# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Wed Mar  9 10:57:35 2022
#   Inital geometry file: a 89 line input string
#   Ligand name: 2,5-di-tert-butylbenzene-1,4-diol
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CC(C)(C)c1cc(O)c(cc1O)C(C)(C)C
#
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
 BHQ  BHQ  2,5-di-tert-butylbenzene-1,4-diol  ligand  38  16  .  2022-03-15  2022-03-15
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_BHQ
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
 BHQ  O1    O  OH1   0  -0.645  -1.5827   2.2492  -0.0369
 BHQ  O2    O  OH1   0  -0.645   1.6040  -2.2215  -0.0387
 BHQ  C1    C  CR6   0   0.344  -0.8116   1.1307  -0.0372
 BHQ  C2    C  CR6   0   0.077  -1.4216  -0.1290  -0.0371
 BHQ  C3    C  CR16  0  -0.468  -0.5531  -1.2176  -0.0374
 BHQ  C4    C  CR6   0   0.344   0.8330  -1.1028  -0.0371
 BHQ  C5    C  CR6   0   0.077   1.4432   0.1568  -0.0364
 BHQ  C6    C  CR16  0  -0.468   0.5748   1.2454  -0.0365
 BHQ  C7    C  CT    0  -0.140  -2.9394  -0.3222  -0.0368
 BHQ  C8    C  CH3   0  -0.672  -3.3198  -1.8058  -0.0371
 BHQ  C9    C  CH3   0  -0.642  -3.5539   0.3012   1.2249
 BHQ  C10   C  CH3   0  -0.642  -3.5545   0.3022  -1.2980
 BHQ  C11   C  CT    0  -0.139   2.9610   0.3494  -0.0362
 BHQ  C12   C  CH3   0  -0.672   3.3419   1.8329  -0.0350
 BHQ  C13   C  CH3   0  -0.642   3.5751  -0.2737  -1.2985
 BHQ  C14   C  CH3   0  -0.642   3.5754  -0.2757   1.2247
 BHQ  HO1   H  HOH1  0   0.468  -1.0215   3.0319  -0.0467
 BHQ  HO2   H  HOH1  0   0.468   1.0431  -3.0043  -0.0261
 BHQ  H3    H  HCR6  0   0.261  -0.9656  -2.2197  -0.0367
 BHQ  H6    H  HCR6  0   0.261   0.9873   2.2475  -0.0354
 BHQ  H81   H  HCH3  0   0.229  -2.9502  -2.3276   0.8477
 BHQ  H82   H  HCH3  0   0.238  -4.4069  -1.8977  -0.0368
 BHQ  H83   H  HCH3  0   0.230  -2.9506  -2.3276  -0.9220
 BHQ  H91   H  HCH3  0   0.239  -3.3977   1.3759   1.2813
 BHQ  H92   H  HCH3  0   0.220  -4.6315   0.1233   1.2433
 BHQ  H93   H  HCH3  0   0.222  -3.1291  -0.1504   2.1234
 BHQ  H101  H  HCH3  0   0.222  -3.1296  -0.1481  -2.1971
 BHQ  H102  H  HCH3  0   0.220  -4.6319   0.1231  -1.3159
 BHQ  H103  H  HCH3  0   0.239  -3.3989   1.3769  -1.3526
 BHQ  H121  H  HCH3  0   0.229   2.9730   2.3554  -0.9198
 BHQ  H122  H  HCH3  0   0.230   2.9722   2.3544   0.8498
 BHQ  H123  H  HCH3  0   0.238   4.4291   1.9242  -0.0345
 BHQ  H131  H  HCH3  0   0.220   4.6522  -0.0930  -1.3185
 BHQ  H132  H  HCH3  0   0.239   3.4212  -1.3488  -1.3532
 BHQ  H133  H  HCH3  0   0.222   3.1479   0.1760  -2.1968
 BHQ  H141  H  HCH3  0   0.222   3.1504   0.1743   2.1239
 BHQ  H142  H  HCH3  0   0.239   3.4192  -1.3503   1.2790
 BHQ  H143  H  HCH3  0   0.220   4.6529  -0.0974   1.2435

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
 BHQ  O1   C1    single    1.359  0.020  1.359
 BHQ  O1   HO1   single    0.850  0.020  0.980
 BHQ  O2   C4    single    1.359  0.020  1.359
 BHQ  O2   HO2   single    0.850  0.020  0.980
 BHQ  C1   C2    aromatic  1.400  0.020  1.400
 BHQ  C1   C6    aromatic  1.391  0.020  1.391
 BHQ  C2   C3    aromatic  1.393  0.020  1.393
 BHQ  C2   C7    single    1.530  0.020  1.530
 BHQ  C3   C4    aromatic  1.391  0.020  1.391
 BHQ  C3   H3    single    0.930  0.020  1.080
 BHQ  C4   C5    aromatic  1.400  0.020  1.400
 BHQ  C5   C6    aromatic  1.393  0.020  1.393
 BHQ  C5   C11   single    1.530  0.020  1.530
 BHQ  C6   H6    single    0.930  0.020  1.080
 BHQ  C7   C8    single    1.532  0.020  1.532
 BHQ  C7   C9    single    1.536  0.020  1.536
 BHQ  C7   C10   single    1.536  0.020  1.536
 BHQ  C8   H81   single    0.970  0.020  1.090
 BHQ  C8   H82   single    0.970  0.020  1.090
 BHQ  C8   H83   single    0.970  0.020  1.090
 BHQ  C9   H91   single    0.970  0.020  1.090
 BHQ  C9   H92   single    0.970  0.020  1.090
 BHQ  C9   H93   single    0.970  0.020  1.090
 BHQ  C10  H101  single    0.970  0.020  1.090
 BHQ  C10  H102  single    0.970  0.020  1.090
 BHQ  C10  H103  single    0.970  0.020  1.090
 BHQ  C11  C12   single    1.532  0.020  1.532
 BHQ  C11  C13   single    1.536  0.020  1.536
 BHQ  C11  C14   single    1.536  0.020  1.536
 BHQ  C12  H121  single    0.970  0.020  1.090
 BHQ  C12  H122  single    0.970  0.020  1.090
 BHQ  C12  H123  single    0.970  0.020  1.090
 BHQ  C13  H131  single    0.970  0.020  1.090
 BHQ  C13  H132  single    0.970  0.020  1.090
 BHQ  C13  H133  single    0.970  0.020  1.090
 BHQ  C14  H141  single    0.970  0.020  1.090
 BHQ  C14  H142  single    0.970  0.020  1.090
 BHQ  C14  H143  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
 BHQ  HO1   O1   C1    109.77  3.000
 BHQ  HO2   O2   C4    109.80  3.000
 BHQ  C6    C1   C2    120.57  3.000
 BHQ  C6    C1   O1    119.85  3.000
 BHQ  C2    C1   O1    119.58  3.000
 BHQ  C7    C2   C3    121.33  3.000
 BHQ  C7    C2   C1    123.10  3.000
 BHQ  C3    C2   C1    115.57  3.000
 BHQ  H3    C3   C4    117.11  3.000
 BHQ  H3    C3   C2    119.04  3.000
 BHQ  C4    C3   C2    123.85  3.000
 BHQ  C5    C4   C3    120.58  3.000
 BHQ  C5    C4   O2    119.58  3.000
 BHQ  C3    C4   O2    119.84  3.000
 BHQ  C11   C5   C6    121.35  3.000
 BHQ  C11   C5   C4    123.08  3.000
 BHQ  C6    C5   C4    115.57  3.000
 BHQ  H6    C6   C5    119.04  3.000
 BHQ  H6    C6   C1    117.11  3.000
 BHQ  C5    C6   C1    123.85  3.000
 BHQ  C10   C7   C9    110.45  3.000
 BHQ  C10   C7   C8    107.11  3.000
 BHQ  C9    C7   C8    107.10  3.000
 BHQ  C10   C7   C2    110.23  3.000
 BHQ  C9    C7   C2    110.23  3.000
 BHQ  C8    C7   C2    111.64  3.000
 BHQ  H83   C8   H82   107.28  3.000
 BHQ  H83   C8   H81   108.30  3.000
 BHQ  H82   C8   H81   107.27  3.000
 BHQ  H83   C8   C7    112.28  3.000
 BHQ  H82   C8   C7    109.21  3.000
 BHQ  H81   C8   C7    112.26  3.000
 BHQ  H93   C9   H92   107.61  3.000
 BHQ  H93   C9   H91   108.07  3.000
 BHQ  H92   C9   H91   107.56  3.000
 BHQ  H93   C9   C7    110.65  3.000
 BHQ  H92   C9   C7    110.03  3.000
 BHQ  H91   C9   C7    112.73  3.000
 BHQ  H103  C10  H102  107.60  3.000
 BHQ  H103  C10  H101  108.09  3.000
 BHQ  H102  C10  H101  107.62  3.000
 BHQ  H103  C10  C7    112.70  3.000
 BHQ  H102  C10  C7    109.99  3.000
 BHQ  H101  C10  C7    110.66  3.000
 BHQ  C14   C11  C13   110.47  3.000
 BHQ  C14   C11  C12   107.11  3.000
 BHQ  C13   C11  C12   107.11  3.000
 BHQ  C14   C11  C5    110.23  3.000
 BHQ  C13   C11  C5    110.21  3.000
 BHQ  C12   C11  C5    111.63  3.000
 BHQ  H123  C12  H122  107.28  3.000
 BHQ  H123  C12  H121  107.28  3.000
 BHQ  H122  C12  H121  108.30  3.000
 BHQ  H123  C12  C11   109.20  3.000
 BHQ  H122  C12  C11   112.28  3.000
 BHQ  H121  C12  C11   112.27  3.000
 BHQ  H133  C13  H132  108.09  3.000
 BHQ  H133  C13  H131  107.61  3.000
 BHQ  H132  C13  H131  107.59  3.000
 BHQ  H133  C13  C11   110.66  3.000
 BHQ  H132  C13  C11   112.70  3.000
 BHQ  H131  C13  C11   110.02  3.000
 BHQ  H143  C14  H142  107.59  3.000
 BHQ  H143  C14  H141  107.61  3.000
 BHQ  H142  C14  H141  108.08  3.000
 BHQ  H143  C14  C11   110.03  3.000
 BHQ  H142  C14  C11   112.70  3.000
 BHQ  H141  C14  C11   110.66  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
 BHQ  CONST_01  C4    C3   C2   C1     0.00   0.0  0
 BHQ  CONST_02  C4    C5   C6   C1     0.00   0.0  0
 BHQ  CONST_03  C5    C6   C1   C2     0.00   0.0  0
 BHQ  CONST_04  C5    C4   C3   C2     0.00   0.0  0
 BHQ  CONST_05  C6    C1   C2   C3     0.00   0.0  0
 BHQ  CONST_06  C6    C5   C4   C3     0.00   0.0  0
 BHQ  CONST_07  C3    C2   C1   O1   180.00   0.0  0
 BHQ  CONST_08  C5    C6   C1   O1   180.00   0.0  0
 BHQ  CONST_09  C2    C3   C4   O2   180.00   0.0  0
 BHQ  CONST_10  C6    C5   C4   O2   180.00   0.0  0
 BHQ  CONST_11  C11   C5   C6   C1   180.00   0.0  0
 BHQ  CONST_12  C11   C5   C4   C3   180.00   0.0  0
 BHQ  CONST_13  C7    C2   C3   C4   180.00   0.0  0
 BHQ  CONST_14  C7    C2   C1   C6   180.00   0.0  0
 BHQ  CONST_15  H3    C3   C2   C1   180.00   0.0  0
 BHQ  CONST_16  H6    C6   C1   C2   180.00   0.0  0
 BHQ  Var_01    C8    C7   C2   C1   179.99  30.0  2
 BHQ  Var_02    C12   C11  C5   C4  -179.99  30.0  2
 BHQ  Var_03    H81   C8   C7   C2    61.15  30.0  3
 BHQ  Var_04    H91   C9   C7   C2    62.41  30.0  3
 BHQ  Var_05    H101  C10  C7   C2    58.70  30.0  3
 BHQ  Var_06    H121  C12  C11  C5   -61.17  30.0  3
 BHQ  Var_07    H131  C13  C11  C5   177.32  30.0  3
 BHQ  Var_08    H141  C14  C11  C5   -58.69  30.0  3

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
 BHQ  plan-1  O1   0.020
 BHQ  plan-1  O2   0.020
 BHQ  plan-1  C1   0.020
 BHQ  plan-1  C2   0.020
 BHQ  plan-1  C3   0.020
 BHQ  plan-1  C4   0.020
 BHQ  plan-1  C5   0.020
 BHQ  plan-1  C6   0.020
 BHQ  plan-1  C7   0.020
 BHQ  plan-1  C11  0.020
 BHQ  plan-1  H3   0.020
 BHQ  plan-1  H6   0.020

