# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Sat Apr 11 15:03:09 2020
#   Inital geometry file: a 87 line input string
#   Ligand name: (1~{S},3~{a}~{R},7~{a}~{S})-5-(2-chloranyl-4-oxidanyl-phenyl)-2,3,3~{a},4,7,7~{a}-hexahydro-1~{H}-inden-1-ol
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: O[C@H]1CC[C@@H]2CC(=CC[C@H]12)c3ccc(O)cc3Cl
#
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
 6WR  6WR  (1~{S},3~{a}~{R},7~{a}~{S})-5-(2-chloranyl-4-oxidanyl-phenyl)-2,3,3~{a},4,7,7~{a}-hexahydro-1~{H}-inden-1-ol  ligand  35  18  .  2021-08-05  2021-08-05  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_6WR
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
 6WR  C01  C   CR16  0  -0.361   3.3102  -1.7745  -0.0384
 6WR  C02  C   CR6   0   0.341   4.1809  -0.6913  -0.1304
 6WR  C03  C   CR16  0  -0.283   3.6674   0.6014  -0.1350
 6WR  C04  C   CR6   0  -0.108   2.2975   0.7908  -0.0420
 6WR  C05  C   CR6   0   0.118   1.3981  -0.2678   0.0612
 6WR  C06  C   CR16  0  -0.300   1.9478  -1.5491   0.0491
 6WR  O01  O   OH1   0  -0.629   5.5159  -0.8309  -0.2194
 6WR  CL   CL  CL    0  -0.131   1.7134   2.4246  -0.0828
 6WR  C07  C   C     0   0.052  -0.0708  -0.0898   0.1463
 6WR  C08  C   CH2   0  -0.477  -0.8547  -0.4529  -1.0829
 6WR  C09  C   CH1   0  -0.244  -2.3598  -0.4992  -0.8619
 6WR  C10  C   CH1   0  -0.268  -2.8888   0.5768   0.0898
 6WR  C11  C   CH2   0  -0.482  -2.1165   0.5911   1.4105
 6WR  C12  C   C1    0  -0.244  -0.6450   0.3814   1.2506
 6WR  C13  C   CH2   0  -0.446  -2.8958  -1.7948  -0.2394
 6WR  C14  C   CH2   0  -0.490  -4.2247  -1.3995   0.4393
 6WR  C15  C   CH1   0   0.064  -4.3313   0.1357   0.3217
 6WR  O02  O   OH1   0  -0.682  -5.0930   0.5413  -0.7996
 6WR  H1   H   HCR6  0   0.276   3.6919  -2.7890  -0.0343
 6WR  H2   H   HCR6  0   0.284   4.3368   1.4478  -0.2141
 6WR  H3   H   HCR6  0   0.261   1.2811  -2.3998   0.1212
 6WR  H4   H   HOH1  0   0.477   5.7562  -1.7642  -0.2231
 6WR  H5   H   HCH2  0   0.246  -0.6113   0.2723  -1.8684
 6WR  H6   H   HCH2  0   0.241  -0.5082  -1.4181  -1.4697
 6WR  H7   H   HCH1  0   0.235  -2.8463  -0.3585  -1.8310
 6WR  H8   H   HCH1  0   0.241  -2.8429   1.5733  -0.3593
 6WR  H9   H   HCH2  0   0.248  -2.2947   1.5396   1.9249
 6WR  H10  H   HCH2  0   0.241  -2.4997  -0.1732   2.0981
 6WR  H11  H   H     0   0.232  -0.0237   0.6250   2.1068
 6WR  H12  H   HCH2  0   0.235  -3.0237  -2.5773  -0.9886
 6WR  H13  H   HCH2  0   0.227  -2.1898  -2.1847   0.4990
 6WR  H14  H   HCH2  0   0.239  -5.0873  -1.8826  -0.0255
 6WR  H15  H   HCH2  0   0.233  -4.2359  -1.7023   1.4874
 6WR  H16  H   HCH1  0   0.209  -4.7460   0.5754   1.2398
 6WR  H17  H   HOH1  0   0.444  -5.9683   0.1498  -0.7243

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
 6WR  C01  C06  aromatic  1.384  0.020  1.384
 6WR  C01  C02  aromatic  1.393  0.020  1.393
 6WR  C06  C05  aromatic  1.394  0.020  1.394
 6WR  O01  C02  single    1.345  0.020  1.345
 6WR  C02  C03  aromatic  1.391  0.020  1.391
 6WR  C05  C07  single    1.482  0.020  1.482
 6WR  C05  C04  aromatic  1.393  0.020  1.393
 6WR  C07  C08  single    1.502  0.020  1.502
 6WR  C07  C12  double    1.331  0.020  1.331
 6WR  C03  C04  aromatic  1.386  0.020  1.386
 6WR  C08  C09  single    1.522  0.020  1.522
 6WR  C04  CL   single    1.735  0.020  1.735
 6WR  C12  C11  single    1.495  0.020  1.495
 6WR  C09  C10  single    1.531  0.020  1.531
 6WR  C09  C13  single    1.534  0.020  1.534
 6WR  C10  C11  single    1.530  0.020  1.530
 6WR  C10  C15  single    1.526  0.020  1.526
 6WR  O02  C15  single    1.415  0.020  1.415
 6WR  C15  C14  single    1.543  0.020  1.543
 6WR  C13  C14  single    1.544  0.020  1.544
 6WR  C01  H1   single    0.930  0.020  1.080
 6WR  C03  H2   single    0.930  0.020  1.080
 6WR  C06  H3   single    0.930  0.020  1.080
 6WR  O01  H4   single    0.850  0.020  0.980
 6WR  C08  H5   single    0.970  0.020  1.090
 6WR  C08  H6   single    0.970  0.020  1.090
 6WR  C09  H7   single    0.970  0.020  1.090
 6WR  C10  H8   single    0.970  0.020  1.090
 6WR  C11  H9   single    0.970  0.020  1.090
 6WR  C11  H10  single    0.970  0.020  1.090
 6WR  C12  H11  single    0.930  0.020  1.080
 6WR  C13  H12  single    0.970  0.020  1.090
 6WR  C13  H13  single    0.970  0.020  1.090
 6WR  C14  H14  single    0.970  0.020  1.090
 6WR  C14  H15  single    0.970  0.020  1.090
 6WR  C15  H16  single    0.970  0.020  1.090
 6WR  O02  H17  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
 6WR  H1   C01  C06  119.93  3.000
 6WR  H1   C01  C02  120.53  3.000
 6WR  C06  C01  C02  119.54  3.000
 6WR  O01  C02  C03  117.55  3.000
 6WR  C03  C02  C01  119.49  3.000
 6WR  O01  C02  C01  122.96  3.000
 6WR  H2   C03  C04  120.62  3.000
 6WR  H2   C03  C02  119.92  3.000
 6WR  C04  C03  C02  119.45  3.000
 6WR  CL   C04  C05  119.99  3.000
 6WR  CL   C04  C03  117.37  3.000
 6WR  C05  C04  C03  122.63  3.000
 6WR  C07  C05  C06  120.11  3.000
 6WR  C07  C05  C04  123.57  3.000
 6WR  C06  C05  C04  116.31  3.000
 6WR  H3   C06  C05  118.58  3.000
 6WR  H3   C06  C01  118.84  3.000
 6WR  C05  C06  C01  122.58  3.000
 6WR  H4   O01  C02  110.38  3.000
 6WR  C12  C07  C08  122.64  3.000
 6WR  C12  C07  C05  121.18  3.000
 6WR  C08  C07  C05  116.18  3.000
 6WR  H6   C08  H5   105.04  3.000
 6WR  H6   C08  C09  109.70  3.000
 6WR  H5   C08  C09  110.10  3.000
 6WR  H6   C08  C07  109.66  3.000
 6WR  H5   C08  C07  108.09  3.000
 6WR  C09  C08  C07  113.86  3.000
 6WR  H7   C09  C13  108.23  3.000
 6WR  H7   C09  C10  107.86  3.000
 6WR  C13  C09  C10  102.75  3.000
 6WR  H7   C09  C08  107.91  3.000
 6WR  C13  C09  C08  115.48  3.000
 6WR  C10  C09  C08  114.24  3.000
 6WR  H8   C10  C15  111.43  3.000
 6WR  H8   C10  C11  108.95  3.000
 6WR  C15  C10  C11  110.40  3.000
 6WR  H8   C10  C09  111.75  3.000
 6WR  C15  C10  C09  102.59  3.000
 6WR  C11  C10  C09  111.64  3.000
 6WR  H10  C11  H9   104.63  3.000
 6WR  H10  C11  C12  108.25  3.000
 6WR  H9   C11  C12  109.41  3.000
 6WR  H10  C11  C10  110.99  3.000
 6WR  H9   C11  C10  109.38  3.000
 6WR  C12  C11  C10  113.78  3.000
 6WR  H11  C12  C11  116.58  3.000
 6WR  H11  C12  C07  119.14  3.000
 6WR  C11  C12  C07  124.27  3.000
 6WR  H13  C13  H12  106.48  3.000
 6WR  H13  C13  C14  110.50  3.000
 6WR  H12  C13  C14  112.62  3.000
 6WR  H13  C13  C09  110.46  3.000
 6WR  H12  C13  C09  111.60  3.000
 6WR  C14  C13  C09  105.24  3.000
 6WR  H15  C14  H14  106.14  3.000
 6WR  H15  C14  C15  110.40  3.000
 6WR  H14  C14  C15  110.67  3.000
 6WR  H15  C14  C13  111.11  3.000
 6WR  H14  C14  C13  112.30  3.000
 6WR  C15  C14  C13  106.30  3.000
 6WR  H16  C15  O02  110.13  3.000
 6WR  H16  C15  C14  111.12  3.000
 6WR  O02  C15  C14  112.50  3.000
 6WR  H16  C15  C10  111.58  3.000
 6WR  C14  C15  C10  103.52  3.000
 6WR  O02  C15  C10  107.79  3.000
 6WR  H17  O02  C15  108.14  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
 6WR  CONST_01  C04  C05  C06  C01    0.00   0.0  0
 6WR  CONST_02  C04  C03  C02  C01    0.00   0.0  0
 6WR  CONST_03  C05  C06  C01  C02    0.00   0.0  0
 6WR  CONST_04  C05  C04  C03  C02    0.00   0.0  0
 6WR  CONST_05  C06  C01  C02  C03    0.00   0.0  0
 6WR  CONST_06  C06  C05  C04  C03    0.00   0.0  0
 6WR  CONST_07  C07  C05  C06  C01  180.00   0.0  0
 6WR  CONST_08  C07  C05  C04  C03  180.00   0.0  0
 6WR  CONST_09  CL   C04  C03  C02  180.00   0.0  0
 6WR  CONST_10  O01  C02  C03  C04  180.00   0.0  0
 6WR  CONST_11  O01  C02  C01  C06  180.00   0.0  0
 6WR  CONST_12  CL   C04  C05  C06  180.00   0.0  0
 6WR  CONST_13  C07  C05  C04  CL     0.00   0.0  0
 6WR  CONST_14  H2   C03  C02  C01  180.00   0.0  0
 6WR  CONST_15  H3   C06  C01  C02  180.00   0.0  0
 6WR  CONST_16  H1   C01  C02  C03  180.00   0.0  0
 6WR  Var_01    C08  C07  C05  C04  106.79  30.0  2
 6WR  Var_02    C09  C08  C07  C05  169.26  30.0  1
 6WR  Var_03    C11  C12  C07  C05  179.85  30.0  1
 6WR  Var_04    C10  C11  C12  C07  -15.48  30.0  1
 6WR  Var_05    C15  C14  C13  C09   -6.18  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
 6WR  chir_01  C09  C08  C10  C13  positiv
 6WR  chir_02  C10  C15  C11  C09  negativ
 6WR  chir_03  C15  O02  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
 6WR  plan-1  C01  0.020
 6WR  plan-1  C02  0.020
 6WR  plan-1  C03  0.020
 6WR  plan-1  C04  0.020
 6WR  plan-1  C05  0.020
 6WR  plan-1  C06  0.020
 6WR  plan-1  O01  0.020
 6WR  plan-1  CL   0.020
 6WR  plan-1  C07  0.020
 6WR  plan-1  H1   0.020
 6WR  plan-1  H2   0.020
 6WR  plan-1  H3   0.020

