.430  0.020  1.430
 O37  OAI  CAH  double    1.221  0.020  1.221
 O37  N    CAH  single    1.351  0.020  1.351
 O37  CAH  CAJ  single    1.493  0.020  1.493
 O37  CAJ  CAK  aromatic  1.393  0.020  1.393
 O37  CAJ  CAO  aromatic  1.393  0.020  1.393
 O37  CAK  CAL  aromatic  1.390  0.020  1.390
 O37  CAO  CAN  aromatic  1.387  0.020  1.387
 O37  CAL  CAP  single    1.500  0.020  1.500
 O37  CAL  CAM  aromatic  1.394  0.020  1.394
 O37  CAN  CAM  aromatic  1.387  0.020  1.387
 O37  N    H    single    0.860  0.020  1.020
 O37  CA   HA   single    0.970  0.020  1.090
 O37  CB   HB   single    0.970  0.020  1.090
 O37  CD1  HD1  single    0.930  0.020  1.080
 O37  CD2  HD2  single    0.930  0.020  1.080
 O37  CE1  HE1  single    0.930  0.020  1.080
 O37  CE2  HE2  single    0.930  0.020  1.080
 O37  CAA  HAC  single    0.970  0.020  1.090
 O37  CAA  HAA  single    0.970  0.020  1.090
 O37  CAA  HAB  single    0.970  0.020  1.090
 O37  CAB  HAD  single    0.970  0.020  1.090
 O37  CAB  HAE  single    0.970  0.020  1.090
 O37  CAK  HAK  single    0.930  0.020  1.080
 O37  CAM  HAM  single    0.930  0.020  1.080
 O37  CAN  HAN  single    0.930  0.020  1.080
 O37  CAO  HAO  single    0.930  0.020  1.080
 O37  CAP  HAR  single    0.970  0.020  1.090
 O37  CAP  HAP  single    0.970  0.020  1.090
 O37  CAP  HAQ  single    0.970  0.020  1.090
 O37  CBD  HBD  single    0.970  0.020  1.090
 O37  CBD  HE3  single    0.970  0.020  1.090
 O37  CBD  HE4  single    0.970  0.020  1.090
 O37  CBE  H2   single    0.970  0.020  1.090
 O37  CBF  HBF  single    0.970  0.020  1.090
 O37  CBF  H3   single    0.970  0.020  1.090
 O37  CBG  HBG  single    0.930  0.020  1.080
 O37  CBH  HBH  single    0.930  0.020  1.080
 O37  CBI  HBI  single    0.970  0.020  1.090
 O37  CBI  H4   single    0.970  0.020  1.090
 O37  CBJ  HBJ  single    0.970  0.020  1.090
 O37  CBJ  H5   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
 O37  H    N    CAH  117.98  3.000
 O37  H    N    CA   116.83  3.000
 O37  CAH  N    CA   122.70  3.000
 O37  HA   CA   CB   106.79  3.000
 O37  HA   CA   C    106.97  3.000
 O37  CB   CA   C    112.33  3.000
 O37  HA   CA   N    108.06  3.000
 O37  C    CA   N    110.13  3.000
 O37  CB   CA   N    112.28  3.000
 O37  NAC  C    O    121.78  3.000
 O37  O    C    CA   121.46  3.000
 O37  NAC  C    CA   116.76  3.000
 O37  HB   CB   CAY  109.56  3.000
 O37  HB   CB   CG   108.19  3.000
 O37  CAY  CB   CG   115.16  3.000
 O37  HB   CB   CA   106.26  3.000
 O37  CG   CB   CA   112.43  3.000
 O37  CAY  CB   CA   104.87  3.000
 O37  CD2  CG   CD1  118.36  3.000
 O37  CD1  CG   CB   122.02  3.000
 O37  CD2  CG   CB   119.57  3.000
 O37  HD1  CD1  CE1  118.52  3.000
 O37  HD1  CD1  CG   120.32  3.000
 O37  CE1  CD1  CG   121.15  3.000
 O37  HD2  CD2  CE2  118.97  3.000
 O37  HD2  CD2  CG   119.60  3.000
 O37  CE2  CD2  CG   121.43  3.000
 O37  HE1  CE1  CZ   120.45  3.000
 O37  HE1  CE1  CD1  120.87  3.000
 O37  CZ   CE1  CD1  118.68  3.000
 O37  HE2  CE2  CZ   120.76  3.000
 O37  HE2  CE2  CD2  120.88  3.000
 O37  CZ   CE2  CD2  118.36  3.000
 O37  FAV  CZ   CE2  119.04  3.000
 O37  FAV  CZ   CE1  118.95  3.000
 O37  CE2  CZ   CE1  122.01  3.000
 O37  HAB  CAA  HAA  107.92  3.000
 O37  HAB  CAA  HAC  107.81  3.000
 O37  HAA  CAA  HAC  107.88  3.000
 O37  HAB  CAA  CAB  109.36  3.000
 O37  HAA  CAA  CAB  112.20  3.000
 O37  HAC  CAA  CAB  111.51  3.000
 O37  OAI  CAH  CAJ  121.65  3.000
 O37  CAJ  CAH  N    115.46  3.000
 O37  OAI  CAH  N    122.88  3.000
 O37  CAO  CAJ  CAK  119.44  3.000
 O37  CAO  CAJ  CAH  122.57  3.000
 O37  CAK  CAJ  CAH  117.97  3.000
 O37  HAK  CAK  CAL  119.33  3.000
 O37  HAK  CAK  CAJ  119.28  3.000
 O37  CAL  CAK  CAJ  121.40  3.000
 O37  CAP  CAL  CAM  120.85  3.000
 O37  CAM  CAL  CAK  118.27  3.000
 O37  CAP  CAL  CAK  120.87  3.000
 O37  HAM  CAM  CAN  119.51  3.000
 O37  HAM  CAM  CAL  119.60  3.000
 O37  CAN  CAM  CAL  120.89  3.000
 O37  HAN  CAN  CAO  119.76  3.000
 O37  HAN  CAN  CAM  119.96  3.000
 O37  CAO  CAN  CAM  120.29  3.000
 O37  HAO  CAO  CAN  118.93  3.000
 O37  HAO  CAO  CAJ  121.33  3.000
 O37  CAN  CAO  CAJ  119.71  3.000
 O37  HAQ  CAP  HAP  108.16  3.000
 O37  HAQ  CAP  HAR  107.33  3.000
 O37  HAP  CAP  HAR  107.25  3.000
 O37  HAQ  CAP  CAL  111.62  3.000
 O37  HAP  CAP  CAL  111.50  3.000
 O37  HAR  CAP  CAL  110.77  3.000
 O37  CBC  CAY  CAZ  104.64  3.000
 O37  CAZ  CAY  CB   121.63  3.000
 O37  CBC  CAY  CB   133.51  3.000
 O37  NBA  CAZ  NAC  128.51  3.000
 O37  NAC  CAZ  CAY  124.03  3.000
 O37  NBA  CAZ  CAY  107.46  3.000
 O37  NBB  CBC  CBD  121.96  3.000
 O37  CBD  CBC  CAY  127.60  3.000
 O37  NBB  CBC  CAY  110.43  3.000
 O37  HE4  CBD  HE3  108.14  3.000
 O37  HE4  CBD  HBD  107.13  3.000
 O37  HE3  CBD  HBD  108.02  3.000
 O37  HE4  CBD  CBC  111.14  3.000
 O37  HE3  CBD  CBC  110.90  3.000
 O37  HBD  CBD  CBC  111.34  3.000
 O37  H2   CBE  NBA  106.76  3.000
 O37  H2   CBE  CBJ  107.27  3.000
 O37  NBA  CBE  CBJ  111.43  3.000
 O37  H2   CBE  CBF  109.07  3.000
 O37  NBA  CBE  CBF  111.28  3.000
 O37  CBJ  CBE  CBF  110.83  3.000
 O37  H3   CBF  HBF  105.95  3.000
 O37  H3   CBF  CBG  109.72  3.000
 O37  HBF  CBF  CBG  110.30  3.000
 O37  H3   CBF  CBE  110.04  3.000
 O37  HBF  CBF  CBE  109.48  3.000
 O37  CBG  CBF  CBE  111.21  3.000
 O37  HBG  CBG  CBH  119.73  3.000
 O37  HBG  CBG  CBF  116.75  3.000
 O37  CBH  CBG  CBF  123.52  3.000
 O37  HBH  CBH  CBI  117.37  3.000
 O37  HBH  CBH  CBG  119.29  3.000
 O37  CBI  CBH  CBG  123.34  3.000
 O37  H4   CBI  HBI  105.36  3.000
 O37  H4   CBI  CBJ  110.37  3.000
 O37  HBI  CBI  CBJ  109.60  3.000
 O37  H4   CBI  CBH  109.49  3.000
 O37  HBI  CBI  CBH  109.76  3.000
 O37  CBJ  CBI  CBH  112.04  3.000
 O37  H5   CBJ  HBJ  107.44  3.000
 O37  H5   CBJ  CBI  109.88  3.000
 O37  HBJ  CBJ  CBI  110.29  3.000
 O37  H5   CBJ  CBE  109.43  3.000
 O37  HBJ  CBJ  CBE  110.11  3.000
 O37  CBI  CBJ  CBE  109.65  3.000
 O37  CAZ  NAC  CAB  122.77  3.000
 O37  CAB  NAC  C    117.67  3.000
 O37  CAZ  NAC  C    117.05  3.000
 O37  NBB  NBA  CBE  118.13  3.000
 O37  NBB  NBA  CAZ  110.69  3.000
 O37  CBE  NBA  CAZ  130.98  3.000
 O37  NBA  NBB  CBC  106.76  3.000
 O37  HAE  CAB  HAD  105.80  3.000
 O37  HAE  CAB  NAC  107.85  3.000
 O37  HAD  CAB  NAC  108.21  3.000
 O37  HAE  CAB  CAA  110.94  3.000
 O37  HAD  CAB  CAA  109.96  3.000
 O37  NAC  CAB  CAA  113.73  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
 O37  CONST_01  CZ   CE2  CD2  CG      0.00   0.0  0
 O37  CONST_02  CZ   CE1  CD1  CG      0.00   0.0  0
 O37  CONST_03  CE2  CD2  CG   CD1     0.00   0.0  0
 O37  CONST_04  CE2  CZ   CE1  CD1     0.00   0.0  0
 O37  CONST_05  CE1  CD1  CG   CD2     0.00   0.0  0
 O37  CONST_06  CE1  CZ   CE2  CD2     0.00   0.0  0
 O37  CONST_07  CAM  CAL  CAK  CAJ     0.00   0.0  0
 O37  CONST_08  CAM  CAN  CAO  CAJ     0.00   0.0  0
 O37  CONST_09  CAN  CAO  CAJ  CAK     0.00   0.0  0
 O37  CONST_10  CAN  CAM  CAL  CAK     0.00   0.0  0
 O37  CONST_11  CAO  CAJ  CAK  CAL     0.00   0.0  0
 O37  CONST_12  CAO  CAN  CAM  CAL     0.00   0.0  0
 O37  CONST_13  NBA  NBB  CBC  CAY     0.00   0.0  0
 O37  CONST_14  NBB  NBA  CAZ  CAY     0.00   0.0  0
 O37  CONST_15  CBC  NBB  NBA  CAZ     0.00   0.0  0
 O37  CONST_16  NBB  CBC  CAY  CAZ     0.00   0.0  0
 O37  CONST_17  NBA  CAZ  CAY  CBC     0.00   0.0  0
 O37  CONST_18  CE2  CD2  CG   CB    180.00   0.0  0
 O37  CONST_19  CE1  CD1  CG   CB    180.00   0.0  0
 O37  CONST_20  CBE  NBA  CAZ  CAY   180.00   0.0  0
 O37  CONST_21  CBE  NBA  NBB  CBC   180.00   0.0  0
 O37  CONST_22  NAC  CAZ  NBA  CBE     0.00   0.0  0
 O37  CONST_23  CAZ  NAC  C    CA      0.00   0.0  0
 O37  CONST_24  CBD  CBC  CAY  CB      0.00   0.0  0
 O37  CONST_25  FAV  CZ   CE1  CD1   180.00   0.0  0
 O37  CONST_26  FAV  CZ   CE2  CD2   180.00   0.0  0
 O37  CONST_27  CAL  CAK  CAJ  CAH   180.00   0.0  0
 O37  CONST_28  CAN  CAO  CAJ  CAH   180.00   0.0  0
 O37  CONST_29  CAP  CAL  CAK  CAJ   180.00   0.0  0
 O37  CONST_30  CAP  CAL  CAM  CAN   180.00   0.0  0
 O37  CONST_31  CBD  CBC  CAY  CAZ   180.00   0.0  0
 O37  CONST_32  NBA  NBB  CBC  CBD   180.00   0.0  0
 O37  CONST_33  CAB  NAC  C    CA    180.00   0.0  0
 O37  CONST_34  CAZ  NAC  C    O     180.00   0.0  0
 O37  CONST_35  HD2  CD2  CG   CB      0.00   0.0  0
 O37  CONST_36  HD1  CD1  CG   CB      0.00   0.0  0
 O37  CONST_37  HE2  CE2  CD2  CG    180.00   0.0  0
 O37  CONST_38  HE1  CE1  CD1  CG    180.00   0.0  0
 O37  CONST_39  HAN  CAN  CAO  CAJ   180.00   0.0  0
 O37  CONST_40  HAO  CAO  CAJ  CAK   180.00   0.0  0
 O37  CONST_41  HAM  CAM  CAL  CAK   180.00   0.0  0
 O37  CONST_42  HAK  CAK  CAL  CAM   180.00   0.0  0
 O37  CONST_43  CAJ  CAH  N    CA    180.00   0.0  0
 O37  CONST_44  CAB  NAC  C    O       0.00   0.0  0
 O37  CONST_45  OAI  CAH  N    CA      0.00   0.0  0
 O37  Var_01    NBA  CAZ  NAC  C    -162.80  30.0  1
 O37  Var_02    CBH  CBI  CBJ  CBE   -45.53  30.0  1
 O37  Var_03    CBH  CBG  CBF  CBE    14.49  30.0  1
 O37  Var_04    CBI  CBH  CBG  CBF     1.71  30.0  1
 O37  Var_05    CBJ  CBI  CBH  CBG    14.39  30.0  1
 O37  Var_06    CAK  CAJ  CAH  N    -156.20  30.0  2
 O37  Var_07    CAA  CAB  NAC  C      81.52  30.0  1
 O37  Var_08    HAR  CAP  CAL  CAK    92.87  30.0  2
 O37  Var_09    HBD  CBD  CBC  CAY    67.53  30.0  2
 O37  Var_10    HAC  CAA  CAB  NAC   -63.21  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
 O37  chir_01  CA   CB   C    N    negativ
 O37  chir_02  CB   CA   CG   CAY  negativ
 O37  chir_03  CBE  NBA  CBF  CBJ  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
 O37  plan-1  CB   0.020
 O37  plan-1  CG   0.020
 O37  plan-1  CD1  0.020
 O37  plan-1  CD2  0.020
 O37  plan-1  CE1  0.020
 O37  plan-1  CE2  0.020
 O37  plan-1  CZ   0.020
 O37  plan-1  FAV  0.020
 O37  plan-1  HD1  0.020
 O37  plan-1  HD2  0.020
 O37  plan-1  HE1  0.020
 O37  plan-1  HE2  0.020
 O37  plan-2  CAH  0.020
 O37  plan-2  CAJ  0.020
 O37  plan-2  CAK  0.020
 O37  plan-2  CAL  0.020
 O37  plan-2  CAM  0.020
 O37  plan-2  CAN  0.020
 O37  plan-2  CAO  0.020
 O37  plan-2  CAP  0.020
 O37  plan-2  HAK  0.020
 O37  plan-2  HAM  0.020
 O37  plan-2  HAN  0.020
 O37  plan-2  HAO  0.020
 O37  plan-3  CB   0.020
 O37  plan-3  CAY  0.020
 O37  plan-3  CAZ  0.020
 O37  plan-3  CBC  0.020
 O37  plan-3  CBD  0.020
 O37  plan-3  CBE  0.020
 O37  plan-3  NAC  0.020
 O37  plan-3  NBA  0.020
 O37  plan-3  NBB  0.020
 O37  plan-4  N    0.020
 O37  plan-4  CA   0.020
 O37  plan-4  CAH  0.020
 O37  plan-4  CAJ  0.020
 O37  plan-4  OAI  0.020
 O37  plan-4  H    0.020
 O37  plan-5  CA   0.020
 O37  plan-5  C    0.020
 O37  plan-5  O    0.020
 O37  plan-5  CAZ  0.020
 O37  plan-5  NAC  0.020
 O37  plan-5  CAB  0.020

