# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Sun May 10 18:13:01 2020
#   Inital geometry file: a 167 line input string
#   Ligand name: 2-[(trans-4-hydroxycyclohexyl)amino]-4-[5-(4-phenyl-1H-imidazol-1-yl)isoquinolin-1-yl]benzamide
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: NC(=O)c1ccc(cc1N[C@@H]2CC[C@@H](O)CC2)c3nccc4c(cccc34)n5cnc(c5)c6ccccc6
#
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
 YUK  YUK  2-[(trans-4-hydroxycyclohexyl)amino]-4-[5-(4-phenyl-1H-imidazol-1-yl)isoquinolin-1-yl]benzamide  ligand  67  38  .  2021-08-25  2021-08-25  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_YUK
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
 YUK  O30  O  O     0  -0.506  -6.7086   2.6273  -0.6084
 YUK  C28  C  C     0   0.518  -5.6476   3.1655  -0.2876
 YUK  N29  N  NH2   0  -0.811  -5.6318   4.4098   0.2195
 YUK  C25  C  CR6   0  -0.149  -4.3344   2.4866  -0.4405
 YUK  C24  C  CR6   0   0.410  -4.2494   1.0694  -0.5396
 YUK  N31  N  NH1   0  -0.718  -5.3512   0.2847  -0.5619
 YUK  C32  C  CH1   0  -0.056  -5.3653  -1.1503  -0.3849
 YUK  C37  C  CH2   0  -0.464  -6.7332  -1.6828  -0.8026
 YUK  C36  C  CH2   0  -0.462  -6.8235  -3.1937  -0.6240
 YUK  C35  C  CH1   0   0.086  -6.5047  -3.6007   0.8058
 YUK  O38  O  OH1   0  -0.679  -6.5933  -5.0088   0.8891
 YUK  C34  C  CH2   0  -0.481  -5.1298  -3.0829   1.2129
 YUK  C33  C  CH2   0  -0.449  -5.0496  -1.5691   1.0536
 YUK  C23  C  CR16  0  -0.394  -2.9629   0.4971  -0.6151
 YUK  C22  C  CR6   0   0.055  -1.8173   1.2687  -0.6262
 YUK  C27  C  CR16  0  -0.321  -1.9106   2.6614  -0.5824
 YUK  C26  C  CR16  0  -0.276  -3.1595   3.2391  -0.4950
 YUK  C21  C  CR6   0   0.178  -0.4990   0.5985  -0.7421
 YUK  N20  N  N     0  -0.412  -0.3537  -0.2167  -1.7555
 YUK  C19  C  CR16  0  -0.080   0.8342  -0.8235  -1.9454
 YUK  C18  C  CR16  0  -0.392   1.9158  -0.6439  -1.1331
 YUK  C13  C  CR66  0   0.228   1.7843   0.1931  -0.0053
 YUK  C14  C  CR66  0   0.002   0.5386   0.8352   0.2099
 YUK  C12  C  CR6   0   0.273   2.8284   0.4150   0.9273
 YUK  C17  C  CR16  0  -0.260   2.6448   1.2298   2.0094
 YUK  C16  C  CR16  0  -0.262   1.4007   1.8482   2.2261
 YUK  C15  C  CR16  0  -0.318   0.3677   1.6497   1.3527
 YUK  N10  N  NR5   0  -0.524   4.0831  -0.2100   0.7286
 YUK  C9   C  CR15  0   0.078   4.3705  -1.5254   0.8963
 YUK  N8   N  N     0  -0.451   5.6240  -1.7764   0.6502
 YUK  C7   C  CR5   0   0.137   6.1937  -0.5782   0.3066
 YUK  C11  C  CR15  0  -0.123   5.2436   0.4088   0.3514
 YUK  C4   C  CR6   0   0.052   7.6080  -0.4649  -0.0480
 YUK  C3   C  CR16  0  -0.305   8.4052  -1.6060  -0.1531
 YUK  C2   C  CR16  0  -0.239   9.7462  -1.5042  -0.4942
 YUK  C1   C  CR16  0  -0.271  10.3173  -0.2619  -0.7361
 YUK  C6   C  CR16  0  -0.235   9.5324   0.8803  -0.6322
 YUK  C5   C  CR16  0  -0.339   8.1933   0.7804  -0.2902
 YUK  H1   H  HNH2  0   0.404  -6.5069   4.8855   0.3672
 YUK  H2   H  HNH2  0   0.411  -4.8226   4.8089   0.6608
 YUK  H3   H  HNH1  0   0.396  -6.2344   0.7713  -0.5159
 YUK  H4   H  HCH1  0   0.229  -4.6219  -1.6039  -1.0521
 YUK  H5   H  HCH2  0   0.225  -7.5071  -1.1940  -0.1993
 YUK  H6   H  HCH2  0   0.251  -6.9305  -1.4178  -1.8436
 YUK  H7   H  HCH2  0   0.242  -7.8237  -3.5383  -0.8979
 YUK  H8   H  HCH2  0   0.222  -6.1188  -3.6857  -1.3035
 YUK  H9   H  HCH1  0   0.186  -7.2515  -3.1309   1.4666
 YUK  H10  H  HOH1  0   0.446  -6.3855  -5.2694   1.7920
 YUK  H11  H  HCH2  0   0.237  -4.9160  -3.3580   2.2498
 YUK  H12  H  HCH2  0   0.221  -4.3666  -3.5646   0.5914
 YUK  H13  H  HCH2  0   0.245  -4.0600  -1.2131   1.3488
 YUK  H14  H  HCH2  0   0.222  -5.7684  -1.0842   1.7229
 YUK  H15  H  HCR6  0   0.267  -2.8580  -0.5775  -0.6732
 YUK  H16  H  HCR6  0   0.262  -1.0272   3.2831  -0.6337
 YUK  H17  H  HCR6  0   0.257  -3.2153   4.3200  -0.4912
 YUK  H18  H  HCR6  0   0.270   0.8995  -1.4759  -2.8074
 YUK  H19  H  HCR6  0   0.274   2.8474  -1.1439  -1.3591
 YUK  H20  H  HCR6  0   0.286   3.4545   1.3842   2.7108
 YUK  H21  H  HCR6  0   0.277   1.2633   2.4719   3.0984
 YUK  H22  H  HCR6  0   0.277  -0.5897   2.1129   1.5448
 YUK  H23  H  HCR5  0   0.294   3.6222  -2.2397   1.2059
 YUK  H24  H  HCR5  0   0.301   5.2755   1.4657   0.1454
 YUK  H25  H  HCR6  0   0.249   7.9711  -2.5795   0.0328
 YUK  H26  H  HCR6  0   0.255  10.3470  -2.4012  -0.5734
 YUK  H27  H  HCR6  0   0.255  11.3637  -0.1832  -1.0007
 YUK  H28  H  HCR6  0   0.257   9.9656   1.8550  -0.8159
 YUK  H29  H  HCR6  0   0.244   7.6032   1.6847  -0.2051

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
 YUK  C9   N8   aromatic  1.302  0.020  1.302
 YUK  C9   N10  aromatic  1.357  0.020  1.357
 YUK  C27  C26  aromatic  1.379  0.020  1.379
 YUK  C27  C22  aromatic  1.396  0.020  1.396
 YUK  C26  C25  aromatic  1.396  0.020  1.396
 YUK  C19  N20  aromatic  1.347  0.020  1.347
 YUK  C19  C18  aromatic  1.365  0.020  1.365
 YUK  N20  C21  aromatic  1.309  0.020  1.309
 YUK  N8   C7   aromatic  1.371  0.020  1.371
 YUK  N29  C28  single    1.344  0.020  1.344
 YUK  C18  C13  aromatic  1.411  0.020  1.411
 YUK  C21  C22  single    1.483  0.020  1.483
 YUK  C21  C14  aromatic  1.428  0.020  1.428
 YUK  C22  C23  aromatic  1.381  0.020  1.381
 YUK  C13  C14  aromatic  1.418  0.020  1.418
 YUK  C13  C12  aromatic  1.417  0.020  1.417
 YUK  C14  C15  aromatic  1.414  0.020  1.414
 YUK  C25  C28  single    1.486  0.020  1.486
 YUK  C25  C24  aromatic  1.423  0.020  1.423
 YUK  N10  C12  single    1.416  0.020  1.416
 YUK  N10  C11  aromatic  1.368  0.020  1.368
 YUK  C12  C17  aromatic  1.367  0.020  1.367
 YUK  C15  C16  aromatic  1.367  0.020  1.367
 YUK  C28  O30  double    1.232  0.020  1.232
 YUK  C17  C16  aromatic  1.406  0.020  1.406
 YUK  C23  C24  aromatic  1.410  0.020  1.410
 YUK  C7   C11  aromatic  1.371  0.020  1.371
 YUK  C7   C4   single    1.462  0.020  1.462
 YUK  C24  N31  single    1.353  0.020  1.353
 YUK  C5   C4   aromatic  1.397  0.020  1.397
 YUK  C5   C6   aromatic  1.386  0.020  1.386
 YUK  C4   C3   aromatic  1.396  0.020  1.396
 YUK  N31  C32  single    1.446  0.020  1.446
 YUK  C6   C1   aromatic  1.390  0.020  1.390
 YUK  C32  C37  single    1.526  0.020  1.526
 YUK  C32  C33  single    1.531  0.020  1.531
 YUK  C37  C36  single    1.524  0.020  1.524
 YUK  C3   C2   aromatic  1.387  0.020  1.387
 YUK  C1   C2   aromatic  1.388  0.020  1.388
 YUK  C33  C34  single    1.524  0.020  1.524
 YUK  C36  C35  single    1.520  0.020  1.520
 YUK  O38  C35  single    1.413  0.020  1.413
 YUK  C34  C35  single    1.525  0.020  1.525
 YUK  N29  H1   single    0.860  0.020  1.020
 YUK  N29  H2   single    0.860  0.020  1.020
 YUK  N31  H3   single    0.860  0.020  1.020
 YUK  C32  H4   single    0.970  0.020  1.090
 YUK  C37  H5   single    0.970  0.020  1.090
 YUK  C37  H6   single    0.970  0.020  1.090
 YUK  C36  H7   single    0.970  0.020  1.090
 YUK  C36  H8   single    0.970  0.020  1.090
 YUK  C35  H9   single    0.970  0.020  1.090
 YUK  O38  H10  single    0.850  0.020  0.980
 YUK  C34  H11  single    0.970  0.020  1.090
 YUK  C34  H12  single    0.970  0.020  1.090
 YUK  C33  H13  single    0.970  0.020  1.090
 YUK  C33  H14  single    0.970  0.020  1.090
 YUK  C23  H15  single    0.930  0.020  1.080
 YUK  C27  H16  single    0.930  0.020  1.080
 YUK  C26  H17  single    0.930  0.020  1.080
 YUK  C19  H18  single    0.930  0.020  1.080
 YUK  C18  H19  single    0.930  0.020  1.080
 YUK  C17  H20  single    0.930  0.020  1.080
 YUK  C16  H21  single    0.930  0.020  1.080
 YUK  C15  H22  single    0.930  0.020  1.080
 YUK  C9   H23  single    0.930  0.020  1.080
 YUK  C11  H24  single    0.930  0.020  1.080
 YUK  C3   H25  single    0.930  0.020  1.080
 YUK  C2   H26  single    0.930  0.020  1.080
 YUK  C1   H27  single    0.930  0.020  1.080
 YUK  C6   H28  single    0.930  0.020  1.080
 YUK  C5   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
 YUK  C25  C28  N29  116.83  3.000
 YUK  C25  C28  O30  122.31  3.000
 YUK  N29  C28  O30  120.86  3.000
 YUK  H2   N29  H1   116.62  3.000
 YUK  H2   N29  C28  122.90  3.000
 YUK  H1   N29  C28  118.85  3.000
 YUK  C26  C25  C24  118.92  3.000
 YUK  C24  C25  C28  120.98  3.000
 YUK  C26  C25  C28  120.09  3.000
 YUK  C23  C24  N31  120.45  3.000
 YUK  N31  C24  C25  122.01  3.000
 YUK  C23  C24  C25  117.54  3.000
 YUK  H3   N31  C32  117.67  3.000
 YUK  H3   N31  C24  115.61  3.000
 YUK  C32  N31  C24  125.56  3.000
 YUK  H4   C32  C33  108.58  3.000
 YUK  H4   C32  C37  107.25  3.000
 YUK  C33  C32  C37  110.27  3.000
 YUK  H4   C32  N31  109.23  3.000
 YUK  C33  C32  N31  112.61  3.000
 YUK  C37  C32  N31  108.75  3.000
 YUK  H6   C37  H5   106.79  3.000
 YUK  H6   C37  C36  109.97  3.000
 YUK  H5   C37  C36  109.62  3.000
 YUK  H6   C37  C32  109.76  3.000
 YUK  H5   C37  C32  109.05  3.000
 YUK  C36  C37  C32  111.53  3.000
 YUK  H8   C36  H7   106.96  3.000
 YUK  H8   C36  C35  109.16  3.000
 YUK  H7   C36  C35  110.07  3.000
 YUK  H8   C36  C37  109.53  3.000
 YUK  H7   C36  C37  109.72  3.000
 YUK  C35  C36  C37  111.29  3.000
 YUK  H9   C35  C34  107.83  3.000
 YUK  H9   C35  O38  110.29  3.000
 YUK  C34  C35  O38  112.28  3.000
 YUK  H9   C35  C36  107.91  3.000
 YUK  C34  C35  C36  110.44  3.000
 YUK  O38  C35  C36  108.00  3.000
 YUK  H10  O38  C35  108.16  3.000
 YUK  H12  C34  H11  106.91  3.000
 YUK  H12  C34  C33  109.92  3.000
 YUK  H11  C34  C33  109.79  3.000
 YUK  H12  C34  C35  109.11  3.000
 YUK  H11  C34  C35  110.12  3.000
 YUK  C33  C34  C35  110.90  3.000
 YUK  H14  C33  H13  106.56  3.000
 YUK  H14  C33  C34  109.95  3.000
 YUK  H13  C33  C34  110.06  3.000
 YUK  H14  C33  C32  108.53  3.000
 YUK  H13  C33  C32  110.59  3.000
 YUK  C34  C33  C32  111.04  3.000
 YUK  H15  C23  C22  118.31  3.000
 YUK  H15  C23  C24  119.65  3.000
 YUK  C22  C23  C24  122.03  3.000
 YUK  C21  C22  C27  120.82  3.000
 YUK  C21  C22  C23  119.03  3.000
 YUK  C27  C22  C23  120.10  3.000
 YUK  H16  C27  C26  120.13  3.000
 YUK  H16  C27  C22  121.15  3.000
 YUK  C26  C27  C22  118.71  3.000
 YUK  H17  C26  C27  117.73  3.000
 YUK  H17  C26  C25  119.65  3.000
 YUK  C27  C26  C25  122.61  3.000
 YUK  C14  C21  N20  122.61  3.000
 YUK  C14  C21  C22  121.25  3.000
 YUK  N20  C21  C22  116.14  3.000
 YUK  C19  N20  C21  119.18  3.000
 YUK  H18  C19  C18  120.35  3.000
 YUK  H18  C19  N20  115.89  3.000
 YUK  C18  C19  N20  123.76  3.000
 YUK  H19  C18  C13  121.45  3.000
 YUK  H19  C18  C19  119.85  3.000
 YUK  C13  C18  C19  118.70  3.000
 YUK  C12  C13  C14  118.45  3.000
 YUK  C12  C13  C18  123.39  3.000
 YUK  C14  C13  C18  118.16  3.000
 YUK  C15  C14  C13  119.33  3.000
 YUK  C15  C14  C21  123.14  3.000
 YUK  C13  C14  C21  117.52  3.000
 YUK  N10  C12  C17  119.56  3.000
 YUK  C17  C12  C13  121.01  3.000
 YUK  N10  C12  C13  119.43  3.000
 YUK  H20  C17  C16  119.95  3.000
 YUK  H20  C17  C12  119.84  3.000
 YUK  C16  C17  C12  120.20  3.000
 YUK  H21  C16  C15  120.21  3.000
 YUK  H21  C16  C17  119.38  3.000
 YUK  C15  C16  C17  120.41  3.000
 YUK  H22  C15  C16  119.57  3.000
 YUK  H22  C15  C14  119.85  3.000
 YUK  C16  C15  C14  120.58  3.000
 YUK  C11  N10  C9   107.03  3.000
 YUK  C11  N10  C12  126.21  3.000
 YUK  C9   N10  C12  126.75  3.000
 YUK  H23  C9   N8   126.43  3.000
 YUK  H23  C9   N10  122.00  3.000
 YUK  N8   C9   N10  111.56  3.000
 YUK  C7   N8   C9   106.20  3.000
 YUK  C4   C7   C11  128.49  3.000
 YUK  C4   C7   N8   122.04  3.000
 YUK  C11  C7   N8   109.46  3.000
 YUK  H24  C11  C7   132.82  3.000
 YUK  H24  C11  N10  121.44  3.000
 YUK  C7   C11  N10  105.74  3.000
 YUK  C5   C4   C3   118.44  3.000
 YUK  C3   C4   C7   120.48  3.000
 YUK  C5   C4   C7   121.08  3.000
 YUK  H25  C3   C2   119.74  3.000
 YUK  H25  C3   C4   119.57  3.000
 YUK  C2   C3   C4   120.70  3.000
 YUK  H26  C2   C1   120.02  3.000
 YUK  H26  C2   C3   119.58  3.000
 YUK  C1   C2   C3   120.40  3.000
 YUK  H27  C1   C6   120.30  3.000
 YUK  H27  C1   C2   120.36  3.000
 YUK  C6   C1   C2   119.34  3.000
 YUK  H28  C6   C5   119.58  3.000
 YUK  H28  C6   C1   120.10  3.000
 YUK  C5   C6   C1   120.33  3.000
 YUK  H29  C5   C6   119.06  3.000
 YUK  H29  C5   C4   120.15  3.000
 YUK  C6   C5   C4   120.79  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
 YUK  CONST_01  C22  C27  C26  C25    0.00   0.0  0
 YUK  CONST_02  C22  C23  C24  C25    0.00   0.0  0
 YUK  CONST_03  C27  C26  C25  C24    0.00   0.0  0
 YUK  CONST_04  C27  C22  C23  C24    0.00   0.0  0
 YUK  CONST_05  C21  C22  C23  C24  180.00   0.0  0
 YUK  CONST_06  C26  C27  C22  C23    0.00   0.0  0
 YUK  CONST_09  C26  C25  C24  C23    0.00   0.0  0
 YUK  CONST_10  C19  N20  C21  C22  180.00   0.0  0
 YUK  CONST_11  C13  C14  C21  C22  180.00   0.0  0
 YUK  CONST_12  C15  C14  C21  C22    0.00   0.0  0
 YUK  CONST_15  C21  C22  C27  C26  180.00   0.0  0
 YUK  CONST_16  C18  C19  N20  C21    0.00   0.0  0
 YUK  CONST_17  C18  C13  C14  C21    0.00   0.0  0
 YUK  CONST_18  C12  C13  C14  C21  180.00   0.0  0
 YUK  CONST_19  C16  C15  C14  C21  180.00   0.0  0
 YUK  CONST_20  C13  C18  C19  N20    0.00   0.0  0
 YUK  CONST_21  C13  C14  C21  N20    0.00   0.0  0
 YUK  CONST_22  C15  C14  C21  N20  180.00   0.0  0
 YUK  CONST_23  C14  C21  N20  C19    0.00   0.0  0
 YUK  CONST_24  C14  C13  C18  C19    0.00   0.0  0
 YUK  CONST_25  C12  C13  C18  C19  180.00   0.0  0
 YUK  CONST_26  C15  C14  C13  C18  180.00   0.0  0
 YUK  CONST_27  N10  C12  C13  C18    0.00   0.0  0
 YUK  CONST_28  C17  C12  C13  C18  180.00   0.0  0
 YUK  CONST_29  C16  C15  C14  C13    0.00   0.0  0
 YUK  CONST_32  C16  C17  C12  C13    0.00   0.0  0
 YUK  CONST_33  N10  C12  C13  C14  180.00   0.0  0
 YUK  CONST_34  C17  C12  C13  C14    0.00   0.0  0
 YUK  CONST_35  C17  C16  C15  C14    0.00   0.0  0
 YUK  CONST_36  C15  C14  C13  C12    0.00   0.0  0
 YUK  CONST_37  N8   C9   N10  C12  180.00   0.0  0
 YUK  CONST_38  C7   C11  N10  C12  180.00   0.0  0
 YUK  CONST_39  C15  C16  C17  C12    0.00   0.0  0
 YUK  CONST_42  N10  C12  C17  C16  180.00   0.0  0
 YUK  CONST_43  C7   N8   C9   N10    0.00   0.0  0
 YUK  CONST_44  N8   C7   C11  N10    0.00   0.0  0
 YUK  CONST_45  C4   C7   C11  N10  180.00   0.0  0
 YUK  CONST_46  C11  C7   N8   C9     0.00   0.0  0
 YUK  CONST_47  C4   C7   N8   C9   180.00   0.0  0
 YUK  CONST_48  C7   C11  N10  C9     0.00   0.0  0
 YUK  CONST_49  C11  N10  C9   N8     0.00   0.0  0
 YUK  CONST_50  C5   C4   C7   N8   180.00   0.0  0
 YUK  CONST_51  C3   C4   C7   N8     0.00   0.0  0
 YUK  CONST_52  C6   C5   C4   C7   180.00   0.0  0
 YUK  CONST_53  C2   C3   C4   C7   180.00   0.0  0
 YUK  CONST_54  C5   C4   C7   C11    0.00   0.0  0
 YUK  CONST_55  C3   C4   C7   C11  180.00   0.0  0
 YUK  CONST_56  C1   C6   C5   C4     0.00   0.0  0
 YUK  CONST_57  C1   C2   C3   C4     0.00   0.0  0
 YUK  CONST_58  C6   C5   C4   C3     0.00   0.0  0
 YUK  CONST_59  C6   C1   C2   C3     0.00   0.0  0
 YUK  CONST_60  C5   C4   C3   C2     0.00   0.0  0
 YUK  CONST_61  C5   C6   C1   C2     0.00   0.0  0
 YUK  CONST_62  C27  C26  C25  C28  180.00   0.0  0
 YUK  CONST_63  C23  C24  C25  C28  180.00   0.0  0
 YUK  CONST_64  C26  C25  C24  N31  180.00   0.0  0
 YUK  CONST_65  C22  C23  C24  N31  180.00   0.0  0
 YUK  CONST_66  C32  N31  C24  C25  180.00   0.0  0
 YUK  CONST_67  C23  C24  N31  C32    0.00   0.0  0
 YUK  CONST_68  H16  C27  C26  C25  180.00   0.0  0
 YUK  CONST_69  H15  C23  C24  C25  180.00   0.0  0
 YUK  CONST_70  H17  C26  C25  C24  180.00   0.0  0
 YUK  CONST_71  H18  C19  N20  C21  180.00   0.0  0
 YUK  CONST_72  H22  C15  C14  C21    0.00   0.0  0
 YUK  CONST_73  H19  C18  C19  N20  180.00   0.0  0
 YUK  CONST_74  H20  C17  C12  C13  180.00   0.0  0
 YUK  CONST_75  H21  C16  C15  C14  180.00   0.0  0
 YUK  CONST_76  H23  C9   N10  C12    0.00   0.0  0
 YUK  CONST_77  H24  C11  N10  C12    0.00   0.0  0
 YUK  CONST_78  H29  C5   C4   C7     0.00   0.0  0
 YUK  CONST_79  H25  C3   C4   C7     0.00   0.0  0
 YUK  CONST_80  H28  C6   C5   C4   180.00   0.0  0
 YUK  CONST_81  H26  C2   C3   C4   180.00   0.0  0
 YUK  CONST_82  H27  C1   C2   C3   180.00   0.0  0
 YUK  CONST_83  H3   N31  C24  C25    0.00   0.0  0
 YUK  CONST_84  H1   N29  C28  C25  180.00   0.0  0
 YUK  CONST_85  H2   N29  C28  C25    0.00   0.0  0
 YUK  Var_01    C35  C36  C37  C32   55.96  30.0  1
 YUK  Var_02    C35  C34  C33  C32  -57.22  30.0  1
 YUK  Var_03    C26  C25  C28  O30  158.80  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
 YUK  chir_01  C32  N31  C37  C33  positiv
 YUK  chir_02  C35  O38  C36  C34  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
 YUK  plan-1  C12  0.020
 YUK  plan-1  N10  0.020
 YUK  plan-1  C9   0.020
 YUK  plan-1  N8   0.020
 YUK  plan-1  C7   0.020
 YUK  plan-1  C11  0.020
 YUK  plan-1  C4   0.020
 YUK  plan-1  H23  0.020
 YUK  plan-1  H24  0.020
 YUK  plan-2  C28  0.020
 YUK  plan-2  C25  0.020
 YUK  plan-2  C24  0.020
 YUK  plan-2  N31  0.020
 YUK  plan-2  C23  0.020
 YUK  plan-2  C22  0.020
 YUK  plan-2  C27  0.020
 YUK  plan-2  C26  0.020
 YUK  plan-2  C21  0.020
 YUK  plan-2  H15  0.020
 YUK  plan-2  H16  0.020
 YUK  plan-2  H17  0.020
 YUK  plan-3  C7   0.020
 YUK  plan-3  C4   0.020
 YUK  plan-3  C3   0.020
 YUK  plan-3  C2   0.020
 YUK  plan-3  C1   0.020
 YUK  plan-3  C6   0.020
 YUK  plan-3  C5   0.020
 YUK  plan-3  H25  0.020
 YUK  plan-3  H26  0.020
 YUK  plan-3  H27  0.020
 YUK  plan-3  H28  0.020
 YUK  plan-3  H29  0.020
 YUK  plan-4  C22  0.020
 YUK  plan-4  C21  0.020
 YUK  plan-4  N20  0.020
 YUK  plan-4  C19  0.020
 YUK  plan-4  C18  0.020
 YUK  plan-4  C13  0.020
 YUK  plan-4  C14  0.020
 YUK  plan-4  C12  0.020
 YUK  plan-4  C17  0.020
 YUK  plan-4  C16  0.020
 YUK  plan-4  C15  0.020
 YUK  plan-4  N10  0.020
 YUK  plan-4  H18  0.020
 YUK  plan-4  H19  0.020
 YUK  plan-4  H20  0.020
 YUK  plan-4  H21  0.020
 YUK  plan-4  H22  0.020
 YUK  plan-5  C24  0.020
 YUK  plan-5  N31  0.020
 YUK  plan-5  C32  0.020
 YUK  plan-5  H3   0.020
 YUK  plan-6  O30  0.020
 YUK  plan-6  C28  0.020
 YUK  plan-6  N29  0.020
 YUK  plan-6  C25  0.020
 YUK  plan-6  H1   0.020
 YUK  plan-6  H2   0.020

