# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Tue May  5 01:11:08 2020
#   Inital geometry file: a 63 line input string
#   Ligand name: 4-[(2~{R})-butan-2-yl]phenol
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CC[C@@H](C)c1ccc(O)cc1
#
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
 H4Q  H4Q  4-[(2~{R})-butan-2-yl]phenol  ligand  25  11  .  2021-08-11  2022-09-22
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_H4Q
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
 H4Q  CAA  C  CH3   0  -0.670   3.9876   0.0397   0.8735
 H4Q  CAH  C  CH2   0  -0.406   2.4966  -0.2714   0.8902
 H4Q  CAK  C  CH1   0  -0.313   1.7166   0.3518  -0.2750
 H4Q  CAB  C  CH3   0  -0.654   2.1770  -0.1817  -1.6326
 H4Q  CAJ  C  CR6   0   0.157   0.2284   0.1654  -0.0931
 H4Q  CAF  C  CR16  0  -0.301  -0.3394  -1.1058   0.0044
 H4Q  CAD  C  CR16  0  -0.322  -1.7014  -1.2847   0.1797
 H4Q  CAI  C  CR6   0   0.332  -2.5450  -0.1782   0.2600
 H4Q  OAC  O  OH1   0  -0.637  -3.8657  -0.4024   0.4337
 H4Q  CAE  C  CR16  0  -0.367  -2.0010   1.0973   0.1598
 H4Q  CAG  C  CR16  0  -0.324  -0.6312   1.2551  -0.0138
 H4Q  H1   H  HCH3  0   0.230   4.4776  -0.3622   1.7611
 H4Q  H2   H  HCH3  0   0.222   4.4880  -0.3885   0.0045
 H4Q  H3   H  HCH3  0   0.217   4.1641   1.1172   0.8600
 H4Q  H4   H  HCH2  0   0.213   2.3495  -1.3560   0.8887
 H4Q  H5   H  HCH2  0   0.224   2.0678   0.0912   1.8284
 H4Q  H6   H  HCH1  0   0.229   1.9133   1.4301  -0.2606
 H4Q  H7   H  HCH3  0   0.231   1.6171   0.2831  -2.4448
 H4Q  H8   H  HCH3  0   0.231   3.2344   0.0225  -1.8038
 H4Q  H9   H  HCH3  0   0.218   2.0342  -1.2622  -1.7056
 H4Q  H10  H  HCR6  0   0.245   0.2916  -1.9854  -0.0534
 H4Q  H11  H  HCR6  0   0.257  -2.1155  -2.2827   0.2576
 H4Q  H12  H  HOH1  0   0.472  -4.3432   0.4329   0.4856
 H4Q  H13  H  HCR6  0   0.265  -2.6400   1.9716   0.2186
 H4Q  H14  H  HCR6  0   0.247  -0.2297   2.2595  -0.0881

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
 H4Q  CAB  CAK  single    1.530  0.020  1.530
 H4Q  CAF  CAD  aromatic  1.385  0.020  1.385
 H4Q  CAF  CAJ  aromatic  1.396  0.020  1.396
 H4Q  CAK  CAJ  single    1.511  0.020  1.511
 H4Q  CAK  CAH  single    1.534  0.020  1.534
 H4Q  CAD  CAI  aromatic  1.394  0.020  1.394
 H4Q  CAJ  CAG  aromatic  1.390  0.020  1.390
 H4Q  CAA  CAH  single    1.523  0.020  1.523
 H4Q  CAI  OAC  single    1.351  0.020  1.351
 H4Q  CAI  CAE  aromatic  1.390  0.020  1.390
 H4Q  CAG  CAE  aromatic  1.390  0.020  1.390
 H4Q  CAA  H1   single    0.970  0.020  1.090
 H4Q  CAA  H2   single    0.970  0.020  1.090
 H4Q  CAA  H3   single    0.970  0.020  1.090
 H4Q  CAH  H4   single    0.970  0.020  1.090
 H4Q  CAH  H5   single    0.970  0.020  1.090
 H4Q  CAK  H6   single    0.970  0.020  1.090
 H4Q  CAB  H7   single    0.970  0.020  1.090
 H4Q  CAB  H8   single    0.970  0.020  1.090
 H4Q  CAB  H9   single    0.970  0.020  1.090
 H4Q  CAF  H10  single    0.930  0.020  1.080
 H4Q  CAD  H11  single    0.930  0.020  1.080
 H4Q  OAC  H12  single    0.850  0.020  0.980
 H4Q  CAE  H13  single    0.930  0.020  1.080
 H4Q  CAG  H14  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
 H4Q  H3   CAA  H2   107.67  3.000
 H4Q  H3   CAA  H1   107.53  3.000
 H4Q  H2   CAA  H1   107.32  3.000
 H4Q  H3   CAA  CAH  111.09  3.000
 H4Q  H2   CAA  CAH  112.19  3.000
 H4Q  H1   CAA  CAH  110.83  3.000
 H4Q  H5   CAH  H4   106.08  3.000
 H4Q  H5   CAH  CAK  108.52  3.000
 H4Q  H4   CAH  CAK  109.46  3.000
 H4Q  H5   CAH  CAA  109.00  3.000
 H4Q  H4   CAH  CAA  109.51  3.000
 H4Q  CAK  CAH  CAA  113.98  3.000
 H4Q  H6   CAK  CAJ  107.25  3.000
 H4Q  H6   CAK  CAB  107.50  3.000
 H4Q  CAJ  CAK  CAB  111.12  3.000
 H4Q  H6   CAK  CAH  107.36  3.000
 H4Q  CAJ  CAK  CAH  111.05  3.000
 H4Q  CAB  CAK  CAH  112.29  3.000
 H4Q  H9   CAB  H8   107.55  3.000
 H4Q  H9   CAB  H7   107.74  3.000
 H4Q  H8   CAB  H7   107.53  3.000
 H4Q  H9   CAB  CAK  111.40  3.000
 H4Q  H8   CAB  CAK  111.46  3.000
 H4Q  H7   CAB  CAK  110.96  3.000
 H4Q  CAG  CAJ  CAF  117.28  3.000
 H4Q  CAG  CAJ  CAK  121.28  3.000
 H4Q  CAF  CAJ  CAK  121.44  3.000
 H4Q  H10  CAF  CAD  118.32  3.000
 H4Q  H10  CAF  CAJ  119.90  3.000
 H4Q  CAD  CAF  CAJ  121.78  3.000
 H4Q  H11  CAD  CAI  119.73  3.000
 H4Q  H11  CAD  CAF  120.27  3.000
 H4Q  CAI  CAD  CAF  120.00  3.000
 H4Q  CAE  CAI  OAC  122.96  3.000
 H4Q  CAE  CAI  CAD  119.17  3.000
 H4Q  OAC  CAI  CAD  117.87  3.000
 H4Q  H12  OAC  CAI  110.34  3.000
 H4Q  H13  CAE  CAG  119.73  3.000
 H4Q  H13  CAE  CAI  120.34  3.000
 H4Q  CAG  CAE  CAI  119.93  3.000
 H4Q  H14  CAG  CAE  118.61  3.000
 H4Q  H14  CAG  CAJ  119.55  3.000
 H4Q  CAE  CAG  CAJ  121.84  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
 H4Q  CONST_01  CAI  CAD  CAF  CAJ    0.00   0.0  0
 H4Q  CONST_02  CAI  CAE  CAG  CAJ    0.00   0.0  0
 H4Q  CONST_03  CAE  CAI  CAD  CAF    0.00   0.0  0
 H4Q  CONST_04  CAE  CAG  CAJ  CAF    0.00   0.0  0
 H4Q  CONST_05  CAG  CAJ  CAF  CAD    0.00   0.0  0
 H4Q  CONST_06  CAG  CAE  CAI  CAD    0.00   0.0  0
 H4Q  CONST_07  CAD  CAF  CAJ  CAK  180.00   0.0  0
 H4Q  CONST_08  CAE  CAG  CAJ  CAK  180.00   0.0  0
 H4Q  CONST_09  OAC  CAI  CAD  CAF  180.00   0.0  0
 H4Q  CONST_10  CAG  CAE  CAI  OAC  180.00   0.0  0
 H4Q  CONST_11  H11  CAD  CAF  CAJ  180.00   0.0  0
 H4Q  CONST_12  H13  CAE  CAG  CAJ  180.00   0.0  0
 H4Q  CONST_13  H14  CAG  CAJ  CAF  180.00   0.0  0
 H4Q  CONST_14  H10  CAF  CAD  CAI  180.00   0.0  0
 H4Q  Var_01    H1   CAA  CAH  CAK  175.68  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
 H4Q  chir_01  CAK  CAB  CAJ  CAH  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
 H4Q  plan-1  CAK  0.020
 H4Q  plan-1  CAJ  0.020
 H4Q  plan-1  CAF  0.020
 H4Q  plan-1  CAD  0.020
 H4Q  plan-1  CAI  0.020
 H4Q  plan-1  OAC  0.020
 H4Q  plan-1  CAE  0.020
 H4Q  plan-1  CAG  0.020
 H4Q  plan-1  H10  0.020
 H4Q  plan-1  H11  0.020
 H4Q  plan-1  H13  0.020
 H4Q  plan-1  H14  0.020

