# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version 1.18.1-3865-
#   - file written: Tue Jun 16 08:02:55 2020
#   Inital geometry file: a 163 line input string
#   Ligand name: (2~{S},4~{R})-1-[(2~{S})-2-(cyclopropylcarbonylamino)-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)C4CC4)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
 9BW  9BW  (2~{S},4~{R})-1-[(2~{S})-2-(cyclopropylcarbonylamino)-3,3-dimethyl-butanoyl]-~{N}-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]-4-oxidanyl-pyrrolidine-2-carboxamide  ligand  69  35  .  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_9BW
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
 9BW  CAN  C  CH2   0  -0.467  -8.9865   0.7816   1.3683
 9BW  CAO  C  CH2   0  -0.467  -8.1918   0.5302   2.5970
 9BW  CBE  C  CH1   0  -0.423  -7.5071   1.0633   1.3661
 9BW  CAX  C  C     0   0.599  -6.6259   0.1374   0.6054
 9BW  OAF  O  O     0  -0.505  -6.8640  -1.0599   0.5082
 9BW  NAU  N  NH1   0  -0.650  -5.5581   0.7292   0.0360
 9BW  CBG  C  CH1   0  -0.179  -4.5544   0.0236  -0.7236
 9BW  CBI  C  CT    0  -0.088  -4.5578   0.4293  -2.2261
 9BW  CAD  C  CH3   0  -0.654  -4.2059   1.9037  -2.4309
 9BW  CAB  C  CH3   0  -0.667  -3.5535  -0.4313  -2.9936
 9BW  CAC  C  CH3   0  -0.643  -5.9585   0.1637  -2.7817
 9BW  CAY  C  C     0   0.594  -3.2105   0.2751  -0.0451
 9BW  OAG  O  O     0  -0.500  -2.9364   1.3957   0.3707
 9BW  N    N  NR5   0  -0.474  -2.3425  -0.7376   0.0931
 9BW  CD2  C  CH2   0  -0.307  -2.5090  -2.1497  -0.2201
 9BW  CG   C  CR15  0   0.006  -1.5492  -2.8244   0.7535
 9BW  OD1  O  OH1   0  -0.667  -2.0688  -2.8774   2.0609
 9BW  CB   C  CH2   0  -0.498  -0.3818  -1.8517   0.7540
 9BW  CA   C  CR15  0  -0.179  -1.0577  -0.4716   0.7124
 9BW  C    C  C     0   0.569  -0.2337   0.5009  -0.1206
 9BW  O    O  O     0  -0.485  -0.3035   0.5200  -1.3391
 9BW  NAT  N  NH1   0  -0.622   0.6106   1.2579   0.5955
 9BW  CAP  C  CH2   0  -0.393   1.6067   2.1313   0.0140
 9BW  CAZ  C  CR6   0   0.118   2.9744   1.4978  -0.0231
 9BW  CAI  C  CR16  0  -0.276   3.2221   0.3829  -0.8230
 9BW  CAK  C  CR16  0  -0.292   4.4684  -0.2170  -0.8354
 9BW  CAJ  C  CR16  0  -0.292   4.0129   2.0001   0.7506
 9BW  CAL  C  CR16  0  -0.293   5.2688   1.4093   0.7333
 9BW  CBB  C  CR6   0   0.084   5.5125   0.2839  -0.0519
 9BW  CBC  C  CR5   0  -0.312   6.8300  -0.3539  -0.0643
 9BW  SAV  S  S2    0   0.222   7.5633  -0.8429  -1.5497
 9BW  CAM  C  CR15  0  -0.223   8.9142  -1.4237  -0.6730
 9BW  NAS  N  N     0  -0.373   8.8362  -1.2714   0.6077
 9BW  CBA  C  CR5   0   0.322   7.6635  -0.6690   0.9763
 9BW  CAA  C  CH3   0  -0.744   7.3954  -0.4447   2.4271
 9BW  H1   H  HCH2  0   0.257  -9.3287  -0.0724   0.7985
 9BW  H2   H  HCH2  0   0.262  -9.6469   1.6379   1.3438
 9BW  H3   H  HCH2  0   0.262  -8.2964   1.2127   3.4300
 9BW  H4   H  HCH2  0   0.257  -7.9876  -0.4960   2.8729
 9BW  H5   H  HCH1  0   0.278  -7.2096   2.1056   1.3873
 9BW  H6   H  HNH1  0   0.398  -5.4058   1.7101   0.2092
 9BW  H7   H  HCH1  0   0.271  -4.8234  -1.0318  -0.6790
 9BW  H8   H  HCH3  0   0.235  -3.1726   2.1190  -2.1621
 9BW  H9   H  HCH3  0   0.229  -4.3313   2.1636  -3.4839
 9BW  H10  H  HCH3  0   0.223  -4.8516   2.5710  -1.8574
 9BW  H11  H  HCH3  0   0.226  -3.7716  -1.4960  -2.8869
 9BW  H12  H  HCH3  0   0.236  -3.6058  -0.1968  -4.0584
 9BW  H13  H  HCH3  0   0.245  -2.5268  -0.2550  -2.6697
 9BW  H14  H  HCH3  0   0.230  -6.7119   0.7913  -2.3049
 9BW  H15  H  HCH3  0   0.232  -5.9828   0.3774  -3.8519
 9BW  H16  H  HCH3  0   0.226  -6.2547  -0.8786  -2.6448
 9BW  H17  H  HCH2  0   0.268  -3.5380  -2.4841  -0.0907
 9BW  H18  H  HCH2  0   0.252  -2.2065  -2.3683  -1.2473
 9BW  H19  H  HCR5  0   0.247  -1.2582  -3.8158   0.3901
 9BW  H20  H  HOH1  0   0.455  -2.8410  -3.4519   2.0623
 9BW  H21  H  HCH2  0   0.277   0.2719  -1.9665   1.6173
 9BW  H22  H  HCH2  0   0.263   0.2170  -2.0158  -0.1440
 9BW  H23  H  HCR5  0   0.283  -1.1995  -0.0801   1.7242
 9BW  H24  H  HNH1  0   0.405   0.6159   1.1578   1.5982
 9BW  H25  H  HCH2  0   0.270   1.2814   2.3994  -0.9905
 9BW  H26  H  HCH2  0   0.274   1.6402   3.0520   0.5975
 9BW  H27  H  HCR6  0   0.257   2.4342  -0.0250  -1.4440
 9BW  H28  H  HCR6  0   0.257   4.6268  -1.0929  -1.4530
 9BW  H29  H  HCR6  0   0.259   3.8473   2.8715   1.3729
 9BW  H30  H  HCR6  0   0.262   6.0653   1.8419   1.3244
 9BW  H31  H  HCR5  0   0.302   9.7541  -1.8787  -1.1797
 9BW  H32  H  HCH3  0   0.254   7.9365   0.4272   2.7996
 9BW  H33  H  HCH3  0   0.249   6.3373  -0.2868   2.6248
 9BW  H34  H  HCH3  0   0.257   7.7271  -1.3048   3.0083

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
 9BW  NAS  CAM  aromatic  1.292  0.020  1.292
 9BW  NAS  CBA  aromatic  1.369  0.020  1.369
 9BW  CAM  SAV  aromatic  1.712  0.020  1.712
 9BW  CAA  CBA  single    1.492  0.020  1.492
 9BW  CBA  CBC  aromatic  1.370  0.020  1.370
 9BW  SAV  CBC  aromatic  1.727  0.020  1.727
 9BW  CBC  CBB  single    1.464  0.020  1.464
 9BW  CBB  CAL  aromatic  1.394  0.020  1.394
 9BW  CBB  CAK  aromatic  1.398  0.020  1.398
 9BW  CAL  CAJ  aromatic  1.388  0.020  1.388
 9BW  CAK  CAI  aromatic  1.383  0.020  1.383
 9BW  CAJ  CAZ  aromatic  1.389  0.020  1.389
 9BW  CAI  CAZ  aromatic  1.394  0.020  1.394
 9BW  CAZ  CAP  single    1.508  0.020  1.508
 9BW  CAP  NAT  single    1.447  0.020  1.447
 9BW  NAT  C    single    1.341  0.020  1.341
 9BW  CB   CA   single    1.537  0.020  1.537
 9BW  CB   CG   single    1.519  0.020  1.519
 9BW  C    O    double    1.221  0.020  1.221
 9BW  C    CA   single    1.523  0.020  1.523
 9BW  CA   N    single    1.451  0.020  1.451
 9BW  CG   OD1  single    1.408  0.020  1.408
 9BW  CG   CD2  single    1.525  0.020  1.525
 9BW  N    CD2  single    1.456  0.020  1.456
 9BW  N    CAY  single    1.341  0.020  1.341
 9BW  OAG  CAY  double    1.226  0.020  1.226
 9BW  CAY  CBG  single    1.526  0.020  1.526
 9BW  CAB  CBI  single    1.529  0.020  1.529
 9BW  CBG  CBI  single    1.556  0.020  1.556
 9BW  CBG  NAU  single    1.443  0.020  1.443
 9BW  CAC  CBI  single    1.530  0.020  1.530
 9BW  CBI  CAD  single    1.530  0.020  1.530
 9BW  NAU  CAX  single    1.347  0.020  1.347
 9BW  CAX  OAF  double    1.225  0.020  1.225
 9BW  CAX  CBE  single    1.487  0.020  1.487
 9BW  CBE  CAO  single    1.506  0.020  1.506
 9BW  CBE  CAN  single    1.506  0.020  1.506
 9BW  CAO  CAN  single    1.485  0.020  1.485
 9BW  CAN  H1   single    0.970  0.020  1.090
 9BW  CAN  H2   single    0.970  0.020  1.090
 9BW  CAO  H3   single    0.970  0.020  1.090
 9BW  CAO  H4   single    0.970  0.020  1.090
 9BW  CBE  H5   single    0.970  0.020  1.090
 9BW  NAU  H6   single    0.860  0.020  1.020
 9BW  CBG  H7   single    0.970  0.020  1.090
 9BW  CAD  H8   single    0.970  0.020  1.090
 9BW  CAD  H9   single    0.970  0.020  1.090
 9BW  CAD  H10  single    0.970  0.020  1.090
 9BW  CAB  H11  single    0.970  0.020  1.090
 9BW  CAB  H12  single    0.970  0.020  1.090
 9BW  CAB  H13  single    0.970  0.020  1.090
 9BW  CAC  H14  single    0.970  0.020  1.090
 9BW  CAC  H15  single    0.970  0.020  1.090
 9BW  CAC  H16  single    0.970  0.020  1.090
 9BW  CD2  H17  single    0.970  0.020  1.090
 9BW  CD2  H18  single    0.970  0.020  1.090
 9BW  CG   H19  single    0.970  0.020  1.090
 9BW  OD1  H20  single    0.850  0.020  0.980
 9BW  CB   H21  single    0.970  0.020  1.090
 9BW  CB   H22  single    0.970  0.020  1.090
 9BW  CA   H23  single    0.970  0.020  1.090
 9BW  NAT  H24  single    0.860  0.020  1.020
 9BW  CAP  H25  single    0.970  0.020  1.090
 9BW  CAP  H26  single    0.970  0.020  1.090
 9BW  CAI  H27  single    0.930  0.020  1.080
 9BW  CAK  H28  single    0.930  0.020  1.080
 9BW  CAJ  H29  single    0.930  0.020  1.080
 9BW  CAL  H30  single    0.930  0.020  1.080
 9BW  CAM  H31  single    0.930  0.020  1.080
 9BW  CAA  H32  single    0.970  0.020  1.090
 9BW  CAA  H33  single    0.970  0.020  1.090
 9BW  CAA  H34  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
 9BW  H2   CAN  H1   114.82  3.000
 9BW  H2   CAN  CBE  116.85  3.000
 9BW  H1   CAN  CBE  117.22  3.000
 9BW  H2   CAN  CAO  118.66  3.000
 9BW  H1   CAN  CAO  118.12  3.000
 9BW  CBE  CAN  CAO   60.47  3.000
 9BW  H4   CAO  H3   114.85  3.000
 9BW  H4   CAO  CBE  117.27  3.000
 9BW  H3   CAO  CBE  116.74  3.000
 9BW  H4   CAO  CAN  118.20  3.000
 9BW  H3   CAO  CAN  118.60  3.000
 9BW  CBE  CAO  CAN   60.46  3.000
 9BW  H5   CBE  CAX  116.48  3.000
 9BW  H5   CBE  CAO  116.68  3.000
 9BW  CAX  CBE  CAO  117.84  3.000
 9BW  H5   CBE  CAN  116.71  3.000
 9BW  CAO  CBE  CAN   59.07  3.000
 9BW  CAX  CBE  CAN  117.79  3.000
 9BW  NAU  CAX  OAF  123.37  3.000
 9BW  OAF  CAX  CBE  122.27  3.000
 9BW  NAU  CAX  CBE  114.35  3.000
 9BW  H6   NAU  CBG  117.47  3.000
 9BW  H6   NAU  CAX  118.35  3.000
 9BW  CBG  NAU  CAX  123.99  3.000
 9BW  H7   CBG  CAY  111.01  3.000
 9BW  H7   CBG  CBI  106.94  3.000
 9BW  CAY  CBG  CBI  112.83  3.000
 9BW  H7   CBG  NAU  106.27  3.000
 9BW  CBI  CBG  NAU  112.29  3.000
 9BW  CAY  CBG  NAU  107.33  3.000
 9BW  CAC  CBI  CAB  108.74  3.000
 9BW  CAC  CBI  CAD  109.23  3.000
 9BW  CAB  CBI  CAD  108.92  3.000
 9BW  CAD  CBI  CBG  112.34  3.000
 9BW  CAC  CBI  CBG  107.89  3.000
 9BW  CAB  CBI  CBG  109.66  3.000
 9BW  H10  CAD  H9   107.06  3.000
 9BW  H10  CAD  H8   108.11  3.000
 9BW  H9   CAD  H8   107.46  3.000
 9BW  H10  CAD  CBI  112.51  3.000
 9BW  H9   CAD  CBI  109.40  3.000
 9BW  H8   CAD  CBI  112.07  3.000
 9BW  H13  CAB  H12  107.46  3.000
 9BW  H13  CAB  H11  108.45  3.000
 9BW  H12  CAB  H11  107.17  3.000
 9BW  H13  CAB  CBI  112.22  3.000
 9BW  H12  CAB  CBI  109.71  3.000
 9BW  H11  CAB  CBI  111.63  3.000
 9BW  H16  CAC  H15  107.69  3.000
 9BW  H16  CAC  H14  107.89  3.000
 9BW  H15  CAC  H14  107.50  3.000
 9BW  H16  CAC  CBI  111.62  3.000
 9BW  H15  CAC  CBI  110.02  3.000
 9BW  H14  CAC  CBI  111.95  3.000
 9BW  N    CAY  OAG  120.69  3.000
 9BW  OAG  CAY  CBG  119.88  3.000
 9BW  N    CAY  CBG  119.43  3.000
 9BW  CA   N    CD2  111.77  3.000
 9BW  CD2  N    CAY  129.51  3.000
 9BW  CA   N    CAY  118.60  3.000
 9BW  H18  CD2  H17  108.15  3.000
 9BW  H18  CD2  CG   109.72  3.000
 9BW  H17  CD2  CG   112.50  3.000
 9BW  H18  CD2  N    111.38  3.000
 9BW  H17  CD2  N    112.34  3.000
 9BW  CG   CD2  N    102.70  3.000
 9BW  H19  CG   CB   112.05  3.000
 9BW  H19  CG   OD1  111.85  3.000
 9BW  CB   CG   OD1  107.90  3.000
 9BW  H19  CG   CD2  110.85  3.000
 9BW  OD1  CG   CD2  112.17  3.000
 9BW  CB   CG   CD2  101.57  3.000
 9BW  H20  OD1  CG   108.66  3.000
 9BW  H22  CB   H21  107.87  3.000
 9BW  H22  CB   CA   110.73  3.000
 9BW  H21  CB   CA   112.33  3.000
 9BW  H22  CB   CG   108.96  3.000
 9BW  H21  CB   CG   113.20  3.000
 9BW  CA   CB   CG   103.71  3.000
 9BW  H23  CA   C    110.34  3.000
 9BW  H23  CA   CB   110.68  3.000
 9BW  C    CA   CB   110.50  3.000
 9BW  H23  CA   N    110.22  3.000
 9BW  C    CA   N    111.28  3.000
 9BW  CB   CA   N    103.66  3.000
 9BW  NAT  C    O    124.07  3.000
 9BW  O    C    CA   121.67  3.000
 9BW  NAT  C    CA   114.15  3.000
 9BW  H24  NAT  CAP  117.15  3.000
 9BW  H24  NAT  C    118.59  3.000
 9BW  CAP  NAT  C    124.02  3.000
 9BW  H26  CAP  H25  107.14  3.000
 9BW  H26  CAP  CAZ  109.88  3.000
 9BW  H25  CAP  CAZ  110.59  3.000
 9BW  H26  CAP  NAT  108.40  3.000
 9BW  H25  CAP  NAT  108.27  3.000
 9BW  CAZ  CAP  NAT  112.38  3.000
 9BW  CAJ  CAZ  CAI  118.42  3.000
 9BW  CAI  CAZ  CAP  120.74  3.000
 9BW  CAJ  CAZ  CAP  120.83  3.000
 9BW  H27  CAI  CAK  119.15  3.000
 9BW  H27  CAI  CAZ  120.06  3.000
 9BW  CAK  CAI  CAZ  120.79  3.000
 9BW  H28  CAK  CBB  119.99  3.000
 9BW  H28  CAK  CAI  119.18  3.000
 9BW  CBB  CAK  CAI  120.83  3.000
 9BW  H29  CAJ  CAL  119.20  3.000
 9BW  H29  CAJ  CAZ  119.77  3.000
 9BW  CAL  CAJ  CAZ  121.03  3.000
 9BW  H30  CAL  CBB  120.12  3.000
 9BW  H30  CAL  CAJ  119.28  3.000
 9BW  CBB  CAL  CAJ  120.60  3.000
 9BW  CBC  CBB  CAL  120.93  3.000
 9BW  CAL  CBB  CAK  118.32  3.000
 9BW  CBC  CBB  CAK  120.75  3.000
 9BW  CBA  CBC  SAV  109.26  3.000
 9BW  SAV  CBC  CBB  120.85  3.000
 9BW  CBA  CBC  CBB  129.89  3.000
 9BW  CAM  SAV  CBC   89.47  3.000
 9BW  H31  CAM  NAS  124.12  3.000
 9BW  H31  CAM  SAV  121.05  3.000
 9BW  NAS  CAM  SAV  114.83  3.000
 9BW  CBA  NAS  CAM  111.74  3.000
 9BW  CAA  CBA  NAS  118.80  3.000
 9BW  CAA  CBA  CBC  126.48  3.000
 9BW  NAS  CBA  CBC  114.70  3.000
 9BW  H34  CAA  H33  108.29  3.000
 9BW  H34  CAA  H32  107.31  3.000
 9BW  H33  CAA  H32  107.70  3.000
 9BW  H34  CAA  CBA  110.20  3.000
 9BW  H33  CAA  CBA  111.91  3.000
 9BW  H32  CAA  CBA  111.27  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
 9BW  CONST_01  CBB  CAL  CAJ  CAZ     0.00   0.0  0
 9BW  CONST_02  CBB  CAK  CAI  CAZ     0.00   0.0  0
 9BW  CONST_03  CBC  CBB  CAK  CAI   180.00   0.0  0
 9BW  CONST_04  CAL  CBB  CAK  CAI     0.00   0.0  0
 9BW  CONST_05  CAL  CAJ  CAZ  CAI     0.00   0.0  0
 9BW  CONST_08  CAJ  CAL  CBB  CAK     0.00   0.0  0
 9BW  CONST_09  CAJ  CAZ  CAI  CAK     0.00   0.0  0
 9BW  CONST_10  CBC  CBB  CAL  CAJ   180.00   0.0  0
 9BW  CONST_13  NAS  CBA  CBC  CBB   180.00   0.0  0
 9BW  CONST_14  CAM  SAV  CBC  CBB   180.00   0.0  0
 9BW  CONST_15  CAM  NAS  CBA  CBC     0.00   0.0  0
 9BW  CONST_16  NAS  CAM  SAV  CBC     0.00   0.0  0
 9BW  CONST_17  CBA  NAS  CAM  SAV     0.00   0.0  0
 9BW  CONST_18  NAS  CBA  CBC  SAV     0.00   0.0  0
 9BW  CONST_19  CBA  CBC  SAV  CAM     0.00   0.0  0
 9BW  CONST_20  CAL  CAJ  CAZ  CAP   180.00   0.0  0
 9BW  CONST_21  CAK  CAI  CAZ  CAP   180.00   0.0  0
 9BW  CONST_22  CAA  CBA  CBC  CBB     0.00   0.0  0
 9BW  CONST_23  CAA  CBA  CBC  SAV   180.00   0.0  0
 9BW  CONST_24  CAA  CBA  NAS  CAM   180.00   0.0  0
 9BW  CONST_25  H30  CAL  CAJ  CAZ   180.00   0.0  0
 9BW  CONST_26  H28  CAK  CAI  CAZ   180.00   0.0  0
 9BW  CONST_27  H29  CAJ  CAZ  CAI   180.00   0.0  0
 9BW  CONST_28  H27  CAI  CAZ  CAJ   180.00   0.0  0
 9BW  CONST_29  H31  CAM  SAV  CBC   180.00   0.0  0
 9BW  CONST_30  CA   N    CAY  CBG   180.00   0.0  0
 9BW  CONST_31  CD2  N    CAY  CBG     0.00   0.0  0
 9BW  CONST_32  CA   N    CAY  OAG     0.00   0.0  0
 9BW  CONST_33  CD2  N    CAY  OAG   180.00   0.0  0
 9BW  CONST_34  CBG  NAU  CAX  CBE   180.00   0.0  0
 9BW  CONST_35  CAP  NAT  C    CA    180.00   0.0  0
 9BW  CONST_36  H6   NAU  CAX  CBE     0.00   0.0  0
 9BW  CONST_37  H24  NAT  C    CA      0.00   0.0  0
 9BW  CONST_38  CBG  NAU  CAX  OAF     0.00   0.0  0
 9BW  CONST_39  CAP  NAT  C    O       0.00   0.0  0
 9BW  Var_01    CA   N    CD2  CG     23.56  30.0  1
 9BW  Var_02    CAX  CBE  CAO  CAN  -107.36  30.0  1
 9BW  Var_03    NAU  CAX  CBE  CAN   146.14  30.0  1
 9BW  Var_04    CAJ  CAZ  CAP  NAT  -113.30  30.0  2
 9BW  Var_05    H32  CAA  CBA  CBC  -102.44  30.0  2
 9BW  Var_06    CAZ  CAP  NAT  C     -98.07  30.0  1
 9BW  Var_07    H11  CAB  CBI  CBG    57.37  30.0  3
 9BW  Var_08    H14  CAC  CBI  CBG    64.10  30.0  3
 9BW  Var_09    H8   CAD  CBI  CBG    67.24  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
 9BW  chir_02  CBG  CAY  CBI  NAU  positiv
 9BW  chir_03  CG   OD1  CB   CD2  positiv
 9BW  chir_04  CA   N    C    CB   positiv
 9BW  chir_05  CBE  CAX  CAO  CAN  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
 9BW  plan-1  CBB  0.020
 9BW  plan-1  CBC  0.020
 9BW  plan-1  SAV  0.020
 9BW  plan-1  CAM  0.020
 9BW  plan-1  NAS  0.020
 9BW  plan-1  CBA  0.020
 9BW  plan-1  CAA  0.020
 9BW  plan-1  H31  0.020
 9BW  plan-2  CAP  0.020
 9BW  plan-2  CAZ  0.020
 9BW  plan-2  CAI  0.020
 9BW  plan-2  CAK  0.020
 9BW  plan-2  CAJ  0.020
 9BW  plan-2  CAL  0.020
 9BW  plan-2  CBB  0.020
 9BW  plan-2  CBC  0.020
 9BW  plan-2  H27  0.020
 9BW  plan-2  H28  0.020
 9BW  plan-2  H29  0.020
 9BW  plan-2  H30  0.020
 9BW  plan-3  CA   0.020
 9BW  plan-3  C    0.020
 9BW  plan-3  O    0.020
 9BW  plan-3  NAT  0.020
 9BW  plan-3  CAP  0.020
 9BW  plan-3  H24  0.020
 9BW  plan-4  CBE  0.020
 9BW  plan-4  CAX  0.020
 9BW  plan-4  OAF  0.020
 9BW  plan-4  NAU  0.020
 9BW  plan-4  CBG  0.020
 9BW  plan-4  H6   0.020
 9BW  plan-5  CBG  0.020
 9BW  plan-5  CAY  0.020
 9BW  plan-5  OAG  0.020
 9BW  plan-5  N    0.020
 9BW  plan-5  CD2  0.020
 9BW  plan-5  CA   0.020

