# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Tue Apr 14 07:28:09 2020
#   Inital geometry file: a 52 line input string
#   Ligand name: 1-(4-hydroxyphenyl)ethanone
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CC(=O)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
 AC6  AC6  1-(4-hydroxyphenyl)ethanone  ligand  18  10  .  2021-08-06  2021-08-06  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as GRAND
;

data_comp_AC6
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
 AC6  C1   C  CR6   0   0.366  -2.1234   0.1241   0.1253
 AC6  C2   C  CR16  0  -0.371  -1.4795  -1.1152   0.1091
 AC6  C3   C  CR16  0  -0.247  -0.1011  -1.1740   0.0689
 AC6  C4   C  CR6   0  -0.053   0.6727  -0.0113   0.0428
 AC6  C5   C  CR16  0  -0.272   0.0127   1.2200   0.0604
 AC6  C6   C  CR16  0  -0.322  -1.3660   1.2953   0.1024
 AC6  O1   O  OH1   0  -0.617  -3.4569   0.2437   0.1615
 AC6  O2   O  O     0  -0.409   2.6948  -1.2047  -0.0073
 AC6  C7   C  C     0   0.363   2.1491  -0.1178  -0.0046
 AC6  C8   C  CH3   0  -0.802   2.9532   1.1539  -0.0541
 AC6  H2   H  HCR6  0   0.279  -2.0599  -2.0307   0.1280
 AC6  H3   H  HCR6  0   0.267   0.3821  -2.1421   0.0557
 AC6  H5   H  HCR6  0   0.265   0.5760   2.1439   0.0406
 AC6  H6   H  HCR6  0   0.272  -1.8623   2.2572   0.1158
 AC6  HO1  H  HOH1  0   0.480  -3.8779  -0.6240   0.1663
 AC6  H81  H  HCH3  0   0.268   4.0168   0.9285  -0.0816
 AC6  H82  H  HCH3  0   0.266   2.6966   1.7418  -0.9371
 AC6  H83  H  HCH3  0   0.266   2.7504   1.7823   0.8146

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
 AC6  C1  C2   aromatic  1.397  0.020  1.397
 AC6  C1  C6   aromatic  1.395  0.020  1.395
 AC6  C1  O1   single    1.339  0.020  1.339
 AC6  C2  C3   aromatic  1.380  0.020  1.380
 AC6  C2  H2   single    0.930  0.020  1.080
 AC6  C3  C4   aromatic  1.397  0.020  1.397
 AC6  C3  H3   single    0.930  0.020  1.080
 AC6  C4  C5   aromatic  1.397  0.020  1.397
 AC6  C4  C7   single    1.481  0.020  1.481
 AC6  C5  C6   aromatic  1.381  0.020  1.381
 AC6  C5  H5   single    0.930  0.020  1.080
 AC6  C6  H6   single    0.930  0.020  1.080
 AC6  O1  HO1  single    0.850  0.020  0.980
 AC6  O2  C7   double    1.216  0.020  1.216
 AC6  C7  C8   single    1.505  0.020  1.505
 AC6  C8  H81  single    0.970  0.020  1.090
 AC6  C8  H82  single    0.970  0.020  1.090
 AC6  C8  H83  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
 AC6  O1   C1  C6   117.78  3.000
 AC6  O1   C1  C2   122.58  3.000
 AC6  C6   C1  C2   119.63  3.000
 AC6  H2   C2  C3   119.94  3.000
 AC6  H2   C2  C1   120.15  3.000
 AC6  C3   C2  C1   119.90  3.000
 AC6  H3   C3  C4   119.80  3.000
 AC6  H3   C3  C2   118.98  3.000
 AC6  C4   C3  C2   121.22  3.000
 AC6  C7   C4  C5   122.32  3.000
 AC6  C7   C4  C3   119.54  3.000
 AC6  C5   C4  C3   118.14  3.000
 AC6  H5   C5  C6   118.26  3.000
 AC6  H5   C5  C4   120.41  3.000
 AC6  C6   C5  C4   121.33  3.000
 AC6  H6   C6  C5   120.43  3.000
 AC6  H6   C6  C1   119.79  3.000
 AC6  C5   C6  C1   119.78  3.000
 AC6  HO1  O1  C1   110.76  3.000
 AC6  C8   C7  O2   121.01  3.000
 AC6  C8   C7  C4   118.22  3.000
 AC6  O2   C7  C4   120.78  3.000
 AC6  H83  C8  H82  106.87  3.000
 AC6  H83  C8  H81  108.74  3.000
 AC6  H82  C8  H81  108.73  3.000
 AC6  H83  C8  C7   111.16  3.000
 AC6  H82  C8  C7   110.86  3.000
 AC6  H81  C8  C7   110.37  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
 AC6  CONST_01  C4   C3  C2  C1    0.00   0.0  0
 AC6  CONST_02  C4   C5  C6  C1    0.00   0.0  0
 AC6  CONST_03  C5   C6  C1  C2    0.00   0.0  0
 AC6  CONST_04  C5   C4  C3  C2    0.00   0.0  0
 AC6  CONST_05  C6   C1  C2  C3    0.00   0.0  0
 AC6  CONST_06  C6   C5  C4  C3    0.00   0.0  0
 AC6  CONST_07  C7   C4  C3  C2  180.00   0.0  0
 AC6  CONST_08  O1   C1  C2  C3  180.00   0.0  0
 AC6  CONST_09  O1   C1  C6  C5  180.00   0.0  0
 AC6  CONST_10  C7   C4  C5  C6  180.00   0.0  0
 AC6  CONST_11  H3   C3  C2  C1  180.00   0.0  0
 AC6  CONST_12  H5   C5  C6  C1  180.00   0.0  0
 AC6  CONST_13  H6   C6  C1  C2  180.00   0.0  0
 AC6  CONST_14  H2   C2  C3  C4  180.00   0.0  0
 AC6  Var_01    O2   C7  C4  C3   -0.76  30.0  2
 AC6  Var_02    H81  C8  C7  C4  179.77  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
 AC6  plan-1  C1  0.020
 AC6  plan-1  C2  0.020
 AC6  plan-1  C3  0.020
 AC6  plan-1  C4  0.020
 AC6  plan-1  C5  0.020
 AC6  plan-1  C6  0.020
 AC6  plan-1  O1  0.020
 AC6  plan-1  C7  0.020
 AC6  plan-1  H2  0.020
 AC6  plan-1  H3  0.020
 AC6  plan-1  H5  0.020
 AC6  plan-1  H6  0.020
 AC6  plan-2  C4  0.020
 AC6  plan-2  O2  0.020
 AC6  plan-2  C7  0.020
 AC6  plan-2  C8  0.020

