# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Wed Aug  3 22:46:24 2022
#   Inital geometry file: a 151 line input string
#   Ligand name: (1S,2S,3R,4S,5S)-1-(hydroxymethyl)-5-[(6-{[2-nitro-4-(2H-1,2,3-triazol-2-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)n3nccn3)[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
 W9V  W9V  "(1S,2S,3R,4S,5S)-1-(hydroxymethyl)-5-{[(5Z)-6-{[2-nitro-4-(2H-1,2,3-triazol-2-yl)phenyl]amino}hex-5-en-1-yl]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 OK (reasonable std)
;

data_comp_W9V
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
 W9V  N1   N  NH1    0  -0.648  26.4041   1.0853  12.7243
 W9V  N3   N  N      1   0.343  32.5287  -3.4723  16.0971
 W9V  C4   C  CH2    0  -0.478  26.0556   2.3819  10.6559
 W9V  C5   C  CH1    0  -0.119  26.7879   2.2946  11.9953
 W9V  C6   C  CH2    0  -0.255  27.0737  -0.1192  12.2526
 W9V  C7   C  CH2    0  -0.451  26.6944  -1.3233  13.0999
 W9V  C8   C  CH2    0  -0.426  27.2760  -2.6367  12.5858
 W9V  C10  C  CH2    0  -0.472  29.3234  -4.0664  12.1754
 W9V  C13  C  CR6    0   0.212  33.3166  -3.5262  14.9028
 W9V  C15  C  CR6    0   0.408  35.5269  -3.3475  13.9776
 W9V  C17  C  CR15   0  -0.137  38.7590  -2.8922  15.0624
 W9V  C20  C  CH1    0   0.016  26.4636   3.5426  12.8207
 W9V  C21  C  CH1    0   0.002  24.9622   3.7377  12.9978
 W9V  C1   C  CH1    0   0.076  24.2583   3.7774  11.6435
 W9V  C11  C  CH2    0  -0.284  30.8393  -4.1376  12.0883
 W9V  C12  C  CR6    0   0.410  32.7374  -3.7581  13.6235
 W9V  C14  C  CR16   0  -0.394  34.6899  -3.3224  15.0612
 W9V  C16  C  CR15   0  -0.141  38.9097  -2.8064  13.6761
 W9V  C18  C  CR16   0  -0.279  34.9957  -3.5800  12.7037
 W9V  C19  C  CR16   0  -0.364  33.6528  -3.7769  12.5395
 W9V  C2   C  CT     0   0.150  24.5358   2.5019  10.8316
 W9V  C3   C  CH2    0  -0.154  23.8354   2.5431   9.4722
 W9V  C9   C  CH2    0  -0.423  28.7982  -2.7050  12.6188
 W9V  N2   N  NH1    0  -0.672  31.4329  -3.9474  13.3956
 W9V  N4   N  NR5    0  -0.222  36.9122  -3.1451  14.1424
 W9V  N5   N  N      0  -0.241  37.7207  -2.9689  13.1235
 W9V  N6   N  N      0  -0.242  37.4824  -3.1088  15.3238
 W9V  O1   O  OH1    0  -0.678  22.8705   3.9332  11.8035
 W9V  O2   O  OH1    0  -0.669  24.2201   3.6964   8.7621
 W9V  O3   O  OH1    0  -0.712  24.0113   1.3611  11.4775
 W9V  O4   O  O      0  -0.421  31.3259  -3.6642  16.0187
 W9V  O5   O  O     -1  -0.390  33.0761  -3.2374  17.1523
 W9V  O6   O  OH1    0  -0.667  27.0342   3.4948  14.1112
 W9V  O7   O  OH1    0  -0.677  24.6782   4.9671  13.6346
 W9V  H1   H  HNH1   0   0.358  26.6292   1.2155  13.7051
 W9V  H3   H  HCH2   0   0.252  26.2833   1.5079  10.0394
 W9V  H4   H  HCH2   0   0.247  26.4377   3.2457  10.1070
 W9V  H5   H  HCH1   0   0.231  27.8727   2.2986  11.7992
 W9V  H6   H  HCH2   0   0.223  26.7782  -0.3049  11.2165
 W9V  H7   H  HCH2   0   0.211  28.1637   0.0180  12.2445
 W9V  H8   H  HCH2   0   0.217  27.0192  -1.1604  14.1336
 W9V  H9   H  HCH2   0   0.229  25.6039  -1.4011  13.1260
 W9V  H10  H  HCH2   0   0.225  26.8715  -3.4566  13.1866
 W9V  H11  H  HCH2   0   0.215  26.9268  -2.8107  11.5624
 W9V  H12  H  HCH2   0   0.244  28.9288  -4.3013  11.1839
 W9V  H14  H  HCH1   0   0.222  26.8498   4.4058  12.2587
 W9V  H15  H  HCH1   0   0.209  24.5538   2.9054  13.5885
 W9V  H16  H  HCH1   0   0.197  24.6803   4.6274  11.0850
 W9V  H17  H  HCH2   0   0.251  31.1444  -5.1007  11.6656
 W9V  H18  H  HCR6   0   0.312  35.0895  -3.1433  16.0478
 W9V  H19  H  HCR5   0   0.286  39.7932  -2.6388  13.0828
 W9V  H20  H  HCR6   0   0.295  35.6421  -3.6120  11.8381
 W9V  H21  H  HCR6   0   0.298  33.2846  -3.9661  11.5423
 W9V  H22  H  HCH2   0   0.206  22.7507   2.5095   9.6301
 W9V  H23  H  HCH2   0   0.198  24.1100   1.6277   8.9300
 W9V  H24  H  HCH2   0   0.223  29.2274  -1.9371  11.9686
 W9V  H25  H  HCH2   0   0.218  29.1437  -2.4754  13.6319
 W9V  H26  H  HNH1   0   0.416  30.8295  -3.9948  14.1999
 W9V  H27  H  HOH1   0   0.443  22.7269   4.7001  12.3676
 W9V  H28  H  HOH1   0   0.456  23.7252   3.7197   7.9386
 W9V  H29  H  HOH1   0   0.450  24.7000   1.0671  12.1151
 W9V  H30  H  HOH1   0   0.455  27.9876   3.6020  14.0303
 W9V  H31  H  HOH1   0   0.451  24.9559   4.9057  14.5534
 W9V  H2   H  HCH2   0   0.233  28.9545  -4.8507  12.8443
 W9V  H32  H  HCH2   0   0.240  31.1938  -3.3613  11.4039
 W9V  H13  H  HCR5   0   0.286  39.4932  -2.8116  15.8468

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
 W9V  O2   C3   single    1.408  0.020  1.408
 W9V  C3   C2   single    1.530  0.020  1.530
 W9V  O1   C1   single    1.406  0.020  1.406
 W9V  C2   O3   single    1.412  0.020  1.412
 W9V  C2   C1   single    1.537  0.020  1.537
 W9V  C2   C4   single    1.535  0.020  1.535
 W9V  C1   C21  single    1.527  0.020  1.527
 W9V  C4   C5   single    1.529  0.020  1.529
 W9V  N5   C16  aromatic  1.321  0.020  1.321
 W9V  N5   N4   aromatic  1.313  0.020  1.313
 W9V  C16  C17  aromatic  1.397  0.020  1.397
 W9V  C21  O7   single    1.413  0.020  1.413
 W9V  C21  C20  single    1.524  0.020  1.524
 W9V  C18  C19  aromatic  1.367  0.020  1.367
 W9V  C18  C15  aromatic  1.400  0.020  1.400
 W9V  C19  C12  aromatic  1.419  0.020  1.419
 W9V  C5   C20  single    1.531  0.020  1.531
 W9V  C5   N1   single    1.463  0.020  1.463
 W9V  C20  O6   single    1.412  0.020  1.412
 W9V  C6   N1   single    1.457  0.020  1.457
 W9V  C6   C7   single    1.520  0.020  1.520
 W9V  C8   C7   single    1.526  0.020  1.526
 W9V  C8   C9   single    1.524  0.020  1.524
 W9V  N4   C15  single    1.410  0.020  1.410
 W9V  N4   N6   aromatic  1.312  0.020  1.312
 W9V  C10  C11  single    1.520  0.020  1.520
 W9V  C10  C9   single    1.525  0.020  1.525
 W9V  C11  N2   single    1.448  0.020  1.448
 W9V  C15  C14  aromatic  1.369  0.020  1.369
 W9V  C17  N6   aromatic  1.321  0.020  1.321
 W9V  C12  N2   single    1.338  0.020  1.338
 W9V  C12  C13  aromatic  1.423  0.020  1.423
 W9V  C14  C13  aromatic  1.397  0.020  1.397
 W9V  C13  N3   single    1.432  0.020  1.432
 W9V  N3   O4   double    1.221  0.020  1.221
 W9V  N3   O5   single    1.212  0.020  1.212
 W9V  N1   H1   single    0.890  0.020  1.040
 W9V  C4   H3   single    0.970  0.020  1.090
 W9V  C4   H4   single    0.970  0.020  1.090
 W9V  C5   H5   single    0.970  0.020  1.090
 W9V  C6   H6   single    0.970  0.020  1.090
 W9V  C6   H7   single    0.970  0.020  1.090
 W9V  C7   H8   single    0.970  0.020  1.090
 W9V  C7   H9   single    0.970  0.020  1.090
 W9V  C8   H10  single    0.970  0.020  1.090
 W9V  C8   H11  single    0.970  0.020  1.090
 W9V  C10  H12  single    0.970  0.020  1.090
 W9V  C17  H13  single    0.930  0.020  1.080
 W9V  C20  H14  single    0.970  0.020  1.090
 W9V  C21  H15  single    0.970  0.020  1.090
 W9V  C1   H16  single    0.970  0.020  1.090
 W9V  C11  H17  single    0.970  0.020  1.090
 W9V  C14  H18  single    0.930  0.020  1.080
 W9V  C16  H19  single    0.930  0.020  1.080
 W9V  C18  H20  single    0.930  0.020  1.080
 W9V  C19  H21  single    0.930  0.020  1.080
 W9V  C3   H22  single    0.970  0.020  1.090
 W9V  C3   H23  single    0.970  0.020  1.090
 W9V  C9   H24  single    0.970  0.020  1.090
 W9V  C9   H25  single    0.970  0.020  1.090
 W9V  N2   H26  single    0.860  0.020  1.020
 W9V  O1   H27  single    0.850  0.020  0.980
 W9V  O2   H28  single    0.850  0.020  0.980
 W9V  O3   H29  single    0.850  0.020  0.980
 W9V  O6   H30  single    0.850  0.020  0.980
 W9V  O7   H31  single    0.850  0.020  0.980
 W9V  C10  H2   single    0.970  0.020  1.090
 W9V  C11  H32  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
 W9V  H1   N1   C6   108.49  3.000
 W9V  H1   N1   C5   108.51  3.000
 W9V  C6   N1   C5   113.67  3.000
 W9V  O5   N3   O4   122.11  3.000
 W9V  O5   N3   C13  119.02  3.000
 W9V  O4   N3   C13  118.87  3.000
 W9V  H4   C4   H3   106.02  3.000
 W9V  H4   C4   C2   110.00  3.000
 W9V  H3   C4   C2   109.47  3.000
 W9V  H4   C4   C5   108.53  3.000
 W9V  H3   C4   C5   110.39  3.000
 W9V  C2   C4   C5   112.24  3.000
 W9V  H5   C5   C20  107.54  3.000
 W9V  H5   C5   C4   108.37  3.000
 W9V  C20  C5   C4   108.92  3.000
 W9V  H5   C5   N1   110.47  3.000
 W9V  C20  C5   N1   110.46  3.000
 W9V  C4   C5   N1   110.98  3.000
 W9V  H7   C6   H6   106.40  3.000
 W9V  H7   C6   C7   110.52  3.000
 W9V  H6   C6   C7   109.04  3.000
 W9V  H7   C6   N1   110.80  3.000
 W9V  H6   C6   N1   108.85  3.000
 W9V  C7   C6   N1   111.09  3.000
 W9V  H9   C7   H8   106.48  3.000
 W9V  H9   C7   C8   109.08  3.000
 W9V  H8   C7   C8   109.44  3.000
 W9V  H9   C7   C6   108.57  3.000
 W9V  H8   C7   C6   109.52  3.000
 W9V  C8   C7   C6   113.51  3.000
 W9V  H11  C8   H10  106.03  3.000
 W9V  H11  C8   C9   109.37  3.000
 W9V  H10  C8   C9   108.89  3.000
 W9V  H11  C8   C7   109.27  3.000
 W9V  H10  C8   C7   108.61  3.000
 W9V  C9   C8   C7   114.33  3.000
 W9V  H2   C10  H12  106.18  3.000
 W9V  H2   C10  C9   110.23  3.000
 W9V  H12  C10  C9   109.35  3.000
 W9V  H2   C10  C11  109.72  3.000
 W9V  H12  C10  C11  107.34  3.000
 W9V  C9   C10  C11  113.70  3.000
 W9V  C14  C13  C12  121.71  3.000
 W9V  C14  C13  N3   116.15  3.000
 W9V  C12  C13  N3   122.13  3.000
 W9V  N4   C15  C18  120.21  3.000
 W9V  N4   C15  C14  120.36  3.000
 W9V  C18  C15  C14  119.43  3.000
 W9V  H13  C17  N6   121.79  3.000
 W9V  H13  C17  C16  130.11  3.000
 W9V  N6   C17  C16  108.10  3.000
 W9V  H14  C20  O6   110.59  3.000
 W9V  H14  C20  C21  107.74  3.000
 W9V  O6   C20  C21  107.23  3.000
 W9V  H14  C20  C5   106.85  3.000
 W9V  O6   C20  C5   112.31  3.000
 W9V  C21  C20  C5   112.06  3.000
 W9V  H15  C21  O7   109.99  3.000
 W9V  H15  C21  C1   108.96  3.000
 W9V  O7   C21  C1   106.53  3.000
 W9V  H15  C21  C20  109.36  3.000
 W9V  O7   C21  C20  111.20  3.000
 W9V  C1   C21  C20  110.76  3.000
 W9V  H16  C1   O1   110.52  3.000
 W9V  H16  C1   C2   107.66  3.000
 W9V  O1   C1   C2   109.29  3.000
 W9V  H16  C1   C21  107.05  3.000
 W9V  C2   C1   C21  111.33  3.000
 W9V  O1   C1   C21  110.93  3.000
 W9V  H32  C11  H17  106.99  3.000
 W9V  H32  C11  N2   109.80  3.000
 W9V  H17  C11  N2   110.47  3.000
 W9V  H32  C11  C10  109.01  3.000
 W9V  H17  C11  C10  109.95  3.000
 W9V  N2   C11  C10  110.54  3.000
 W9V  N2   C12  C19  119.81  3.000
 W9V  N2   C12  C13  124.96  3.000
 W9V  C19  C12  C13  115.23  3.000
 W9V  H18  C14  C15  120.01  3.000
 W9V  H18  C14  C13  119.45  3.000
 W9V  C15  C14  C13  120.55  3.000
 W9V  H19  C16  N5   121.79  3.000
 W9V  H19  C16  C17  130.12  3.000
 W9V  N5   C16  C17  108.08  3.000
 W9V  H20  C18  C19  119.14  3.000
 W9V  H20  C18  C15  120.46  3.000
 W9V  C19  C18  C15  120.40  3.000
 W9V  H21  C19  C18  118.11  3.000
 W9V  H21  C19  C12  119.20  3.000
 W9V  C18  C19  C12  122.69  3.000
 W9V  O3   C2   C3   104.96  3.000
 W9V  O3   C2   C1   111.20  3.000
 W9V  C3   C2   C1   111.37  3.000
 W9V  C1   C2   C4   107.71  3.000
 W9V  O3   C2   C4   110.92  3.000
 W9V  C3   C2   C4   110.72  3.000
 W9V  H23  C3   H22  107.02  3.000
 W9V  H23  C3   O2   111.42  3.000
 W9V  H22  C3   O2   111.59  3.000
 W9V  H23  C3   C2   107.56  3.000
 W9V  H22  C3   C2   108.91  3.000
 W9V  O2   C3   C2   110.19  3.000
 W9V  H25  C9   H24  106.20  3.000
 W9V  H25  C9   C10  110.34  3.000
 W9V  H24  C9   C10  108.58  3.000
 W9V  H25  C9   C8   109.02  3.000
 W9V  H24  C9   C8   110.34  3.000
 W9V  C10  C9   C8   112.19  3.000
 W9V  H26  N2   C12  117.07  3.000
 W9V  H26  N2   C11  117.99  3.000
 W9V  C12  N2   C11  124.89  3.000
 W9V  N6   N4   N5   115.31  3.000
 W9V  N6   N4   C15  122.42  3.000
 W9V  N5   N4   C15  122.27  3.000
 W9V  N4   N5   C16  104.25  3.000
 W9V  N4   N6   C17  104.26  3.000
 W9V  H27  O1   C1   107.59  3.000
 W9V  H28  O2   C3   108.14  3.000
 W9V  H29  O3   C2   106.14  3.000
 W9V  H30  O6   C20  108.64  3.000
 W9V  H31  O7   C21  108.48  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
 W9V  CONST_01  C18  C19  C12  C13     0.00   0.0  0
 W9V  CONST_02  C18  C15  C14  C13     0.00   0.0  0
 W9V  CONST_03  N4   C15  C14  C13   180.00   0.0  0
 W9V  CONST_04  C12  C19  C18  C15     0.00   0.0  0
 W9V  CONST_05  C16  N5   N4   C15   180.00   0.0  0
 W9V  CONST_06  C17  N6   N4   C15   180.00   0.0  0
 W9V  CONST_07  C12  C13  C14  C15     0.00   0.0  0
 W9V  CONST_08  N4   N5   C16  C17     0.00   0.0  0
 W9V  CONST_09  N5   N4   N6   C17     0.00   0.0  0
 W9V  CONST_10  C19  C18  C15  C14     0.00   0.0  0
 W9V  CONST_11  N5   N4   C15  C14   180.00   0.0  0
 W9V  CONST_12  N6   N4   C15  C14     0.00   0.0  0
 W9V  CONST_13  C19  C12  C13  C14     0.00   0.0  0
 W9V  CONST_14  N6   N4   N5   C16     0.00   0.0  0
 W9V  CONST_15  N4   N6   C17  C16     0.00   0.0  0
 W9V  CONST_16  N5   N4   C15  C18     0.00   0.0  0
 W9V  CONST_17  N6   N4   C15  C18   180.00   0.0  0
 W9V  CONST_18  N4   C15  C18  C19   180.00   0.0  0
 W9V  CONST_19  N6   C17  C16  N5      0.00   0.0  0
 W9V  CONST_20  C19  C12  C13  N3    180.00   0.0  0
 W9V  CONST_21  C15  C14  C13  N3    180.00   0.0  0
 W9V  CONST_22  N2   C12  C13  C14   180.00   0.0  0
 W9V  CONST_23  N2   C12  C19  C18   180.00   0.0  0
 W9V  CONST_24  H21  C19  C12  C13   180.00   0.0  0
 W9V  CONST_25  H21  C19  C18  C15   180.00   0.0  0
 W9V  CONST_26  H20  C18  C19  C12   180.00   0.0  0
 W9V  CONST_27  H18  C14  C13  C12   180.00   0.0  0
 W9V  CONST_28  H20  C18  C15  C14   180.00   0.0  0
 W9V  CONST_29  H18  C14  C15  C18   180.00   0.0  0
 W9V  CONST_30  H19  C16  N5   N4    180.00   0.0  0
 W9V  CONST_31  H20  C18  C15  N4      0.00   0.0  0
 W9V  CONST_32  H18  C14  C15  N4      0.00   0.0  0
 W9V  CONST_33  H13  C17  N6   N4    180.00   0.0  0
 W9V  CONST_34  H13  C17  C16  N5    180.00   0.0  0
 W9V  CONST_35  H19  C16  C17  N6    180.00   0.0  0
 W9V  CONST_36  C11  N2   C12  C13   180.00   0.0  0
 W9V  CONST_37  C19  C12  N2   C11     0.00   0.0  0
 W9V  CONST_38  O4   N3   C13  C12     0.00   0.0  0
 W9V  CONST_39  O5   N3   C13  C12   180.00   0.0  0
 W9V  CONST_40  O4   N3   C13  C14   180.00   0.0  0
 W9V  CONST_41  O5   N3   C13  C14     0.00   0.0  0
 W9V  CONST_42  H26  N2   C12  C13     0.00   0.0  0
 W9V  CONST_43  H26  N2   C12  C19   180.00   0.0  0
 W9V  Var_01    C7   C6   N1   C5    176.72  30.0  1
 W9V  Var_02    C12  N2   C11  C10  -169.57  30.0  3
 W9V  Var_03    H6   C6   N1   C5    -63.21  30.0  1
 W9V  Var_04    H7   C6   N1   C5     53.46  30.0  1
 W9V  Var_05    H17  C11  N2   C12    68.51  30.0  2
 W9V  Var_06    H32  C11  N2   C12   -49.26  30.0  2
 W9V  Var_07    C8   C7   C6   N1    175.33  30.0  3
 W9V  Var_08    C9   C8   C7   C6     64.03  30.0  2
 W9V  Var_09    C10  C9   C8   C7    176.52  30.0  3
 W9V  Var_10    C11  C10  C9   C8    175.36  30.0  1
 W9V  Var_11    N2   C11  C10  C9     63.73  30.0  3
 W9V  Var_12    H8   C7   C6   N1    -62.04  30.0  3
 W9V  Var_13    H9   C7   C6   N1     53.85  30.0  3
 W9V  Var_14    H10  C8   C7   C6   -174.15  30.0  2
 W9V  Var_15    H11  C8   C7   C6    -58.91  30.0  2
 W9V  Var_16    H1   N1   C6   C7     55.92  30.0  3
 W9V  Var_17    H24  C9   C8   C7    -62.26  30.0  3
 W9V  Var_18    H25  C9   C8   C7     54.00  30.0  3
 W9V  Var_19    H6   C6   C7   C8     55.37  30.0  1
 W9V  Var_20    H7   C6   C7   C8    -61.25  30.0  1
 W9V  Var_21    H12  C10  C9   C8     55.41  30.0  1
 W9V  Var_22    H2   C10  C9   C8    -60.95  30.0  1
 W9V  Var_23    H26  N2   C11  C10    12.88  30.0  3
 W9V  Var_24    H10  C8   C9   C10    54.86  30.0  1
 W9V  Var_25    H11  C8   C9   C10   -60.59  30.0  1
 W9V  Var_26    H24  C9   C10  C11    53.15  30.0  3
 W9V  Var_27    H25  C9   C10  C11   -62.87  30.0  3
 W9V  Var_28    H8   C7   C8   C9    -58.65  30.0  3
 W9V  Var_29    H9   C7   C8   C9   -174.78  30.0  3
 W9V  Var_30    H17  C11  C10  C9   -174.04  30.0  3
 W9V  Var_31    H32  C11  C10  C9    -57.05  30.0  3
 W9V  Var_32    H12  C10  C11  N2   -175.19  30.0  1
 W9V  Var_33    H2   C10  C11  N2    -60.23  30.0  1

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
 W9V  chir_01  C5   C4  C20  N1   negativ
 W9V  chir_02  C20  O6  C5   C21  negativ
 W9V  chir_03  C21  O7  C20  C1   positiv
 W9V  chir_04  C1   O1  C21  C2   negativ
 W9V  chir_05  C2   C3  C1   C4   positiv

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
 W9V  plan-1  C15  0.020
 W9V  plan-1  C17  0.020
 W9V  plan-1  C16  0.020
 W9V  plan-1  N4   0.020
 W9V  plan-1  N5   0.020
 W9V  plan-1  N6   0.020
 W9V  plan-1  H19  0.020
 W9V  plan-1  H13  0.020
 W9V  plan-2  N3   0.020
 W9V  plan-2  C13  0.020
 W9V  plan-2  C15  0.020
 W9V  plan-2  C12  0.020
 W9V  plan-2  C14  0.020
 W9V  plan-2  C18  0.020
 W9V  plan-2  C19  0.020
 W9V  plan-2  N2   0.020
 W9V  plan-2  N4   0.020
 W9V  plan-2  H18  0.020
 W9V  plan-2  H20  0.020
 W9V  plan-2  H21  0.020
 W9V  plan-3  N3   0.020
 W9V  plan-3  C13  0.020
 W9V  plan-3  O4   0.020
 W9V  plan-3  O5   0.020
 W9V  plan-4  C11  0.020
 W9V  plan-4  C12  0.020
 W9V  plan-4  N2   0.020
 W9V  plan-4  H26  0.020

