# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version 1.18.1-3865-
#   - file written: Tue Jun 16 12:23:24 2020
#   Inital geometry file: a 180 line input string
#   Ligand name: (2~{S},4~{R})-1-[(2~{S})-2-[(1-acetamidocyclopropyl)carbonylamino]-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: CC(=O)NC1(CC1)C(=O)N[C@H](C(=O)N2C[C@H](O)C[C@H]2C(=O)NCc3ccc(cc3)c4scnc4C)C(C)(C)C
#
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
 9BK  9BK  (2~{S},4~{R})-1-[(2~{S})-2-[(1-acetamidocyclopropyl)carbonylamino]-3,3-dimethyl-butanoyl]-~{N}-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]-4-oxidanyl-pyrrolidine-2-carboxamide  ligand  76  39  .  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_9BK
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
 9BK  CAA  C  CH3   0  -0.779  -5.7831   4.2143   0.0718
 9BK  CAZ  C  C     0   0.511  -6.2819   2.8054   0.2588
 9BK  OAF  O  O     0  -0.475  -7.0698   2.2818  -0.5109
 9BK  NAX  N  NH1   0  -0.681  -5.7944   2.1580   1.3444
 9BK  CBM  C  CT    0   0.039  -6.2236   0.8508   1.7071
 9BK  CAP  C  CH2   0  -0.452  -7.6433   0.6771   2.1741
 9BK  CAQ  C  CH2   0  -0.480  -6.5373   0.6173   3.1632
 9BK  CBB  C  C     0   0.585  -5.6123  -0.3081   0.9689
 9BK  OAH  O  O     0  -0.497  -6.0355  -1.4460   1.1209
 9BK  NAW  N  NH1   0  -0.645  -4.5825   0.0046   0.1681
 9BK  CBJ  C  CH1   0  -0.178  -3.8758  -0.9525  -0.6458
 9BK  CBL  C  CT    0  -0.087  -4.1320  -0.7285  -2.1666
 9BK  CAE  C  CH3   0  -0.651  -5.6337  -0.8823  -2.4144
 9BK  CAC  C  CH3   0  -0.653  -3.6895   0.6576  -2.6355
 9BK  CAD  C  CH3   0  -0.671  -3.3828  -1.7932  -2.9682
 9BK  CBC  C  C     0   0.592  -2.3982  -0.8663  -0.2769
 9BK  OAI  O  O     0  -0.495  -1.8653   0.2279  -0.1270
 9BK  N    N  NT    0  -0.478  -1.6960  -1.9983  -0.1269
 9BK  CD2  C  CH2   0  -0.303  -2.1734  -3.3753  -0.1112
 9BK  CG   C  CH1   0  -0.002  -1.0955  -4.1012   0.6869
 9BK  OD1  O  OH1   0  -0.667  -1.2403  -3.9050   2.0741
 9BK  CB   C  CH2   0  -0.495   0.1635  -3.3746   0.2446
 9BK  CA   C  CH1   0  -0.175  -0.2766  -1.9073   0.1737
 9BK  C    C  C     0   0.571   0.4715  -1.1614  -0.9242
 9BK  O    O  O     0  -0.485   0.2454  -1.3740  -2.1046
 9BK  NAV  N  NH1   0  -0.635   1.4344  -0.3396  -0.4819
 9BK  CAR  C  CH2   0  -0.328   2.2939   0.4302  -1.3504
 9BK  CBD  C  CR6   0   0.073   3.6967   0.5128  -0.8105
 9BK  CAK  C  CR16  0  -0.267   4.3690  -0.6319  -0.3869
 9BK  CAM  C  CR16  0  -0.292   5.6654  -0.5556   0.0910
 9BK  CAL  C  CR16  0  -0.294   4.3601   1.7321  -0.7503
 9BK  CAN  C  CR16  0  -0.290   5.6644   1.8122  -0.2848
 9BK  CBF  C  CR6   0   0.083   6.3331   0.6704   0.1539
 9BK  CBG  C  CR5   0  -0.312   7.7026   0.7538   0.6641
 9BK  SAY  S  S2    0   0.221   8.9036  -0.3835   0.1666
 9BK  CAO  C  CR15  0  -0.222  10.0458   0.4112   1.1643
 9BK  NAU  N  N     0  -0.373   9.5853   1.4307   1.8107
 9BK  CBE  C  CR5   0   0.323   8.2592   1.6432   1.5447
 9BK  CAB  C  CH3   0  -0.742   7.5582   2.7628   2.2389
 9BK  H1   H  HCH3  0   0.273  -6.6135   4.9079   0.2069
 9BK  H2   H  HCH3  0   0.253  -4.9902   4.4922   0.7637
 9BK  H3   H  HCH3  0   0.267  -5.4176   4.3400  -0.9464
 9BK  H4   H  HNH1  0   0.409  -5.1544   2.6408   1.9553
 9BK  H5   H  HCH2  0   0.270  -8.2634   1.5628   2.1560
 9BK  H6   H  HCH2  0   0.265  -8.1468  -0.2404   1.9030
 9BK  H7   H  HCH2  0   0.269  -6.2636  -0.3424   3.5809
 9BK  H8   H  HCH2  0   0.273  -6.3927   1.4595   3.8279
 9BK  H9   H  HNH1  0   0.397  -4.2527   0.9565   0.1587
 9BK  H10  H  HCH1  0   0.274  -4.2816  -1.9336  -0.4008
 9BK  H11  H  HCH3  0   0.238  -6.2097  -0.1113  -1.9012
 9BK  H12  H  HCH3  0   0.231  -5.8453  -0.7953  -3.4819
 9BK  H13  H  HCH3  0   0.225  -5.9975  -1.8574  -2.0830
 9BK  H14  H  HCH3  0   0.237  -2.6152   0.8059  -2.5365
 9BK  H15  H  HCH3  0   0.231  -3.9418   0.7792  -3.6905
 9BK  H16  H  HCH3  0   0.217  -4.1981   1.4580  -2.0945
 9BK  H17  H  HCH3  0   0.227  -3.6913  -2.8003  -2.6810
 9BK  H18  H  HCH3  0   0.237  -3.5975  -1.6765  -4.0318
 9BK  H19  H  HCH3  0   0.246  -2.3015  -1.7197  -2.8439
 9BK  H20  H  HCH2  0   0.266  -3.1557  -3.4646   0.3530
 9BK  H21  H  HCH2  0   0.254  -2.2375  -3.7877  -1.1211
 9BK  H22  H  HCH1  0   0.248  -1.0699  -5.1652   0.4282
 9BK  H23  H  HOH1  0   0.454  -2.0783  -4.2866   2.3542
 9BK  H24  H  HCH2  0   0.275   1.0033  -3.5237   0.9223
 9BK  H25  H  HCH2  0   0.265   0.4544  -3.7364  -0.7430
 9BK  H26  H  HCH1  0   0.278  -0.1263  -1.4167   1.1400
 9BK  H27  H  HNH1  0   0.403   1.4751  -0.1366   0.5045
 9BK  H28  H  HCH2  0   0.270   2.3012  -0.0499  -2.3295
 9BK  H29  H  HCH2  0   0.260   1.8931   1.4373  -1.4973
 9BK  H30  H  HCR6  0   0.255   3.8732  -1.5944  -0.4228
 9BK  H31  H  HCR6  0   0.257   6.1583  -1.4584   0.4309
 9BK  H32  H  HCR6  0   0.259   3.8586   2.6352  -1.0762
 9BK  H33  H  HCR6  0   0.263   6.1678   2.7702  -0.2748
 9BK  H34  H  HCR5  0   0.302  11.0678   0.0638   1.2287
 9BK  H35  H  HCH3  0   0.254   7.8276   3.7275   1.8048
 9BK  H36  H  HCH3  0   0.249   6.4763   2.6639   2.1813
 9BK  H37  H  HCH3  0   0.256   7.8421   2.7903   3.2908

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
 9BK  NAU  CAO  aromatic  1.292  0.020  1.292
 9BK  NAU  CBE  aromatic  1.369  0.020  1.369
 9BK  CAO  SAY  aromatic  1.712  0.020  1.712
 9BK  CAB  CBE  single    1.492  0.020  1.492
 9BK  CBE  CBG  aromatic  1.370  0.020  1.370
 9BK  SAY  CBG  aromatic  1.727  0.020  1.727
 9BK  CBG  CBF  single    1.464  0.020  1.464
 9BK  CBF  CAM  aromatic  1.397  0.020  1.397
 9BK  CBF  CAN  aromatic  1.394  0.020  1.394
 9BK  CAM  CAK  aromatic  1.384  0.020  1.384
 9BK  CAN  CAL  aromatic  1.387  0.020  1.387
 9BK  CAK  CBD  aromatic  1.393  0.020  1.393
 9BK  CAL  CBD  aromatic  1.389  0.020  1.389
 9BK  CBD  CAR  single    1.505  0.020  1.505
 9BK  CAR  NAV  single    1.444  0.020  1.444
 9BK  NAV  C    single    1.341  0.020  1.341
 9BK  CB   CA   single    1.534  0.020  1.534
 9BK  CB   CG   single    1.519  0.020  1.519
 9BK  C    O    double    1.220  0.020  1.220
 9BK  C    CA   single    1.524  0.020  1.524
 9BK  CA   N    single    1.454  0.020  1.454
 9BK  CG   OD1  single    1.408  0.020  1.408
 9BK  CG   CD2  single    1.525  0.020  1.525
 9BK  N    CD2  single    1.458  0.020  1.458
 9BK  N    CBC  single    1.340  0.020  1.340
 9BK  OAI  CBC  double    1.226  0.020  1.226
 9BK  CBC  CBJ  single    1.525  0.020  1.525
 9BK  CAE  CBL  single    1.530  0.020  1.530
 9BK  CBJ  CBL  single    1.558  0.020  1.558
 9BK  CBJ  NAW  single    1.442  0.020  1.442
 9BK  CBL  CAC  single    1.529  0.020  1.529
 9BK  CBL  CAD  single    1.529  0.020  1.529
 9BK  NAW  CBB  single    1.341  0.020  1.341
 9BK  CBB  OAH  double    1.224  0.020  1.224
 9BK  CBB  CBM  single    1.504  0.020  1.504
 9BK  CAQ  CBM  single    1.508  0.020  1.508
 9BK  CAQ  CAP  single    1.485  0.020  1.485
 9BK  CBM  NAX  single    1.423  0.020  1.423
 9BK  CBM  CAP  single    1.505  0.020  1.505
 9BK  NAX  CAZ  single    1.355  0.020  1.355
 9BK  CAA  CAZ  single    1.506  0.020  1.506
 9BK  CAZ  OAF  double    1.220  0.020  1.220
 9BK  CAA  H1   single    0.970  0.020  1.090
 9BK  CAA  H2   single    0.970  0.020  1.090
 9BK  CAA  H3   single    0.970  0.020  1.090
 9BK  NAX  H4   single    0.860  0.020  1.020
 9BK  CAP  H5   single    0.970  0.020  1.090
 9BK  CAP  H6   single    0.970  0.020  1.090
 9BK  CAQ  H7   single    0.970  0.020  1.090
 9BK  CAQ  H8   single    0.970  0.020  1.090
 9BK  NAW  H9   single    0.860  0.020  1.020
 9BK  CBJ  H10  single    0.970  0.020  1.090
 9BK  CAE  H11  single    0.970  0.020  1.090
 9BK  CAE  H12  single    0.970  0.020  1.090
 9BK  CAE  H13  single    0.970  0.020  1.090
 9BK  CAC  H14  single    0.970  0.020  1.090
 9BK  CAC  H15  single    0.970  0.020  1.090
 9BK  CAC  H16  single    0.970  0.020  1.090
 9BK  CAD  H17  single    0.970  0.020  1.090
 9BK  CAD  H18  single    0.970  0.020  1.090
 9BK  CAD  H19  single    0.970  0.020  1.090
 9BK  CD2  H20  single    0.970  0.020  1.090
 9BK  CD2  H21  single    0.970  0.020  1.090
 9BK  CG   H22  single    0.970  0.020  1.090
 9BK  OD1  H23  single    0.850  0.020  0.980
 9BK  CB   H24  single    0.970  0.020  1.090
 9BK  CB   H25  single    0.970  0.020  1.090
 9BK  CA   H26  single    0.970  0.020  1.090
 9BK  NAV  H27  single    0.860  0.020  1.020
 9BK  CAR  H28  single    0.970  0.020  1.090
 9BK  CAR  H29  single    0.970  0.020  1.090
 9BK  CAK  H30  single    0.930  0.020  1.080
 9BK  CAM  H31  single    0.930  0.020  1.080
 9BK  CAL  H32  single    0.930  0.020  1.080
 9BK  CAN  H33  single    0.930  0.020  1.080
 9BK  CAO  H34  single    0.930  0.020  1.080
 9BK  CAB  H35  single    0.970  0.020  1.090
 9BK  CAB  H36  single    0.970  0.020  1.090
 9BK  CAB  H37  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
 9BK  H3   CAA  H2   108.68  3.000
 9BK  H3   CAA  H1   107.33  3.000
 9BK  H2   CAA  H1   108.28  3.000
 9BK  H3   CAA  CAZ  109.58  3.000
 9BK  H2   CAA  CAZ  113.65  3.000
 9BK  H1   CAA  CAZ  109.11  3.000
 9BK  NAX  CAZ  OAF  122.21  3.000
 9BK  OAF  CAZ  CAA  122.49  3.000
 9BK  NAX  CAZ  CAA  115.29  3.000
 9BK  H4   NAX  CBM  118.50  3.000
 9BK  H4   NAX  CAZ  119.03  3.000
 9BK  CBM  NAX  CAZ  122.33  3.000
 9BK  CBB  CBM  CAQ  116.06  3.000
 9BK  CAQ  CBM  CAP   59.07  3.000
 9BK  CBB  CBM  CAP  116.55  3.000
 9BK  CAP  CBM  NAX  118.02  3.000
 9BK  CAQ  CBM  NAX  116.82  3.000
 9BK  CBB  CBM  NAX  117.40  3.000
 9BK  H6   CAP  H5   115.07  3.000
 9BK  H6   CAP  CAQ  118.67  3.000
 9BK  H5   CAP  CAQ  118.11  3.000
 9BK  H6   CAP  CBM  117.36  3.000
 9BK  H5   CAP  CBM  116.19  3.000
 9BK  CAQ  CAP  CBM   60.57  3.000
 9BK  H8   CAQ  H7   114.79  3.000
 9BK  H8   CAQ  CAP  118.50  3.000
 9BK  H7   CAQ  CAP  118.77  3.000
 9BK  H8   CAQ  CBM  116.40  3.000
 9BK  H7   CAQ  CBM  117.23  3.000
 9BK  CAP  CAQ  CBM   60.36  3.000
 9BK  NAW  CBB  OAH  123.81  3.000
 9BK  OAH  CBB  CBM  121.01  3.000
 9BK  NAW  CBB  CBM  115.18  3.000
 9BK  H9   NAW  CBJ  117.48  3.000
 9BK  H9   NAW  CBB  118.50  3.000
 9BK  CBJ  NAW  CBB  123.96  3.000
 9BK  H10  CBJ  CBC  110.93  3.000
 9BK  H10  CBJ  CBL  106.72  3.000
 9BK  CBC  CBJ  CBL  112.78  3.000
 9BK  H10  CBJ  NAW  106.76  3.000
 9BK  CBL  CBJ  NAW  112.02  3.000
 9BK  CBC  CBJ  NAW  107.51  3.000
 9BK  CAD  CBL  CAC  109.19  3.000
 9BK  CAD  CBL  CAE  109.03  3.000
 9BK  CAC  CBL  CAE  109.00  3.000
 9BK  CAD  CBL  CBJ  109.33  3.000
 9BK  CAC  CBL  CBJ  112.47  3.000
 9BK  CAE  CBL  CBJ  107.76  3.000
 9BK  H13  CAE  H12  107.65  3.000
 9BK  H13  CAE  H11  108.20  3.000
 9BK  H12  CAE  H11  107.55  3.000
 9BK  H13  CAE  CBL  111.57  3.000
 9BK  H12  CAE  CBL  109.92  3.000
 9BK  H11  CAE  CBL  111.79  3.000
 9BK  H16  CAC  H15  106.84  3.000
 9BK  H16  CAC  H14  108.34  3.000
 9BK  H15  CAC  H14  107.50  3.000
 9BK  H16  CAC  CBL  112.20  3.000
 9BK  H15  CAC  CBL  109.31  3.000
 9BK  H14  CAC  CBL  112.40  3.000
 9BK  H19  CAD  H18  107.38  3.000
 9BK  H19  CAD  H17  108.19  3.000
 9BK  H18  CAD  H17  107.42  3.000
 9BK  H19  CAD  CBL  112.28  3.000
 9BK  H18  CAD  CBL  109.89  3.000
 9BK  H17  CAD  CBL  111.47  3.000
 9BK  N    CBC  OAI  120.81  3.000
 9BK  OAI  CBC  CBJ  120.06  3.000
 9BK  N    CBC  CBJ  119.13  3.000
 9BK  CA   N    CD2  112.13  3.000
 9BK  CD2  N    CBC  128.86  3.000
 9BK  CA   N    CBC  118.80  3.000
 9BK  H21  CD2  H20  108.05  3.000
 9BK  H21  CD2  CG   110.21  3.000
 9BK  H20  CD2  CG   112.03  3.000
 9BK  H21  CD2  N    111.46  3.000
 9BK  H20  CD2  N    112.15  3.000
 9BK  CG   CD2  N    102.93  3.000
 9BK  H22  CG   CB   112.12  3.000
 9BK  H22  CG   OD1  111.73  3.000
 9BK  CB   CG   OD1  107.78  3.000
 9BK  H22  CG   CD2  110.81  3.000
 9BK  OD1  CG   CD2  112.12  3.000
 9BK  CB   CG   CD2  101.87  3.000
 9BK  H23  OD1  CG   108.72  3.000
 9BK  H25  CB   H24  108.19  3.000
 9BK  H25  CB   CA   110.60  3.000
 9BK  H24  CB   CA   112.39  3.000
 9BK  H25  CB   CG   109.02  3.000
 9BK  H24  CB   CG   113.09  3.000
 9BK  CA   CB   CG   103.49  3.000
 9BK  H26  CA   C    110.46  3.000
 9BK  H26  CA   CB   110.41  3.000
 9BK  C    CA   CB   111.15  3.000
 9BK  H26  CA   N    110.17  3.000
 9BK  C    CA   N    111.17  3.000
 9BK  CB   CA   N    103.29  3.000
 9BK  NAV  C    O    123.97  3.000
 9BK  O    C    CA   121.38  3.000
 9BK  NAV  C    CA   114.51  3.000
 9BK  H27  NAV  CAR  117.20  3.000
 9BK  H27  NAV  C    118.37  3.000
 9BK  CAR  NAV  C    123.76  3.000
 9BK  H29  CAR  H28  106.69  3.000
 9BK  H29  CAR  CBD  109.83  3.000
 9BK  H28  CAR  CBD  109.87  3.000
 9BK  H29  CAR  NAV  110.70  3.000
 9BK  H28  CAR  NAV  108.01  3.000
 9BK  CBD  CAR  NAV  111.60  3.000
 9BK  CAL  CBD  CAK  118.51  3.000
 9BK  CAL  CBD  CAR  120.57  3.000
 9BK  CAK  CBD  CAR  120.90  3.000
 9BK  H30  CAK  CAM  119.29  3.000
 9BK  H30  CAK  CBD  119.93  3.000
 9BK  CAM  CAK  CBD  120.78  3.000
 9BK  H31  CAM  CBF  119.97  3.000
 9BK  H31  CAM  CAK  119.26  3.000
 9BK  CBF  CAM  CAK  120.76  3.000
 9BK  H32  CAL  CAN  119.22  3.000
 9BK  H32  CAL  CBD  119.84  3.000
 9BK  CAN  CAL  CBD  120.94  3.000
 9BK  H33  CAN  CBF  119.94  3.000
 9BK  H33  CAN  CAL  119.44  3.000
 9BK  CBF  CAN  CAL  120.62  3.000
 9BK  CBG  CBF  CAN  120.78  3.000
 9BK  CAN  CBF  CAM  118.38  3.000
 9BK  CBG  CBF  CAM  120.84  3.000
 9BK  CBE  CBG  SAY  109.28  3.000
 9BK  SAY  CBG  CBF  120.84  3.000
 9BK  CBE  CBG  CBF  129.88  3.000
 9BK  CAO  SAY  CBG   89.45  3.000
 9BK  H34  CAO  NAU  124.10  3.000
 9BK  H34  CAO  SAY  121.07  3.000
 9BK  NAU  CAO  SAY  114.83  3.000
 9BK  CBE  NAU  CAO  111.75  3.000
 9BK  CAB  CBE  NAU  118.76  3.000
 9BK  CAB  CBE  CBG  126.53  3.000
 9BK  NAU  CBE  CBG  114.69  3.000
 9BK  H37  CAB  H36  108.21  3.000
 9BK  H37  CAB  H35  107.29  3.000
 9BK  H36  CAB  H35  107.75  3.000
 9BK  H37  CAB  CBE  110.21  3.000
 9BK  H36  CAB  CBE  111.98  3.000
 9BK  H35  CAB  CBE  111.23  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
 9BK  CONST_01  CBF  CAM  CAK  CBD     0.00   0.0  0
 9BK  CONST_02  CBF  CAN  CAL  CBD     0.00   0.0  0
 9BK  CONST_03  CBG  CBF  CAM  CAK   180.00   0.0  0
 9BK  CONST_04  CAN  CBF  CAM  CAK     0.00   0.0  0
 9BK  CONST_05  CAN  CAL  CBD  CAK     0.00   0.0  0
 9BK  CONST_08  CAL  CAN  CBF  CAM     0.00   0.0  0
 9BK  CONST_09  CAL  CBD  CAK  CAM     0.00   0.0  0
 9BK  CONST_10  CBG  CBF  CAN  CAL   180.00   0.0  0
 9BK  CONST_13  NAU  CBE  CBG  CBF   180.00   0.0  0
 9BK  CONST_14  CAO  SAY  CBG  CBF   180.00   0.0  0
 9BK  CONST_15  CAO  NAU  CBE  CBG     0.00   0.0  0
 9BK  CONST_16  NAU  CAO  SAY  CBG     0.00   0.0  0
 9BK  CONST_17  CBE  NAU  CAO  SAY     0.00   0.0  0
 9BK  CONST_18  NAU  CBE  CBG  SAY     0.00   0.0  0
 9BK  CONST_19  CBE  CBG  SAY  CAO     0.00   0.0  0
 9BK  CONST_20  CAM  CAK  CBD  CAR   180.00   0.0  0
 9BK  CONST_21  CAN  CAL  CBD  CAR   180.00   0.0  0
 9BK  CONST_22  CAB  CBE  CBG  CBF     0.00   0.0  0
 9BK  CONST_23  CAB  CBE  CBG  SAY   180.00   0.0  0
 9BK  CONST_24  CAB  CBE  NAU  CAO   180.00   0.0  0
 9BK  CONST_25  H31  CAM  CAK  CBD   180.00   0.0  0
 9BK  CONST_26  H33  CAN  CAL  CBD   180.00   0.0  0
 9BK  CONST_27  H32  CAL  CBD  CAK   180.00   0.0  0
 9BK  CONST_28  H30  CAK  CBD  CAL   180.00   0.0  0
 9BK  CONST_29  H34  CAO  SAY  CBG   180.00   0.0  0
 9BK  CONST_30  CA   N    CBC  CBJ   180.00   0.0  0
 9BK  CONST_31  CD2  N    CBC  CBJ     0.00   0.0  0
 9BK  CONST_32  CA   N    CBC  OAI     0.00   0.0  0
 9BK  CONST_33  CD2  N    CBC  OAI   180.00   0.0  0
 9BK  CONST_34  CBM  NAX  CAZ  CAA   180.00   0.0  0
 9BK  CONST_35  CBM  NAX  CAZ  OAF     0.00   0.0  0
 9BK  CONST_36  CBJ  NAW  CBB  CBM   180.00   0.0  0
 9BK  CONST_37  CAR  NAV  C    CA    180.00   0.0  0
 9BK  CONST_38  H9   NAW  CBB  CBM     0.00   0.0  0
 9BK  CONST_39  H27  NAV  C    CA      0.00   0.0  0
 9BK  CONST_40  CBJ  NAW  CBB  OAH     0.00   0.0  0
 9BK  CONST_41  CAR  NAV  C    O       0.00   0.0  0
 9BK  CONST_42  H4   NAX  CAZ  CAA     0.00   0.0  0
 9BK  Var_01    CA   N    CD2  CG     19.16  30.0  1
 9BK  Var_02    CAP  CAQ  CBM  NAX   108.11  30.0  1
 9BK  Var_03    H5   CAP  CAQ  CBM  -105.85  30.0  1
 9BK  Var_04    CAQ  CBM  NAX  CAZ  -134.84  30.0  1
 9BK  Var_05    NAW  CBB  CBM  CAP   157.21  30.0  1
 9BK  Var_06    CAK  CBD  CAR  NAV    49.07  30.0  2
 9BK  Var_07    H35  CAB  CBE  CBG  -105.72  30.0  2
 9BK  Var_08    CBD  CAR  NAV  C    -142.89  30.0  2
 9BK  Var_09    H1   CAA  CAZ  OAF    66.59  30.0  3
 9BK  Var_10    H11  CAE  CBL  CBJ    64.26  30.0  3
 9BK  Var_11    H14  CAC  CBL  CBJ    63.82  30.0  3
 9BK  Var_12    H17  CAD  CBL  CBJ    58.11  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
 9BK  chir_02  CBJ  CBC  CBL  NAW  positiv
 9BK  chir_03  CG   OD1  CB   CD2  positiv
 9BK  chir_04  CA   N    C    CB   positiv
 9BK  chir_05  CBM  CAQ  NAX  CAP  both

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
 9BK  plan-1  CBF  0.020
 9BK  plan-1  CBG  0.020
 9BK  plan-1  SAY  0.020
 9BK  plan-1  CAO  0.020
 9BK  plan-1  NAU  0.020
 9BK  plan-1  CBE  0.020
 9BK  plan-1  CAB  0.020
 9BK  plan-1  H34  0.020
 9BK  plan-2  CAR  0.020
 9BK  plan-2  CBD  0.020
 9BK  plan-2  CAK  0.020
 9BK  plan-2  CAM  0.020
 9BK  plan-2  CAL  0.020
 9BK  plan-2  CAN  0.020
 9BK  plan-2  CBF  0.020
 9BK  plan-2  CBG  0.020
 9BK  plan-2  H30  0.020
 9BK  plan-2  H31  0.020
 9BK  plan-2  H32  0.020
 9BK  plan-2  H33  0.020
 9BK  plan-3  CBJ  0.020
 9BK  plan-3  CBC  0.020
 9BK  plan-3  OAI  0.020
 9BK  plan-3  N    0.020
 9BK  plan-3  CD2  0.020
 9BK  plan-3  CA   0.020
 9BK  plan-4  CA   0.020
 9BK  plan-4  C    0.020
 9BK  plan-4  O    0.020
 9BK  plan-4  NAV  0.020
 9BK  plan-4  CAR  0.020
 9BK  plan-4  H27  0.020
 9BK  plan-5  CAA  0.020
 9BK  plan-5  CAZ  0.020
 9BK  plan-5  OAF  0.020
 9BK  plan-5  NAX  0.020
 9BK  plan-5  CBM  0.020
 9BK  plan-5  H4   0.020
 9BK  plan-6  CBM  0.020
 9BK  plan-6  CBB  0.020
 9BK  plan-6  OAH  0.020
 9BK  plan-6  NAW  0.020
 9BK  plan-6  CBJ  0.020
 9BK  plan-6  H9   0.020

