# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Tue Aug  2 20:26:08 2022
#   Inital geometry file: a 143 line input string
#   Ligand name: 4-[8-methoxy-1-[(2~{R})-1-methoxypropan-2-yl]-2-(oxan-4-yl)imidazo[4,5-c]quinolin-7-yl]-3,5-dimethyl-1,2-oxazole
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: COC[C@@H](C)n1c(nc2cnc3cc(c(OC)cc3c12)c4c(C)onc4C)C5CCOCC5
#
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
 UYK  UYK  "(R)-4-(8-methoxy-1-(1-methoxypropan-2-yl)-2-(tetrahydro-2H-pyran-4-yl)-1H-imidazo[4,5-c]quinolin-7-yl)-3,5-dimethylisoxazole"
  ligand  63  33  .  2022-08-11  2022-08-11
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as OK
;

data_comp_UYK
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
 UYK  C4   C  CH1   0  -0.199   2.9130   -4.5549  -24.4964
 UYK  C5   C  CH3   0  -0.666   2.0872   -5.8295  -24.3902
 UYK  C7   C  CR5   0   0.521   2.7044   -2.6574  -22.8906
 UYK  C10  C  CR16  0  -0.146   4.2522   -3.4753  -19.8716
 UYK  C13  C  CR16  0  -0.349   5.7921   -6.6699  -19.9526
 UYK  C15  C  CR5   0  -0.151   6.8637   -8.8694  -20.2437
 UYK  C20  C  CR5   0   0.430   6.5747  -10.1969  -20.1969
 UYK  C21  C  CH3   0  -0.752   5.3924  -10.9893  -20.6012
 UYK  C22  C  CR6   0   0.377   5.5557   -7.7484  -22.0740
 UYK  C24  C  CH3   0  -0.448   5.3723   -8.8992  -24.1407
 UYK  C26  C  CR66  0   0.162   4.5432   -5.5611  -21.7279
 UYK  C28  C  CH1   0  -0.425   1.9131   -1.7935  -23.8203
 UYK  C25  C  CR16  0  -0.496   4.8179   -6.6837  -22.5366
 UYK  C14  C  CR6   0  -0.079   6.0538   -7.7572  -20.7444
 UYK  C12  C  CR66  0   0.136   5.0561   -5.5544  -20.3998
 UYK  C9   C  CR56  0   0.033   3.7003   -3.3558  -21.1586
 UYK  C27  C  CR56  0   0.371   3.8160   -4.3884  -22.0861
 UYK  C16  C  CR5   0   0.252   8.1692   -8.7914  -19.6747
 UYK  C29  C  CH2   0  -0.427   2.0218   -0.3149  -23.4485
 UYK  C33  C  CH2   0  -0.449   0.4282   -2.1872  -23.8299
 UYK  C30  C  CH2   0  -0.183   1.1517    0.5125  -24.3808
 UYK  C32  C  CH2   0  -0.175  -0.3534   -1.2421  -24.7288
 UYK  C1   C  CH3   0  -0.395   5.9905   -3.3904  -26.0814
 UYK  C3   C  CH2   0  -0.112   4.1990   -4.6766  -25.3018
 UYK  N11  N  N     0  -0.438   4.9004   -4.5399  -19.5048
 UYK  N8   N  N     0  -0.468   3.0162   -2.3006  -21.6774
 UYK  N18  N  N     0  -0.182   8.5988   -9.9701  -19.3330
 UYK  N6   N  NR5   0  -0.559   3.1478   -3.9219  -23.1995
 UYK  O19  O  O     0  -0.344   7.6044  -10.8489  -19.6544
 UYK  O31  O  O2    0  -0.477  -0.1981    0.1051  -24.3475
 UYK  O23  O  O2    0  -0.459   5.8658   -8.8202  -22.8179
 UYK  O2   O  O2    0  -0.477   4.7526   -3.3956  -25.4160
 UYK  H1   H  HCH1  0   0.293   2.2937   -3.8532  -25.0520
 UYK  H2   H  HCH3  0   0.257   1.1175   -5.6013  -23.9489
 UYK  H3   H  HCH3  0   0.251   1.9126   -6.2327  -25.3873
 UYK  H4   H  HCH3  0   0.244   2.5457   -6.6111  -23.7909
 UYK  H5   H  HCR6  0   0.259   4.1412   -2.6675  -19.1546
 UYK  H6   H  HCR6  0   0.258   6.1533   -6.6460  -18.9319
 UYK  H7   H  HCH3  0   0.262  10.0124   -7.8484  -19.1630
 UYK  H8   H  HCH3  0   0.257   9.0722   -7.0051  -20.4020
 UYK  H9   H  HCH3  0   0.260   8.5765   -6.9243  -18.7196
 UYK  H10  H  HCH3  0   0.267   5.1486  -11.7403  -19.8500
 UYK  H11  H  HCH3  0   0.261   4.5293  -10.3404  -20.7293
 UYK  H12  H  HCH3  0   0.269   5.5687  -11.5054  -21.5460
 UYK  H13  H  HCH3  0   0.265   5.7222   -9.8463  -24.5430
 UYK  H14  H  HCH3  0   0.233   4.2795   -8.8846  -24.1684
 UYK  H15  H  HCH3  0   0.234   5.7523   -8.0871  -24.7666
 UYK  H16  H  HCH1  0   0.265   2.3072   -1.9003  -24.8370
 UYK  H17  H  HCR6  0   0.264   4.4649   -6.7070  -23.5511
 UYK  H18  H  HCH2  0   0.244   3.0565    0.0263  -23.5232
 UYK  H19  H  HCH2  0   0.234   1.7037   -0.1632  -22.4151
 UYK  H20  H  HCH2  0   0.241   0.0396   -2.1434  -22.8086
 UYK  H21  H  HCH2  0   0.251   0.2846   -3.2115  -24.1832
 UYK  H22  H  HCH2  0   0.196   1.5458    0.4463  -25.4063
 UYK  H23  H  HCH2  0   0.237   1.1746    1.5639  -24.0896
 UYK  H24  H  HCH2  0   0.238  -1.4199   -1.4681  -24.6827
 UYK  H25  H  HCH2  0   0.198  -0.0299   -1.3858  -25.7709
 UYK  H26  H  HCH3  0   0.235   6.3570   -2.3651  -26.0972
 UYK  H27  H  HCH3  0   0.207   6.7315   -4.0167  -25.5710
 UYK  H28  H  HCH3  0   0.206   5.9041   -3.7448  -27.1151
 UYK  H29  H  HCH2  0   0.224   3.9421   -5.0971  -26.2841
 UYK  H30  H  HCH2  0   0.210   4.9173   -5.3668  -24.8435
 UYK  C17  C  CH3   0  -0.745   9.0064   -7.5786  -19.4778

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
 UYK  C1   O2   single    1.405  0.020  1.405
 UYK  O2   C3   single    1.400  0.020  1.400
 UYK  C3   C4   single    1.522  0.020  1.522
 UYK  C32  O31  single    1.409  0.020  1.409
 UYK  C32  C33  single    1.521  0.020  1.521
 UYK  C4   C5   single    1.522  0.020  1.522
 UYK  C4   N6   single    1.462  0.020  1.462
 UYK  C30  O31  single    1.410  0.020  1.410
 UYK  C30  C29  single    1.520  0.020  1.520
 UYK  C24  O23  single    1.414  0.020  1.414
 UYK  C33  C28  single    1.536  0.020  1.536
 UYK  C28  C29  single    1.529  0.020  1.529
 UYK  C28  C7   single    1.496  0.020  1.496
 UYK  N6   C7   aromatic  1.375  0.020  1.375
 UYK  N6   C27  aromatic  1.380  0.020  1.380
 UYK  C7   N8   aromatic  1.302  0.020  1.302
 UYK  O23  C22  single    1.341  0.020  1.341
 UYK  C25  C22  aromatic  1.375  0.020  1.375
 UYK  C25  C26  aromatic  1.411  0.020  1.411
 UYK  C27  C26  aromatic  1.426  0.020  1.426
 UYK  C27  C9   aromatic  1.393  0.020  1.393
 UYK  C22  C14  aromatic  1.420  0.020  1.420
 UYK  C26  C12  aromatic  1.424  0.020  1.424
 UYK  N8   C9   aromatic  1.360  0.020  1.360
 UYK  C9   C10  aromatic  1.405  0.020  1.405
 UYK  C14  C15  single    1.464  0.020  1.464
 UYK  C14  C13  aromatic  1.370  0.020  1.370
 UYK  C21  C20  single    1.480  0.020  1.480
 UYK  C12  C13  aromatic  1.409  0.020  1.409
 UYK  C12  N11  aromatic  1.362  0.020  1.362
 UYK  C15  C20  aromatic  1.359  0.020  1.359
 UYK  C15  C16  aromatic  1.426  0.020  1.426
 UYK  C20  O19  aromatic  1.334  0.020  1.334
 UYK  C10  N11  aromatic  1.299  0.020  1.299
 UYK  C16  C17  single    1.487  0.020  1.487
 UYK  C16  N18  aromatic  1.300  0.020  1.300
 UYK  O19  N18  aromatic  1.365  0.020  1.365
 UYK  C4   H1   single    0.970  0.020  1.090
 UYK  C5   H2   single    0.970  0.020  1.090
 UYK  C5   H3   single    0.970  0.020  1.090
 UYK  C5   H4   single    0.970  0.020  1.090
 UYK  C10  H5   single    0.930  0.020  1.080
 UYK  C13  H6   single    0.930  0.020  1.080
 UYK  C17  H7   single    0.970  0.020  1.090
 UYK  C17  H8   single    0.970  0.020  1.090
 UYK  C17  H9   single    0.970  0.020  1.090
 UYK  C21  H10  single    0.970  0.020  1.090
 UYK  C21  H11  single    0.970  0.020  1.090
 UYK  C21  H12  single    0.970  0.020  1.090
 UYK  C24  H13  single    0.970  0.020  1.090
 UYK  C24  H14  single    0.970  0.020  1.090
 UYK  C24  H15  single    0.970  0.020  1.090
 UYK  C28  H16  single    0.970  0.020  1.090
 UYK  C25  H17  single    0.930  0.020  1.080
 UYK  C29  H18  single    0.970  0.020  1.090
 UYK  C29  H19  single    0.970  0.020  1.090
 UYK  C33  H20  single    0.970  0.020  1.090
 UYK  C33  H21  single    0.970  0.020  1.090
 UYK  C30  H22  single    0.970  0.020  1.090
 UYK  C30  H23  single    0.970  0.020  1.090
 UYK  C32  H24  single    0.970  0.020  1.090
 UYK  C32  H25  single    0.970  0.020  1.090
 UYK  C1   H26  single    0.970  0.020  1.090
 UYK  C1   H27  single    0.970  0.020  1.090
 UYK  C1   H28  single    0.970  0.020  1.090
 UYK  C3   H29  single    0.970  0.020  1.090
 UYK  C3   H30  single    0.970  0.020  1.090

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
 UYK  H1   C4   N6   105.37  3.000
 UYK  H1   C4   C3   105.20  3.000
 UYK  N6   C4   C3   111.61  3.000
 UYK  H1   C4   C5   105.47  3.000
 UYK  N6   C4   C5   112.81  3.000
 UYK  C3   C4   C5   115.35  3.000
 UYK  H4   C5   H3   107.82  3.000
 UYK  H4   C5   H2   107.63  3.000
 UYK  H3   C5   H2   107.79  3.000
 UYK  H4   C5   C4   114.33  3.000
 UYK  H3   C5   C4   109.44  3.000
 UYK  H2   C5   C4   109.61  3.000
 UYK  N6   C7   N8   112.58  3.000
 UYK  N8   C7   C28  123.19  3.000
 UYK  N6   C7   C28  124.20  3.000
 UYK  H5   C10  N11  118.30  3.000
 UYK  H5   C10  C9   120.09  3.000
 UYK  N11  C10  C9   121.61  3.000
 UYK  H6   C13  C12  117.11  3.000
 UYK  H6   C13  C14  119.90  3.000
 UYK  C12  C13  C14  122.99  3.000
 UYK  C16  C15  C14  126.96  3.000
 UYK  C16  C15  C20  103.55  3.000
 UYK  C14  C15  C20  129.49  3.000
 UYK  O19  C20  C21  117.78  3.000
 UYK  O19  C20  C15  109.10  3.000
 UYK  C21  C20  C15  133.12  3.000
 UYK  H12  C21  H11  107.98  3.000
 UYK  H12  C21  H10  107.88  3.000
 UYK  H11  C21  H10  108.35  3.000
 UYK  H12  C21  C20  111.15  3.000
 UYK  H11  C21  C20  110.29  3.000
 UYK  H10  C21  C20  111.06  3.000
 UYK  O23  C22  C14  115.69  3.000
 UYK  C14  C22  C25  120.52  3.000
 UYK  O23  C22  C25  123.79  3.000
 UYK  H15  C24  H14  108.84  3.000
 UYK  H15  C24  H13  108.88  3.000
 UYK  H14  C24  H13  108.91  3.000
 UYK  H15  C24  O23  111.89  3.000
 UYK  H14  C24  O23  111.82  3.000
 UYK  H13  C24  O23  106.41  3.000
 UYK  C27  C26  C12  114.48  3.000
 UYK  C12  C26  C25  117.93  3.000
 UYK  C27  C26  C25  127.59  3.000
 UYK  H16  C28  C33  108.48  3.000
 UYK  H16  C28  C29  107.12  3.000
 UYK  C33  C28  C29  108.55  3.000
 UYK  H16  C28  C7   109.28  3.000
 UYK  C29  C28  C7   111.71  3.000
 UYK  C33  C28  C7   111.54  3.000
 UYK  H17  C25  C26  119.64  3.000
 UYK  H17  C25  C22  118.49  3.000
 UYK  C26  C25  C22  121.85  3.000
 UYK  C22  C14  C15  121.27  3.000
 UYK  C15  C14  C13  120.72  3.000
 UYK  C22  C14  C13  117.98  3.000
 UYK  N11  C12  C26  125.13  3.000
 UYK  N11  C12  C13  116.16  3.000
 UYK  C26  C12  C13  118.71  3.000
 UYK  N8   C9   C27  111.28  3.000
 UYK  N8   C9   C10  127.78  3.000
 UYK  C27  C9   C10  120.94  3.000
 UYK  N6   C27  C9   104.27  3.000
 UYK  C9   C27  C26  119.00  3.000
 UYK  N6   C27  C26  136.71  3.000
 UYK  N18  C16  C17  121.24  3.000
 UYK  N18  C16  C15  110.96  3.000
 UYK  C17  C16  C15  127.80  3.000
 UYK  H19  C29  H18  107.30  3.000
 UYK  H19  C29  C30  109.76  3.000
 UYK  H18  C29  C30  109.29  3.000
 UYK  H19  C29  C28  110.11  3.000
 UYK  H18  C29  C28  110.67  3.000
 UYK  C30  C29  C28  109.67  3.000
 UYK  H21  C33  H20  107.02  3.000
 UYK  H21  C33  C32  108.89  3.000
 UYK  H20  C33  C32  110.15  3.000
 UYK  H21  C33  C28  111.67  3.000
 UYK  H20  C33  C28  109.12  3.000
 UYK  C32  C33  C28  109.95  3.000
 UYK  H23  C30  H22  107.40  3.000
 UYK  H23  C30  O31  106.98  3.000
 UYK  H22  C30  O31  110.32  3.000
 UYK  H23  C30  C29  110.41  3.000
 UYK  H22  C30  C29  109.50  3.000
 UYK  O31  C30  C29  112.09  3.000
 UYK  H25  C32  H24  107.47  3.000
 UYK  H25  C32  O31  110.41  3.000
 UYK  H24  C32  O31  107.12  3.000
 UYK  H25  C32  C33  109.12  3.000
 UYK  H24  C32  C33  110.41  3.000
 UYK  O31  C32  C33  112.19  3.000
 UYK  H28  C1   H27  107.91  3.000
 UYK  H28  C1   H26  108.49  3.000
 UYK  H27  C1   H26  108.49  3.000
 UYK  H28  C1   O2   112.08  3.000
 UYK  H27  C1   O2   111.89  3.000
 UYK  H26  C1   O2   107.87  3.000
 UYK  H30  C3   H29  106.61  3.000
 UYK  H30  C3   O2   110.54  3.000
 UYK  H29  C3   O2   111.69  3.000
 UYK  H30  C3   C4   112.50  3.000
 UYK  H29  C3   C4   107.82  3.000
 UYK  O2   C3   C4   107.70  3.000
 UYK  C12  N11  C10  118.81  3.000
 UYK  C9   N8   C7   105.25  3.000
 UYK  O19  N18  C16  106.32  3.000
 UYK  C27  N6   C7   106.60  3.000
 UYK  C27  N6   C4   130.33  3.000
 UYK  C7   N6   C4   123.07  3.000
 UYK  N18  O19  C20  110.08  3.000
 UYK  C32  O31  C30  112.05  3.000
 UYK  C24  O23  C22  118.88  3.000
 UYK  C3   O2   C1   112.97  3.000
 UYK  H9   C17  H8   107.33  3.000
 UYK  H9   C17  H7   108.20  3.000
 UYK  H8   C17  H7   108.67  3.000
 UYK  H9   C17  C16  111.08  3.000
 UYK  H8   C17  C16  110.54  3.000
 UYK  H7   C17  C16  110.89  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
 UYK  CONST_01  C26  C27  N6   C7    180.00   0.0  0
 UYK  CONST_02  C9   C27  N6   C7      0.00   0.0  0
 UYK  CONST_03  C27  C9   N8   C7      0.00   0.0  0
 UYK  CONST_04  C10  C9   N8   C7    180.00   0.0  0
 UYK  CONST_05  N6   C27  C9   C10   180.00   0.0  0
 UYK  CONST_06  C26  C27  C9   C10     0.00   0.0  0
 UYK  CONST_07  C26  C12  N11  C10     0.00   0.0  0
 UYK  CONST_08  C13  C12  N11  C10   180.00   0.0  0
 UYK  CONST_09  C25  C22  C14  C13     0.00   0.0  0
 UYK  CONST_12  C25  C26  C12  C13     0.00   0.0  0
 UYK  CONST_13  C27  C26  C12  C13   180.00   0.0  0
 UYK  CONST_14  C25  C22  C14  C15   180.00   0.0  0
 UYK  CONST_15  C12  C13  C14  C15   180.00   0.0  0
 UYK  CONST_16  N18  O19  C20  C15     0.00   0.0  0
 UYK  CONST_17  O19  N18  C16  C15     0.00   0.0  0
 UYK  CONST_19  N18  C16  C15  C20     0.00   0.0  0
 UYK  CONST_20  C16  N18  O19  C20     0.00   0.0  0
 UYK  CONST_21  C27  C26  C25  C22   180.00   0.0  0
 UYK  CONST_22  C12  C26  C25  C22     0.00   0.0  0
 UYK  CONST_24  C12  C13  C14  C22     0.00   0.0  0
 UYK  CONST_25  C14  C22  C25  C26     0.00   0.0  0
 UYK  CONST_26  N8   C9   C27  C26   180.00   0.0  0
 UYK  CONST_27  C14  C13  C12  C26     0.00   0.0  0
 UYK  CONST_28  N6   C27  C26  C25     0.00   0.0  0
 UYK  CONST_29  C9   C27  C26  C25   180.00   0.0  0
 UYK  CONST_30  N11  C12  C26  C25   180.00   0.0  0
 UYK  CONST_31  O19  C20  C15  C14   180.00   0.0  0
 UYK  CONST_32  N18  C16  C15  C14   180.00   0.0  0
 UYK  CONST_33  N11  C12  C13  C14   180.00   0.0  0
 UYK  CONST_34  N6   C27  C26  C12   180.00   0.0  0
 UYK  CONST_35  C9   C27  C26  C12     0.00   0.0  0
 UYK  CONST_36  C9   C10  N11  C12     0.00   0.0  0
 UYK  CONST_37  N6   C7   N8   C9      0.00   0.0  0
 UYK  CONST_38  N8   C7   N6   C27     0.00   0.0  0
 UYK  CONST_39  N11  C12  C26  C27     0.00   0.0  0
 UYK  CONST_40  N11  C10  C9   C27     0.00   0.0  0
 UYK  CONST_41  O19  C20  C15  C16     0.00   0.0  0
 UYK  CONST_42  N8   C9   C10  N11   180.00   0.0  0
 UYK  CONST_43  N6   C27  C9   N8      0.00   0.0  0
 UYK  CONST_44  C27  N6   C7   C28   180.00   0.0  0
 UYK  CONST_45  C9   N8   C7   C28   180.00   0.0  0
 UYK  CONST_46  C28  C7   N6   C4      0.00   0.0  0
 UYK  CONST_47  N8   C7   N6   C4    180.00   0.0  0
 UYK  CONST_48  C26  C27  N6   C4      0.00   0.0  0
 UYK  CONST_49  C9   C27  N6   C4    180.00   0.0  0
 UYK  CONST_50  O23  C22  C14  C13   180.00   0.0  0
 UYK  CONST_51  O23  C22  C14  C15     0.00   0.0  0
 UYK  CONST_52  C14  C15  C16  C17     0.00   0.0  0
 UYK  CONST_53  C20  C15  C16  C17   180.00   0.0  0
 UYK  CONST_54  O19  N18  C16  C17   180.00   0.0  0
 UYK  CONST_55  C14  C15  C20  C21     0.00   0.0  0
 UYK  CONST_56  C16  C15  C20  C21   180.00   0.0  0
 UYK  CONST_57  N18  O19  C20  C21   180.00   0.0  0
 UYK  CONST_58  O23  C22  C25  C26   180.00   0.0  0
 UYK  CONST_59  H6   C13  C14  C15     0.00   0.0  0
 UYK  CONST_60  H6   C13  C14  C22   180.00   0.0  0
 UYK  CONST_61  H6   C13  C12  C26   180.00   0.0  0
 UYK  CONST_62  H17  C25  C22  C14   180.00   0.0  0
 UYK  CONST_63  H17  C25  C26  C12   180.00   0.0  0
 UYK  CONST_64  H5   C10  N11  C12   180.00   0.0  0
 UYK  CONST_65  H17  C25  C26  C27     0.00   0.0  0
 UYK  CONST_66  H5   C10  C9   C27   180.00   0.0  0
 UYK  CONST_67  H6   C13  C12  N11     0.00   0.0  0
 UYK  CONST_68  H5   C10  C9   N8      0.00   0.0  0
 UYK  Var_01    O31  C32  C33  C28   -56.36  30.0  1
 UYK  Var_02    O31  C30  C29  C28    57.53  30.0  1
 UYK  Var_03    C32  O31  C30  C29   -59.75  30.0  1
 UYK  Var_04    C30  O31  C32  C33    59.14  30.0  1
 UYK  Var_05    H24  C32  C33  C28  -175.76  30.0  1
 UYK  Var_06    H25  C32  C33  C28    66.33  30.0  1
 UYK  Var_07    H22  C30  C29  C28   -65.24  30.0  1
 UYK  Var_08    H23  C30  C29  C28   176.71  30.0  1
 UYK  Var_09    H24  C32  O31  C30  -179.55  30.0  1
 UYK  Var_10    H25  C32  O31  C30   -62.82  30.0  1
 UYK  Var_11    H22  C30  O31  C32    62.55  30.0  1
 UYK  Var_12    H23  C30  O31  C32   179.08  30.0  1
 UYK  Var_13    H20  C33  C32  O31    63.93  30.0  1
 UYK  Var_14    H21  C33  C32  O31  -179.00  30.0  1
 UYK  Var_15    H18  C29  C30  O31   179.02  30.0  1
 UYK  Var_16    H19  C29  C30  O31   -63.56  30.0  1
 UYK  Var_17    C25  C22  O23  C24    -2.44  30.0  2
 UYK  Var_18    C14  C22  O23  C24   178.23  30.0  2
 UYK  Var_19    H10  C21  C20  C15  -137.05  30.0  2
 UYK  Var_20    H11  C21  C20  C15   -16.90  30.0  2
 UYK  Var_21    H12  C21  C20  C15   102.83  30.0  2
 UYK  Var_22    H7   C17  C16  C15  -171.21  30.0  2
 UYK  Var_23    H8   C17  C16  C15   -50.62  30.0  2
 UYK  Var_24    H9   C17  C16  C15    68.42  30.0  2
 UYK  Var_25    H7   C17  C16  N18     7.87  30.0  2
 UYK  Var_26    H8   C17  C16  N18   128.46  30.0  2
 UYK  Var_27    H9   C17  C16  N18  -112.49  30.0  2
 UYK  Var_28    H10  C21  C20  O19    42.17  30.0  2
 UYK  Var_29    H11  C21  C20  O19   162.31  30.0  2
 UYK  Var_30    H12  C21  C20  O19   -77.96  30.0  2
 UYK  Var_31    H13  C24  O23  C22  -178.74  30.0  3
 UYK  Var_32    H14  C24  O23  C22   -59.94  30.0  3
 UYK  Var_33    H15  C24  O23  C22    62.46  30.0  3
 UYK  Var_34    C1   O2   C3   C4    176.68  30.0  2
 UYK  Var_35    H29  C3   O2   C1    -65.11  30.0  3
 UYK  Var_36    H30  C3   O2   C1     53.42  30.0  3
 UYK  Var_37    H26  C1   O2   C3   -178.34  30.0  3
 UYK  Var_38    H27  C1   O2   C3    -59.09  30.0  3
 UYK  Var_39    H28  C1   O2   C3     62.30  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
 UYK  chir_01  C4   C3   C5   N6  negativ
 UYK  chir_02  C28  C33  C29  C7  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
 UYK  plan-1  C15  0.020
 UYK  plan-1  C20  0.020
 UYK  plan-1  C21  0.020
 UYK  plan-1  C14  0.020
 UYK  plan-1  C16  0.020
 UYK  plan-1  N18  0.020
 UYK  plan-1  O19  0.020
 UYK  plan-1  C17  0.020
 UYK  plan-2  C4   0.020
 UYK  plan-2  C7   0.020
 UYK  plan-2  C10  0.020
 UYK  plan-2  C13  0.020
 UYK  plan-2  C15  0.020
 UYK  plan-2  C22  0.020
 UYK  plan-2  C26  0.020
 UYK  plan-2  C28  0.020
 UYK  plan-2  C25  0.020
 UYK  plan-2  C14  0.020
 UYK  plan-2  C12  0.020
 UYK  plan-2  C9   0.020
 UYK  plan-2  C27  0.020
 UYK  plan-2  N11  0.020
 UYK  plan-2  N8   0.020
 UYK  plan-2  N6   0.020
 UYK  plan-2  O23  0.020
 UYK  plan-2  H5   0.020
 UYK  plan-2  H6   0.020
 UYK  plan-2  H17  0.020

