# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Fri Apr 17 04:15:45 2020
#   Inital geometry file: a 164 line input string
#   Ligand name: (2R)-3-cyclopentyl-N-(5-methoxy[1,3]thiazolo[5,4-b]pyridin-2-yl)-2-{4-[(4-methylpiperazin-1-yl)sulfonyl]phenyl}propanamide
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: COc1ccc2nc(NC(=O)[C@H](CC3CCCC3)c4ccc(cc4)[S](=O)(=O)N5CCN(C)CC5)sc2n1
#
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
 B84  B84  (2R)-3-cyclopentyl-N-(5-methoxy[1,3]thiazolo[5,4-b]pyridin-2-yl)-2-{4-[(4-methylpiperazin-1-yl)sulfonyl]phenyl}propanamide  ligand  70  37  .  2021-08-06  2021-08-06  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_B84
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
 B84  S1    S  S     0   1.377  -5.4859   0.3323   0.2841
 B84  O2    O  OS    0  -0.652  -6.2514   0.9197  -0.8030
 B84  O3    O  OS    0  -0.652  -5.9496   0.4855   1.6531
 B84  N4    N  N     0  -0.567  -5.3885  -1.2921  -0.0134
 B84  C5    C  CH2   0  -0.317  -4.6923  -2.1010   0.9895
 B84  C8    C  CH2   0  -0.277  -5.0260  -3.5630   0.7604
 B84  N11   N  NT    0  -0.415  -4.6654  -3.9676  -0.5813
 B84  C12   C  CH2   0  -0.277  -5.3731  -3.1633  -1.5542
 B84  C15   C  CH2   0  -0.317  -5.0453  -1.6927  -1.3785
 B84  C18   C  CH3   0  -0.520  -4.8844  -5.3806  -0.7911
 B84  C22   C  CR6   0  -0.212  -3.8275   0.9431   0.1863
 B84  C23   C  CR16  0  -0.216  -3.3049   1.3022  -1.0484
 B84  C25   C  CR16  0  -0.302  -1.9762   1.6888  -1.1312
 B84  C27   C  CR6   0   0.191  -1.1677   1.7274   0.0000
 B84  C28   C  CR16  0  -0.280  -1.7194   1.3839   1.2327
 B84  C30   C  CR16  0  -0.222  -3.0424   0.9894   1.3321
 B84  C32   C  CH1   0  -0.537   0.2748   2.1393  -0.1264
 B84  C34   C  CH2   0  -0.422   0.6685   3.2740   0.8389
 B84  C37   C  CH1   0  -0.225  -0.1330   4.5489   0.6181
 B84  C39   C  CH2   0  -0.435   0.3088   5.6930   1.5641
 B84  C42   C  CH2   0  -0.446   0.4031   6.9622   0.6953
 B84  C45   C  CH2   0  -0.443  -0.3426   6.6131  -0.5928
 B84  C48   C  CH2   0  -0.440  -0.0127   5.1383  -0.7924
 B84  C51   C  C     0   0.613   1.1945   0.9566   0.1134
 B84  O52   O  O     0  -0.430   0.9849   0.0828   0.9292
 B84  N53   N  NH1   0  -0.701   2.3315   0.9666  -0.6389
 B84  C55   C  CR5   0   0.304   3.3471   0.0495  -0.5444
 B84  S56   S  S2    0   0.219   3.2718  -1.2910   0.5766
 B84  C57   C  CR56  0  -0.046   4.8355  -1.7789  -0.0209
 B84  N58   N  N     0  -0.476   5.5024  -2.8395   0.4063
 B84  C59   C  CR6   0   0.509   6.6703  -3.0578  -0.1570
 B84  C60   C  CR16  0  -0.382   7.2185  -2.2329  -1.1607
 B84  C62   C  CR16  0  -0.197   6.5069  -1.1378  -1.5877
 B84  C64   C  CR56  0   0.265   5.2620  -0.8890  -1.0030
 B84  N65   N  N     0  -0.441   4.3985   0.1391  -1.2814
 B84  O66   O  O2    0  -0.470   7.3996  -4.1081   0.2189
 B84  C67   C  CH3   0  -0.418   6.8793  -4.9574   1.2315
 B84  H5    H  HCH2  0   0.239  -3.6060  -1.9597   0.9225
 B84  H5A   H  HCH2  0   0.275  -5.0154  -1.8139   1.9877
 B84  H8    H  HCH2  0   0.251  -4.4598  -4.1563   1.4813
 B84  H8A   H  HCH2  0   0.204  -6.0966  -3.7277   0.9693
 B84  H12   H  HCH2  0   0.252  -5.0687  -3.4625  -2.5593
 B84  H12A  H  HCH2  0   0.204  -6.4662  -3.2987  -1.4887
 B84  H15   H  HCH2  0   0.276  -5.6247  -1.1134  -2.0936
 B84  H15A  H  HCH2  0   0.238  -3.9795  -1.5267  -1.5803
 B84  H18   H  HCH3  0   0.196  -5.9370  -5.6804  -0.6725
 B84  H18A  H  HCH3  0   0.236  -4.5693  -5.6607  -1.7969
 B84  H18B  H  HCH3  0   0.236  -4.2911  -5.9591  -0.0816
 B84  H23   H  HCR6  0   0.286  -3.9164   1.2891  -1.9405
 B84  H25   H  HCR6  0   0.269  -1.5688   1.9640  -2.0959
 B84  H28   H  HCR6  0   0.268  -1.1220   1.4285   2.1326
 B84  H30   H  HCR6  0   0.285  -3.4503   0.7290   2.2991
 B84  H32   H  HCH1  0   0.299   0.4420   2.4932  -1.1475
 B84  H34   H  HCH2  0   0.253   0.5550   2.9335   1.8720
 B84  H34A  H  HCH2  0   0.249   1.7320   3.4965   0.7027
 B84  H37   H  HCH1  0   0.237  -1.1899   4.3341   0.8059
 B84  H39   H  HCH2  0   0.231  -0.4106   5.8149   2.3750
 B84  H39A  H  HCH2  0   0.226   1.2695   5.4664   2.0322
 B84  H42   H  HCH2  0   0.229   0.0003   7.8450   1.1935
 B84  H42A  H  HCH2  0   0.221   1.4478   7.1791   0.4612
 B84  H45   H  HCH2  0   0.217  -1.4207   6.7344  -0.4526
 B84  H45A  H  HCH2  0   0.229  -0.0520   7.2383  -1.4386
 B84  H48   H  HCH2  0   0.216   1.0161   5.0337  -1.1562
 B84  H48A  H  HCH2  0   0.231  -0.6643   4.6497  -1.5200
 B84  HN53  H  HNH1  0   0.432   2.4712   1.6910  -1.3301
 B84  H60   H  HCR6  0   0.281   8.1864  -2.4687  -1.5808
 B84  H62   H  HCR6  0   0.281   6.8997  -0.4848  -2.3560
 B84  H67   H  HCH3  0   0.231   6.7289  -4.4223   2.1700
 B84  H67A  H  HCH3  0   0.231   5.9337  -5.4117   0.9325
 B84  H67B  H  HCH3  0   0.249   7.6224  -5.7367   1.3776

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
 B84  S1   O2    double    1.454  0.020  1.454
 B84  S1   O3    double    1.454  0.020  1.454
 B84  S1   N4    single    1.654  0.020  1.654
 B84  S1   C22   single    1.770  0.020  1.770
 B84  N4   C5    single    1.465  0.020  1.465
 B84  N4   C15   single    1.464  0.020  1.464
 B84  C5   C8    single    1.517  0.020  1.517
 B84  C8   N11   single    1.447  0.020  1.447
 B84  N11  C12   single    1.447  0.020  1.447
 B84  N11  C18   single    1.445  0.020  1.445
 B84  C12  C15   single    1.517  0.020  1.517
 B84  C22  C23   aromatic  1.388  0.020  1.388
 B84  C22  C30   aromatic  1.390  0.020  1.390
 B84  C23  C25   aromatic  1.386  0.020  1.386
 B84  C25  C27   aromatic  1.391  0.020  1.391
 B84  C27  C28   aromatic  1.394  0.020  1.394
 B84  C27  C32   single    1.505  0.020  1.505
 B84  C28  C30   aromatic  1.384  0.020  1.384
 B84  C32  C34   single    1.541  0.020  1.541
 B84  C32  C51   single    1.517  0.020  1.517
 B84  C34  C37   single    1.522  0.020  1.522
 B84  C37  C39   single    1.549  0.020  1.549
 B84  C37  C48   single    1.533  0.020  1.533
 B84  C39  C42   single    1.541  0.020  1.541
 B84  C42  C45   single    1.529  0.020  1.529
 B84  C45  C48   single    1.524  0.020  1.524
 B84  C51  O52   double    1.214  0.020  1.214
 B84  C51  N53   single    1.363  0.020  1.363
 B84  N53  C55   single    1.372  0.020  1.372
 B84  C55  S56   aromatic  1.749  0.020  1.749
 B84  C55  N65   aromatic  1.287  0.020  1.287
 B84  S56  C57   aromatic  1.744  0.020  1.744
 B84  C57  N58   aromatic  1.324  0.020  1.324
 B84  C57  C64   aromatic  1.392  0.020  1.392
 B84  N58  C59   aromatic  1.315  0.020  1.315
 B84  C59  C60   aromatic  1.410  0.020  1.410
 B84  C59  O66   single    1.333  0.020  1.333
 B84  C60  C62   aromatic  1.374  0.020  1.374
 B84  C62  C64   aromatic  1.398  0.020  1.398
 B84  C64  N65   aromatic  1.371  0.020  1.371
 B84  O66  C67   single    1.420  0.020  1.420
 B84  C5   H5    single    0.970  0.020  1.090
 B84  C5   H5A   single    0.970  0.020  1.090
 B84  C8   H8    single    0.970  0.020  1.090
 B84  C8   H8A   single    0.970  0.020  1.090
 B84  C12  H12   single    0.970  0.020  1.090
 B84  C12  H12A  single    0.970  0.020  1.090
 B84  C15  H15   single    0.970  0.020  1.090
 B84  C15  H15A  single    0.970  0.020  1.090
 B84  C18  H18   single    0.970  0.020  1.090
 B84  C18  H18A  single    0.970  0.020  1.090
 B84  C18  H18B  single    0.970  0.020  1.090
 B84  C23  H23   single    0.930  0.020  1.080
 B84  C25  H25   single    0.930  0.020  1.080
 B84  C28  H28   single    0.930  0.020  1.080
 B84  C30  H30   single    0.930  0.020  1.080
 B84  C32  H32   single    0.970  0.020  1.090
 B84  C34  H34   single    0.970  0.020  1.090
 B84  C34  H34A  single    0.970  0.020  1.090
 B84  C37  H37   single    0.970  0.020  1.090
 B84  C39  H39   single    0.970  0.020  1.090
 B84  C39  H39A  single    0.970  0.020  1.090
 B84  C42  H42   single    0.970  0.020  1.090
 B84  C42  H42A  single    0.970  0.020  1.090
 B84  C45  H45   single    0.970  0.020  1.090
 B84  C45  H45A  single    0.970  0.020  1.090
 B84  C48  H48   single    0.970  0.020  1.090
 B84  C48  H48A  single    0.970  0.020  1.090
 B84  N53  HN53  single    0.860  0.020  1.020
 B84  C60  H60   single    0.930  0.020  1.080
 B84  C62  H62   single    0.930  0.020  1.080
 B84  C67  H67   single    0.970  0.020  1.090
 B84  C67  H67A  single    0.970  0.020  1.090
 B84  C67  H67B  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
 B84  C22   S1   N4    105.89  3.000
 B84  C22   S1   O3    108.34  3.000
 B84  N4    S1   O3    106.95  3.000
 B84  C22   S1   O2    108.22  3.000
 B84  N4    S1   O2    107.05  3.000
 B84  O3    S1   O2    119.59  3.000
 B84  C15   N4   C5    112.09  3.000
 B84  C15   N4   S1    116.76  3.000
 B84  C5    N4   S1    116.56  3.000
 B84  H5A   C5   H5    108.43  3.000
 B84  H5A   C5   C8    109.12  3.000
 B84  H5    C5   C8    109.43  3.000
 B84  H5A   C5   N4    109.96  3.000
 B84  H5    C5   N4    110.95  3.000
 B84  C8    C5   N4    108.92  3.000
 B84  H8A   C8   H8    107.29  3.000
 B84  H8A   C8   N11   112.07  3.000
 B84  H8    C8   N11   109.33  3.000
 B84  H8A   C8   C5    109.19  3.000
 B84  H8    C8   C5    108.05  3.000
 B84  N11   C8   C5    110.77  3.000
 B84  C18   N11  C12   111.82  3.000
 B84  C18   N11  C8    111.73  3.000
 B84  C12   N11  C8    110.25  3.000
 B84  H12A  C12  H12   107.29  3.000
 B84  H12A  C12  C15   109.04  3.000
 B84  H12   C12  C15   108.18  3.000
 B84  H12A  C12  N11   112.11  3.000
 B84  H12   C12  N11   109.28  3.000
 B84  C15   C12  N11   110.81  3.000
 B84  H15A  C15  H15   108.43  3.000
 B84  H15A  C15  C12   109.59  3.000
 B84  H15   C15  C12   108.97  3.000
 B84  H15A  C15  N4    110.97  3.000
 B84  H15   C15  N4    110.03  3.000
 B84  C12   C15  N4    108.82  3.000
 B84  H18B  C18  H18A  107.85  3.000
 B84  H18B  C18  H18   107.79  3.000
 B84  H18A  C18  H18   107.80  3.000
 B84  H18B  C18  N11   109.98  3.000
 B84  H18A  C18  N11   109.95  3.000
 B84  H18   C18  N11   113.29  3.000
 B84  C30   C22  C23   120.81  3.000
 B84  C30   C22  S1    119.68  3.000
 B84  C23   C22  S1    119.42  3.000
 B84  H23   C23  C25   119.74  3.000
 B84  H23   C23  C22   121.18  3.000
 B84  C25   C23  C22   119.08  3.000
 B84  H25   C25  C27   119.92  3.000
 B84  H25   C25  C23   118.99  3.000
 B84  C27   C25  C23   121.09  3.000
 B84  C32   C27  C28   121.40  3.000
 B84  C32   C27  C25   119.75  3.000
 B84  C28   C27  C25   118.84  3.000
 B84  H28   C28  C30   118.70  3.000
 B84  H28   C28  C27   120.49  3.000
 B84  C30   C28  C27   120.81  3.000
 B84  H30   C30  C28   119.56  3.000
 B84  H30   C30  C22   121.08  3.000
 B84  C28   C30  C22   119.36  3.000
 B84  H32   C32  C51   107.89  3.000
 B84  H32   C32  C34   107.92  3.000
 B84  C51   C32  C34   108.67  3.000
 B84  H32   C32  C27   108.26  3.000
 B84  C51   C32  C27   110.75  3.000
 B84  C34   C32  C27   113.18  3.000
 B84  H34A  C34  H34   106.36  3.000
 B84  H34A  C34  C37   108.86  3.000
 B84  H34   C34  C37   110.07  3.000
 B84  H34A  C34  C32   108.65  3.000
 B84  H34   C34  C32   109.63  3.000
 B84  C37   C34  C32   113.04  3.000
 B84  H37   C37  C48   108.00  3.000
 B84  H37   C37  C39   108.39  3.000
 B84  C48   C37  C39   104.80  3.000
 B84  H37   C37  C34   108.62  3.000
 B84  C48   C37  C34   114.46  3.000
 B84  C39   C37  C34   112.33  3.000
 B84  H39A  C39  H39   106.54  3.000
 B84  H39A  C39  C42   111.01  3.000
 B84  H39   C39  C42   111.56  3.000
 B84  H39A  C39  C37   111.06  3.000
 B84  H39   C39  C37   110.39  3.000
 B84  C42   C39  C37   106.35  3.000
 B84  H42A  C42  H42   106.88  3.000
 B84  H42A  C42  C45   109.35  3.000
 B84  H42   C42  C45   112.92  3.000
 B84  H42A  C42  C39   110.05  3.000
 B84  H42   C42  C39   112.74  3.000
 B84  C45   C42  C39   104.90  3.000
 B84  H45A  C45  H45   107.36  3.000
 B84  H45A  C45  C48   113.27  3.000
 B84  H45   C45  C48   109.71  3.000
 B84  H45A  C45  C42   113.10  3.000
 B84  H45   C45  C42   110.33  3.000
 B84  C48   C45  C42   103.04  3.000
 B84  H48A  C48  H48   107.22  3.000
 B84  H48A  C48  C45   113.02  3.000
 B84  H48   C48  C45   109.81  3.000
 B84  H48A  C48  C37   113.20  3.000
 B84  H48   C48  C37   110.01  3.000
 B84  C45   C48  C37   103.56  3.000
 B84  N53   C51  O52   121.34  3.000
 B84  N53   C51  C32   114.37  3.000
 B84  O52   C51  C32   124.25  3.000
 B84  HN53  N53  C55   115.08  3.000
 B84  HN53  N53  C51   119.85  3.000
 B84  C55   N53  C51   125.07  3.000
 B84  N65   C55  S56   117.10  3.000
 B84  N65   C55  N53   121.25  3.000
 B84  S56   C55  N53   121.65  3.000
 B84  C57   S56  C55    87.49  3.000
 B84  C64   C57  N58   125.84  3.000
 B84  C64   C57  S56   109.73  3.000
 B84  N58   C57  S56   124.43  3.000
 B84  C59   N58  C57   116.25  3.000
 B84  O66   C59  C60   116.69  3.000
 B84  O66   C59  N58   119.74  3.000
 B84  C60   C59  N58   123.58  3.000
 B84  H60   C60  C62   121.11  3.000
 B84  H60   C60  C59   119.80  3.000
 B84  C62   C60  C59   119.09  3.000
 B84  H62   C62  C64   120.86  3.000
 B84  H62   C62  C60   120.91  3.000
 B84  C64   C62  C60   118.24  3.000
 B84  N65   C64  C62   127.55  3.000
 B84  N65   C64  C57   115.44  3.000
 B84  C62   C64  C57   117.01  3.000
 B84  C64   N65  C55   110.24  3.000
 B84  C67   O66  C59   118.16  3.000
 B84  H67B  C67  H67A  109.33  3.000
 B84  H67B  C67  H67   109.29  3.000
 B84  H67A  C67  H67   108.70  3.000
 B84  H67B  C67  O66   105.91  3.000
 B84  H67A  C67  O66   111.78  3.000
 B84  H67   C67  O66   111.75  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
 B84  CONST_01  C27   C25  C23  C22    0.00   0.0  0
 B84  CONST_02  C27   C28  C30  C22    0.00   0.0  0
 B84  CONST_03  C28   C30  C22  C23    0.00   0.0  0
 B84  CONST_04  C28   C27  C25  C23    0.00   0.0  0
 B84  CONST_05  C30   C22  C23  C25    0.00   0.0  0
 B84  CONST_06  C30   C28  C27  C25    0.00   0.0  0
 B84  CONST_07  N58   C57  S56  C55  180.00   0.0  0
 B84  CONST_08  C64   C57  S56  C55    0.00   0.0  0
 B84  CONST_09  C57   C64  N65  C55    0.00   0.0  0
 B84  CONST_10  C62   C64  N65  C55  180.00   0.0  0
 B84  CONST_11  C64   N65  C55  S56    0.00   0.0  0
 B84  CONST_12  C59   N58  C57  S56  180.00   0.0  0
 B84  CONST_13  C62   C64  C57  S56  180.00   0.0  0
 B84  CONST_14  N65   C64  C57  S56    0.00   0.0  0
 B84  CONST_15  N65   C55  S56  C57    0.00   0.0  0
 B84  CONST_16  C60   C59  N58  C57    0.00   0.0  0
 B84  CONST_17  C60   C62  C64  C57    0.00   0.0  0
 B84  CONST_18  C62   C64  C57  N58    0.00   0.0  0
 B84  CONST_19  N65   C64  C57  N58  180.00   0.0  0
 B84  CONST_20  C62   C60  C59  N58    0.00   0.0  0
 B84  CONST_21  C64   C57  N58  C59    0.00   0.0  0
 B84  CONST_22  C64   C62  C60  C59    0.00   0.0  0
 B84  CONST_23  N65   C64  C62  C60  180.00   0.0  0
 B84  CONST_24  C25   C23  C22  S1   180.00   0.0  0
 B84  CONST_25  C28   C30  C22  S1   180.00   0.0  0
 B84  CONST_26  C32   C27  C25  C23  180.00   0.0  0
 B84  CONST_27  C32   C27  C28  C30  180.00   0.0  0
 B84  CONST_28  C57   S56  C55  N53  180.00   0.0  0
 B84  CONST_29  C64   N65  C55  N53  180.00   0.0  0
 B84  CONST_30  O66   C59  N58  C57  180.00   0.0  0
 B84  CONST_31  O66   C59  C60  C62  180.00   0.0  0
 B84  CONST_32  H25   C25  C23  C22  180.00   0.0  0
 B84  CONST_33  H28   C28  C30  C22  180.00   0.0  0
 B84  CONST_34  H30   C30  C22  C23  180.00   0.0  0
 B84  CONST_35  H23   C23  C25  C27  180.00   0.0  0
 B84  CONST_36  H62   C62  C64  C57  180.00   0.0  0
 B84  CONST_37  H60   C60  C59  N58  180.00   0.0  0
 B84  CONST_38  S56   C55  N53  C51    0.00   0.0  0
 B84  CONST_39  N65   C55  N53  C51  180.00   0.0  0
 B84  CONST_40  HN53  N53  C55  S56  180.00   0.0  0
 B84  CONST_41  C55   N53  C51  C32  180.00   0.0  0
 B84  CONST_42  C55   N53  C51  O52    0.00   0.0  0
 B84  Var_01    N11   C8   C5   N4    57.36  30.0  1
 B84  Var_02    N11   C12  C15  N4   -57.54  30.0  1
 B84  Var_03    C12   C15  N4   C5    57.22  30.0  1
 B84  Var_04    C12   N11  C8   C5   -59.20  30.0  1
 B84  Var_05    C15   N4   C5   C8   -57.18  30.0  1
 B84  Var_06    C15   C12  N11  C8    59.32  30.0  1
 B84  Var_07    C45   C42  C39  C37   15.22  30.0  1
 B84  Var_08    C42   C45  C48  C37   42.17  30.0  1
 B84  Var_09    C48   C45  C42  C39  -35.36  30.0  1
 B84  Var_10    C23   C22  S1   N4    85.72  30.0  2
 B84  Var_11    C22   S1   N4   C5    66.76  30.0  1
 B84  Var_12    H18   C18  N11  C8    61.40  30.0  3
 B84  Var_13    H67   C67  O66  C59  -61.22  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
 B84  chir_01  C32  C27  C34  C51  negativ
 B84  chir_02  C37  C34  C39  C48  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
 B84  plan-1  S1    0.020
 B84  plan-1  C22   0.020
 B84  plan-1  C23   0.020
 B84  plan-1  C25   0.020
 B84  plan-1  C27   0.020
 B84  plan-1  C28   0.020
 B84  plan-1  C30   0.020
 B84  plan-1  C32   0.020
 B84  plan-1  H23   0.020
 B84  plan-1  H25   0.020
 B84  plan-1  H28   0.020
 B84  plan-1  H30   0.020
 B84  plan-2  N53   0.020
 B84  plan-2  C55   0.020
 B84  plan-2  S56   0.020
 B84  plan-2  C57   0.020
 B84  plan-2  N58   0.020
 B84  plan-2  C59   0.020
 B84  plan-2  C60   0.020
 B84  plan-2  C62   0.020
 B84  plan-2  C64   0.020
 B84  plan-2  N65   0.020
 B84  plan-2  O66   0.020
 B84  plan-2  H60   0.020
 B84  plan-2  H62   0.020
 B84  plan-3  C32   0.020
 B84  plan-3  C51   0.020
 B84  plan-3  O52   0.020
 B84  plan-3  N53   0.020
 B84  plan-3  C55   0.020
 B84  plan-3  HN53  0.020

