# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Sat May 23 13:51:15 2020
#   Inital geometry file: a 206 line input string
#   Ligand name: 5-azanyl-~{N}-[[4-[[(2~{S})-4-cyclohexyl-1-(cyclohexylamino)-1-oxidanylidene-butan-2-yl]carbamoyl]phenyl]methyl]-1-phenyl-pyrazole-4-carboxamide
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: Nc1n(ncc1C(=O)NCc2ccc(cc2)C(=O)N[C@@H](CCC3CCCCC3)C(=O)NC4CCCCC4)c5ccccc5
#
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
 O8T  O8T  5-azanyl-~{N}-[[4-[[(2~{S})-4-cyclohexyl-1-(cyclohexylamino)-1-oxidanylidene-butan-2-yl]carbamoyl]phenyl]methyl]-1-phenyl-pyrazole-4-carboxamide  ligand  87  43  .  2021-08-17  2021-08-17  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_O8T
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
 O8T  C4   C  CR16  0  -0.275   -8.9558   2.1825   1.1562
 O8T  C5   C  CR16  0  -0.253   -9.9547   2.4757   2.0714
 O8T  C6   C  CR15  0  -0.064   -6.6003   0.8263  -1.9317
 O8T  N1   N  N     0  -0.288   -7.6381   1.3019  -1.3010
 O8T  C7   C  CR5   0   0.608   -6.7360  -0.3444  -0.0570
 O8T  C8   C  CR5   0  -0.337   -5.9696  -0.2183  -1.2171
 O8T  N2   N  NH1   0  -0.666   -4.1779  -0.7694  -2.6984
 O8T  C9   C  C     0   0.554   -4.7724  -0.9938  -1.5084
 O8T  C10  C  CH2   0  -0.348   -2.9592  -1.4368  -3.0764
 O8T  C11  C  CR6   0   0.111   -1.7429  -0.9691  -2.3153
 O8T  C12  C  CR16  0  -0.275   -1.5838   0.3672  -1.9586
 O8T  N3   N  NH1   0  -0.649    2.9113  -0.3089  -0.4280
 O8T  C13  C  CR16  0  -0.257   -0.4455   0.7904  -1.2948
 O8T  C14  C  CR6   0  -0.053    0.5744  -0.1089  -0.9908
 O8T  C15  C  CR16  0  -0.275    0.4146  -1.4475  -1.3402
 O8T  N4   N  NH1   0  -0.634    5.2988   2.2103   0.4552
 O8T  O2   O  O     0  -0.507   -4.3207  -1.8152  -0.7103
 O8T  N5   N  NH2   0  -0.847   -6.6121  -1.2032   0.9805
 O8T  N    N  NR5   0  -0.451   -7.7253   0.5714  -0.1592
 O8T  C3   C  CR6   0   0.313   -8.7366   0.8616   0.7814
 O8T  C2   C  CR16  0  -0.297   -9.5122  -0.1617   1.3141
 O8T  C1   C  CR16  0  -0.249  -10.4984   0.1419   2.2427
 O8T  C    C  CR16  0  -0.252  -10.7235   1.4576   2.6221
 O8T  C16  C  CR16  0  -0.294   -0.7349  -1.8695  -1.9902
 O8T  C17  C  C     0   0.543    1.7765   0.3971  -0.2687
 O8T  O1   O  O     0  -0.483    1.7282   1.3936   0.4394
 O8T  C18  C  CH1   0  -0.200    4.1398   0.1115   0.1928
 O8T  C26  C  CH2   0  -0.465    5.2192  -0.9551   0.0006
 O8T  C27  C  CH2   0  -0.404    4.8683  -2.2883   0.6536
 O8T  C28  C  CH1   0  -0.226    5.9995  -3.3137   0.6065
 O8T  C33  C  CH2   0  -0.414    5.6547  -4.5335   1.4613
 O8T  C32  C  CH2   0  -0.431    6.7563  -5.5877   1.4387
 O8T  C31  C  CH2   0  -0.429    7.0902  -6.0116   0.0125
 O8T  C30  C  CH2   0  -0.428    7.4435  -4.8036  -0.8479
 O8T  C29  C  CH2   0  -0.423    6.3400  -3.7503  -0.8192
 O8T  C19  C  C     0   0.556    4.6195   1.4384  -0.4028
 O8T  O    O  O     0  -0.497    4.4325   1.7092  -1.5792
 O8T  C20  C  CH1   0  -0.068    5.9428   3.4645   0.1192
 O8T  C25  C  CH2   0  -0.426    5.2766   4.6342   0.8417
 O8T  C24  C  CH2   0  -0.440    5.9656   5.9536   0.5068
 O8T  C23  C  CH2   0  -0.431    7.4576   5.8974   0.8179
 O8T  C22  C  CH2   0  -0.439    8.1227   4.7276   0.1003
 O8T  C21  C  CH2   0  -0.426    7.4370   3.4058   0.4320
 O8T  H1   H  HCR6  0   0.272   -8.3475   2.9717   0.7354
 O8T  H2   H  HCR6  0   0.266  -10.1260   3.5036   2.3621
 O8T  H3   H  HCR5  0   0.265   -6.3237   1.2458  -2.8884
 O8T  H4   H  HNH1  0   0.406   -4.5693  -0.1019  -3.3401
 O8T  H5   H  HCH2  0   0.259   -3.0663  -2.5179  -2.9672
 O8T  H6   H  HCH2  0   0.281   -2.8103  -1.2465  -4.1405
 O8T  H7   H  HCR6  0   0.250   -2.3588   1.0865  -2.1927
 O8T  H8   H  HNH1  0   0.405    2.9722  -0.9763  -1.1798
 O8T  H9   H  HCR6  0   0.258   -0.3435   1.8318  -1.0194
 O8T  H10  H  HCR6  0   0.254    1.1641  -2.1851  -1.0810
 O8T  H11  H  HNH1  0   0.393    5.3578   1.9113   1.4170
 O8T  H12  H  HNH2  0   0.401   -6.9821  -0.9202   1.8747
 O8T  H13  H  HNH2  0   0.404   -5.7172  -1.6652   1.0281
 O8T  H14  H  HCR6  0   0.283   -9.3621  -1.1861   0.9991
 O8T  H15  H  HCR6  0   0.267  -11.1024  -0.6545   2.6565
 O8T  H16  H  HCR6  0   0.264  -11.4983   1.6892   3.3408
 O8T  H17  H  HCR6  0   0.257   -0.8509  -2.9180  -2.2369
 O8T  H18  H  HCH1  0   0.267    3.9641   0.2386   1.2656
 O8T  H19  H  HCH2  0   0.245    5.4095  -1.0807  -1.0694
 O8T  H20  H  HCH2  0   0.249    6.1489  -0.5787   0.4360
 O8T  H21  H  HCH2  0   0.225    4.6029  -2.1039   1.7001
 O8T  H22  H  HCH2  0   0.214    3.9762  -2.7214   0.1881
 O8T  H23  H  HCH1  0   0.205    6.8960  -2.8453   1.0371
 O8T  H24  H  HCH2  0   0.223    5.4573  -4.2169   2.4896
 O8T  H25  H  HCH2  0   0.204    4.7210  -4.9748   1.0904
 O8T  H26  H  HCH2  0   0.207    7.6559  -5.1815   1.9151
 O8T  H27  H  HCH2  0   0.224    6.4574  -6.4550   2.0333
 O8T  H28  H  HCH2  0   0.225    7.9125  -6.7313   0.0119
 O8T  H29  H  HCH2  0   0.206    6.2265  -6.5260  -0.4234
 O8T  H30  H  HCH2  0   0.207    8.3762  -4.3602  -0.4815
 O8T  H31  H  HCH2  0   0.225    7.6358  -5.1152  -1.8777
 O8T  H32  H  HCH2  0   0.203    5.4362  -4.1562  -1.2912
 O8T  H33  H  HCH2  0   0.230    6.6415  -2.8897  -1.4226
 O8T  H34  H  HCH1  0   0.240    5.8187   3.6039  -0.9570
 O8T  H35  H  HCH2  0   0.237    4.2175   4.6746   0.5755
 O8T  H36  H  HCH2  0   0.213    5.3257   4.4630   1.9236
 O8T  H37  H  HCH2  0   0.214    5.8250   6.1758  -0.5565
 O8T  H38  H  HCH2  0   0.232    5.4919   6.7694   1.0574
 O8T  H39  H  HCH2  0   0.230    7.9378   6.8369   0.5339
 O8T  H40  H  HCH2  0   0.211    7.5984   5.7882   1.8987
 O8T  H41  H  HCH2  0   0.214    8.0783   4.8947  -0.9815
 O8T  H42  H  HCH2  0   0.233    9.1819   4.6708   0.3606
 O8T  H43  H  HCH2  0   0.214    7.5730   3.1791   1.4958
 O8T  H44  H  HCH2  0   0.236    7.8948   2.5857  -0.1263

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
 O8T  C29  C30  single    1.526  0.020  1.526
 O8T  C29  C28  single    1.529  0.020  1.529
 O8T  C27  C28  single    1.528  0.020  1.528
 O8T  C27  C26  single    1.525  0.020  1.525
 O8T  C30  C31  single    1.525  0.020  1.525
 O8T  C31  C32  single    1.525  0.020  1.525
 O8T  C28  C33  single    1.529  0.020  1.529
 O8T  O    C19  double    1.222  0.020  1.222
 O8T  C26  C18  single    1.530  0.020  1.530
 O8T  C33  C32  single    1.525  0.020  1.525
 O8T  C19  C18  single    1.531  0.020  1.531
 O8T  C19  N4   single    1.339  0.020  1.339
 O8T  C18  N3   single    1.439  0.020  1.439
 O8T  N4   C20  single    1.449  0.020  1.449
 O8T  C20  C21  single    1.528  0.020  1.528
 O8T  C20  C25  single    1.528  0.020  1.528
 O8T  N3   C17  single    1.346  0.020  1.346
 O8T  C21  C22  single    1.526  0.020  1.526
 O8T  C23  C24  single    1.525  0.020  1.525
 O8T  C23  C22  single    1.525  0.020  1.525
 O8T  C24  C25  single    1.526  0.020  1.526
 O8T  C17  O1   double    1.223  0.020  1.223
 O8T  C17  C14  single    1.491  0.020  1.491
 O8T  C15  C14  aromatic  1.393  0.020  1.393
 O8T  C15  C16  aromatic  1.386  0.020  1.386
 O8T  C14  C13  aromatic  1.393  0.020  1.393
 O8T  C16  C11  aromatic  1.390  0.020  1.390
 O8T  C13  C12  aromatic  1.384  0.020  1.384
 O8T  C11  C12  aromatic  1.392  0.020  1.392
 O8T  C11  C10  single    1.509  0.020  1.509
 O8T  C10  N2   single    1.440  0.020  1.440
 O8T  N2   C9   single    1.349  0.020  1.349
 O8T  C9   O2   double    1.231  0.020  1.231
 O8T  C9   C8   single    1.456  0.020  1.456
 O8T  C6   C8   aromatic  1.414  0.020  1.414
 O8T  C6   N1   aromatic  1.304  0.020  1.304
 O8T  C8   C7   aromatic  1.396  0.020  1.396
 O8T  N1   N    aromatic  1.358  0.020  1.358
 O8T  C7   N    aromatic  1.352  0.020  1.352
 O8T  C7   N5   single    1.353  0.020  1.353
 O8T  N    C3   single    1.411  0.020  1.411
 O8T  C2   C3   aromatic  1.390  0.020  1.390
 O8T  C2   C1   aromatic  1.388  0.020  1.388
 O8T  C3   C4   aromatic  1.390  0.020  1.390
 O8T  C1   C    aromatic  1.388  0.020  1.388
 O8T  C4   C5   aromatic  1.386  0.020  1.386
 O8T  C    C5   aromatic  1.390  0.020  1.390
 O8T  C4   H1   single    0.930  0.020  1.080
 O8T  C5   H2   single    0.930  0.020  1.080
 O8T  C6   H3   single    0.930  0.020  1.080
 O8T  N2   H4   single    0.860  0.020  1.020
 O8T  C10  H5   single    0.970  0.020  1.090
 O8T  C10  H6   single    0.970  0.020  1.090
 O8T  C12  H7   single    0.930  0.020  1.080
 O8T  N3   H8   single    0.860  0.020  1.020
 O8T  C13  H9   single    0.930  0.020  1.080
 O8T  C15  H10  single    0.930  0.020  1.080
 O8T  N4   H11  single    0.860  0.020  1.020
 O8T  N5   H12  single    0.890  0.020  1.040
 O8T  N5   H13  single    0.890  0.020  1.040
 O8T  C2   H14  single    0.930  0.020  1.080
 O8T  C1   H15  single    0.930  0.020  1.080
 O8T  C    H16  single    0.930  0.020  1.080
 O8T  C16  H17  single    0.930  0.020  1.080
 O8T  C18  H18  single    0.970  0.020  1.090
 O8T  C26  H19  single    0.970  0.020  1.090
 O8T  C26  H20  single    0.970  0.020  1.090
 O8T  C27  H21  single    0.970  0.020  1.090
 O8T  C27  H22  single    0.970  0.020  1.090
 O8T  C28  H23  single    0.970  0.020  1.090
 O8T  C33  H24  single    0.970  0.020  1.090
 O8T  C33  H25  single    0.970  0.020  1.090
 O8T  C32  H26  single    0.970  0.020  1.090
 O8T  C32  H27  single    0.970  0.020  1.090
 O8T  C31  H28  single    0.970  0.020  1.090
 O8T  C31  H29  single    0.970  0.020  1.090
 O8T  C30  H30  single    0.970  0.020  1.090
 O8T  C30  H31  single    0.970  0.020  1.090
 O8T  C29  H32  single    0.970  0.020  1.090
 O8T  C29  H33  single    0.970  0.020  1.090
 O8T  C20  H34  single    0.970  0.020  1.090
 O8T  C25  H35  single    0.970  0.020  1.090
 O8T  C25  H36  single    0.970  0.020  1.090
 O8T  C24  H37  single    0.970  0.020  1.090
 O8T  C24  H38  single    0.970  0.020  1.090
 O8T  C23  H39  single    0.970  0.020  1.090
 O8T  C23  H40  single    0.970  0.020  1.090
 O8T  C22  H41  single    0.970  0.020  1.090
 O8T  C22  H42  single    0.970  0.020  1.090
 O8T  C21  H43  single    0.970  0.020  1.090
 O8T  C21  H44  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
 O8T  H1   C4   C3   119.97  3.000
 O8T  H1   C4   C5   120.52  3.000
 O8T  C3   C4   C5   119.51  3.000
 O8T  H2   C5   C    120.14  3.000
 O8T  H2   C5   C4   119.50  3.000
 O8T  C    C5   C4   120.35  3.000
 O8T  H3   C6   C8   128.31  3.000
 O8T  H3   C6   N1   119.36  3.000
 O8T  C8   C6   N1   112.33  3.000
 O8T  N    N1   C6   105.15  3.000
 O8T  N    C7   N5   123.73  3.000
 O8T  N5   C7   C8   130.13  3.000
 O8T  N    C7   C8   106.12  3.000
 O8T  C9   C8   C7   124.72  3.000
 O8T  C7   C8   C6   104.00  3.000
 O8T  C9   C8   C6   131.23  3.000
 O8T  H4   N2   C10  118.01  3.000
 O8T  H4   N2   C9   120.13  3.000
 O8T  C10  N2   C9   121.83  3.000
 O8T  O2   C9   N2   121.41  3.000
 O8T  O2   C9   C8   121.83  3.000
 O8T  N2   C9   C8   116.76  3.000
 O8T  H6   C10  H5   106.48  3.000
 O8T  H6   C10  C11  109.14  3.000
 O8T  H5   C10  C11  109.60  3.000
 O8T  H6   C10  N2   106.89  3.000
 O8T  H5   C10  N2   110.46  3.000
 O8T  C11  C10  N2   113.96  3.000
 O8T  C16  C11  C12  118.62  3.000
 O8T  C12  C11  C10  121.25  3.000
 O8T  C16  C11  C10  120.11  3.000
 O8T  H7   C12  C13  119.28  3.000
 O8T  H7   C12  C11  120.03  3.000
 O8T  C13  C12  C11  120.69  3.000
 O8T  H8   N3   C18  117.64  3.000
 O8T  H8   N3   C17  119.14  3.000
 O8T  C18  N3   C17  121.03  3.000
 O8T  H9   C13  C14  119.78  3.000
 O8T  H9   C13  C12  119.60  3.000
 O8T  C14  C13  C12  120.62  3.000
 O8T  C17  C14  C15  122.71  3.000
 O8T  C15  C14  C13  118.79  3.000
 O8T  C17  C14  C13  118.48  3.000
 O8T  H10  C15  C16  118.60  3.000
 O8T  H10  C15  C14  121.01  3.000
 O8T  C16  C15  C14  120.36  3.000
 O8T  H11  N4   C20  116.84  3.000
 O8T  H11  N4   C19  118.00  3.000
 O8T  C20  N4   C19  125.15  3.000
 O8T  H13  N5   H12  114.36  3.000
 O8T  H13  N5   C7   114.11  3.000
 O8T  H12  N5   C7   117.93  3.000
 O8T  C3   N    C7   127.82  3.000
 O8T  C3   N    N1   119.71  3.000
 O8T  C7   N    N1   112.39  3.000
 O8T  C2   C3   N    120.26  3.000
 O8T  C2   C3   C4   120.53  3.000
 O8T  N    C3   C4   119.21  3.000
 O8T  H14  C2   C1   120.02  3.000
 O8T  H14  C2   C3   120.52  3.000
 O8T  C1   C2   C3   119.45  3.000
 O8T  H15  C1   C    120.19  3.000
 O8T  H15  C1   C2   119.44  3.000
 O8T  C    C1   C2   120.36  3.000
 O8T  H16  C    C1   120.05  3.000
 O8T  H16  C    C5   120.17  3.000
 O8T  C1   C    C5   119.77  3.000
 O8T  H17  C16  C15  119.35  3.000
 O8T  H17  C16  C11  119.73  3.000
 O8T  C15  C16  C11  120.91  3.000
 O8T  O1   C17  C14  121.67  3.000
 O8T  C14  C17  N3   116.39  3.000
 O8T  O1   C17  N3   121.94  3.000
 O8T  H18  C18  C19  109.32  3.000
 O8T  H18  C18  C26  108.51  3.000
 O8T  C19  C18  C26  109.53  3.000
 O8T  H18  C18  N3   108.64  3.000
 O8T  C19  C18  N3   110.65  3.000
 O8T  C26  C18  N3   110.15  3.000
 O8T  H20  C26  H19  106.32  3.000
 O8T  H20  C26  C27  109.03  3.000
 O8T  H19  C26  C27  111.00  3.000
 O8T  H20  C26  C18  108.05  3.000
 O8T  H19  C26  C18  109.01  3.000
 O8T  C27  C26  C18  113.16  3.000
 O8T  H22  C27  H21  105.98  3.000
 O8T  H22  C27  C28  108.94  3.000
 O8T  H21  C27  C28  108.77  3.000
 O8T  H22  C27  C26  110.55  3.000
 O8T  H21  C27  C26  108.52  3.000
 O8T  C28  C27  C26  113.78  3.000
 O8T  H23  C28  C29  107.77  3.000
 O8T  H23  C28  C33  107.75  3.000
 O8T  C29  C28  C33  110.10  3.000
 O8T  H23  C28  C27  107.81  3.000
 O8T  C33  C28  C27  110.57  3.000
 O8T  C29  C28  C27  112.66  3.000
 O8T  H25  C33  H24  106.29  3.000
 O8T  H25  C33  C32  109.37  3.000
 O8T  H24  C33  C32  110.14  3.000
 O8T  H25  C33  C28  108.89  3.000
 O8T  H24  C33  C28  109.59  3.000
 O8T  C32  C33  C28  112.35  3.000
 O8T  H27  C32  H26  106.38  3.000
 O8T  H27  C32  C31  110.36  3.000
 O8T  H26  C32  C31  109.26  3.000
 O8T  H27  C32  C33  110.05  3.000
 O8T  H26  C32  C33  109.29  3.000
 O8T  C31  C32  C33  111.36  3.000
 O8T  H29  C31  H28  106.48  3.000
 O8T  H29  C31  C30  109.28  3.000
 O8T  H28  C31  C30  110.31  3.000
 O8T  H29  C31  C32  109.27  3.000
 O8T  H28  C31  C32  110.39  3.000
 O8T  C30  C31  C32  111.00  3.000
 O8T  H31  C30  H30  106.30  3.000
 O8T  H31  C30  C29  109.98  3.000
 O8T  H30  C30  C29  109.26  3.000
 O8T  H31  C30  C31  110.28  3.000
 O8T  H30  C30  C31  109.22  3.000
 O8T  C29  C30  C31  111.64  3.000
 O8T  H33  C29  H32  106.31  3.000
 O8T  H33  C29  C30  109.48  3.000
 O8T  H32  C29  C30  109.40  3.000
 O8T  H33  C29  C28  110.56  3.000
 O8T  H32  C29  C28  108.85  3.000
 O8T  C30  C29  C28  112.06  3.000
 O8T  O    C19  C18  121.24  3.000
 O8T  C18  C19  N4   114.15  3.000
 O8T  O    C19  N4   124.53  3.000
 O8T  H34  C20  C21  108.53  3.000
 O8T  H34  C20  C25  108.58  3.000
 O8T  C21  C20  C25  111.05  3.000
 O8T  H34  C20  N4   106.76  3.000
 O8T  C25  C20  N4   111.05  3.000
 O8T  C21  C20  N4   110.73  3.000
 O8T  H36  C25  H35  106.84  3.000
 O8T  H36  C25  C24  109.35  3.000
 O8T  H35  C25  C24  110.62  3.000
 O8T  H36  C25  C20  109.12  3.000
 O8T  H35  C25  C20  109.62  3.000
 O8T  C24  C25  C20  111.19  3.000
 O8T  H38  C24  H37  106.39  3.000
 O8T  H38  C24  C23  110.43  3.000
 O8T  H37  C24  C23  109.33  3.000
 O8T  H38  C24  C25  109.84  3.000
 O8T  H37  C24  C25  109.30  3.000
 O8T  C23  C24  C25  111.41  3.000
 O8T  H40  C23  H39  106.60  3.000
 O8T  H40  C23  C22  109.38  3.000
 O8T  H39  C23  C22  110.22  3.000
 O8T  H40  C23  C24  109.31  3.000
 O8T  H39  C23  C24  110.19  3.000
 O8T  C22  C23  C24  111.04  3.000
 O8T  H42  C22  H41  106.42  3.000
 O8T  H42  C22  C21  109.82  3.000
 O8T  H41  C22  C21  109.18  3.000
 O8T  H42  C22  C23  110.53  3.000
 O8T  H41  C22  C23  109.27  3.000
 O8T  C21  C22  C23  111.48  3.000
 O8T  H44  C21  H43  106.78  3.000
 O8T  H44  C21  C22  110.54  3.000
 O8T  H43  C21  C22  109.54  3.000
 O8T  H44  C21  C20  109.51  3.000
 O8T  H43  C21  C20  109.15  3.000
 O8T  C22  C21  C20  111.21  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
 O8T  CONST_03  C1   C2   C3   C4      0.00   0.0  0
 O8T  CONST_04  C1   C    C5   C4      0.00   0.0  0
 O8T  CONST_05  N    C3   C4   C5    180.00   0.0  0
 O8T  CONST_06  C2   C3   C4   C5      0.00   0.0  0
 O8T  CONST_07  C2   C1   C    C5      0.00   0.0  0
 O8T  CONST_08  N    C7   C8   C6      0.00   0.0  0
 O8T  CONST_09  C7   N    N1   C6      0.00   0.0  0
 O8T  CONST_10  C3   N    N1   C6    180.00   0.0  0
 O8T  CONST_11  C7   C8   C6   N1      0.00   0.0  0
 O8T  CONST_12  C8   C7   N    N1      0.00   0.0  0
 O8T  CONST_15  N    N1   C6   C8      0.00   0.0  0
 O8T  CONST_16  C3   N    C7   C8    180.00   0.0  0
 O8T  CONST_17  C14  C15  C16  C11     0.00   0.0  0
 O8T  CONST_18  C14  C13  C12  C11     0.00   0.0  0
 O8T  CONST_19  C15  C14  C13  C12     0.00   0.0  0
 O8T  CONST_20  C15  C16  C11  C12     0.00   0.0  0
 O8T  CONST_21  C16  C15  C14  C13     0.00   0.0  0
 O8T  CONST_22  C16  C11  C12  C13     0.00   0.0  0
 O8T  CONST_23  C1   C2   C3   N     180.00   0.0  0
 O8T  CONST_24  C    C1   C2   C3      0.00   0.0  0
 O8T  CONST_25  C    C5   C4   C3      0.00   0.0  0
 O8T  CONST_26  N5   C7   C8   C6    180.00   0.0  0
 O8T  CONST_27  C9   C8   C6   N1    180.00   0.0  0
 O8T  CONST_28  N5   C7   N    N1    180.00   0.0  0
 O8T  CONST_29  N    C7   C8   C9    180.00   0.0  0
 O8T  CONST_30  C15  C16  C11  C10   180.00   0.0  0
 O8T  CONST_31  C13  C12  C11  C10   180.00   0.0  0
 O8T  CONST_32  C17  C14  C13  C12   180.00   0.0  0
 O8T  CONST_33  C3   N    C7   N5      0.00   0.0  0
 O8T  CONST_34  C17  C14  C15  C16   180.00   0.0  0
 O8T  CONST_35  H14  C2   C3   C4    180.00   0.0  0
 O8T  CONST_36  H16  C    C5   C4    180.00   0.0  0
 O8T  CONST_37  H15  C1   C    C5    180.00   0.0  0
 O8T  CONST_38  H3   C6   C8   C7    180.00   0.0  0
 O8T  CONST_39  H10  C15  C16  C11   180.00   0.0  0
 O8T  CONST_40  H9   C13  C12  C11   180.00   0.0  0
 O8T  CONST_41  H17  C16  C11  C12   180.00   0.0  0
 O8T  CONST_42  H7   C12  C13  C14   180.00   0.0  0
 O8T  CONST_43  H1   C4   C3   N       0.00   0.0  0
 O8T  CONST_44  H2   C5   C4   C3    180.00   0.0  0
 O8T  CONST_47  C10  N2   C9   C8    180.00   0.0  0
 O8T  CONST_48  C18  N3   C17  C14   180.00   0.0  0
 O8T  CONST_49  C20  N4   C19  C18   180.00   0.0  0
 O8T  CONST_50  C20  N4   C19  O       0.00   0.0  0
 O8T  CONST_51  H4   N2   C9   C8      0.00   0.0  0
 O8T  CONST_53  O2   C9   N2   C10     0.00   0.0  0
 O8T  CONST_54  C18  N3   C17  O1      0.00   0.0  0
 O8T  CONST_55  H11  N4   C19  C18     0.00   0.0  0
 O8T  Var_01    C31  C30  C29  C28    55.33  30.0  1
 O8T  Var_02    C31  C32  C33  C28   -55.41  30.0  1
 O8T  Var_03    C30  C31  C32  C33    54.70  30.0  1
 O8T  Var_04    C29  C30  C31  C32   -54.82  30.0  1
 O8T  Var_05    C23  C22  C21  C20    55.43  30.0  1
 O8T  Var_06    C23  C24  C25  C20   -55.61  30.0  1
 O8T  Var_07    C22  C23  C24  C25    55.34  30.0  1
 O8T  Var_08    C21  C22  C23  C24   -55.26  30.0  1
 O8T  Var_09    N2   C9   C8   C6     -5.00  30.0  2
 O8T  Var_10    C16  C11  C10  N2    145.15  30.0  1
 O8T  Var_11    C15  C14  C17  N3     26.04  30.0  2
 O8T  Var_12    C11  C10  N2   C9    -71.03  30.0  1
 O8T  Var_13    C28  C27  C26  C18  -173.51  30.0  2

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
 O8T  chir_01  C18  C26  C19  N3   negativ
 O8T  chir_02  C28  C33  C27  C29  positiv
 O8T  chir_03  C20  N4   C25  C21  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
 O8T  plan-1  C6   0.020
 O8T  plan-1  N1   0.020
 O8T  plan-1  C7   0.020
 O8T  plan-1  C8   0.020
 O8T  plan-1  C9   0.020
 O8T  plan-1  N5   0.020
 O8T  plan-1  N    0.020
 O8T  plan-1  C3   0.020
 O8T  plan-1  H3   0.020
 O8T  plan-2  C10  0.020
 O8T  plan-2  C11  0.020
 O8T  plan-2  C12  0.020
 O8T  plan-2  C13  0.020
 O8T  plan-2  C14  0.020
 O8T  plan-2  C15  0.020
 O8T  plan-2  C16  0.020
 O8T  plan-2  C17  0.020
 O8T  plan-2  H7   0.020
 O8T  plan-2  H9   0.020
 O8T  plan-2  H10  0.020
 O8T  plan-2  H17  0.020
 O8T  plan-3  C4   0.020
 O8T  plan-3  C5   0.020
 O8T  plan-3  N    0.020
 O8T  plan-3  C3   0.020
 O8T  plan-3  C2   0.020
 O8T  plan-3  C1   0.020
 O8T  plan-3  C    0.020
 O8T  plan-3  H1   0.020
 O8T  plan-3  H2   0.020
 O8T  plan-3  H14  0.020
 O8T  plan-3  H15  0.020
 O8T  plan-3  H16  0.020
 O8T  plan-4  C8   0.020
 O8T  plan-4  N2   0.020
 O8T  plan-4  C9   0.020
 O8T  plan-4  C10  0.020
 O8T  plan-4  O2   0.020
 O8T  plan-4  H4   0.020
 O8T  plan-5  N3   0.020
 O8T  plan-5  C14  0.020
 O8T  plan-5  C17  0.020
 O8T  plan-5  O1   0.020
 O8T  plan-5  C18  0.020
 O8T  plan-5  H8   0.020
 O8T  plan-6  N4   0.020
 O8T  plan-6  C18  0.020
 O8T  plan-6  C19  0.020
 O8T  plan-6  O    0.020
 O8T  plan-6  C20  0.020
 O8T  plan-6  H11  0.020
 O8T  plan-7  C7   0.020
 O8T  plan-7  N5   0.020
 O8T  plan-7  H12  0.020
 O8T  plan-7  H13  0.020

