# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Fri Apr 10 11:55:36 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  27  19  .  2022-07-24  2022-07-26
;
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   0.328  -1.4787  -1.6834   0.3939
 93V  C8   C  CR6    0  -0.004   1.0603   0.3424  -0.1405
 93V  C3   C  CR5    0   0.355  -0.3744   0.5850  -0.1449
 93V  C2   C  CR5    0  -0.170  -2.6055   0.6533  -0.0633
 93V  C1   C  CR5    0  -0.195  -1.4640  -0.2081   0.0543
 93V  C4   C  CR15   0  -0.022  -2.1129   1.8919  -0.3175
 93V  C11  C  CR16   0  -0.290   1.9713   1.3612   0.1367
 93V  C15  C  CR6    0   0.367   3.8353  -0.1427  -0.1175
 93V  C12  C  CR16   0  -0.314   1.5757  -0.9298  -0.4180
 93V  C16  C  CR16   0  -0.324   2.9344  -1.1718  -0.4008
 93V  C17  C  CR16   0  -0.370   3.3408   1.1312   0.1484
 93V  C19  C  CH3    0  -0.436   6.0908   0.5472   0.1295
 93V  O10  O  O      0  -0.592  -4.3236  -0.8850   0.3410
 93V  O13  O  OC    -1  -0.611  -1.5405  -2.4742  -0.5661
 93V  O14  O  OC    -1  -0.607  -4.8697   1.2372  -0.0893
 93V  O18  O  O2     0  -0.471   5.1424  -0.4679  -0.1303
 93V  O5   O  O      0  -0.431  -0.7722   1.8692  -0.3695
 93V  O9   O  O      0  -0.596  -1.3962  -1.9649   1.6018
 93V  H1   H  HCR5   0   0.270  -2.5873   2.8464  -0.4807
 93V  H2   H  HCR6   0   0.252   1.6216   2.3602   0.3621
 93V  H3   H  HCR6   0   0.251   0.9046  -1.7379  -0.6780
 93V  H4   H  HCR6   0   0.261   3.3102  -2.1626  -0.6245
 93V  H5   H  HCR6   0   0.277   4.0006   1.9589   0.3708
 93V  H6   H  HCH3   0   0.228   6.0234   1.3643  -0.5936
 93V  H7   H  HCH3   0   0.228   5.9841   0.9604   1.1361
 93V  H8   H  HCH3   0   0.259   7.0709   0.0845   0.0452
 93V  C7   C  C      0   0.356  -4.0584   0.3024   0.0743

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    1.413  0.020  1.413
 93V  O18  C15  single    1.347  0.020  1.347
 93V  C15  C16  aromatic  1.397  0.020  1.397
 93V  C15  C17  aromatic  1.392  0.020  1.392
 93V  C16  C12  aromatic  1.380  0.020  1.380
 93V  C17  C11  aromatic  1.389  0.020  1.389
 93V  C12  C8   aromatic  1.400  0.020  1.400
 93V  O9   C6   deloc     1.243  0.020  1.243
 93V  C11  C8   aromatic  1.395  0.020  1.395
 93V  C8   C3   single    1.455  0.020  1.455
 93V  C6   O13  deloc     1.245  0.020  1.245
 93V  C6   C1   single    1.514  0.020  1.514
 93V  C3   C1   aromatic  1.362  0.020  1.362
 93V  C3   O5   aromatic  1.363  0.020  1.363
 93V  C1   C2   aromatic  1.435  0.020  1.435
 93V  O5   C4   aromatic  1.342  0.020  1.342
 93V  C2   C4   aromatic  1.357  0.020  1.357
 93V  C2   C7   single    1.501  0.020  1.501
 93V  C7   O10  deloc     1.246  0.020  1.246
 93V  C7   O14  deloc     1.248  0.020  1.248
 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

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  127.48  3.000
 93V  O13  C6   C1   116.51  3.000
 93V  O9   C6   C1   115.98  3.000
 93V  C12  C8   C11  117.55  3.000
 93V  C11  C8   C3   121.53  3.000
 93V  C12  C8   C3   120.91  3.000
 93V  O5   C3   C1   109.83  3.000
 93V  O5   C3   C8   116.45  3.000
 93V  C1   C3   C8   133.72  3.000
 93V  C4   C2   C1   105.94  3.000
 93V  C4   C2   C7   125.58  3.000
 93V  C1   C2   C7   128.48  3.000
 93V  C2   C1   C3   105.95  3.000
 93V  C2   C1   C6   126.56  3.000
 93V  C3   C1   C6   127.44  3.000
 93V  H1   C4   O5   116.66  3.000
 93V  H1   C4   C2   132.58  3.000
 93V  O5   C4   C2   110.76  3.000
 93V  H2   C11  C17  118.02  3.000
 93V  H2   C11  C8   120.31  3.000
 93V  C17  C11  C8   121.67  3.000
 93V  O18  C15  C17  124.57  3.000
 93V  C17  C15  C16  118.94  3.000
 93V  O18  C15  C16  116.49  3.000
 93V  H3   C12  C16  118.86  3.000
 93V  H3   C12  C8   119.85  3.000
 93V  C16  C12  C8   121.27  3.000
 93V  H4   C16  C12  119.96  3.000
 93V  H4   C16  C15  119.48  3.000
 93V  C12  C16  C15  120.55  3.000
 93V  H5   C17  C15  121.52  3.000
 93V  H5   C17  C11  118.46  3.000
 93V  C15  C17  C11  120.01  3.000
 93V  H8   C19  H7   108.67  3.000
 93V  H8   C19  H6   108.81  3.000
 93V  H7   C19  H6   108.70  3.000
 93V  H8   C19  O18  106.56  3.000
 93V  H7   C19  O18  112.04  3.000
 93V  H6   C19  O18  111.96  3.000
 93V  C19  O18  C15  118.43  3.000
 93V  C4   O5   C3   107.53  3.000
 93V  O14  C7   O10  127.12  3.000
 93V  O14  C7   C2   116.23  3.000
 93V  O10  C7   C2   116.65  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  Var_01    O9   C6   C1   C3    86.35  30.0  3
 93V  Var_02    O10  C7   C2   C1     0.94  30.0  2
 93V  Var_03    H6   C19  O18  C15  -59.66  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-4  C2   0.020
 93V  plan-4  O10  0.020
 93V  plan-4  O14  0.020
 93V  plan-4  C7   0.020

