# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Sat Mar 21 04:43:16 2020
#   Inital geometry file: a 51 line input string
#   Ligand name: ethoxybenzene
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CCOc1ccccc1
#
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
 16Q  16Q  'ethoxybenzene            '  ligand  19  9  .  2021-08-03  2022-09-22
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_16Q
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
 16Q  C9   C  CH3   0  -0.681   3.6287   0.1028   0.0237
 16Q  C8   C  CH2   0  -0.187   2.2577  -0.5309   0.0237
 16Q  O7   O  O2    0  -0.474   1.2917   0.5107  -0.0021
 16Q  C1   C  CR6   0   0.386  -0.0169   0.1926  -0.0091
 16Q  C2   C  CR16  0  -0.385  -0.5108  -1.1105   0.0065
 16Q  C6   C  CR16  0  -0.346  -0.9121   1.2655  -0.0345
 16Q  C5   C  CR16  0  -0.241  -2.2762   1.0334  -0.0444
 16Q  C4   C  CR16  0  -0.284  -2.7758  -0.2653  -0.0289
 16Q  C3   C  CR16  0  -0.240  -1.8854  -1.3265  -0.0034
 16Q  H1   H  HCH3  0   0.234   3.7906   0.7023  -0.8724
 16Q  H2   H  HCH3  0   0.234   3.7740   0.7377   0.8979
 16Q  H3   H  HCH3  0   0.237   4.3882  -0.6779   0.0471
 16Q  H4   H  HCH2  0   0.223   2.1384  -1.1821  -0.8490
 16Q  H5   H  HCH2  0   0.223   2.1249  -1.1513   0.9167
 16Q  H6   H  HCR6  0   0.277   0.1518  -1.9646   0.0255
 16Q  H7   H  HCR6  0   0.259  -0.5272   2.2780  -0.0472
 16Q  H8   H  HCR6  0   0.256  -2.9562   1.8754  -0.0645
 16Q  H9   H  HCR6  0   0.251  -3.8429  -0.4425  -0.0362
 16Q  H10  H  HCR6  0   0.257  -2.2543  -2.3444   0.0089

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
 16Q  C3  C2   aromatic  1.391  0.020  1.391
 16Q  C3  C4   aromatic  1.386  0.020  1.386
 16Q  C2  C1   aromatic  1.394  0.020  1.394
 16Q  C4  C5   aromatic  1.392  0.020  1.392
 16Q  C1  O7   single    1.347  0.020  1.347
 16Q  C1  C6   aromatic  1.398  0.020  1.398
 16Q  O7  C8   single    1.421  0.020  1.421
 16Q  C5  C6   aromatic  1.384  0.020  1.384
 16Q  C8  C9   single    1.510  0.020  1.510
 16Q  C9  H1   single    0.970  0.020  1.090
 16Q  C9  H2   single    0.970  0.020  1.090
 16Q  C9  H3   single    0.970  0.020  1.090
 16Q  C8  H4   single    0.970  0.020  1.090
 16Q  C8  H5   single    0.970  0.020  1.090
 16Q  C2  H6   single    0.930  0.020  1.080
 16Q  C6  H7   single    0.930  0.020  1.080
 16Q  C5  H8   single    0.930  0.020  1.080
 16Q  C4  H9   single    0.930  0.020  1.080
 16Q  C3  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
 16Q  H3   C9  H2  107.89  3.000
 16Q  H3   C9  H1  107.96  3.000
 16Q  H2   C9  H1  108.61  3.000
 16Q  H3   C9  C8  109.40  3.000
 16Q  H2   C9  C8  111.42  3.000
 16Q  H1   C9  C8  111.44  3.000
 16Q  H5   C8  H4  107.43  3.000
 16Q  H5   C8  O7  110.34  3.000
 16Q  H4   C8  O7  110.32  3.000
 16Q  H5   C8  C9  110.35  3.000
 16Q  H4   C8  C9  110.38  3.000
 16Q  O7   C8  C9  108.03  3.000
 16Q  C1   O7  C8  119.18  3.000
 16Q  C6   C1  C2  119.41  3.000
 16Q  C6   C1  O7  116.18  3.000
 16Q  C2   C1  O7  124.42  3.000
 16Q  H6   C2  C3  118.87  3.000
 16Q  H6   C2  C1  121.44  3.000
 16Q  C3   C2  C1  119.68  3.000
 16Q  H7   C6  C5  120.47  3.000
 16Q  H7   C6  C1  119.35  3.000
 16Q  C5   C6  C1  120.18  3.000
 16Q  H8   C5  C4  120.04  3.000
 16Q  H8   C5  C6  119.27  3.000
 16Q  C4   C5  C6  120.69  3.000
 16Q  H9   C4  C3  120.57  3.000
 16Q  H9   C4  C5  120.46  3.000
 16Q  C3   C4  C5  118.96  3.000
 16Q  H10  C3  C4  120.08  3.000
 16Q  H10  C3  C2  118.85  3.000
 16Q  C4   C3  C2  121.07  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
 16Q  CONST_01  C4   C3  C2  C1    0.00   0.0  0
 16Q  CONST_02  C4   C5  C6  C1    0.00   0.0  0
 16Q  CONST_03  C5   C4  C3  C2    0.00   0.0  0
 16Q  CONST_04  C5   C6  C1  C2    0.00   0.0  0
 16Q  CONST_05  C3   C2  C1  C6    0.00   0.0  0
 16Q  CONST_06  C3   C4  C5  C6    0.00   0.0  0
 16Q  CONST_07  C3   C2  C1  O7  180.00   0.0  0
 16Q  CONST_08  C5   C6  C1  O7  180.00   0.0  0
 16Q  CONST_09  H10  C3  C2  C1  180.00   0.0  0
 16Q  CONST_10  H8   C5  C6  C1  180.00   0.0  0
 16Q  CONST_11  H9   C4  C3  C2  180.00   0.0  0
 16Q  CONST_12  H7   C6  C1  C2  180.00   0.0  0
 16Q  CONST_13  H6   C2  C1  C6  180.00   0.0  0
 16Q  Var_01    C2   C1  O7  C8   -0.04  30.0  2
 16Q  Var_02    H4   C8  O7  C1   59.16  30.0  3
 16Q  Var_03    H1   C9  C8  O7  -60.91  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
 16Q  plan-1  O7   0.020
 16Q  plan-1  C1   0.020
 16Q  plan-1  C2   0.020
 16Q  plan-1  C6   0.020
 16Q  plan-1  C5   0.020
 16Q  plan-1  C4   0.020
 16Q  plan-1  C3   0.020
 16Q  plan-1  H6   0.020
 16Q  plan-1  H7   0.020
 16Q  plan-1  H8   0.020
 16Q  plan-1  H9   0.020
 16Q  plan-1  H10  0.020

