# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Tue Mar  8 14:07:04 2022
#   Inital geometry file: a 83 line input string
#   Ligand name: 4-(1-methyl-1-phenylethyl)phenol
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CC(C)(c1ccccc1)c2ccc(O)cc2
#
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
 1OH  1OH  4-(1-methyl-1-phenylethyl)phenol  ligand  32  16  .  2022-03-10  2022-03-10
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as GRAND
;

data_comp_1OH
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
 1OH  O2   O  OH1   0  -0.636  -4.5367  -1.2952   0.0233
 1OH  C13  C  CR6   0   0.334  -3.3218  -0.7074   0.0001
 1OH  C14  C  CR16  0  -0.371  -2.3273  -1.0651  -0.9085
 1OH  C15  C  CR16  0  -0.272  -1.1003  -0.4242  -0.8788
 1OH  C12  C  CR16  0  -0.321  -3.0594   0.2942   0.9263
 1OH  C11  C  CR16  0  -0.325  -1.8221   0.9253   0.9397
 1OH  C4   C  CR6   0   0.153  -0.8158   0.5846   0.0419
 1OH  C2   C  CT    0  -0.210   0.5394   1.2846  -0.0051
 1OH  C5   C  CH3   0  -0.659   0.5790   2.1459  -1.2750
 1OH  C3   C  CH3   0  -0.660   0.7571   2.2155   1.1950
 1OH  C1   C  CR6   0   0.174   1.6472   0.2332   0.0228
 1OH  C6   C  CR16  0  -0.339   2.6835   0.2023  -0.9045
 1OH  C7   C  CR16  0  -0.235   3.6943  -0.7513  -0.8212
 1OH  C8   C  CR16  0  -0.277   3.6885  -1.6919   0.1957
 1OH  C9   C  CR16  0  -0.243   2.6595  -1.6722   1.1313
 1OH  C10  C  CR16  0  -0.288   1.6541  -0.7232   1.0414
 1OH  H2   H  HOH1  0   0.472  -4.5941  -1.9738  -0.6581
 1OH  H14  H  HCR6  0   0.267  -2.5069  -1.8469  -1.6384
 1OH  H15  H  HCR6  0   0.248  -0.3437  -0.7281  -1.5931
 1OH  H12  H  HCR6  0   0.258  -3.8221   0.5818   1.6398
 1OH  H11  H  HCR6  0   0.251  -1.6621   1.6988   1.6788
 1OH  H51  H  HCH3  0   0.245  -0.2518   2.8519  -1.2621
 1OH  H52  H  HCH3  0   0.232   1.5018   2.7259  -1.3373
 1OH  H53  H  HCH3  0   0.236   0.4915   1.5473  -2.1824
 1OH  H31  H  HCH3  0   0.236   0.6922   1.6855   2.1458
 1OH  H32  H  HCH3  0   0.245   1.7491   2.6651   1.1360
 1OH  H33  H  HCH3  0   0.234   0.0298   3.0292   1.2101
 1OH  H6   H  HCR6  0   0.251   2.7220   0.9226  -1.7104
 1OH  H7   H  HCR6  0   0.252   4.4866  -0.7539  -1.5589
 1OH  H8   H  HCR6  0   0.252   4.4740  -2.4333   0.2617
 1OH  H9   H  HCR6  0   0.252   2.6386  -2.4008   1.9317
 1OH  H10  H  HCR6  0   0.246   0.8567  -0.7316   1.7754

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
 1OH  C8   C9   aromatic  1.391  0.020  1.391
 1OH  C8   C7   aromatic  1.385  0.020  1.385
 1OH  C9   C10  aromatic  1.385  0.020  1.385
 1OH  C7   C6   aromatic  1.392  0.020  1.392
 1OH  C10  C1   aromatic  1.397  0.020  1.397
 1OH  C6   C1   aromatic  1.391  0.020  1.391
 1OH  C1   C2   single    1.528  0.020  1.528
 1OH  C11  C12  aromatic  1.389  0.020  1.389
 1OH  C11  C4   aromatic  1.391  0.020  1.391
 1OH  C2   C4   single    1.526  0.020  1.526
 1OH  C2   C3   single    1.534  0.020  1.534
 1OH  C2   C5   single    1.535  0.020  1.535
 1OH  C12  C13  aromatic  1.389  0.020  1.389
 1OH  C4   C15  aromatic  1.395  0.020  1.395
 1OH  C13  O2   single    1.350  0.020  1.350
 1OH  C13  C14  aromatic  1.394  0.020  1.394
 1OH  C15  C14  aromatic  1.385  0.020  1.385
 1OH  O2   H2   single    0.850  0.020  0.980
 1OH  C14  H14  single    0.930  0.020  1.080
 1OH  C15  H15  single    0.930  0.020  1.080
 1OH  C12  H12  single    0.930  0.020  1.080
 1OH  C11  H11  single    0.930  0.020  1.080
 1OH  C5   H51  single    0.970  0.020  1.090
 1OH  C5   H52  single    0.970  0.020  1.090
 1OH  C5   H53  single    0.970  0.020  1.090
 1OH  C3   H31  single    0.970  0.020  1.090
 1OH  C3   H32  single    0.970  0.020  1.090
 1OH  C3   H33  single    0.970  0.020  1.090
 1OH  C6   H6   single    0.930  0.020  1.080
 1OH  C7   H7   single    0.930  0.020  1.080
 1OH  C8   H8   single    0.930  0.020  1.080
 1OH  C9   H9   single    0.930  0.020  1.080
 1OH  C10  H10  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
 1OH  H2   O2   C13  110.37  3.000
 1OH  C12  C13  C14  119.01  3.000
 1OH  C14  C13  O2   122.80  3.000
 1OH  C12  C13  O2   118.20  3.000
 1OH  H14  C14  C15  119.66  3.000
 1OH  H14  C14  C13  120.37  3.000
 1OH  C15  C14  C13  119.97  3.000
 1OH  H15  C15  C4   119.70  3.000
 1OH  H15  C15  C14  118.33  3.000
 1OH  C4   C15  C14  121.97  3.000
 1OH  H12  C12  C11  120.01  3.000
 1OH  H12  C12  C13  119.84  3.000
 1OH  C11  C12  C13  120.15  3.000
 1OH  H11  C11  C4   120.61  3.000
 1OH  H11  C11  C12  117.59  3.000
 1OH  C4   C11  C12  121.80  3.000
 1OH  C2   C4   C11  123.37  3.000
 1OH  C2   C4   C15  119.50  3.000
 1OH  C11  C4   C15  117.11  3.000
 1OH  C1   C2   C3   107.48  3.000
 1OH  C3   C2   C5   107.64  3.000
 1OH  C1   C2   C5   112.50  3.000
 1OH  C5   C2   C4   107.81  3.000
 1OH  C3   C2   C4   112.34  3.000
 1OH  C1   C2   C4   109.13  3.000
 1OH  H53  C5   H52  108.18  3.000
 1OH  H53  C5   H51  107.70  3.000
 1OH  H52  C5   H51  107.50  3.000
 1OH  H53  C5   C2   112.23  3.000
 1OH  H52  C5   C2   111.54  3.000
 1OH  H51  C5   C2   109.50  3.000
 1OH  H33  C3   H32  107.43  3.000
 1OH  H33  C3   H31  108.10  3.000
 1OH  H32  C3   H31  107.55  3.000
 1OH  H33  C3   C2   111.63  3.000
 1OH  H32  C3   C2   109.68  3.000
 1OH  H31  C3   C2   112.25  3.000
 1OH  C10  C1   C6   117.85  3.000
 1OH  C6   C1   C2   122.92  3.000
 1OH  C10  C1   C2   119.21  3.000
 1OH  H6   C6   C7   118.35  3.000
 1OH  H6   C6   C1   120.57  3.000
 1OH  C7   C6   C1   121.08  3.000
 1OH  H7   C7   C8   120.11  3.000
 1OH  H7   C7   C6   119.49  3.000
 1OH  C8   C7   C6   120.39  3.000
 1OH  H8   C8   C9   120.38  3.000
 1OH  H8   C8   C7   120.46  3.000
 1OH  C9   C8   C7   119.17  3.000
 1OH  H9   C9   C10  119.67  3.000
 1OH  H9   C9   C8   120.14  3.000
 1OH  C10  C9   C8   120.19  3.000
 1OH  H10  C10  C9   118.99  3.000
 1OH  H10  C10  C1   119.69  3.000
 1OH  C9   C10  C1   121.32  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
 1OH  CONST_01  C4   C11  C12  C13    0.00   0.0  0
 1OH  CONST_02  C4   C15  C14  C13    0.00   0.0  0
 1OH  CONST_03  C11  C12  C13  C14    0.00   0.0  0
 1OH  CONST_04  C11  C4   C15  C14    0.00   0.0  0
 1OH  CONST_05  C12  C11  C4   C15    0.00   0.0  0
 1OH  CONST_06  C12  C13  C14  C15    0.00   0.0  0
 1OH  CONST_07  C8   C9   C10  C1     0.00   0.0  0
 1OH  CONST_08  C8   C7   C6   C1     0.00   0.0  0
 1OH  CONST_09  C9   C8   C7   C6     0.00   0.0  0
 1OH  CONST_10  C9   C10  C1   C6     0.00   0.0  0
 1OH  CONST_11  C10  C9   C8   C7     0.00   0.0  0
 1OH  CONST_12  C10  C1   C6   C7     0.00   0.0  0
 1OH  CONST_13  C11  C12  C13  O2   180.00   0.0  0
 1OH  CONST_14  C15  C14  C13  O2   180.00   0.0  0
 1OH  CONST_15  C2   C4   C15  C14  180.00   0.0  0
 1OH  CONST_16  C2   C4   C11  C12  180.00   0.0  0
 1OH  CONST_17  C9   C10  C1   C2   180.00   0.0  0
 1OH  CONST_18  C7   C6   C1   C2   180.00   0.0  0
 1OH  CONST_19  H11  C11  C12  C13  180.00   0.0  0
 1OH  CONST_20  H15  C15  C14  C13  180.00   0.0  0
 1OH  CONST_21  H12  C12  C13  C14  180.00   0.0  0
 1OH  CONST_22  H14  C14  C13  C12  180.00   0.0  0
 1OH  CONST_23  H9   C9   C10  C1   180.00   0.0  0
 1OH  CONST_24  H7   C7   C6   C1   180.00   0.0  0
 1OH  CONST_25  H8   C8   C7   C6   180.00   0.0  0
 1OH  CONST_26  H10  C10  C1   C6   180.00   0.0  0
 1OH  CONST_27  H6   C6   C7   C8   180.00   0.0  0
 1OH  Var_01    C1   C2   C4   C15  -52.63  30.0  3
 1OH  Var_02    C10  C1   C2   C4   -53.37  30.0  2
 1OH  Var_03    H31  C3   C2   C4    58.55  30.0  3
 1OH  Var_04    H51  C5   C2   C4    57.50  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
 1OH  plan-1  O2   0.020
 1OH  plan-1  C13  0.020
 1OH  plan-1  C14  0.020
 1OH  plan-1  C15  0.020
 1OH  plan-1  C12  0.020
 1OH  plan-1  C11  0.020
 1OH  plan-1  C4   0.020
 1OH  plan-1  C2   0.020
 1OH  plan-1  H14  0.020
 1OH  plan-1  H15  0.020
 1OH  plan-1  H12  0.020
 1OH  plan-1  H11  0.020
 1OH  plan-2  C2   0.020
 1OH  plan-2  C1   0.020
 1OH  plan-2  C6   0.020
 1OH  plan-2  C7   0.020
 1OH  plan-2  C8   0.020
 1OH  plan-2  C9   0.020
 1OH  plan-2  C10  0.020
 1OH  plan-2  H6   0.020
 1OH  plan-2  H7   0.020
 1OH  plan-2  H8   0.020
 1OH  plan-2  H9   0.020
 1OH  plan-2  H10  0.020

