# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Sat May  2 14:53:34 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  22  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 OK
;

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  -0.602   3.4919  -0.9960   1.4763
 RVE  OA'  O  OC    -1  -0.591   4.1422   0.5034  -0.8336
 RVE  OB   O  O      0  -0.631  -3.4440  -1.3807  -0.5699
 RVE  OB'  O  O      0  -0.583   2.1458  -0.0263  -1.6871
 RVE  OA   O  OC    -1  -0.554  -4.2937   0.6597  -0.3308
 RVE  O2   O  OH1    0  -0.652  -1.0846  -1.8560  -0.1217
 RVE  C5   C  C1     0  -0.278  -0.5233   2.1128   0.8492
 RVE  C4   C  C1     0  -0.346   0.5365   1.2078   0.9192
 RVE  C6   C  C1     0  -0.311  -1.7738   1.6781   0.4588
 RVE  O3   O  O2     0  -0.491   1.3148  -1.0656   0.6654
 RVE  C'   C  C      0   0.371   3.0023   0.0080  -0.7894
 RVE  C    C  C      0   0.488  -3.3578  -0.1431  -0.2876
 RVE  C7   C  C      0   0.184   2.6203  -0.6721   0.5271
 RVE  C3   C  C      0   0.315   0.3440  -0.1172   0.5804
 RVE  C2   C  C      0   0.260  -0.9258  -0.5703   0.1845
 RVE  C1   C  C      0  -0.278  -1.9920   0.3388   0.1299
 RVE  H8   H  H      0   0.247   4.5394  -0.7690   1.3514
 RVE  H8A  H  H      0   0.244   3.1922  -1.5114   2.3797
 RVE  HO2  H  HOH1   0   0.458  -2.0802  -1.9102  -0.3602
 RVE  HAG  H  H      0   0.244  -0.3564   3.1500   1.1082
 RVE  HAH  H  H      0   0.265   1.5126   1.5478   1.2441
 RVE  HAI  H  H      0   0.241  -2.6015   2.3726   0.4077

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    1.329  0.020  1.329
 RVE  OA'  C'   deloc     1.244  0.020  1.244
 RVE  OB   C    deloc     1.272  0.020  1.272
 RVE  OB'  C'   deloc     1.241  0.020  1.241
 RVE  OA   C    deloc     1.234  0.020  1.234
 RVE  O2   C2   single    1.331  0.020  1.331
 RVE  C5   C4   aromatic  1.395  0.020  1.395
 RVE  C5   C6   aromatic  1.380  0.020  1.380
 RVE  C4   C3   aromatic  1.381  0.020  1.381
 RVE  C6   C1   aromatic  1.396  0.020  1.396
 RVE  O3   C7   single    1.371  0.020  1.371
 RVE  O3   C3   single    1.360  0.020  1.360
 RVE  C'   C7   single    1.530  0.020  1.530
 RVE  C    C1   single    1.507  0.020  1.507
 RVE  C3   C2   aromatic  1.405  0.020  1.405
 RVE  C2   C1   aromatic  1.402  0.020  1.402
 RVE  C8   H8   single    0.930  0.020  1.080
 RVE  C8   H8A  single    0.930  0.020  1.080
 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   117.75  3.000
 RVE  H8A  C8  C7   122.05  3.000
 RVE  H8   C8  C7   120.18  3.000
 RVE  HO2  O2  C2   102.73  3.000
 RVE  HAG  C5  C6   120.63  3.000
 RVE  HAG  C5  C4   119.50  3.000
 RVE  C6   C5  C4   119.87  3.000
 RVE  HAH  C4  C3   120.01  3.000
 RVE  HAH  C4  C5   119.72  3.000
 RVE  C3   C4  C5   120.27  3.000
 RVE  HAI  C6  C1   119.02  3.000
 RVE  HAI  C6  C5   120.29  3.000
 RVE  C1   C6  C5   120.69  3.000
 RVE  C3   O3  C7   118.26  3.000
 RVE  C7   C'  OB'  115.95  3.000
 RVE  C7   C'  OA'  115.88  3.000
 RVE  OB'  C'  OA'  128.15  3.000
 RVE  C1   C   OA   119.27  3.000
 RVE  C1   C   OB   115.71  3.000
 RVE  OA   C   OB   125.02  3.000
 RVE  C'   C7  O3   116.88  3.000
 RVE  C'   C7  C8   124.00  3.000
 RVE  O3   C7  C8   118.87  3.000
 RVE  C2   C3  O3   115.96  3.000
 RVE  C2   C3  C4   120.29  3.000
 RVE  O3   C3  C4   123.67  3.000
 RVE  C1   C2  C3   119.27  3.000
 RVE  C1   C2  O2   121.78  3.000
 RVE  C3   C2  O2   118.95  3.000
 RVE  C2   C1  C    119.50  3.000
 RVE  C2   C1  C6   119.59  3.000
 RVE  C    C1  C6   120.91  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  Var_01    C6   C1  C   OB  179.75  30.0  2
 RVE  Var_02    C2   C3  O3  C7  155.00  30.0  2
 RVE  Var_03    OA'  C'  C7  C8  -14.32  30.0  2
 RVE  Var_04    H8   C8  C7  O3  174.94   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-3  OB   0.020
 RVE  plan-3  OA   0.020
 RVE  plan-3  C    0.020
 RVE  plan-3  C1   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

