# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Tue May 26 09:06:06 2020
#   Inital geometry file: a 71 line input string
#   Ligand name: 3-[(1-carboxyethenyl)oxy]-2-hydroxybenzoic acid
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: OC(=O)C(=C)Oc1cccc(C(O)=O)c1O
#
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
 RVE  RVE  '3-[(1-carboxyethenyl)oxy]-2-hydroxybenzoic acid'  ligand  24  16  .  2021-08-23  2021-08-23  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_RVE
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
 RVE  C8    C  C2    0  -0.544   3.5205  -0.8568   1.5216
 RVE  OA'   O  OH1   0  -0.585   4.2099   0.4833  -0.8000
 RVE  OB    O  O     0  -0.483  -3.4631  -1.3270  -0.6516
 RVE  OB'   O  O     0  -0.422   2.2090   0.0190  -1.6879
 RVE  OA    O  OH1   0  -0.580  -4.2172   0.7437  -0.3458
 RVE  O2    O  OH1   0  -0.610  -0.9709  -1.8511  -0.1714
 RVE  C5    C  CR16  0  -0.263  -0.5401   2.0978   0.9439
 RVE  C4    C  CR16  0  -0.326   0.5323   1.2061   0.9969
 RVE  C6    C  CR16  0  -0.281  -1.7740   1.6645   0.5189
 RVE  O3    O  O2    0  -0.480   1.3541  -1.0429   0.6570
 RVE  C'    C  C     0   0.505   2.9836  -0.0074  -0.7665
 RVE  C     C  C     0   0.599  -3.2677  -0.1678  -0.3215
 RVE  C7    C  C     0   0.221   2.6460  -0.6210   0.5519
 RVE  C3    C  CR6   0   0.312   0.3653  -0.1052   0.6102
 RVE  C2    C  CR6   0   0.290  -0.8862  -0.5707   0.1755
 RVE  C1    C  CR6   0  -0.224  -1.9625   0.3288   0.1361
 RVE  H8    H  H     0   0.285   4.5646  -0.6069   1.4152
 RVE  H8A   H  H     0   0.285   3.2105  -1.3327   2.4420
 RVE  HOA'  H  HOH1  0   0.492   4.4034   0.8366  -1.6814
 RVE  HOA   H  HOH1  0   0.494  -5.0482   0.3581  -0.6633
 RVE  HO2   H  HOH1  0   0.482  -1.8989  -2.0306  -0.4332
 RVE  HAG   H  HCR6  0   0.269  -0.3946   3.1257   1.2444
 RVE  HAH   H  HCR6  0   0.291   1.4959   1.5521   1.3510
 RVE  HAI   H  HCR6  0   0.273  -2.6008   2.3591   0.4846

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
 RVE  C8   C7    double    1.327  0.020  1.327
 RVE  OA'  C'    single    1.321  0.020  1.321
 RVE  OB   C     double    1.221  0.020  1.221
 RVE  OB'  C'    double    1.204  0.020  1.204
 RVE  OA   C     single    1.316  0.020  1.316
 RVE  O2   C2    single    1.329  0.020  1.329
 RVE  C5   C4    aromatic  1.396  0.020  1.396
 RVE  C5   C6    aromatic  1.375  0.020  1.375
 RVE  C4   C3    aromatic  1.377  0.020  1.377
 RVE  C6   C1    aromatic  1.402  0.020  1.402
 RVE  O3   C7    single    1.363  0.020  1.363
 RVE  O3   C3    single    1.363  0.020  1.363
 RVE  C'   C7    single    1.493  0.020  1.493
 RVE  C    C1    single    1.470  0.020  1.470
 RVE  C3   C2    aromatic  1.404  0.020  1.404
 RVE  C2   C1    aromatic  1.403  0.020  1.403
 RVE  C8   H8    single    0.930  0.020  1.080
 RVE  C8   H8A   single    0.930  0.020  1.080
 RVE  OA'  HOA'  single    0.850  0.020  0.980
 RVE  OA   HOA   single    0.850  0.020  0.980
 RVE  O2   HO2   single    0.850  0.020  0.980
 RVE  C5   HAG   single    0.930  0.020  1.080
 RVE  C4   HAH   single    0.930  0.020  1.080
 RVE  C6   HAI   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
 RVE  H8A   C8   H8   117.60  3.000
 RVE  H8A   C8   C7   120.74  3.000
 RVE  H8    C8   C7   121.64  3.000
 RVE  HOA'  OA'  C'   110.11  3.000
 RVE  HOA   OA   C    110.42  3.000
 RVE  HO2   O2   C2   107.83  3.000
 RVE  HAG   C5   C6   120.43  3.000
 RVE  HAG   C5   C4   119.58  3.000
 RVE  C6    C5   C4   119.99  3.000
 RVE  HAH   C4   C3   120.25  3.000
 RVE  HAH   C4   C5   119.46  3.000
 RVE  C3    C4   C5   120.29  3.000
 RVE  HAI   C6   C1   120.06  3.000
 RVE  HAI   C6   C5   119.60  3.000
 RVE  C1    C6   C5   120.34  3.000
 RVE  C3    O3   C7   118.15  3.000
 RVE  C7    C'   OB'  122.64  3.000
 RVE  C7    C'   OA'  112.64  3.000
 RVE  OB'   C'   OA'  124.72  3.000
 RVE  C1    C    OA   114.35  3.000
 RVE  C1    C    OB   123.18  3.000
 RVE  OA    C    OB   122.47  3.000
 RVE  C'    C7   O3   114.18  3.000
 RVE  C'    C7   C8   124.71  3.000
 RVE  O3    C7   C8   120.88  3.000
 RVE  C2    C3   O3   115.40  3.000
 RVE  C2    C3   C4   120.70  3.000
 RVE  O3    C3   C4   123.86  3.000
 RVE  C1    C2   C3   118.67  3.000
 RVE  C1    C2   O2   124.14  3.000
 RVE  C3    C2   O2   117.19  3.000
 RVE  C2    C1   C    118.25  3.000
 RVE  C2    C1   C6   119.99  3.000
 RVE  C     C1   C6   121.76  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
 RVE  CONST_01  C2    C3   C4  C5      0.00   0.0  0
 RVE  CONST_02  C2    C1   C6  C5      0.00   0.0  0
 RVE  CONST_03  C1    C6   C5  C4      0.00   0.0  0
 RVE  CONST_04  C1    C2   C3  C4      0.00   0.0  0
 RVE  CONST_05  C3    C4   C5  C6      0.00   0.0  0
 RVE  CONST_06  C3    C2   C1  C6      0.00   0.0  0
 RVE  CONST_07  C4    C3   C2  O2    180.00   0.0  0
 RVE  CONST_08  C6    C1   C2  O2    180.00   0.0  0
 RVE  CONST_09  O3    C3   C4  C5    180.00   0.0  0
 RVE  CONST_10  C     C1   C6  C5    180.00   0.0  0
 RVE  CONST_11  C1    C2   C3  O3    180.00   0.0  0
 RVE  CONST_12  C3    C2   C1  C     180.00   0.0  0
 RVE  CONST_13  HAI   C6   C5  C4    180.00   0.0  0
 RVE  CONST_14  HAH   C4   C5  C6    180.00   0.0  0
 RVE  CONST_15  HAG   C5   C4  C3    180.00   0.0  0
 RVE  CONST_16  HOA   OA   C   C1    180.00   0.0  0
 RVE  CONST_17  HOA'  OA'  C'  OB'     0.00   0.0  0
 RVE  Var_01    C6    C1   C   OB   -179.46  30.0  2
 RVE  Var_02    C2    C3   O3  C7    154.86  30.0  2
 RVE  Var_03    OA'   C'   C7  C8    -10.36  30.0  2
 RVE  Var_04    H8    C8   C7  O3    174.49   0.0  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
 RVE  plan-1  O2    0.020
 RVE  plan-1  C5    0.020
 RVE  plan-1  C4    0.020
 RVE  plan-1  C6    0.020
 RVE  plan-1  O3    0.020
 RVE  plan-1  C     0.020
 RVE  plan-1  C3    0.020
 RVE  plan-1  C2    0.020
 RVE  plan-1  C1    0.020
 RVE  plan-1  HAG   0.020
 RVE  plan-1  HAH   0.020
 RVE  plan-1  HAI   0.020
 RVE  plan-2  OA'   0.020
 RVE  plan-2  OB'   0.020
 RVE  plan-2  C'    0.020
 RVE  plan-2  C7    0.020
 RVE  plan-2  HOA'  0.020
 RVE  plan-3  OB    0.020
 RVE  plan-3  OA    0.020
 RVE  plan-3  C     0.020
 RVE  plan-3  C1    0.020
 RVE  plan-3  HOA   0.020
 RVE  plan-4  C8    0.020
 RVE  plan-4  O3    0.020
 RVE  plan-4  C'    0.020
 RVE  plan-4  C7    0.020
 RVE  plan-4  H8    0.020
 RVE  plan-4  H8A   0.020

