# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Mon Apr  6 12:44:12 2020
#   Inital geometry file: a 99 line input string
#   Ligand name: (1S,3aR,5S,7aS)-5-[4-hydroxy-2-(trifluoromethyl)phenyl]-7a-methyloctahydro-1H-inden-1-ol
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: C[C@]12CC[C@@H](C[C@H]1CC[C@@H]2O)c3ccc(O)cc3C(F)(F)F
#
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
 5CE  5CE  (1S,3aR,5S,7aS)-5-[4-hydroxy-2-(trifluoromethyl)phenyl]-7a-methyloctahydro-1H-inden-1-ol  ligand  43  22  .  2021-08-04  2021-08-04  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as OK
;

data_comp_5CE
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
 5CE  C01  C  CR16  0  -0.313   2.8966  -2.4370   0.0842
 5CE  C02  C  CR6   0   0.368   3.9533  -1.5334   0.1152
 5CE  C03  C  CR16  0  -0.423   3.6796  -0.1746   0.0473
 5CE  C04  C  CR6   0  -0.294   2.3664   0.2802  -0.0519
 5CE  C05  C  CR6   0   0.225   1.2878  -0.6100  -0.0881
 5CE  C06  C  CR16  0  -0.308   1.6011  -1.9686  -0.0147
 5CE  C07  C  CH1   0  -0.378  -0.1701  -0.2132  -0.1854
 5CE  C08  C  CH2   0  -0.411  -0.9361  -0.6147   1.0796
 5CE  C09  C  CR15  0  -0.215  -2.4175  -0.2546   1.0165
 5CE  C10  C  CR5   0  -0.096  -3.1270  -0.7479  -0.2612
 5CE  C11  C  CH2   0  -0.438  -2.3042  -0.3753  -1.5059
 5CE  C12  C  CH2   0  -0.412  -0.8445  -0.8061  -1.4253
 5CE  C13  C  CH2   0  -0.442  -2.7213   1.2551   1.0811
 5CE  C14  C  CH2   0  -0.496  -3.9576   1.4814   0.1883
 5CE  C15  C  CR15  0   0.087  -4.4160   0.0880  -0.2604
 5CE  C16  C  CH3   0  -0.652  -3.3882  -2.2502  -0.2459
 5CE  O01  O  OH1   0  -0.680  -5.3218  -0.4828   0.6640
 5CE  O02  O  OH1   0  -0.630   5.2047  -2.0200   0.2108
 5CE  C17  C  CT    0   1.058   2.1459   1.7645  -0.1195
 5CE  F01  F  F     0  -0.318   1.5457   2.1359  -1.2617
 5CE  F02  F  F     0  -0.317   1.3770   2.2099   0.8870
 5CE  F03  F  F     0  -0.300   3.2858   2.4607  -0.0536
 5CE  H1   H  HCR6  0   0.271   3.0898  -3.5011   0.1370
 5CE  H2   H  HCR6  0   0.283   4.5048   0.5253   0.0720
 5CE  H3   H  HCR6  0   0.256   0.8010  -2.6976  -0.0348
 5CE  H4   H  HCH1  0   0.236  -0.2593   0.8680  -0.2838
 5CE  H5   H  HCH2  0   0.226  -0.8362  -1.6937   1.2365
 5CE  H6   H  HCH2  0   0.235  -0.4781  -0.1398   1.9523
 5CE  H7   H  HCR5  0   0.230  -2.9058  -0.7344   1.8706
 5CE  H8   H  HCH2  0   0.233  -2.7714  -0.8188  -2.3900
 5CE  H9   H  HCH2  0   0.232  -2.3282   0.7066  -1.6694
 5CE  H10  H  HCH2  0   0.239  -0.3188  -0.4720  -2.3235
 5CE  H11  H  HCH2  0   0.221  -0.7658  -1.8965  -1.4144
 5CE  H12  H  HCH2  0   0.234  -2.8964   1.5674   2.1113
 5CE  H13  H  HCH2  0   0.224  -1.8776   1.8486   0.7220
 5CE  H14  H  HCH2  0   0.239  -4.7602   2.0144   0.7038
 5CE  H15  H  HCH2  0   0.232  -3.7039   2.0914  -0.6798
 5CE  H16  H  HCR5  0   0.202  -4.8678   0.1195  -1.2633
 5CE  H17  H  HCH3  0   0.223  -2.4571  -2.8182  -0.2801
 5CE  H18  H  HCH3  0   0.229  -3.9179  -2.5601   0.6542
 5CE  H19  H  HCH3  0   0.220  -3.9832  -2.5583  -1.1089
 5CE  H20  H  HOH1  0   0.445  -6.0671   0.1177   0.7568
 5CE  H21  H  HOH1  0   0.476   5.8483  -1.3026   0.2264

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
 5CE  C01  C06  aromatic  1.381  0.020  1.381
 5CE  C01  C02  aromatic  1.391  0.020  1.391
 5CE  O02  C02  single    1.346  0.020  1.346
 5CE  C06  C05  aromatic  1.396  0.020  1.396
 5CE  C02  C03  aromatic  1.388  0.020  1.388
 5CE  C16  C10  single    1.525  0.020  1.525
 5CE  C12  C07  single    1.531  0.020  1.531
 5CE  C12  C11  single    1.524  0.020  1.524
 5CE  C05  C07  single    1.514  0.020  1.514
 5CE  C05  C04  aromatic  1.399  0.020  1.399
 5CE  C03  C04  aromatic  1.393  0.020  1.393
 5CE  C08  C07  single    1.532  0.020  1.532
 5CE  C08  C09  single    1.526  0.020  1.526
 5CE  C10  C11  single    1.538  0.020  1.538
 5CE  C10  C09  single    1.543  0.020  1.543
 5CE  C10  C15  single    1.536  0.020  1.536
 5CE  C04  C17  single    1.502  0.020  1.502
 5CE  C09  C13  single    1.541  0.020  1.541
 5CE  O01  C15  single    1.414  0.020  1.414
 5CE  C15  C14  single    1.534  0.020  1.534
 5CE  C17  F03  single    1.337  0.020  1.337
 5CE  C17  F01  single    1.343  0.020  1.343
 5CE  C17  F02  single    1.343  0.020  1.343
 5CE  C13  C14  single    1.542  0.020  1.542
 5CE  C01  H1   single    0.930  0.020  1.080
 5CE  C03  H2   single    0.930  0.020  1.080
 5CE  C06  H3   single    0.930  0.020  1.080
 5CE  C07  H4   single    0.970  0.020  1.090
 5CE  C08  H5   single    0.970  0.020  1.090
 5CE  C08  H6   single    0.970  0.020  1.090
 5CE  C09  H7   single    0.970  0.020  1.090
 5CE  C11  H8   single    0.970  0.020  1.090
 5CE  C11  H9   single    0.970  0.020  1.090
 5CE  C12  H10  single    0.970  0.020  1.090
 5CE  C12  H11  single    0.970  0.020  1.090
 5CE  C13  H12  single    0.970  0.020  1.090
 5CE  C13  H13  single    0.970  0.020  1.090
 5CE  C14  H14  single    0.970  0.020  1.090
 5CE  C14  H15  single    0.970  0.020  1.090
 5CE  C15  H16  single    0.970  0.020  1.090
 5CE  C16  H17  single    0.970  0.020  1.090
 5CE  C16  H18  single    0.970  0.020  1.090
 5CE  C16  H19  single    0.970  0.020  1.090
 5CE  O01  H20  single    0.850  0.020  0.980
 5CE  O02  H21  single    0.850  0.020  0.980

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
 5CE  H1   C01  C06  120.27  3.000
 5CE  H1   C01  C02  120.12  3.000
 5CE  C06  C01  C02  119.60  3.000
 5CE  O02  C02  C03  122.73  3.000
 5CE  C03  C02  C01  119.03  3.000
 5CE  O02  C02  C01  118.24  3.000
 5CE  H2   C03  C04  120.61  3.000
 5CE  H2   C03  C02  118.80  3.000
 5CE  C04  C03  C02  120.59  3.000
 5CE  C17  C04  C05  120.96  3.000
 5CE  C17  C04  C03  117.66  3.000
 5CE  C05  C04  C03  121.39  3.000
 5CE  C07  C05  C06  118.32  3.000
 5CE  C07  C05  C04  125.26  3.000
 5CE  C06  C05  C04  116.41  3.000
 5CE  H3   C06  C05  119.24  3.000
 5CE  H3   C06  C01  117.79  3.000
 5CE  C05  C06  C01  122.97  3.000
 5CE  H4   C07  C12  105.97  3.000
 5CE  H4   C07  C08  107.08  3.000
 5CE  C12  C07  C08  110.30  3.000
 5CE  H4   C07  C05  110.17  3.000
 5CE  C08  C07  C05  111.07  3.000
 5CE  C12  C07  C05  112.01  3.000
 5CE  H6   C08  H5   105.98  3.000
 5CE  H6   C08  C09  109.69  3.000
 5CE  H5   C08  C09  109.10  3.000
 5CE  H6   C08  C07  109.60  3.000
 5CE  H5   C08  C07  109.32  3.000
 5CE  C09  C08  C07  112.91  3.000
 5CE  H7   C09  C13  107.98  3.000
 5CE  H7   C09  C10  107.51  3.000
 5CE  C13  C09  C10  104.91  3.000
 5CE  H7   C09  C08  107.30  3.000
 5CE  C13  C09  C08  114.89  3.000
 5CE  C10  C09  C08  113.91  3.000
 5CE  C16  C10  C15  113.10  3.000
 5CE  C15  C10  C11  108.51  3.000
 5CE  C16  C10  C11  109.79  3.000
 5CE  C15  C10  C09  102.21  3.000
 5CE  C11  C10  C09  110.29  3.000
 5CE  C16  C10  C09  112.68  3.000
 5CE  H9   C11  H8   105.71  3.000
 5CE  H9   C11  C12  107.96  3.000
 5CE  H8   C11  C12  109.70  3.000
 5CE  H9   C11  C10  110.41  3.000
 5CE  H8   C11  C10  109.11  3.000
 5CE  C12  C11  C10  113.65  3.000
 5CE  H11  C12  H10  106.17  3.000
 5CE  H11  C12  C11  110.57  3.000
 5CE  H10  C12  C11  109.32  3.000
 5CE  H11  C12  C07  110.27  3.000
 5CE  H10  C12  C07  109.59  3.000
 5CE  C11  C12  C07  110.81  3.000
 5CE  H13  C13  H12  106.20  3.000
 5CE  H13  C13  C14  110.45  3.000
 5CE  H12  C13  C14  112.10  3.000
 5CE  H13  C13  C09  111.47  3.000
 5CE  H12  C13  C09  110.59  3.000
 5CE  C14  C13  C09  106.12  3.000
 5CE  H15  C14  H14  105.87  3.000
 5CE  H15  C14  C15  110.16  3.000
 5CE  H14  C14  C15  111.20  3.000
 5CE  H15  C14  C13  110.88  3.000
 5CE  H14  C14  C13  112.80  3.000
 5CE  C15  C14  C13  106.00  3.000
 5CE  H16  C15  O01  110.14  3.000
 5CE  H16  C15  C14  111.30  3.000
 5CE  O01  C15  C14  111.52  3.000
 5CE  H16  C15  C10  111.07  3.000
 5CE  C14  C15  C10  104.10  3.000
 5CE  O01  C15  C10  108.55  3.000
 5CE  H19  C16  H18  107.92  3.000
 5CE  H19  C16  H17  107.04  3.000
 5CE  H18  C16  H17  107.02  3.000
 5CE  H19  C16  C10  111.29  3.000
 5CE  H18  C16  C10  111.83  3.000
 5CE  H17  C16  C10  111.49  3.000
 5CE  H20  O01  C15  107.90  3.000
 5CE  H21  O02  C02  110.66  3.000
 5CE  F03  C17  F02  106.17  3.000
 5CE  F02  C17  F01  106.86  3.000
 5CE  F03  C17  F01  106.20  3.000
 5CE  F02  C17  C04  112.22  3.000
 5CE  F01  C17  C04  112.17  3.000
 5CE  F03  C17  C04  112.77  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
 5CE  CONST_01  C04  C05  C06  C01    0.00   0.0  0
 5CE  CONST_02  C04  C03  C02  C01    0.00   0.0  0
 5CE  CONST_03  C05  C06  C01  C02    0.00   0.0  0
 5CE  CONST_04  C05  C04  C03  C02    0.00   0.0  0
 5CE  CONST_05  C06  C01  C02  C03    0.00   0.0  0
 5CE  CONST_06  C06  C05  C04  C03    0.00   0.0  0
 5CE  CONST_07  C07  C05  C06  C01  180.00   0.0  0
 5CE  CONST_08  C07  C05  C04  C03  180.00   0.0  0
 5CE  CONST_09  C17  C04  C03  C02  180.00   0.0  0
 5CE  CONST_10  O02  C02  C03  C04  180.00   0.0  0
 5CE  CONST_11  O02  C02  C01  C06  180.00   0.0  0
 5CE  CONST_12  C17  C04  C05  C06  180.00   0.0  0
 5CE  CONST_13  C17  C04  C05  C07    0.00   0.0  0
 5CE  CONST_14  H2   C03  C02  C01  180.00   0.0  0
 5CE  CONST_15  H3   C06  C01  C02  180.00   0.0  0
 5CE  CONST_16  H1   C01  C02  C03  180.00   0.0  0
 5CE  Var_01    C10  C11  C12  C07  -56.83  30.0  1
 5CE  Var_02    C15  C14  C13  C09    5.24  30.0  1
 5CE  Var_03    F03  C17  C04  C03   -0.90  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
 5CE  chir_01  C07  C12  C05  C08  positiv
 5CE  chir_02  C09  C08  C10  C13  positiv
 5CE  chir_03  C10  C11  C09  C15  negativ
 5CE  chir_04  C15  O01  C10  C14  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
 5CE  plan-1  C01  0.020
 5CE  plan-1  C02  0.020
 5CE  plan-1  C03  0.020
 5CE  plan-1  C04  0.020
 5CE  plan-1  C05  0.020
 5CE  plan-1  C06  0.020
 5CE  plan-1  C07  0.020
 5CE  plan-1  O02  0.020
 5CE  plan-1  C17  0.020
 5CE  plan-1  H1   0.020
 5CE  plan-1  H2   0.020
 5CE  plan-1  H3   0.020

