# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Sun Apr  5 14:25:15 2020
#   Inital geometry file: a 173 line input string
#   Ligand name: 2-[1-({2-[2-(dimethylamino)-1H-benzimidazol-1-yl]-9-methyl-6-(morpholin-4-yl)-9H-purin-8-yl}methyl)piperidin-4-yl]propan-2-ol
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CN(C)c1nc2ccccc2n1c3nc(N4CCOCC4)c5nc(CN6CCC(CC6)C(C)(C)O)n(C)c5n3
#
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
 0WR  0WR  2-[1-({2-[2-(dimethylamino)-1H-benzimidazol-1-yl]-9-methyl-6-(morpholin-4-yl)-9H-purin-8-yl}methyl)piperidin-4-yl]propan-2-ol  ligand  78  39  .  2021-08-03  2021-08-03  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_0WR
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
 0WR  C1   C  CH3   0  -0.667  -7.4617   1.9144  -1.9444
 0WR  N1   N  NT    0  -0.407  -3.8748  -0.3941   1.1783
 0WR  O1   O  O2    0  -0.482   1.3594  -5.0136  -2.0985
 0WR  C2   C  CT    0   0.226  -7.4313   0.5842  -1.1989
 0WR  N2   N  N     0  -0.462  -0.9075  -1.3416   1.0399
 0WR  O2   O  OH1   0  -0.683  -8.6866   0.5053  -0.5286
 0WR  C3   C  CH3   0  -0.694  -7.3119  -0.5616  -2.2029
 0WR  N3   N  NR5   0  -0.528  -0.6558   0.7554   1.7353
 0WR  C4   C  CH1   0  -0.236  -6.2942   0.5781  -0.1524
 0WR  N4   N  N     0  -0.454   1.5897   1.1766   0.9849
 0WR  C5   C  CH2   0  -0.457  -6.2828  -0.6636   0.7399
 0WR  N5   N  N     0  -0.516   2.5127  -0.6752  -0.1767
 0WR  C6   C  CH2   0  -0.277  -5.1829  -0.5754   1.7846
 0WR  N6   N  NT    0  -0.497   1.5084  -2.7183  -0.4655
 0WR  C7   C  CH2   0  -0.291  -3.8428   0.7993   0.3502
 0WR  C8   C  CH2   0  -0.442  -4.8964   0.7478  -0.7438
 0WR  C10  C  CR5   0   0.440  -1.4739  -0.3404   1.6537
 0WR  C11  C  CR56  0  -0.007   0.3416  -0.8979   0.6924
 0WR  C12  C  CR56  0   0.499   0.5088   0.4138   1.1248
 0WR  C14  C  CR6   0   0.524   2.5256   0.5550   0.3050
 0WR  C15  C  CR6   0   0.537   1.4484  -1.4676   0.0136
 0WR  C16  C  CH2   0  -0.342   0.5051  -3.7405  -0.2189
 0WR  C17  C  CH2   0  -0.182   0.1963  -4.4786  -1.5096
 0WR  C18  C  CH2   0  -0.184   2.2941  -3.9954  -2.3767
 0WR  C19  C  CH2   0  -0.331   2.6960  -3.2388  -1.1232
 0WR  N7   N  NR5   0  -0.666   3.7204   1.2647   0.0784
 0WR  C20  C  CR56  0   0.303   4.9843   0.7734   0.4046
 0WR  C21  C  CR16  0  -0.301   5.4566  -0.4987   0.6771
 0WR  C22  C  CR16  0  -0.286   6.8031  -0.6153   1.0076
 0WR  C23  C  CR16  0  -0.268   7.6378   0.5020   1.0548
 0WR  C24  C  CR16  0  -0.350   7.1521   1.7739   0.7818
 0WR  C25  C  CR56  0   0.171   5.8073   1.9081   0.4547
 0WR  N8   N  N     0  -0.527   5.0951   3.0383   0.1331
 0WR  C26  C  CR5   0   0.705   3.8694   2.6352  -0.0825
 0WR  N9   N  NT    0  -0.483   2.8595   3.4484  -0.4456
 0WR  C27  C  CH3   0  -0.529   3.0897   4.8745  -0.3726
 0WR  C28  C  CH3   0  -0.542   1.8026   3.0310  -1.3454
 0WR  H1   H  HCH3  0   0.228  -6.5811   2.0366  -2.5739
 0WR  H2   H  HCH3  0   0.234  -8.3369   1.9667  -2.5948
 0WR  H3   H  HCH3  0   0.229  -7.4993   2.7587  -1.2526
 0WR  H5   H  HOH1  0   0.442  -8.7748  -0.3706  -0.1400
 0WR  H6   H  HCH3  0   0.229  -6.3910  -0.4966  -2.7827
 0WR  H7   H  HCH3  0   0.232  -7.3222  -1.5386  -1.7148
 0WR  H8   H  HCH3  0   0.237  -8.1459  -0.5320  -2.9058
 0WR  H9   H  HCH1  0   0.214  -6.4753   1.4440   0.5000
 0WR  H10  H  HCH2  0   0.228  -7.2313  -0.7843   1.2692
 0WR  H11  H  HCH2  0   0.226  -6.1313  -1.5639   0.1369
 0WR  H12  H  HCH2  0   0.241  -5.1657  -1.4937   2.3773
 0WR  H13  H  HCH2  0   0.191  -5.4125   0.2471   2.4861
 0WR  H14  H  HCH2  0   0.192  -3.9941   1.7107   0.9579
 0WR  H15  H  HCH2  0   0.245  -2.8554   0.8883  -0.1106
 0WR  H16  H  HCH2  0   0.223  -4.6684  -0.0806  -1.4213
 0WR  H17  H  HCH2  0   0.241  -4.8256   1.6657  -1.3309
 0WR  H20  H  HCH3  0   0.265  -1.7953   2.5128   1.8309
 0WR  H21  H  HCH3  0   0.269  -1.1683   1.9411   3.3891
 0WR  H22  H  HCH3  0   0.279  -0.0775   2.6796   2.2115
 0WR  H23  H  HCH2  0   0.244   0.8900  -4.4449   0.5275
 0WR  H24  H  HCH2  0   0.292  -0.4060  -3.3007   0.1757
 0WR  H25  H  HCH2  0   0.209  -0.3105  -3.7963  -2.2063
 0WR  H26  H  HCH2  0   0.246  -0.4791  -5.3088  -1.2996
 0WR  H27  H  HCH2  0   0.246   3.1738  -4.4661  -2.8172
 0WR  H28  H  HCH2  0   0.210   1.8844  -3.2866  -3.1099
 0WR  H29  H  HCH2  0   0.281   3.3631  -2.4229  -1.3853
 0WR  H30  H  HCH2  0   0.244   3.2299  -3.9032  -0.4339
 0WR  H31  H  HCR6  0   0.271   4.8151  -1.3665   0.6308
 0WR  H32  H  HCR6  0   0.249   7.2083  -1.5944   1.2267
 0WR  H33  H  HCR6  0   0.248   8.6822   0.3740   1.3091
 0WR  H34  H  HCR6  0   0.248   7.7992   2.6408   0.8228
 0WR  H35  H  HCH3  0   0.229   3.6371   5.2552  -1.2402
 0WR  H36  H  HCH3  0   0.246   2.1265   5.3811  -0.3278
 0WR  H37  H  HCH3  0   0.250   3.6473   5.1278   0.5255
 0WR  H38  H  HCH3  0   0.252   1.9782   2.0326  -1.7390
 0WR  H39  H  HCH3  0   0.245   0.8276   3.0456  -0.8579
 0WR  H40  H  HCH3  0   0.254   1.7722   3.7079  -2.2014
 0WR  C9   C  CH2   0  -0.375  -2.8585  -0.3663   2.2127
 0WR  C13  C  CH3   0  -0.552  -0.9492   2.0427   2.3285
 0WR  H18  H  HCH2  0   0.231  -2.9974   0.4800   2.9038
 0WR  H19  H  HCH2  0   0.275  -2.9575  -1.2720   2.8162

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
 0WR  C27  N9   single    1.446  0.020  1.446
 0WR  C28  N9   single    1.449  0.020  1.449
 0WR  C1   C2   single    1.525  0.020  1.525
 0WR  N9   C26  single    1.346  0.020  1.346
 0WR  C8   C7   single    1.520  0.020  1.520
 0WR  C8   C4   single    1.527  0.020  1.527
 0WR  C7   N1   single    1.453  0.020  1.453
 0WR  C2   C4   single    1.545  0.020  1.545
 0WR  C2   C3   single    1.528  0.020  1.528
 0WR  C2   O2   single    1.425  0.020  1.425
 0WR  C26  N8   aromatic  1.308  0.020  1.308
 0WR  C26  N7   aromatic  1.388  0.020  1.388
 0WR  C4   C5   single    1.529  0.020  1.529
 0WR  N8   C25  aromatic  1.374  0.020  1.374
 0WR  C13  N3   single    1.447  0.020  1.447
 0WR  N1   C9   single    1.450  0.020  1.450
 0WR  N1   C6   single    1.453  0.020  1.453
 0WR  N7   C14  single    1.408  0.020  1.408
 0WR  N7   C20  aromatic  1.395  0.020  1.395
 0WR  N4   C14  aromatic  1.313  0.020  1.313
 0WR  N4   C12  aromatic  1.330  0.020  1.330
 0WR  C25  C24  aromatic  1.391  0.020  1.391
 0WR  C25  C20  aromatic  1.403  0.020  1.403
 0WR  N3   C12  aromatic  1.359  0.020  1.359
 0WR  N3   C10  aromatic  1.370  0.020  1.370
 0WR  C14  N5   aromatic  1.321  0.020  1.321
 0WR  C12  C11  aromatic  1.391  0.020  1.391
 0WR  C10  C9   single    1.493  0.020  1.493
 0WR  C10  N2   aromatic  1.304  0.020  1.304
 0WR  C5   C6   single    1.520  0.020  1.520
 0WR  C24  C23  aromatic  1.389  0.020  1.389
 0WR  N5   C15  aromatic  1.340  0.020  1.340
 0WR  C20  C21  aromatic  1.384  0.020  1.384
 0WR  C11  N2   aromatic  1.370  0.020  1.370
 0WR  C11  C15  aromatic  1.418  0.020  1.418
 0WR  C15  N6   single    1.341  0.020  1.341
 0WR  N6   C19  single    1.454  0.020  1.454
 0WR  N6   C16  single    1.453  0.020  1.453
 0WR  C23  C22  aromatic  1.396  0.020  1.396
 0WR  C19  C18  single    1.518  0.020  1.518
 0WR  C21  C22  aromatic  1.391  0.020  1.391
 0WR  C16  C17  single    1.519  0.020  1.519
 0WR  C18  O1   single    1.410  0.020  1.410
 0WR  C17  O1   single    1.409  0.020  1.409
 0WR  C1   H1   single    0.970  0.020  1.090
 0WR  C1   H2   single    0.970  0.020  1.090
 0WR  C1   H3   single    0.970  0.020  1.090
 0WR  O2   H5   single    0.850  0.020  0.980
 0WR  C3   H6   single    0.970  0.020  1.090
 0WR  C3   H7   single    0.970  0.020  1.090
 0WR  C3   H8   single    0.970  0.020  1.090
 0WR  C4   H9   single    0.970  0.020  1.090
 0WR  C5   H10  single    0.970  0.020  1.090
 0WR  C5   H11  single    0.970  0.020  1.090
 0WR  C6   H12  single    0.970  0.020  1.090
 0WR  C6   H13  single    0.970  0.020  1.090
 0WR  C7   H14  single    0.970  0.020  1.090
 0WR  C7   H15  single    0.970  0.020  1.090
 0WR  C8   H16  single    0.970  0.020  1.090
 0WR  C8   H17  single    0.970  0.020  1.090
 0WR  C9   H18  single    0.970  0.020  1.090
 0WR  C9   H19  single    0.970  0.020  1.090
 0WR  C13  H20  single    0.970  0.020  1.090
 0WR  C13  H21  single    0.970  0.020  1.090
 0WR  C13  H22  single    0.970  0.020  1.090
 0WR  C16  H23  single    0.970  0.020  1.090
 0WR  C16  H24  single    0.970  0.020  1.090
 0WR  C17  H25  single    0.970  0.020  1.090
 0WR  C17  H26  single    0.970  0.020  1.090
 0WR  C18  H27  single    0.970  0.020  1.090
 0WR  C18  H28  single    0.970  0.020  1.090
 0WR  C19  H29  single    0.970  0.020  1.090
 0WR  C19  H30  single    0.970  0.020  1.090
 0WR  C21  H31  single    0.930  0.020  1.080
 0WR  C22  H32  single    0.930  0.020  1.080
 0WR  C23  H33  single    0.930  0.020  1.080
 0WR  C24  H34  single    0.930  0.020  1.080
 0WR  C27  H35  single    0.970  0.020  1.090
 0WR  C27  H36  single    0.970  0.020  1.090
 0WR  C27  H37  single    0.970  0.020  1.090
 0WR  C28  H38  single    0.970  0.020  1.090
 0WR  C28  H39  single    0.970  0.020  1.090
 0WR  C28  H40  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
 0WR  H3   C1   H2   108.23  3.000
 0WR  H3   C1   H1   107.89  3.000
 0WR  H2   C1   H1   107.36  3.000
 0WR  H3   C1   C2   111.43  3.000
 0WR  H2   C1   C2   110.42  3.000
 0WR  H1   C1   C2   111.35  3.000
 0WR  C9   N1   C7   112.04  3.000
 0WR  C9   N1   C6   109.61  3.000
 0WR  C7   N1   C6   111.11  3.000
 0WR  C18  O1   C17  110.82  3.000
 0WR  C4   C2   C3   112.61  3.000
 0WR  C3   C2   O2   109.65  3.000
 0WR  C4   C2   O2   109.23  3.000
 0WR  O2   C2   C1   105.10  3.000
 0WR  C3   C2   C1   109.54  3.000
 0WR  C4   C2   C1   110.43  3.000
 0WR  C11  N2   C10  105.47  3.000
 0WR  H5   O2   C2   108.72  3.000
 0WR  H8   C3   H7   107.77  3.000
 0WR  H8   C3   H6   107.55  3.000
 0WR  H7   C3   H6   107.40  3.000
 0WR  H8   C3   C2   110.07  3.000
 0WR  H7   C3   C2   112.11  3.000
 0WR  H6   C3   C2   111.75  3.000
 0WR  C13  N3   C12  125.56  3.000
 0WR  C12  N3   C10  106.50  3.000
 0WR  C13  N3   C10  127.93  3.000
 0WR  H9   C4   C8   107.05  3.000
 0WR  H9   C4   C5   107.14  3.000
 0WR  C8   C4   C5   108.02  3.000
 0WR  H9   C4   C2   106.11  3.000
 0WR  C5   C4   C2   113.82  3.000
 0WR  C8   C4   C2   114.25  3.000
 0WR  C14  N4   C12  111.23  3.000
 0WR  H11  C5   H10  107.22  3.000
 0WR  H11  C5   C6   109.05  3.000
 0WR  H10  C5   C6   107.55  3.000
 0WR  H11  C5   C4   110.35  3.000
 0WR  H10  C5   C4   111.46  3.000
 0WR  C6   C5   C4   111.07  3.000
 0WR  C15  N5   C14  120.43  3.000
 0WR  H13  C6   H12  106.52  3.000
 0WR  H13  C6   C5   109.22  3.000
 0WR  H12  C6   C5   109.59  3.000
 0WR  H13  C6   N1   111.04  3.000
 0WR  H12  C6   N1   108.48  3.000
 0WR  C5   C6   N1   111.84  3.000
 0WR  C19  N6   C16  112.88  3.000
 0WR  C16  N6   C15  124.37  3.000
 0WR  C19  N6   C15  122.15  3.000
 0WR  H15  C7   H14  106.74  3.000
 0WR  H15  C7   C8   108.99  3.000
 0WR  H14  C7   C8   109.19  3.000
 0WR  H15  C7   N1   109.09  3.000
 0WR  H14  C7   N1   111.15  3.000
 0WR  C8   C7   N1   111.54  3.000
 0WR  H17  C8   H16  106.86  3.000
 0WR  H17  C8   C7   108.28  3.000
 0WR  H16  C8   C7   109.08  3.000
 0WR  H17  C8   C4   111.16  3.000
 0WR  H16  C8   C4   110.26  3.000
 0WR  C7   C8   C4   111.07  3.000
 0WR  C9   C10  N3   123.04  3.000
 0WR  C9   C10  N2   124.45  3.000
 0WR  N3   C10  N2   112.51  3.000
 0WR  C15  C11  C12  115.71  3.000
 0WR  C15  C11  N2   134.66  3.000
 0WR  C12  C11  N2   109.63  3.000
 0WR  C11  C12  N4   127.27  3.000
 0WR  C11  C12  N3   105.89  3.000
 0WR  N4   C12  N3   126.84  3.000
 0WR  N7   C14  N5   114.77  3.000
 0WR  N5   C14  N4   128.50  3.000
 0WR  N7   C14  N4   116.71  3.000
 0WR  C11  C15  N6   125.51  3.000
 0WR  N6   C15  N5   117.72  3.000
 0WR  C11  C15  N5   116.76  3.000
 0WR  H24  C16  H23  107.90  3.000
 0WR  H24  C16  C17  109.58  3.000
 0WR  H23  C16  C17  109.75  3.000
 0WR  H24  C16  N6   110.86  3.000
 0WR  H23  C16  N6   108.97  3.000
 0WR  C17  C16  N6   109.76  3.000
 0WR  H26  C17  H25  108.01  3.000
 0WR  H26  C17  C16  109.40  3.000
 0WR  H25  C17  C16  109.32  3.000
 0WR  H26  C17  O1   107.62  3.000
 0WR  H25  C17  O1   110.58  3.000
 0WR  C16  C17  O1   111.83  3.000
 0WR  H28  C18  H27  108.04  3.000
 0WR  H28  C18  C19  109.15  3.000
 0WR  H27  C18  C19  109.57  3.000
 0WR  H28  C18  O1   110.50  3.000
 0WR  H27  C18  O1   107.62  3.000
 0WR  C19  C18  O1   111.86  3.000
 0WR  H30  C19  H29  107.94  3.000
 0WR  H30  C19  C18  110.25  3.000
 0WR  H29  C19  C18  109.73  3.000
 0WR  H30  C19  N6   109.29  3.000
 0WR  H29  C19  N6   110.00  3.000
 0WR  C18  C19  N6   109.61  3.000
 0WR  C26  N7   C20  106.12  3.000
 0WR  C20  N7   C14  123.62  3.000
 0WR  C26  N7   C14  127.41  3.000
 0WR  C25  C20  C21  122.43  3.000
 0WR  C21  C20  N7   132.77  3.000
 0WR  C25  C20  N7   104.78  3.000
 0WR  H31  C21  C22  121.17  3.000
 0WR  H31  C21  C20  121.82  3.000
 0WR  C22  C21  C20  117.00  3.000
 0WR  H32  C22  C23  119.58  3.000
 0WR  H32  C22  C21  119.10  3.000
 0WR  C23  C22  C21  121.32  3.000
 0WR  H33  C23  C24  119.47  3.000
 0WR  H33  C23  C22  119.36  3.000
 0WR  C24  C23  C22  121.17  3.000
 0WR  H34  C24  C25  120.65  3.000
 0WR  H34  C24  C23  121.13  3.000
 0WR  C25  C24  C23  118.22  3.000
 0WR  N8   C25  C24  129.47  3.000
 0WR  C24  C25  C20  119.85  3.000
 0WR  N8   C25  C20  110.67  3.000
 0WR  C26  N8   C25  105.71  3.000
 0WR  N9   C26  N8   124.13  3.000
 0WR  N8   C26  N7   112.69  3.000
 0WR  N9   C26  N7   123.16  3.000
 0WR  C28  N9   C27  115.55  3.000
 0WR  C28  N9   C26  122.71  3.000
 0WR  C27  N9   C26  117.55  3.000
 0WR  H37  C27  H36  108.14  3.000
 0WR  H37  C27  H35  108.50  3.000
 0WR  H36  C27  H35  108.25  3.000
 0WR  H37  C27  N9   110.68  3.000
 0WR  H36  C27  N9   108.66  3.000
 0WR  H35  C27  N9   112.50  3.000
 0WR  H40  C28  H39  108.51  3.000
 0WR  H40  C28  H38  106.85  3.000
 0WR  H39  C28  H38  108.58  3.000
 0WR  H40  C28  N9   109.18  3.000
 0WR  H39  C28  N9   111.76  3.000
 0WR  H38  C28  N9   111.79  3.000
 0WR  H19  C9   H18  106.19  3.000
 0WR  H19  C9   C10  107.76  3.000
 0WR  H18  C9   C10  109.78  3.000
 0WR  H19  C9   N1   108.33  3.000
 0WR  H18  C9   N1   111.96  3.000
 0WR  C10  C9   N1   112.52  3.000
 0WR  H22  C13  H21  108.75  3.000
 0WR  H22  C13  H20  108.75  3.000
 0WR  H21  C13  H20  109.25  3.000
 0WR  H22  C13  N3   108.34  3.000
 0WR  H21  C13  N3   110.94  3.000
 0WR  H20  C13  N3   110.75  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
 0WR  CONST_01  C12  N3   C10  N2      0.00   0.0  0
 0WR  CONST_02  N4   C12  C11  N2    180.00   0.0  0
 0WR  CONST_03  N3   C12  C11  N2      0.00   0.0  0
 0WR  CONST_04  N5   C15  C11  N2    180.00   0.0  0
 0WR  CONST_05  C14  N4   C12  N3    180.00   0.0  0
 0WR  CONST_06  C15  C11  C12  N3    180.00   0.0  0
 0WR  CONST_07  C11  N2   C10  N3      0.00   0.0  0
 0WR  CONST_10  C15  N5   C14  N4      0.00   0.0  0
 0WR  CONST_11  C10  N3   C12  N4    180.00   0.0  0
 0WR  CONST_12  C15  C11  C12  N4      0.00   0.0  0
 0WR  CONST_15  C12  N4   C14  N5      0.00   0.0  0
 0WR  CONST_16  C12  C11  C15  N5      0.00   0.0  0
 0WR  CONST_17  C11  C12  N3   C10     0.00   0.0  0
 0WR  CONST_18  C12  C11  N2   C10     0.00   0.0  0
 0WR  CONST_19  C15  C11  N2   C10   180.00   0.0  0
 0WR  CONST_20  C14  N4   C12  C11     0.00   0.0  0
 0WR  CONST_21  C14  N5   C15  C11     0.00   0.0  0
 0WR  CONST_22  N7   C14  N4   C12   180.00   0.0  0
 0WR  CONST_26  N7   C14  N5   C15   180.00   0.0  0
 0WR  CONST_27  C25  N8   C26  N7      0.00   0.0  0
 0WR  CONST_28  N8   C25  C20  N7      0.00   0.0  0
 0WR  CONST_29  C24  C25  C20  N7    180.00   0.0  0
 0WR  CONST_30  C22  C21  C20  N7    180.00   0.0  0
 0WR  CONST_31  N8   C26  N7   C20     0.00   0.0  0
 0WR  CONST_32  C26  N8   C25  C20     0.00   0.0  0
 0WR  CONST_33  C23  C24  C25  C20     0.00   0.0  0
 0WR  CONST_34  C23  C22  C21  C20     0.00   0.0  0
 0WR  CONST_35  C26  N7   C20  C21   180.00   0.0  0
 0WR  CONST_36  N8   C25  C20  C21   180.00   0.0  0
 0WR  CONST_37  C24  C25  C20  C21     0.00   0.0  0
 0WR  CONST_38  C24  C23  C22  C21     0.00   0.0  0
 0WR  CONST_39  C25  C24  C23  C22     0.00   0.0  0
 0WR  CONST_40  C25  C20  C21  C22     0.00   0.0  0
 0WR  CONST_41  N8   C25  C24  C23   180.00   0.0  0
 0WR  CONST_42  C26  N8   C25  C24   180.00   0.0  0
 0WR  CONST_43  C26  N7   C20  C25     0.00   0.0  0
 0WR  CONST_44  N6   C15  C11  N2      0.00   0.0  0
 0WR  CONST_45  C14  N5   C15  N6    180.00   0.0  0
 0WR  CONST_46  C12  C11  C15  N6    180.00   0.0  0
 0WR  CONST_47  C13  N3   C10  N2    180.00   0.0  0
 0WR  CONST_48  C13  N3   C12  N4      0.00   0.0  0
 0WR  CONST_49  C12  N3   C10  C9    180.00   0.0  0
 0WR  CONST_50  C11  N2   C10  C9    180.00   0.0  0
 0WR  CONST_51  C13  N3   C12  C11   180.00   0.0  0
 0WR  CONST_53  N9   C26  N7   C20   180.00   0.0  0
 0WR  CONST_54  N9   C26  N8   C25   180.00   0.0  0
 0WR  CONST_55  H31  C21  C20  N7      0.00   0.0  0
 0WR  CONST_56  H34  C24  C25  C20   180.00   0.0  0
 0WR  CONST_57  H32  C22  C21  C20   180.00   0.0  0
 0WR  CONST_58  H33  C23  C22  C21   180.00   0.0  0
 0WR  CONST_59  C27  N9   C26  N7    180.00   0.0  0
 0WR  CONST_61  C27  N9   C26  N8      0.00   0.0  0
 0WR  Var_01    C4   C8   C7   N1     57.67  30.0  1
 0WR  Var_02    C4   C5   C6   N1    -57.00  30.0  1
 0WR  Var_03    N6   C19  C18  O1    -55.33  30.0  1
 0WR  Var_04    N6   C16  C17  O1     55.14  30.0  1
 0WR  Var_05    C7   N1   C6   C5     57.74  30.0  1
 0WR  Var_06    C19  N6   C15  N5      2.53  30.0  2
 0WR  Var_07    C8   C7   N1   C6    -57.98  30.0  1
 0WR  Var_08    C18  C19  N6   C15  -135.56  30.0  1
 0WR  Var_09    C17  C16  N6   C15   135.83  30.0  1
 0WR  Var_10    C19  C18  O1   C17    58.90  30.0  1
 0WR  Var_11    N3   C10  C9   N1    110.20  30.0  2
 0WR  Var_12    C10  C9   N1   C6    173.40  30.0  3
 0WR  Var_13    H20  C13  N3   C10   -60.45  30.0  2
 0WR  Var_14    H1   C1   C2   C4     67.77  30.0  3
 0WR  Var_15    H6   C3   C2   C4    -61.91  30.0  3
 0WR  Var_16    H35  C27  N9   C26    80.99  30.0  3
 0WR  Var_17    H38  C28  N9   C26    -4.68  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
 0WR  chir_01  C4  C8  C2  C5  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
 0WR  plan-1  C26  0.020
 0WR  plan-1  N9   0.020
 0WR  plan-1  C27  0.020
 0WR  plan-1  C28  0.020
 0WR  plan-2  N2   0.020
 0WR  plan-2  N3   0.020
 0WR  plan-2  N4   0.020
 0WR  plan-2  N5   0.020
 0WR  plan-2  N6   0.020
 0WR  plan-2  C10  0.020
 0WR  plan-2  C11  0.020
 0WR  plan-2  C12  0.020
 0WR  plan-2  C14  0.020
 0WR  plan-2  C15  0.020
 0WR  plan-2  N7   0.020
 0WR  plan-2  C9   0.020
 0WR  plan-2  C13  0.020
 0WR  plan-3  C14  0.020
 0WR  plan-3  N7   0.020
 0WR  plan-3  C20  0.020
 0WR  plan-3  C21  0.020
 0WR  plan-3  C22  0.020
 0WR  plan-3  C23  0.020
 0WR  plan-3  C24  0.020
 0WR  plan-3  C25  0.020
 0WR  plan-3  N8   0.020
 0WR  plan-3  C26  0.020
 0WR  plan-3  N9   0.020
 0WR  plan-3  H31  0.020
 0WR  plan-3  H32  0.020
 0WR  plan-3  H33  0.020
 0WR  plan-3  H34  0.020

