# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Tue Apr 28 22:30:27 2020
#   Inital geometry file: a 81 line input string
#   Ligand name: 2-(4-methoxyphenyl)furan-3,4-dicarboxylic acid
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: COc1ccc(cc1)c2occ(C(O)=O)c2C(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
 93V  93V  '2-(4-methoxyphenyl)furan-3,4-dicarboxylic acid'  ligand  29  19  .  2022-07-24  2022-11-17
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as OK (reasonable std)
;

data_comp_93V
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
 93V  C6   C  C     0   0.405  -1.4109  -1.6310   0.4265
 93V  C8   C  CR6   0  -0.009   1.0685   0.3559  -0.1920
 93V  C3   C  CR5   0   0.422  -0.3674   0.5861  -0.1918
 93V  C2   C  CR5   0  -0.100  -2.6032   0.6174  -0.1793
 93V  C1   C  CR5   0  -0.148  -1.4504  -0.2096   0.0254
 93V  C4   C  CR15  0   0.038  -2.1263   1.8499  -0.4862
 93V  C11  C  CR16  0  -0.266   1.9493   1.3449   0.2398
 93V  C15  C  CR6   0   0.386   3.8377  -0.0871  -0.1775
 93V  C12  C  CR16  0  -0.285   1.6015  -0.8588  -0.6330
 93V  C16  C  CR16  0  -0.328   2.9618  -1.0812  -0.6235
 93V  C17  C  CR16  0  -0.372   3.3197   1.1344   0.2505
 93V  C19  C  CH3   0  -0.439   6.0775   0.5809   0.2277
 93V  O10  O  O     0  -0.432  -4.3466  -0.7309   0.6599
 93V  O13  O  OH1   0  -0.579  -2.1288  -2.3931  -0.3802
 93V  O14  O  OH1   0  -0.595  -4.8392   1.1699  -0.4151
 93V  O18  O  O2    0  -0.464   5.1432  -0.3911  -0.2034
 93V  O5   O  O     0  -0.398  -0.7906   1.8326  -0.5021
 93V  O9   O  O     0  -0.421  -0.7746  -2.0430   1.3631
 93V  H1   H  HCR5  0   0.311  -2.6065   2.7943  -0.6851
 93V  H2   H  HCR6  0   0.267   1.5740   2.2972   0.5914
 93V  H3   H  HCR6  0   0.260   0.9543  -1.6337  -1.0229
 93V  H4   H  HCR6  0   0.272   3.3596  -2.0240  -0.9765
 93V  H5   H  HCR6  0   0.286   3.9617   1.9309   0.6006
 93V  H6   H  HCH3  0   0.232   6.0354   1.4850  -0.3847
 93V  H7   H  HCH3  0   0.232   5.9263   0.8547   1.2747
 93V  H8   H  HCH3  0   0.263   7.0609   0.1305   0.1217
 93V  H9   H  HOH1  0   0.490  -2.1129  -3.3132  -0.0738
 93V  H10  H  HOH1  0   0.491  -5.7524   0.9330  -0.1943
 93V  C7   C  C     0   0.481  -4.0025   0.2613   0.0671

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
 93V  C19  O18  single    1.415  0.020  1.415
 93V  O18  C15  single    1.341  0.020  1.341
 93V  C15  C16  aromatic  1.398  0.020  1.398
 93V  C15  C17  aromatic  1.394  0.020  1.394
 93V  C16  C12  aromatic  1.378  0.020  1.378
 93V  C17  C11  aromatic  1.387  0.020  1.387
 93V  C12  C8   aromatic  1.398  0.020  1.398
 93V  O9   C6   double    1.205  0.020  1.205
 93V  C11  C8   aromatic  1.393  0.020  1.393
 93V  C8   C3   single    1.454  0.020  1.454
 93V  C6   O13  single    1.322  0.020  1.322
 93V  C6   C1   single    1.477  0.020  1.477
 93V  C3   C1   aromatic  1.361  0.020  1.361
 93V  C3   O5   aromatic  1.352  0.020  1.352
 93V  C1   C2   aromatic  1.433  0.020  1.433
 93V  O5   C4   aromatic  1.336  0.020  1.336
 93V  C2   C4   aromatic  1.357  0.020  1.357
 93V  C2   C7   single    1.465  0.020  1.465
 93V  C7   O10  double    1.206  0.020  1.206
 93V  C7   O14  single    1.326  0.020  1.326
 93V  C4   H1   single    0.930  0.020  1.080
 93V  C11  H2   single    0.930  0.020  1.080
 93V  C12  H3   single    0.930  0.020  1.080
 93V  C16  H4   single    0.930  0.020  1.080
 93V  C17  H5   single    0.930  0.020  1.080
 93V  C19  H6   single    0.970  0.020  1.090
 93V  C19  H7   single    0.970  0.020  1.090
 93V  C19  H8   single    0.970  0.020  1.090
 93V  O13  H9   single    0.850  0.020  0.980
 93V  O14  H10  single    0.850  0.020  0.980

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
 93V  O9   C6   O13  124.34  3.000
 93V  O13  C6   C1   111.99  3.000
 93V  O9   C6   C1   123.65  3.000
 93V  C12  C8   C11  118.28  3.000
 93V  C11  C8   C3   120.79  3.000
 93V  C12  C8   C3   120.93  3.000
 93V  O5   C3   C1   109.05  3.000
 93V  O5   C3   C8   117.05  3.000
 93V  C1   C3   C8   133.87  3.000
 93V  C4   C2   C1   105.89  3.000
 93V  C4   C2   C7   126.49  3.000
 93V  C1   C2   C7   127.15  3.000
 93V  C2   C1   C3   106.25  3.000
 93V  C2   C1   C6   127.98  3.000
 93V  C3   C1   C6   125.75  3.000
 93V  H1   C4   O5   117.04  3.000
 93V  H1   C4   C2   132.92  3.000
 93V  O5   C4   C2   110.02  3.000
 93V  H2   C11  C17  118.28  3.000
 93V  H2   C11  C8   120.41  3.000
 93V  C17  C11  C8   121.30  3.000
 93V  O18  C15  C17  124.50  3.000
 93V  C17  C15  C16  119.23  3.000
 93V  O18  C15  C16  116.27  3.000
 93V  H3   C12  C16  118.50  3.000
 93V  H3   C12  C8   120.52  3.000
 93V  C16  C12  C8   120.95  3.000
 93V  H4   C16  C12  120.06  3.000
 93V  H4   C16  C15  119.55  3.000
 93V  C12  C16  C15  120.38  3.000
 93V  H5   C17  C15  121.62  3.000
 93V  H5   C17  C11  118.52  3.000
 93V  C15  C17  C11  119.87  3.000
 93V  H8   C19  H7   108.82  3.000
 93V  H8   C19  H6   108.85  3.000
 93V  H7   C19  H6   108.93  3.000
 93V  H8   C19  O18  106.44  3.000
 93V  H7   C19  O18  111.87  3.000
 93V  H6   C19  O18  111.84  3.000
 93V  H9   O13  C6   110.20  3.000
 93V  H10  O14  C7   110.14  3.000
 93V  C19  O18  C15  118.76  3.000
 93V  C4   O5   C3   108.79  3.000
 93V  O14  C7   O10  124.23  3.000
 93V  O14  C7   C2   112.02  3.000
 93V  O10  C7   C2   123.73  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
 93V  CONST_01  C15  C16  C12  C8     0.00   0.0  0
 93V  CONST_02  C15  C17  C11  C8     0.00   0.0  0
 93V  CONST_03  C2   C1   C3   C8   180.00   0.0  0
 93V  CONST_04  C4   O5   C3   C8   180.00   0.0  0
 93V  CONST_05  C16  C12  C8   C3   180.00   0.0  0
 93V  CONST_06  C17  C11  C8   C3   180.00   0.0  0
 93V  CONST_07  C4   C2   C1   C3     0.00   0.0  0
 93V  CONST_08  C2   C4   O5   C3     0.00   0.0  0
 93V  CONST_09  O5   C3   C1   C2     0.00   0.0  0
 93V  CONST_12  C4   O5   C3   C1     0.00   0.0  0
 93V  CONST_13  O5   C4   C2   C1     0.00   0.0  0
 93V  CONST_14  C16  C15  C17  C11    0.00   0.0  0
 93V  CONST_15  C16  C12  C8   C11    0.00   0.0  0
 93V  CONST_17  C17  C15  C16  C12    0.00   0.0  0
 93V  CONST_18  C17  C11  C8   C12    0.00   0.0  0
 93V  CONST_20  C8   C3   C1   C6     0.00   0.0  0
 93V  CONST_21  O5   C3   C1   C6   180.00   0.0  0
 93V  CONST_22  C4   C2   C1   C6   180.00   0.0  0
 93V  CONST_23  C3   C1   C2   C7   180.00   0.0  0
 93V  CONST_24  O5   C4   C2   C7   180.00   0.0  0
 93V  CONST_25  O18  C15  C17  C11  180.00   0.0  0
 93V  CONST_26  O18  C15  C16  C12  180.00   0.0  0
 93V  CONST_27  H4   C16  C12  C8   180.00   0.0  0
 93V  CONST_28  H5   C17  C11  C8   180.00   0.0  0
 93V  CONST_29  H3   C12  C8   C3     0.00   0.0  0
 93V  CONST_30  H2   C11  C8   C3     0.00   0.0  0
 93V  CONST_31  H1   C4   O5   C3   180.00   0.0  0
 93V  CONST_32  H10  O14  C7   C2   180.00   0.0  0
 93V  CONST_33  H9   O13  C6   C1   180.00   0.0  0
 93V  Var_01    O9   C6   C1   C3    51.56  30.0  2
 93V  Var_02    O10  C7   C2   C1    10.94  30.0  2
 93V  Var_03    H6   C19  O18  C15  -61.10  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
 93V  plan-1  C6   0.020
 93V  plan-1  C8   0.020
 93V  plan-1  C3   0.020
 93V  plan-1  C2   0.020
 93V  plan-1  C1   0.020
 93V  plan-1  C4   0.020
 93V  plan-1  O5   0.020
 93V  plan-1  H1   0.020
 93V  plan-1  C7   0.020
 93V  plan-2  C8   0.020
 93V  plan-2  C3   0.020
 93V  plan-2  C11  0.020
 93V  plan-2  C15  0.020
 93V  plan-2  C12  0.020
 93V  plan-2  C16  0.020
 93V  plan-2  C17  0.020
 93V  plan-2  O18  0.020
 93V  plan-2  H2   0.020
 93V  plan-2  H3   0.020
 93V  plan-2  H4   0.020
 93V  plan-2  H5   0.020
 93V  plan-3  C6   0.020
 93V  plan-3  C1   0.020
 93V  plan-3  O13  0.020
 93V  plan-3  O9   0.020
 93V  plan-3  H9   0.020
 93V  plan-4  C2   0.020
 93V  plan-4  O10  0.020
 93V  plan-4  O14  0.020
 93V  plan-4  H10  0.020
 93V  plan-4  C7   0.020

