# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version 1.18.1-3865-
#   - file written: Mon Jun 15 22:04:34 2020
#   Inital geometry file: a 169 line input string
#   Ligand name: (2~{S},4~{R})-1-[(2~{S})-2-(cyclobutylcarbonylamino)-3,3-dimethyl-butanoyl]-~{N}-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]-4-oxidanyl-pyrrolidine-2-carboxamide
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: Cc1ncsc1c2ccc(CNC(=O)[C@@H]3C[C@@H](O)CN3C(=O)[C@@H](NC(=O)C4CCC4)C(C)(C)C)cc2
#
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
 9BH  9BH  (2~{S},4~{R})-1-[(2~{S})-2-(cyclobutylcarbonylamino)-3,3-dimethyl-butanoyl]-~{N}-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]-4-oxidanyl-pyrrolidine-2-carboxamide  ligand  72  36  .  2022-09-16  2023-02-02
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as OK (reasonable std)
;

data_comp_9BH
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
 9BH  CAO  C  C     0  -0.445  -7.0691  -2.4866  -1.6543
 9BH  CAN  C  C     0  -0.441  -8.1055  -1.7257  -2.5017
 9BH  CAP  C  C     0  -0.428  -6.9459  -1.0563  -3.2624
 9BH  CBF  C  C     0  -0.416  -5.9726  -1.5036  -2.1557
 9BH  CAX  C  C     0   0.578  -5.6762  -0.4458  -1.1221
 9BH  OAE  O  O     0  -0.490  -6.3728   0.5483  -0.9719
 9BH  NAV  N  NH1   0  -0.639  -4.6105  -0.7212  -0.3431
 9BH  CBH  C  CH1   0  -0.171  -4.1734   0.1139   0.7485
 9BH  CBJ  C  CT    0  -0.088  -4.4021  -0.5478   2.1397
 9BH  CAD  C  CH3   0  -0.669  -4.0257   0.4446   3.2417
 9BH  CAB  C  CH3   0  -0.648  -5.8909  -0.8768   2.2687
 9BH  CAC  C  CH3   0  -0.650  -3.5917  -1.8320   2.3187
 9BH  CAZ  C  C     0   0.592  -2.7093   0.4621   0.5022
 9BH  OAG  O  O     0  -0.497  -1.9250  -0.4051   0.1325
 9BH  N    N  NR5   0  -0.475  -2.2944   1.7213   0.7025
 9BH  CD2  C  CH2   0  -0.303  -3.0822   2.9133   0.9844
 9BH  CG   C  CR15  0  -0.000  -2.1940   4.0356   0.4575
 9BH  OD1  O  OH1   0  -0.667  -2.2540   4.1464  -0.9448
 9BH  CB   C  CH2   0  -0.495  -0.8094   3.5313   0.8286
 9BH  CA   C  CR15  0  -0.174  -0.8836   2.0271   0.5342
 9BH  C    C  C     0   0.573  -0.0380   1.2255   1.5164
 9BH  O    O  O     0  -0.490  -0.3864   1.0596   2.6752
 9BH  NAU  N  NH1   0  -0.633   1.1327   0.7909   1.0357
 9BH  CAQ  C  CH2   0  -0.320   2.0498   0.0097   1.8454
 9BH  CBA  C  CR6   0   0.043   3.3297  -0.2270   1.0954
 9BH  CAI  C  CR16  0  -0.271   4.3983   0.6569   1.2124
 9BH  CAK  C  CR16  0  -0.294   5.5710   0.4504   0.5051
 9BH  CAJ  C  CR16  0  -0.268   3.4639  -1.3232   0.2495
 9BH  CAL  C  CR16  0  -0.292   4.6368  -1.5379  -0.4572
 9BH  CBC  C  CR6   0   0.087   5.7067  -0.6492  -0.3449
 9BH  CBD  C  CR5   0  -0.312   6.9476  -0.8741  -1.0878
 9BH  SAW  S  S2    0   0.224   8.4855  -0.6910  -0.3243
 9BH  CAM  C  CR15  0  -0.222   9.2482  -1.1076  -1.7992
 9BH  NAT  N  N     0  -0.373   8.4406  -1.3624  -2.7753
 9BH  CBB  C  CR5   0   0.323   7.1316  -1.2352  -2.3965
 9BH  CAA  C  CH3   0  -0.745   6.0603  -1.4610  -3.4106
 9BH  H1   H  H     0   0.243  -7.2361  -2.5379  -0.5772
 9BH  H2   H  H     0   0.245  -6.8863  -3.4969  -2.0198
 9BH  H3   H  H     0   0.230  -8.8024  -2.3271  -3.0845
 9BH  H4   H  H     0   0.231  -8.6758  -1.0117  -1.9085
 9BH  H5   H  H     0   0.236  -6.7227  -1.5618  -4.2020
 9BH  H6   H  H     0   0.235  -7.0219   0.0133  -3.4535
 9BH  H7   H  H     0   0.263  -5.0486  -1.9766  -2.4942
 9BH  H8   H  HNH1  0   0.396  -4.0559  -1.5343  -0.5589
 9BH  H9   H  HCH1  0   0.271  -4.7963   1.0071   0.7238
 9BH  H10  H  HCH3  0   0.224  -4.6284   1.3544   3.1835
 9BH  H11  H  HCH3  0   0.235  -4.2132  -0.0001   4.2208
 9BH  H12  H  HCH3  0   0.247  -2.9730   0.7281   3.2076
 9BH  H13  H  HCH3  0   0.232  -6.2040  -1.6469   1.5629
 9BH  H14  H  HCH3  0   0.233  -6.0993  -1.2507   3.2728
 9BH  H15  H  HCH3  0   0.227  -6.5143   0.0042   2.1059
 9BH  H16  H  HCH3  0   0.235  -2.5191  -1.6451   2.3560
 9BH  H17  H  HCH3  0   0.227  -3.8755  -2.3087   3.2588
 9BH  H18  H  HCH3  0   0.221  -3.7807  -2.5554   1.5231
 9BH  H19  H  HCH2  0   0.267  -4.0555   2.8896   0.4939
 9BH  H20  H  HCH2  0   0.251  -3.2446   3.0420   2.0574
 9BH  H21  H  HCR5  0   0.247  -2.4335   4.9844   0.9501
 9BH  H22  H  HOH1  0   0.455  -3.1441   4.4145  -1.1945
 9BH  H23  H  HCH2  0   0.275  -0.0109   4.0236   0.2756
 9BH  H24  H  HCH2  0   0.264  -0.6429   3.7069   1.8926
 9BH  H25  H  HCR5  0   0.278  -0.5702   1.8200  -0.4939
 9BH  H26  H  HNH1  0   0.405   1.3170   0.8696   0.0486
 9BH  H27  H  HCH2  0   0.259   2.2537   0.5421   2.7759
 9BH  H28  H  HCH2  0   0.255   1.5921  -0.9454   2.1178
 9BH  H29  H  HCR6  0   0.260   4.3179   1.5170   1.8659
 9BH  H30  H  HCR6  0   0.259   6.3836   1.1594   0.6082
 9BH  H31  H  HCR6  0   0.260   2.6504  -2.0320   0.1511
 9BH  H32  H  HCR6  0   0.264   4.7252  -2.4181  -1.0808
 9BH  H33  H  HCR5  0   0.302  10.3260  -1.1437  -1.8791
 9BH  H34  H  HCH3  0   0.255   5.8645  -2.5255  -3.5534
 9BH  H35  H  HCH3  0   0.249   5.1237  -0.9894  -3.1200
 9BH  H36  H  HCH3  0   0.258   6.3636  -1.0538  -4.3743

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
 9BH  NAT  CAM  aromatic  1.292  0.020  1.292
 9BH  NAT  CBB  aromatic  1.369  0.020  1.369
 9BH  CAM  SAW  aromatic  1.712  0.020  1.712
 9BH  CAA  CBB  single    1.492  0.020  1.492
 9BH  CBB  CBD  aromatic  1.370  0.020  1.370
 9BH  SAW  CBD  aromatic  1.727  0.020  1.727
 9BH  CBD  CBC  single    1.464  0.020  1.464
 9BH  CBC  CAL  aromatic  1.395  0.020  1.395
 9BH  CBC  CAK  aromatic  1.396  0.020  1.396
 9BH  CAL  CAJ  aromatic  1.386  0.020  1.386
 9BH  CAK  CAI  aromatic  1.385  0.020  1.385
 9BH  CAJ  CBA  aromatic  1.391  0.020  1.391
 9BH  CAI  CBA  aromatic  1.392  0.020  1.392
 9BH  CBA  CAQ  single    1.502  0.020  1.502
 9BH  CAQ  NAU  single    1.452  0.020  1.452
 9BH  NAU  C    single    1.338  0.020  1.338
 9BH  CB   CA   single    1.534  0.020  1.534
 9BH  CB   CG   single    1.520  0.020  1.520
 9BH  C    O    double    1.221  0.020  1.221
 9BH  C    CA   single    1.524  0.020  1.524
 9BH  CA   N    single    1.453  0.020  1.453
 9BH  CG   OD1  single    1.408  0.020  1.408
 9BH  CG   CD2  single    1.525  0.020  1.525
 9BH  N    CD2  single    1.456  0.020  1.456
 9BH  N    CAZ  single    1.341  0.020  1.341
 9BH  OAG  CAZ  double    1.226  0.020  1.226
 9BH  CAZ  CBH  single    1.525  0.020  1.525
 9BH  CAB  CBJ  single    1.530  0.020  1.530
 9BH  CBH  CBJ  single    1.557  0.020  1.557
 9BH  CBH  NAV  single    1.442  0.020  1.442
 9BH  CBJ  CAC  single    1.529  0.020  1.529
 9BH  CBJ  CAD  single    1.530  0.020  1.530
 9BH  NAV  CAX  single    1.349  0.020  1.349
 9BH  CAX  OAE  double    1.223  0.020  1.223
 9BH  CAX  CBF  single    1.508  0.020  1.508
 9BH  CBF  CAP  single    1.540  0.020  1.540
 9BH  CBF  CAO  single    1.556  0.020  1.556
 9BH  CAP  CAN  single    1.540  0.020  1.540
 9BH  CAO  CAN  single    1.540  0.020  1.540
 9BH  CAO  H1   single    0.970  0.020  1.090
 9BH  CAO  H2   single    0.970  0.020  1.090
 9BH  CAN  H3   single    0.970  0.020  1.090
 9BH  CAN  H4   single    0.970  0.020  1.090
 9BH  CAP  H5   single    0.970  0.020  1.090
 9BH  CAP  H6   single    0.970  0.020  1.090
 9BH  CBF  H7   single    0.970  0.020  1.090
 9BH  NAV  H8   single    0.860  0.020  1.020
 9BH  CBH  H9   single    0.970  0.020  1.090
 9BH  CAD  H10  single    0.970  0.020  1.090
 9BH  CAD  H11  single    0.970  0.020  1.090
 9BH  CAD  H12  single    0.970  0.020  1.090
 9BH  CAB  H13  single    0.970  0.020  1.090
 9BH  CAB  H14  single    0.970  0.020  1.090
 9BH  CAB  H15  single    0.970  0.020  1.090
 9BH  CAC  H16  single    0.970  0.020  1.090
 9BH  CAC  H17  single    0.970  0.020  1.090
 9BH  CAC  H18  single    0.970  0.020  1.090
 9BH  CD2  H19  single    0.970  0.020  1.090
 9BH  CD2  H20  single    0.970  0.020  1.090
 9BH  CG   H21  single    0.970  0.020  1.090
 9BH  OD1  H22  single    0.850  0.020  0.980
 9BH  CB   H23  single    0.970  0.020  1.090
 9BH  CB   H24  single    0.970  0.020  1.090
 9BH  CA   H25  single    0.970  0.020  1.090
 9BH  NAU  H26  single    0.860  0.020  1.020
 9BH  CAQ  H27  single    0.970  0.020  1.090
 9BH  CAQ  H28  single    0.970  0.020  1.090
 9BH  CAI  H29  single    0.930  0.020  1.080
 9BH  CAK  H30  single    0.930  0.020  1.080
 9BH  CAJ  H31  single    0.930  0.020  1.080
 9BH  CAL  H32  single    0.930  0.020  1.080
 9BH  CAM  H33  single    0.930  0.020  1.080
 9BH  CAA  H34  single    0.970  0.020  1.090
 9BH  CAA  H35  single    0.970  0.020  1.090
 9BH  CAA  H36  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
 9BH  H2   CAO  H1   108.25  3.000
 9BH  H2   CAO  CBF  111.06  3.000
 9BH  H1   CAO  CBF  117.11  3.000
 9BH  H2   CAO  CAN  112.73  3.000
 9BH  H1   CAO  CAN  117.61  3.000
 9BH  CBF  CAO  CAN   89.12  3.000
 9BH  H4   CAN  H3   108.55  3.000
 9BH  H4   CAN  CAP  112.22  3.000
 9BH  H3   CAN  CAP  117.22  3.000
 9BH  H4   CAN  CAO  112.12  3.000
 9BH  H3   CAN  CAO  116.88  3.000
 9BH  CAP  CAN  CAO   88.85  3.000
 9BH  H6   CAP  H5   108.57  3.000
 9BH  H6   CAP  CBF  117.10  3.000
 9BH  H5   CAP  CBF  110.81  3.000
 9BH  H6   CAP  CAN  117.46  3.000
 9BH  H5   CAP  CAN  112.23  3.000
 9BH  CBF  CAP  CAN   89.69  3.000
 9BH  H7   CBF  CAX  110.48  3.000
 9BH  H7   CBF  CAP  115.97  3.000
 9BH  CAX  CBF  CAP  114.38  3.000
 9BH  H7   CBF  CAO  115.00  3.000
 9BH  CAP  CBF  CAO   88.27  3.000
 9BH  CAX  CBF  CAO  111.15  3.000
 9BH  NAV  CAX  OAE  123.03  3.000
 9BH  OAE  CAX  CBF  122.84  3.000
 9BH  NAV  CAX  CBF  114.08  3.000
 9BH  H8   NAV  CBH  117.55  3.000
 9BH  H8   NAV  CAX  118.43  3.000
 9BH  CBH  NAV  CAX  123.95  3.000
 9BH  H9   CBH  CAZ  110.99  3.000
 9BH  H9   CBH  CBJ  106.54  3.000
 9BH  CAZ  CBH  CBJ  112.47  3.000
 9BH  H9   CBH  NAV  106.52  3.000
 9BH  CBJ  CBH  NAV  112.68  3.000
 9BH  CAZ  CBH  NAV  107.51  3.000
 9BH  CAC  CBJ  CAB  108.98  3.000
 9BH  CAC  CBJ  CAD  109.27  3.000
 9BH  CAB  CBJ  CAD  108.55  3.000
 9BH  CAD  CBJ  CBH  109.37  3.000
 9BH  CAC  CBJ  CBH  112.55  3.000
 9BH  CAB  CBJ  CBH  108.03  3.000
 9BH  H12  CAD  H11  107.44  3.000
 9BH  H12  CAD  H10  108.31  3.000
 9BH  H11  CAD  H10  106.98  3.000
 9BH  H12  CAD  CBJ  112.55  3.000
 9BH  H11  CAD  CBJ  109.85  3.000
 9BH  H10  CAD  CBJ  111.47  3.000
 9BH  H15  CAB  H14  107.74  3.000
 9BH  H15  CAB  H13  108.03  3.000
 9BH  H14  CAB  H13  107.38  3.000
 9BH  H15  CAB  CBJ  111.69  3.000
 9BH  H14  CAB  CBJ  109.69  3.000
 9BH  H13  CAB  CBJ  112.13  3.000
 9BH  H18  CAC  H17  107.05  3.000
 9BH  H18  CAC  H16  108.00  3.000
 9BH  H17  CAC  H16  107.55  3.000
 9BH  H18  CAC  CBJ  112.30  3.000
 9BH  H17  CAC  CBJ  109.25  3.000
 9BH  H16  CAC  CBJ  112.44  3.000
 9BH  N    CAZ  OAG  120.75  3.000
 9BH  OAG  CAZ  CBH  120.09  3.000
 9BH  N    CAZ  CBH  119.17  3.000
 9BH  CA   N    CD2  112.04  3.000
 9BH  CD2  N    CAZ  129.06  3.000
 9BH  CA   N    CAZ  118.73  3.000
 9BH  H20  CD2  H19  108.17  3.000
 9BH  H20  CD2  CG   109.82  3.000
 9BH  H19  CD2  CG   112.37  3.000
 9BH  H20  CD2  N    111.51  3.000
 9BH  H19  CD2  N    112.21  3.000
 9BH  CG   CD2  N    102.73  3.000
 9BH  H21  CG   CB   112.13  3.000
 9BH  H21  CG   OD1  111.74  3.000
 9BH  CB   CG   OD1  107.95  3.000
 9BH  H21  CG   CD2  110.77  3.000
 9BH  OD1  CG   CD2  112.16  3.000
 9BH  CB   CG   CD2  101.66  3.000
 9BH  H22  OD1  CG   108.65  3.000
 9BH  H24  CB   H23  108.09  3.000
 9BH  H24  CB   CA   110.62  3.000
 9BH  H23  CB   CA   112.41  3.000
 9BH  H24  CB   CG   108.89  3.000
 9BH  H23  CB   CG   113.21  3.000
 9BH  CA   CB   CG   103.56  3.000
 9BH  H25  CA   C    110.31  3.000
 9BH  H25  CA   CB   110.60  3.000
 9BH  C    CA   CB   111.42  3.000
 9BH  H25  CA   N    110.30  3.000
 9BH  C    CA   N    110.69  3.000
 9BH  CB   CA   N    103.35  3.000
 9BH  NAU  C    O    123.11  3.000
 9BH  O    C    CA   121.65  3.000
 9BH  NAU  C    CA   115.14  3.000
 9BH  H26  NAU  CAQ  118.24  3.000
 9BH  H26  NAU  C    119.13  3.000
 9BH  CAQ  NAU  C    121.82  3.000
 9BH  H28  CAQ  H27  106.97  3.000
 9BH  H28  CAQ  CBA  110.08  3.000
 9BH  H27  CAQ  CBA  110.08  3.000
 9BH  H28  CAQ  NAU  110.15  3.000
 9BH  H27  CAQ  NAU  109.33  3.000
 9BH  CBA  CAQ  NAU  110.16  3.000
 9BH  CAJ  CBA  CAI  118.52  3.000
 9BH  CAI  CBA  CAQ  120.81  3.000
 9BH  CAJ  CBA  CAQ  120.66  3.000
 9BH  H29  CAI  CAK  119.30  3.000
 9BH  H29  CAI  CBA  119.87  3.000
 9BH  CAK  CAI  CBA  120.83  3.000
 9BH  H30  CAK  CBC  120.02  3.000
 9BH  H30  CAK  CAI  119.27  3.000
 9BH  CBC  CAK  CAI  120.71  3.000
 9BH  H31  CAJ  CAL  119.19  3.000
 9BH  H31  CAJ  CBA  119.89  3.000
 9BH  CAL  CAJ  CBA  120.91  3.000
 9BH  H32  CAL  CBC  120.11  3.000
 9BH  H32  CAL  CAJ  119.26  3.000
 9BH  CBC  CAL  CAJ  120.61  3.000
 9BH  CBD  CBC  CAL  120.75  3.000
 9BH  CAL  CBC  CAK  118.42  3.000
 9BH  CBD  CBC  CAK  120.82  3.000
 9BH  CBB  CBD  SAW  109.32  3.000
 9BH  SAW  CBD  CBC  120.95  3.000
 9BH  CBB  CBD  CBC  129.73  3.000
 9BH  CAM  SAW  CBD   89.43  3.000
 9BH  H33  CAM  NAT  124.09  3.000
 9BH  H33  CAM  SAW  121.05  3.000
 9BH  NAT  CAM  SAW  114.85  3.000
 9BH  CBB  NAT  CAM  111.74  3.000
 9BH  CAA  CBB  NAT  118.97  3.000
 9BH  CAA  CBB  CBD  126.34  3.000
 9BH  NAT  CBB  CBD  114.67  3.000
 9BH  H36  CAA  H35  108.29  3.000
 9BH  H36  CAA  H34  107.38  3.000
 9BH  H35  CAA  H34  107.65  3.000
 9BH  H36  CAA  CBB  110.17  3.000
 9BH  H35  CAA  CBB  111.77  3.000
 9BH  H34  CAA  CBB  111.42  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
 9BH  CONST_01  CBC  CAL  CAJ  CBA     0.00   0.0  0
 9BH  CONST_02  CBC  CAK  CAI  CBA     0.00   0.0  0
 9BH  CONST_03  CBD  CBC  CAK  CAI   180.00   0.0  0
 9BH  CONST_04  CAL  CBC  CAK  CAI     0.00   0.0  0
 9BH  CONST_05  CAL  CAJ  CBA  CAI     0.00   0.0  0
 9BH  CONST_08  CAJ  CAL  CBC  CAK     0.00   0.0  0
 9BH  CONST_09  CAJ  CBA  CAI  CAK     0.00   0.0  0
 9BH  CONST_10  CBD  CBC  CAL  CAJ   180.00   0.0  0
 9BH  CONST_13  NAT  CBB  CBD  CBC   180.00   0.0  0
 9BH  CONST_14  CAM  SAW  CBD  CBC   180.00   0.0  0
 9BH  CONST_15  CAM  NAT  CBB  CBD     0.00   0.0  0
 9BH  CONST_16  NAT  CAM  SAW  CBD     0.00   0.0  0
 9BH  CONST_17  CBB  NAT  CAM  SAW     0.00   0.0  0
 9BH  CONST_18  NAT  CBB  CBD  SAW     0.00   0.0  0
 9BH  CONST_19  CBB  CBD  SAW  CAM     0.00   0.0  0
 9BH  CONST_20  CAL  CAJ  CBA  CAQ   180.00   0.0  0
 9BH  CONST_21  CAK  CAI  CBA  CAQ   180.00   0.0  0
 9BH  CONST_22  CAA  CBB  CBD  CBC     0.00   0.0  0
 9BH  CONST_23  CAA  CBB  CBD  SAW   180.00   0.0  0
 9BH  CONST_24  CAA  CBB  NAT  CAM   180.00   0.0  0
 9BH  CONST_25  H32  CAL  CAJ  CBA   180.00   0.0  0
 9BH  CONST_26  H30  CAK  CAI  CBA   180.00   0.0  0
 9BH  CONST_27  H31  CAJ  CBA  CAI   180.00   0.0  0
 9BH  CONST_28  H29  CAI  CBA  CAJ   180.00   0.0  0
 9BH  CONST_29  H33  CAM  SAW  CBD   180.00   0.0  0
 9BH  CONST_30  CA   N    CAZ  CBH   180.00   0.0  0
 9BH  CONST_31  CD2  N    CAZ  CBH     0.00   0.0  0
 9BH  CONST_32  CA   N    CAZ  OAG     0.00   0.0  0
 9BH  CONST_33  CD2  N    CAZ  OAG   180.00   0.0  0
 9BH  CONST_34  CBH  NAV  CAX  CBF   180.00   0.0  0
 9BH  CONST_35  CAQ  NAU  C    CA    180.00   0.0  0
 9BH  CONST_36  H8   NAV  CAX  CBF     0.00   0.0  0
 9BH  CONST_37  H26  NAU  C    CA      0.00   0.0  0
 9BH  CONST_38  CBH  NAV  CAX  OAE     0.00   0.0  0
 9BH  CONST_39  CAQ  NAU  C    O       0.00   0.0  0
 9BH  Var_01    CBF  CAP  CAN  CAO   -15.29  30.0  1
 9BH  Var_02    CA   N    CD2  CG     21.20  30.0  1
 9BH  Var_03    CAJ  CBA  CAQ  NAU   -87.88  30.0  2
 9BH  Var_04    H34  CAA  CBB  CBD  -100.88  30.0  2
 9BH  Var_05    CBA  CAQ  NAU  C    -174.69  30.0  1
 9BH  Var_06    H13  CAB  CBJ  CBH    66.41  30.0  3
 9BH  Var_07    H16  CAC  CBJ  CBH    67.01  30.0  3
 9BH  Var_08    H10  CAD  CBJ  CBH    59.80  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
 9BH  chir_01  CBF  CAX  CAP  CAO  positiv
 9BH  chir_02  CBH  NAV  CBJ  CAZ  negativ
 9BH  chir_03  CG   OD1  CB   CD2  positiv
 9BH  chir_04  CA   N    C    CB   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
 9BH  plan-1  CBC  0.020
 9BH  plan-1  CBD  0.020
 9BH  plan-1  SAW  0.020
 9BH  plan-1  CAM  0.020
 9BH  plan-1  NAT  0.020
 9BH  plan-1  CBB  0.020
 9BH  plan-1  CAA  0.020
 9BH  plan-1  H33  0.020
 9BH  plan-2  CAQ  0.020
 9BH  plan-2  CBA  0.020
 9BH  plan-2  CAI  0.020
 9BH  plan-2  CAK  0.020
 9BH  plan-2  CAJ  0.020
 9BH  plan-2  CAL  0.020
 9BH  plan-2  CBC  0.020
 9BH  plan-2  CBD  0.020
 9BH  plan-2  H29  0.020
 9BH  plan-2  H30  0.020
 9BH  plan-2  H31  0.020
 9BH  plan-2  H32  0.020
 9BH  plan-3  CA   0.020
 9BH  plan-3  C    0.020
 9BH  plan-3  O    0.020
 9BH  plan-3  NAU  0.020
 9BH  plan-3  CAQ  0.020
 9BH  plan-3  H26  0.020
 9BH  plan-4  CBF  0.020
 9BH  plan-4  CAX  0.020
 9BH  plan-4  OAE  0.020
 9BH  plan-4  NAV  0.020
 9BH  plan-4  CBH  0.020
 9BH  plan-4  H8   0.020
 9BH  plan-5  CBH  0.020
 9BH  plan-5  CAZ  0.020
 9BH  plan-5  OAG  0.020
 9BH  plan-5  N    0.020
 9BH  plan-5  CD2  0.020
 9BH  plan-5  CA   0.020

