# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version 1.18.1-3865-
#   - file written: Wed Jun 17 02:26:24 2020
#   Inital geometry file: a 176 line input string
#   Ligand name: (2~{S},4~{R})-1-[(2~{S})-2-[(1-ethanoylcyclopropyl)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)C1(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
 9BN  9BN  (2~{S},4~{R})-1-[(2~{S})-2-[(1-ethanoylcyclopropyl)carbonylamino]-3,3-dimethyl-butanoyl]-~{N}-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]-4-oxidanyl-pyrrolidine-2-carboxamide  ligand  74  38  .  2022-09-16  2022-09-16
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as OK
;

data_comp_9BN
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
 9BN  CAP  C  CH2   0  -0.452  -6.7642   1.9813   1.9987
 9BN  CAQ  C  CH2   0  -0.452  -6.2171   2.6907   0.8201
 9BN  CBL  C  CT    0  -0.297  -6.6486   1.2462   0.6845
 9BN  CAY  C  C     0   0.444  -7.9395   0.9779  -0.0277
 9BN  OAF  O  O     0  -0.402  -8.8069   1.8228  -0.0613
 9BN  CAA  C  CH3   0  -0.802  -8.1156  -0.3739  -0.6570
 9BN  CBA  C  C     0   0.528  -5.5500   0.2215   0.5718
 9BN  OAH  O  O     0  -0.462  -5.2978  -0.5903   1.4475
 9BN  NAW  N  NH1   0  -0.626  -4.8733   0.2698  -0.5872
 9BN  CBI  C  CH1   0  -0.137  -3.7079  -0.5518  -0.8030
 9BN  CBK  C  CT    0  -0.138  -3.2440  -0.4772  -2.2833
 9BN  CAE  C  CH3   0  -0.637  -4.4115  -0.9172  -3.1733
 9BN  CAC  C  CH3   0  -0.650  -2.7910   0.9267  -2.6910
 9BN  CAD  C  CH3   0  -0.668  -2.0817  -1.4496  -2.4966
 9BN  CBB  C  C     0   0.585  -2.6236  -0.1088   0.1829
 9BN  OAI  O  O     0  -0.492  -2.4530   1.0803   0.4157
 9BN  N    N  NT    0  -0.477  -1.8507  -1.0447   0.7548
 9BN  CD2  C  CH2   0  -0.297  -2.0639  -2.4853   0.7962
 9BN  CG   C  CH1   0  -0.005  -1.2796  -2.9195   2.0309
 9BN  OD1  O  OH1   0  -0.667  -1.9965  -2.7026   3.2235
 9BN  CB   C  CH2   0  -0.493  -0.1069  -1.9528   2.0176
 9BN  CA   C  CH1   0  -0.171  -0.7494  -0.6253   1.5994
 9BN  C    C  C     0   0.571   0.2368   0.2452   0.8329
 9BN  O    O  O     0  -0.473   0.5095   0.0455  -0.3387
 9BN  NAV  N  NH1   0  -0.640   0.8348   1.1928   1.5694
 9BN  CAR  C  CH2   0  -0.344   1.8541   2.0538   1.0235
 9BN  CBC  C  CR6   0   0.099   3.1500   1.3455   0.7151
 9BN  CAK  C  CR16  0  -0.272   3.6300   0.3224   1.5269
 9BN  CAM  C  CR16  0  -0.295   4.8433  -0.2876   1.2556
 9BN  CAL  C  CR16  0  -0.290   3.9142   1.7357  -0.3786
 9BN  CAN  C  CR16  0  -0.293   5.1281   1.1271  -0.6571
 9BN  CBE  C  CR6   0   0.081   5.6155   0.1080   0.1611
 9BN  CBF  C  CR5   0  -0.310   6.8953  -0.5390  -0.1311
 9BN  SAX  S  S2    0   0.220   7.0583  -2.2570  -0.0615
 9BN  CAO  C  CR15  0  -0.223   8.7032  -2.1031  -0.5116
 9BN  NAU  N  N     0  -0.373   9.1029  -0.8887  -0.6994
 9BN  CBD  C  CR5   0   0.321   8.0963   0.0146  -0.4881
 9BN  CAB  C  CH3   0  -0.743   8.3914   1.4707  -0.6303
 9BN  H1   H  HCH2  0   0.273  -6.0818   1.6796   2.7825
 9BN  H2   H  HCH2  0   0.273  -7.7621   2.2272   2.3363
 9BN  H3   H  HCH2  0   0.273  -6.8246   3.4362   0.3244
 9BN  H4   H  HCH2  0   0.272  -5.1499   2.8751   0.7899
 9BN  H5   H  HCH3  0   0.269  -7.3875  -0.5200  -1.4566
 9BN  H6   H  HCH3  0   0.271  -7.9393  -1.1619   0.0778
 9BN  H7   H  HCH3  0   0.272  -9.1168  -0.4828  -1.0669
 9BN  H8   H  HNH1  0   0.401  -5.0129   1.0673  -1.1867
 9BN  H9   H  HCH1  0   0.273  -3.9907  -1.5915  -0.6212
 9BN  H10  H  HCH3  0   0.230  -5.2444  -0.2122  -3.1604
 9BN  H11  H  HCH3  0   0.236  -4.0761  -0.9984  -4.2087
 9BN  H12  H  HCH3  0   0.230  -4.7968  -1.8938  -2.8717
 9BN  H13  H  HCH3  0   0.243  -1.9112   1.2491  -2.1367
 9BN  H14  H  HCH3  0   0.233  -2.5325   0.9263  -3.7512
 9BN  H15  H  HCH3  0   0.221  -3.5673   1.6831  -2.5575
 9BN  H16  H  HCH3  0   0.226  -2.3659  -2.4726  -2.2419
 9BN  H17  H  HCH3  0   0.237  -1.7867  -1.4438  -3.5470
 9BN  H18  H  HCH3  0   0.252  -1.2046  -1.1786  -1.9082
 9BN  H19  H  HCH2  0   0.264  -3.1225  -2.7332   0.8778
 9BN  H20  H  HCH2  0   0.249  -1.6653  -2.9793  -0.0929
 9BN  H21  H  HCH1  0   0.246  -0.9558  -3.9620   1.9373
 9BN  H22  H  HOH1  0   0.453  -2.7874  -3.2505   3.2131
 9BN  H23  H  HCH2  0   0.273   0.4022  -1.8880   2.9785
 9BN  H24  H  HCH2  0   0.263   0.6196  -2.2790   1.2704
 9BN  H25  H  HCH1  0   0.276  -1.1212  -0.0864   2.4771
 9BN  H26  H  HNH1  0   0.407   0.5470   1.3357   2.5228
 9BN  H27  H  HCH2  0   0.258   1.4850   2.5503   0.1232
 9BN  H28  H  HCH2  0   0.280   2.0340   2.8381   1.7599
 9BN  H29  H  HCR6  0   0.250   3.0551  -0.0078   2.3836
 9BN  H30  H  HCR6  0   0.255   5.2009  -1.0717   1.9122
 9BN  H31  H  HCR6  0   0.254   3.5507   2.5172  -1.0353
 9BN  H32  H  HCR6  0   0.260   5.6851   1.4310  -1.5342
 9BN  H33  H  HCR5  0   0.301   9.3351  -2.9733  -0.6233
 9BN  H34  H  HCH3  0   0.254   8.4044   1.7734  -1.6793
 9BN  H35  H  HCH3  0   0.249   7.6529   2.0846  -0.1181
 9BN  H36  H  HCH3  0   0.256   9.3729   1.6980  -0.2152

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
 9BN  NAU  CAO  aromatic  1.292  0.020  1.292
 9BN  NAU  CBD  aromatic  1.369  0.020  1.369
 9BN  CAO  SAX  aromatic  1.712  0.020  1.712
 9BN  CAB  CBD  single    1.492  0.020  1.492
 9BN  CBD  CBF  aromatic  1.370  0.020  1.370
 9BN  SAX  CBF  aromatic  1.727  0.020  1.727
 9BN  CBF  CBE  single    1.464  0.020  1.464
 9BN  CBE  CAM  aromatic  1.397  0.020  1.397
 9BN  CBE  CAN  aromatic  1.395  0.020  1.395
 9BN  CAM  CAK  aromatic  1.385  0.020  1.385
 9BN  CAN  CAL  aromatic  1.386  0.020  1.386
 9BN  CAK  CBC  aromatic  1.391  0.020  1.391
 9BN  CAL  CBC  aromatic  1.390  0.020  1.390
 9BN  CBC  CAR  single    1.509  0.020  1.509
 9BN  CAR  NAV  single    1.442  0.020  1.442
 9BN  NAV  C    single    1.341  0.020  1.341
 9BN  CB   CA   single    1.533  0.020  1.533
 9BN  CB   CG   single    1.520  0.020  1.520
 9BN  C    O    double    1.219  0.020  1.219
 9BN  C    CA   single    1.523  0.020  1.523
 9BN  CA   N    single    1.450  0.020  1.450
 9BN  CG   OD1  single    1.408  0.020  1.408
 9BN  CG   CD2  single    1.526  0.020  1.526
 9BN  N    CD2  single    1.457  0.020  1.457
 9BN  N    CBB  single    1.342  0.020  1.342
 9BN  OAI  CBB  double    1.224  0.020  1.224
 9BN  CBB  CBI  single    1.531  0.020  1.531
 9BN  CAD  CBK  single    1.530  0.020  1.530
 9BN  CBI  CBK  single    1.553  0.020  1.553
 9BN  CBI  NAW  single    1.442  0.020  1.442
 9BN  CAE  CBK  single    1.533  0.020  1.533
 9BN  CBK  CAC  single    1.530  0.020  1.530
 9BN  NAW  CBA  single    1.343  0.020  1.343
 9BN  OAF  CAY  double    1.211  0.020  1.211
 9BN  CBA  OAH  double    1.220  0.020  1.220
 9BN  CBA  CBL  single    1.506  0.020  1.506
 9BN  CAY  CAA  single    1.501  0.020  1.501
 9BN  CAY  CBL  single    1.499  0.020  1.499
 9BN  CBL  CAQ  single    1.514  0.020  1.514
 9BN  CBL  CAP  single    1.510  0.020  1.510
 9BN  CAQ  CAP  single    1.480  0.020  1.480
 9BN  CAP  H1   single    0.970  0.020  1.090
 9BN  CAP  H2   single    0.970  0.020  1.090
 9BN  CAQ  H3   single    0.970  0.020  1.090
 9BN  CAQ  H4   single    0.970  0.020  1.090
 9BN  CAA  H5   single    0.970  0.020  1.090
 9BN  CAA  H6   single    0.970  0.020  1.090
 9BN  CAA  H7   single    0.970  0.020  1.090
 9BN  NAW  H8   single    0.860  0.020  1.020
 9BN  CBI  H9   single    0.970  0.020  1.090
 9BN  CAE  H10  single    0.970  0.020  1.090
 9BN  CAE  H11  single    0.970  0.020  1.090
 9BN  CAE  H12  single    0.970  0.020  1.090
 9BN  CAC  H13  single    0.970  0.020  1.090
 9BN  CAC  H14  single    0.970  0.020  1.090
 9BN  CAC  H15  single    0.970  0.020  1.090
 9BN  CAD  H16  single    0.970  0.020  1.090
 9BN  CAD  H17  single    0.970  0.020  1.090
 9BN  CAD  H18  single    0.970  0.020  1.090
 9BN  CD2  H19  single    0.970  0.020  1.090
 9BN  CD2  H20  single    0.970  0.020  1.090
 9BN  CG   H21  single    0.970  0.020  1.090
 9BN  OD1  H22  single    0.850  0.020  0.980
 9BN  CB   H23  single    0.970  0.020  1.090
 9BN  CB   H24  single    0.970  0.020  1.090
 9BN  CA   H25  single    0.970  0.020  1.090
 9BN  NAV  H26  single    0.860  0.020  1.020
 9BN  CAR  H27  single    0.970  0.020  1.090
 9BN  CAR  H28  single    0.970  0.020  1.090
 9BN  CAK  H29  single    0.930  0.020  1.080
 9BN  CAM  H30  single    0.930  0.020  1.080
 9BN  CAL  H31  single    0.930  0.020  1.080
 9BN  CAN  H32  single    0.930  0.020  1.080
 9BN  CAO  H33  single    0.930  0.020  1.080
 9BN  CAB  H34  single    0.970  0.020  1.090
 9BN  CAB  H35  single    0.970  0.020  1.090
 9BN  CAB  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
 9BN  H2   CAP  H1   114.77  3.000
 9BN  H2   CAP  CBL  116.92  3.000
 9BN  H1   CAP  CBL  116.51  3.000
 9BN  H2   CAP  CAQ  118.71  3.000
 9BN  H1   CAP  CAQ  118.51  3.000
 9BN  CBL  CAP  CAQ   60.81  3.000
 9BN  H4   CAQ  H3   115.03  3.000
 9BN  H4   CAQ  CBL  116.15  3.000
 9BN  H3   CAQ  CBL  117.16  3.000
 9BN  H4   CAQ  CAP  117.89  3.000
 9BN  H3   CAQ  CAP  119.17  3.000
 9BN  CBL  CAQ  CAP   60.57  3.000
 9BN  CBA  CBL  CAY  118.09  3.000
 9BN  CAY  CBL  CAQ  117.32  3.000
 9BN  CBA  CBL  CAQ  116.61  3.000
 9BN  CAQ  CBL  CAP   58.62  3.000
 9BN  CAY  CBL  CAP  115.78  3.000
 9BN  CBA  CBL  CAP  116.87  3.000
 9BN  CAA  CAY  OAF  122.16  3.000
 9BN  CAA  CAY  CBL  117.48  3.000
 9BN  OAF  CAY  CBL  120.34  3.000
 9BN  H7   CAA  H6   109.28  3.000
 9BN  H7   CAA  H5   108.95  3.000
 9BN  H6   CAA  H5   106.79  3.000
 9BN  H7   CAA  CAY  110.86  3.000
 9BN  H6   CAA  CAY  110.41  3.000
 9BN  H5   CAA  CAY  110.45  3.000
 9BN  NAW  CBA  OAH  122.62  3.000
 9BN  OAH  CBA  CBL  123.33  3.000
 9BN  NAW  CBA  CBL  114.05  3.000
 9BN  H8   NAW  CBI  118.29  3.000
 9BN  H8   NAW  CBA  118.18  3.000
 9BN  CBI  NAW  CBA  121.05  3.000
 9BN  H9   CBI  CBB  110.58  3.000
 9BN  H9   CBI  CBK  106.36  3.000
 9BN  CBB  CBI  CBK  112.85  3.000
 9BN  H9   CBI  NAW  107.95  3.000
 9BN  CBK  CBI  NAW  110.89  3.000
 9BN  CBB  CBI  NAW  108.13  3.000
 9BN  CAD  CBK  CAC  108.72  3.000
 9BN  CAC  CBK  CAE  109.52  3.000
 9BN  CAD  CBK  CAE  108.37  3.000
 9BN  CAC  CBK  CBI  112.73  3.000
 9BN  CAE  CBK  CBI  108.19  3.000
 9BN  CAD  CBK  CBI  109.22  3.000
 9BN  H12  CAE  H11  107.69  3.000
 9BN  H12  CAE  H10  107.77  3.000
 9BN  H11  CAE  H10  107.09  3.000
 9BN  H12  CAE  CBK  111.41  3.000
 9BN  H11  CAE  CBK  109.76  3.000
 9BN  H10  CAE  CBK  112.89  3.000
 9BN  H15  CAC  H14  106.70  3.000
 9BN  H15  CAC  H13  107.88  3.000
 9BN  H14  CAC  H13  107.66  3.000
 9BN  H15  CAC  CBK  113.10  3.000
 9BN  H14  CAC  CBK  109.18  3.000
 9BN  H13  CAC  CBK  112.04  3.000
 9BN  H18  CAD  H17  107.50  3.000
 9BN  H18  CAD  H16  108.44  3.000
 9BN  H17  CAD  H16  107.45  3.000
 9BN  H18  CAD  CBK  112.20  3.000
 9BN  H17  CAD  CBK  109.65  3.000
 9BN  H16  CAD  CBK  111.41  3.000
 9BN  N    CBB  OAI  121.10  3.000
 9BN  OAI  CBB  CBI  120.16  3.000
 9BN  N    CBB  CBI  118.72  3.000
 9BN  CA   N    CD2  112.37  3.000
 9BN  CD2  N    CBB  128.14  3.000
 9BN  CA   N    CBB  118.95  3.000
 9BN  H20  CD2  H19  108.20  3.000
 9BN  H20  CD2  CG   110.02  3.000
 9BN  H19  CD2  CG   111.95  3.000
 9BN  H20  CD2  N    111.75  3.000
 9BN  H19  CD2  N    111.65  3.000
 9BN  CG   CD2  N    103.25  3.000
 9BN  H21  CG   CB   112.11  3.000
 9BN  H21  CG   OD1  111.68  3.000
 9BN  CB   CG   OD1  107.59  3.000
 9BN  H21  CG   CD2  110.71  3.000
 9BN  OD1  CG   CD2  112.32  3.000
 9BN  CB   CG   CD2  102.03  3.000
 9BN  H22  OD1  CG   108.75  3.000
 9BN  H24  CB   H23  108.08  3.000
 9BN  H24  CB   CA   110.54  3.000
 9BN  H23  CB   CA   112.64  3.000
 9BN  H24  CB   CG   109.23  3.000
 9BN  H23  CB   CG   113.00  3.000
 9BN  CA   CB   CG   103.29  3.000
 9BN  H25  CA   C    110.00  3.000
 9BN  H25  CA   CB   110.48  3.000
 9BN  C    CA   CB   111.16  3.000
 9BN  H25  CA   N    110.57  3.000
 9BN  C    CA   N    111.35  3.000
 9BN  CB   CA   N    103.11  3.000
 9BN  NAV  C    O    122.94  3.000
 9BN  O    C    CA   122.34  3.000
 9BN  NAV  C    CA   114.61  3.000
 9BN  H26  NAV  CAR  118.44  3.000
 9BN  H26  NAV  C    119.55  3.000
 9BN  CAR  NAV  C    121.97  3.000
 9BN  H28  CAR  H27  106.58  3.000
 9BN  H28  CAR  CBC  109.51  3.000
 9BN  H27  CAR  CBC  109.58  3.000
 9BN  H28  CAR  NAV  106.88  3.000
 9BN  H27  CAR  NAV  110.16  3.000
 9BN  CBC  CAR  NAV  113.85  3.000
 9BN  CAL  CBC  CAK  118.42  3.000
 9BN  CAL  CBC  CAR  120.08  3.000
 9BN  CAK  CBC  CAR  121.48  3.000
 9BN  H29  CAK  CAM  119.06  3.000
 9BN  H29  CAK  CBC  120.16  3.000
 9BN  CAM  CAK  CBC  120.78  3.000
 9BN  H30  CAM  CBE  119.83  3.000
 9BN  H30  CAM  CAK  119.29  3.000
 9BN  CBE  CAM  CAK  120.88  3.000
 9BN  H31  CAL  CAN  119.25  3.000
 9BN  H31  CAL  CBC  119.67  3.000
 9BN  CAN  CAL  CBC  121.08  3.000
 9BN  H32  CAN  CBE  120.04  3.000
 9BN  H32  CAN  CAL  119.35  3.000
 9BN  CBE  CAN  CAL  120.59  3.000
 9BN  CBF  CBE  CAN  120.76  3.000
 9BN  CAN  CBE  CAM  118.26  3.000
 9BN  CBF  CBE  CAM  120.98  3.000
 9BN  CBD  CBF  SAX  109.26  3.000
 9BN  SAX  CBF  CBE  120.94  3.000
 9BN  CBD  CBF  CBE  129.80  3.000
 9BN  CAO  SAX  CBF   89.47  3.000
 9BN  H33  CAO  NAU  124.09  3.000
 9BN  H33  CAO  SAX  121.08  3.000
 9BN  NAU  CAO  SAX  114.82  3.000
 9BN  CBD  NAU  CAO  111.73  3.000
 9BN  CAB  CBD  NAU  118.93  3.000
 9BN  CAB  CBD  CBF  126.33  3.000
 9BN  NAU  CBD  CBF  114.72  3.000
 9BN  H36  CAB  H35  108.32  3.000
 9BN  H36  CAB  H34  107.30  3.000
 9BN  H35  CAB  H34  107.70  3.000
 9BN  H36  CAB  CBD  110.20  3.000
 9BN  H35  CAB  CBD  111.80  3.000
 9BN  H34  CAB  CBD  111.36  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
 9BN  CONST_01  CBE  CAM  CAK  CBC     0.00   0.0  0
 9BN  CONST_02  CBE  CAN  CAL  CBC     0.00   0.0  0
 9BN  CONST_03  CBF  CBE  CAM  CAK   180.00   0.0  0
 9BN  CONST_04  CAN  CBE  CAM  CAK     0.00   0.0  0
 9BN  CONST_05  CAN  CAL  CBC  CAK     0.00   0.0  0
 9BN  CONST_08  CAL  CAN  CBE  CAM     0.00   0.0  0
 9BN  CONST_09  CAL  CBC  CAK  CAM     0.00   0.0  0
 9BN  CONST_10  CBF  CBE  CAN  CAL   180.00   0.0  0
 9BN  CONST_13  NAU  CBD  CBF  CBE   180.00   0.0  0
 9BN  CONST_14  CAO  SAX  CBF  CBE   180.00   0.0  0
 9BN  CONST_15  CAO  NAU  CBD  CBF     0.00   0.0  0
 9BN  CONST_16  NAU  CAO  SAX  CBF     0.00   0.0  0
 9BN  CONST_17  CBD  NAU  CAO  SAX     0.00   0.0  0
 9BN  CONST_18  NAU  CBD  CBF  SAX     0.00   0.0  0
 9BN  CONST_19  CBD  CBF  SAX  CAO     0.00   0.0  0
 9BN  CONST_20  CAM  CAK  CBC  CAR   180.00   0.0  0
 9BN  CONST_21  CAN  CAL  CBC  CAR   180.00   0.0  0
 9BN  CONST_22  CAB  CBD  CBF  CBE     0.00   0.0  0
 9BN  CONST_23  CAB  CBD  CBF  SAX   180.00   0.0  0
 9BN  CONST_24  CAB  CBD  NAU  CAO   180.00   0.0  0
 9BN  CONST_25  H30  CAM  CAK  CBC   180.00   0.0  0
 9BN  CONST_26  H32  CAN  CAL  CBC   180.00   0.0  0
 9BN  CONST_27  H31  CAL  CBC  CAK   180.00   0.0  0
 9BN  CONST_28  H29  CAK  CBC  CAL   180.00   0.0  0
 9BN  CONST_29  H33  CAO  SAX  CBF   180.00   0.0  0
 9BN  CONST_30  CA   N    CBB  CBI   180.00   0.0  0
 9BN  CONST_31  CD2  N    CBB  CBI     0.00   0.0  0
 9BN  CONST_32  CA   N    CBB  OAI     0.00   0.0  0
 9BN  CONST_33  CD2  N    CBB  OAI   180.00   0.0  0
 9BN  CONST_34  CBI  NAW  CBA  CBL   180.00   0.0  0
 9BN  CONST_35  CAR  NAV  C    CA    180.00   0.0  0
 9BN  CONST_36  H8   NAW  CBA  CBL     0.00   0.0  0
 9BN  CONST_37  H26  NAV  C    CA      0.00   0.0  0
 9BN  CONST_38  CBI  NAW  CBA  OAH     0.00   0.0  0
 9BN  CONST_39  CAR  NAV  C    O       0.00   0.0  0
 9BN  Var_01    CA   N    CD2  CG     15.65  30.0  1
 9BN  Var_02    CBA  CBL  CAQ  CAP  -106.66  30.0  1
 9BN  Var_03    NAW  CBA  CBL  CAP  -136.19  30.0  1
 9BN  Var_04    OAF  CAY  CBL  CAP    40.63  30.0  1
 9BN  Var_05    CAK  CBC  CAR  NAV   -36.46  30.0  2
 9BN  Var_06    H34  CAB  CBD  CBF  -102.08  30.0  2
 9BN  Var_07    CBC  CAR  NAV  C     -69.24  30.0  1
 9BN  Var_08    H5   CAA  CAY  CBL   -64.05  30.0  3
 9BN  Var_09    H16  CAD  CBK  CBI    58.04  30.0  3
 9BN  Var_10    H10  CAE  CBK  CBI    67.87  30.0  3
 9BN  Var_11    H13  CAC  CBK  CBI    64.01  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
 9BN  chir_02  CBI  CBB  CBK  NAW  positiv
 9BN  chir_03  CG   OD1  CB   CD2  positiv
 9BN  chir_04  CA   N    C    CB   positiv
 9BN  chir_05  CBL  CAY  CAQ  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
 9BN  plan-1  CBE  0.020
 9BN  plan-1  CBF  0.020
 9BN  plan-1  SAX  0.020
 9BN  plan-1  CAO  0.020
 9BN  plan-1  NAU  0.020
 9BN  plan-1  CBD  0.020
 9BN  plan-1  CAB  0.020
 9BN  plan-1  H33  0.020
 9BN  plan-2  CAR  0.020
 9BN  plan-2  CBC  0.020
 9BN  plan-2  CAK  0.020
 9BN  plan-2  CAM  0.020
 9BN  plan-2  CAL  0.020
 9BN  plan-2  CAN  0.020
 9BN  plan-2  CBE  0.020
 9BN  plan-2  CBF  0.020
 9BN  plan-2  H29  0.020
 9BN  plan-2  H30  0.020
 9BN  plan-2  H31  0.020
 9BN  plan-2  H32  0.020
 9BN  plan-3  CA   0.020
 9BN  plan-3  C    0.020
 9BN  plan-3  O    0.020
 9BN  plan-3  NAV  0.020
 9BN  plan-3  CAR  0.020
 9BN  plan-3  H26  0.020
 9BN  plan-4  CBL  0.020
 9BN  plan-4  CAY  0.020
 9BN  plan-4  OAF  0.020
 9BN  plan-4  CAA  0.020
 9BN  plan-5  CBL  0.020
 9BN  plan-5  CBA  0.020
 9BN  plan-5  OAH  0.020
 9BN  plan-5  NAW  0.020
 9BN  plan-5  CBI  0.020
 9BN  plan-5  H8   0.020
 9BN  plan-6  CBI  0.020
 9BN  plan-6  CBB  0.020
 9BN  plan-6  OAI  0.020
 9BN  plan-6  N    0.020
 9BN  plan-6  CD2  0.020
 9BN  plan-6  CA   0.020

