# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Fri Mar 25 20:42:36 2022
#   Inital geometry file: a 182 line input string
#   Ligand name: N~1~-(5-{[3-(4-amino-2-methylphenyl)-1-methyl-1H-indazole-5-carbonyl]amino}-2-methylphenyl)-N~4~-methylbenzene-1,4-dicarboxamide
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CNC(=O)c1ccc(cc1)C(=O)Nc2cc(NC(=O)c3ccc4n(C)nc(c5ccc(N)cc5C)c4c3)ccc2C
#
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
 XWP  XWP  N~1~-(5-{[3-(4-amino-2-methylphenyl)-1-methyl-1H-indazole-5-carbonyl]amino}-2-methylphenyl)-N~4~-methylbenzene-1,4-dicarboxamide  ligand  71  41  .  2022-03-29  2022-03-29
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_XWP
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
 XWP  C1   C  CH3   0  -0.514  -31.9185  14.6464   -4.3343
 XWP  N2   N  NH1   0  -0.756  -31.6721   5.9215   -4.5263
 XWP  C3   C  CR6   0  -0.027  -31.7656  10.9184   -3.7651
 XWP  C4   C  CR16  0  -0.255  -30.7552   9.9830   -3.5637
 XWP  C5   C  CR16  0  -0.276  -31.0167   8.6284   -3.6873
 XWP  C6   C  CR6   0  -0.042  -32.3044   8.1859   -3.9814
 XWP  C11  C  CR16  0  -0.372  -31.8704   4.0483   -6.0187
 XWP  C12  C  CR6   0   0.351  -32.0520   2.6934   -6.2788
 XWP  C18  C  CR6   0  -0.054  -32.5968   1.1377   -9.6622
 XWP  C19  C  CR16  0  -0.275  -32.8270  -0.1446  -10.2180
 XWP  C21  C  CR56  0   0.457  -32.4733   0.7182  -12.3894
 XWP  C22  C  CR5   0   0.197  -32.0149   2.8214  -13.0127
 XWP  C24  C  CR16  0  -0.391  -32.3250   2.2142  -10.4878
 XWP  C25  C  CR6   0   0.012  -31.7492   4.2628  -13.0358
 XWP  C29  C  CR16  0  -0.373  -30.5257   6.2138  -13.7408
 XWP  C30  C  CR6   0   0.093  -30.7119   4.8389  -13.7890
 XWP  C2   C  C     0   0.513  -31.4372  12.3711   -3.6080
 XWP  O1   O  O     0  -0.479  -30.5842  12.7433   -2.8139
 XWP  C10  C  CR6   0   0.298  -31.8702   4.5345   -4.7193
 XWP  C13  C  CR16  0  -0.283  -32.2432   1.8260   -5.2062
 XWP  C14  C  CR16  0  -0.305  -32.2409   2.3294   -3.9149
 XWP  C15  C  CR6   0   0.088  -32.0495   3.6783   -3.6301
 XWP  C16  C  CH3   0  -0.737  -32.0148   4.1618   -2.2130
 XWP  C17  C  C     0   0.512  -32.7167   1.2648   -8.1807
 XWP  C20  C  CR16  0  -0.301  -32.7575  -0.3798  -11.5682
 XWP  C23  C  CR56  0  -0.097  -32.2727   2.0064  -11.8667
 XWP  C26  C  CR16  0  -0.305  -32.5486   5.1024  -12.2579
 XWP  C27  C  CR16  0  -0.332  -32.3577   6.4700  -12.2154
 XWP  C28  C  CR6   0   0.322  -31.3331   7.0555  -12.9661
 XWP  C31  C  CH3   0  -0.738  -29.7803   4.0142  -14.6310
 XWP  C7   C  CR16  0  -0.252  -33.3233   9.1195   -4.1446
 XWP  C8   C  CR16  0  -0.274  -33.0539  10.4740   -4.0543
 XWP  C9   C  C     0   0.520  -32.6574   6.7379   -4.0801
 XWP  N1   N  NH1   0  -0.630  -32.1279  13.2183   -4.3834
 XWP  N4   N  NR5   0  -0.386  -32.3293   0.8225  -13.7257
 XWP  N5   N  N     0  -0.263  -32.0551   2.0800  -14.0960
 XWP  N6   N  NH2   0  -0.859  -31.1507   8.4180  -12.9828
 XWP  O2   O  O     0  -0.450  -33.7679   6.3362   -3.7819
 XWP  O3   O  O     0  -0.458  -33.4038   0.4923   -7.5342
 XWP  H2   H  HCH3  0   0.251  -32.6208  15.1199   -5.0141
 XWP  H1   H  HCH3  0   0.242  -32.0935  15.0378   -3.3326
 XWP  H3   H  HCH3  0   0.239  -30.9070  14.9207   -4.6375
 XWP  H9   H  HNH1  0   0.413  -30.8700   6.3386   -4.9747
 XWP  H5   H  HCR6  0   0.266  -29.7558  10.3125   -3.3128
 XWP  H6   H  HCR6  0   0.269  -30.2120   7.9232   -3.5207
 XWP  H10  H  HCR6  0   0.273  -31.7399   4.7425   -6.8413
 XWP  H17  H  HCR6  0   0.263  -33.0520  -0.9677   -9.5535
 XWP  H19  H  HCR6  0   0.262  -32.1785   3.2138  -10.0968
 XWP  H22  H  HCR6  0   0.248  -29.7173   6.6520  -14.3167
 XWP  H11  H  HCR6  0   0.268  -32.3698   0.7664   -5.3604
 XWP  H12  H  HCR6  0   0.253  -32.3723   1.6372   -3.0918
 XWP  H13  H  HCH3  0   0.250  -32.9691   4.5989   -1.9159
 XWP  H14  H  HCH3  0   0.249  -31.8034   3.3391   -1.5315
 XWP  H15  H  HCH3  0   0.241  -31.2509   4.9254   -2.0657
 XWP  H18  H  HCR6  0   0.277  -32.9163  -1.3713  -11.9710
 XWP  H20  H  HCR6  0   0.251  -33.3588   4.6760  -11.6782
 XWP  H21  H  HCR6  0   0.253  -33.0041   7.0878  -11.6036
 XWP  H24  H  HCH3  0   0.240  -29.4272   3.1325  -14.0961
 XWP  H25  H  HCH3  0   0.245  -30.2677   3.6581  -15.5384
 XWP  H23  H  HCH3  0   0.243  -28.9111   4.5990  -14.9293
 XWP  H29  H  HCH3  0   0.272  -32.3232   0.1989  -15.6881
 XWP  H28  H  HCH3  0   0.256  -31.6253  -0.9679  -14.5531
 XWP  H30  H  HCH3  0   0.257  -33.3826  -0.7424  -14.6290
 XWP  H7   H  HCR6  0   0.267  -34.3324   8.7888   -4.3503
 XWP  H8   H  HCR6  0   0.267  -33.8675  11.1766   -4.1826
 XWP  H4   H  HNH1  0   0.410  -32.7283  12.8565   -5.1051
 XWP  H16  H  HNH1  0   0.421  -31.4555   2.8579   -8.2291
 XWP  H26  H  HNH2  0   0.380  -31.5094   8.9251  -12.1898
 XWP  H27  H  HNH2  0   0.380  -30.2384   8.7417  -13.2615
 XWP  N3   N  NH1   0  -0.758  -32.0067   2.2765   -7.6175
 XWP  C32  C  CH3   0  -0.528  -32.4203  -0.2366  -14.6986

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
 XWP  C31  C30  single    1.502  0.020  1.502
 XWP  C32  N4   single    1.441  0.020  1.441
 XWP  C29  C30  aromatic  1.388  0.020  1.388
 XWP  C29  C28  aromatic  1.400  0.020  1.400
 XWP  N5   N4   aromatic  1.339  0.020  1.339
 XWP  N5   C22  aromatic  1.313  0.020  1.313
 XWP  C30  C25  aromatic  1.405  0.020  1.405
 XWP  N4   C21  aromatic  1.348  0.020  1.348
 XWP  N6   C28  single    1.375  0.020  1.375
 XWP  C28  C27  aromatic  1.399  0.020  1.399
 XWP  C25  C22  single    1.466  0.020  1.466
 XWP  C25  C26  aromatic  1.396  0.020  1.396
 XWP  C22  C23  aromatic  1.430  0.020  1.430
 XWP  C27  C26  aromatic  1.381  0.020  1.381
 XWP  C21  C23  aromatic  1.405  0.020  1.405
 XWP  C21  C20  aromatic  1.400  0.020  1.400
 XWP  C23  C24  aromatic  1.395  0.020  1.395
 XWP  C20  C19  aromatic  1.372  0.020  1.372
 XWP  C24  C18  aromatic  1.384  0.020  1.384
 XWP  C19  C18  aromatic  1.416  0.020  1.416
 XWP  C18  C17  single    1.492  0.020  1.492
 XWP  C17  N3   single    1.358  0.020  1.358
 XWP  C17  O3   double    1.219  0.020  1.219
 XWP  N3   C12  single    1.403  0.020  1.403
 XWP  C12  C11  aromatic  1.392  0.020  1.392
 XWP  C12  C13  aromatic  1.393  0.020  1.393
 XWP  C11  C10  aromatic  1.387  0.020  1.387
 XWP  C13  C14  aromatic  1.386  0.020  1.386
 XWP  C10  N2   single    1.414  0.020  1.414
 XWP  C10  C15  aromatic  1.397  0.020  1.397
 XWP  N2   C9   single    1.355  0.020  1.355
 XWP  C9   O2   double    1.218  0.020  1.218
 XWP  C9   C6   single    1.494  0.020  1.494
 XWP  C14  C15  aromatic  1.392  0.020  1.392
 XWP  C5   C6   aromatic  1.393  0.020  1.393
 XWP  C5   C4   aromatic  1.385  0.020  1.385
 XWP  C6   C7   aromatic  1.392  0.020  1.392
 XWP  C15  C16  single    1.498  0.020  1.498
 XWP  C4   C3   aromatic  1.392  0.020  1.392
 XWP  C7   C8   aromatic  1.384  0.020  1.384
 XWP  C3   C8   aromatic  1.393  0.020  1.393
 XWP  C3   C2   single    1.498  0.020  1.498
 XWP  C2   N1   single    1.340  0.020  1.340
 XWP  C2   O1   double    1.223  0.020  1.223
 XWP  N1   C1   single    1.444  0.020  1.444
 XWP  C1   H2   single    0.970  0.020  1.090
 XWP  C1   H1   single    0.970  0.020  1.090
 XWP  C1   H3   single    0.970  0.020  1.090
 XWP  N2   H9   single    0.860  0.020  1.020
 XWP  C4   H5   single    0.930  0.020  1.080
 XWP  C5   H6   single    0.930  0.020  1.080
 XWP  C11  H10  single    0.930  0.020  1.080
 XWP  C19  H17  single    0.930  0.020  1.080
 XWP  C24  H19  single    0.930  0.020  1.080
 XWP  C29  H22  single    0.930  0.020  1.080
 XWP  C13  H11  single    0.930  0.020  1.080
 XWP  C14  H12  single    0.930  0.020  1.080
 XWP  C16  H13  single    0.970  0.020  1.090
 XWP  C16  H14  single    0.970  0.020  1.090
 XWP  C16  H15  single    0.970  0.020  1.090
 XWP  C20  H18  single    0.930  0.020  1.080
 XWP  C26  H20  single    0.930  0.020  1.080
 XWP  C27  H21  single    0.930  0.020  1.080
 XWP  C31  H24  single    0.970  0.020  1.090
 XWP  C31  H25  single    0.970  0.020  1.090
 XWP  C31  H23  single    0.970  0.020  1.090
 XWP  C32  H29  single    0.970  0.020  1.090
 XWP  C32  H28  single    0.970  0.020  1.090
 XWP  C32  H30  single    0.970  0.020  1.090
 XWP  C7   H7   single    0.930  0.020  1.080
 XWP  C8   H8   single    0.930  0.020  1.080
 XWP  N1   H4   single    0.860  0.020  1.020
 XWP  N3   H16  single    0.860  0.020  1.020
 XWP  N6   H26  single    0.890  0.020  1.040
 XWP  N6   H27  single    0.890  0.020  1.040

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
 XWP  H3   C1   H1   108.31  3.000
 XWP  H3   C1   H2   108.42  3.000
 XWP  H1   C1   H2   108.36  3.000
 XWP  H3   C1   N1   111.93  3.000
 XWP  H1   C1   N1   111.29  3.000
 XWP  H2   C1   N1   108.42  3.000
 XWP  H9   N2   C9   118.37  3.000
 XWP  H9   N2   C10  117.13  3.000
 XWP  C9   N2   C10  122.27  3.000
 XWP  C8   C3   C2   122.28  3.000
 XWP  C2   C3   C4   118.52  3.000
 XWP  C8   C3   C4   119.15  3.000
 XWP  H5   C4   C5   119.53  3.000
 XWP  H5   C4   C3   119.98  3.000
 XWP  C5   C4   C3   120.49  3.000
 XWP  H6   C5   C6   120.83  3.000
 XWP  H6   C5   C4   118.87  3.000
 XWP  C6   C5   C4   120.27  3.000
 XWP  C9   C6   C7   118.01  3.000
 XWP  C7   C6   C5   119.24  3.000
 XWP  C9   C6   C5   122.71  3.000
 XWP  H10  C11  C10  119.09  3.000
 XWP  H10  C11  C12  119.82  3.000
 XWP  C10  C11  C12  121.09  3.000
 XWP  N3   C12  C13  123.67  3.000
 XWP  C13  C12  C11  118.71  3.000
 XWP  N3   C12  C11  117.62  3.000
 XWP  C17  C18  C24  122.82  3.000
 XWP  C17  C18  C19  116.99  3.000
 XWP  C24  C18  C19  120.15  3.000
 XWP  H17  C19  C20  118.99  3.000
 XWP  H17  C19  C18  118.80  3.000
 XWP  C20  C19  C18  122.21  3.000
 XWP  N4   C21  C23  106.42  3.000
 XWP  C23  C21  C20  122.00  3.000
 XWP  N4   C21  C20  131.58  3.000
 XWP  N5   C22  C23  109.50  3.000
 XWP  C23  C22  C25  127.29  3.000
 XWP  N5   C22  C25  123.21  3.000
 XWP  H19  C24  C23  119.28  3.000
 XWP  H19  C24  C18  121.95  3.000
 XWP  C23  C24  C18  118.75  3.000
 XWP  C26  C25  C30  118.34  3.000
 XWP  C26  C25  C22  118.61  3.000
 XWP  C30  C25  C22  123.05  3.000
 XWP  H22  C29  C28  118.72  3.000
 XWP  H22  C29  C30  118.78  3.000
 XWP  C28  C29  C30  122.49  3.000
 XWP  C31  C30  C29  118.68  3.000
 XWP  C29  C30  C25  119.10  3.000
 XWP  C31  C30  C25  122.21  3.000
 XWP  N1   C2   O1   122.86  3.000
 XWP  O1   C2   C3   121.07  3.000
 XWP  N1   C2   C3   116.07  3.000
 XWP  C15  C10  C11  121.02  3.000
 XWP  C15  C10  N2   120.84  3.000
 XWP  C11  C10  N2   118.13  3.000
 XWP  H11  C13  C14  119.37  3.000
 XWP  H11  C13  C12  121.20  3.000
 XWP  C14  C13  C12  119.42  3.000
 XWP  H12  C14  C15  118.71  3.000
 XWP  H12  C14  C13  118.39  3.000
 XWP  C15  C14  C13  122.88  3.000
 XWP  C16  C15  C14  120.64  3.000
 XWP  C16  C15  C10  122.47  3.000
 XWP  C14  C15  C10  116.88  3.000
 XWP  H15  C16  H14  107.97  3.000
 XWP  H15  C16  H13  107.19  3.000
 XWP  H14  C16  H13  107.58  3.000
 XWP  H15  C16  C15  111.73  3.000
 XWP  H14  C16  C15  110.66  3.000
 XWP  H13  C16  C15  111.52  3.000
 XWP  O3   C17  N3   123.13  3.000
 XWP  O3   C17  C18  121.19  3.000
 XWP  N3   C17  C18  115.68  3.000
 XWP  H18  C20  C21  122.01  3.000
 XWP  H18  C20  C19  121.06  3.000
 XWP  C21  C20  C19  116.93  3.000
 XWP  C24  C23  C22  135.55  3.000
 XWP  C24  C23  C21  119.93  3.000
 XWP  C22  C23  C21  104.49  3.000
 XWP  H20  C26  C27  118.45  3.000
 XWP  H20  C26  C25  119.31  3.000
 XWP  C27  C26  C25  122.23  3.000
 XWP  H21  C27  C28  120.09  3.000
 XWP  H21  C27  C26  119.97  3.000
 XWP  C28  C27  C26  119.94  3.000
 XWP  N6   C28  C27  121.24  3.000
 XWP  C27  C28  C29  117.89  3.000
 XWP  N6   C28  C29  120.84  3.000
 XWP  H23  C31  H25  107.72  3.000
 XWP  H23  C31  H24  108.07  3.000
 XWP  H25  C31  H24  106.80  3.000
 XWP  H23  C31  C30  110.71  3.000
 XWP  H25  C31  C30  111.64  3.000
 XWP  H24  C31  C30  111.71  3.000
 XWP  H7   C7   C8   119.56  3.000
 XWP  H7   C7   C6   120.02  3.000
 XWP  C8   C7   C6   120.42  3.000
 XWP  H8   C8   C7   118.75  3.000
 XWP  H8   C8   C3   120.84  3.000
 XWP  C7   C8   C3   120.38  3.000
 XWP  O2   C9   C6   121.27  3.000
 XWP  C6   C9   N2   115.72  3.000
 XWP  O2   C9   N2   123.01  3.000
 XWP  H4   N1   C2   119.69  3.000
 XWP  H4   N1   C1   117.81  3.000
 XWP  C2   N1   C1   122.05  3.000
 XWP  N5   N4   C32  121.09  3.000
 XWP  N5   N4   C21  111.63  3.000
 XWP  C32  N4   C21  127.27  3.000
 XWP  N4   N5   C22  107.96  3.000
 XWP  H27  N6   H26  112.24  3.000
 XWP  H27  N6   C28  116.23  3.000
 XWP  H26  N6   C28  116.25  3.000
 XWP  H16  N3   C17  117.64  3.000
 XWP  H16  N3   C12  115.17  3.000
 XWP  C17  N3   C12  126.88  3.000
 XWP  H30  C32  H28  108.92  3.000
 XWP  H30  C32  H29  108.88  3.000
 XWP  H28  C32  H29  109.01  3.000
 XWP  H30  C32  N4   110.72  3.000
 XWP  H28  C32  N4   110.92  3.000
 XWP  H29  C32  N4   108.36  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
 XWP  CONST_01  C6   C5   C4   C3      0.00   0.0  0
 XWP  CONST_02  C6   C7   C8   C3      0.00   0.0  0
 XWP  CONST_03  C7   C6   C5   C4      0.00   0.0  0
 XWP  CONST_04  C7   C8   C3   C4      0.00   0.0  0
 XWP  CONST_05  C8   C7   C6   C5      0.00   0.0  0
 XWP  CONST_06  C8   C3   C4   C5      0.00   0.0  0
 XWP  CONST_07  C14  C13  C12  C11     0.00   0.0  0
 XWP  CONST_08  C14  C15  C10  C11     0.00   0.0  0
 XWP  CONST_09  C15  C10  C11  C12     0.00   0.0  0
 XWP  CONST_10  C15  C14  C13  C12     0.00   0.0  0
 XWP  CONST_11  C22  C23  C24  C18   180.00   0.0  0
 XWP  CONST_12  C21  C23  C24  C18     0.00   0.0  0
 XWP  CONST_13  C21  C20  C19  C18     0.00   0.0  0
 XWP  CONST_14  N4   C21  C20  C19   180.00   0.0  0
 XWP  CONST_15  C23  C21  C20  C19     0.00   0.0  0
 XWP  CONST_16  C23  C24  C18  C19     0.00   0.0  0
 XWP  CONST_17  C22  N5   N4   C21     0.00   0.0  0
 XWP  CONST_18  N5   C22  C23  C21     0.00   0.0  0
 XWP  CONST_19  C25  C22  C23  C21   180.00   0.0  0
 XWP  CONST_20  C29  C30  C25  C22   180.00   0.0  0
 XWP  CONST_21  C27  C26  C25  C22   180.00   0.0  0
 XWP  CONST_22  N4   C21  C23  C22     0.00   0.0  0
 XWP  CONST_23  C20  C21  C23  C22   180.00   0.0  0
 XWP  CONST_24  N5   C22  C23  C24   180.00   0.0  0
 XWP  CONST_25  C25  C22  C23  C24     0.00   0.0  0
 XWP  CONST_26  N4   C21  C23  C24   180.00   0.0  0
 XWP  CONST_27  C20  C21  C23  C24     0.00   0.0  0
 XWP  CONST_28  C20  C19  C18  C24     0.00   0.0  0
 XWP  CONST_29  C28  C29  C30  C25     0.00   0.0  0
 XWP  CONST_30  N4   N5   C22  C25   180.00   0.0  0
 XWP  CONST_31  C28  C27  C26  C25     0.00   0.0  0
 XWP  CONST_32  C26  C25  C30  C29     0.00   0.0  0
 XWP  CONST_33  C26  C27  C28  C29     0.00   0.0  0
 XWP  CONST_34  C27  C28  C29  C30     0.00   0.0  0
 XWP  CONST_37  C27  C26  C25  C30     0.00   0.0  0
 XWP  CONST_38  C13  C12  C11  C10     0.00   0.0  0
 XWP  CONST_39  C13  C14  C15  C10     0.00   0.0  0
 XWP  CONST_40  N5   N4   C21  C20   180.00   0.0  0
 XWP  CONST_41  N4   N5   C22  C23     0.00   0.0  0
 XWP  CONST_43  N5   N4   C21  C23     0.00   0.0  0
 XWP  CONST_45  C12  C11  C10  N2    180.00   0.0  0
 XWP  CONST_46  C14  C15  C10  N2    180.00   0.0  0
 XWP  CONST_47  C9   C6   C5   C4    180.00   0.0  0
 XWP  CONST_48  C2   C3   C4   C5    180.00   0.0  0
 XWP  CONST_49  C16  C15  C10  C11   180.00   0.0  0
 XWP  CONST_50  C32  N4   N5   C22   180.00   0.0  0
 XWP  CONST_51  C31  C30  C25  C22     0.00   0.0  0
 XWP  CONST_52  N6   C28  C29  C30   180.00   0.0  0
 XWP  CONST_53  C7   C8   C3   C2    180.00   0.0  0
 XWP  CONST_54  N3   C12  C11  C10   180.00   0.0  0
 XWP  CONST_55  C16  C15  C14  C13   180.00   0.0  0
 XWP  CONST_56  N3   C12  C13  C14   180.00   0.0  0
 XWP  CONST_57  C23  C24  C18  C17   180.00   0.0  0
 XWP  CONST_58  C20  C19  C18  C17   180.00   0.0  0
 XWP  CONST_59  C32  N4   C21  C20     0.00   0.0  0
 XWP  CONST_60  C32  N4   C21  C23   180.00   0.0  0
 XWP  CONST_61  C31  C30  C25  C26   180.00   0.0  0
 XWP  CONST_62  N6   C28  C27  C26   180.00   0.0  0
 XWP  CONST_63  C31  C30  C29  C28   180.00   0.0  0
 XWP  CONST_64  C9   C6   C7   C8    180.00   0.0  0
 XWP  CONST_65  H6   C5   C4   C3    180.00   0.0  0
 XWP  CONST_66  H7   C7   C8   C3    180.00   0.0  0
 XWP  CONST_67  H8   C8   C3   C4    180.00   0.0  0
 XWP  CONST_68  H5   C4   C5   C6    180.00   0.0  0
 XWP  CONST_69  H11  C13  C12  C11   180.00   0.0  0
 XWP  CONST_70  H12  C14  C13  C12   180.00   0.0  0
 XWP  CONST_71  H18  C20  C19  C18   180.00   0.0  0
 XWP  CONST_72  H19  C24  C18  C19   180.00   0.0  0
 XWP  CONST_73  H17  C19  C20  C21   180.00   0.0  0
 XWP  CONST_74  H20  C26  C25  C22     0.00   0.0  0
 XWP  CONST_75  H22  C29  C30  C25   180.00   0.0  0
 XWP  CONST_76  H21  C27  C26  C25   180.00   0.0  0
 XWP  CONST_77  H10  C11  C12  C13   180.00   0.0  0
 XWP  CONST_78  C10  N2   C9   C6    180.00   0.0  0
 XWP  CONST_79  C18  C17  N3   C12   180.00   0.0  0
 XWP  CONST_88  C3   C2   N1   C1    180.00   0.0  0
 XWP  CONST_89  O3   C17  N3   C12     0.00   0.0  0
 XWP  CONST_90  O2   C9   N2   C10     0.00   0.0  0
 XWP  CONST_91  H4   N1   C2   C3      0.00   0.0  0
 XWP  CONST_92  O1   C2   N1   C1      0.00   0.0  0
 XWP  Var_01    C5   C6   C9   N2    -31.59  30.0  2
 XWP  Var_02    N1   C2   C3   C4    148.52  30.0  2
 XWP  Var_03    N3   C17  C18  C19   154.58  30.0  2
 XWP  Var_04    H29  C32  N4   C21   176.10  30.0  2
 XWP  Var_05    H24  C31  C30  C25   -45.33  30.0  2
 XWP  Var_06    H13  C16  C15  C10    81.35  30.0  2
 XWP  Var_07    H2   C1   N1   C2   -177.40  30.0  3

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
 XWP  plan-1  C3   0.020
 XWP  plan-1  C4   0.020
 XWP  plan-1  C5   0.020
 XWP  plan-1  C6   0.020
 XWP  plan-1  C2   0.020
 XWP  plan-1  C7   0.020
 XWP  plan-1  C8   0.020
 XWP  plan-1  C9   0.020
 XWP  plan-1  H5   0.020
 XWP  plan-1  H6   0.020
 XWP  plan-1  H7   0.020
 XWP  plan-1  H8   0.020
 XWP  plan-2  N2   0.020
 XWP  plan-2  C11  0.020
 XWP  plan-2  C12  0.020
 XWP  plan-2  C10  0.020
 XWP  plan-2  C13  0.020
 XWP  plan-2  C14  0.020
 XWP  plan-2  C15  0.020
 XWP  plan-2  C16  0.020
 XWP  plan-2  H10  0.020
 XWP  plan-2  H11  0.020
 XWP  plan-2  H12  0.020
 XWP  plan-2  N3   0.020
 XWP  plan-3  C22  0.020
 XWP  plan-3  C25  0.020
 XWP  plan-3  C29  0.020
 XWP  plan-3  C30  0.020
 XWP  plan-3  C26  0.020
 XWP  plan-3  C27  0.020
 XWP  plan-3  C28  0.020
 XWP  plan-3  C31  0.020
 XWP  plan-3  N6   0.020
 XWP  plan-3  H22  0.020
 XWP  plan-3  H20  0.020
 XWP  plan-3  H21  0.020
 XWP  plan-4  C18  0.020
 XWP  plan-4  C19  0.020
 XWP  plan-4  C21  0.020
 XWP  plan-4  C22  0.020
 XWP  plan-4  C24  0.020
 XWP  plan-4  C25  0.020
 XWP  plan-4  C17  0.020
 XWP  plan-4  C20  0.020
 XWP  plan-4  C23  0.020
 XWP  plan-4  N4   0.020
 XWP  plan-4  N5   0.020
 XWP  plan-4  H17  0.020
 XWP  plan-4  H19  0.020
 XWP  plan-4  H18  0.020
 XWP  plan-4  C32  0.020
 XWP  plan-5  C1   0.020
 XWP  plan-5  C3   0.020
 XWP  plan-5  C2   0.020
 XWP  plan-5  O1   0.020
 XWP  plan-5  N1   0.020
 XWP  plan-5  H4   0.020
 XWP  plan-6  C12  0.020
 XWP  plan-6  C18  0.020
 XWP  plan-6  C17  0.020
 XWP  plan-6  O3   0.020
 XWP  plan-6  H16  0.020
 XWP  plan-6  N3   0.020
 XWP  plan-7  N2   0.020
 XWP  plan-7  C6   0.020
 XWP  plan-7  C10  0.020
 XWP  plan-7  C9   0.020
 XWP  plan-7  O2   0.020
 XWP  plan-7  H9   0.020
 XWP  plan-8  C28  0.020
 XWP  plan-8  N6   0.020
 XWP  plan-8  H26  0.020
 XWP  plan-8  H27  0.020

