# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Wed Apr 29 20:36:24 2020
#   Inital geometry file: a 54 line input string
#   Ligand name: 3-methyl-5-oxidanyl-benzoic acid
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: Cc1cc(O)cc(c1)C(O)=O
#
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
 AW5  AW5  '3-methyl-5-oxidanyl-benzoic acid'  ligand  19  11  .  2021-08-06  2022-11-17
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as GRAND
;

data_comp_AW5
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
 AW5  O1  O  O     0  -0.333  -2.7914   1.2667   0.1840
 AW5  O2  O  OH1   0  -0.663  -2.8370  -0.9559   0.0414
 AW5  C6  C  CR16  0  -0.196   0.0251   1.2508   0.0340
 AW5  C3  C  CR6   0   0.376   1.2701  -1.2270  -0.1550
 AW5  C1  C  CR6   0  -0.007   1.4130   1.1876  -0.0342
 AW5  C2  C  CR16  0  -0.319   2.0253  -0.0566  -0.1298
 AW5  C5  C  CR6   0  -0.154  -0.7325   0.0847   0.0092
 AW5  C4  C  CR16  0  -0.336  -0.1157  -1.1597  -0.0867
 AW5  C7  C  C     0   0.502  -2.2113   0.2116   0.0878
 AW5  C   C  CH3   0  -0.694   2.2332   2.4438  -0.0018
 AW5  H1  H  HOH1  0   0.483  -3.7945  -0.8186   0.0918
 AW5  H2  H  HCR6  0   0.252  -0.4648   2.2131   0.1099
 AW5  H3  H  HCR6  0   0.267   3.1076  -0.1163  -0.1814
 AW5  H4  H  HCR6  0   0.275  -0.6912  -2.0753  -0.1068
 AW5  H5  H  HOH1  0   0.479   2.7961  -2.3739  -0.2801
 AW5  H6  H  HCH3  0   0.205   2.0963   2.9777   0.9398
 AW5  H7  H  HCH3  0   0.281   3.2956   2.2329  -0.1133
 AW5  H8  H  HCH3  0   0.256   1.9405   3.1255  -0.8011
 AW5  O   O  OH1   0  -0.673   1.8359  -2.4478  -0.2422

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
 AW5  O   C3  single    1.348  0.020  1.348
 AW5  C3  C4  aromatic  1.389  0.020  1.389
 AW5  C3  C2  aromatic  1.393  0.020  1.393
 AW5  C4  C5  aromatic  1.392  0.020  1.392
 AW5  O1  C7  double    1.208  0.020  1.208
 AW5  C2  C1  aromatic  1.390  0.020  1.390
 AW5  C5  C7  single    1.486  0.020  1.486
 AW5  C5  C6  aromatic  1.391  0.020  1.391
 AW5  C7  O2  single    1.325  0.020  1.325
 AW5  C1  C6  aromatic  1.391  0.020  1.391
 AW5  C1  C   single    1.501  0.020  1.501
 AW5  O2  H1  single    0.850  0.020  0.980
 AW5  C6  H2  single    0.930  0.020  1.080
 AW5  C2  H3  single    0.930  0.020  1.080
 AW5  C4  H4  single    0.930  0.020  1.080
 AW5  O   H5  single    0.850  0.020  0.980
 AW5  C   H6  single    0.970  0.020  1.090
 AW5  C   H7  single    0.970  0.020  1.090
 AW5  C   H8  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
 AW5  H1  O2  C7  109.87  3.000
 AW5  H2  C6  C5  120.01  3.000
 AW5  H2  C6  C1  119.69  3.000
 AW5  C5  C6  C1  120.30  3.000
 AW5  O   C3  C4  117.75  3.000
 AW5  C4  C3  C2  119.95  3.000
 AW5  O   C3  C2  122.30  3.000
 AW5  C   C1  C2  120.67  3.000
 AW5  C   C1  C6  120.42  3.000
 AW5  C2  C1  C6  118.92  3.000
 AW5  H3  C2  C1  119.46  3.000
 AW5  H3  C2  C3  119.57  3.000
 AW5  C1  C2  C3  120.96  3.000
 AW5  C7  C5  C4  121.38  3.000
 AW5  C7  C5  C6  118.00  3.000
 AW5  C4  C5  C6  120.62  3.000
 AW5  H4  C4  C5  121.48  3.000
 AW5  H4  C4  C3  119.27  3.000
 AW5  C5  C4  C3  119.25  3.000
 AW5  C5  C7  O2  113.12  3.000
 AW5  O2  C7  O1  123.06  3.000
 AW5  C5  C7  O1  123.82  3.000
 AW5  H8  C   H7  107.94  3.000
 AW5  H8  C   H6  107.03  3.000
 AW5  H7  C   H6  107.79  3.000
 AW5  H8  C   C1  111.15  3.000
 AW5  H7  C   C1  111.65  3.000
 AW5  H6  C   C1  111.08  3.000
 AW5  H5  O   C3  110.56  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
 AW5  CONST_01  C3  C4  C5  C6    0.00   0.0  0
 AW5  CONST_02  C3  C2  C1  C6    0.00   0.0  0
 AW5  CONST_03  C4  C3  C2  C1    0.00   0.0  0
 AW5  CONST_04  C4  C5  C6  C1    0.00   0.0  0
 AW5  CONST_05  C5  C4  C3  C2    0.00   0.0  0
 AW5  CONST_06  C5  C6  C1  C2    0.00   0.0  0
 AW5  CONST_07  C7  C5  C4  C3  180.00   0.0  0
 AW5  CONST_08  C   C1  C2  C3  180.00   0.0  0
 AW5  CONST_09  O   C3  C2  C1  180.00   0.0  0
 AW5  CONST_10  C7  C5  C6  C1  180.00   0.0  0
 AW5  CONST_11  O   C3  C4  C5  180.00   0.0  0
 AW5  CONST_12  C   C1  C6  C5  180.00   0.0  0
 AW5  CONST_13  H4  C4  C5  C6  180.00   0.0  0
 AW5  CONST_14  H3  C2  C1  C6  180.00   0.0  0
 AW5  CONST_15  H2  C6  C1  C2  180.00   0.0  0
 AW5  CONST_16  H1  O2  C7  C5  180.00   0.0  0
 AW5  Var_01    C4  C5  C7  O1  179.31  30.0  2
 AW5  Var_02    H6  C   C1  C6   62.48  30.0  2

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
 AW5  plan-1  C6  0.020
 AW5  plan-1  C3  0.020
 AW5  plan-1  C1  0.020
 AW5  plan-1  C2  0.020
 AW5  plan-1  C5  0.020
 AW5  plan-1  C4  0.020
 AW5  plan-1  C7  0.020
 AW5  plan-1  C   0.020
 AW5  plan-1  H2  0.020
 AW5  plan-1  H3  0.020
 AW5  plan-1  H4  0.020
 AW5  plan-1  O   0.020
 AW5  plan-2  O1  0.020
 AW5  plan-2  O2  0.020
 AW5  plan-2  C5  0.020
 AW5  plan-2  C7  0.020
 AW5  plan-2  H1  0.020

