# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Thu Mar 24 16:37:00 2022
#   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  70  41  .  2022-03-29  2022-03-29
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as OK
;

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  -0.135  126.9046  120.1030  153.2887
 UK4  C28  C  C      0  -0.577  126.0252  118.9978  153.8734
 UK4  C27  C  C      0   0.091  127.2013  118.7672  154.8322
 UK4  C26  C  CH2    0  -0.379  127.9034  117.4226  154.8562
 UK4  C11  C  CH2    0  -0.258  132.2535  116.2777  152.8729
 UK4  C10  C  CH2    0  -0.488  133.2595  115.3598  153.5731
 UK4  C14  C  C      0   0.432  129.3574  117.2238  152.7928
 UK4  C16  C  C      0   0.122  128.1266  115.9952  151.5493
 UK4  C17  C  C1     0  -0.321  127.5614  115.2372  150.5231
 UK4  C18  C  C1     0  -0.307  126.3471  114.6233  150.7613
 UK4  C19  C  C      0  -0.123  125.6754  114.7388  151.9934
 UK4  C02  C  C      0   0.549  135.4902  119.1292  157.7404
 UK4  C03  C  C      0  -0.130  136.3518  118.1078  158.1121
 UK4  C04  C  CH2    0  -0.226  137.5684  117.7638  157.2935
 UK4  C06  C  CR6    0   0.533  136.9362  115.5805  156.6579
 UK4  C08  C  CR6    0   0.294  135.0333  115.3516  155.4079
 UK4  C09  C  CH1    0  -0.288  133.8787  116.0711  154.7671
 UK4  C23  C  C1     0  -0.360  126.2333  115.4957  153.0147
 UK4  C24  C  C      0   0.352  127.4526  116.1150  152.7710
 UK4  C31  C  CH2    0  -0.304  131.4208  116.6017  155.1208
 UK4  C32  C  CH2    0  -0.419  132.7695  116.3319  155.8055
 UK4  C33  C  CR16   0  -0.379  135.1558  113.9707  155.4125
 UK4  C34  C  CR16   0  -0.139  136.2369  113.3995  156.0789
 UK4  C35  C  CR16   0  -0.407  137.1548  114.2036  156.7209
 UK4  C36  C  C1     0  -0.251  136.0513  117.4080  159.2767
 UK4  C37  C  C1     0  -0.237  134.9254  117.7010  160.0244
 UK4  C38  C  C      0   0.007  134.0756  118.7230  159.6070
 UK4  C39  C  CSP    0   0.059  132.9047  119.0261  160.3645
 UK4  C41  C  C1     0  -0.392  134.3580  119.4541  158.4556
 UK4  N07  N  N      0  -0.473  135.9254  116.1314  156.0278
 UK4  N12  N  NT     0  -0.411  131.6396  117.1953  153.8195
 UK4  N15  N  N      0  -0.475  129.3032  116.6976  151.5951
 UK4  N25  N  N      0  -0.536  128.2597  116.9142  153.5508
 UK4  N40  N  NS     0  -0.243  131.9610  119.2645  160.9804
 UK4  O21  O  O      0  -0.589  123.8715  113.4081  151.2420
 UK4  O22  O  OC    -1  -0.589  123.8195  114.1652  153.3393
 UK4  O30  O  O      0  -0.510  127.9738  119.7898  154.1941
 UK4  H1   H  H      0   0.220  126.5311  121.1210  153.4273
 UK4  H2   H  H      0   0.220  127.1974  119.9748  152.2435
 UK4  H3   H  H      0   0.263  125.1054  119.3286  154.3512
 UK4  H4   H  H      0   0.264  125.7953  118.1826  153.1909
 UK4  H5   H  H      0   0.233  126.9731  119.0258  155.8730
 UK4  H6   H  HCH2   0   0.280  127.2546  116.6947  155.3460
 UK4  H7   H  HCH2   0   0.284  128.7987  117.4927  155.4727
 UK4  H10  H  HCH2   0   0.214  131.5181  115.6540  152.3487
 UK4  H11  H  HCH2   0   0.222  132.7595  116.8745  152.1066
 UK4  H12  H  HCH2   0   0.231  132.7547  114.4493  153.9088
 UK4  H13  H  HCH2   0   0.251  134.0197  115.0466  152.8553
 UK4  H14  H  H      0   0.241  128.0642  115.1339  149.5695
 UK4  H15  H  H      0   0.235  125.8903  114.0312  149.9803
 UK4  H16  H  HCH2   0   0.281  138.4551  118.2126  157.7437
 UK4  H17  H  HCH2   0   0.257  137.4807  118.1478  156.2771
 UK4  H18  H  HCH1   0   0.245  134.2643  117.0380  154.4309
 UK4  H19  H  H      0   0.255  125.7183  115.5915  153.9617
 UK4  H20  H  HCH2   0   0.246  130.8505  117.3011  155.7342
 UK4  H21  H  HCH2   0   0.205  130.8261  115.6755  155.0709
 UK4  H22  H  HCH2   0   0.229  132.6647  115.4680  156.4668
 UK4  H23  H  HCH2   0   0.237  133.0535  117.1783  156.4343
 UK4  H24  H  HCR6   0   0.259  134.4291  113.3445  154.9144
 UK4  H25  H  HCR6   0   0.270  136.3569  112.3240  156.0969
 UK4  H26  H  HCR6   0   0.270  138.0051  113.7955  157.2498
 UK4  H27  H  H      0   0.284  136.7013  116.6074  159.6041
 UK4  H28  H  H      0   0.284  134.7047  117.1395  160.9215
 UK4  H29  H  H      0   0.302  133.7081  120.2519  158.1213
 UK4  C13  C  CH2    0  -0.414  130.5575  117.9912  153.2813
 UK4  H8   H  HCH2   0   0.260  130.9404  118.5444  152.4199
 UK4  H9   H  HCH2   0   0.267  130.2657  118.7329  154.0248
 UK4  C20  C  C      0   0.397  124.3353  114.0402  152.2111
 UK4  O05  O  O2     0  -0.481  137.8234  116.3716  157.2878
 UK4  F01  F  F      0  -0.302  135.7614  119.8338  156.6339

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  1.381  0.020  1.381
 UK4  C17  C16  aromatic  1.395  0.020  1.395
 UK4  C18  C19  aromatic  1.408  0.020  1.408
 UK4  N15  C16  aromatic  1.371  0.020  1.371
 UK4  N15  C14  aromatic  1.309  0.020  1.309
 UK4  C16  C24  aromatic  1.400  0.020  1.400
 UK4  O21  C20  deloc     1.247  0.020  1.247
 UK4  C19  C20  single    1.527  0.020  1.527
 UK4  C19  C23  aromatic  1.388  0.020  1.388
 UK4  C20  O22  deloc     1.247  0.020  1.247
 UK4  C14  C13  single    1.506  0.020  1.506
 UK4  C14  N25  aromatic  1.369  0.020  1.369
 UK4  C24  C23  aromatic  1.389  0.020  1.389
 UK4  C24  N25  aromatic  1.378  0.020  1.378
 UK4  C13  N12  single    1.447  0.020  1.447
 UK4  C11  N12  single    1.454  0.020  1.454
 UK4  C11  C10  single    1.531  0.020  1.531
 UK4  N12  C31  single    1.447  0.020  1.447
 UK4  N25  C26  single    1.446  0.020  1.446
 UK4  C10  C09  single    1.522  0.020  1.522
 UK4  C29  O30  single    1.436  0.020  1.436
 UK4  C29  C28  single    1.529  0.020  1.529
 UK4  C09  C32  single    1.542  0.020  1.542
 UK4  C09  C08  single    1.504  0.020  1.504
 UK4  O30  C27  single    1.432  0.020  1.432
 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  1.386  0.020  1.386
 UK4  C08  N07  aromatic  1.337  0.020  1.337
 UK4  C33  C34  aromatic  1.393  0.020  1.393
 UK4  N07  C06  aromatic  1.312  0.020  1.312
 UK4  C34  C35  aromatic  1.379  0.020  1.379
 UK4  C06  C35  aromatic  1.396  0.020  1.396
 UK4  C06  O05  single    1.345  0.020  1.345
 UK4  F01  C02  single    1.340  0.020  1.340
 UK4  O05  C04  single    1.415  0.020  1.415
 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

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   108.78  3.000
 UK4  H2   C29  O30  112.21  3.000
 UK4  H1   C29  O30  112.19  3.000
 UK4  H2   C29  C28  115.79  3.000
 UK4  H1   C29  C28  115.35  3.000
 UK4  O30  C29  C28   91.69  3.000
 UK4  H4   C28  H3   108.95  3.000
 UK4  H4   C28  C27  116.19  3.000
 UK4  H3   C28  C27  114.78  3.000
 UK4  H4   C28  C29  115.05  3.000
 UK4  H3   C28  C29  115.75  3.000
 UK4  C27  C28  C29   84.65  3.000
 UK4  H5   C27  O30  111.52  3.000
 UK4  H5   C27  C26  106.88  3.000
 UK4  O30  C27  C26  112.98  3.000
 UK4  H5   C27  C28  113.45  3.000
 UK4  C26  C27  C28  119.85  3.000
 UK4  O30  C27  C28   91.59  3.000
 UK4  H7   C26  H6   106.12  3.000
 UK4  H7   C26  N25  109.34  3.000
 UK4  H6   C26  N25  108.50  3.000
 UK4  H7   C26  C27  109.41  3.000
 UK4  H6   C26  C27  108.86  3.000
 UK4  N25  C26  C27  114.30  3.000
 UK4  H11  C11  H10  106.57  3.000
 UK4  H11  C11  N12  107.86  3.000
 UK4  H10  C11  N12  112.74  3.000
 UK4  H11  C11  C10  110.06  3.000
 UK4  H10  C11  C10  108.54  3.000
 UK4  N12  C11  C10  110.97  3.000
 UK4  H13  C10  H12  106.52  3.000
 UK4  H13  C10  C09  111.52  3.000
 UK4  H12  C10  C09  109.64  3.000
 UK4  H13  C10  C11  109.20  3.000
 UK4  H12  C10  C11  109.64  3.000
 UK4  C09  C10  C11  110.25  3.000
 UK4  N25  C14  N15  112.48  3.000
 UK4  N25  C14  C13  125.06  3.000
 UK4  N15  C14  C13  122.31  3.000
 UK4  N15  C16  C24  109.88  3.000
 UK4  C24  C16  C17  119.54  3.000
 UK4  N15  C16  C17  130.58  3.000
 UK4  H14  C17  C18  121.17  3.000
 UK4  H14  C17  C16  120.75  3.000
 UK4  C18  C17  C16  118.08  3.000
 UK4  H15  C18  C19  118.38  3.000
 UK4  H15  C18  C17  119.35  3.000
 UK4  C19  C18  C17  122.27  3.000
 UK4  C23  C19  C18  119.78  3.000
 UK4  C23  C19  C20  119.83  3.000
 UK4  C18  C19  C20  120.39  3.000
 UK4  F01  C02  C41  118.11  3.000
 UK4  C41  C02  C03  123.01  3.000
 UK4  F01  C02  C03  118.88  3.000
 UK4  C36  C03  C04  120.95  3.000
 UK4  C36  C03  C02  117.42  3.000
 UK4  C04  C03  C02  121.62  3.000
 UK4  H17  C04  H16  107.77  3.000
 UK4  H17  C04  O05  110.93  3.000
 UK4  H16  C04  O05  105.06  3.000
 UK4  H17  C04  C03  111.18  3.000
 UK4  H16  C04  C03  109.77  3.000
 UK4  O05  C04  C03  111.86  3.000
 UK4  O05  C06  N07  119.07  3.000
 UK4  O05  C06  C35  117.12  3.000
 UK4  N07  C06  C35  123.81  3.000
 UK4  N07  C08  C33  121.35  3.000
 UK4  N07  C08  C09  115.52  3.000
 UK4  C33  C08  C09  123.08  3.000
 UK4  H18  C09  C32  108.13  3.000
 UK4  H18  C09  C08  106.45  3.000
 UK4  C32  C09  C08  110.26  3.000
 UK4  H18  C09  C10  108.39  3.000
 UK4  C08  C09  C10  115.04  3.000
 UK4  C32  C09  C10  108.35  3.000
 UK4  H19  C23  C24  122.12  3.000
 UK4  H19  C23  C19  120.05  3.000
 UK4  C24  C23  C19  117.83  3.000
 UK4  N25  C24  C23  132.34  3.000
 UK4  N25  C24  C16  105.16  3.000
 UK4  C23  C24  C16  122.50  3.000
 UK4  H21  C31  H20  106.39  3.000
 UK4  H21  C31  N12  112.69  3.000
 UK4  H20  C31  N12  108.76  3.000
 UK4  H21  C31  C32  110.27  3.000
 UK4  H20  C31  C32  108.71  3.000
 UK4  N12  C31  C32  109.88  3.000
 UK4  H23  C32  H22  106.81  3.000
 UK4  H23  C32  C31  110.42  3.000
 UK4  H22  C32  C31  108.92  3.000
 UK4  H23  C32  C09  109.38  3.000
 UK4  H22  C32  C09  110.05  3.000
 UK4  C31  C32  C09  111.17  3.000
 UK4  H24  C33  C34  120.32  3.000
 UK4  H24  C33  C08  121.07  3.000
 UK4  C34  C33  C08  118.61  3.000
 UK4  H25  C34  C35  119.87  3.000
 UK4  H25  C34  C33  120.11  3.000
 UK4  C35  C34  C33  120.03  3.000
 UK4  H26  C35  C34  122.08  3.000
 UK4  H26  C35  C06  121.17  3.000
 UK4  C34  C35  C06  116.75  3.000
 UK4  H27  C36  C37  118.83  3.000
 UK4  H27  C36  C03  119.72  3.000
 UK4  C37  C36  C03  121.45  3.000
 UK4  H28  C37  C38  120.34  3.000
 UK4  H28  C37  C36  120.32  3.000
 UK4  C38  C37  C36  119.34  3.000
 UK4  C41  C38  C39  119.58  3.000
 UK4  C39  C38  C37  119.82  3.000
 UK4  C41  C38  C37  120.60  3.000
 UK4  N40  C39  C38  180.00  3.000
 UK4  H29  C41  C38  121.38  3.000
 UK4  H29  C41  C02  120.46  3.000
 UK4  C38  C41  C02  118.16  3.000
 UK4  C08  N07  C06  119.45  3.000
 UK4  C31  N12  C11  112.98  3.000
 UK4  C31  N12  C13  116.55  3.000
 UK4  C11  N12  C13  114.87  3.000
 UK4  C16  N15  C14  105.78  3.000
 UK4  C24  N25  C14  106.70  3.000
 UK4  C24  N25  C26  124.80  3.000
 UK4  C14  N25  C26  128.16  3.000
 UK4  C27  O30  C29   92.01  3.000
 UK4  H9   C13  H8   106.68  3.000
 UK4  H9   C13  N12  108.71  3.000
 UK4  H8   C13  N12  108.03  3.000
 UK4  H9   C13  C14  110.77  3.000
 UK4  H8   C13  C14  106.35  3.000
 UK4  N12  C13  C14  115.87  3.000
 UK4  O22  C20  O21  126.90  3.000
 UK4  O22  C20  C19  116.50  3.000
 UK4  O21  C20  C19  116.60  3.000
 UK4  C06  O05  C04  117.48  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  Var_01    C32  C31  N12  C11    68.03  30.0  1
 UK4  Var_02    C31  N12  C11  C10   -35.77  30.0  1
 UK4  Var_03    N12  C11  C10  C09   -30.12  30.0  1
 UK4  Var_04    N12  C31  C32  C09   -28.87  30.0  1
 UK4  Var_05    C14  N25  C26  C27    82.59  30.0  2
 UK4  Var_06    C14  C13  N12  C11    62.28  30.0  2
 UK4  Var_07    N15  C14  C13  N12   -83.73  30.0  2
 UK4  Var_08    H1   C29  O30  C27   116.37  30.0  1
 UK4  Var_09    O21  C20  C19  C18    -1.79  30.0  2
 UK4  Var_10    O05  C04  C03  C02  -144.08  30.0  3
 UK4  Var_11    N07  C06  O05  C04     3.40  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
 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  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  C13  0.020
 UK4  plan-4  C20  0.020

