# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Wed Aug  3 11:25:12 2022
#   Inital geometry file: a 190 line input string
#   Ligand name: ~{N}-[3-[1-[[4-[5-(hydroxymethyl)-3-phenyl-pyridin-2-yl]phenyl]methyl]piperidin-4-yl]-2-oxidanylidene-1~{H}-benzimidazol-5-yl]propanamide
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CCC(=O)Nc1ccc2NC(=O)N(C3CCN(CC3)Cc4ccc(cc4)c5ncc(CO)cc5c6ccccc6)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
 UCE  UCE  "~{N}-[3-[1-[[4-[5-(hydroxymethyl)-3-phenyl-pyridin-2-yl]phenyl]methyl]piperidin-4-yl]-2-oxidanylidene-1~{H}-benzimidazol-5-yl]propanamide"
  ligand  77  42  .  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_UCE
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
 UCE  C10  C  CR16  0  -0.275   3.3951   2.8743  10.3071
 UCE  C13  C  CR6   0   0.193   3.0097   2.0483  13.9644
 UCE  C15  C  CR16  0  -0.113   1.1342   1.6354  15.2289
 UCE  C20  C  CR6   0   0.034   3.8444   1.4926  14.9480
 UCE  C21  C  CR6   0   0.013   5.3024   1.3161  14.7754
 UCE  C22  C  CR16  0  -0.292   6.1884   1.7939  15.7389
 UCE  C24  C  CR16  0  -0.263   8.0562   0.9272  14.4944
 UCE  C26  C  CR16  0  -0.282   5.8132   0.6325  13.6721
 UCE  C28  C  CR16  0  -0.297   5.0655   4.0736  11.5247
 UCE  C02  C  CR5   0   0.644   0.2117   5.3140   4.8016
 UCE  C04  C  CH1   0  -0.074   2.1221   5.5246   6.3783
 UCE  C05  C  CH2   0  -0.448   1.9585   6.0341   7.8180
 UCE  C06  C  CH2   0  -0.293   3.2801   5.9181   8.5762
 UCE  C09  C  CR6   0   0.082   4.4803   3.7482  10.3062
 UCE  C11  C  CR16  0  -0.274   2.9220   2.3324  11.4906
 UCE  C12  C  CR6   0   0.020   3.5326   2.6323  12.7082
 UCE  C16  C  CR6   0  -0.028   1.8675   1.1162  16.2873
 UCE  C19  C  CR16  0  -0.212   3.2425   1.0433  16.1161
 UCE  C23  C  CR16  0  -0.239   7.5566   1.6043  15.5979
 UCE  C25  C  CR16  0  -0.237   7.1787   0.4389  13.5336
 UCE  C27  C  CR16  0  -0.269   4.6049   3.5200  12.7100
 UCE  C29  C  CH2   0  -0.262   4.5305   4.9521   6.7697
 UCE  C30  C  CH2   0  -0.498   3.5512   5.7370   5.8892
 UCE  C31  C  CR56  0   0.361   0.9649   7.4205   5.1373
 UCE  C32  C  CR16  0  -0.438   1.6203   8.5709   5.5284
 UCE  C33  C  CR6   0   0.380   1.2022   9.7980   4.9946
 UCE  C36  C  CH2   0  -0.583   2.6600  13.1641   5.8878
 UCE  C37  C  CH3   0  -0.656   2.7732  14.5488   5.2761
 UCE  C39  C  CR16  0  -0.348   0.1428   9.8447   4.0849
 UCE  C40  C  CR16  0  -0.296  -0.5114   8.6773   3.6976
 UCE  C41  C  CR56  0   0.304  -0.0951   7.4762   4.2261
 UCE  N03  N  NR5   0  -0.611   1.1349   6.0912   5.4784
 UCE  N07  N  NT    0  -0.429   3.9994   4.7474   8.1101
 UCE  N14  N  N     0  -0.414   1.6897   2.0882  14.1131
 UCE  N34  N  NH1   0  -0.751   1.9086  10.9266   5.4333
 UCE  N42  N  NR15  0  -0.752  -0.5280   6.1808   4.0452
 UCE  O18  O  OH1   0  -0.662  -0.1386   0.4723  17.3900
 UCE  O38  O  O     0  -0.467   0.9160  12.6446   4.3177
 UCE  H1   H  HCR6  0   0.243   2.9132   2.6205   9.3713
 UCE  H2   H  HCR6  0   0.260   0.0538   1.6946  15.2780
 UCE  H3   H  HCH2  0   0.218   1.7356  -0.2880  17.8741
 UCE  H4   H  HCH2  0   0.225   1.4613   1.3795  18.3530
 UCE  H5   H  HCR6  0   0.253   5.8077   2.3319  16.5989
 UCE  H6   H  HCR6  0   0.256   9.1224   0.7780  14.3838
 UCE  H7   H  HCR6  0   0.252   5.1383   0.2412  12.9211
 UCE  H8   H  HCR6  0   0.247   5.8926   4.7734  11.5522
 UCE  H9   H  HCH1  0   0.271   1.9269   4.4524   6.3711
 UCE  H10  H  HCH2  0   0.239   1.6215   7.0718   7.8377
 UCE  H11  H  HCH2  0   0.244   1.1853   5.4455   8.3149
 UCE  H12  H  HCH2  0   0.207   3.8810   6.8358   8.4621
 UCE  H13  H  HCH2  0   0.251   3.0788   5.8194   9.6437
 UCE  H14  H  HCH2  0   0.253   5.5934   3.5062   8.5129
 UCE  H15  H  HCH2  0   0.213   5.7629   5.0932   9.2377
 UCE  H16  H  HCR6  0   0.245   2.0776   1.6548  11.4687
 UCE  H17  H  HCR6  0   0.263   3.8574   0.5977  16.8910
 UCE  H18  H  HCR6  0   0.255   8.2317   1.9888  16.3515
 UCE  H19  H  HCR6  0   0.255   7.5591  -0.0984  12.6744
 UCE  H20  H  HCR6  0   0.253   5.0776   3.7992  13.6430
 UCE  H21  H  HCH2  0   0.235   4.7321   3.9715   6.3297
 UCE  H22  H  HCH2  0   0.206   5.4906   5.4915   6.7939
 UCE  H23  H  HCH2  0   0.260   3.6486   5.4140   4.8517
 UCE  H24  H  HCH2  0   0.242   3.8054   6.7984   5.9106
 UCE  H25  H  HCR6  0   0.282   2.4404   8.5434   6.2336
 UCE  H26  H  HCH2  0   0.260   3.6480  12.7059   5.9796
 UCE  H27  H  HCH2  0   0.274   2.2737  13.2369   6.9099
 UCE  H28  H  HCH3  0   0.235   3.4430  15.1645   5.8751
 UCE  H29  H  HCH3  0   0.229   3.1756  14.5097   4.2641
 UCE  H30  H  HCH3  0   0.229   1.8091  15.0531   5.2352
 UCE  H31  H  HCR6  0   0.279  -0.1827  10.7833   3.6704
 UCE  H32  H  HCR6  0   0.268  -1.3308   8.7250   2.9925
 UCE  H34  H  HNH1  0   0.416   2.6413  10.7322   6.0996
 UCE  H35  H  HNR5  0   0.415  -1.2836   5.8855   3.4477
 UCE  H36  H  HOH1  0   0.461  -0.5266   0.2516  18.2414
 UCE  C17  C  CH2   0  -0.188   1.2420   0.6436  17.5676
 UCE  C08  C  CH2   0  -0.322   5.0298   4.2989   9.0173
 UCE  O01  O  O     0  -0.494   0.0874   4.1048   4.8692
 UCE  C35  C  C     0   0.544   1.7381  12.2375   5.1189

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
 UCE  C37  C36  single    1.518  0.020  1.518
 UCE  C36  C35  single    1.516  0.020  1.516
 UCE  C39  C40  aromatic  1.393  0.020  1.393
 UCE  C39  C33  aromatic  1.397  0.020  1.397
 UCE  N34  C35  single    1.359  0.020  1.359
 UCE  N34  C33  single    1.402  0.020  1.402
 UCE  C40  C41  aromatic  1.377  0.020  1.377
 UCE  C35  O38  double    1.218  0.020  1.218
 UCE  C33  C32  aromatic  1.402  0.020  1.402
 UCE  C41  N42  single    1.378  0.020  1.378
 UCE  C41  C31  aromatic  1.399  0.020  1.399
 UCE  C32  C31  aromatic  1.381  0.020  1.381
 UCE  N42  C02  single    1.368  0.020  1.368
 UCE  C31  N03  single    1.383  0.020  1.383
 UCE  C02  N03  single    1.384  0.020  1.384
 UCE  C02  O01  double    1.217  0.020  1.217
 UCE  N03  C04  single    1.451  0.020  1.451
 UCE  C04  C30  single    1.525  0.020  1.525
 UCE  C04  C05  single    1.536  0.020  1.536
 UCE  C30  C29  single    1.533  0.020  1.533
 UCE  C29  N07  single    1.456  0.020  1.456
 UCE  C05  C06  single    1.528  0.020  1.528
 UCE  N07  C06  single    1.451  0.020  1.451
 UCE  N07  C08  single    1.444  0.020  1.444
 UCE  C08  C09  single    1.505  0.020  1.505
 UCE  C10  C09  aromatic  1.393  0.020  1.393
 UCE  C10  C11  aromatic  1.385  0.020  1.385
 UCE  C09  C28  aromatic  1.390  0.020  1.390
 UCE  C11  C12  aromatic  1.395  0.020  1.395
 UCE  C28  C27  aromatic  1.387  0.020  1.387
 UCE  C12  C27  aromatic  1.392  0.020  1.392
 UCE  C12  C13  single    1.481  0.020  1.481
 UCE  C26  C25  aromatic  1.386  0.020  1.386
 UCE  C26  C21  aromatic  1.395  0.020  1.395
 UCE  C25  C24  aromatic  1.390  0.020  1.390
 UCE  C13  N14  aromatic  1.329  0.020  1.329
 UCE  C13  C20  aromatic  1.405  0.020  1.405
 UCE  N14  C15  aromatic  1.326  0.020  1.326
 UCE  C20  C21  single    1.479  0.020  1.479
 UCE  C20  C19  aromatic  1.389  0.020  1.389
 UCE  C21  C22  aromatic  1.393  0.020  1.393
 UCE  C24  C23  aromatic  1.388  0.020  1.388
 UCE  C15  C16  aromatic  1.388  0.020  1.388
 UCE  C19  C16  aromatic  1.388  0.020  1.388
 UCE  C16  C17  single    1.501  0.020  1.501
 UCE  C22  C23  aromatic  1.388  0.020  1.388
 UCE  O18  C17  single    1.402  0.020  1.402
 UCE  C10  H1   single    0.930  0.020  1.080
 UCE  C15  H2   single    0.930  0.020  1.080
 UCE  C17  H3   single    0.970  0.020  1.090
 UCE  C17  H4   single    0.970  0.020  1.090
 UCE  C22  H5   single    0.930  0.020  1.080
 UCE  C24  H6   single    0.930  0.020  1.080
 UCE  C26  H7   single    0.930  0.020  1.080
 UCE  C28  H8   single    0.930  0.020  1.080
 UCE  C04  H9   single    0.970  0.020  1.090
 UCE  C05  H10  single    0.970  0.020  1.090
 UCE  C05  H11  single    0.970  0.020  1.090
 UCE  C06  H12  single    0.970  0.020  1.090
 UCE  C06  H13  single    0.970  0.020  1.090
 UCE  C08  H14  single    0.970  0.020  1.090
 UCE  C08  H15  single    0.970  0.020  1.090
 UCE  C11  H16  single    0.930  0.020  1.080
 UCE  C19  H17  single    0.930  0.020  1.080
 UCE  C23  H18  single    0.930  0.020  1.080
 UCE  C25  H19  single    0.930  0.020  1.080
 UCE  C27  H20  single    0.930  0.020  1.080
 UCE  C29  H21  single    0.970  0.020  1.090
 UCE  C29  H22  single    0.970  0.020  1.090
 UCE  C30  H23  single    0.970  0.020  1.090
 UCE  C30  H24  single    0.970  0.020  1.090
 UCE  C32  H25  single    0.930  0.020  1.080
 UCE  C36  H26  single    0.970  0.020  1.090
 UCE  C36  H27  single    0.970  0.020  1.090
 UCE  C37  H28  single    0.970  0.020  1.090
 UCE  C37  H29  single    0.970  0.020  1.090
 UCE  C37  H30  single    0.970  0.020  1.090
 UCE  C39  H31  single    0.930  0.020  1.080
 UCE  C40  H32  single    0.930  0.020  1.080
 UCE  N34  H34  single    0.860  0.020  1.020
 UCE  N42  H35  single    0.860  0.020  1.020
 UCE  O18  H36  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
 UCE  H1   C10  C11  119.65  3.000
 UCE  H1   C10  C09  119.55  3.000
 UCE  C11  C10  C09  120.80  3.000
 UCE  N14  C13  C12  115.71  3.000
 UCE  N14  C13  C20  121.59  3.000
 UCE  C12  C13  C20  122.70  3.000
 UCE  H2   C15  N14  115.93  3.000
 UCE  H2   C15  C16  120.85  3.000
 UCE  N14  C15  C16  123.22  3.000
 UCE  C19  C20  C21  119.13  3.000
 UCE  C19  C20  C13  117.35  3.000
 UCE  C21  C20  C13  123.47  3.000
 UCE  C26  C21  C22  118.82  3.000
 UCE  C22  C21  C20  120.35  3.000
 UCE  C26  C21  C20  120.79  3.000
 UCE  H5   C22  C23  119.64  3.000
 UCE  H5   C22  C21  119.72  3.000
 UCE  C23  C22  C21  120.64  3.000
 UCE  H6   C24  C25  120.19  3.000
 UCE  H6   C24  C23  120.21  3.000
 UCE  C25  C24  C23  119.59  3.000
 UCE  H7   C26  C25  119.61  3.000
 UCE  H7   C26  C21  119.83  3.000
 UCE  C25  C26  C21  120.55  3.000
 UCE  H8   C28  C27  119.31  3.000
 UCE  H8   C28  C09  119.64  3.000
 UCE  C27  C28  C09  121.05  3.000
 UCE  O01  C02  N42  127.22  3.000
 UCE  O01  C02  N03  126.79  3.000
 UCE  N42  C02  N03  105.99  3.000
 UCE  H9   C04  N03  104.96  3.000
 UCE  H9   C04  C30  107.61  3.000
 UCE  N03  C04  C30  112.60  3.000
 UCE  H9   C04  C05  108.27  3.000
 UCE  C30  C04  C05  110.74  3.000
 UCE  N03  C04  C05  112.29  3.000
 UCE  H11  C05  H10  106.61  3.000
 UCE  H11  C05  C06  110.23  3.000
 UCE  H10  C05  C06  109.28  3.000
 UCE  H11  C05  C04  108.87  3.000
 UCE  H10  C05  C04  111.43  3.000
 UCE  C06  C05  C04  110.36  3.000
 UCE  H13  C06  H12  106.09  3.000
 UCE  H13  C06  N07  109.44  3.000
 UCE  H12  C06  N07  111.59  3.000
 UCE  H13  C06  C05  109.45  3.000
 UCE  H12  C06  C05  110.90  3.000
 UCE  N07  C06  C05  109.30  3.000
 UCE  C08  C09  C28  120.73  3.000
 UCE  C28  C09  C10  118.30  3.000
 UCE  C08  C09  C10  120.95  3.000
 UCE  H16  C11  C12  119.57  3.000
 UCE  H16  C11  C10  119.60  3.000
 UCE  C12  C11  C10  120.82  3.000
 UCE  C27  C12  C11  118.39  3.000
 UCE  C27  C12  C13  121.50  3.000
 UCE  C11  C12  C13  120.08  3.000
 UCE  C19  C16  C17  120.11  3.000
 UCE  C17  C16  C15  123.21  3.000
 UCE  C19  C16  C15  116.68  3.000
 UCE  H17  C19  C16  119.67  3.000
 UCE  H17  C19  C20  119.21  3.000
 UCE  C16  C19  C20  121.09  3.000
 UCE  H18  C23  C24  120.16  3.000
 UCE  H18  C23  C22  119.70  3.000
 UCE  C24  C23  C22  120.14  3.000
 UCE  H19  C25  C26  119.66  3.000
 UCE  H19  C25  C24  120.09  3.000
 UCE  C26  C25  C24  120.25  3.000
 UCE  H20  C27  C12  120.13  3.000
 UCE  H20  C27  C28  119.25  3.000
 UCE  C12  C27  C28  120.62  3.000
 UCE  H22  C29  H21  106.70  3.000
 UCE  H22  C29  N07  111.50  3.000
 UCE  H21  C29  N07  108.15  3.000
 UCE  H22  C29  C30  108.58  3.000
 UCE  H21  C29  C30  110.23  3.000
 UCE  N07  C29  C30  111.57  3.000
 UCE  H24  C30  H23  106.60  3.000
 UCE  H24  C30  C29  109.75  3.000
 UCE  H23  C30  C29  109.73  3.000
 UCE  H24  C30  C04  110.32  3.000
 UCE  H23  C30  C04  110.32  3.000
 UCE  C29  C30  C04  110.07  3.000
 UCE  N03  C31  C41  106.99  3.000
 UCE  N03  C31  C32  132.28  3.000
 UCE  C41  C31  C32  120.73  3.000
 UCE  H25  C32  C33  119.76  3.000
 UCE  H25  C32  C31  121.55  3.000
 UCE  C33  C32  C31  118.68  3.000
 UCE  N34  C33  C39  123.98  3.000
 UCE  N34  C33  C32  115.80  3.000
 UCE  C39  C33  C32  120.22  3.000
 UCE  H27  C36  H26  105.57  3.000
 UCE  H27  C36  C37  109.99  3.000
 UCE  H26  C36  C37  110.42  3.000
 UCE  H27  C36  C35  107.42  3.000
 UCE  H26  C36  C35  109.63  3.000
 UCE  C37  C36  C35  113.48  3.000
 UCE  H30  C37  H29  107.98  3.000
 UCE  H30  C37  H28  107.66  3.000
 UCE  H29  C37  H28  107.69  3.000
 UCE  H30  C37  C36  111.81  3.000
 UCE  H29  C37  C36  111.65  3.000
 UCE  H28  C37  C36  109.87  3.000
 UCE  H31  C39  C40  118.80  3.000
 UCE  H31  C39  C33  120.61  3.000
 UCE  C40  C39  C33  120.60  3.000
 UCE  H32  C40  C41  121.18  3.000
 UCE  H32  C40  C39  119.98  3.000
 UCE  C41  C40  C39  118.84  3.000
 UCE  N42  C41  C40  132.44  3.000
 UCE  N42  C41  C31  106.63  3.000
 UCE  C40  C41  C31  120.93  3.000
 UCE  C31  N03  C04  127.73  3.000
 UCE  C04  N03  C02  122.55  3.000
 UCE  C31  N03  C02  109.71  3.000
 UCE  C29  N07  C08  111.20  3.000
 UCE  C08  N07  C06  113.74  3.000
 UCE  C29  N07  C06  111.29  3.000
 UCE  C15  N14  C13  119.99  3.000
 UCE  H34  N34  C35  115.45  3.000
 UCE  H34  N34  C33  114.67  3.000
 UCE  C35  N34  C33  129.87  3.000
 UCE  H35  N42  C41  126.09  3.000
 UCE  H35  N42  C02  123.22  3.000
 UCE  C41  N42  C02  110.69  3.000
 UCE  H36  O18  C17  108.25  3.000
 UCE  H4   C17  H3   106.21  3.000
 UCE  H4   C17  O18  111.65  3.000
 UCE  H3   C17  O18  111.98  3.000
 UCE  H4   C17  C16  108.40  3.000
 UCE  H3   C17  C16  108.53  3.000
 UCE  O18  C17  C16  109.91  3.000
 UCE  H15  C08  H14  105.73  3.000
 UCE  H15  C08  N07  112.09  3.000
 UCE  H14  C08  N07  107.61  3.000
 UCE  H15  C08  C09  109.56  3.000
 UCE  H14  C08  C09  108.50  3.000
 UCE  N07  C08  C09  113.01  3.000
 UCE  O38  C35  N34  124.01  3.000
 UCE  O38  C35  C36  122.66  3.000
 UCE  N34  C35  C36  113.32  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
 UCE  CONST_01   C27  C28  C09  C10     0.00   0.0  0
 UCE  CONST_02   C27  C12  C11  C10     0.00   0.0  0
 UCE  CONST_03   C13  C12  C11  C10   180.00   0.0  0
 UCE  CONST_04   C28  C27  C12  C13   180.00   0.0  0
 UCE  CONST_05   C16  C15  N14  C13     0.00   0.0  0
 UCE  CONST_08   C16  C19  C20  C13     0.00   0.0  0
 UCE  CONST_09   C12  C13  N14  C15   180.00   0.0  0
 UCE  CONST_10   C20  C13  N14  C15     0.00   0.0  0
 UCE  CONST_11   C20  C19  C16  C15     0.00   0.0  0
 UCE  CONST_14   C25  C26  C21  C20   180.00   0.0  0
 UCE  CONST_15   C23  C22  C21  C20   180.00   0.0  0
 UCE  CONST_16   C24  C25  C26  C21     0.00   0.0  0
 UCE  CONST_17   C12  C13  C20  C21     0.00   0.0  0
 UCE  CONST_18   N14  C13  C20  C21   180.00   0.0  0
 UCE  CONST_19   C16  C19  C20  C21   180.00   0.0  0
 UCE  CONST_20   C24  C23  C22  C21     0.00   0.0  0
 UCE  CONST_21   C25  C26  C21  C22     0.00   0.0  0
 UCE  CONST_23   C25  C24  C23  C22     0.00   0.0  0
 UCE  CONST_24   C23  C24  C25  C26     0.00   0.0  0
 UCE  CONST_26   C23  C22  C21  C26     0.00   0.0  0
 UCE  CONST_27   C11  C10  C09  C28     0.00   0.0  0
 UCE  CONST_28   C11  C12  C27  C28     0.00   0.0  0
 UCE  CONST_29   C12  C11  C10  C09     0.00   0.0  0
 UCE  CONST_30   C12  C27  C28  C09     0.00   0.0  0
 UCE  CONST_32   C19  C20  C13  C12   180.00   0.0  0
 UCE  CONST_33   N14  C13  C20  C19     0.00   0.0  0
 UCE  CONST_34   N14  C15  C16  C19     0.00   0.0  0
 UCE  CONST_36   C39  C40  C41  C31     0.00   0.0  0
 UCE  CONST_37   C39  C33  C32  C31     0.00   0.0  0
 UCE  CONST_38   C40  C39  C33  C32     0.00   0.0  0
 UCE  CONST_39   C40  C41  C31  C32     0.00   0.0  0
 UCE  CONST_40   C41  C40  C39  C33     0.00   0.0  0
 UCE  CONST_41   C41  C31  C32  C33     0.00   0.0  0
 UCE  CONST_42   C31  C41  N42  C02     0.00   0.0  0
 UCE  CONST_43   C41  C31  N03  C02     0.00   0.0  0
 UCE  CONST_44   C41  C31  N03  C04   180.00   0.0  0
 UCE  CONST_45   N42  C02  N03  C04   180.00   0.0  0
 UCE  CONST_46   N42  C02  N03  C31     0.00   0.0  0
 UCE  CONST_47   N03  C02  N42  C41     0.00   0.0  0
 UCE  CONST_48   N42  C41  C31  N03     0.00   0.0  0
 UCE  CONST_49   N14  C15  C16  C17   180.00   0.0  0
 UCE  CONST_50   C20  C19  C16  C17   180.00   0.0  0
 UCE  CONST_51   C11  C10  C09  C08   180.00   0.0  0
 UCE  CONST_52   C27  C28  C09  C08   180.00   0.0  0
 UCE  CONST_53   N34  C33  C32  C31   180.00   0.0  0
 UCE  CONST_54   N34  C33  C39  C40   180.00   0.0  0
 UCE  CONST_55   O01  C02  N03  C04     0.00   0.0  0
 UCE  CONST_56   O01  C02  N03  C31   180.00   0.0  0
 UCE  CONST_57   O01  C02  N42  C41   180.00   0.0  0
 UCE  CONST_58   H8   C28  C09  C10   180.00   0.0  0
 UCE  CONST_59   H16  C11  C12  C13     0.00   0.0  0
 UCE  CONST_60   H20  C27  C12  C13     0.00   0.0  0
 UCE  CONST_61   H2   C15  N14  C13   180.00   0.0  0
 UCE  CONST_62   H17  C19  C20  C13   180.00   0.0  0
 UCE  CONST_63   H17  C19  C16  C15   180.00   0.0  0
 UCE  CONST_64   H7   C26  C21  C20     0.00   0.0  0
 UCE  CONST_65   H5   C22  C21  C20     0.00   0.0  0
 UCE  CONST_66   H19  C25  C26  C21   180.00   0.0  0
 UCE  CONST_67   H17  C19  C20  C21     0.00   0.0  0
 UCE  CONST_68   H18  C23  C22  C21   180.00   0.0  0
 UCE  CONST_69   H7   C26  C21  C22   180.00   0.0  0
 UCE  CONST_70   H6   C24  C23  C22   180.00   0.0  0
 UCE  CONST_71   H7   C26  C25  C24   180.00   0.0  0
 UCE  CONST_72   H5   C22  C23  C24   180.00   0.0  0
 UCE  CONST_73   H6   C24  C25  C26   180.00   0.0  0
 UCE  CONST_74   H5   C22  C21  C26   180.00   0.0  0
 UCE  CONST_75   H1   C10  C09  C28   180.00   0.0  0
 UCE  CONST_76   H16  C11  C10  C09   180.00   0.0  0
 UCE  CONST_77   H20  C27  C28  C09   180.00   0.0  0
 UCE  CONST_78   H20  C27  C12  C11   180.00   0.0  0
 UCE  CONST_79   H1   C10  C11  C12   180.00   0.0  0
 UCE  CONST_80   H8   C28  C27  C12   180.00   0.0  0
 UCE  CONST_81   H2   C15  C16  C19   180.00   0.0  0
 UCE  CONST_82   H19  C25  C24  C23   180.00   0.0  0
 UCE  CONST_83   H18  C23  C24  C25   180.00   0.0  0
 UCE  CONST_84   H16  C11  C12  C27   180.00   0.0  0
 UCE  CONST_85   H32  C40  C41  C31   180.00   0.0  0
 UCE  CONST_86   H31  C39  C33  C32   180.00   0.0  0
 UCE  CONST_87   H32  C40  C39  C33   180.00   0.0  0
 UCE  CONST_88   H25  C32  C33  C39   180.00   0.0  0
 UCE  CONST_89   H31  C39  C40  C41   180.00   0.0  0
 UCE  CONST_90   H25  C32  C31  C41   180.00   0.0  0
 UCE  CONST_91   H25  C32  C31  N03     0.00   0.0  0
 UCE  CONST_92   H32  C40  C41  N42     0.00   0.0  0
 UCE  CONST_93   H35  N42  C41  C31   180.00   0.0  0
 UCE  CONST_94   H35  N42  C02  N03   180.00   0.0  0
 UCE  CONST_95   C35  N34  C33  C32   180.00   0.0  0
 UCE  CONST_96   C39  C33  N34  C35     0.00   0.0  0
 UCE  CONST_97   H34  N34  C33  C32     0.00   0.0  0
 UCE  CONST_98   H34  N34  C33  C39   180.00   0.0  0
 UCE  CONST_99   H35  N42  C02  O01     0.00   0.0  0
 UCE  CONST_100  C36  C35  N34  C33   180.00   0.0  0
 UCE  CONST_101  O38  C35  N34  C33     0.00   0.0  0
 UCE  CONST_102  H34  N34  C35  C36     0.00   0.0  0
 UCE  CONST_103  H34  N34  C35  O38   180.00   0.0  0
 UCE  Var_01     N07  C29  C30  C04   -26.39  30.0  1
 UCE  Var_02     N07  C06  C05  C04   -33.65  30.0  1
 UCE  Var_03     C29  N07  C06  C05    71.98  30.0  1
 UCE  Var_04     C30  C29  N07  C06   -38.43  30.0  1
 UCE  Var_05     N07  C08  C09  C10    44.66  30.0  1
 UCE  Var_06     N07  C08  C09  C28  -136.97  30.0  1
 UCE  Var_07     C08  N07  C06  C05  -161.49  30.0  1
 UCE  Var_08     C09  C08  N07  C06    67.81  30.0  3
 UCE  Var_09     C30  C29  N07  C08  -166.35  30.0  1
 UCE  Var_10     C29  N07  C08  C09  -165.61  30.0  1
 UCE  Var_11     H21  C29  C30  C04    93.79  30.0  1
 UCE  Var_12     H22  C29  C30  C04  -149.66  30.0  1
 UCE  Var_13     H12  C06  C05  C04    89.79  30.0  1
 UCE  Var_14     H13  C06  C05  C04  -153.50  30.0  1
 UCE  Var_15     H21  C29  N07  C06  -159.83  30.0  1
 UCE  Var_16     H22  C29  N07  C06    83.16  30.0  1
 UCE  Var_17     H12  C06  N07  C29   -51.06  30.0  1
 UCE  Var_18     H13  C06  N07  C29  -168.17  30.0  1
 UCE  Var_19     H23  C30  C29  N07  -147.98  30.0  1
 UCE  Var_20     H24  C30  C29  N07    95.20  30.0  1
 UCE  Var_21     H10  C05  C06  N07  -156.51  30.0  1
 UCE  Var_22     H11  C05  C06  N07    86.64  30.0  1
 UCE  Var_23     O18  C17  C16  C15    15.66  30.0  2
 UCE  Var_24     O18  C17  C16  C19  -164.20  30.0  2
 UCE  Var_25     H14  C08  C09  C10   -74.60  30.0  1
 UCE  Var_26     H15  C08  C09  C10   170.42  30.0  1
 UCE  Var_27     H3   C17  C16  C15   138.44  30.0  2
 UCE  Var_28     H4   C17  C16  C15  -106.62  30.0  2
 UCE  Var_29     H14  C08  C09  C28   103.78  30.0  1
 UCE  Var_30     H15  C08  C09  C28   -11.20  30.0  1
 UCE  Var_31     H14  C08  N07  C06  -172.42  30.0  3
 UCE  Var_32     H15  C08  N07  C06   -56.59  30.0  3
 UCE  Var_33     H21  C29  N07  C08    72.26  30.0  1
 UCE  Var_34     H22  C29  N07  C08   -44.75  30.0  1
 UCE  Var_35     H12  C06  N07  C08    75.48  30.0  1
 UCE  Var_36     H13  C06  N07  C08   -41.64  30.0  1
 UCE  Var_37     H3   C17  C16  C19   -41.42  30.0  2
 UCE  Var_38     H4   C17  C16  C19    73.52  30.0  2
 UCE  Var_39     H14  C08  N07  C29   -45.84  30.0  3
 UCE  Var_40     H15  C08  N07  C29    69.99  30.0  3
 UCE  Var_41     N34  C35  C36  C37   163.16  30.0  3
 UCE  Var_42     O38  C35  C36  C37   -17.97  30.0  3
 UCE  Var_43     H28  C37  C36  C35   179.74  30.0  3
 UCE  Var_44     H29  C37  C36  C35   -60.84  30.0  3
 UCE  Var_45     H30  C37  C36  C35    60.26  30.0  3
 UCE  Var_46     H26  C36  C35  N34    39.20  30.0  2
 UCE  Var_47     H27  C36  C35  N34   -75.04  30.0  2
 UCE  Var_48     H26  C36  C35  O38  -141.93  30.0  2
 UCE  Var_49     H27  C36  C35  O38   103.83  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
 UCE  chir_01  C04  N03  C30  C05  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
 UCE  plan-1  C10  0.020
 UCE  plan-1  C13  0.020
 UCE  plan-1  C28  0.020
 UCE  plan-1  C09  0.020
 UCE  plan-1  C11  0.020
 UCE  plan-1  C12  0.020
 UCE  plan-1  C27  0.020
 UCE  plan-1  H1   0.020
 UCE  plan-1  H8   0.020
 UCE  plan-1  H16  0.020
 UCE  plan-1  H20  0.020
 UCE  plan-1  C08  0.020
 UCE  plan-2  C13  0.020
 UCE  plan-2  C15  0.020
 UCE  plan-2  C20  0.020
 UCE  plan-2  C21  0.020
 UCE  plan-2  C12  0.020
 UCE  plan-2  C16  0.020
 UCE  plan-2  C19  0.020
 UCE  plan-2  N14  0.020
 UCE  plan-2  H2   0.020
 UCE  plan-2  H17  0.020
 UCE  plan-2  C17  0.020
 UCE  plan-3  C20  0.020
 UCE  plan-3  C21  0.020
 UCE  plan-3  C22  0.020
 UCE  plan-3  C24  0.020
 UCE  plan-3  C26  0.020
 UCE  plan-3  C23  0.020
 UCE  plan-3  C25  0.020
 UCE  plan-3  H5   0.020
 UCE  plan-3  H6   0.020
 UCE  plan-3  H7   0.020
 UCE  plan-3  H18  0.020
 UCE  plan-3  H19  0.020
 UCE  plan-4  C33  0.020
 UCE  plan-4  C36  0.020
 UCE  plan-4  N34  0.020
 UCE  plan-4  O38  0.020
 UCE  plan-4  H34  0.020
 UCE  plan-4  C35  0.020
 UCE  plan-5  C02  0.020
 UCE  plan-5  C04  0.020
 UCE  plan-5  C31  0.020
 UCE  plan-5  C32  0.020
 UCE  plan-5  C33  0.020
 UCE  plan-5  C39  0.020
 UCE  plan-5  C40  0.020
 UCE  plan-5  C41  0.020
 UCE  plan-5  N03  0.020
 UCE  plan-5  N34  0.020
 UCE  plan-5  N42  0.020
 UCE  plan-5  H25  0.020
 UCE  plan-5  H31  0.020
 UCE  plan-5  H32  0.020
 UCE  plan-5  H35  0.020
 UCE  plan-5  O01  0.020

