# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Tue Aug  2 19:33:12 2022
#   Inital geometry file: a 199 line input string
#   Ligand name: ~{N}-methyl-6-[4-[[4-[2-oxidanylidene-6-(propanoylamino)-3~{H}-benzimidazol-1-yl]piperidin-1-yl]methyl]phenyl]-5-phenyl-pyridine-3-carboxamide
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CCC(=O)Nc1ccc2NC(=O)N(C3CCN(CC3)Cc4ccc(cc4)c5ncc(cc5c6ccccc6)C(=O)NC)c2c1
#
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
 UC8  UC8  "~{N}-methyl-6-[4-[[4-[2-oxidanylidene-6-(propanoylamino)-3~{H}-benzimidazol-1-yl]piperidin-1-yl]methyl]phenyl]-5-phenyl-pyridine-3-carboxamide"
  ligand  80  44  .  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_UC8
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
 UC8  C10  C  CR16  0  -0.274  14.9341  -14.6370  -12.1033
 UC8  C13  C  CR6   0   0.208  16.6404  -14.6246   -8.7433
 UC8  C15  C  CR16  0  -0.097  18.0944  -16.1147   -7.7776
 UC8  C21  C  CR16  0  -0.186  17.8889  -13.9572   -6.8216
 UC8  C22  C  CR6   0   0.034  16.9815  -13.6240   -7.8174
 UC8  C24  C  CR16  0  -0.291  15.8826  -11.6442   -6.7759
 UC8  C26  C  CR16  0  -0.261  15.5635   -9.5996   -8.0023
 UC8  C28  C  CR16  0  -0.281  16.6035  -11.4937   -9.0616
 UC8  C09  C  CR6   0   0.074  13.6915  -14.0784  -11.8127
 UC8  C11  C  CR16  0  -0.269  15.8799  -14.8211  -11.1078
 UC8  C12  C  CR6   0   0.015  15.6217  -14.4227   -9.7971
 UC8  C16  C  CR6   0  -0.114  18.4457  -15.2272   -6.7665
 UC8  C19  C  CH3   0  -0.514  20.5498  -17.2566   -4.3782
 UC8  C23  C  CR6   0   0.014  16.4678  -12.2394   -7.8912
 UC8  C25  C  CR16  0  -0.240  15.4283  -10.3336   -6.8322
 UC8  C27  C  CR16  0  -0.237  16.1566  -10.1828   -9.1153
 UC8  C29  C  CR16  0  -0.265  14.3761  -13.8738   -9.5025
 UC8  C30  C  CR16  0  -0.295  13.4227  -13.7169  -10.4965
 UC8  N14  N  N     0  -0.412  17.2186  -15.8233   -8.7242
 UC8  N18  N  NH1   0  -0.640  19.6030  -16.8274   -5.3812
 UC8  O20  O  O     0  -0.480  20.0523  -14.6360   -5.1331
 UC8  C02  C  CR5   0   0.660  12.6768  -18.2829  -17.3593
 UC8  C04  C  CH1   0  -0.095  11.4983  -16.7655  -15.7358
 UC8  C05  C  CH2   0  -0.435  12.0292  -15.4206  -16.2184
 UC8  C06  C  CH2   0  -0.285  11.9308  -14.3958  -15.0988
 UC8  C31  C  CH2   0  -0.287  12.1021  -16.0882  -13.4149
 UC8  C32  C  CH2   0  -0.435  12.2079  -17.1926  -14.4553
 UC8  C33  C  CR56  0   0.348  10.4203  -18.3988  -17.3278
 UC8  C34  C  CR16  0  -0.409   9.0691  -18.2570  -17.0808
 UC8  C35  C  CR6   0   0.359   8.1772  -19.0302  -17.8303
 UC8  C38  C  CH2   0  -0.582   4.4451  -19.2315  -17.3242
 UC8  C39  C  CH3   0  -0.657   3.4532  -20.2849  -16.8641
 UC8  C41  C  CR16  0  -0.320   8.6460  -19.9237  -18.7942
 UC8  C42  C  CR16  0  -0.303  10.0102  -20.0738  -19.0239
 UC8  C43  C  CR56  0   0.309  10.8848  -19.3051  -18.2854
 UC8  N03  N  NR5   0  -0.612  11.5287  -17.7879  -16.7709
 UC8  N07  N  NT    0  -0.419  12.6486  -14.8403  -13.9172
 UC8  N36  N  NH1   0  -0.746   6.8037  -18.8348  -17.5997
 UC8  N44  N  NR15  0  -0.751  12.2578  -19.2096  -18.2777
 UC8  O40  O  O     0  -0.468   6.0415  -20.9642  -17.8025
 UC8  H1   H  HCR6  0   0.244  15.1605  -14.9376  -13.1182
 UC8  H2   H  HCR6  0   0.265  18.5461  -17.0991   -7.8457
 UC8  H3   H  HCR6  0   0.270  18.1787  -13.2098   -6.0937
 UC8  H4   H  HCR6  0   0.255  15.7675  -12.2148   -5.8622
 UC8  H5   H  HCR6  0   0.256  15.2111   -8.5773   -8.0469
 UC8  H6   H  HCR6  0   0.254  17.0678  -11.9387   -9.9327
 UC8  H7   H  HCH2  0   0.256  12.9367  -12.8678  -13.3802
 UC8  H8   H  HCH2  0   0.214  11.6875  -13.6579  -12.4364
 UC8  H9   H  HCR6  0   0.247  16.8378  -15.2607  -11.3559
 UC8  H10  H  HCH3  0   0.252  20.5371  -18.3418   -4.3378
 UC8  H11  H  HCH3  0   0.242  21.5613  -16.9342   -4.6242
 UC8  H12  H  HCH3  0   0.239  20.2983  -16.8717   -3.3890
 UC8  H13  H  HCR6  0   0.257  14.9673   -9.8877   -5.9604
 UC8  H14  H  HCR6  0   0.256  16.2744   -9.6133  -10.0282
 UC8  H15  H  HCR6  0   0.256  14.1367  -13.5831   -8.4876
 UC8  H16  H  HCR6  0   0.248  12.4534  -13.3049  -10.2409
 UC8  H17  H  HNH1  0   0.410  18.9932  -17.5227   -5.7767
 UC8  H18  H  HCH1  0   0.260  10.4419  -16.6279  -15.4892
 UC8  H19  H  HCH2  0   0.237  13.0695  -15.5162  -16.5326
 UC8  H20  H  HCH2  0   0.243  11.4518  -15.0770  -17.0792
 UC8  H21  H  HCH2  0   0.244  12.3595  -13.4495  -15.4356
 UC8  H22  H  HCH2  0   0.193  10.8668  -14.2015  -14.8743
 UC8  H23  H  HCH2  0   0.196  11.0470  -15.9642  -13.1104
 UC8  H24  H  HCH2  0   0.247  12.6528  -16.3859  -12.5206
 UC8  H25  H  HCH2  0   0.243  11.7570  -18.1069  -14.0638
 UC8  H26  H  HCH2  0   0.238  13.2602  -17.3992  -14.6548
 UC8  H27  H  HCR6  0   0.283   8.6938  -17.5702  -16.3327
 UC8  H28  H  HCH2  0   0.257   4.5042  -18.4186  -16.5961
 UC8  H29  H  HCH2  0   0.273   4.0963  -18.7686  -18.2532
 UC8  H30  H  HCH3  0   0.235   2.4760  -19.8307  -16.7045
 UC8  H31  H  HCH3  0   0.229   3.3338  -21.0760  -17.6025
 UC8  H32  H  HCH3  0   0.228   3.7616  -20.7448  -15.9254
 UC8  H33  H  HCR6  0   0.265   7.9523  -20.5013  -19.3853
 UC8  H34  H  HCR6  0   0.269  10.3673  -20.7689  -19.7720
 UC8  H36  H  HNH1  0   0.409   6.5346  -17.9080  -17.3065
 UC8  H37  H  HNR5  0   0.415  12.8924  -19.7301  -18.8622
 UC8  C17  C  C     0   0.527  19.4363  -15.5346   -5.6906
 UC8  C08  C  CH2   0  -0.311  12.6775  -13.8154  -12.8970
 UC8  O01  O  O     0  -0.496  13.8274  -17.9658  -17.1169
 UC8  C37  C  C     0   0.535   5.8307  -19.7841  -17.5910

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
 UC8  C42  C41  aromatic  1.392  0.020  1.392
 UC8  C42  C43  aromatic  1.379  0.020  1.379
 UC8  C41  C35  aromatic  1.395  0.020  1.395
 UC8  N44  C43  single    1.376  0.020  1.376
 UC8  N44  C02  single    1.370  0.020  1.370
 UC8  C43  C33  aromatic  1.398  0.020  1.398
 UC8  C35  N36  single    1.406  0.020  1.406
 UC8  C35  C34  aromatic  1.398  0.020  1.398
 UC8  N36  C37  single    1.359  0.020  1.359
 UC8  C02  O01  double    1.218  0.020  1.218
 UC8  C02  N03  single    1.382  0.020  1.382
 UC8  O40  C37  double    1.217  0.020  1.217
 UC8  C33  C34  aromatic  1.381  0.020  1.381
 UC8  C33  N03  single    1.383  0.020  1.383
 UC8  C37  C38  single    1.515  0.020  1.515
 UC8  C38  C39  single    1.518  0.020  1.518
 UC8  N03  C04  single    1.455  0.020  1.455
 UC8  C05  C04  single    1.524  0.020  1.524
 UC8  C05  C06  single    1.521  0.020  1.521
 UC8  C04  C32  single    1.525  0.020  1.525
 UC8  C06  N07  single    1.452  0.020  1.452
 UC8  C32  C31  single    1.521  0.020  1.521
 UC8  N07  C31  single    1.452  0.020  1.452
 UC8  N07  C08  single    1.446  0.020  1.446
 UC8  C08  C09  single    1.508  0.020  1.508
 UC8  C10  C09  aromatic  1.393  0.020  1.393
 UC8  C10  C11  aromatic  1.385  0.020  1.385
 UC8  C09  C30  aromatic  1.391  0.020  1.391
 UC8  C11  C12  aromatic  1.394  0.020  1.394
 UC8  C30  C29  aromatic  1.386  0.020  1.386
 UC8  C12  C29  aromatic  1.393  0.020  1.393
 UC8  C12  C13  single    1.480  0.020  1.480
 UC8  C28  C27  aromatic  1.386  0.020  1.386
 UC8  C28  C23  aromatic  1.394  0.020  1.394
 UC8  C27  C26  aromatic  1.390  0.020  1.390
 UC8  C13  N14  aromatic  1.331  0.020  1.331
 UC8  C13  C22  aromatic  1.405  0.020  1.405
 UC8  N14  C15  aromatic  1.322  0.020  1.322
 UC8  C23  C22  single    1.479  0.020  1.479
 UC8  C23  C24  aromatic  1.393  0.020  1.393
 UC8  C22  C21  aromatic  1.388  0.020  1.388
 UC8  C26  C25  aromatic  1.388  0.020  1.388
 UC8  C15  C16  aromatic  1.391  0.020  1.391
 UC8  C21  C16  aromatic  1.388  0.020  1.388
 UC8  C16  C17  single    1.494  0.020  1.494
 UC8  C24  C25  aromatic  1.388  0.020  1.388
 UC8  C17  N18  single    1.340  0.020  1.340
 UC8  C17  O20  double    1.224  0.020  1.224
 UC8  N18  C19  single    1.445  0.020  1.445
 UC8  C10  H1   single    0.930  0.020  1.080
 UC8  C15  H2   single    0.930  0.020  1.080
 UC8  C21  H3   single    0.930  0.020  1.080
 UC8  C24  H4   single    0.930  0.020  1.080
 UC8  C26  H5   single    0.930  0.020  1.080
 UC8  C28  H6   single    0.930  0.020  1.080
 UC8  C08  H7   single    0.970  0.020  1.090
 UC8  C08  H8   single    0.970  0.020  1.090
 UC8  C11  H9   single    0.930  0.020  1.080
 UC8  C19  H10  single    0.970  0.020  1.090
 UC8  C19  H11  single    0.970  0.020  1.090
 UC8  C19  H12  single    0.970  0.020  1.090
 UC8  C25  H13  single    0.930  0.020  1.080
 UC8  C27  H14  single    0.930  0.020  1.080
 UC8  C29  H15  single    0.930  0.020  1.080
 UC8  C30  H16  single    0.930  0.020  1.080
 UC8  N18  H17  single    0.860  0.020  1.020
 UC8  C04  H18  single    0.970  0.020  1.090
 UC8  C05  H19  single    0.970  0.020  1.090
 UC8  C05  H20  single    0.970  0.020  1.090
 UC8  C06  H21  single    0.970  0.020  1.090
 UC8  C06  H22  single    0.970  0.020  1.090
 UC8  C31  H23  single    0.970  0.020  1.090
 UC8  C31  H24  single    0.970  0.020  1.090
 UC8  C32  H25  single    0.970  0.020  1.090
 UC8  C32  H26  single    0.970  0.020  1.090
 UC8  C34  H27  single    0.930  0.020  1.080
 UC8  C38  H28  single    0.970  0.020  1.090
 UC8  C38  H29  single    0.970  0.020  1.090
 UC8  C39  H30  single    0.970  0.020  1.090
 UC8  C39  H31  single    0.970  0.020  1.090
 UC8  C39  H32  single    0.970  0.020  1.090
 UC8  C41  H33  single    0.930  0.020  1.080
 UC8  C42  H34  single    0.930  0.020  1.080
 UC8  N36  H36  single    0.860  0.020  1.020
 UC8  N44  H37  single    0.860  0.020  1.020

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
 UC8  H1   C10  C11  119.61  3.000
 UC8  H1   C10  C09  119.57  3.000
 UC8  C11  C10  C09  120.82  3.000
 UC8  N14  C13  C12  115.61  3.000
 UC8  N14  C13  C22  121.76  3.000
 UC8  C12  C13  C22  122.63  3.000
 UC8  H2   C15  N14  115.51  3.000
 UC8  H2   C15  C16  121.30  3.000
 UC8  N14  C15  C16  123.18  3.000
 UC8  H3   C21  C16  119.84  3.000
 UC8  H3   C21  C22  119.45  3.000
 UC8  C16  C21  C22  120.70  3.000
 UC8  C23  C22  C21  119.19  3.000
 UC8  C21  C22  C13  117.42  3.000
 UC8  C23  C22  C13  123.34  3.000
 UC8  H4   C24  C25  119.78  3.000
 UC8  H4   C24  C23  119.66  3.000
 UC8  C25  C24  C23  120.56  3.000
 UC8  H5   C26  C27  120.16  3.000
 UC8  H5   C26  C25  120.17  3.000
 UC8  C27  C26  C25  119.67  3.000
 UC8  H6   C28  C27  119.73  3.000
 UC8  H6   C28  C23  119.81  3.000
 UC8  C27  C28  C23  120.46  3.000
 UC8  C30  C09  C08  120.34  3.000
 UC8  C30  C09  C10  118.29  3.000
 UC8  C08  C09  C10  121.33  3.000
 UC8  H9   C11  C12  119.69  3.000
 UC8  H9   C11  C10  119.56  3.000
 UC8  C12  C11  C10  120.74  3.000
 UC8  C29  C12  C11  118.50  3.000
 UC8  C29  C12  C13  121.26  3.000
 UC8  C11  C12  C13  120.21  3.000
 UC8  C21  C16  C17  118.87  3.000
 UC8  C17  C16  C15  124.03  3.000
 UC8  C21  C16  C15  116.99  3.000
 UC8  H12  C19  H11  108.32  3.000
 UC8  H12  C19  H10  108.43  3.000
 UC8  H11  C19  H10  108.36  3.000
 UC8  H12  C19  N18  111.94  3.000
 UC8  H11  C19  N18  111.33  3.000
 UC8  H10  C19  N18  108.36  3.000
 UC8  C28  C23  C24  118.97  3.000
 UC8  C24  C23  C22  120.40  3.000
 UC8  C28  C23  C22  120.59  3.000
 UC8  H13  C25  C26  120.18  3.000
 UC8  H13  C25  C24  119.71  3.000
 UC8  C26  C25  C24  120.10  3.000
 UC8  H14  C27  C28  119.69  3.000
 UC8  H14  C27  C26  120.08  3.000
 UC8  C28  C27  C26  120.24  3.000
 UC8  H15  C29  C30  119.32  3.000
 UC8  H15  C29  C12  120.13  3.000
 UC8  C30  C29  C12  120.53  3.000
 UC8  H16  C30  C29  119.28  3.000
 UC8  H16  C30  C09  119.65  3.000
 UC8  C29  C30  C09  121.07  3.000
 UC8  C15  N14  C13  119.77  3.000
 UC8  H17  N18  C19  117.71  3.000
 UC8  H17  N18  C17  120.06  3.000
 UC8  C19  N18  C17  121.91  3.000
 UC8  O01  C02  N44  126.75  3.000
 UC8  O01  C02  N03  127.37  3.000
 UC8  N44  C02  N03  105.88  3.000
 UC8  H18  C04  N03  105.60  3.000
 UC8  H18  C04  C32  107.18  3.000
 UC8  N03  C04  C32  113.00  3.000
 UC8  H18  C04  C05  107.27  3.000
 UC8  C32  C04  C05  110.54  3.000
 UC8  N03  C04  C05  112.79  3.000
 UC8  H20  C05  H19  107.75  3.000
 UC8  H20  C05  C06  109.51  3.000
 UC8  H19  C05  C06  109.43  3.000
 UC8  H20  C05  C04  110.06  3.000
 UC8  H19  C05  C04  110.24  3.000
 UC8  C06  C05  C04  109.81  3.000
 UC8  H22  C06  H21  106.76  3.000
 UC8  H22  C06  N07  111.38  3.000
 UC8  H21  C06  N07  108.79  3.000
 UC8  H22  C06  C05  109.29  3.000
 UC8  H21  C06  C05  109.36  3.000
 UC8  N07  C06  C05  111.14  3.000
 UC8  H24  C31  H23  106.65  3.000
 UC8  H24  C31  N07  109.15  3.000
 UC8  H23  C31  N07  110.99  3.000
 UC8  H24  C31  C32  109.10  3.000
 UC8  H23  C31  C32  109.65  3.000
 UC8  N07  C31  C32  111.17  3.000
 UC8  H26  C32  H25  107.78  3.000
 UC8  H26  C32  C31  109.25  3.000
 UC8  H25  C32  C31  109.51  3.000
 UC8  H26  C32  C04  110.39  3.000
 UC8  H25  C32  C04  110.08  3.000
 UC8  C31  C32  C04  109.79  3.000
 UC8  N03  C33  C43  107.22  3.000
 UC8  N03  C33  C34  131.83  3.000
 UC8  C43  C33  C34  120.95  3.000
 UC8  H27  C34  C35  120.00  3.000
 UC8  H27  C34  C33  121.87  3.000
 UC8  C35  C34  C33  118.13  3.000
 UC8  N36  C35  C41  122.02  3.000
 UC8  N36  C35  C34  117.28  3.000
 UC8  C41  C35  C34  120.67  3.000
 UC8  H29  C38  H28  105.54  3.000
 UC8  H29  C38  C39  110.02  3.000
 UC8  H28  C38  C39  110.46  3.000
 UC8  H29  C38  C37  107.22  3.000
 UC8  H28  C38  C37  109.81  3.000
 UC8  C39  C38  C37  113.43  3.000
 UC8  H32  C39  H31  107.97  3.000
 UC8  H32  C39  H30  107.67  3.000
 UC8  H31  C39  H30  107.70  3.000
 UC8  H32  C39  C38  111.65  3.000
 UC8  H31  C39  C38  111.73  3.000
 UC8  H30  C39  C38  109.95  3.000
 UC8  H33  C41  C42  118.83  3.000
 UC8  H33  C41  C35  120.34  3.000
 UC8  C42  C41  C35  120.82  3.000
 UC8  H34  C42  C43  121.28  3.000
 UC8  H34  C42  C41  120.47  3.000
 UC8  C43  C42  C41  118.25  3.000
 UC8  N44  C43  C42  132.41  3.000
 UC8  N44  C43  C33  106.42  3.000
 UC8  C42  C43  C33  121.17  3.000
 UC8  C33  N03  C04  125.46  3.000
 UC8  C04  N03  C02  124.88  3.000
 UC8  C33  N03  C02  109.65  3.000
 UC8  C31  N07  C06  111.01  3.000
 UC8  C31  N07  C08  111.87  3.000
 UC8  C06  N07  C08  111.53  3.000
 UC8  H36  N36  C37  116.67  3.000
 UC8  H36  N36  C35  115.84  3.000
 UC8  C37  N36  C35  127.09  3.000
 UC8  H37  N44  C43  126.10  3.000
 UC8  H37  N44  C02  123.06  3.000
 UC8  C43  N44  C02  110.84  3.000
 UC8  O20  C17  N18  122.74  3.000
 UC8  O20  C17  C16  120.70  3.000
 UC8  N18  C17  C16  116.57  3.000
 UC8  H8   C08  H7   105.86  3.000
 UC8  H8   C08  N07  112.19  3.000
 UC8  H7   C08  N07  107.85  3.000
 UC8  H8   C08  C09  109.16  3.000
 UC8  H7   C08  C09  108.01  3.000
 UC8  N07  C08  C09  113.40  3.000
 UC8  O40  C37  N36  123.50  3.000
 UC8  O40  C37  C38  122.85  3.000
 UC8  N36  C37  C38  113.64  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
 UC8  CONST_01   C29  C30  C09  C10     0.00   0.0  0
 UC8  CONST_02   C29  C12  C11  C10     0.00   0.0  0
 UC8  CONST_03   C13  C12  C11  C10   180.00   0.0  0
 UC8  CONST_04   C30  C29  C12  C13   180.00   0.0  0
 UC8  CONST_05   C16  C15  N14  C13     0.00   0.0  0
 UC8  CONST_08   C16  C21  C22  C13     0.00   0.0  0
 UC8  CONST_09   C12  C13  N14  C15   180.00   0.0  0
 UC8  CONST_10   C22  C13  N14  C15     0.00   0.0  0
 UC8  CONST_11   C22  C21  C16  C15     0.00   0.0  0
 UC8  CONST_12   C12  C13  C22  C21   180.00   0.0  0
 UC8  CONST_13   N14  C13  C22  C21     0.00   0.0  0
 UC8  CONST_16   N14  C15  C16  C21     0.00   0.0  0
 UC8  CONST_19   C27  C28  C23  C22   180.00   0.0  0
 UC8  CONST_20   C25  C24  C23  C22   180.00   0.0  0
 UC8  CONST_21   C27  C28  C23  C24     0.00   0.0  0
 UC8  CONST_22   C27  C26  C25  C24     0.00   0.0  0
 UC8  CONST_23   C23  C28  C27  C26     0.00   0.0  0
 UC8  CONST_24   C23  C24  C25  C26     0.00   0.0  0
 UC8  CONST_25   C25  C26  C27  C28     0.00   0.0  0
 UC8  CONST_26   C25  C24  C23  C28     0.00   0.0  0
 UC8  CONST_27   C12  C11  C10  C09     0.00   0.0  0
 UC8  CONST_28   C12  C29  C30  C09     0.00   0.0  0
 UC8  CONST_29   C30  C09  C10  C11     0.00   0.0  0
 UC8  CONST_30   C30  C29  C12  C11     0.00   0.0  0
 UC8  CONST_32   C23  C22  C13  C12     0.00   0.0  0
 UC8  CONST_33   C23  C22  C21  C16   180.00   0.0  0
 UC8  CONST_34   N14  C13  C22  C23   180.00   0.0  0
 UC8  CONST_36   C41  C42  C43  C33     0.00   0.0  0
 UC8  CONST_37   C41  C35  C34  C33     0.00   0.0  0
 UC8  CONST_38   C42  C41  C35  C34     0.00   0.0  0
 UC8  CONST_39   C42  C43  C33  C34     0.00   0.0  0
 UC8  CONST_40   C43  C42  C41  C35     0.00   0.0  0
 UC8  CONST_41   C43  C33  C34  C35     0.00   0.0  0
 UC8  CONST_42   C33  C43  N44  C02     0.00   0.0  0
 UC8  CONST_43   C43  C33  N03  C02     0.00   0.0  0
 UC8  CONST_44   N44  C02  N03  C04   180.00   0.0  0
 UC8  CONST_45   C43  C33  N03  C04   180.00   0.0  0
 UC8  CONST_46   N44  C02  N03  C33     0.00   0.0  0
 UC8  CONST_47   N03  C02  N44  C43     0.00   0.0  0
 UC8  CONST_48   N44  C43  C33  N03     0.00   0.0  0
 UC8  CONST_49   N14  C15  C16  C17   180.00   0.0  0
 UC8  CONST_50   C22  C21  C16  C17   180.00   0.0  0
 UC8  CONST_51   C11  C10  C09  C08   180.00   0.0  0
 UC8  CONST_52   C29  C30  C09  C08   180.00   0.0  0
 UC8  CONST_53   N36  C35  C34  C33   180.00   0.0  0
 UC8  CONST_54   N36  C35  C41  C42   180.00   0.0  0
 UC8  CONST_55   O01  C02  N03  C04     0.00   0.0  0
 UC8  CONST_56   O01  C02  N03  C33   180.00   0.0  0
 UC8  CONST_57   O01  C02  N44  C43   180.00   0.0  0
 UC8  CONST_58   H16  C30  C09  C10   180.00   0.0  0
 UC8  CONST_59   H9   C11  C12  C13     0.00   0.0  0
 UC8  CONST_60   H15  C29  C12  C13     0.00   0.0  0
 UC8  CONST_61   H2   C15  N14  C13   180.00   0.0  0
 UC8  CONST_62   H3   C21  C22  C13   180.00   0.0  0
 UC8  CONST_63   H3   C21  C16  C15   180.00   0.0  0
 UC8  CONST_64   H2   C15  C16  C21   180.00   0.0  0
 UC8  CONST_65   H6   C28  C23  C22     0.00   0.0  0
 UC8  CONST_66   H4   C24  C23  C22     0.00   0.0  0
 UC8  CONST_67   H6   C28  C23  C24   180.00   0.0  0
 UC8  CONST_68   H5   C26  C25  C24   180.00   0.0  0
 UC8  CONST_69   H6   C28  C27  C26   180.00   0.0  0
 UC8  CONST_70   H4   C24  C25  C26   180.00   0.0  0
 UC8  CONST_71   H5   C26  C27  C28   180.00   0.0  0
 UC8  CONST_72   H4   C24  C23  C28   180.00   0.0  0
 UC8  CONST_73   H9   C11  C10  C09   180.00   0.0  0
 UC8  CONST_74   H15  C29  C30  C09   180.00   0.0  0
 UC8  CONST_75   H15  C29  C12  C11   180.00   0.0  0
 UC8  CONST_76   H1   C10  C11  C12   180.00   0.0  0
 UC8  CONST_77   H16  C30  C29  C12   180.00   0.0  0
 UC8  CONST_78   H14  C27  C28  C23   180.00   0.0  0
 UC8  CONST_79   H3   C21  C22  C23     0.00   0.0  0
 UC8  CONST_80   H13  C25  C24  C23   180.00   0.0  0
 UC8  CONST_81   H14  C27  C26  C25   180.00   0.0  0
 UC8  CONST_82   H13  C25  C26  C27   180.00   0.0  0
 UC8  CONST_83   H9   C11  C12  C29   180.00   0.0  0
 UC8  CONST_84   H1   C10  C09  C30   180.00   0.0  0
 UC8  CONST_85   H34  C42  C43  C33   180.00   0.0  0
 UC8  CONST_86   H33  C41  C35  C34   180.00   0.0  0
 UC8  CONST_87   H34  C42  C41  C35   180.00   0.0  0
 UC8  CONST_88   H27  C34  C35  C41   180.00   0.0  0
 UC8  CONST_89   H33  C41  C42  C43   180.00   0.0  0
 UC8  CONST_90   H27  C34  C33  C43   180.00   0.0  0
 UC8  CONST_91   H27  C34  C33  N03     0.00   0.0  0
 UC8  CONST_92   H34  C42  C43  N44     0.00   0.0  0
 UC8  CONST_93   H37  N44  C43  C33   180.00   0.0  0
 UC8  CONST_94   H37  N44  C02  N03   180.00   0.0  0
 UC8  CONST_99   H37  N44  C02  O01     0.00   0.0  0
 UC8  CONST_100  C19  N18  C17  C16   180.00   0.0  0
 UC8  CONST_101  O40  C37  N36  C35     0.00   0.0  0
 UC8  CONST_102  C38  C37  N36  C35   180.00   0.0  0
 UC8  CONST_103  H17  N18  C17  C16     0.00   0.0  0
 UC8  CONST_104  O20  C17  N18  C19     0.00   0.0  0
 UC8  CONST_105  H17  N18  C17  O20   180.00   0.0  0
 UC8  CONST_106  H36  N36  C37  C38     0.00   0.0  0
 UC8  CONST_107  H36  N36  C37  O40   180.00   0.0  0
 UC8  Var_01     N07  C06  C05  C04    57.01  30.0  1
 UC8  Var_02     N07  C31  C32  C04   -56.96  30.0  1
 UC8  Var_03     C31  N07  C06  C05   -60.45  30.0  1
 UC8  Var_04     C32  C31  N07  C06    60.44  30.0  1
 UC8  Var_05     N07  C08  C09  C10    37.75  30.0  1
 UC8  Var_06     C05  C06  N07  C08   174.07  30.0  1
 UC8  Var_07     C32  C31  N07  C08  -174.27  30.0  1
 UC8  Var_08     C06  N07  C08  C09  -165.15  30.0  1
 UC8  Var_09     C31  N07  C08  C09    69.84  30.0  1
 UC8  Var_10     N07  C08  C09  C30  -144.77  30.0  1
 UC8  Var_11     H21  C06  C05  C04   177.14  30.0  1
 UC8  Var_12     H22  C06  C05  C04   -66.32  30.0  1
 UC8  Var_13     H23  C31  C32  C04    66.15  30.0  1
 UC8  Var_14     H24  C31  C32  C04  -177.38  30.0  1
 UC8  Var_15     H23  C31  N07  C06   -61.90  30.0  1
 UC8  Var_16     H24  C31  N07  C06  -179.16  30.0  1
 UC8  Var_17     H21  C06  N07  C31   179.09  30.0  1
 UC8  Var_18     H22  C06  N07  C31    61.68  30.0  1
 UC8  Var_19     H19  C05  C06  N07   -64.13  30.0  1
 UC8  Var_20     H20  C05  C06  N07   177.97  30.0  1
 UC8  Var_21     H25  C32  C31  N07  -177.93  30.0  1
 UC8  Var_22     H26  C32  C31  N07    64.23  30.0  1
 UC8  Var_23     N18  C17  C16  C15   -25.88  30.0  2
 UC8  Var_24     O20  C17  C16  C15   154.16  30.0  2
 UC8  Var_25     N18  C17  C16  C21   158.00  30.0  2
 UC8  Var_26     O20  C17  C16  C21   -21.96  30.0  2
 UC8  Var_27     H7   C08  C09  C10   -81.72  30.0  1
 UC8  Var_28     H8   C08  C09  C10   163.63  30.0  1
 UC8  Var_29     H21  C06  N07  C08    53.61  30.0  1
 UC8  Var_30     H22  C06  N07  C08   -63.80  30.0  1
 UC8  Var_31     H23  C31  N07  C08    63.39  30.0  1
 UC8  Var_32     H24  C31  N07  C08   -53.88  30.0  1
 UC8  Var_33     H7   C08  C09  C30    95.76  30.0  1
 UC8  Var_34     H8   C08  C09  C30   -18.90  30.0  1
 UC8  Var_35     H7   C08  N07  C06   -45.60  30.0  3
 UC8  Var_36     H8   C08  N07  C06    70.60  30.0  3
 UC8  Var_37     H7   C08  N07  C31  -170.60  30.0  3
 UC8  Var_38     H8   C08  N07  C31   -54.41  30.0  3
 UC8  Var_39     N36  C37  C38  C39  -160.97  30.0  2
 UC8  Var_40     O40  C37  C38  C39    20.39  30.0  2
 UC8  Var_41     H10  C19  N18  C17  -177.46  30.0  3
 UC8  Var_42     H11  C19  N18  C17   -58.39  30.0  3
 UC8  Var_43     H12  C19  N18  C17    63.01  30.0  3
 UC8  Var_44     H30  C39  C38  C37  -179.12  30.0  3
 UC8  Var_45     H31  C39  C38  C37   -59.60  30.0  3
 UC8  Var_46     H32  C39  C38  C37    61.44  30.0  3
 UC8  Var_47     H28  C38  C37  N36   -36.84  30.0  3
 UC8  Var_48     H29  C38  C37  N36    77.36  30.0  3
 UC8  Var_49     H28  C38  C37  O40   144.52  30.0  3
 UC8  Var_50     H29  C38  C37  O40  -101.28  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
 UC8  chir_01  C04  N03  C05  C32  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
 UC8  plan-1  C10  0.020
 UC8  plan-1  C13  0.020
 UC8  plan-1  C09  0.020
 UC8  plan-1  C11  0.020
 UC8  plan-1  C12  0.020
 UC8  plan-1  C29  0.020
 UC8  plan-1  C30  0.020
 UC8  plan-1  H1   0.020
 UC8  plan-1  H9   0.020
 UC8  plan-1  H15  0.020
 UC8  plan-1  H16  0.020
 UC8  plan-1  C08  0.020
 UC8  plan-2  C02  0.020
 UC8  plan-2  C04  0.020
 UC8  plan-2  C33  0.020
 UC8  plan-2  C34  0.020
 UC8  plan-2  C35  0.020
 UC8  plan-2  C41  0.020
 UC8  plan-2  C42  0.020
 UC8  plan-2  C43  0.020
 UC8  plan-2  N03  0.020
 UC8  plan-2  N36  0.020
 UC8  plan-2  N44  0.020
 UC8  plan-2  H27  0.020
 UC8  plan-2  H33  0.020
 UC8  plan-2  H34  0.020
 UC8  plan-2  H37  0.020
 UC8  plan-2  O01  0.020
 UC8  plan-3  C13  0.020
 UC8  plan-3  C15  0.020
 UC8  plan-3  C21  0.020
 UC8  plan-3  C22  0.020
 UC8  plan-3  C12  0.020
 UC8  plan-3  C16  0.020
 UC8  plan-3  C23  0.020
 UC8  plan-3  N14  0.020
 UC8  plan-3  H2   0.020
 UC8  plan-3  H3   0.020
 UC8  plan-3  C17  0.020
 UC8  plan-4  C22  0.020
 UC8  plan-4  C24  0.020
 UC8  plan-4  C26  0.020
 UC8  plan-4  C28  0.020
 UC8  plan-4  C23  0.020
 UC8  plan-4  C25  0.020
 UC8  plan-4  C27  0.020
 UC8  plan-4  H4   0.020
 UC8  plan-4  H5   0.020
 UC8  plan-4  H6   0.020
 UC8  plan-4  H13  0.020
 UC8  plan-4  H14  0.020
 UC8  plan-5  C16  0.020
 UC8  plan-5  C19  0.020
 UC8  plan-5  N18  0.020
 UC8  plan-5  O20  0.020
 UC8  plan-5  H17  0.020
 UC8  plan-5  C17  0.020
 UC8  plan-6  C35  0.020
 UC8  plan-6  C38  0.020
 UC8  plan-6  N36  0.020
 UC8  plan-6  O40  0.020
 UC8  plan-6  H36  0.020
 UC8  plan-6  C37  0.020

