# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Mon Apr  6 12:56:37 2020
#   Inital geometry file: a 93 line input string
#   Ligand name: (1S,3aR,5S,7aS)-7a-methyl-5-(2,3,5-trifluoro-4-hydroxyphenyl)octahydro-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)c3cc(F)c(O)c(F)c3F
#
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
 5CJ  5CJ  (1S,3aR,5S,7aS)-7a-methyl-5-(2,3,5-trifluoro-4-hydroxyphenyl)octahydro-1H-inden-1-ol  ligand  40  21  .  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_5CJ
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
 5CJ  C    C  CH3   0  -0.651   3.3147   2.1041  -0.2961
 5CJ  O    O  OH1   0  -0.679   5.4420   0.5855   0.6370
 5CJ  C01  C  CR6   0   0.479  -3.0341   1.3638   0.0518
 5CJ  C02  C  CR6   0   0.058  -3.9359   0.3044   0.0503
 5CJ  C03  C  CR16  0  -0.485  -1.6746   1.1823  -0.0344
 5CJ  C04  C  CH1   0  -0.342   0.3632  -0.3033  -0.2176
 5CJ  C05  C  CH2   0  -0.414   1.0684   0.1976   1.0458
 5CJ  C06  C  CH2   0  -0.442   3.0707  -1.4388   1.0787
 5CJ  C07  C  CR5   0  -0.099   3.2334   0.5807  -0.2924
 5CJ  C08  C  CH2   0  -0.496   4.3189  -1.5297   0.1792
 5CJ  C09  C  CR6   0   0.351  -3.3876  -0.9649  -0.0462
 5CJ  C10  C  CR6   0   0.355  -2.0188  -1.1554  -0.1329
 5CJ  O01  O  OH1   0  -0.612  -5.2671   0.4302   0.1334
 5CJ  C11  C  CH2   0  -0.438   2.4630   0.1000  -1.5342
 5CJ  C12  C  CR6   0  -0.010  -1.1271  -0.0969  -0.1297
 5CJ  C13  C  CR15  0  -0.214   2.5832   0.0211   0.9898
 5CJ  C14  C  CH2   0  -0.414   0.9635   0.3631  -1.4570
 5CJ  C15  C  CR15  0   0.087   4.6114  -0.0969  -0.2822
 5CJ  F    F  F     0  -0.319  -3.5435   2.6055   0.1423
 5CJ  H1   H  HCH3  0   0.222   2.3231   2.5550  -0.3528
 5CJ  H2   H  HCH3  0   0.229   3.7910   2.4884   0.6050
 5CJ  H3   H  HCH3  0   0.221   3.8808   2.4655  -1.1578
 5CJ  H4   H  HOH1  0   0.445   6.2516   0.0764   0.7374
 5CJ  H5   H  HCR6  0   0.285  -1.0317   2.0532  -0.0262
 5CJ  H6   H  HCH1  0   0.246   0.5514  -1.3756  -0.3097
 5CJ  H7   H  HCH2  0   0.227   0.8358   1.2581   1.1903
 5CJ  H8   H  HCH2  0   0.238   0.6691  -0.3213   1.9224
 5CJ  H9   H  HCH2  0   0.225   2.3049  -2.1393   0.7387
 5CJ  H10  H  HCH2  0   0.235   3.2904  -1.7065   2.1127
 5CJ  H11  H  HCH2  0   0.239   5.1807  -1.9642   0.6914
 5CJ  H12  H  HCH2  0   0.232   4.1293  -2.1710  -0.6829
 5CJ  H13  H  HOH1  0   0.484  -5.5198   1.3561   0.2304
 5CJ  H14  H  HCH2  0   0.234   2.8780   0.5844  -2.4229
 5CJ  H15  H  HCH2  0   0.234   2.6087  -0.9743  -1.6828
 5CJ  H16  H  HCR5  0   0.231   3.0049   0.5684   1.8390
 5CJ  H17  H  HCH2  0   0.242   0.4775  -0.0224  -2.3566
 5CJ  H18  H  HCH2  0   0.220   0.7633   1.4386  -1.4401
 5CJ  H19  H  HCR5  0   0.202   5.0651  -0.0845  -1.2846
 5CJ  F02  F  F     0  -0.303  -1.5835  -2.4197  -0.2163
 5CJ  F01  F  F     0  -0.303  -4.2039  -2.0218  -0.0533

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
 5CJ  C08  C15  single    1.533  0.020  1.533
 5CJ  C08  C06  single    1.541  0.020  1.541
 5CJ  O    C15  single    1.414  0.020  1.414
 5CJ  C15  C07  single    1.536  0.020  1.536
 5CJ  C06  C13  single    1.542  0.020  1.542
 5CJ  C13  C07  single    1.543  0.020  1.543
 5CJ  C13  C05  single    1.526  0.020  1.526
 5CJ  C07  C    single    1.526  0.020  1.526
 5CJ  C07  C11  single    1.538  0.020  1.538
 5CJ  C11  C14  single    1.524  0.020  1.524
 5CJ  C05  C04  single    1.531  0.020  1.531
 5CJ  C14  C04  single    1.530  0.020  1.530
 5CJ  C04  C12  single    1.507  0.020  1.507
 5CJ  F02  C10  single    1.340  0.020  1.340
 5CJ  C12  C10  aromatic  1.384  0.020  1.384
 5CJ  C12  C03  aromatic  1.395  0.020  1.395
 5CJ  C10  C09  aromatic  1.385  0.020  1.385
 5CJ  C03  C01  aromatic  1.374  0.020  1.374
 5CJ  C09  F01  single    1.336  0.020  1.336
 5CJ  C09  C02  aromatic  1.386  0.020  1.386
 5CJ  C01  C02  aromatic  1.391  0.020  1.391
 5CJ  C01  F    single    1.345  0.020  1.345
 5CJ  C02  O01  single    1.340  0.020  1.340
 5CJ  C    H1   single    0.970  0.020  1.090
 5CJ  C    H2   single    0.970  0.020  1.090
 5CJ  C    H3   single    0.970  0.020  1.090
 5CJ  O    H4   single    0.850  0.020  0.980
 5CJ  C03  H5   single    0.930  0.020  1.080
 5CJ  C04  H6   single    0.970  0.020  1.090
 5CJ  C05  H7   single    0.970  0.020  1.090
 5CJ  C05  H8   single    0.970  0.020  1.090
 5CJ  C06  H9   single    0.970  0.020  1.090
 5CJ  C06  H10  single    0.970  0.020  1.090
 5CJ  C08  H11  single    0.970  0.020  1.090
 5CJ  C08  H12  single    0.970  0.020  1.090
 5CJ  O01  H13  single    0.850  0.020  0.980
 5CJ  C11  H14  single    0.970  0.020  1.090
 5CJ  C11  H15  single    0.970  0.020  1.090
 5CJ  C13  H16  single    0.970  0.020  1.090
 5CJ  C14  H17  single    0.970  0.020  1.090
 5CJ  C14  H18  single    0.970  0.020  1.090
 5CJ  C15  H19  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
 5CJ  H3   C    H2   108.01  3.000
 5CJ  H3   C    H1   107.05  3.000
 5CJ  H2   C    H1   107.14  3.000
 5CJ  H3   C    C07  111.09  3.000
 5CJ  H2   C    C07  111.94  3.000
 5CJ  H1   C    C07  111.37  3.000
 5CJ  H4   O    C15  107.87  3.000
 5CJ  F    C01  C03  120.05  3.000
 5CJ  F    C01  C02  117.22  3.000
 5CJ  C03  C01  C02  122.73  3.000
 5CJ  O01  C02  C09  118.91  3.000
 5CJ  O01  C02  C01  124.93  3.000
 5CJ  C09  C02  C01  116.16  3.000
 5CJ  H5   C03  C12  120.35  3.000
 5CJ  H5   C03  C01  118.74  3.000
 5CJ  C12  C03  C01  120.91  3.000
 5CJ  H6   C04  C14  106.95  3.000
 5CJ  H6   C04  C12  108.04  3.000
 5CJ  C14  C04  C12  112.06  3.000
 5CJ  H6   C04  C05  108.14  3.000
 5CJ  C12  C04  C05  111.25  3.000
 5CJ  C14  C04  C05  110.20  3.000
 5CJ  H8   C05  H7   106.03  3.000
 5CJ  H8   C05  C13  109.68  3.000
 5CJ  H7   C05  C13  109.12  3.000
 5CJ  H8   C05  C04  109.75  3.000
 5CJ  H7   C05  C04  109.14  3.000
 5CJ  C13  C05  C04  112.89  3.000
 5CJ  H10  C06  H9   106.21  3.000
 5CJ  H10  C06  C13  110.54  3.000
 5CJ  H9   C06  C13  111.58  3.000
 5CJ  H10  C06  C08  112.07  3.000
 5CJ  H9   C06  C08  110.39  3.000
 5CJ  C13  C06  C08  106.16  3.000
 5CJ  C15  C07  C13  102.28  3.000
 5CJ  C13  C07  C11  110.27  3.000
 5CJ  C15  C07  C11  108.47  3.000
 5CJ  C11  C07  C    109.68  3.000
 5CJ  C13  C07  C    112.75  3.000
 5CJ  C15  C07  C    113.13  3.000
 5CJ  H12  C08  H11  105.89  3.000
 5CJ  H12  C08  C15  110.15  3.000
 5CJ  H11  C08  C15  111.23  3.000
 5CJ  H12  C08  C06  110.80  3.000
 5CJ  H11  C08  C06  112.87  3.000
 5CJ  C15  C08  C06  105.96  3.000
 5CJ  C10  C09  F01  119.67  3.000
 5CJ  F01  C09  C02  118.90  3.000
 5CJ  C10  C09  C02  121.43  3.000
 5CJ  F02  C10  C12  120.83  3.000
 5CJ  C12  C10  C09  122.11  3.000
 5CJ  F02  C10  C09  117.06  3.000
 5CJ  H13  O01  C02  110.90  3.000
 5CJ  H15  C11  H14  105.89  3.000
 5CJ  H15  C11  C14  107.90  3.000
 5CJ  H14  C11  C14  109.75  3.000
 5CJ  H15  C11  C07  110.47  3.000
 5CJ  H14  C11  C07  109.11  3.000
 5CJ  C14  C11  C07  113.44  3.000
 5CJ  C10  C12  C04  122.16  3.000
 5CJ  C10  C12  C03  116.66  3.000
 5CJ  C04  C12  C03  121.18  3.000
 5CJ  H16  C13  C07  107.52  3.000
 5CJ  H16  C13  C06  107.87  3.000
 5CJ  C07  C13  C06  104.96  3.000
 5CJ  H16  C13  C05  107.22  3.000
 5CJ  C07  C13  C05  114.01  3.000
 5CJ  C06  C13  C05  114.91  3.000
 5CJ  H18  C14  H17  106.15  3.000
 5CJ  H18  C14  C11  110.51  3.000
 5CJ  H17  C14  C11  109.57  3.000
 5CJ  H18  C14  C04  110.11  3.000
 5CJ  H17  C14  C04  109.81  3.000
 5CJ  C11  C14  C04  110.60  3.000
 5CJ  H19  C15  C08  111.30  3.000
 5CJ  H19  C15  C07  111.04  3.000
 5CJ  C08  C15  C07  104.07  3.000
 5CJ  H19  C15  O    110.15  3.000
 5CJ  C07  C15  O    108.56  3.000
 5CJ  C08  C15  O    111.55  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
 5CJ  CONST_01  C10  C12  C03  C01    0.00   0.0  0
 5CJ  CONST_02  C10  C09  C02  C01    0.00   0.0  0
 5CJ  CONST_03  C12  C10  C09  C02    0.00   0.0  0
 5CJ  CONST_04  C12  C03  C01  C02    0.00   0.0  0
 5CJ  CONST_05  C09  C10  C12  C03    0.00   0.0  0
 5CJ  CONST_06  C09  C02  C01  C03    0.00   0.0  0
 5CJ  CONST_07  C04  C12  C03  C01  180.00   0.0  0
 5CJ  CONST_08  C09  C10  C12  C04  180.00   0.0  0
 5CJ  CONST_09  F01  C09  C02  C01  180.00   0.0  0
 5CJ  CONST_10  F02  C10  C09  C02  180.00   0.0  0
 5CJ  CONST_11  F02  C10  C12  C03  180.00   0.0  0
 5CJ  CONST_12  O01  C02  C01  C03  180.00   0.0  0
 5CJ  CONST_13  F02  C10  C12  C04    0.00   0.0  0
 5CJ  CONST_14  C12  C10  C09  F01  180.00   0.0  0
 5CJ  CONST_15  F    C01  C02  C09  180.00   0.0  0
 5CJ  CONST_16  O01  C02  C09  C10  180.00   0.0  0
 5CJ  CONST_17  F    C01  C03  C12  180.00   0.0  0
 5CJ  CONST_18  H5   C03  C01  C02  180.00   0.0  0
 5CJ  Var_01    C07  C11  C14  C04  -57.51  30.0  1
 5CJ  Var_02    C15  C08  C06  C13    6.03  30.0  1

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
 5CJ  chir_01  C04  C05  C14  C12  positiv
 5CJ  chir_02  C07  C13  C15  C11  negativ
 5CJ  chir_03  C13  C06  C07  C05  negativ
 5CJ  chir_04  C15  O    C08  C07  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
 5CJ  plan-1  C01  0.020
 5CJ  plan-1  C02  0.020
 5CJ  plan-1  C03  0.020
 5CJ  plan-1  C04  0.020
 5CJ  plan-1  C09  0.020
 5CJ  plan-1  C10  0.020
 5CJ  plan-1  O01  0.020
 5CJ  plan-1  C12  0.020
 5CJ  plan-1  F    0.020
 5CJ  plan-1  H5   0.020
 5CJ  plan-1  F02  0.020
 5CJ  plan-1  F01  0.020

