# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Thu Mar 24 01:50:43 2022
#   Inital geometry file: a 95 line input string
#   Ligand name: 2,5-diphenylfuran-3,4-dicarboxylic acid
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: OC(=O)c1c(oc(c2ccccc2)c1C(O)=O)c3ccccc3
#
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
 VII  VII  '2,5-diphenylfuran-3,4-dicarboxylic acid'  ligand  33  23  .  2022-03-29  2022-03-29
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_VII
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
 VII  C17  C  C1     0  -0.347   3.5567  -0.1741  -0.5319
 VII  C16  C  C1     0  -0.237   4.7655  -0.8524  -0.5229
 VII  C15  C  C1     0  -0.269   4.8317  -2.1762  -0.1078
 VII  C14  C  C1     0  -0.242   3.6685  -2.8176   0.2973
 VII  C13  C  C1     0  -0.304   2.4567  -2.1446   0.2962
 VII  C12  C  C      0  -0.021   2.3807  -0.8070  -0.1145
 VII  C10  C  CR5    0   0.378   1.1041  -0.1041  -0.0987
 VII  O11  O  O      0  -0.469   0.0097  -0.8957  -0.0102
 VII  C9   C  CR5    0  -0.167   0.7136   1.2056  -0.0635
 VII  C18  C  C      0   0.345   1.5286   2.4792  -0.0538
 VII  O22  O  O      0  -0.595   2.2678   2.7015  -1.0324
 VII  O23  O  OC    -1  -0.590   1.3647   3.1990   0.9459
 VII  C8   C  CR5    0  -0.167  -0.7105   1.1992   0.0700
 VII  C19  C  C      0   0.345  -1.5348   2.4668   0.0791
 VII  O20  O  O      0  -0.595  -2.2776   2.6681   1.0595
 VII  O21  O  OC    -1  -0.590  -1.3744   3.2038  -0.9087
 VII  C7   C  CR5    0   0.379  -1.0908  -0.1138   0.0885
 VII  C1   C  CR6    0  -0.021  -2.3620  -0.8265   0.0967
 VII  C6   C  CR16   0  -0.304  -2.4270  -2.1626  -0.3209
 VII  C5   C  CR16   0  -0.242  -3.6339  -2.8444  -0.3285
 VII  C4   C  CR16   0  -0.269  -4.8028  -2.2135   0.0765
 VII  C3   C  CR16   0  -0.237  -4.7475  -0.8913   0.4983
 VII  C2   C  CR16   0  -0.347  -3.5437  -0.2044   0.5141
 VII  H17  H  H      0   0.271   3.5161   0.8489  -0.8786
 VII  H16  H  H      0   0.253   5.6629  -0.3422  -0.8491
 VII  H15  H  H      0   0.254   5.7774  -2.7023  -0.0996
 VII  H14  H  H      0   0.254   3.7033  -3.8492   0.6236
 VII  H13  H  H      0   0.250   1.5694  -2.6656   0.6301
 VII  H6   H  HCR6   0   0.250  -1.5350  -2.6756  -0.6545
 VII  H5   H  HCR6   0   0.254  -3.6602  -3.8747  -0.6599
 VII  H4   H  HCR6   0   0.254  -5.7446  -2.7465   0.0630
 VII  H3   H  HCR6   0   0.253  -5.6495  -0.3893   0.8244
 VII  H2   H  HCR6   0   0.272  -3.5109   0.8171   0.8659

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
 VII  C17  C16  aromatic  1.386  0.020  1.386
 VII  C17  C12  aromatic  1.399  0.020  1.399
 VII  C17  H17  single    0.930  0.020  1.080
 VII  C16  C15  aromatic  1.389  0.020  1.389
 VII  C16  H16  single    0.930  0.020  1.080
 VII  C15  C14  aromatic  1.389  0.020  1.389
 VII  C15  H15  single    0.930  0.020  1.080
 VII  C14  C13  aromatic  1.386  0.020  1.386
 VII  C14  H14  single    0.930  0.020  1.080
 VII  C13  C12  aromatic  1.401  0.020  1.401
 VII  C13  H13  single    0.930  0.020  1.080
 VII  C12  C10  single    1.457  0.020  1.457
 VII  C10  O11  aromatic  1.354  0.020  1.354
 VII  C10  C9   aromatic  1.367  0.020  1.367
 VII  O11  C7   aromatic  1.354  0.020  1.354
 VII  C9   C18  single    1.512  0.020  1.512
 VII  C9   C8   aromatic  1.430  0.020  1.430
 VII  C18  O22  deloc     1.246  0.020  1.246
 VII  C18  O23  deloc     1.243  0.020  1.243
 VII  C8   C19  single    1.512  0.020  1.512
 VII  C8   C7   aromatic  1.367  0.020  1.367
 VII  C19  O20  deloc     1.246  0.020  1.246
 VII  C19  O21  deloc     1.243  0.020  1.243
 VII  C7   C1   single    1.457  0.020  1.457
 VII  C1   C6   aromatic  1.401  0.020  1.401
 VII  C1   C2   aromatic  1.399  0.020  1.399
 VII  C6   C5   aromatic  1.386  0.020  1.386
 VII  C6   H6   single    0.930  0.020  1.080
 VII  C5   C4   aromatic  1.389  0.020  1.389
 VII  C5   H5   single    0.930  0.020  1.080
 VII  C4   C3   aromatic  1.389  0.020  1.389
 VII  C4   H4   single    0.930  0.020  1.080
 VII  C3   C2   aromatic  1.386  0.020  1.386
 VII  C3   H3   single    0.930  0.020  1.080
 VII  C2   H2   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
 VII  H17  C17  C12  119.49  3.000
 VII  H17  C17  C16  119.87  3.000
 VII  C12  C17  C16  120.64  3.000
 VII  H16  C16  C15  119.98  3.000
 VII  H16  C16  C17  119.36  3.000
 VII  C15  C16  C17  120.66  3.000
 VII  H15  C15  C14  120.34  3.000
 VII  H15  C15  C16  120.48  3.000
 VII  C14  C15  C16  119.18  3.000
 VII  H14  C14  C13  119.41  3.000
 VII  H14  C14  C15  120.07  3.000
 VII  C13  C14  C15  120.51  3.000
 VII  H13  C13  C12  120.38  3.000
 VII  H13  C13  C14  118.88  3.000
 VII  C12  C13  C14  120.73  3.000
 VII  C10  C12  C13  120.31  3.000
 VII  C10  C12  C17  121.42  3.000
 VII  C13  C12  C17  118.27  3.000
 VII  C9   C10  O11  109.13  3.000
 VII  C9   C10  C12  135.44  3.000
 VII  O11  C10  C12  115.27  3.000
 VII  C7   O11  C10  108.92  3.000
 VII  C8   C9   C18  122.67  3.000
 VII  C8   C9   C10  106.41  3.000
 VII  C18  C9   C10  130.78  3.000
 VII  O23  C18  O22  127.34  3.000
 VII  O23  C18  C9   114.96  3.000
 VII  O22  C18  C9   117.70  3.000
 VII  C7   C8   C19  130.80  3.000
 VII  C7   C8   C9   106.41  3.000
 VII  C19  C8   C9   122.66  3.000
 VII  O21  C19  O20  127.32  3.000
 VII  O21  C19  C8   114.96  3.000
 VII  O20  C19  C8   117.71  3.000
 VII  C1   C7   C8   135.43  3.000
 VII  C1   C7   O11  115.28  3.000
 VII  C8   C7   O11  109.13  3.000
 VII  C2   C1   C6   118.27  3.000
 VII  C2   C1   C7   121.39  3.000
 VII  C6   C1   C7   120.33  3.000
 VII  H6   C6   C5   118.88  3.000
 VII  H6   C6   C1   120.39  3.000
 VII  C5   C6   C1   120.73  3.000
 VII  H5   C5   C4   120.07  3.000
 VII  H5   C5   C6   119.41  3.000
 VII  C4   C5   C6   120.52  3.000
 VII  H4   C4   C3   120.48  3.000
 VII  H4   C4   C5   120.34  3.000
 VII  C3   C4   C5   119.18  3.000
 VII  H3   C3   C2   119.36  3.000
 VII  H3   C3   C4   119.98  3.000
 VII  C2   C3   C4   120.65  3.000
 VII  H2   C2   C3   119.90  3.000
 VII  H2   C2   C1   119.45  3.000
 VII  C3   C2   C1   120.65  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
 VII  CONST_01  C14  C15  C16  C17     0.00   0.0  0
 VII  CONST_02  C14  C13  C12  C17     0.00   0.0  0
 VII  CONST_05  C13  C12  C17  C16     0.00   0.0  0
 VII  CONST_06  C10  C12  C17  C16   180.00   0.0  0
 VII  CONST_07  C13  C14  C15  C16     0.00   0.0  0
 VII  CONST_08  C12  C17  C16  C15     0.00   0.0  0
 VII  CONST_09  C12  C13  C14  C15     0.00   0.0  0
 VII  CONST_10  C10  C12  C13  C14   180.00   0.0  0
 VII  CONST_13  C7   O11  C10  C12   180.00   0.0  0
 VII  CONST_14  C8   C9   C10  C12   180.00   0.0  0
 VII  CONST_15  C8   C7   O11  C10     0.00   0.0  0
 VII  CONST_16  C1   C7   O11  C10   180.00   0.0  0
 VII  CONST_17  C7   C8   C9   C10     0.00   0.0  0
 VII  CONST_18  C8   C9   C10  O11     0.00   0.0  0
 VII  CONST_19  C9   C8   C7   O11     0.00   0.0  0
 VII  CONST_22  C7   O11  C10  C9      0.00   0.0  0
 VII  CONST_23  C1   C7   C8   C9    180.00   0.0  0
 VII  CONST_26  C5   C6   C1   C7    180.00   0.0  0
 VII  CONST_27  C3   C2   C1   C7    180.00   0.0  0
 VII  CONST_28  C4   C5   C6   C1      0.00   0.0  0
 VII  CONST_29  C4   C3   C2   C1      0.00   0.0  0
 VII  CONST_30  C3   C2   C1   C6      0.00   0.0  0
 VII  CONST_31  C3   C4   C5   C6      0.00   0.0  0
 VII  CONST_32  C2   C1   C6   C5      0.00   0.0  0
 VII  CONST_33  C2   C3   C4   C5      0.00   0.0  0
 VII  CONST_34  C18  C9   C10  C12     0.00   0.0  0
 VII  CONST_35  C19  C8   C9   C10   180.00   0.0  0
 VII  CONST_36  C18  C9   C10  O11   180.00   0.0  0
 VII  CONST_37  C19  C8   C7   O11   180.00   0.0  0
 VII  CONST_38  C7   C8   C9   C18   180.00   0.0  0
 VII  CONST_39  C1   C7   C8   C19     0.00   0.0  0
 VII  CONST_40  H15  C15  C16  C17   180.00   0.0  0
 VII  CONST_41  H13  C13  C12  C17   180.00   0.0  0
 VII  CONST_42  H14  C14  C15  C16   180.00   0.0  0
 VII  CONST_43  H17  C17  C16  C15   180.00   0.0  0
 VII  CONST_44  H16  C16  C15  C14   180.00   0.0  0
 VII  CONST_45  H6   C6   C1   C7      0.00   0.0  0
 VII  CONST_46  H2   C2   C1   C7      0.00   0.0  0
 VII  CONST_47  H5   C5   C6   C1    180.00   0.0  0
 VII  CONST_48  H3   C3   C2   C1    180.00   0.0  0
 VII  CONST_49  H4   C4   C5   C6    180.00   0.0  0
 VII  Var_01    O22  C18  C9   C10    61.27  30.0  2
 VII  Var_02    O20  C19  C8   C9   -123.85  30.0  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
 VII  plan-1  C12  0.020
 VII  plan-1  C10  0.020
 VII  plan-1  O11  0.020
 VII  plan-1  C9   0.020
 VII  plan-1  C18  0.020
 VII  plan-1  C8   0.020
 VII  plan-1  C19  0.020
 VII  plan-1  C7   0.020
 VII  plan-1  C1   0.020
 VII  plan-2  C17  0.020
 VII  plan-2  C16  0.020
 VII  plan-2  C15  0.020
 VII  plan-2  C14  0.020
 VII  plan-2  C13  0.020
 VII  plan-2  C12  0.020
 VII  plan-2  C10  0.020
 VII  plan-2  H17  0.020
 VII  plan-2  H16  0.020
 VII  plan-2  H15  0.020
 VII  plan-2  H14  0.020
 VII  plan-2  H13  0.020
 VII  plan-3  C7   0.020
 VII  plan-3  C1   0.020
 VII  plan-3  C6   0.020
 VII  plan-3  C5   0.020
 VII  plan-3  C4   0.020
 VII  plan-3  C3   0.020
 VII  plan-3  C2   0.020
 VII  plan-3  H6   0.020
 VII  plan-3  H5   0.020
 VII  plan-3  H4   0.020
 VII  plan-3  H3   0.020
 VII  plan-3  H2   0.020
 VII  plan-4  C9   0.020
 VII  plan-4  C18  0.020
 VII  plan-4  O22  0.020
 VII  plan-4  O23  0.020
 VII  plan-5  C8   0.020
 VII  plan-5  C19  0.020
 VII  plan-5  O20  0.020
 VII  plan-5  O21  0.020

