# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Mon Aug  1 07:42:08 2022
#   Inital geometry file: a 69 line input string
#   Ligand name: 3-(3-oxidanyl-3-oxidanylidene-prop-1-en-2-yl)oxybenzoic acid
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: OC(=O)C(=C)Oc1cccc(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
 RDH  RDH  "3-[(1-Carboxyvinyl)oxy]benzoic acid"  ligand  21  15  .  2022-08-10  2022-09-22
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as OK
;

data_comp_RDH
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
 RDH  C01  C  C2     0  -0.599  -1.3332  -0.1755  76.5125
 RDH  C02  C  C      0   0.185  -0.0507   0.1487  76.6374
 RDH  C04  C  CR6    0   0.406   1.8157  -1.0564  77.3986
 RDH  C05  C  CR16   0  -0.356   1.5491  -0.8438  78.7467
 RDH  C06  C  CR16   0  -0.236   2.5240  -1.1622  79.6836
 RDH  C07  C  CR16   0  -0.314   3.7438  -1.6920  79.2919
 RDH  C08  C  CR6    0  -0.091   4.0104  -1.9121  77.9409
 RDH  C09  C  C      0   0.397   5.3539  -2.4849  77.4886
 RDH  C12  C  CR16   0  -0.399   3.0371  -1.5883  77.0030
 RDH  C13  C  C      0   0.367   0.4552   1.5763  76.8788
 RDH  O03  O  O2     0  -0.496   0.8989  -0.8197  76.4225
 RDH  O10  O  OC    -1  -0.588   6.1654  -2.7728  78.3886
 RDH  O11  O  O      0  -0.586   5.5174  -2.6138  76.2603
 RDH  O14  O  O      0  -0.583  -0.3997   2.3936  77.2603
 RDH  O15  O  OC    -1  -0.580   1.6591   1.7715  76.6451
 RDH  H1   H  H      0   0.244  -2.0961   0.5829  76.5981
 RDH  H2   H  H      0   0.241  -1.6519  -1.1882  76.3019
 RDH  H3   H  HCR6   0   0.264   0.5968  -0.4413  79.0695
 RDH  H4   H  HCR6   0   0.246   2.3192  -0.9941  80.7338
 RDH  H5   H  HCR6   0   0.234   4.4918  -1.9377  80.0331
 RDH  H6   H  HCR6   0   0.242   3.2304  -1.7486  75.9498

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
 RDH  O11  C09  deloc     1.246  0.020  1.246
 RDH  C01  C02  double    1.329  0.020  1.329
 RDH  O03  C02  single    1.373  0.020  1.373
 RDH  O03  C04  single    1.360  0.020  1.360
 RDH  C02  C13  single    1.534  0.020  1.534
 RDH  O14  C13  deloc     1.243  0.020  1.243
 RDH  C13  O15  deloc     1.242  0.020  1.242
 RDH  C12  C04  aromatic  1.390  0.020  1.390
 RDH  C12  C08  aromatic  1.390  0.020  1.390
 RDH  C09  C08  single    1.529  0.020  1.529
 RDH  C09  O10  deloc     1.246  0.020  1.246
 RDH  C04  C05  aromatic  1.390  0.020  1.390
 RDH  C08  C07  aromatic  1.394  0.020  1.394
 RDH  C05  C06  aromatic  1.389  0.020  1.389
 RDH  C07  C06  aromatic  1.386  0.020  1.386
 RDH  C01  H1   single    0.930  0.020  1.080
 RDH  C01  H2   single    0.930  0.020  1.080
 RDH  C05  H3   single    0.930  0.020  1.080
 RDH  C06  H4   single    0.930  0.020  1.080
 RDH  C07  H5   single    0.930  0.020  1.080
 RDH  C12  H6   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
 RDH  H2   C01  H1   117.70  3.000
 RDH  H2   C01  C02  122.06  3.000
 RDH  H1   C01  C02  120.23  3.000
 RDH  O03  C02  C13  116.94  3.000
 RDH  C13  C02  C01  124.08  3.000
 RDH  O03  C02  C01  118.73  3.000
 RDH  O03  C04  C12  117.05  3.000
 RDH  C12  C04  C05  120.20  3.000
 RDH  O03  C04  C05  122.69  3.000
 RDH  H3   C05  C06  120.08  3.000
 RDH  H3   C05  C04  120.95  3.000
 RDH  C06  C05  C04  118.97  3.000
 RDH  H4   C06  C07  119.98  3.000
 RDH  H4   C06  C05  119.06  3.000
 RDH  C07  C06  C05  120.96  3.000
 RDH  H5   C07  C08  119.73  3.000
 RDH  H5   C07  C06  120.12  3.000
 RDH  C08  C07  C06  120.15  3.000
 RDH  C12  C08  C09  120.20  3.000
 RDH  C09  C08  C07  120.91  3.000
 RDH  C12  C08  C07  118.89  3.000
 RDH  O11  C09  O10  127.08  3.000
 RDH  O10  C09  C08  116.44  3.000
 RDH  O11  C09  C08  116.47  3.000
 RDH  H6   C12  C08  119.79  3.000
 RDH  H6   C12  C04  119.38  3.000
 RDH  C08  C12  C04  120.83  3.000
 RDH  O15  C13  O14  128.42  3.000
 RDH  O15  C13  C02  115.87  3.000
 RDH  O14  C13  C02  115.69  3.000
 RDH  C04  O03  C02  118.46  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
 RDH  CONST_01  C07  C08  C12  C04     0.00   0.0  0
 RDH  CONST_02  C07  C06  C05  C04     0.00   0.0  0
 RDH  CONST_03  C08  C12  C04  C05     0.00   0.0  0
 RDH  CONST_04  C08  C07  C06  C05     0.00   0.0  0
 RDH  CONST_05  C12  C04  C05  C06     0.00   0.0  0
 RDH  CONST_06  C12  C08  C07  C06     0.00   0.0  0
 RDH  CONST_07  C09  C08  C12  C04   180.00   0.0  0
 RDH  CONST_08  O03  C04  C05  C06   180.00   0.0  0
 RDH  CONST_09  C09  C08  C07  C06   180.00   0.0  0
 RDH  CONST_10  O03  C04  C12  C08   180.00   0.0  0
 RDH  CONST_11  H4   C06  C05  C04   180.00   0.0  0
 RDH  CONST_12  H6   C12  C04  C05   180.00   0.0  0
 RDH  CONST_13  H5   C07  C06  C05   180.00   0.0  0
 RDH  CONST_14  H6   C12  C08  C07   180.00   0.0  0
 RDH  CONST_15  H3   C05  C06  C07   180.00   0.0  0
 RDH  CONST_16  H4   C06  C07  C08   180.00   0.0  0
 RDH  CONST_17  H3   C05  C04  C12   180.00   0.0  0
 RDH  CONST_18  H5   C07  C08  C12   180.00   0.0  0
 RDH  Var_01    C12  C04  O03  C02  -154.30  30.0  2
 RDH  Var_02    C05  C04  O03  C02    28.63  30.0  2
 RDH  Var_03    O11  C09  C08  C07  -178.11  30.0  2
 RDH  Var_04    O10  C09  C08  C07     1.95  30.0  2
 RDH  Var_05    O11  C09  C08  C12     1.20  30.0  2
 RDH  Var_06    O10  C09  C08  C12  -178.74  30.0  2
 RDH  Var_07    C04  O03  C02  C01  -125.40  30.0  3
 RDH  Var_08    C13  C02  O03  C04    60.22  30.0  3
 RDH  Var_09    O14  C13  C02  C01    15.96  30.0  2
 RDH  Var_10    O15  C13  C02  C01  -162.79  30.0  2
 RDH  Var_11    O14  C13  C02  O03  -169.99  30.0  2
 RDH  Var_12    O15  C13  C02  O03    11.26  30.0  2
 RDH  Var_13    H1   C01  C02  C13    -1.17   0.0  2
 RDH  Var_14    H2   C01  C02  C13   177.42   0.0  2
 RDH  Var_15    H1   C01  C02  O03  -175.11   0.0  2
 RDH  Var_16    H2   C01  C02  O03     3.48   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
 RDH  plan-1  C04  0.020
 RDH  plan-1  C05  0.020
 RDH  plan-1  C06  0.020
 RDH  plan-1  C07  0.020
 RDH  plan-1  C08  0.020
 RDH  plan-1  C09  0.020
 RDH  plan-1  C12  0.020
 RDH  plan-1  O03  0.020
 RDH  plan-1  H3   0.020
 RDH  plan-1  H4   0.020
 RDH  plan-1  H5   0.020
 RDH  plan-1  H6   0.020
 RDH  plan-2  C08  0.020
 RDH  plan-2  C09  0.020
 RDH  plan-2  O10  0.020
 RDH  plan-2  O11  0.020
 RDH  plan-3  C02  0.020
 RDH  plan-3  C13  0.020
 RDH  plan-3  O14  0.020
 RDH  plan-3  O15  0.020
 RDH  plan-4  C01  0.020
 RDH  plan-4  C02  0.020
 RDH  plan-4  C13  0.020
 RDH  plan-4  O03  0.020
 RDH  plan-4  H1   0.020
 RDH  plan-4  H2   0.020

