# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Sat Jul 24 20:07:48 2021
#   Inital geometry file: a 174 line input string
#   Ligand name: 2-[(4-{6-[(4-cyano-2-fluorophenyl)methoxy]pyridin-2-yl}piperidin-1-yl)methyl]-1-{[(2S)-oxetan-2-yl]methyl}-1H-benzimidazole-6-carboxylic acid
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: OC(=O)c1ccc2nc(CN3CCC(CC3)c4cccc(OCc5ccc(cc5F)C#N)n4)n(C[C@@H]6CCO6)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
 UK4  UK4  '2-[(4-{6-[(4-cyano-2-fluorophenyl)methoxy]pyridin-2-yl}piperidin-1-yl)methyl]-1-{[(2S)-oxetan-2-yl]methyl}-1H-benzimidazole-6-carboxylic acid'  ligand  71  41  .  2022-03-29  2022-11-18
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_UK4
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
 UK4  C29  C  C     0  -0.137  127.2114  120.1815  152.8735
 UK4  C28  C  C     0  -0.578  126.2844  119.3068  153.7172
 UK4  C27  C  C     0   0.088  127.4934  119.1772  154.6538
 UK4  C26  C  CH2   0  -0.384  128.1224  117.8150  154.8767
 UK4  C11  C  CH2   0  -0.265  132.4694  116.3797  152.6226
 UK4  C10  C  CH2   0  -0.491  133.5683  115.5125  153.2527
 UK4  C14  C  CR5   0   0.444  129.4596  117.2025  152.8190
 UK4  C16  C  CR56  0   0.148  128.1403  115.8281  151.8574
 UK4  C17  C  CR16  0  -0.318  127.5120  114.9212  151.0026
 UK4  C18  C  CR16  0  -0.276  126.2894  114.4112  151.3835
 UK4  C19  C  CR6   0  -0.113  125.6792  114.7841  152.5968
 UK4  C02  C  CR6   0   0.559  134.8365  118.7408  157.8178
 UK4  C03  C  CR6   0  -0.120  135.8704  117.9700  158.3287
 UK4  C04  C  CH2   0  -0.236  137.2166  117.8906  157.6590
 UK4  C06  C  CR6   0   0.535  136.9811  115.7669  156.6545
 UK4  C08  C  CR6   0   0.291  135.2626  115.4945  155.1687
 UK4  C09  C  CH1   0  -0.279  134.0585  116.1447  154.5476
 UK4  C23  C  CR16  0  -0.323  126.2924  115.6909  153.4563
 UK4  C24  C  CR56  0   0.359  127.5189  116.1973  153.0609
 UK4  C31  C  CH2   0  -0.303  131.5621  116.4529  154.8586
 UK4  C32  C  CH2   0  -0.428  132.8957  116.1440  155.5559
 UK4  C33  C  CR16  0  -0.389  135.6172  114.1737  154.9468
 UK4  C34  C  CR16  0  -0.139  136.7174  113.6558  155.6271
 UK4  C35  C  CR16  0  -0.412  137.4238  114.4507  156.5043
 UK4  C36  C  CR16  0  -0.253  135.6222  117.2579  159.4982
 UK4  C37  C  CR16  0  -0.238  134.3912  117.3064  160.1273
 UK4  C38  C  CR6   0   0.005  133.3784  118.0908  159.5798
 UK4  C39  C  CSP   0   0.060  132.1014  118.1501  160.2141
 UK4  C41  C  CR16  0  -0.396  133.5971  118.8219  158.4146
 UK4  N07  N  N     0  -0.464  135.9542  116.2682  156.0122
 UK4  N12  N  NT    0  -0.410  131.8061  117.1867  153.6344
 UK4  N15  N  N     0  -0.468  129.3389  116.4717  151.7372
 UK4  N25  N  NR5   0  -0.535  128.3854  117.0840  153.6554
 UK4  N40  N  NS    0  -0.246  131.0702  118.1943  160.7257
 UK4  O21  O  O     0  -0.445  123.7854  113.3977  152.2137
 UK4  O22  O  OH1   0  -0.597  123.8848  114.5888  154.0939
 UK4  O30  O  O     0  -0.513  128.2885  120.0164  153.8097
 UK4  H1   H  H     0   0.226  126.9101  121.2268  152.7716
 UK4  H2   H  H     0   0.220  127.4620  119.7893  151.8845
 UK4  H3   H  H     0   0.269  125.4322  119.8210  154.1562
 UK4  H4   H  H     0   0.261  125.9336  118.3947  153.2388
 UK4  H5   H  H     0   0.242  127.3386  119.6246  155.6422
 UK4  H6   H  HCH2  0   0.286  127.4646  117.2141  155.5058
 UK4  H7   H  HCH2  0   0.285  129.0525  117.9280  155.4332
 UK4  H10  H  HCH2  0   0.218  131.7711  115.7358  152.0724
 UK4  H11  H  HCH2  0   0.226  132.9113  117.0637  151.8918
 UK4  H12  H  HCH2  0   0.229  133.1816  114.5101  153.4587
 UK4  H13  H  HCH2  0   0.252  134.3818  115.3877  152.5352
 UK4  H14  H  HCR6  0   0.261  127.9735  114.6250  150.0698
 UK4  H15  H  HCR6  0   0.262  125.7855  113.7061  150.7369
 UK4  H16  H  HCH2  0   0.277  137.9671  118.3635  158.2930
 UK4  H17  H  HCH2  0   0.258  137.2155  118.4104  156.7012
 UK4  H18  H  HCH1  0   0.247  134.3330  117.1844  154.3480
 UK4  H19  H  HCR6  0   0.284  125.8313  115.9868  154.3891
 UK4  H20  H  HCH2  0   0.244  130.9457  117.0631  155.5213
 UK4  H21  H  HCH2  0   0.207  130.9986  115.5231  154.6848
 UK4  H22  H  HCH2  0   0.229  132.8292  115.1671  156.0415
 UK4  H23  H  HCH2  0   0.246  133.0977  116.8750  156.3395
 UK4  H24  H  HCR6  0   0.259  135.0545  113.5515  154.2658
 UK4  H25  H  HCR6  0   0.272  137.0169  112.6278  155.4701
 UK4  H26  H  HCR6  0   0.271  138.2809  114.0817  157.0507
 UK4  H27  H  HCR6  0   0.282  136.4054  116.6456  159.9255
 UK4  H28  H  HCR6  0   0.285  134.2176  116.7439  161.0338
 UK4  H29  H  HCR6  0   0.304  132.8173  119.4322  157.9787
 UK4  H31  H  HOH1  0   0.487  123.0289  114.1671  154.2605
 UK4  C20  C  C     0   0.534  124.3682  114.1818  152.9261
 UK4  C13  C  CH2   0  -0.418  130.7009  117.9840  153.1512
 UK4  O05  O  O2    0  -0.483  137.6595  116.5514  157.5099
 UK4  F01  F  F     0  -0.301  135.0339  119.4361  156.6925
 UK4  H8   H  HCH2  0   0.270  131.0208  118.4976  152.2419
 UK4  H9   H  HCH2  0   0.270  130.4763  118.7600  153.8820

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
 UK4  C17  C18  aromatic  1.378  0.020  1.378
 UK4  C17  C16  aromatic  1.396  0.020  1.396
 UK4  C18  C19  aromatic  1.408  0.020  1.408
 UK4  N15  C16  aromatic  1.366  0.020  1.366
 UK4  N15  C14  aromatic  1.311  0.020  1.311
 UK4  C16  C24  aromatic  1.404  0.020  1.404
 UK4  O21  C20  double    1.209  0.020  1.209
 UK4  C19  C20  single    1.480  0.020  1.480
 UK4  C19  C23  aromatic  1.392  0.020  1.392
 UK4  C20  O22  single    1.328  0.020  1.328
 UK4  C14  C13  single    1.504  0.020  1.504
 UK4  C14  N25  aromatic  1.367  0.020  1.367
 UK4  C24  C23  aromatic  1.385  0.020  1.385
 UK4  C24  N25  aromatic  1.375  0.020  1.375
 UK4  C13  N12  single    1.446  0.020  1.446
 UK4  C11  N12  single    1.454  0.020  1.454
 UK4  C11  C10  single    1.535  0.020  1.535
 UK4  N12  C31  single    1.448  0.020  1.448
 UK4  N25  C26  single    1.447  0.020  1.447
 UK4  C10  C09  single    1.522  0.020  1.522
 UK4  C29  O30  single    1.437  0.020  1.437
 UK4  C29  C28  single    1.529  0.020  1.529
 UK4  C09  C32  single    1.539  0.020  1.539
 UK4  C09  C08  single    1.503  0.020  1.503
 UK4  O30  C27  single    1.431  0.020  1.431
 UK4  C31  C32  single    1.536  0.020  1.536
 UK4  C26  C27  single    1.517  0.020  1.517
 UK4  C28  C27  single    1.535  0.020  1.535
 UK4  C08  C33  aromatic  1.385  0.020  1.385
 UK4  C08  N07  aromatic  1.337  0.020  1.337
 UK4  C33  C34  aromatic  1.393  0.020  1.393
 UK4  N07  C06  aromatic  1.311  0.020  1.311
 UK4  C34  C35  aromatic  1.379  0.020  1.379
 UK4  C06  C35  aromatic  1.397  0.020  1.397
 UK4  C06  O05  single    1.344  0.020  1.344
 UK4  F01  C02  single    1.337  0.020  1.337
 UK4  O05  C04  single    1.418  0.020  1.418
 UK4  C04  C03  single    1.506  0.020  1.506
 UK4  C02  C03  aromatic  1.387  0.020  1.387
 UK4  C02  C41  aromatic  1.378  0.020  1.378
 UK4  C03  C36  aromatic  1.392  0.020  1.392
 UK4  C41  C38  aromatic  1.393  0.020  1.393
 UK4  C36  C37  aromatic  1.383  0.020  1.383
 UK4  C38  C37  aromatic  1.393  0.020  1.393
 UK4  C38  C39  single    1.427  0.020  1.427
 UK4  C39  N40  triple    1.152  0.020  1.152
 UK4  C29  H1   single    0.970  0.020  1.090
 UK4  C29  H2   single    0.970  0.020  1.090
 UK4  C28  H3   single    0.970  0.020  1.090
 UK4  C28  H4   single    0.970  0.020  1.090
 UK4  C27  H5   single    0.970  0.020  1.090
 UK4  C26  H6   single    0.970  0.020  1.090
 UK4  C26  H7   single    0.970  0.020  1.090
 UK4  C13  H8   single    0.970  0.020  1.090
 UK4  C13  H9   single    0.970  0.020  1.090
 UK4  C11  H10  single    0.970  0.020  1.090
 UK4  C11  H11  single    0.970  0.020  1.090
 UK4  C10  H12  single    0.970  0.020  1.090
 UK4  C10  H13  single    0.970  0.020  1.090
 UK4  C17  H14  single    0.930  0.020  1.080
 UK4  C18  H15  single    0.930  0.020  1.080
 UK4  C04  H16  single    0.970  0.020  1.090
 UK4  C04  H17  single    0.970  0.020  1.090
 UK4  C09  H18  single    0.970  0.020  1.090
 UK4  C23  H19  single    0.930  0.020  1.080
 UK4  C31  H20  single    0.970  0.020  1.090
 UK4  C31  H21  single    0.970  0.020  1.090
 UK4  C32  H22  single    0.970  0.020  1.090
 UK4  C32  H23  single    0.970  0.020  1.090
 UK4  C33  H24  single    0.930  0.020  1.080
 UK4  C34  H25  single    0.930  0.020  1.080
 UK4  C35  H26  single    0.930  0.020  1.080
 UK4  C36  H27  single    0.930  0.020  1.080
 UK4  C37  H28  single    0.930  0.020  1.080
 UK4  C41  H29  single    0.930  0.020  1.080
 UK4  O22  H31  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
 UK4  H2   C29  H1   108.79  3.000
 UK4  H2   C29  O30  112.12  3.000
 UK4  H1   C29  O30  112.18  3.000
 UK4  H2   C29  C28  115.67  3.000
 UK4  H1   C29  C28  115.58  3.000
 UK4  O30  C29  C28   91.67  3.000
 UK4  H4   C28  H3   108.73  3.000
 UK4  H4   C28  C27  116.85  3.000
 UK4  H3   C28  C27  114.25  3.000
 UK4  H4   C28  C29  115.63  3.000
 UK4  H3   C28  C29  115.30  3.000
 UK4  C27  C28  C29   84.69  3.000
 UK4  H5   C27  O30  111.78  3.000
 UK4  H5   C27  C26  107.02  3.000
 UK4  O30  C27  C26  112.51  3.000
 UK4  H5   C27  C28  113.87  3.000
 UK4  C26  C27  C28  119.48  3.000
 UK4  O30  C27  C28   91.61  3.000
 UK4  H7   C26  H6   106.10  3.000
 UK4  H7   C26  N25  109.16  3.000
 UK4  H6   C26  N25  108.55  3.000
 UK4  H7   C26  C27  109.62  3.000
 UK4  H6   C26  C27  109.24  3.000
 UK4  N25  C26  C27  113.89  3.000
 UK4  H11  C11  H10  106.79  3.000
 UK4  H11  C11  N12  107.58  3.000
 UK4  H10  C11  N12  112.58  3.000
 UK4  H11  C11  C10  109.77  3.000
 UK4  H10  C11  C10  109.25  3.000
 UK4  N12  C11  C10  110.76  3.000
 UK4  H13  C10  H12  106.40  3.000
 UK4  H13  C10  C09  111.50  3.000
 UK4  H12  C10  C09  109.53  3.000
 UK4  H13  C10  C11  109.15  3.000
 UK4  H12  C10  C11  109.99  3.000
 UK4  C09  C10  C11  110.19  3.000
 UK4  N25  C14  N15  112.60  3.000
 UK4  N25  C14  C13  123.96  3.000
 UK4  N15  C14  C13  123.22  3.000
 UK4  N15  C16  C24  109.88  3.000
 UK4  C24  C16  C17  119.78  3.000
 UK4  N15  C16  C17  130.34  3.000
 UK4  H14  C17  C18  121.01  3.000
 UK4  H14  C17  C16  120.92  3.000
 UK4  C18  C17  C16  118.07  3.000
 UK4  H15  C18  C19  119.07  3.000
 UK4  H15  C18  C17  119.30  3.000
 UK4  C19  C18  C17  121.63  3.000
 UK4  C23  C19  C18  120.91  3.000
 UK4  C23  C19  C20  121.20  3.000
 UK4  C18  C19  C20  117.89  3.000
 UK4  F01  C02  C41  117.81  3.000
 UK4  C41  C02  C03  122.92  3.000
 UK4  F01  C02  C03  119.26  3.000
 UK4  C36  C03  C04  120.42  3.000
 UK4  C36  C03  C02  117.45  3.000
 UK4  C04  C03  C02  122.13  3.000
 UK4  H17  C04  H16  107.75  3.000
 UK4  H17  C04  O05  111.00  3.000
 UK4  H16  C04  O05  104.81  3.000
 UK4  H17  C04  C03  111.40  3.000
 UK4  H16  C04  C03  109.50  3.000
 UK4  O05  C04  C03  112.07  3.000
 UK4  O05  C06  N07  118.94  3.000
 UK4  O05  C06  C35  117.28  3.000
 UK4  N07  C06  C35  123.78  3.000
 UK4  N07  C08  C33  121.34  3.000
 UK4  N07  C08  C09  115.13  3.000
 UK4  C33  C08  C09  123.46  3.000
 UK4  H18  C09  C32  108.04  3.000
 UK4  H18  C09  C08  106.60  3.000
 UK4  C32  C09  C08  109.54  3.000
 UK4  H18  C09  C10  108.69  3.000
 UK4  C08  C09  C10  115.46  3.000
 UK4  C32  C09  C10  108.29  3.000
 UK4  H19  C23  C24  121.58  3.000
 UK4  H19  C23  C19  121.53  3.000
 UK4  C24  C23  C19  116.89  3.000
 UK4  N25  C24  C23  132.12  3.000
 UK4  N25  C24  C16  105.15  3.000
 UK4  C23  C24  C16  122.73  3.000
 UK4  H21  C31  H20  106.19  3.000
 UK4  H21  C31  N12  112.38  3.000
 UK4  H20  C31  N12  108.98  3.000
 UK4  H21  C31  C32  110.25  3.000
 UK4  H20  C31  C32  109.09  3.000
 UK4  N12  C31  C32  109.84  3.000
 UK4  H23  C32  H22  106.93  3.000
 UK4  H23  C32  C31  110.62  3.000
 UK4  H22  C32  C31  109.18  3.000
 UK4  H23  C32  C09  109.30  3.000
 UK4  H22  C32  C09  109.72  3.000
 UK4  C31  C32  C09  111.00  3.000
 UK4  H24  C33  C34  120.33  3.000
 UK4  H24  C33  C08  121.10  3.000
 UK4  C34  C33  C08  118.57  3.000
 UK4  H25  C34  C35  119.88  3.000
 UK4  H25  C34  C33  120.05  3.000
 UK4  C35  C34  C33  120.07  3.000
 UK4  H26  C35  C34  122.07  3.000
 UK4  H26  C35  C06  121.23  3.000
 UK4  C34  C35  C06  116.70  3.000
 UK4  H27  C36  C37  118.97  3.000
 UK4  H27  C36  C03  119.49  3.000
 UK4  C37  C36  C03  121.53  3.000
 UK4  H28  C37  C38  120.39  3.000
 UK4  H28  C37  C36  120.40  3.000
 UK4  C38  C37  C36  119.21  3.000
 UK4  C41  C38  C39  119.38  3.000
 UK4  C39  C38  C37  119.95  3.000
 UK4  C41  C38  C37  120.67  3.000
 UK4  N40  C39  C38  180.00  3.000
 UK4  H29  C41  C38  121.33  3.000
 UK4  H29  C41  C02  120.46  3.000
 UK4  C38  C41  C02  118.21  3.000
 UK4  C08  N07  C06  119.53  3.000
 UK4  C31  N12  C11  112.57  3.000
 UK4  C31  N12  C13  115.67  3.000
 UK4  C11  N12  C13  114.97  3.000
 UK4  C16  N15  C14  105.71  3.000
 UK4  C24  N25  C14  106.66  3.000
 UK4  C24  N25  C26  125.17  3.000
 UK4  C14  N25  C26  127.99  3.000
 UK4  H31  O22  C20  109.86  3.000
 UK4  C27  O30  C29   92.02  3.000
 UK4  O22  C20  O21  122.78  3.000
 UK4  O22  C20  C19  113.17  3.000
 UK4  O21  C20  C19  124.04  3.000
 UK4  H9   C13  H8   106.50  3.000
 UK4  H9   C13  N12  109.04  3.000
 UK4  H8   C13  N12  108.28  3.000
 UK4  H9   C13  C14  110.37  3.000
 UK4  H8   C13  C14  107.59  3.000
 UK4  N12  C13  C14  114.72  3.000
 UK4  C06  O05  C04  117.40  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
 UK4  CONST_01  C17  C16  N15  C14   180.00   0.0  0
 UK4  CONST_02  C24  C16  N15  C14     0.00   0.0  0
 UK4  CONST_03  C16  C24  N25  C14     0.00   0.0  0
 UK4  CONST_04  C23  C24  N25  C14   180.00   0.0  0
 UK4  CONST_05  C19  C18  C17  C16     0.00   0.0  0
 UK4  CONST_06  N25  C14  N15  C16     0.00   0.0  0
 UK4  CONST_07  C19  C23  C24  C16     0.00   0.0  0
 UK4  CONST_08  C23  C19  C18  C17     0.00   0.0  0
 UK4  CONST_09  C23  C24  C16  C17     0.00   0.0  0
 UK4  CONST_10  N25  C24  C16  C17   180.00   0.0  0
 UK4  CONST_11  N15  C16  C17  C18   180.00   0.0  0
 UK4  CONST_12  C24  C16  C17  C18     0.00   0.0  0
 UK4  CONST_13  C24  C23  C19  C18     0.00   0.0  0
 UK4  CONST_14  N25  C24  C23  C19   180.00   0.0  0
 UK4  CONST_15  C37  C36  C03  C02     0.00   0.0  0
 UK4  CONST_16  C37  C38  C41  C02     0.00   0.0  0
 UK4  CONST_17  C38  C41  C02  C03     0.00   0.0  0
 UK4  CONST_18  C38  C37  C36  C03     0.00   0.0  0
 UK4  CONST_19  C33  C08  N07  C06     0.00   0.0  0
 UK4  CONST_20  C33  C34  C35  C06     0.00   0.0  0
 UK4  CONST_21  C35  C34  C33  C08     0.00   0.0  0
 UK4  CONST_22  C35  C06  N07  C08     0.00   0.0  0
 UK4  CONST_23  N15  C16  C24  C23   180.00   0.0  0
 UK4  CONST_24  N15  C14  N25  C24     0.00   0.0  0
 UK4  CONST_25  N07  C08  C33  C34     0.00   0.0  0
 UK4  CONST_26  N07  C06  C35  C34     0.00   0.0  0
 UK4  CONST_27  C41  C02  C03  C36     0.00   0.0  0
 UK4  CONST_28  C41  C38  C37  C36     0.00   0.0  0
 UK4  CONST_29  N25  C24  C16  N15     0.00   0.0  0
 UK4  CONST_30  C09  C08  N07  C06   180.00   0.0  0
 UK4  CONST_31  C34  C33  C08  C09   180.00   0.0  0
 UK4  CONST_32  N15  C14  N25  C26   180.00   0.0  0
 UK4  CONST_33  C16  C24  N25  C26   180.00   0.0  0
 UK4  CONST_34  C23  C24  N25  C26     0.00   0.0  0
 UK4  CONST_35  C17  C18  C19  C20   180.00   0.0  0
 UK4  CONST_36  C24  C23  C19  C20   180.00   0.0  0
 UK4  CONST_37  C16  N15  C14  C13   180.00   0.0  0
 UK4  CONST_38  C24  N25  C14  C13   180.00   0.0  0
 UK4  CONST_39  C39  C38  C41  C02   180.00   0.0  0
 UK4  CONST_40  C41  C02  C03  C04   180.00   0.0  0
 UK4  CONST_41  C37  C36  C03  C04   180.00   0.0  0
 UK4  CONST_42  O05  C06  N07  C08   180.00   0.0  0
 UK4  CONST_43  O05  C06  C35  C34   180.00   0.0  0
 UK4  CONST_44  F01  C02  C03  C36   180.00   0.0  0
 UK4  CONST_45  C39  C38  C37  C36   180.00   0.0  0
 UK4  CONST_46  F01  C02  C41  C38   180.00   0.0  0
 UK4  CONST_47  H15  C18  C17  C16   180.00   0.0  0
 UK4  CONST_48  H19  C23  C24  C16   180.00   0.0  0
 UK4  CONST_49  H14  C17  C18  C19   180.00   0.0  0
 UK4  CONST_50  H27  C36  C03  C02   180.00   0.0  0
 UK4  CONST_51  H29  C41  C02  C03   180.00   0.0  0
 UK4  CONST_52  H28  C37  C36  C03   180.00   0.0  0
 UK4  CONST_53  H25  C34  C35  C06   180.00   0.0  0
 UK4  CONST_54  H24  C33  C08  C09     0.00   0.0  0
 UK4  CONST_55  H26  C35  C34  C33   180.00   0.0  0
 UK4  CONST_56  H31  O22  C20  C19   180.00   0.0  0
 UK4  Var_01    C32  C31  N12  C11    68.24  30.0  1
 UK4  Var_02    C31  N12  C11  C10   -41.29  30.0  1
 UK4  Var_03    N12  C11  C10  C09   -24.64  30.0  1
 UK4  Var_04    N12  C31  C32  C09   -23.87  30.0  1
 UK4  Var_05    C14  N25  C26  C27    82.74  30.0  2
 UK4  Var_06    C14  C13  N12  C11    72.90  30.0  2
 UK4  Var_07    N15  C14  C13  N12   -75.50  30.0  2
 UK4  Var_08    H1   C29  O30  C27   119.05  30.0  1
 UK4  Var_09    O21  C20  C19  C18    -0.56  30.0  2
 UK4  Var_10    O05  C04  C03  C02  -131.39  30.0  2
 UK4  Var_11    N07  C06  O05  C04    -0.27  30.0  1

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
 UK4  chir_01  C27  O30  C26  C28  positiv
 UK4  chir_02  C09  C10  C32  C08  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
 UK4  plan-1  C19  0.020
 UK4  plan-1  O21  0.020
 UK4  plan-1  O22  0.020
 UK4  plan-1  H31  0.020
 UK4  plan-1  C20  0.020
 UK4  plan-2  C02  0.020
 UK4  plan-2  C03  0.020
 UK4  plan-2  C04  0.020
 UK4  plan-2  C36  0.020
 UK4  plan-2  C37  0.020
 UK4  plan-2  C38  0.020
 UK4  plan-2  C39  0.020
 UK4  plan-2  C41  0.020
 UK4  plan-2  N40  0.020
 UK4  plan-2  H27  0.020
 UK4  plan-2  H28  0.020
 UK4  plan-2  H29  0.020
 UK4  plan-2  F01  0.020
 UK4  plan-3  C06  0.020
 UK4  plan-3  C08  0.020
 UK4  plan-3  C09  0.020
 UK4  plan-3  C33  0.020
 UK4  plan-3  C34  0.020
 UK4  plan-3  C35  0.020
 UK4  plan-3  N07  0.020
 UK4  plan-3  H24  0.020
 UK4  plan-3  H25  0.020
 UK4  plan-3  H26  0.020
 UK4  plan-3  O05  0.020
 UK4  plan-4  C26  0.020
 UK4  plan-4  C14  0.020
 UK4  plan-4  C16  0.020
 UK4  plan-4  C17  0.020
 UK4  plan-4  C18  0.020
 UK4  plan-4  C19  0.020
 UK4  plan-4  C23  0.020
 UK4  plan-4  C24  0.020
 UK4  plan-4  N15  0.020
 UK4  plan-4  N25  0.020
 UK4  plan-4  H14  0.020
 UK4  plan-4  H15  0.020
 UK4  plan-4  H19  0.020
 UK4  plan-4  C20  0.020
 UK4  plan-4  C13  0.020

