# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version 1.18.1-3865-
#   - file written: Mon Jun 15 22:31:34 2020
#   Inital geometry file: a 165 line input string
#   Ligand name: (2~{S},4~{R})-1-[(2~{S})-3,3-dimethyl-2-(oxetan-3-ylcarbonylamino)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)C4COC4)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
 9B8  9B8  (2~{S},4~{R})-1-[(2~{S})-3,3-dimethyl-2-(oxetan-3-ylcarbonylamino)butanoyl]-~{N}-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]-4-oxidanyl-pyrrolidine-2-carboxamide  ligand  70  36  .  2022-03-11  2022-03-11
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as OK
;

data_comp_9B8
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
 9B8  CAO  C  C     0  -0.115  -7.3176   2.0208   2.3737
 9B8  OAV  O  O     0  -0.509  -7.4749   1.4196   3.6619
 9B8  CAP  C  C     0  -0.114  -6.1231   0.9517   3.6526
 9B8  CBF  C  C     0  -0.523  -5.8580   1.5509   2.2630
 9B8  CAY  C  C     0   0.595  -5.5979   0.5439   1.1720
 9B8  OAF  O  O     0  -0.490  -6.3056  -0.4449   1.0404
 9B8  NAU  N  NH1   0  -0.644  -4.5543   0.8257   0.3746
 9B8  CBH  C  CH1   0  -0.182  -4.1337  -0.0130  -0.7223
 9B8  CBJ  C  CT    0  -0.088  -4.3566   0.6646  -2.1065
 9B8  CAD  C  CH3   0  -0.668  -4.0094  -0.3286  -3.2169
 9B8  CAB  C  CH3   0  -0.643  -5.8387   1.0272  -2.2220
 9B8  CAC  C  CH3   0  -0.652  -3.5174   1.9311  -2.2815
 9B8  CAZ  C  C     0   0.595  -2.6755  -0.3888  -0.4795
 9B8  OAG  O  O     0  -0.496  -1.8776   0.4599  -0.0980
 9B8  N    N  NR5   0  -0.475  -2.2855  -1.6537  -0.6949
 9B8  CD2  C  CH2   0  -0.305  -3.0974  -2.8271  -0.9873
 9B8  CG   C  CR15  0   0.001  -2.2379  -3.9703  -0.4583
 9B8  OD1  O  OH1   0  -0.667  -2.3034  -4.0786   0.9438
 9B8  CB   C  CH2   0  -0.496  -0.8415  -3.4977  -0.8261
 9B8  CA   C  CR15  0  -0.176  -0.8824  -1.9911  -0.5319
 9B8  C    C  C     0   0.572  -0.0165  -1.2165  -1.5169
 9B8  O    O  O     0  -0.487  -0.3986  -0.9539  -2.6467
 9B8  NAT  N  NH1   0  -0.635   1.2095  -0.9149  -1.0739
 9B8  CAN  C  CH2   0  -0.318   2.1866  -0.2510  -1.9171
 9B8  CBA  C  CR6   0   0.043   3.4284   0.0615  -1.1321
 9B8  CAI  C  CR16  0  -0.277   4.5660  -0.7296  -1.2494
 9B8  CAK  C  CR16  0  -0.293   5.7080  -0.4449  -0.5175
 9B8  CAJ  C  CR16  0  -0.264   3.4596   1.1471  -0.2608
 9B8  CAL  C  CR16  0  -0.293   4.5996   1.4398   0.4693
 9B8  CBC  C  CR6   0   0.087   5.7408   0.6427   0.3560
 9B8  CBD  C  CR5   0  -0.312   6.9474   0.9514   1.1246
 9B8  SAW  S  S2    0   0.224   8.5069   0.9075   0.3847
 9B8  CAM  C  CR15  0  -0.222   9.2104   1.3527   1.8805
 9B8  NAS  N  N     0  -0.373   8.3697   1.5217   2.8472
 9B8  CBB  C  CR5   0   0.323   7.0812   1.2984   2.4432
 9B8  CAA  C  CH3   0  -0.745   5.9799   1.4157   3.4435
 9B8  H1   H  H     0   0.223  -8.0022   1.6049   1.6301
 9B8  H2   H  H     0   0.228  -7.4392   3.1064   2.3996
 9B8  H3   H  H     0   0.227  -5.5222   1.3911   4.4525
 9B8  H4   H  H     0   0.223  -6.0550  -0.1372   3.7156
 9B8  H5   H  H     0   0.289  -5.1312   2.3624   2.2630
 9B8  H6   H  HNH1  0   0.402  -3.9992   1.6418   0.5776
 9B8  H7   H  HCH1  0   0.274  -4.7729  -0.8945  -0.7009
 9B8  H8   H  HCH3  0   0.225  -4.6322  -1.2249  -3.1614
 9B8  H9   H  HCH3  0   0.236  -4.1916   0.1274  -4.1917
 9B8  H10  H  HCH3  0   0.248  -2.9632  -0.6351  -3.1892
 9B8  H11  H  HCH3  0   0.229  -6.1308   1.7953  -1.5054
 9B8  H12  H  HCH3  0   0.234  -6.0458   1.4155  -3.2209
 9B8  H13  H  HCH3  0   0.227  -6.4790   0.1571  -2.0648
 9B8  H14  H  HCH3  0   0.236  -2.4502   1.7186  -2.3327
 9B8  H15  H  HCH3  0   0.228  -3.8001   2.4224  -3.2142
 9B8  H16  H  HCH3  0   0.223  -3.6808   2.6517  -1.4779
 9B8  H17  H  HCH2  0   0.267  -4.0741  -2.7854  -0.5051
 9B8  H18  H  HCH2  0   0.252  -3.2545  -2.9484  -2.0620
 9B8  H19  H  HCR5  0   0.248  -2.4978  -4.9130  -0.9520
 9B8  H20  H  HOH1  0   0.455  -3.1993  -4.3272   1.1926
 9B8  H21  H  HCH2  0   0.276  -0.0555  -4.0082  -0.2718
 9B8  H22  H  HCH2  0   0.264  -0.6762  -3.6783  -1.8897
 9B8  H23  H  HCR5  0   0.281  -0.5599  -1.7893   0.4941
 9B8  H24  H  HNH1  0   0.406   1.4710  -1.1568  -0.1315
 9B8  H25  H  HCH2  0   0.257   2.4351  -0.8815  -2.7741
 9B8  H26  H  HCH2  0   0.258   1.7546   0.6709  -2.3139
 9B8  H27  H  HCR6  0   0.260   4.5644  -1.5803  -1.9199
 9B8  H28  H  HCR6  0   0.258   6.5766  -1.0842  -0.6192
 9B8  H29  H  HCR6  0   0.259   2.5897   1.7857  -0.1648
 9B8  H30  H  HCR6  0   0.264   4.6088   2.3100   1.1128
 9B8  H31  H  HCR5  0   0.302  10.2804   1.4741   1.9795
 9B8  H32  H  HCH3  0   0.255   5.6995   2.4580   3.6074
 9B8  H33  H  HCH3  0   0.250   5.0872   0.8795   3.1274
 9B8  H34  H  HCH3  0   0.258   6.2998   1.0104   4.4028

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
 9B8  NAS  CAM  aromatic  1.292  0.020  1.292
 9B8  NAS  CBB  aromatic  1.369  0.020  1.369
 9B8  CAM  SAW  aromatic  1.712  0.020  1.712
 9B8  CAA  CBB  single    1.492  0.020  1.492
 9B8  CBB  CBD  aromatic  1.370  0.020  1.370
 9B8  SAW  CBD  aromatic  1.727  0.020  1.727
 9B8  CBD  CBC  single    1.464  0.020  1.464
 9B8  CBC  CAK  aromatic  1.395  0.020  1.395
 9B8  CBC  CAL  aromatic  1.397  0.020  1.397
 9B8  CAK  CAI  aromatic  1.386  0.020  1.386
 9B8  CAL  CAJ  aromatic  1.385  0.020  1.385
 9B8  CAI  CBA  aromatic  1.391  0.020  1.391
 9B8  CAJ  CBA  aromatic  1.392  0.020  1.392
 9B8  CBA  CAN  single    1.502  0.020  1.502
 9B8  CAN  NAT  single    1.451  0.020  1.451
 9B8  NAT  C    single    1.338  0.020  1.338
 9B8  C    O    double    1.221  0.020  1.221
 9B8  C    CA   single    1.523  0.020  1.523
 9B8  CB   CA   single    1.536  0.020  1.536
 9B8  CB   CG   single    1.519  0.020  1.519
 9B8  CA   N    single    1.452  0.020  1.452
 9B8  CG   OD1  single    1.408  0.020  1.408
 9B8  CG   CD2  single    1.525  0.020  1.525
 9B8  N    CD2  single    1.457  0.020  1.457
 9B8  N    CAZ  single    1.341  0.020  1.341
 9B8  OAG  CAZ  double    1.226  0.020  1.226
 9B8  CAZ  CBH  single    1.525  0.020  1.525
 9B8  CAD  CBJ  single    1.530  0.020  1.530
 9B8  CBH  CBJ  single    1.557  0.020  1.557
 9B8  CBH  NAU  single    1.443  0.020  1.443
 9B8  CAB  CBJ  single    1.530  0.020  1.530
 9B8  CBJ  CAC  single    1.529  0.020  1.529
 9B8  NAU  CAY  single    1.343  0.020  1.343
 9B8  CAY  OAF  double    1.223  0.020  1.223
 9B8  CAY  CBF  single    1.507  0.020  1.507
 9B8  CAP  CBF  single    1.536  0.020  1.536
 9B8  CAP  OAV  single    1.431  0.020  1.431
 9B8  CBF  CAO  single    1.537  0.020  1.537
 9B8  OAV  CAO  single    1.430  0.020  1.430
 9B8  CAO  H1   single    0.970  0.020  1.090
 9B8  CAO  H2   single    0.970  0.020  1.090
 9B8  CAP  H3   single    0.970  0.020  1.090
 9B8  CAP  H4   single    0.970  0.020  1.090
 9B8  CBF  H5   single    0.970  0.020  1.090
 9B8  NAU  H6   single    0.860  0.020  1.020
 9B8  CBH  H7   single    0.970  0.020  1.090
 9B8  CAD  H8   single    0.970  0.020  1.090
 9B8  CAD  H9   single    0.970  0.020  1.090
 9B8  CAD  H10  single    0.970  0.020  1.090
 9B8  CAB  H11  single    0.970  0.020  1.090
 9B8  CAB  H12  single    0.970  0.020  1.090
 9B8  CAB  H13  single    0.970  0.020  1.090
 9B8  CAC  H14  single    0.970  0.020  1.090
 9B8  CAC  H15  single    0.970  0.020  1.090
 9B8  CAC  H16  single    0.970  0.020  1.090
 9B8  CD2  H17  single    0.970  0.020  1.090
 9B8  CD2  H18  single    0.970  0.020  1.090
 9B8  CG   H19  single    0.970  0.020  1.090
 9B8  OD1  H20  single    0.850  0.020  0.980
 9B8  CB   H21  single    0.970  0.020  1.090
 9B8  CB   H22  single    0.970  0.020  1.090
 9B8  CA   H23  single    0.970  0.020  1.090
 9B8  NAT  H24  single    0.860  0.020  1.020
 9B8  CAN  H25  single    0.970  0.020  1.090
 9B8  CAN  H26  single    0.970  0.020  1.090
 9B8  CAI  H27  single    0.930  0.020  1.080
 9B8  CAK  H28  single    0.930  0.020  1.080
 9B8  CAJ  H29  single    0.930  0.020  1.080
 9B8  CAL  H30  single    0.930  0.020  1.080
 9B8  CAM  H31  single    0.930  0.020  1.080
 9B8  CAA  H32  single    0.970  0.020  1.090
 9B8  CAA  H33  single    0.970  0.020  1.090
 9B8  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
 9B8  H2   CAO  H1   108.93  3.000
 9B8  H2   CAO  CBF  114.27  3.000
 9B8  H1   CAO  CBF  115.43  3.000
 9B8  H2   CAO  OAV  112.58  3.000
 9B8  H1   CAO  OAV  112.57  3.000
 9B8  CBF  CAO  OAV   92.34  3.000
 9B8  CAP  OAV  CAO   91.59  3.000
 9B8  H4   CAP  H3   108.92  3.000
 9B8  H4   CAP  CBF  115.47  3.000
 9B8  H3   CAP  CBF  114.22  3.000
 9B8  H4   CAP  OAV  112.61  3.000
 9B8  H3   CAP  OAV  112.54  3.000
 9B8  CBF  CAP  OAV   92.37  3.000
 9B8  H5   CBF  CAY  112.49  3.000
 9B8  H5   CBF  CAP  113.93  3.000
 9B8  CAY  CBF  CAP  115.08  3.000
 9B8  H5   CBF  CAO  113.94  3.000
 9B8  CAP  CBF  CAO   83.70  3.000
 9B8  CAY  CBF  CAO  114.85  3.000
 9B8  NAU  CAY  OAF  123.73  3.000
 9B8  OAF  CAY  CBF  121.21  3.000
 9B8  NAU  CAY  CBF  115.06  3.000
 9B8  H6   NAU  CBH  117.59  3.000
 9B8  H6   NAU  CAY  118.58  3.000
 9B8  CBH  NAU  CAY  123.75  3.000
 9B8  H7   CBH  CAZ  111.01  3.000
 9B8  H7   CBH  CBJ  106.59  3.000
 9B8  CAZ  CBH  CBJ  112.68  3.000
 9B8  H7   CBH  NAU  106.52  3.000
 9B8  CBJ  CBH  NAU  112.40  3.000
 9B8  CAZ  CBH  NAU  107.50  3.000
 9B8  CAC  CBJ  CAB  109.06  3.000
 9B8  CAC  CBJ  CAD  109.27  3.000
 9B8  CAB  CBJ  CAD  108.60  3.000
 9B8  CAC  CBJ  CBH  112.55  3.000
 9B8  CAB  CBJ  CBH  107.99  3.000
 9B8  CAD  CBJ  CBH  109.29  3.000
 9B8  H10  CAD  H9   107.47  3.000
 9B8  H10  CAD  H8   108.36  3.000
 9B8  H9   CAD  H8   107.03  3.000
 9B8  H10  CAD  CBJ  112.44  3.000
 9B8  H9   CAD  CBJ  109.83  3.000
 9B8  H8   CAD  CBJ  111.48  3.000
 9B8  H13  CAB  H12  107.70  3.000
 9B8  H13  CAB  H11  108.04  3.000
 9B8  H12  CAB  H11  107.46  3.000
 9B8  H13  CAB  CBJ  111.62  3.000
 9B8  H12  CAB  CBJ  109.70  3.000
 9B8  H11  CAB  CBJ  112.14  3.000
 9B8  H16  CAC  H15  107.05  3.000
 9B8  H16  CAC  H14  108.06  3.000
 9B8  H15  CAC  H14  107.54  3.000
 9B8  H16  CAC  CBJ  112.35  3.000
 9B8  H15  CAC  CBJ  109.17  3.000
 9B8  H14  CAC  CBJ  112.42  3.000
 9B8  N    CAZ  OAG  120.92  3.000
 9B8  OAG  CAZ  CBH  120.08  3.000
 9B8  N    CAZ  CBH  119.00  3.000
 9B8  CA   N    CD2  111.95  3.000
 9B8  CD2  N    CAZ  129.05  3.000
 9B8  CA   N    CAZ  118.82  3.000
 9B8  H18  CD2  H17  108.09  3.000
 9B8  H18  CD2  CG   109.81  3.000
 9B8  H17  CD2  CG   112.35  3.000
 9B8  H18  CD2  N    111.53  3.000
 9B8  H17  CD2  N    112.32  3.000
 9B8  CG   CD2  N    102.71  3.000
 9B8  H19  CG   CB   112.13  3.000
 9B8  H19  CG   OD1  111.81  3.000
 9B8  CB   CG   OD1  107.93  3.000
 9B8  H19  CG   CD2  110.80  3.000
 9B8  OD1  CG   CD2  112.14  3.000
 9B8  CB   CG   CD2  101.59  3.000
 9B8  H20  OD1  CG   108.70  3.000
 9B8  H22  CB   H21  108.01  3.000
 9B8  H22  CB   CA   110.68  3.000
 9B8  H21  CB   CA   112.44  3.000
 9B8  H22  CB   CG   108.88  3.000
 9B8  H21  CB   CG   113.23  3.000
 9B8  CA   CB   CG   103.55  3.000
 9B8  H23  CA   C    110.17  3.000
 9B8  H23  CA   CB   110.66  3.000
 9B8  C    CA   CB   111.09  3.000
 9B8  H23  CA   N    110.31  3.000
 9B8  CB   CA   N    103.43  3.000
 9B8  C    CA   N    111.01  3.000
 9B8  NAT  C    O    122.99  3.000
 9B8  O    C    CA   121.98  3.000
 9B8  NAT  C    CA   114.93  3.000
 9B8  H24  NAT  CAN  118.59  3.000
 9B8  H24  NAT  C    119.57  3.000
 9B8  CAN  NAT  C    121.84  3.000
 9B8  H26  CAN  H25  106.98  3.000
 9B8  H26  CAN  CBA  109.94  3.000
 9B8  H25  CAN  CBA  110.00  3.000
 9B8  H26  CAN  NAT  109.32  3.000
 9B8  H25  CAN  NAT  110.17  3.000
 9B8  CBA  CAN  NAT  110.37  3.000
 9B8  CAJ  CBA  CAI  118.55  3.000
 9B8  CAJ  CBA  CAN  120.52  3.000
 9B8  CAI  CBA  CAN  120.92  3.000
 9B8  H27  CAI  CAK  119.30  3.000
 9B8  H27  CAI  CBA  119.85  3.000
 9B8  CAK  CAI  CBA  120.84  3.000
 9B8  H28  CAK  CBC  119.99  3.000
 9B8  H28  CAK  CAI  119.33  3.000
 9B8  CBC  CAK  CAI  120.67  3.000
 9B8  H29  CAJ  CAL  119.32  3.000
 9B8  H29  CAJ  CBA  119.80  3.000
 9B8  CAL  CAJ  CBA  120.87  3.000
 9B8  H30  CAL  CBC  120.01  3.000
 9B8  H30  CAL  CAJ  119.36  3.000
 9B8  CBC  CAL  CAJ  120.61  3.000
 9B8  CBD  CBC  CAL  120.71  3.000
 9B8  CAL  CBC  CAK  118.45  3.000
 9B8  CBD  CBC  CAK  120.83  3.000
 9B8  CBB  CBD  SAW  109.31  3.000
 9B8  SAW  CBD  CBC  120.94  3.000
 9B8  CBB  CBD  CBC  129.75  3.000
 9B8  CAM  SAW  CBD   89.44  3.000
 9B8  H31  CAM  NAS  124.09  3.000
 9B8  H31  CAM  SAW  121.05  3.000
 9B8  NAS  CAM  SAW  114.85  3.000
 9B8  CBB  NAS  CAM  111.73  3.000
 9B8  CAA  CBB  NAS  118.95  3.000
 9B8  CAA  CBB  CBD  126.36  3.000
 9B8  NAS  CBB  CBD  114.67  3.000
 9B8  H34  CAA  H33  108.25  3.000
 9B8  H34  CAA  H32  107.36  3.000
 9B8  H33  CAA  H32  107.66  3.000
 9B8  H34  CAA  CBB  110.14  3.000
 9B8  H33  CAA  CBB  111.83  3.000
 9B8  H32  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
 9B8  CONST_01  CBC  CAK  CAI  CBA     0.00   0.0  0
 9B8  CONST_02  CBC  CAL  CAJ  CBA     0.00   0.0  0
 9B8  CONST_03  CBD  CBC  CAK  CAI   180.00   0.0  0
 9B8  CONST_04  CAL  CBC  CAK  CAI     0.00   0.0  0
 9B8  CONST_05  CAL  CAJ  CBA  CAI     0.00   0.0  0
 9B8  CONST_08  CAJ  CAL  CBC  CAK     0.00   0.0  0
 9B8  CONST_09  CAJ  CBA  CAI  CAK     0.00   0.0  0
 9B8  CONST_10  CBD  CBC  CAL  CAJ   180.00   0.0  0
 9B8  CONST_13  NAS  CBB  CBD  CBC   180.00   0.0  0
 9B8  CONST_14  CAM  SAW  CBD  CBC   180.00   0.0  0
 9B8  CONST_15  CAM  NAS  CBB  CBD     0.00   0.0  0
 9B8  CONST_16  NAS  CAM  SAW  CBD     0.00   0.0  0
 9B8  CONST_17  CBB  NAS  CAM  SAW     0.00   0.0  0
 9B8  CONST_18  NAS  CBB  CBD  SAW     0.00   0.0  0
 9B8  CONST_19  CBB  CBD  SAW  CAM     0.00   0.0  0
 9B8  CONST_20  CAK  CAI  CBA  CAN   180.00   0.0  0
 9B8  CONST_21  CAL  CAJ  CBA  CAN   180.00   0.0  0
 9B8  CONST_22  CAA  CBB  CBD  CBC     0.00   0.0  0
 9B8  CONST_23  CAA  CBB  CBD  SAW   180.00   0.0  0
 9B8  CONST_24  CAA  CBB  NAS  CAM   180.00   0.0  0
 9B8  CONST_25  H28  CAK  CAI  CBA   180.00   0.0  0
 9B8  CONST_26  H30  CAL  CAJ  CBA   180.00   0.0  0
 9B8  CONST_27  H29  CAJ  CBA  CAI   180.00   0.0  0
 9B8  CONST_28  H27  CAI  CBA  CAJ   180.00   0.0  0
 9B8  CONST_29  H31  CAM  SAW  CBD   180.00   0.0  0
 9B8  CONST_30  CA   N    CAZ  CBH   180.00   0.0  0
 9B8  CONST_31  CD2  N    CAZ  CBH     0.00   0.0  0
 9B8  CONST_32  CA   N    CAZ  OAG     0.00   0.0  0
 9B8  CONST_33  CD2  N    CAZ  OAG   180.00   0.0  0
 9B8  CONST_34  CBH  NAU  CAY  CBF   180.00   0.0  0
 9B8  CONST_35  CAN  NAT  C    CA    180.00   0.0  0
 9B8  CONST_36  H6   NAU  CAY  CBF     0.00   0.0  0
 9B8  CONST_37  H24  NAT  C    CA      0.00   0.0  0
 9B8  CONST_38  CBH  NAU  CAY  OAF     0.00   0.0  0
 9B8  CONST_39  CAN  NAT  C    O       0.00   0.0  0
 9B8  Var_01    CBF  CAP  OAV  CAO    -0.51  30.0  1
 9B8  Var_02    CA   N    CD2  CG     21.81  30.0  1
 9B8  Var_03    CAI  CBA  CAN  NAT   101.52  30.0  2
 9B8  Var_04    H32  CAA  CBB  CBD  -101.13  30.0  2
 9B8  Var_05    CBA  CAN  NAT  C     175.43  30.0  1
 9B8  Var_06    H8   CAD  CBJ  CBH    59.83  30.0  3
 9B8  Var_07    H11  CAB  CBJ  CBH    66.19  30.0  3
 9B8  Var_08    H14  CAC  CBJ  CBH    67.29  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
 9B8  chir_01  CBF  CAY  CAP  CAO  positiv
 9B8  chir_02  CBH  NAU  CBJ  CAZ  negativ
 9B8  chir_03  CG   OD1  CB   CD2  positiv
 9B8  chir_04  CA   N    CB   C    negativ

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
 9B8  plan-1  CBC  0.020
 9B8  plan-1  CBD  0.020
 9B8  plan-1  SAW  0.020
 9B8  plan-1  CAM  0.020
 9B8  plan-1  NAS  0.020
 9B8  plan-1  CBB  0.020
 9B8  plan-1  CAA  0.020
 9B8  plan-1  H31  0.020
 9B8  plan-2  CAN  0.020
 9B8  plan-2  CBA  0.020
 9B8  plan-2  CAI  0.020
 9B8  plan-2  CAK  0.020
 9B8  plan-2  CAJ  0.020
 9B8  plan-2  CAL  0.020
 9B8  plan-2  CBC  0.020
 9B8  plan-2  CBD  0.020
 9B8  plan-2  H27  0.020
 9B8  plan-2  H28  0.020
 9B8  plan-2  H29  0.020
 9B8  plan-2  H30  0.020
 9B8  plan-3  CA   0.020
 9B8  plan-3  C    0.020
 9B8  plan-3  O    0.020
 9B8  plan-3  NAT  0.020
 9B8  plan-3  CAN  0.020
 9B8  plan-3  H24  0.020
 9B8  plan-4  CBF  0.020
 9B8  plan-4  CAY  0.020
 9B8  plan-4  OAF  0.020
 9B8  plan-4  NAU  0.020
 9B8  plan-4  CBH  0.020
 9B8  plan-4  H6   0.020
 9B8  plan-5  CBH  0.020
 9B8  plan-5  CAZ  0.020
 9B8  plan-5  OAG  0.020
 9B8  plan-5  N    0.020
 9B8  plan-5  CD2  0.020
 9B8  plan-5  CA   0.020

