# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Wed Aug  3 16:33:20 2022
#   Inital geometry file: a 151 line input string
#   Ligand name: (1S,2S,3R,4S,5S)-1-(hydroxymethyl)-5-[(6-{[2-nitro-4-(1H-1,2,3-triazol-1-yl)phenyl]amino}hexyl)amino]cyclohexane-1,2,3,4-tetrol
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: OC[C@@]1(O)C[C@H](NCCCCCCNc2ccc(cc2[N+]([O-])=O)n3ccnn3)[C@H](O)[C@@H](O)[C@@H]1O
#
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
 W9Y  W9Y  "(1S,2S,3R,4S,5S)-1-(hydroxymethyl)-5-[(6-{[2-nitro-4-(1H-1,2,3-triazol-1-yl)phenyl]amino}hexyl)amino]cyclohexane-1,2,3,4-tetrol"
  ligand  66  34  .  2022-08-11  2022-08-11
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_W9Y
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
 W9Y  N1   N  NH1    0  -0.651  -13.2343  21.0026  13.3332
 W9Y  N3   N  N      1   0.343  -15.7406  30.0536  13.8670
 W9Y  C4   C  CH1    0   0.014  -13.6696  18.8415  12.2466
 W9Y  C5   C  CH1    0  -0.118  -13.5471  19.5930  13.5746
 W9Y  C6   C  CH2    0  -0.475  -14.8591  19.4486  14.3464
 W9Y  C7   C  CH2    0  -0.155  -17.3428  19.8738  14.3780
 W9Y  C8   C  CH2    0  -0.249  -12.6043  21.6736  14.4603
 W9Y  C10  C  CH2    0  -0.427  -11.6507  23.8620  15.2940
 W9Y  C13  C  CH2    0  -0.257  -12.1087  27.6505  14.5190
 W9Y  C15  C  CR16   0  -0.373  -12.0120  30.4313  13.8646
 W9Y  C17  C  CR6    0   0.361  -13.0687  32.5189  13.3220
 W9Y  C20  C  CR15   0  -0.177  -12.4337  35.9461  12.7797
 W9Y  C21  C  CR15   0  -0.080  -12.0699  34.7935  13.4196
 W9Y  C1   C  CT     0   0.151  -16.0576  19.9971  13.5590
 W9Y  C11  C  CH2    0  -0.426  -11.2980  25.3142  14.9859
 W9Y  C12  C  CH2    0  -0.475  -12.5138  26.2083  14.7719
 W9Y  C14  C  CR6    0   0.414  -13.2596  29.7685  13.9989
 W9Y  C16  C  CR16   0  -0.260  -11.9168  31.7534  13.5288
 W9Y  C18  C  CR16   0  -0.356  -14.3006  31.9320  13.4478
 W9Y  C19  C  CR6    0   0.203  -14.4100  30.5776  13.7712
 W9Y  C2   C  CH1    0   0.074  -16.1551  19.2092  12.2410
 W9Y  C3   C  CH1    0   0.004  -14.8661  19.3188  11.4300
 W9Y  C9   C  CH2    0  -0.449  -12.3327  23.1345  14.1418
 W9Y  N2   N  NH1    0  -0.676  -13.2850  28.4687  14.3102
 W9Y  N4   N  NR5    0  -0.372  -12.9632  33.8842  12.9803
 W9Y  N5   N  N      0  -0.101  -13.8168  34.4370  12.1260
 W9Y  N6   N  N      0  -0.284  -13.5069  35.6787  12.0053
 W9Y  O1   O  OH1    0  -0.669  -17.6267  18.5178  14.6296
 W9Y  O2   O  OH1    0  -0.713  -15.9062  21.3792  13.3175
 W9Y  O3   O  OH1    0  -0.677  -17.2554  19.6779  11.5004
 W9Y  O4   O  OH1    0  -0.677  -15.0476  18.5231  10.2765
 W9Y  O5   O  OH1    0  -0.667  -12.5230  18.9954  11.4374
 W9Y  O6   O  O      0  -0.418  -15.8916  28.8864  14.1873
 W9Y  O7   O  O     -1  -0.388  -16.6776  30.7830  13.6271
 W9Y  H1   H  HNH1   0   0.358  -12.6143  21.0655  12.5328
 W9Y  H3   H  HCH1   0   0.223  -13.8296  17.7809  12.4909
 W9Y  H4   H  HCH1   0   0.232  -12.7439  19.1129  14.1566
 W9Y  H5   H  HCH2   0   0.251  -14.7925  19.9623  15.3096
 W9Y  H6   H  HCH2   0   0.246  -15.0123  18.3915  14.5753
 W9Y  H7   H  HCH2   0   0.207  -18.1599  20.3643  13.8352
 W9Y  H8   H  HCH2   0   0.198  -17.1969  20.4328  15.3130
 W9Y  H9   H  HCH2   0   0.207  -11.6692  21.1730  14.7512
 W9Y  H10  H  HCH2   0   0.225  -13.2694  21.6120  15.3259
 W9Y  H11  H  HCH2   0   0.215  -12.2917  23.8256  16.1813
 W9Y  H12  H  HCH2   0   0.225  -10.7339  23.3275  15.5596
 W9Y  H13  H  HCH2   0   0.239  -11.4582  27.6971  13.6395
 W9Y  H14  H  HCH2   0   0.239  -11.5285  28.0286  15.3675
 W9Y  H16  H  HCR5   0   0.281  -11.9912  36.9263  12.8403
 W9Y  H17  H  HCR5   0   0.318  -11.2948  34.5674  14.1320
 W9Y  H18  H  HCH2   0   0.218  -10.6586  25.3528  14.0980
 W9Y  H19  H  HCH2   0   0.228  -10.7025  25.7182  15.8096
 W9Y  H20  H  HCH2   0   0.233  -13.1635  26.1587  15.6514
 W9Y  H21  H  HCH2   0   0.239  -13.1020  25.8518  13.9225
 W9Y  H22  H  HCR6   0   0.297  -10.9352  32.1958  13.4176
 W9Y  H23  H  HCR6   0   0.309  -15.1952  32.5186  13.3011
 W9Y  H24  H  HCH1   0   0.198  -16.2881  18.1459  12.4952
 W9Y  H25  H  HCH1   0   0.208  -14.7149  20.3687  11.1401
 W9Y  H26  H  HCH2   0   0.216  -11.7005  23.1991  13.2486
 W9Y  H27  H  HCH2   0   0.226  -13.2791  23.6195  13.8880
 W9Y  H28  H  HNH1   0   0.416  -14.1862  28.0327  14.4131
 W9Y  H29  H  HOH1   0   0.456  -18.4631  18.4679  15.1000
 W9Y  H30  H  HOH1   0   0.451  -14.9403  21.5287  13.1973
 W9Y  H31  H  HOH1   0   0.443  -17.2660  19.2026  10.6633
 W9Y  H32  H  HOH1   0   0.451  -14.3203  18.6937   9.6704
 W9Y  H33  H  HOH1   0   0.455  -11.7924  18.5198  11.8459
 W9Y  H15  H  HCR6   0   0.300  -11.0988  29.8759  14.0185

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
 W9Y  O1   C7   single    1.408  0.020  1.408
 W9Y  C7   C1   single    1.529  0.020  1.529
 W9Y  O3   C2   single    1.407  0.020  1.407
 W9Y  C1   O2   single    1.411  0.020  1.411
 W9Y  C1   C2   single    1.539  0.020  1.539
 W9Y  C1   C6   single    1.535  0.020  1.535
 W9Y  C2   C3   single    1.527  0.020  1.527
 W9Y  C6   C5   single    1.529  0.020  1.529
 W9Y  C3   O4   single    1.413  0.020  1.413
 W9Y  C3   C4   single    1.525  0.020  1.525
 W9Y  C15  C16  aromatic  1.367  0.020  1.367
 W9Y  C15  C14  aromatic  1.419  0.020  1.419
 W9Y  C16  C17  aromatic  1.398  0.020  1.398
 W9Y  C13  N2   single    1.448  0.020  1.448
 W9Y  C13  C12  single    1.519  0.020  1.519
 W9Y  C21  C20  aromatic  1.368  0.020  1.368
 W9Y  C21  N4   aromatic  1.348  0.020  1.348
 W9Y  C5   C4   single    1.531  0.020  1.531
 W9Y  C5   N1   single    1.464  0.020  1.464
 W9Y  C4   O5   single    1.412  0.020  1.412
 W9Y  C9   C8   single    1.520  0.020  1.520
 W9Y  C9   C10  single    1.524  0.020  1.524
 W9Y  N1   C8   single    1.455  0.020  1.455
 W9Y  C11  C12  single    1.524  0.020  1.524
 W9Y  C11  C10  single    1.526  0.020  1.526
 W9Y  C20  N6   aromatic  1.350  0.020  1.350
 W9Y  N2   C14  single    1.337  0.020  1.337
 W9Y  C14  C19  aromatic  1.425  0.020  1.425
 W9Y  C17  N4   single    1.411  0.020  1.411
 W9Y  C17  C18  aromatic  1.370  0.020  1.370
 W9Y  N4   N5   aromatic  1.328  0.020  1.328
 W9Y  N6   N5   aromatic  1.285  0.020  1.285
 W9Y  C19  C18  aromatic  1.397  0.020  1.397
 W9Y  C19  N3   single    1.433  0.020  1.433
 W9Y  O6   N3   double    1.220  0.020  1.220
 W9Y  N3   O7   single    1.211  0.020  1.211
 W9Y  N1   H1   single    0.890  0.020  1.040
 W9Y  C4   H3   single    0.970  0.020  1.090
 W9Y  C5   H4   single    0.970  0.020  1.090
 W9Y  C6   H5   single    0.970  0.020  1.090
 W9Y  C6   H6   single    0.970  0.020  1.090
 W9Y  C7   H7   single    0.970  0.020  1.090
 W9Y  C7   H8   single    0.970  0.020  1.090
 W9Y  C8   H9   single    0.970  0.020  1.090
 W9Y  C8   H10  single    0.970  0.020  1.090
 W9Y  C10  H11  single    0.970  0.020  1.090
 W9Y  C10  H12  single    0.970  0.020  1.090
 W9Y  C13  H13  single    0.970  0.020  1.090
 W9Y  C13  H14  single    0.970  0.020  1.090
 W9Y  C15  H15  single    0.930  0.020  1.080
 W9Y  C20  H16  single    0.930  0.020  1.080
 W9Y  C21  H17  single    0.930  0.020  1.080
 W9Y  C11  H18  single    0.970  0.020  1.090
 W9Y  C11  H19  single    0.970  0.020  1.090
 W9Y  C12  H20  single    0.970  0.020  1.090
 W9Y  C12  H21  single    0.970  0.020  1.090
 W9Y  C16  H22  single    0.930  0.020  1.080
 W9Y  C18  H23  single    0.930  0.020  1.080
 W9Y  C2   H24  single    0.970  0.020  1.090
 W9Y  C3   H25  single    0.970  0.020  1.090
 W9Y  C9   H26  single    0.970  0.020  1.090
 W9Y  C9   H27  single    0.970  0.020  1.090
 W9Y  N2   H28  single    0.860  0.020  1.020
 W9Y  O1   H29  single    0.850  0.020  0.980
 W9Y  O2   H30  single    0.850  0.020  0.980
 W9Y  O3   H31  single    0.850  0.020  0.980
 W9Y  O4   H32  single    0.850  0.020  0.980
 W9Y  O5   H33  single    0.850  0.020  0.980

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
 W9Y  H1   N1   C8   108.53  3.000
 W9Y  H1   N1   C5   108.69  3.000
 W9Y  C8   N1   C5   114.13  3.000
 W9Y  O7   N3   O6   122.17  3.000
 W9Y  O7   N3   C19  119.00  3.000
 W9Y  O6   N3   C19  118.84  3.000
 W9Y  H3   C4   O5   110.52  3.000
 W9Y  H3   C4   C3   107.85  3.000
 W9Y  O5   C4   C3   107.23  3.000
 W9Y  H3   C4   C5   107.00  3.000
 W9Y  O5   C4   C5   112.26  3.000
 W9Y  C3   C4   C5   111.94  3.000
 W9Y  H4   C5   C6   108.52  3.000
 W9Y  H4   C5   C4   107.61  3.000
 W9Y  C6   C5   C4   108.84  3.000
 W9Y  H4   C5   N1   110.54  3.000
 W9Y  C4   C5   N1   110.29  3.000
 W9Y  C6   C5   N1   110.95  3.000
 W9Y  H6   C6   H5   106.18  3.000
 W9Y  H6   C6   C1   110.10  3.000
 W9Y  H5   C6   C1   109.35  3.000
 W9Y  H6   C6   C5   108.51  3.000
 W9Y  H5   C6   C5   110.36  3.000
 W9Y  C1   C6   C5   112.16  3.000
 W9Y  H8   C7   H7   107.01  3.000
 W9Y  H8   C7   O1   111.38  3.000
 W9Y  H7   C7   O1   111.65  3.000
 W9Y  H8   C7   C1   107.64  3.000
 W9Y  H7   C7   C1   108.97  3.000
 W9Y  O1   C7   C1   110.05  3.000
 W9Y  H10  C8   H9   106.39  3.000
 W9Y  H10  C8   C9   109.19  3.000
 W9Y  H9   C8   C9   109.94  3.000
 W9Y  H10  C8   N1   108.90  3.000
 W9Y  H9   C8   N1   111.29  3.000
 W9Y  C9   C8   N1   111.00  3.000
 W9Y  H12  C10  H11  106.11  3.000
 W9Y  H12  C10  C9   108.99  3.000
 W9Y  H11  C10  C9   109.56  3.000
 W9Y  H12  C10  C11  108.68  3.000
 W9Y  H11  C10  C11  109.29  3.000
 W9Y  C9   C10  C11  113.90  3.000
 W9Y  H14  C13  H13  107.03  3.000
 W9Y  H14  C13  N2   110.30  3.000
 W9Y  H13  C13  N2   110.04  3.000
 W9Y  H14  C13  C12  109.88  3.000
 W9Y  H13  C13  C12  109.42  3.000
 W9Y  N2   C13  C12  110.11  3.000
 W9Y  H15  C15  C16  118.26  3.000
 W9Y  H15  C15  C14  119.32  3.000
 W9Y  C16  C15  C14  122.41  3.000
 W9Y  N4   C17  C18  120.25  3.000
 W9Y  C18  C17  C16  119.50  3.000
 W9Y  N4   C17  C16  120.25  3.000
 W9Y  H16  C20  N6   122.62  3.000
 W9Y  H16  C20  C21  129.15  3.000
 W9Y  N6   C20  C21  108.23  3.000
 W9Y  H17  C21  N4   123.43  3.000
 W9Y  H17  C21  C20  132.69  3.000
 W9Y  N4   C21  C20  103.87  3.000
 W9Y  O2   C1   C2   111.20  3.000
 W9Y  C2   C1   C7   111.36  3.000
 W9Y  O2   C1   C7   105.12  3.000
 W9Y  C2   C1   C6   107.81  3.000
 W9Y  O2   C1   C6   110.73  3.000
 W9Y  C7   C1   C6   110.65  3.000
 W9Y  H19  C11  H18  106.24  3.000
 W9Y  H19  C11  C12  108.86  3.000
 W9Y  H18  C11  C12  109.35  3.000
 W9Y  H19  C11  C10  108.99  3.000
 W9Y  H18  C11  C10  109.41  3.000
 W9Y  C12  C11  C10  113.72  3.000
 W9Y  H21  C12  H20  106.87  3.000
 W9Y  H21  C12  C11  110.30  3.000
 W9Y  H20  C12  C11  109.51  3.000
 W9Y  H21  C12  C13  108.89  3.000
 W9Y  H20  C12  C13  109.58  3.000
 W9Y  C11  C12  C13  111.56  3.000
 W9Y  N2   C14  C19  125.03  3.000
 W9Y  C19  C14  C15  115.44  3.000
 W9Y  N2   C14  C15  119.53  3.000
 W9Y  H22  C16  C17  120.53  3.000
 W9Y  H22  C16  C15  118.91  3.000
 W9Y  C17  C16  C15  120.55  3.000
 W9Y  H23  C18  C19  119.56  3.000
 W9Y  H23  C18  C17  119.98  3.000
 W9Y  C19  C18  C17  120.47  3.000
 W9Y  C18  C19  C14  121.63  3.000
 W9Y  C18  C19  N3   116.28  3.000
 W9Y  C14  C19  N3   122.09  3.000
 W9Y  H24  C2   O3   110.41  3.000
 W9Y  H24  C2   C3   107.09  3.000
 W9Y  O3   C2   C3   110.90  3.000
 W9Y  H24  C2   C1   107.72  3.000
 W9Y  C3   C2   C1   111.39  3.000
 W9Y  O3   C2   C1   109.27  3.000
 W9Y  H25  C3   O4   109.88  3.000
 W9Y  H25  C3   C2   108.95  3.000
 W9Y  O4   C3   C2   106.54  3.000
 W9Y  H25  C3   C4   109.39  3.000
 W9Y  O4   C3   C4   111.20  3.000
 W9Y  C2   C3   C4   110.82  3.000
 W9Y  H27  C9   H26  106.50  3.000
 W9Y  H27  C9   C10  110.55  3.000
 W9Y  H26  C9   C10  109.26  3.000
 W9Y  H27  C9   C8   108.69  3.000
 W9Y  H26  C9   C8   109.30  3.000
 W9Y  C10  C9   C8   112.36  3.000
 W9Y  H28  N2   C14  117.52  3.000
 W9Y  H28  N2   C13  117.89  3.000
 W9Y  C14  N2   C13  124.58  3.000
 W9Y  N5   N4   C21  110.77  3.000
 W9Y  N5   N4   C17  120.69  3.000
 W9Y  C21  N4   C17  128.54  3.000
 W9Y  N6   N5   N4   107.91  3.000
 W9Y  N5   N6   C20  109.22  3.000
 W9Y  H29  O1   C7   108.24  3.000
 W9Y  H30  O2   C1   105.95  3.000
 W9Y  H31  O3   C2   107.57  3.000
 W9Y  H32  O4   C3   108.50  3.000
 W9Y  H33  O5   C4   108.61  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
 W9Y  CONST_01  N4   C17  C16  C15   180.00   0.0  0
 W9Y  CONST_02  C18  C17  C16  C15     0.00   0.0  0
 W9Y  CONST_03  C18  C19  C14  C15     0.00   0.0  0
 W9Y  CONST_04  C14  C15  C16  C17     0.00   0.0  0
 W9Y  CONST_05  C20  C21  N4   C17   180.00   0.0  0
 W9Y  CONST_06  N6   N5   N4   C17   180.00   0.0  0
 W9Y  CONST_07  C14  C19  C18  C17     0.00   0.0  0
 W9Y  CONST_08  N5   N4   C21  C20     0.00   0.0  0
 W9Y  CONST_09  N4   N5   N6   C20     0.00   0.0  0
 W9Y  CONST_10  N5   N6   C20  C21     0.00   0.0  0
 W9Y  CONST_13  N6   N5   N4   C21     0.00   0.0  0
 W9Y  CONST_14  C19  C14  C15  C16     0.00   0.0  0
 W9Y  CONST_16  C19  C18  C17  C16     0.00   0.0  0
 W9Y  CONST_18  N4   C17  C18  C19   180.00   0.0  0
 W9Y  CONST_19  N6   C20  C21  N4      0.00   0.0  0
 W9Y  CONST_20  C15  C14  C19  N3    180.00   0.0  0
 W9Y  CONST_21  C17  C18  C19  N3    180.00   0.0  0
 W9Y  CONST_22  N2   C14  C15  C16   180.00   0.0  0
 W9Y  CONST_23  N2   C14  C19  C18   180.00   0.0  0
 W9Y  CONST_24  H15  C15  C16  C17   180.00   0.0  0
 W9Y  CONST_25  H17  C21  N4   C17     0.00   0.0  0
 W9Y  CONST_26  H22  C16  C15  C14   180.00   0.0  0
 W9Y  CONST_27  H23  C18  C19  C14   180.00   0.0  0
 W9Y  CONST_28  H23  C18  C17  C16   180.00   0.0  0
 W9Y  CONST_29  H22  C16  C17  C18   180.00   0.0  0
 W9Y  CONST_30  H15  C15  C14  C19   180.00   0.0  0
 W9Y  CONST_31  H16  C20  C21  N4    180.00   0.0  0
 W9Y  CONST_32  H22  C16  C17  N4      0.00   0.0  0
 W9Y  CONST_33  H23  C18  C17  N4      0.00   0.0  0
 W9Y  CONST_34  H17  C21  N4   N5    180.00   0.0  0
 W9Y  CONST_35  H16  C20  N6   N5    180.00   0.0  0
 W9Y  CONST_36  H17  C21  C20  N6    180.00   0.0  0
 W9Y  CONST_37  C15  C14  N2   C13     0.00   0.0  0
 W9Y  CONST_38  C19  C14  N2   C13   180.00   0.0  0
 W9Y  CONST_39  O6   N3   C19  C14     0.00   0.0  0
 W9Y  CONST_40  O7   N3   C19  C14   180.00   0.0  0
 W9Y  CONST_41  O6   N3   C19  C18   180.00   0.0  0
 W9Y  CONST_42  O7   N3   C19  C18     0.00   0.0  0
 W9Y  CONST_43  H28  N2   C14  C15   180.00   0.0  0
 W9Y  CONST_44  H28  N2   C14  C19     0.00   0.0  0
 W9Y  Var_01    C9   C8   N1   C5   -179.05  30.0  3
 W9Y  Var_02    C14  N2   C13  C12  -176.55  30.0  3
 W9Y  Var_03    H9   C8   N1   C5     58.16  30.0  3
 W9Y  Var_04    H10  C8   N1   C5    -58.81  30.0  3
 W9Y  Var_05    H13  C13  N2   C14   -55.85  30.0  2
 W9Y  Var_06    H14  C13  N2   C14    62.02  30.0  2
 W9Y  Var_07    C10  C9   C8   N1   -179.03  30.0  2
 W9Y  Var_08    C11  C10  C9   C8    177.09  30.0  3
 W9Y  Var_09    C13  C12  C11  C10   177.94  30.0  3
 W9Y  Var_10    N2   C13  C12  C11   179.57  30.0  2
 W9Y  Var_11    C9   C10  C11  C12    65.58  30.0  3
 W9Y  Var_12    H26  C9   C8   N1    -57.56  30.0  2
 W9Y  Var_13    H27  C9   C8   N1     58.29  30.0  2
 W9Y  Var_14    H11  C10  C9   C8    -60.15  30.0  3
 W9Y  Var_15    H12  C10  C9   C8     55.56  30.0  3
 W9Y  Var_16    H9   C8   C9   C10   -55.46  30.0  3
 W9Y  Var_17    H10  C8   C9   C10    60.91  30.0  3
 W9Y  Var_18    H20  C12  C11  C10    56.44  30.0  3
 W9Y  Var_19    H21  C12  C11  C10   -60.90  30.0  3
 W9Y  Var_20    H18  C11  C12  C13   -59.45  30.0  2
 W9Y  Var_21    H19  C11  C12  C13    56.22  30.0  2
 W9Y  Var_22    H13  C13  C12  C11    58.49  30.0  2
 W9Y  Var_23    H14  C13  C12  C11   -58.75  30.0  2
 W9Y  Var_24    H26  C9   C10  C11    55.60  30.0  2
 W9Y  Var_25    H27  C9   C10  C11   -61.29  30.0  2
 W9Y  Var_26    H28  N2   C13  C12     3.96  30.0  3
 W9Y  Var_27    H11  C10  C11  C12   -57.33  30.0  3
 W9Y  Var_28    H12  C10  C11  C12  -172.72  30.0  3
 W9Y  Var_29    H1   N1   C8   C9     59.58  30.0  2
 W9Y  Var_30    H18  C11  C10  C9    -57.00  30.0  2
 W9Y  Var_31    H19  C11  C10  C9   -172.78  30.0  2
 W9Y  Var_32    H20  C12  C13  N2    -58.98  30.0  3
 W9Y  Var_33    H21  C12  C13  N2     57.59  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
 W9Y  chir_01  C4  C3  C5  O5  positiv
 W9Y  chir_02  C5  N1  C6  C4  negativ
 W9Y  chir_03  C1  C7  C2  C6  positiv
 W9Y  chir_04  C2  O3  C1  C3  positiv
 W9Y  chir_05  C3  O4  C2  C4  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
 W9Y  plan-1  C17  0.020
 W9Y  plan-1  C20  0.020
 W9Y  plan-1  C21  0.020
 W9Y  plan-1  N4   0.020
 W9Y  plan-1  N5   0.020
 W9Y  plan-1  N6   0.020
 W9Y  plan-1  H16  0.020
 W9Y  plan-1  H17  0.020
 W9Y  plan-2  N3   0.020
 W9Y  plan-2  C15  0.020
 W9Y  plan-2  C17  0.020
 W9Y  plan-2  C14  0.020
 W9Y  plan-2  C16  0.020
 W9Y  plan-2  C18  0.020
 W9Y  plan-2  C19  0.020
 W9Y  plan-2  N2   0.020
 W9Y  plan-2  N4   0.020
 W9Y  plan-2  H22  0.020
 W9Y  plan-2  H23  0.020
 W9Y  plan-2  H15  0.020
 W9Y  plan-3  N3   0.020
 W9Y  plan-3  C19  0.020
 W9Y  plan-3  O6   0.020
 W9Y  plan-3  O7   0.020
 W9Y  plan-4  C13  0.020
 W9Y  plan-4  C14  0.020
 W9Y  plan-4  N2   0.020
 W9Y  plan-4  H28  0.020

