# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Thu Aug  4 07:31:50 2022
#   Inital geometry file: a 148 line input string
#   Ligand name: (1S,2S,3R,4S,5S)-1-(hydroxymethyl)-5-[(6-{[2-nitro-4-(1H-tetrazol-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)n3cnnn3)[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
 W9P  W9P  "(1~{S},2~{S},3~{R},4~{S},5~{S})-1-(hydroxymethyl)-5-[6-[[2-[oxidanyl(oxidanylidene)-$l^{4}-azanyl]-4-(1,2,3,4-tetrazol-1-yl)phenyl]amino]hexylamino]cyclohexane-1,2,3,4-tetrol"
  ligand  65  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_W9P
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
 W9P  N1   N  NH1    0  -0.650  12.1306  22.3195  13.3191
 W9P  N3   N  N      1   0.334  19.3088  25.1305  14.5458
 W9P  C4   C  CH1    0   0.016   9.9201  22.9149  12.4252
 W9P  C5   C  CH1    0  -0.118  11.0651  23.3211  13.3562
 W9P  C6   C  CH2    0  -0.480  11.5903  24.6899  12.9233
 W9P  C7   C  CH2    0  -0.154  12.6423  26.0661  11.0966
 W9P  C8   C  CH2    0  -0.250  13.0216  22.3669  14.4686
 W9P  C10  C  CH2    0  -0.452  15.0810  21.3931  15.5493
 W9P  C13  C  CH2    0  -0.299  17.8636  22.4190  14.4176
 W9P  C15  C  CR16   0  -0.389  16.3459  25.0283  12.2676
 W9P  C17  C  CR6    0   0.340  17.8370  26.7888  11.6250
 W9P  C20  C  CR15   0   0.148  17.9115  28.0428   9.4788
 W9P  C1   C  CT     0   0.155  12.0864  24.6917  11.4719
 W9P  C11  C  CH2    0  -0.426  16.3504  20.5619  15.3827
 W9P  C12  C  CH2    0  -0.484  17.3141  21.0003  14.2782
 W9P  C14  C  CR6    0   0.429  17.2481  24.5552  13.2493
 W9P  C16  C  CR16   0  -0.265  16.6191  26.1191  11.4875
 W9P  C18  C  CR16   0  -0.307  18.7319  26.3931  12.5877
 W9P  C19  C  CR6    0   0.161  18.4175  25.3245  13.4253
 W9P  C2   C  CH1    0   0.076  10.9083  24.2935  10.5680
 W9P  C3   C  CH1    0   0.002  10.3403  22.9306  10.9593
 W9P  C9   C  CH2    0  -0.472  14.1241  21.3291  14.3613
 W9P  N2   N  NH1    0  -0.678  16.9336  23.4115  13.8969
 W9P  N4   N  NR5    0  -0.400  18.1337  27.8867  10.7880
 W9P  N5   N  N      0  -0.081  18.7198  28.9906  11.2387
 W9P  N6   N  N      0  -0.121  18.8472  29.7712  10.2411
 W9P  N7   N  N      0  -0.327  18.3531  29.2215   9.1306
 W9P  O1   O  OH1    0  -0.676  11.3368  24.2973   9.2296
 W9P  O2   O  OH1    0  -0.677   9.2329  22.6963  10.1130
 W9P  O3   O  OH1    0  -0.668   9.4366  21.6180  12.7047
 W9P  O4   O  OH1    0  -0.668  11.6168  27.0286  11.1327
 W9P  O5   O  OH1    0  -0.706  13.1711  23.7989  11.3103
 W9P  O6   O  O      0  -0.378  20.4918  25.3260  14.3793
 W9P  O7   O  O     -1  -0.376  18.8148  24.8425  15.6132
 W9P  H1   H  HNH1   0   0.359  11.7102  21.3974  13.2709
 W9P  H3   H  HCH1   0   0.224   9.1226  23.6614  12.5544
 W9P  H4   H  HCH1   0   0.233  10.6519  23.4102  14.3739
 W9P  H5   H  HCH2   0   0.254  12.3999  25.0150  13.5824
 W9P  H6   H  HCH2   0   0.249  10.7917  25.4253  13.0464
 W9P  H7   H  HCH2   0   0.207  13.1075  26.0051  10.1049
 W9P  H8   H  HCH2   0   0.200  13.4409  26.3054  11.8131
 W9P  H9   H  HCH2   0   0.226  13.4803  23.3581  14.5179
 W9P  H10  H  HCH2   0   0.211  12.4699  22.2352  15.4110
 W9P  H11  H  HCH2   0   0.220  15.3465  22.4343  15.7596
 W9P  H12  H  HCH2   0   0.237  14.5531  21.0448  16.4410
 W9P  H13  H  HCH2   0   0.243  18.0967  22.6072  15.4678
 W9P  H14  H  HCH2   0   0.250  18.8034  22.4894  13.8609
 W9P  H16  H  HCR5   0   0.331  17.4556  27.3019   8.8427
 W9P  H17  H  HCH2   0   0.227  16.0753  19.5185  15.2026
 W9P  H18  H  HCH2   0   0.228  16.8963  20.5701  16.3305
 W9P  H19  H  HCH2   0   0.236  16.8730  20.8703  13.2852
 W9P  H20  H  HCH2   0   0.256  18.1726  20.3257  14.3033
 W9P  H21  H  HCR6   0   0.299  15.8884  26.4463  10.7587
 W9P  H22  H  HCR6   0   0.311  19.6608  26.9294  12.7247
 W9P  H23  H  HCH1   0   0.200  10.1078  25.0334  10.7224
 W9P  H24  H  HCH1   0   0.209  11.1092  22.1623  10.7938
 W9P  H25  H  HCH2   0   0.236  13.6912  20.3254  14.2971
 W9P  H26  H  HCH2   0   0.219  14.6520  21.4799  13.4135
 W9P  H27  H  HNH1   0   0.416  16.0542  23.0269  13.5906
 W9P  H28  H  HOH1   0   0.444  10.5943  24.0223   8.6823
 W9P  H29  H  HOH1   0   0.450   8.9455  21.7863  10.2349
 W9P  H30  H  HOH1   0   0.456   8.9569  21.6407  13.5391
 W9P  H31  H  HOH1   0   0.456  11.9888  27.8749  10.8702
 W9P  H32  H  HOH1   0   0.454  12.9945  23.0446  11.9184
 W9P  H15  H  HCR6   0   0.296  15.4105  24.5004  12.1196

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
 W9P  O4   C7   single    1.407  0.020  1.407
 W9P  C7   C1   single    1.529  0.020  1.529
 W9P  O1   C2   single    1.405  0.020  1.405
 W9P  C1   C2   single    1.537  0.020  1.537
 W9P  C1   O5   single    1.414  0.020  1.414
 W9P  C1   C6   single    1.534  0.020  1.534
 W9P  C2   C3   single    1.527  0.020  1.527
 W9P  C6   C5   single    1.529  0.020  1.529
 W9P  C20  N7   aromatic  1.306  0.020  1.306
 W9P  C20  N4   aromatic  1.337  0.020  1.337
 W9P  C12  C13  single    1.528  0.020  1.528
 W9P  C12  C11  single    1.530  0.020  1.530
 W9P  C3   O2   single    1.413  0.020  1.413
 W9P  C3   C4   single    1.525  0.020  1.525
 W9P  C13  N2   single    1.456  0.020  1.456
 W9P  N7   N6   aromatic  1.334  0.020  1.334
 W9P  C16  C15  aromatic  1.369  0.020  1.369
 W9P  C16  C17  aromatic  1.397  0.020  1.397
 W9P  C15  C14  aromatic  1.415  0.020  1.415
 W9P  C5   C4   single    1.531  0.020  1.531
 W9P  C5   N1   single    1.463  0.020  1.463
 W9P  C4   O3   single    1.412  0.020  1.412
 W9P  N4   C17  single    1.412  0.020  1.412
 W9P  N4   N5   aromatic  1.329  0.020  1.329
 W9P  C17  C18  aromatic  1.373  0.020  1.373
 W9P  C8   N1   single    1.455  0.020  1.455
 W9P  C8   C9   single    1.518  0.020  1.518
 W9P  C14  N2   single    1.351  0.020  1.351
 W9P  C14  C19  aromatic  1.411  0.020  1.411
 W9P  C9   C10  single    1.527  0.020  1.527
 W9P  C11  C10  single    1.526  0.020  1.526
 W9P  N6   N5   aromatic  1.273  0.020  1.273
 W9P  C18  C19  aromatic  1.394  0.020  1.394
 W9P  C19  N3   single    1.445  0.020  1.445
 W9P  O7   N3   single    1.211  0.020  1.211
 W9P  N3   O6   double    1.211  0.020  1.211
 W9P  N1   H1   single    0.890  0.020  1.040
 W9P  C4   H3   single    0.970  0.020  1.090
 W9P  C5   H4   single    0.970  0.020  1.090
 W9P  C6   H5   single    0.970  0.020  1.090
 W9P  C6   H6   single    0.970  0.020  1.090
 W9P  C7   H7   single    0.970  0.020  1.090
 W9P  C7   H8   single    0.970  0.020  1.090
 W9P  C8   H9   single    0.970  0.020  1.090
 W9P  C8   H10  single    0.970  0.020  1.090
 W9P  C10  H11  single    0.970  0.020  1.090
 W9P  C10  H12  single    0.970  0.020  1.090
 W9P  C13  H13  single    0.970  0.020  1.090
 W9P  C13  H14  single    0.970  0.020  1.090
 W9P  C15  H15  single    0.930  0.020  1.080
 W9P  C20  H16  single    0.930  0.020  1.080
 W9P  C11  H17  single    0.970  0.020  1.090
 W9P  C11  H18  single    0.970  0.020  1.090
 W9P  C12  H19  single    0.970  0.020  1.090
 W9P  C12  H20  single    0.970  0.020  1.090
 W9P  C16  H21  single    0.930  0.020  1.080
 W9P  C18  H22  single    0.930  0.020  1.080
 W9P  C2   H23  single    0.970  0.020  1.090
 W9P  C3   H24  single    0.970  0.020  1.090
 W9P  C9   H25  single    0.970  0.020  1.090
 W9P  C9   H26  single    0.970  0.020  1.090
 W9P  N2   H27  single    0.890  0.020  1.040
 W9P  O1   H28  single    0.850  0.020  0.980
 W9P  O2   H29  single    0.850  0.020  0.980
 W9P  O3   H30  single    0.850  0.020  0.980
 W9P  O4   H31  single    0.850  0.020  0.980
 W9P  O5   H32  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
 W9P  H1   N1   C8   108.71  3.000
 W9P  H1   N1   C5   108.77  3.000
 W9P  C8   N1   C5   113.81  3.000
 W9P  O7   N3   O6   123.94  3.000
 W9P  O6   N3   C19  118.33  3.000
 W9P  O7   N3   C19  117.64  3.000
 W9P  H3   C4   O3   110.60  3.000
 W9P  H3   C4   C3   107.79  3.000
 W9P  O3   C4   C3   107.10  3.000
 W9P  H3   C4   C5   106.91  3.000
 W9P  O3   C4   C5   112.30  3.000
 W9P  C3   C4   C5   112.07  3.000
 W9P  H4   C5   C6   108.54  3.000
 W9P  H4   C5   C4   107.61  3.000
 W9P  C6   C5   C4   108.81  3.000
 W9P  H4   C5   N1   110.60  3.000
 W9P  C4   C5   N1   110.35  3.000
 W9P  C6   C5   N1   110.84  3.000
 W9P  H6   C6   H5   105.85  3.000
 W9P  H6   C6   C1   110.01  3.000
 W9P  H5   C6   C1   109.30  3.000
 W9P  H6   C6   C5   108.65  3.000
 W9P  H5   C6   C5   110.48  3.000
 W9P  C1   C6   C5   112.34  3.000
 W9P  H8   C7   H7   107.06  3.000
 W9P  H8   C7   O4   111.33  3.000
 W9P  H7   C7   O4   111.74  3.000
 W9P  H8   C7   C1   107.44  3.000
 W9P  H7   C7   C1   109.03  3.000
 W9P  O4   C7   C1   110.09  3.000
 W9P  H10  C8   H9   106.28  3.000
 W9P  H10  C8   C9   110.06  3.000
 W9P  H9   C8   C9   108.56  3.000
 W9P  H10  C8   N1   111.46  3.000
 W9P  H9   C8   N1   108.79  3.000
 W9P  C9   C8   N1   111.50  3.000
 W9P  H12  C10  H11  105.27  3.000
 W9P  H12  C10  C9   108.58  3.000
 W9P  H11  C10  C9   109.96  3.000
 W9P  H12  C10  C11  108.48  3.000
 W9P  H11  C10  C11  109.70  3.000
 W9P  C9   C10  C11  114.42  3.000
 W9P  H14  C13  H13  107.15  3.000
 W9P  H14  C13  N2   108.82  3.000
 W9P  H13  C13  N2   111.27  3.000
 W9P  H14  C13  C12  108.79  3.000
 W9P  H13  C13  C12  108.94  3.000
 W9P  N2   C13  C12  111.74  3.000
 W9P  H15  C15  C16  118.85  3.000
 W9P  H15  C15  C14  118.81  3.000
 W9P  C16  C15  C14  122.33  3.000
 W9P  N4   C17  C18  120.19  3.000
 W9P  C18  C17  C16  119.96  3.000
 W9P  N4   C17  C16  119.85  3.000
 W9P  H16  C20  N7   127.31  3.000
 W9P  H16  C20  N4   124.61  3.000
 W9P  N7   C20  N4   108.07  3.000
 W9P  O5   C1   C2   110.92  3.000
 W9P  O5   C1   C7   105.10  3.000
 W9P  C2   C1   C7   111.53  3.000
 W9P  O5   C1   C6   110.83  3.000
 W9P  C2   C1   C6   107.95  3.000
 W9P  C7   C1   C6   110.54  3.000
 W9P  H18  C11  H17  105.98  3.000
 W9P  H18  C11  C12  108.00  3.000
 W9P  H17  C11  C12  108.23  3.000
 W9P  H18  C11  C10  108.45  3.000
 W9P  H17  C11  C10  109.16  3.000
 W9P  C12  C11  C10  116.52  3.000
 W9P  H20  C12  H19  105.33  3.000
 W9P  H20  C12  C11  107.55  3.000
 W9P  H19  C12  C11  111.54  3.000
 W9P  H20  C12  C13  106.78  3.000
 W9P  H19  C12  C13  109.76  3.000
 W9P  C11  C12  C13  115.26  3.000
 W9P  N2   C14  C19  126.48  3.000
 W9P  C19  C14  C15  115.64  3.000
 W9P  N2   C14  C15  117.85  3.000
 W9P  H21  C16  C17  120.66  3.000
 W9P  H21  C16  C15  119.33  3.000
 W9P  C17  C16  C15  120.01  3.000
 W9P  H22  C18  C19  119.87  3.000
 W9P  H22  C18  C17  120.39  3.000
 W9P  C19  C18  C17  119.70  3.000
 W9P  C18  C19  C14  122.02  3.000
 W9P  C18  C19  N3   115.46  3.000
 W9P  C14  C19  N3   122.34  3.000
 W9P  H23  C2   O1   110.69  3.000
 W9P  H23  C2   C3   107.06  3.000
 W9P  O1   C2   C3   111.09  3.000
 W9P  H23  C2   C1   107.50  3.000
 W9P  C3   C2   C1   111.44  3.000
 W9P  O1   C2   C1   109.00  3.000
 W9P  H24  C3   O2   110.00  3.000
 W9P  H24  C3   C2   108.95  3.000
 W9P  O2   C3   C2   106.62  3.000
 W9P  H24  C3   C4   109.28  3.000
 W9P  O2   C3   C4   110.98  3.000
 W9P  C2   C3   C4   110.97  3.000
 W9P  H26  C9   H25  105.43  3.000
 W9P  H26  C9   C10  111.43  3.000
 W9P  H25  C9   C10  109.38  3.000
 W9P  H26  C9   C8   108.49  3.000
 W9P  H25  C9   C8   110.10  3.000
 W9P  C10  C9   C8   111.81  3.000
 W9P  H27  N2   C14  112.36  3.000
 W9P  H27  N2   C13  113.95  3.000
 W9P  C14  N2   C13  126.83  3.000
 W9P  N5   N4   C20  107.97  3.000
 W9P  N5   N4   C17  122.52  3.000
 W9P  C20  N4   C17  129.51  3.000
 W9P  N6   N5   N4   106.72  3.000
 W9P  N7   N6   N5   111.26  3.000
 W9P  N6   N7   C20  105.97  3.000
 W9P  H28  O1   C2   107.79  3.000
 W9P  H29  O2   C3   108.36  3.000
 W9P  H30  O3   C4   108.70  3.000
 W9P  H31  O4   C7   108.26  3.000
 W9P  H32  O5   C1   105.99  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
 W9P  CONST_01  N4   C17  C16  C15   180.00   0.0  0
 W9P  CONST_02  C18  C17  C16  C15     0.00   0.0  0
 W9P  CONST_03  C18  C19  C14  C15     0.00   0.0  0
 W9P  CONST_04  C14  C15  C16  C17     0.00   0.0  0
 W9P  CONST_05  N7   C20  N4   C17   180.00   0.0  0
 W9P  CONST_06  N6   N5   N4   C17   180.00   0.0  0
 W9P  CONST_07  C14  C19  C18  C17     0.00   0.0  0
 W9P  CONST_08  N5   N6   N7   C20     0.00   0.0  0
 W9P  CONST_11  N6   N5   N4   C20     0.00   0.0  0
 W9P  CONST_12  C19  C14  C15  C16     0.00   0.0  0
 W9P  CONST_14  C19  C18  C17  C16     0.00   0.0  0
 W9P  CONST_16  N4   C17  C18  C19   180.00   0.0  0
 W9P  CONST_17  N6   N7   C20  N4      0.00   0.0  0
 W9P  CONST_18  N7   N6   N5   N4      0.00   0.0  0
 W9P  CONST_19  N7   C20  N4   N5      0.00   0.0  0
 W9P  CONST_20  C15  C14  C19  N3    180.00   0.0  0
 W9P  CONST_21  C17  C18  C19  N3    180.00   0.0  0
 W9P  CONST_22  N2   C14  C15  C16   180.00   0.0  0
 W9P  CONST_23  N2   C14  C19  C18   180.00   0.0  0
 W9P  CONST_24  H15  C15  C16  C17   180.00   0.0  0
 W9P  CONST_25  H16  C20  N4   C17     0.00   0.0  0
 W9P  CONST_26  H21  C16  C15  C14   180.00   0.0  0
 W9P  CONST_27  H22  C18  C19  C14   180.00   0.0  0
 W9P  CONST_28  H22  C18  C17  C16   180.00   0.0  0
 W9P  CONST_29  H21  C16  C17  C18   180.00   0.0  0
 W9P  CONST_30  H15  C15  C14  C19   180.00   0.0  0
 W9P  CONST_31  H21  C16  C17  N4      0.00   0.0  0
 W9P  CONST_32  H22  C18  C17  N4      0.00   0.0  0
 W9P  CONST_33  H16  C20  N4   N5    180.00   0.0  0
 W9P  CONST_34  H16  C20  N7   N6    180.00   0.0  0
 W9P  CONST_41  H27  N2   C14  C15     0.00   0.0  0
 W9P  CONST_42  H27  N2   C14  C19   180.00   0.0  0
 W9P  Var_01    C9   C8   N1   C5   -178.68  30.0  2
 W9P  Var_02    C14  N2   C13  C12  -144.30  30.0  3
 W9P  Var_03    H9   C8   N1   C5    -58.99  30.0  2
 W9P  Var_04    H10  C8   N1   C5     57.88  30.0  2
 W9P  Var_05    H13  C13  N2   C14    93.68  30.0  1
 W9P  Var_06    H14  C13  N2   C14   -24.15  30.0  1
 W9P  Var_07    C10  C9   C8   N1    178.75  30.0  3
 W9P  Var_08    C11  C10  C9   C8   -169.22  30.0  3
 W9P  Var_09    C13  C12  C11  C10    59.80  30.0  1
 W9P  Var_10    N2   C13  C12  C11   -82.69  30.0  3
 W9P  Var_11    C9   C10  C11  C12    65.37  30.0  3
 W9P  Var_12    H25  C9   C8   N1    -59.44  30.0  3
 W9P  Var_13    H26  C9   C8   N1     55.47  30.0  3
 W9P  Var_14    H11  C10  C9   C8    -45.24  30.0  3
 W9P  Var_15    H12  C10  C9   C8     69.45  30.0  3
 W9P  Var_16    H9   C8   C9   C10    58.92  30.0  1
 W9P  Var_17    H10  C8   C9   C10   -57.02  30.0  1
 W9P  Var_18    H19  C12  C11  C10   -66.23  30.0  1
 W9P  Var_19    H20  C12  C11  C10   178.75  30.0  1
 W9P  Var_20    H17  C11  C12  C13  -176.80  30.0  3
 W9P  Var_21    H18  C11  C12  C13   -62.48  30.0  3
 W9P  Var_22    H13  C13  C12  C11    40.66  30.0  3
 W9P  Var_23    H14  C13  C12  C11   157.14  30.0  3
 W9P  Var_24    H25  C9   C10  C11    68.56  30.0  1
 W9P  Var_25    H26  C9   C10  C11   -47.62  30.0  1
 W9P  Var_26    H27  N2   C13  C12     4.22  30.0  3
 W9P  Var_27    H11  C10  C11  C12   -58.74  30.0  3
 W9P  Var_28    H12  C10  C11  C12  -173.24  30.0  3
 W9P  Var_29    H1   N1   C8   C9     59.93  30.0  3
 W9P  Var_30    H17  C11  C10  C9    -57.55  30.0  1
 W9P  Var_31    H18  C11  C10  C9   -172.59  30.0  1
 W9P  Var_32    H19  C12  C13  N2     44.25  30.0  1
 W9P  Var_33    H20  C12  C13  N2    157.94  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
 W9P  chir_01  C4  C3  C5  O3  positiv
 W9P  chir_02  C5  N1  C6  C4  negativ
 W9P  chir_03  C1  C7  C2  C6  positiv
 W9P  chir_04  C2  O1  C1  C3  positiv
 W9P  chir_05  C3  O2  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
 W9P  plan-1  C17  0.020
 W9P  plan-1  C20  0.020
 W9P  plan-1  N4   0.020
 W9P  plan-1  N5   0.020
 W9P  plan-1  N6   0.020
 W9P  plan-1  N7   0.020
 W9P  plan-1  H16  0.020
 W9P  plan-2  N3   0.020
 W9P  plan-2  C15  0.020
 W9P  plan-2  C17  0.020
 W9P  plan-2  C14  0.020
 W9P  plan-2  C16  0.020
 W9P  plan-2  C18  0.020
 W9P  plan-2  C19  0.020
 W9P  plan-2  N2   0.020
 W9P  plan-2  N4   0.020
 W9P  plan-2  H21  0.020
 W9P  plan-2  H22  0.020
 W9P  plan-2  H15  0.020
 W9P  plan-3  N3   0.020
 W9P  plan-3  C19  0.020
 W9P  plan-3  O6   0.020
 W9P  plan-3  O7   0.020
 W9P  plan-4  C13  0.020
 W9P  plan-4  C14  0.020
 W9P  plan-4  N2   0.020
 W9P  plan-4  H27  0.020

