# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version 1.18.1-3865-
#   - file written: Wed Jul  8 15:43:21 2020
#   Inital geometry file: a 140 line input string
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: COC(=O)[C@@H]1CC2=CC(=O)CC[C@]2(C)[C@@]34O[C@@H]3C[C@@]5(C)[C@@H](CC[C@@]56CCC(=O)O6)[C@H]14
#
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
 YNU  YNU  'None                     '  ligand  60  30  .  2022-07-22  2022-07-26
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as OK (reasonable std)
;

data_comp_YNU
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
 YNU  C1   C  CT    0   0.337  -0.8451  -0.6820   0.1366
 YNU  C3   C  CH1   0  -0.029   0.0640  -1.3883   1.0520
 YNU  C7   C  C     0   0.290  -3.1337  -0.2145  -0.7898
 YNU  C8   C  CR15  0  -0.217   1.1597   0.6811  -0.5268
 YNU  C9   C  CH1   0  -0.379  -1.2387   1.4354  -1.1324
 YNU  C10  C  C     0   0.280   3.4330   0.1440  -0.2043
 YNU  C11  C  CH2   0  -0.462   1.5718  -1.2441   1.0161
 YNU  C12  C  CH2   0  -0.517  -2.5449   0.8524  -1.6627
 YNU  C14  C  C1    0  -0.455  -4.4623  -0.2496  -0.5992
 YNU  C15  C  C     0   0.625  -1.4872   2.2666   0.1053
 YNU  C16  C  CR5   0   0.537   5.1523  -1.0285   0.8013
 YNU  C19  C  CH2   0  -0.473   3.3998   1.0858  -1.4164
 YNU  C20  C  C     0   0.406  -5.1556  -1.3081   0.1260
 YNU  C21  C  CH2   0  -0.495   3.7588   0.8618   1.1189
 YNU  O28  O  O2    0  -0.451  -0.5377   3.1732   0.2947
 YNU  C30  C  CH3   0  -0.428  -0.6311   3.9913   1.4608
 YNU  O2   O  O2    0  -0.487  -0.6790  -0.2479   1.4733
 YNU  C4   C  CH1   0  -0.290  -0.2583   0.2747  -0.8875
 YNU  C5   C  CT    0  -0.240  -2.2097  -1.2882  -0.2399
 YNU  C6   C  CR5   0  -0.104   2.0462  -0.5419  -0.2537
 YNU  O13  O  O     0  -0.460   4.5021  -0.8109  -0.3402
 YNU  C17  C  CH2   0  -0.450   1.9197   1.4799  -1.5948
 YNU  C18  C  CH2   0  -0.445  -2.8811  -1.9559   0.9677
 YNU  O22  O  O     0  -0.436  -2.4398   2.1411   0.8321
 YNU  O23  O  O     0  -0.436   6.0424  -1.8332   0.8708
 YNU  O24  O  O     0  -0.442  -6.3693  -1.3059   0.2482
 YNU  C25  C  CH2   0  -0.621   4.5967  -0.1470   1.8861
 YNU  C26  C  CH2   0  -0.581  -4.2998  -2.4169   0.6725
 YNU  C29  C  CH3   0  -0.658  -1.9690  -2.3347  -1.3467
 YNU  H1   H  HCH1  0   0.248  -0.2805  -2.3186   1.4981
 YNU  H2   H  HCR5  0   0.251   1.1367   1.2749   0.3911
 YNU  H3   H  HCH1  0   0.298  -0.8075   2.0843  -1.8985
 YNU  H4   H  HCH2  0   0.260   1.8669  -0.7047   1.9206
 YNU  H5   H  HCH2  0   0.252   2.0141  -2.2402   1.0956
 YNU  H6   H  HCH2  0   0.280  -2.3264   0.4079  -2.6405
 YNU  H7   H  HCH2  0   0.275  -3.2829   1.6347  -1.8434
 YNU  H8   H  H     0   0.248  -5.0835   0.5321  -1.0246
 YNU  H9   H  HCH2  0   0.252   4.0505   1.9476  -1.2681
 YNU  H10  H  HCH2  0   0.256   3.7701   0.5632  -2.2994
 YNU  H11  H  HCH2  0   0.274   4.3499   1.7545   0.9110
 YNU  H12  H  HCH2  0   0.265   2.8713   1.1904   1.6573
 YNU  H16  H  HCH3  0   0.252   0.2443   4.6334   1.4453
 YNU  H17  H  HCH3  0   0.241  -1.5310   4.6055   1.4447
 YNU  H18  H  HCH3  0   0.238  -0.6221   3.3909   2.3703
 YNU  H19  H  HCH1  0   0.269  -0.2073  -0.2460  -1.8488
 YNU  H20  H  HCH2  0   0.236   1.5726   1.2208  -2.5979
 YNU  H21  H  HCH2  0   0.249   1.7643   2.5513  -1.4744
 YNU  H22  H  HCH2  0   0.248  -2.2976  -2.8173   1.2963
 YNU  H23  H  HCH2  0   0.254  -2.9074  -1.2513   1.8003
 YNU  H24  H  HCH2  0   0.296   4.0084  -0.7649   2.5692
 YNU  H25  H  HCH2  0   0.300   5.4015   0.2967   2.4708
 YNU  H26  H  HCH2  0   0.273  -4.7658  -2.8220   1.5725
 YNU  H27  H  HCH2  0   0.270  -4.3041  -3.2297  -0.0622
 YNU  H28  H  HCH3  0   0.244  -1.4695  -1.9212  -2.2228
 YNU  H29  H  HCH3  0   0.247  -1.3489  -3.1481  -0.9658
 YNU  H30  H  HCH3  0   0.254  -2.9082  -2.7632  -1.6950
 YNU  C27  C  CH3   0  -0.682   2.0002  -1.5539  -1.4050
 YNU  H13  H  HCH3  0   0.242   2.1581  -1.1016  -2.3846
 YNU  H14  H  HCH3  0   0.250   2.7567  -2.3264  -1.2704
 YNU  H15  H  HCH3  0   0.243   1.0384  -2.0665  -1.4350

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
 YNU  O24  C20  double  1.220  0.020  1.220
 YNU  C20  C26  single  1.503  0.020  1.503
 YNU  C20  C14  single  1.458  0.020  1.458
 YNU  C26  C18  single  1.521  0.020  1.521
 YNU  C14  C7   double  1.343  0.020  1.343
 YNU  C18  C5   single  1.535  0.020  1.535
 YNU  C7   C5   single  1.520  0.020  1.520
 YNU  C7   C12  single  1.499  0.020  1.499
 YNU  C5   C29  single  1.542  0.020  1.542
 YNU  C5   C1   single  1.540  0.020  1.540
 YNU  O22  C15  double  1.205  0.020  1.205
 YNU  C12  C9   single  1.526  0.020  1.526
 YNU  O2   C1   single  1.415  0.020  1.415
 YNU  O2   C3   single  1.425  0.020  1.425
 YNU  C1   C3   single  1.471  0.020  1.471
 YNU  C1   C4   single  1.519  0.020  1.519
 YNU  C15  C9   single  1.511  0.020  1.511
 YNU  C15  O28  single  1.326  0.020  1.326
 YNU  C9   C4   single  1.539  0.020  1.539
 YNU  C3   C11  single  1.515  0.020  1.515
 YNU  C30  O28  single  1.428  0.020  1.428
 YNU  C4   C8   single  1.519  0.020  1.519
 YNU  C11  C6   single  1.527  0.020  1.527
 YNU  C8   C6   single  1.535  0.020  1.535
 YNU  C8   C17  single  1.535  0.020  1.535
 YNU  C6   C27  single  1.534  0.020  1.534
 YNU  C6   C10  single  1.548  0.020  1.548
 YNU  C17  C19  single  1.542  0.020  1.542
 YNU  C10  C21  single  1.540  0.020  1.540
 YNU  C10  C19  single  1.535  0.020  1.535
 YNU  C10  O13  single  1.440  0.020  1.440
 YNU  C21  C25  single  1.519  0.020  1.519
 YNU  C25  C16  single  1.504  0.020  1.504
 YNU  O13  C16  single  1.332  0.020  1.332
 YNU  C16  O23  double  1.202  0.020  1.202
 YNU  C3   H1   single  0.970  0.020  1.090
 YNU  C8   H2   single  0.970  0.020  1.090
 YNU  C9   H3   single  0.970  0.020  1.090
 YNU  C11  H4   single  0.970  0.020  1.090
 YNU  C11  H5   single  0.970  0.020  1.090
 YNU  C12  H6   single  0.970  0.020  1.090
 YNU  C12  H7   single  0.970  0.020  1.090
 YNU  C14  H8   single  0.930  0.020  1.080
 YNU  C19  H9   single  0.970  0.020  1.090
 YNU  C19  H10  single  0.970  0.020  1.090
 YNU  C21  H11  single  0.970  0.020  1.090
 YNU  C21  H12  single  0.970  0.020  1.090
 YNU  C27  H13  single  0.970  0.020  1.090
 YNU  C27  H14  single  0.970  0.020  1.090
 YNU  C27  H15  single  0.970  0.020  1.090
 YNU  C30  H16  single  0.970  0.020  1.090
 YNU  C30  H17  single  0.970  0.020  1.090
 YNU  C30  H18  single  0.970  0.020  1.090
 YNU  C4   H19  single  0.970  0.020  1.090
 YNU  C17  H20  single  0.970  0.020  1.090
 YNU  C17  H21  single  0.970  0.020  1.090
 YNU  C18  H22  single  0.970  0.020  1.090
 YNU  C18  H23  single  0.970  0.020  1.090
 YNU  C25  H24  single  0.970  0.020  1.090
 YNU  C25  H25  single  0.970  0.020  1.090
 YNU  C26  H26  single  0.970  0.020  1.090
 YNU  C26  H27  single  0.970  0.020  1.090
 YNU  C29  H28  single  0.970  0.020  1.090
 YNU  C29  H29  single  0.970  0.020  1.090
 YNU  C29  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
 YNU  C5   C1   C4   115.18  3.000
 YNU  C4   C1   O2   113.47  3.000
 YNU  C5   C1   O2   117.11  3.000
 YNU  C4   C1   C3   118.89  3.000
 YNU  O2   C1   C3    59.13  3.000
 YNU  C5   C1   C3   120.72  3.000
 YNU  H1   C3   O2   113.46  3.000
 YNU  H1   C3   C11  113.97  3.000
 YNU  O2   C3   C11  116.73  3.000
 YNU  H1   C3   C1   118.05  3.000
 YNU  C11  C3   C1   123.69  3.000
 YNU  O2   C3   C1    58.49  3.000
 YNU  C5   C7   C14  122.13  3.000
 YNU  C5   C7   C12  118.35  3.000
 YNU  C14  C7   C12  119.34  3.000
 YNU  H2   C8   C17  108.17  3.000
 YNU  H2   C8   C6   107.19  3.000
 YNU  C17  C8   C6   104.62  3.000
 YNU  H2   C8   C4   108.97  3.000
 YNU  C17  C8   C4   115.87  3.000
 YNU  C6   C8   C4   111.61  3.000
 YNU  H3   C9   C4   107.94  3.000
 YNU  H3   C9   C15  108.21  3.000
 YNU  C4   C9   C15  112.91  3.000
 YNU  H3   C9   C12  108.73  3.000
 YNU  C4   C9   C12  108.21  3.000
 YNU  C15  C9   C12  110.74  3.000
 YNU  O13  C10  C6   111.61  3.000
 YNU  O13  C10  C21  103.48  3.000
 YNU  C6   C10  C21  115.05  3.000
 YNU  O13  C10  C19  110.38  3.000
 YNU  C21  C10  C19  113.39  3.000
 YNU  C6   C10  C19  103.13  3.000
 YNU  H5   C11  H4   106.27  3.000
 YNU  H5   C11  C6   110.73  3.000
 YNU  H4   C11  C6   112.17  3.000
 YNU  H5   C11  C3   108.32  3.000
 YNU  H4   C11  C3   107.21  3.000
 YNU  C6   C11  C3   111.88  3.000
 YNU  H7   C12  H6   106.14  3.000
 YNU  H7   C12  C9   111.28  3.000
 YNU  H6   C12  C9   107.12  3.000
 YNU  H7   C12  C7   109.95  3.000
 YNU  H6   C12  C7   108.00  3.000
 YNU  C9   C12  C7   113.95  3.000
 YNU  H8   C14  C20  116.46  3.000
 YNU  H8   C14  C7   119.46  3.000
 YNU  C20  C14  C7   124.05  3.000
 YNU  O22  C15  O28  123.44  3.000
 YNU  O28  C15  C9   112.03  3.000
 YNU  O22  C15  C9   124.52  3.000
 YNU  C25  C16  O23  128.63  3.000
 YNU  O23  C16  O13  121.37  3.000
 YNU  C25  C16  O13  110.01  3.000
 YNU  H10  C19  H9   106.63  3.000
 YNU  H10  C19  C17  110.77  3.000
 YNU  H9   C19  C17  112.75  3.000
 YNU  H10  C19  C10  109.75  3.000
 YNU  H9   C19  C10  111.39  3.000
 YNU  C17  C19  C10  105.60  3.000
 YNU  C26  C20  O24  122.09  3.000
 YNU  C26  C20  C14  116.45  3.000
 YNU  O24  C20  C14  121.43  3.000
 YNU  H12  C21  H11  106.79  3.000
 YNU  H12  C21  C25  113.60  3.000
 YNU  H11  C21  C25  109.93  3.000
 YNU  H12  C21  C10  113.14  3.000
 YNU  H11  C21  C10  109.41  3.000
 YNU  C25  C21  C10  103.95  3.000
 YNU  C30  O28  C15  117.48  3.000
 YNU  H18  C30  H17  109.25  3.000
 YNU  H18  C30  H16  109.33  3.000
 YNU  H17  C30  H16  109.40  3.000
 YNU  H18  C30  O28  111.44  3.000
 YNU  H17  C30  O28  111.41  3.000
 YNU  H16  C30  O28  105.93  3.000
 YNU  C3   O2   C1    62.38  3.000
 YNU  H19  C4   C9   104.40  3.000
 YNU  H19  C4   C8   107.01  3.000
 YNU  C9   C4   C8   115.52  3.000
 YNU  H19  C4   C1   108.09  3.000
 YNU  C8   C4   C1   111.66  3.000
 YNU  C9   C4   C1   109.64  3.000
 YNU  C29  C5   C18  109.75  3.000
 YNU  C29  C5   C7   108.34  3.000
 YNU  C18  C5   C7   109.04  3.000
 YNU  C29  C5   C1   107.72  3.000
 YNU  C7   C5   C1   110.43  3.000
 YNU  C18  C5   C1   111.51  3.000
 YNU  C27  C6   C11  108.16  3.000
 YNU  C27  C6   C10  110.08  3.000
 YNU  C11  C6   C10  117.11  3.000
 YNU  C10  C6   C8    99.79  3.000
 YNU  C27  C6   C8   112.02  3.000
 YNU  C11  C6   C8   109.57  3.000
 YNU  C16  O13  C10  112.95  3.000
 YNU  H21  C17  H20  106.82  3.000
 YNU  H21  C17  C19  112.06  3.000
 YNU  H20  C17  C19  110.52  3.000
 YNU  H21  C17  C8   111.36  3.000
 YNU  H20  C17  C8   110.98  3.000
 YNU  C19  C17  C8   105.17  3.000
 YNU  H23  C18  H22  107.04  3.000
 YNU  H23  C18  C26  108.75  3.000
 YNU  H22  C18  C26  108.54  3.000
 YNU  H23  C18  C5   109.27  3.000
 YNU  H22  C18  C5   110.27  3.000
 YNU  C26  C18  C5   112.79  3.000
 YNU  H25  C25  H24  107.01  3.000
 YNU  H25  C25  C21  114.08  3.000
 YNU  H24  C25  C21  113.21  3.000
 YNU  H25  C25  C16  110.67  3.000
 YNU  H24  C25  C16  108.56  3.000
 YNU  C21  C25  C16  103.22  3.000
 YNU  H27  C26  H26  106.02  3.000
 YNU  H27  C26  C18  111.03  3.000
 YNU  H26  C26  C18  110.53  3.000
 YNU  H27  C26  C20  107.52  3.000
 YNU  H26  C26  C20  109.29  3.000
 YNU  C18  C26  C20  112.21  3.000
 YNU  H30  C29  H29  107.96  3.000
 YNU  H30  C29  H28  106.70  3.000
 YNU  H29  C29  H28  107.62  3.000
 YNU  H30  C29  C5   111.21  3.000
 YNU  H29  C29  C5   110.12  3.000
 YNU  H28  C29  C5   113.02  3.000
 YNU  H15  C27  H14  106.42  3.000
 YNU  H15  C27  H13  107.33  3.000
 YNU  H14  C27  H13  107.73  3.000
 YNU  H15  C27  C6   110.94  3.000
 YNU  H14  C27  C6   110.75  3.000
 YNU  H13  C27  C6   113.35  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
 YNU  Var_01  C11  C3   O2   C1   114.81  30.0  1
 YNU  Var_02  C6   C11  C3   C1   -12.70  30.0  1
 YNU  Var_03  C5   C1   O2   C3   111.26  30.0  1
 YNU  Var_04  C26  C20  C14  C7    -0.40  30.0  1
 YNU  Var_05  C10  C19  C17  C8    -3.21  30.0  1
 YNU  Var_06  C14  C7   C12  C9   139.85  30.0  1
 YNU  Var_07  C16  C25  C21  C10   23.00  30.0  1
 YNU  Var_08  C25  C16  O13  C10   -2.54  30.0  1
 YNU  Var_09  C20  C14  C7   C12  174.16  30.0  1
 YNU  Var_10  C18  C26  C20  C14   27.47  30.0  1
 YNU  Var_11  C5   C18  C26  C20  -53.78  30.0  1
 YNU  Var_12  O13  C16  C25  C21  -13.66  30.0  1
 YNU  Var_13  O22  C15  O28  C30    3.12  30.0  1
 YNU  Var_14  H16  C30  O28  C15  178.24  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
 YNU  chir_03  C8   C4   C6   C17  negativ
 YNU  chir_04  C9   C12  C15  C4   negativ
 YNU  chir_05  C10  C19  C21  C6   negativ
 YNU  chir_06  C4   C8   C9   C1   positiv
 YNU  chir_07  C5   C7   C18  C1   positiv
 YNU  chir_08  C6   C8   C11  C10  positiv
 YNU  chir_09  C3   O2   C1   C11  both

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
 YNU  plan-1  C14  0.020
 YNU  plan-1  C20  0.020
 YNU  plan-1  O24  0.020
 YNU  plan-1  C26  0.020
 YNU  plan-2  C16  0.020
 YNU  plan-2  O13  0.020
 YNU  plan-2  O23  0.020
 YNU  plan-2  C25  0.020
 YNU  plan-3  C9   0.020
 YNU  plan-3  C15  0.020
 YNU  plan-3  O28  0.020
 YNU  plan-3  O22  0.020

