# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version 1.18.1-3865-
#   - file written: Mon Jun 15 22:21:56 2020
#   Inital geometry file: a 165 line input string
#   Ligand name: (3beta,14beta,17alpha)-ergosta-5,24(28)-dien-3-ol
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CC(C)C(=C)CC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC=C4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C
#
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
 94R  94R  (3beta,14beta,17alpha)-ergosta-5,24(28)-dien-3-ol  ligand  75  29  .  2021-08-06  2021-08-06  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as GRAND
;

data_comp_94R
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
 94R  C1   C  CH2   0  -0.432  -4.7499   1.5192  -0.4608
 94R  O1   O  OH1   0  -0.677  -8.2226   0.1806  -0.6767
 94R  C2   C  CH2   0  -0.467  -6.2653   1.4827  -0.3105
 94R  C3   C  CH1   0   0.091  -6.8173   0.1677  -0.8235
 94R  C4   C  CH2   0  -0.550  -6.1721  -0.9883  -0.0640
 94R  C5   C  C     0   0.206  -4.6682  -0.9422  -0.1388
 94R  C10  C  CT    0  -0.127  -4.0045   0.3693   0.2494
 94R  C19  C  CH3   0  -0.675  -4.1154   0.5423   1.7727
 94R  C9   C  CH1   0  -0.182  -2.5262   0.3836  -0.2152
 94R  C11  C  CH2   0  -0.445  -1.7475   1.6008   0.2967
 94R  C12  C  CH2   0  -0.410  -0.2809   1.6216  -0.1370
 94R  C13  C  CT    0  -0.053   0.4460   0.3409   0.2743
 94R  C18  C  CH3   0  -0.685   0.5568   0.2394   1.7995
 94R  C17  C  CH1   0  -0.165   1.8312   0.0959  -0.3761
 94R  C20  C  CH1   0  -0.234   3.0669   0.8056   0.1958
 94R  C22  C  CH2   0  -0.408   4.3080   0.3905  -0.6049
 94R  C23  C  CH2   0  -0.529   5.6317   0.9418  -0.0615
 94R  C24  C  C     0   0.220   6.8265   0.2676  -0.6908
 94R  C28  C  C2    0  -0.607   7.2587   0.6309  -1.8970
 94R  C25  C  CH1   0  -0.320   7.5181  -0.8289   0.0875
 94R  C27  C  CH3   0  -0.649   8.3083  -0.2398   1.2580
 94R  C26  C  CH3   0  -0.660   6.5495  -1.9002   0.5876
 94R  C21  C  CH3   0  -0.674   2.9338   2.3255   0.2281
 94R  C16  C  CH2   0  -0.450   1.9765  -1.4501  -0.3309
 94R  C15  C  CH2   0  -0.441   0.5621  -2.0343  -0.1492
 94R  C14  C  CH1   0  -0.178  -0.3462  -0.8264  -0.3378
 94R  C8   C  CH1   0  -0.239  -1.7977  -0.9298   0.1024
 94R  C7   C  CH2   0  -0.452  -2.4896  -2.0911  -0.6021
 94R  C6   C  C1    0  -0.330  -3.9785  -2.0126  -0.5301
 94R  H1   H  HCH2  0   0.221  -4.5020   1.4852  -1.5277
 94R  H2   H  HCH2  0   0.236  -4.3796   2.4777  -0.0909
 94R  H3   H  HOH1  0   0.446  -8.5695  -0.6464  -1.0260
 94R  H4   H  HCH2  0   0.220  -6.5521   1.6147   0.7384
 94R  H5   H  HCH2  0   0.238  -6.7046   2.3173  -0.8636
 94R  H6   H  HCH1  0   0.188  -6.5451   0.0716  -1.8864
 94R  H7   H  HCH2  0   0.229  -6.5059  -0.9330   0.9793
 94R  H8   H  HCH2  0   0.240  -6.5302  -1.9447  -0.4570
 94R  H9   H  HCH3  0   0.234  -5.1287   0.3613   2.1309
 94R  H10  H  HCH3  0   0.231  -3.4594  -0.1546   2.2971
 94R  H11  H  HCH3  0   0.228  -3.8466   1.5532   2.0824
 94R  H12  H  HCH1  0   0.203  -2.5470   0.4595  -1.3138
 94R  H13  H  HCH2  0   0.232  -2.2242   2.5193  -0.0546
 94R  H14  H  HCH2  0   0.221  -1.7924   1.6421   1.3876
 94R  H15  H  HCH2  0   0.207  -0.2205   1.7236  -1.2272
 94R  H16  H  HCH2  0   0.224   0.1924   2.5114   0.2823
 94R  H17  H  HCH3  0   0.230  -0.4113   0.1300   2.2882
 94R  H18  H  HCH3  0   0.231   1.1695  -0.6075   2.1142
 94R  H19  H  HCH3  0   0.227   1.0208   1.1368   2.2143
 94R  H20  H  HCH1  0   0.204   1.7384   0.4046  -1.4277
 94R  H21  H  HCH1  0   0.205   3.2146   0.4530   1.2256
 94R  H22  H  HCH2  0   0.246   4.3729  -0.6991  -0.6265
 94R  H23  H  HCH2  0   0.212   4.1889   0.7028  -1.6486
 94R  H24  H  HCH2  0   0.243   5.6917   2.0168  -0.2404
 94R  H25  H  HCH2  0   0.227   5.6490   0.8128   1.0255
 94R  H26  H  H     0   0.226   8.0935   0.1340  -2.3774
 94R  H27  H  H     0   0.225   6.7948   1.4403  -2.4498
 94R  H28  H  HCH1  0   0.229   8.2331  -1.3110  -0.5868
 94R  H29  H  HCH3  0   0.218   7.6548   0.2752   1.9647
 94R  H30  H  HCH3  0   0.229   8.8232  -1.0291   1.8085
 94R  H31  H  HCH3  0   0.229   9.0572   0.4736   0.9129
 94R  H32  H  HCH3  0   0.229   6.0145  -2.3775  -0.2338
 94R  H33  H  HCH3  0   0.234   7.0918  -2.6762   1.1302
 94R  H34  H  HCH3  0   0.218   5.8084  -1.4829   1.2721
 94R  H35  H  HCH3  0   0.230   2.1478   2.6544   0.9053
 94R  H36  H  HCH3  0   0.236   3.8556   2.7997   0.5667
 94R  H37  H  HCH3  0   0.211   2.7049   2.7220  -0.7644
 94R  H38  H  HCH2  0   0.230   2.4485  -1.8242  -1.2401
 94R  H39  H  HCH2  0   0.216   2.6286  -1.7485   0.4948
 94R  H40  H  HCH2  0   0.229   0.3497  -2.8341  -0.8605
 94R  H41  H  HCH2  0   0.215   0.4361  -2.4608   0.8496
 94R  H42  H  HCH1  0   0.204  -0.3769  -0.6208  -1.4202
 94R  H43  H  HCH1  0   0.212  -1.8451  -1.1120   1.1836
 94R  H44  H  HCH2  0   0.221  -2.1810  -2.1239  -1.6559
 94R  H45  H  HCH2  0   0.237  -2.1563  -3.0427  -0.1767
 94R  H46  H  H     0   0.220  -4.5258  -2.9061  -0.8197

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
 94R  O1   C3   single  1.413  0.020  1.413
 94R  C3   C2   single  1.516  0.020  1.516
 94R  C3   C4   single  1.526  0.020  1.526
 94R  C2   C1   single  1.523  0.020  1.523
 94R  C4   C5   single  1.506  0.020  1.506
 94R  C1   C10  single  1.543  0.020  1.543
 94R  C5   C10  single  1.520  0.020  1.520
 94R  C5   C6   double  1.332  0.020  1.332
 94R  C10  C19  single  1.537  0.020  1.537
 94R  C10  C9   single  1.550  0.020  1.550
 94R  C6   C7   single  1.493  0.020  1.493
 94R  C9   C11  single  1.533  0.020  1.533
 94R  C9   C8   single  1.535  0.020  1.535
 94R  C11  C12  single  1.530  0.020  1.530
 94R  C7   C8   single  1.524  0.020  1.524
 94R  C8   C14  single  1.520  0.020  1.520
 94R  C12  C13  single  1.529  0.020  1.529
 94R  C14  C13  single  1.538  0.020  1.538
 94R  C14  C15  single  1.523  0.020  1.523
 94R  C13  C18  single  1.533  0.020  1.533
 94R  C13  C17  single  1.550  0.020  1.550
 94R  C15  C16  single  1.541  0.020  1.541
 94R  C17  C16  single  1.554  0.020  1.554
 94R  C17  C20  single  1.535  0.020  1.535
 94R  C21  C20  single  1.526  0.020  1.526
 94R  C20  C22  single  1.534  0.020  1.534
 94R  C22  C23  single  1.534  0.020  1.534
 94R  C23  C24  single  1.509  0.020  1.509
 94R  C28  C24  double  1.332  0.020  1.332
 94R  C24  C25  single  1.512  0.020  1.512
 94R  C27  C25  single  1.530  0.020  1.530
 94R  C25  C26  single  1.528  0.020  1.528
 94R  C1   H1   single  0.970  0.020  1.090
 94R  C1   H2   single  0.970  0.020  1.090
 94R  O1   H3   single  0.850  0.020  0.980
 94R  C2   H4   single  0.970  0.020  1.090
 94R  C2   H5   single  0.970  0.020  1.090
 94R  C3   H6   single  0.970  0.020  1.090
 94R  C4   H7   single  0.970  0.020  1.090
 94R  C4   H8   single  0.970  0.020  1.090
 94R  C19  H9   single  0.970  0.020  1.090
 94R  C19  H10  single  0.970  0.020  1.090
 94R  C19  H11  single  0.970  0.020  1.090
 94R  C9   H12  single  0.970  0.020  1.090
 94R  C11  H13  single  0.970  0.020  1.090
 94R  C11  H14  single  0.970  0.020  1.090
 94R  C12  H15  single  0.970  0.020  1.090
 94R  C12  H16  single  0.970  0.020  1.090
 94R  C18  H17  single  0.970  0.020  1.090
 94R  C18  H18  single  0.970  0.020  1.090
 94R  C18  H19  single  0.970  0.020  1.090
 94R  C17  H20  single  0.970  0.020  1.090
 94R  C20  H21  single  0.970  0.020  1.090
 94R  C22  H22  single  0.970  0.020  1.090
 94R  C22  H23  single  0.970  0.020  1.090
 94R  C23  H24  single  0.970  0.020  1.090
 94R  C23  H25  single  0.970  0.020  1.090
 94R  C28  H26  single  0.930  0.020  1.080
 94R  C28  H27  single  0.930  0.020  1.080
 94R  C25  H28  single  0.970  0.020  1.090
 94R  C27  H29  single  0.970  0.020  1.090
 94R  C27  H30  single  0.970  0.020  1.090
 94R  C27  H31  single  0.970  0.020  1.090
 94R  C26  H32  single  0.970  0.020  1.090
 94R  C26  H33  single  0.970  0.020  1.090
 94R  C26  H34  single  0.970  0.020  1.090
 94R  C21  H35  single  0.970  0.020  1.090
 94R  C21  H36  single  0.970  0.020  1.090
 94R  C21  H37  single  0.970  0.020  1.090
 94R  C16  H38  single  0.970  0.020  1.090
 94R  C16  H39  single  0.970  0.020  1.090
 94R  C15  H40  single  0.970  0.020  1.090
 94R  C15  H41  single  0.970  0.020  1.090
 94R  C14  H42  single  0.970  0.020  1.090
 94R  C8   H43  single  0.970  0.020  1.090
 94R  C7   H44  single  0.970  0.020  1.090
 94R  C7   H45  single  0.970  0.020  1.090
 94R  C6   H46  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
 94R  H2   C1   H1   106.28  3.000
 94R  H2   C1   C10  109.53  3.000
 94R  H1   C1   C10  108.39  3.000
 94R  H2   C1   C2   108.96  3.000
 94R  H1   C1   C2   108.68  3.000
 94R  C10  C1   C2   114.66  3.000
 94R  H3   O1   C3   108.24  3.000
 94R  H5   C2   H4   106.69  3.000
 94R  H5   C2   C3   110.16  3.000
 94R  H4   C2   C3   109.47  3.000
 94R  H5   C2   C1   109.36  3.000
 94R  H4   C2   C1   110.61  3.000
 94R  C3   C2   C1   110.47  3.000
 94R  H6   C3   C4   108.04  3.000
 94R  H6   C3   C2   108.20  3.000
 94R  C4   C3   C2   109.56  3.000
 94R  H6   C3   O1   110.30  3.000
 94R  C4   C3   O1   112.06  3.000
 94R  C2   C3   O1   108.61  3.000
 94R  H8   C4   H7   106.62  3.000
 94R  H8   C4   C5   109.61  3.000
 94R  H7   C4   C5   110.45  3.000
 94R  H8   C4   C3   110.18  3.000
 94R  H7   C4   C3   107.85  3.000
 94R  C5   C4   C3   111.97  3.000
 94R  C6   C5   C10  122.83  3.000
 94R  C6   C5   C4   120.46  3.000
 94R  C10  C5   C4   116.72  3.000
 94R  C9   C10  C19  111.40  3.000
 94R  C9   C10  C5   110.36  3.000
 94R  C19  C10  C5   108.58  3.000
 94R  C9   C10  C1   108.41  3.000
 94R  C19  C10  C1   109.71  3.000
 94R  C5   C10  C1   108.32  3.000
 94R  H11  C19  H10  107.89  3.000
 94R  H11  C19  H9   106.84  3.000
 94R  H10  C19  H9   107.15  3.000
 94R  H11  C19  C10  111.58  3.000
 94R  H10  C19  C10  111.16  3.000
 94R  H9   C19  C10  111.97  3.000
 94R  H12  C9   C8   105.92  3.000
 94R  H12  C9   C11  106.74  3.000
 94R  C8   C9   C11  111.66  3.000
 94R  H12  C9   C10  106.36  3.000
 94R  C8   C9   C10  112.51  3.000
 94R  C11  C9   C10  113.06  3.000
 94R  H14  C11  H13  105.74  3.000
 94R  H14  C11  C12  108.78  3.000
 94R  H13  C11  C12  108.40  3.000
 94R  H14  C11  C9   110.04  3.000
 94R  H13  C11  C9   109.78  3.000
 94R  C12  C11  C9   113.78  3.000
 94R  H16  C12  H15  106.39  3.000
 94R  H16  C12  C13  111.92  3.000
 94R  H15  C12  C13  108.61  3.000
 94R  H16  C12  C11  108.54  3.000
 94R  H15  C12  C11  109.63  3.000
 94R  C13  C12  C11  111.60  3.000
 94R  C14  C13  C17   99.99  3.000
 94R  C17  C13  C18  110.03  3.000
 94R  C14  C13  C18  112.53  3.000
 94R  C17  C13  C12  116.39  3.000
 94R  C18  C13  C12  110.95  3.000
 94R  C14  C13  C12  106.49  3.000
 94R  H19  C18  H18  106.83  3.000
 94R  H19  C18  H17  106.83  3.000
 94R  H18  C18  H17  106.94  3.000
 94R  H19  C18  C13  110.75  3.000
 94R  H18  C18  C13  112.26  3.000
 94R  H17  C18  C13  112.87  3.000
 94R  H20  C17  C16  108.36  3.000
 94R  H20  C17  C20  107.12  3.000
 94R  C16  C17  C20  111.95  3.000
 94R  H20  C17  C13  106.35  3.000
 94R  C20  C17  C13  119.34  3.000
 94R  C16  C17  C13  103.22  3.000
 94R  H21  C20  C21  108.16  3.000
 94R  H21  C20  C22  107.08  3.000
 94R  C21  C20  C22  110.55  3.000
 94R  H21  C20  C17  108.00  3.000
 94R  C22  C20  C17  109.36  3.000
 94R  C21  C20  C17  113.45  3.000
 94R  H23  C22  H22  105.79  3.000
 94R  H23  C22  C23  109.20  3.000
 94R  H22  C22  C23  108.33  3.000
 94R  H23  C22  C20  109.40  3.000
 94R  H22  C22  C20  109.17  3.000
 94R  C23  C22  C20  114.58  3.000
 94R  H25  C23  H24  106.14  3.000
 94R  H25  C23  C24  110.42  3.000
 94R  H24  C23  C24  109.16  3.000
 94R  H25  C23  C22  108.85  3.000
 94R  H24  C23  C22  110.09  3.000
 94R  C24  C23  C22  112.02  3.000
 94R  C25  C24  C28  121.03  3.000
 94R  C25  C24  C23  118.12  3.000
 94R  C28  C24  C23  120.85  3.000
 94R  H27  C28  H26  116.47  3.000
 94R  H27  C28  C24  121.76  3.000
 94R  H26  C28  C24  121.76  3.000
 94R  H28  C25  C26  107.87  3.000
 94R  H28  C25  C27  107.66  3.000
 94R  C26  C25  C27  110.29  3.000
 94R  H28  C25  C24  107.52  3.000
 94R  C26  C25  C24  112.76  3.000
 94R  C27  C25  C24  110.53  3.000
 94R  H31  C27  H30  107.98  3.000
 94R  H31  C27  H29  107.90  3.000
 94R  H30  C27  H29  107.28  3.000
 94R  H31  C27  C25  111.37  3.000
 94R  H30  C27  C25  110.55  3.000
 94R  H29  C27  C25  111.58  3.000
 94R  H34  C26  H33  107.31  3.000
 94R  H34  C26  H32  107.85  3.000
 94R  H33  C26  H32  107.89  3.000
 94R  H34  C26  C25  111.55  3.000
 94R  H33  C26  C25  110.26  3.000
 94R  H32  C26  C25  111.80  3.000
 94R  H37  C21  H36  107.53  3.000
 94R  H37  C21  H35  107.71  3.000
 94R  H36  C21  H35  106.61  3.000
 94R  H37  C21  C20  111.12  3.000
 94R  H36  C21  C20  111.46  3.000
 94R  H35  C21  C20  112.15  3.000
 94R  H39  C16  H38  106.13  3.000
 94R  H39  C16  C15  110.79  3.000
 94R  H38  C16  C15  111.44  3.000
 94R  H39  C16  C17  110.44  3.000
 94R  H38  C16  C17  110.95  3.000
 94R  C15  C16  C17  107.15  3.000
 94R  H41  C15  H40  106.68  3.000
 94R  H41  C15  C14  110.72  3.000
 94R  H40  C15  C14  112.62  3.000
 94R  H41  C15  C16  111.18  3.000
 94R  H40  C15  C16  112.32  3.000
 94R  C14  C15  C16  103.42  3.000
 94R  H42  C14  C8   105.69  3.000
 94R  H42  C14  C15  106.63  3.000
 94R  C8   C14  C15  118.66  3.000
 94R  H42  C14  C13  105.29  3.000
 94R  C15  C14  C13  104.21  3.000
 94R  C8   C14  C13  115.35  3.000
 94R  H43  C8   C7   108.01  3.000
 94R  H43  C8   C14  109.74  3.000
 94R  C7   C8   C14  110.57  3.000
 94R  H43  C8   C9   108.99  3.000
 94R  C14  C8   C9   109.57  3.000
 94R  C7   C8   C9   109.92  3.000
 94R  H45  C7   H44  105.15  3.000
 94R  H45  C7   C6   109.32  3.000
 94R  H44  C7   C6   109.15  3.000
 94R  H45  C7   C8   110.15  3.000
 94R  H44  C7   C8   109.79  3.000
 94R  C6   C7   C8   112.98  3.000
 94R  H46  C6   C7   116.49  3.000
 94R  H46  C6   C5   118.56  3.000
 94R  C7   C6   C5   124.95  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
 94R  Var_01  C10  C1   C2   C3    -57.24  30.0  1
 94R  Var_02  C10  C5   C4   C3     52.00  30.0  1
 94R  Var_03  C7   C6   C5   C4   -178.11  30.0  1
 94R  Var_04  C8   C7   C6   C5     12.57  30.0  1
 94R  Var_05  C13  C12  C11  C9    -55.48  30.0  1
 94R  Var_06  C14  C15  C16  C17     9.35  30.0  1
 94R  Var_07  C24  C23  C22  C20   167.44  30.0  3
 94R  Var_08  C28  C24  C23  C22    80.23  30.0  3
 94R  Var_09  C27  C25  C24  C23   -72.56  30.0  3
 94R  Var_10  H26  C28  C24  C23  -177.85   0.0  2
 94R  Var_11  H29  C27  C25  C24    61.79  30.0  3
 94R  Var_12  H32  C26  C25  C24    59.20  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
 94R  chir_01  C3   O1   C2   C4   negativ
 94R  chir_02  C10  C5   C1   C9   positiv
 94R  chir_03  C9   C10  C11  C8   negativ
 94R  chir_04  C13  C17  C14  C12  positiv
 94R  chir_05  C17  C13  C16  C20  positiv
 94R  chir_06  C20  C17  C21  C22  positiv
 94R  chir_07  C14  C15  C13  C8   positiv
 94R  chir_08  C8   C14  C7   C9   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
 94R  plan-1  C23  0.020
 94R  plan-1  C24  0.020
 94R  plan-1  C28  0.020
 94R  plan-1  C25  0.020
 94R  plan-1  H26  0.020
 94R  plan-1  H27  0.020

