# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Tue Aug  2 01:47:54 2022
#   Inital geometry file: a 136 line input string
#   Ligand name: ~{N}-[2-[(1~{R},2~{R})-2-(aminomethyl)cyclopropyl]-5-[[3-cyano-7-(cyclopropylamino)pyrazolo[1,5-a]pyrimidin-5-yl]amino]phenyl]ethanamide
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CC(=O)Nc1cc(Nc2cc(NC3CC3)n4ncc(C#N)c4n2)ccc1[C@@H]5C[C@H]5CN
#
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
 S8W  S8W  "~{N}-[2-[(1~{R},2~{R})-2-(aminomethyl)cyclopropyl]-5-[[3-cyano-7-(cyclopropylamino)pyrazolo[1,5-a]pyrimidin-5-yl]amino]phenyl]ethanamide"
  ligand  55  31  .  2022-08-10  2022-08-10
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as OK (reasonable std)
;

data_comp_S8W
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
 S8W  C1   C  C     0   0.462  16.2610  -65.3439  -5.3074
 S8W  C2   C  CR6   0   0.203  16.2186  -65.2999  -2.8342
 S8W  C3   C  CR16  0  -0.302  17.3346  -66.0516  -2.4779
 S8W  N6   N  N     0  -0.529  19.4783  -67.9537  -2.8567
 S8W  C7   C  CR6   0   0.719  21.4057  -69.5070  -1.5069
 S8W  C8   C  CH1   0  -0.109  22.5025  -70.4745   0.4159
 S8W  C9   C  CH2   0  -0.505  22.9170  -71.8289   0.8840
 S8W  C10  C  CH2   0  -0.483  21.5175  -71.3580   1.1213
 S8W  C11  C  CR15  0   0.031  21.9578  -69.4543  -4.8899
 S8W  C12  C  CR5   0  -0.333  20.8071  -68.6388  -4.8462
 S8W  C13  C  CSP   0  -0.008  20.1328  -68.0075  -5.9012
 S8W  C14  C  CR56  0   0.683  20.4603  -68.5732  -3.4908
 S8W  C15  C  CR16  0  -0.331  16.3415  -66.5235  -0.3601
 S8W  C16  C  CR16  0  -0.337  15.2534  -65.7524  -0.7149
 S8W  C19  C  CH2   0  -0.472  13.1502  -64.3689  -3.5525
 S8W  C20  C  CH1   0  -0.225  13.7321  -63.1095  -3.0077
 S8W  C21  C  CH2   0  -0.283  12.8362  -62.0347  -2.4552
 S8W  N5   N  NS    0  -0.270  19.5725  -67.4822  -6.7644
 S8W  N4   N  N     0  -0.301  22.3181  -69.8717  -3.7029
 S8W  N3   N  N     0  -0.468  21.4069  -69.3341  -2.8638
 S8W  N2   N  NH1   0  -0.672  22.3614  -70.2781  -0.9883
 S8W  C6   C  CR16  0  -0.557  20.4020  -68.8597  -0.8199
 S8W  C5   C  CR6   0   0.570  19.4535  -68.0934  -1.5381
 S8W  C4   C  CR6   0   0.341  17.4026  -66.7003  -1.2494
 S8W  C17  C  CR6   0   0.216  15.1380  -65.1331  -1.9631
 S8W  C18  C  CH1   0  -0.377  13.8776  -64.3945  -2.2318
 S8W  N7   N  NH2   0  -0.796  13.5590  -61.2116  -1.4979
 S8W  N    N  NH1   0  -0.713  16.2403  -64.6917  -4.1156
 S8W  O    O  O     0  -0.469  16.4624  -64.7408  -6.3482
 S8W  C    C  CH3   0  -0.797  16.0038  -66.8288  -5.2712
 S8W  H1   H  HCR6  0   0.291  18.1490  -66.1263  -3.1797
 S8W  H2   H  HCH1  0   0.281  22.8842  -69.6171   0.9631
 S8W  H3   H  HCH2  0   0.265  23.0717  -72.5926   0.1322
 S8W  H4   H  HCH2  0   0.266  23.5994  -71.8763   1.7217
 S8W  H5   H  HCH2  0   0.263  21.2250  -71.0784   2.1246
 S8W  H6   H  HCH2  0   0.265  20.7296  -71.7981   0.5237
 S8W  H7   H  HCR5  0   0.292  22.5226  -69.7391  -5.7646
 S8W  H8   H  HCR6  0   0.269  16.3649  -66.9988   0.6136
 S8W  H9   H  HCR6  0   0.258  14.4452  -65.6431  -0.0018
 S8W  H10  H  HCH2  0   0.251  12.0750  -64.4981  -3.5147
 S8W  H11  H  HCH2  0   0.258  13.6202  -64.8220  -4.4133
 S8W  H12  H  HCH1  0   0.246  14.6162  -62.7296  -3.5052
 S8W  H13  H  HCH2  0   0.225  12.5030  -61.3937  -3.2760
 S8W  H14  H  HCH2  0   0.192  11.9301  -62.5054  -2.0451
 S8W  H15  H  HNH1  0   0.417  23.0894  -70.6057  -1.6066
 S8W  H16  H  HCR6  0   0.306  20.3461  -68.9418   0.2553
 S8W  H17  H  HNH1  0   0.421  18.4726  -67.6939   0.1637
 S8W  H18  H  HCH1  0   0.258  13.2063  -64.4495  -1.3796
 S8W  H19  H  HNH2  0   0.345  12.9564  -60.4699  -1.1645
 S8W  H20  H  HNH2  0   0.339  13.7844  -61.7692  -0.6833
 S8W  H22  H  HNH1  0   0.397  16.4384  -63.7016  -4.1598
 S8W  H23  H  HCH3  0   0.266  15.7221  -67.1680  -6.2651
 S8W  H24  H  HCH3  0   0.272  16.9062  -67.3656  -4.9747
 S8W  H25  H  HCH3  0   0.261  15.2200  -67.0990  -4.5644
 S8W  N1   N  NH1   0  -0.794  18.4761  -67.4816  -0.8227

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
 S8W  N5   C13  triple    1.155  0.020  1.155
 S8W  O    C1   double    1.220  0.020  1.220
 S8W  C13  C12  single    1.402  0.020  1.402
 S8W  C    C1   single    1.507  0.020  1.507
 S8W  C1   N    single    1.359  0.020  1.359
 S8W  C12  C11  aromatic  1.411  0.020  1.411
 S8W  C12  C14  aromatic  1.401  0.020  1.401
 S8W  C11  N4   aromatic  1.309  0.020  1.309
 S8W  N    C2   single    1.419  0.020  1.419
 S8W  N4   N3   aromatic  1.350  0.020  1.350
 S8W  C14  N6   aromatic  1.323  0.020  1.323
 S8W  C14  N3   aromatic  1.367  0.020  1.367
 S8W  C19  C20  single    1.490  0.020  1.490
 S8W  C19  C18  single    1.508  0.020  1.508
 S8W  N6   C5   aromatic  1.326  0.020  1.326
 S8W  C2   C3   aromatic  1.392  0.020  1.392
 S8W  C2   C17  aromatic  1.398  0.020  1.398
 S8W  N3   C7   aromatic  1.368  0.020  1.368
 S8W  C3   C4   aromatic  1.391  0.020  1.391
 S8W  C20  C18  single    1.508  0.020  1.508
 S8W  C20  C21  single    1.504  0.020  1.504
 S8W  C18  C17  single    1.485  0.020  1.485
 S8W  C21  N7   single    1.455  0.020  1.455
 S8W  C17  C16  aromatic  1.398  0.020  1.398
 S8W  C5   N1   single    1.357  0.020  1.357
 S8W  C5   C6   aromatic  1.415  0.020  1.415
 S8W  C7   C6   aromatic  1.378  0.020  1.378
 S8W  C7   N2   single    1.333  0.020  1.333
 S8W  C4   N1   single    1.395  0.020  1.395
 S8W  C4   C15  aromatic  1.396  0.020  1.396
 S8W  N2   C8   single    1.425  0.020  1.425
 S8W  C16  C15  aromatic  1.380  0.020  1.380
 S8W  C8   C10  single    1.499  0.020  1.499
 S8W  C8   C9   single    1.492  0.020  1.492
 S8W  C10  C9   single    1.496  0.020  1.496
 S8W  C3   H1   single    0.930  0.020  1.080
 S8W  C8   H2   single    0.970  0.020  1.090
 S8W  C9   H3   single    0.970  0.020  1.090
 S8W  C9   H4   single    0.970  0.020  1.090
 S8W  C10  H5   single    0.970  0.020  1.090
 S8W  C10  H6   single    0.970  0.020  1.090
 S8W  C11  H7   single    0.930  0.020  1.080
 S8W  C15  H8   single    0.930  0.020  1.080
 S8W  C16  H9   single    0.930  0.020  1.080
 S8W  C19  H10  single    0.970  0.020  1.090
 S8W  C19  H11  single    0.970  0.020  1.090
 S8W  C20  H12  single    0.970  0.020  1.090
 S8W  C21  H13  single    0.970  0.020  1.090
 S8W  C21  H14  single    0.970  0.020  1.090
 S8W  N2   H15  single    0.860  0.020  1.020
 S8W  C6   H16  single    0.930  0.020  1.080
 S8W  N1   H17  single    0.860  0.020  1.020
 S8W  C18  H18  single    0.970  0.020  1.090
 S8W  N7   H19  single    0.890  0.020  1.040
 S8W  N7   H20  single    0.890  0.020  1.040
 S8W  N    H22  single    0.860  0.020  1.020
 S8W  C    H23  single    0.970  0.020  1.090
 S8W  C    H24  single    0.970  0.020  1.090
 S8W  C    H25  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
 S8W  C    C1   O    122.40  3.000
 S8W  C    C1   N    116.69  3.000
 S8W  O    C1   N    120.91  3.000
 S8W  N    C2   C17  121.56  3.000
 S8W  C17  C2   C3   121.65  3.000
 S8W  N    C2   C3   116.78  3.000
 S8W  H1   C3   C4   120.39  3.000
 S8W  H1   C3   C2   118.47  3.000
 S8W  C4   C3   C2   121.14  3.000
 S8W  C5   N6   C14  116.18  3.000
 S8W  C6   C7   N2   126.87  3.000
 S8W  N2   C7   N3   117.29  3.000
 S8W  C6   C7   N3   115.84  3.000
 S8W  H2   C8   N2   114.99  3.000
 S8W  H2   C8   C10  117.31  3.000
 S8W  N2   C8   C10  118.67  3.000
 S8W  H2   C8   C9   117.44  3.000
 S8W  C10  C8   C9    60.00  3.000
 S8W  N2   C8   C9   117.51  3.000
 S8W  H4   C9   H3   114.63  3.000
 S8W  H4   C9   C10  118.77  3.000
 S8W  H3   C9   C10  117.77  3.000
 S8W  H4   C9   C8   117.27  3.000
 S8W  H3   C9   C8   117.52  3.000
 S8W  C10  C9   C8    60.26  3.000
 S8W  H6   C10  H5   114.85  3.000
 S8W  H6   C10  C9   117.75  3.000
 S8W  H5   C10  C9   118.78  3.000
 S8W  H6   C10  C8   117.26  3.000
 S8W  H5   C10  C8   117.50  3.000
 S8W  C9   C10  C8    59.75  3.000
 S8W  H7   C11  N4   120.45  3.000
 S8W  H7   C11  C12  127.18  3.000
 S8W  N4   C11  C12  112.37  3.000
 S8W  C14  C12  C13  126.01  3.000
 S8W  C14  C12  C11  105.01  3.000
 S8W  C13  C12  C11  128.98  3.000
 S8W  N5   C13  C12  180.00  3.000
 S8W  N3   C14  C12  104.26  3.000
 S8W  N3   C14  N6   123.70  3.000
 S8W  C12  C14  N6   132.04  3.000
 S8W  H8   C15  C4   120.03  3.000
 S8W  H8   C15  C16  119.54  3.000
 S8W  C4   C15  C16  120.43  3.000
 S8W  H9   C16  C17  118.77  3.000
 S8W  H9   C16  C15  118.39  3.000
 S8W  C17  C16  C15  122.82  3.000
 S8W  H11  C19  H10  114.17  3.000
 S8W  H11  C19  C18  118.74  3.000
 S8W  H10  C19  C18  116.49  3.000
 S8W  H11  C19  C20  118.41  3.000
 S8W  H10  C19  C20  118.38  3.000
 S8W  C18  C19  C20   60.39  3.000
 S8W  H12  C20  C18  117.15  3.000
 S8W  H12  C20  C21  113.84  3.000
 S8W  C18  C20  C21  118.51  3.000
 S8W  H12  C20  C19  116.55  3.000
 S8W  C21  C20  C19  120.36  3.000
 S8W  C18  C20  C19   60.38  3.000
 S8W  H14  C21  H13  106.24  3.000
 S8W  H14  C21  N7   113.95  3.000
 S8W  H13  C21  N7   108.28  3.000
 S8W  H14  C21  C20  108.77  3.000
 S8W  H13  C21  C20  108.94  3.000
 S8W  N7   C21  C20  110.49  3.000
 S8W  N3   N4   C11  104.53  3.000
 S8W  N4   N3   C14  113.82  3.000
 S8W  C14  N3   C7   121.66  3.000
 S8W  N4   N3   C7   124.52  3.000
 S8W  H15  N2   C8   119.17  3.000
 S8W  H15  N2   C7   117.79  3.000
 S8W  C8   N2   C7   122.29  3.000
 S8W  H16  C6   C5   120.79  3.000
 S8W  H16  C6   C7   119.90  3.000
 S8W  C5   C6   C7   119.31  3.000
 S8W  N1   C5   C6   117.34  3.000
 S8W  C6   C5   N6   123.31  3.000
 S8W  N1   C5   N6   119.35  3.000
 S8W  N1   C4   C15  117.47  3.000
 S8W  C15  C4   C3   117.81  3.000
 S8W  N1   C4   C3   124.69  3.000
 S8W  C18  C17  C16  116.86  3.000
 S8W  C16  C17  C2   116.08  3.000
 S8W  C18  C17  C2   127.05  3.000
 S8W  H18  C18  C17  110.93  3.000
 S8W  H18  C18  C20  112.78  3.000
 S8W  C17  C18  C20  126.77  3.000
 S8W  H18  C18  C19  112.95  3.000
 S8W  C17  C18  C19  125.18  3.000
 S8W  C20  C18  C19   59.23  3.000
 S8W  H20  N7   H19  105.73  3.000
 S8W  H20  N7   C21  109.17  3.000
 S8W  H19  N7   C21  109.61  3.000
 S8W  H22  N    C2   117.55  3.000
 S8W  H22  N    C1   115.39  3.000
 S8W  C2   N    C1   125.93  3.000
 S8W  H25  C    H24  107.26  3.000
 S8W  H25  C    H23  109.23  3.000
 S8W  H24  C    H23  108.01  3.000
 S8W  H25  C    C1   112.50  3.000
 S8W  H24  C    C1   110.48  3.000
 S8W  H23  C    C1   109.24  3.000
 S8W  H17  N1   C4   114.48  3.000
 S8W  H17  N1   C5   115.02  3.000
 S8W  C4   N1   C5   130.22  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
 S8W  CONST_01  C15  C4   C3   C2      0.00   0.0  0
 S8W  CONST_02  C15  C16  C17  C2      0.00   0.0  0
 S8W  CONST_03  C16  C17  C2   C3      0.00   0.0  0
 S8W  CONST_04  C16  C15  C4   C3      0.00   0.0  0
 S8W  CONST_05  C11  C12  C14  N6    180.00   0.0  0
 S8W  CONST_06  N4   N3   C14  N6    180.00   0.0  0
 S8W  CONST_07  C7   N3   C14  N6      0.00   0.0  0
 S8W  CONST_08  C7   C6   C5   N6      0.00   0.0  0
 S8W  CONST_09  C11  N4   N3   C7    180.00   0.0  0
 S8W  CONST_10  C12  C14  N3   C7    180.00   0.0  0
 S8W  CONST_11  N3   C14  C12  C11     0.00   0.0  0
 S8W  CONST_12  C14  N3   N4   C11     0.00   0.0  0
 S8W  CONST_13  N3   N4   C11  C12     0.00   0.0  0
 S8W  CONST_14  C5   N6   C14  C12   180.00   0.0  0
 S8W  CONST_15  N4   N3   C14  C12     0.00   0.0  0
 S8W  CONST_16  N4   C11  C12  C14     0.00   0.0  0
 S8W  CONST_17  C6   C5   N6   C14     0.00   0.0  0
 S8W  CONST_18  C6   C7   N3   C14     0.00   0.0  0
 S8W  CONST_19  C6   C7   N3   N4    180.00   0.0  0
 S8W  CONST_20  C5   N6   C14  N3      0.00   0.0  0
 S8W  CONST_21  C5   C6   C7   N3      0.00   0.0  0
 S8W  CONST_22  C17  C2   C3   C4      0.00   0.0  0
 S8W  CONST_23  C17  C16  C15  C4      0.00   0.0  0
 S8W  CONST_24  C18  C17  C2   C3    180.00   0.0  0
 S8W  CONST_25  C18  C17  C16  C15   180.00   0.0  0
 S8W  CONST_26  N1   C4   C3   C2    180.00   0.0  0
 S8W  CONST_27  C13  C12  C14  N6      0.00   0.0  0
 S8W  CONST_28  N1   C5   C6   C7    180.00   0.0  0
 S8W  CONST_29  N4   C11  C12  C13   180.00   0.0  0
 S8W  CONST_30  N3   C14  C12  C13   180.00   0.0  0
 S8W  CONST_31  N1   C5   N6   C14   180.00   0.0  0
 S8W  CONST_32  N2   C7   N3   C14   180.00   0.0  0
 S8W  CONST_33  N    C2   C17  C16   180.00   0.0  0
 S8W  CONST_34  N1   C4   C15  C16   180.00   0.0  0
 S8W  CONST_35  N2   C7   N3   N4      0.00   0.0  0
 S8W  CONST_36  C5   C6   C7   N2    180.00   0.0  0
 S8W  CONST_37  N    C2   C3   C4    180.00   0.0  0
 S8W  CONST_38  N    C2   C17  C18     0.00   0.0  0
 S8W  CONST_39  N3   C7   N2   C8    180.00   0.0  0
 S8W  CONST_40  C6   C7   N2   C8      0.00   0.0  0
 S8W  CONST_41  H9   C16  C17  C2    180.00   0.0  0
 S8W  CONST_42  H8   C15  C4   C3    180.00   0.0  0
 S8W  CONST_43  H16  C6   C5   N6    180.00   0.0  0
 S8W  CONST_44  H7   C11  C12  C14   180.00   0.0  0
 S8W  CONST_45  H1   C3   C4   C15   180.00   0.0  0
 S8W  CONST_46  H7   C11  N4   N3    180.00   0.0  0
 S8W  CONST_47  H16  C6   C7   N3    180.00   0.0  0
 S8W  CONST_48  H9   C16  C15  C4    180.00   0.0  0
 S8W  CONST_49  H1   C3   C2   C17   180.00   0.0  0
 S8W  CONST_50  H8   C15  C16  C17   180.00   0.0  0
 S8W  CONST_51  H9   C16  C17  C18     0.00   0.0  0
 S8W  CONST_55  H15  N2   C7   N3      0.00   0.0  0
 S8W  CONST_56  H15  N2   C7   C6    180.00   0.0  0
 S8W  CONST_58  O    C1   N    C2    180.00   0.0  0
 S8W  CONST_59  C    C1   N    C2      0.00   0.0  0
 S8W  CONST_60  H22  N    C1   O       0.00   0.0  0
 S8W  CONST_61  H22  N    C1   C     180.00   0.0  0
 S8W  Var_01    C19  C18  C17  C2     37.43  30.0  1
 S8W  Var_02    C20  C18  C17  C2    -37.83  30.0  1
 S8W  Var_03    C19  C18  C17  C16  -141.28  30.0  1
 S8W  Var_04    C20  C18  C17  C16   143.47  30.0  1
 S8W  Var_05    C17  C18  C20  C19   113.09  30.0  1
 S8W  Var_06    C5   N1   C4   C3    -20.61  30.0  2
 S8W  Var_07    C4   N1   C5   N6      1.54  30.0  2
 S8W  Var_08    C10  C8   N2   C7     74.08  30.0  3
 S8W  Var_09    C9   C8   N2   C7    143.12  30.0  3
 S8W  Var_10    N2   C8   C10  C9    106.99  30.0  1
 S8W  Var_11    C5   N1   C4   C15   161.58  30.0  2
 S8W  Var_12    C21  C20  C18  C19   110.66  30.0  1
 S8W  Var_13    C17  C18  C20  C21  -136.25  30.0  1
 S8W  Var_14    C4   N1   C5   C6   -178.31  30.0  2
 S8W  Var_15    H18  C18  C17  C2    178.72  30.0  1
 S8W  Var_16    H3   C9   C10  C8   -107.50  30.0  1
 S8W  Var_17    H4   C9   C10  C8    106.75  30.0  1
 S8W  Var_18    H5   C10  C9   C8   -106.82  30.0  1
 S8W  Var_19    H6   C10  C9   C8    107.00  30.0  1
 S8W  Var_20    H2   C8   C10  C9   -107.51  30.0  1
 S8W  Var_21    H18  C18  C17  C16     0.02  30.0  1
 S8W  Var_22    H18  C18  C20  C19  -104.01  30.0  1
 S8W  Var_23    H12  C20  C18  C19  -106.64  30.0  1
 S8W  Var_24    H10  C19  C18  C20  -109.12  30.0  1
 S8W  Var_25    H11  C19  C18  C20   108.21  30.0  1
 S8W  Var_26    H10  C19  C18  C17   135.24  30.0  1
 S8W  Var_27    H11  C19  C18  C17    -7.43  30.0  1
 S8W  Var_28    H12  C20  C18  C17     6.45  30.0  1
 S8W  Var_29    N7   C21  C20  C19   155.53  30.0  3
 S8W  Var_30    N7   C21  C20  C18    85.02  30.0  3
 S8W  Var_31    H17  N1   C4   C3    165.84  30.0  2
 S8W  Var_32    H17  N1   C5   N6    175.06  30.0  2
 S8W  Var_33    H2   C8   N2   C7    -72.19  30.0  3
 S8W  Var_34    H15  N2   C8   C9    -47.04  30.0  2
 S8W  Var_35    H15  N2   C8   C10  -116.07  30.0  2
 S8W  Var_36    H17  N1   C4   C15   -11.97  30.0  2
 S8W  Var_37    H13  C21  C20  C19   -85.64  30.0  3
 S8W  Var_38    H14  C21  C20  C19    29.76  30.0  3
 S8W  Var_39    H10  C19  C20  C21    -1.62  30.0  1
 S8W  Var_40    H11  C19  C20  C21   143.60  30.0  1
 S8W  Var_41    H18  C18  C20  C21     6.65  30.0  1
 S8W  Var_42    H16  C6   C7   N2      0.92  30.0  1
 S8W  Var_43    H5   C10  C8   N2   -144.05  30.0  1
 S8W  Var_44    H6   C10  C8   N2     -0.81  30.0  1
 S8W  Var_45    H3   C9   C8   N2     -1.00  30.0  1
 S8W  Var_46    H4   C9   C8   N2    141.88  30.0  1
 S8W  Var_47    H17  N1   C5   C6     -4.79  30.0  2
 S8W  Var_48    H16  C6   C5   N1     -0.47  30.0  1
 S8W  Var_49    H13  C21  C20  C18  -156.14  30.0  3
 S8W  Var_50    H14  C21  C20  C18   -40.75  30.0  3
 S8W  Var_51    H19  N7   C21  C20   177.61  30.0  3
 S8W  Var_52    H20  N7   C21  C20   -67.02  30.0  3
 S8W  Var_53    H12  C20  C21  N7    -58.85  30.0  1
 S8W  Var_54    H23  C    C1   N     161.42  30.0  3
 S8W  Var_55    H24  C    C1   N     -79.90  30.0  3
 S8W  Var_56    H25  C    C1   N      39.94  30.0  3
 S8W  Var_57    H23  C    C1   O     -17.67  30.0  3
 S8W  Var_58    H24  C    C1   O     101.02  30.0  3
 S8W  Var_59    H25  C    C1   O    -139.15  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
 S8W  chir_01  C8   N2   C10  C9   both
 S8W  chir_02  C20  C19  C18  C21  both
 S8W  chir_03  C18  C19  C20  C17  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
 S8W  plan-1  C2   0.020
 S8W  plan-1  C3   0.020
 S8W  plan-1  C15  0.020
 S8W  plan-1  C16  0.020
 S8W  plan-1  C4   0.020
 S8W  plan-1  C17  0.020
 S8W  plan-1  C18  0.020
 S8W  plan-1  N    0.020
 S8W  plan-1  H1   0.020
 S8W  plan-1  H8   0.020
 S8W  plan-1  H9   0.020
 S8W  plan-1  N1   0.020
 S8W  plan-2  N6   0.020
 S8W  plan-2  C7   0.020
 S8W  plan-2  C11  0.020
 S8W  plan-2  C12  0.020
 S8W  plan-2  C13  0.020
 S8W  plan-2  C14  0.020
 S8W  plan-2  N5   0.020
 S8W  plan-2  N4   0.020
 S8W  plan-2  N3   0.020
 S8W  plan-2  H7   0.020
 S8W  plan-3  C7   0.020
 S8W  plan-3  C8   0.020
 S8W  plan-3  N2   0.020
 S8W  plan-3  H15  0.020
 S8W  plan-4  C1   0.020
 S8W  plan-4  C2   0.020
 S8W  plan-4  N    0.020
 S8W  plan-4  O    0.020
 S8W  plan-4  C    0.020
 S8W  plan-4  H22  0.020

