# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Fri May  1 06:53:11 2020
#   Inital geometry file: a 75 line input string
#   Ligand name: dibenzo[b,d]furan-4,6-dicarboxylic acid
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: OC(=O)c1cccc2c1oc3c(cccc23)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
 DBF  DBF  'dibenzo[b,d]furan-4,6-dicarboxylic acid'  ligand  27  19  .  2021-08-08  2021-08-08  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_DBF
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
 DBF  C1   C  CR16  0  -0.283  -0.8251   0.0177   3.3805
 DBF  C2   C  CR6   0  -0.181   0.1848   0.0085   2.4163
 DBF  C3   C  CR56  0   0.379  -0.2368   0.0038   1.0893
 DBF  C4   C  CR56  0   0.086  -1.5855   0.0077   0.7287
 DBF  C5   C  CR16  0  -0.357  -2.5694   0.0169   1.7075
 DBF  C6   C  CR16  0  -0.249  -2.1737   0.0219   3.0356
 DBF  O    O  O     0  -0.443   0.5598  -0.0060  -0.0050
 DBF  C7   C  CR6   0  -0.181   0.1556  -0.0184  -2.4216
 DBF  C8   C  CR56  0   0.379  -0.2500  -0.0086  -1.0896
 DBF  C9   C  CR56  0   0.086  -1.5942  -0.0002  -0.7127
 DBF  C10  C  CR16  0  -0.357  -2.5900  -0.0013  -1.6796
 DBF  C11  C  CR16  0  -0.248  -2.2103  -0.0108  -3.0124
 DBF  C12  C  CR16  0  -0.283  -0.8661  -0.0192  -3.3734
 DBF  O1   O  O     0  -0.421   2.5140  -0.0024   1.9542
 DBF  C13  C  C     0   0.532   1.6223   0.0036   2.7663
 DBF  O2   O  OH1   0  -0.596   1.8279   0.0065   4.0769
 DBF  O3   O  OH1   0  -0.596   1.7783  -0.0385  -4.1018
 DBF  C14  C  C     0   0.532   1.5888  -0.0279  -2.7889
 DBF  O4   O  O     0  -0.421   2.4901  -0.0263  -1.9877
 DBF  H1   H  HCR6  0   0.279  -0.5619   0.0220   4.4287
 DBF  H5   H  HCR6  0   0.269  -3.6188   0.0200   1.4427
 DBF  H6   H  HCR6  0   0.273  -2.9184   0.0290   3.8190
 DBF  H10  H  HCR6  0   0.269  -3.6361   0.0051  -1.4021
 DBF  H11  H  HCR6  0   0.273  -2.9642  -0.0119  -3.7870
 DBF  H12  H  HCR6  0   0.279  -0.6156  -0.0266  -4.4247
 DBF  HO2  H  HOH1  0   0.490   2.7797   0.0035   4.2584
 DBF  HO3  H  HOH1  0   0.490   2.7275  -0.0445  -4.2955

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
 DBF  C1   C2   aromatic  1.396  0.020  1.396
 DBF  C1   C6   aromatic  1.392  0.020  1.392
 DBF  C1   H1   single    0.930  0.020  1.080
 DBF  C2   C3   aromatic  1.392  0.020  1.392
 DBF  C2   C13  single    1.480  0.020  1.480
 DBF  C3   C4   aromatic  1.396  0.020  1.396
 DBF  C3   O    aromatic  1.354  0.020  1.354
 DBF  C4   C5   aromatic  1.388  0.020  1.388
 DBF  C4   C9   aromatic  1.441  0.020  1.441
 DBF  C5   C6   aromatic  1.386  0.020  1.386
 DBF  C5   H5   single    0.930  0.020  1.080
 DBF  C6   H6   single    0.930  0.020  1.080
 DBF  O    C8   aromatic  1.354  0.020  1.354
 DBF  C7   C8   aromatic  1.392  0.020  1.392
 DBF  C7   C12  aromatic  1.396  0.020  1.396
 DBF  C7   C14  single    1.480  0.020  1.480
 DBF  C8   C9   aromatic  1.396  0.020  1.396
 DBF  C9   C10  aromatic  1.388  0.020  1.388
 DBF  C10  C11  aromatic  1.386  0.020  1.386
 DBF  C10  H10  single    0.930  0.020  1.080
 DBF  C11  C12  aromatic  1.392  0.020  1.392
 DBF  C11  H11  single    0.930  0.020  1.080
 DBF  C12  H12  single    0.930  0.020  1.080
 DBF  O1   C13  double    1.206  0.020  1.206
 DBF  C13  O2   single    1.327  0.020  1.327
 DBF  O2   HO2  single    0.850  0.020  0.980
 DBF  O3   C14  single    1.327  0.020  1.327
 DBF  O3   HO3  single    0.850  0.020  0.980
 DBF  C14  O4   double    1.206  0.020  1.206

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
 DBF  H1   C1   C6   118.44  3.000
 DBF  H1   C1   C2   119.57  3.000
 DBF  C6   C1   C2   121.98  3.000
 DBF  C13  C2   C3   121.31  3.000
 DBF  C13  C2   C1   122.65  3.000
 DBF  C3   C2   C1   116.05  3.000
 DBF  O    C3   C4   111.09  3.000
 DBF  O    C3   C2   126.32  3.000
 DBF  C4   C3   C2   122.60  3.000
 DBF  C9   C4   C5   134.50  3.000
 DBF  C9   C4   C3   105.32  3.000
 DBF  C5   C4   C3   120.18  3.000
 DBF  H5   C5   C6   120.75  3.000
 DBF  H5   C5   C4   120.99  3.000
 DBF  C6   C5   C4   118.26  3.000
 DBF  H6   C6   C5   119.86  3.000
 DBF  H6   C6   C1   119.20  3.000
 DBF  C5   C6   C1   120.93  3.000
 DBF  C8   O    C3   107.20  3.000
 DBF  C14  C7   C12  122.65  3.000
 DBF  C14  C7   C8   121.31  3.000
 DBF  C12  C7   C8   116.04  3.000
 DBF  C9   C8   C7   122.60  3.000
 DBF  C9   C8   O    111.09  3.000
 DBF  C7   C8   O    126.32  3.000
 DBF  C10  C9   C8   120.18  3.000
 DBF  C10  C9   C4   134.50  3.000
 DBF  C8   C9   C4   105.31  3.000
 DBF  H10  C10  C11  120.76  3.000
 DBF  H10  C10  C9   120.98  3.000
 DBF  C11  C10  C9   118.25  3.000
 DBF  H11  C11  C12  119.19  3.000
 DBF  H11  C11  C10  119.87  3.000
 DBF  C12  C11  C10  120.93  3.000
 DBF  H12  C12  C11  118.43  3.000
 DBF  H12  C12  C7   119.57  3.000
 DBF  C11  C12  C7   121.99  3.000
 DBF  O2   C13  O1   123.41  3.000
 DBF  O2   C13  C2   112.60  3.000
 DBF  O1   C13  C2   123.99  3.000
 DBF  HO2  O2   C13  109.71  3.000
 DBF  HO3  O3   C14  109.75  3.000
 DBF  O4   C14  O3   123.42  3.000
 DBF  O4   C14  C7   123.99  3.000
 DBF  O3   C14  C7   112.59  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
 DBF  CONST_01  C4   C3   C2   C1      0.00   0.0  0
 DBF  CONST_02  O    C3   C2   C1    180.00   0.0  0
 DBF  CONST_03  C4   C5   C6   C1      0.00   0.0  0
 DBF  CONST_04  C5   C6   C1   C2      0.00   0.0  0
 DBF  CONST_05  C5   C4   C3   C2      0.00   0.0  0
 DBF  CONST_06  C9   C4   C3   C2    180.00   0.0  0
 DBF  CONST_07  C8   O    C3   C2    180.00   0.0  0
 DBF  CONST_08  C6   C1   C2   C3      0.00   0.0  0
 DBF  CONST_09  C6   C5   C4   C3      0.00   0.0  0
 DBF  CONST_10  C8   C9   C4   C3      0.00   0.0  0
 DBF  CONST_11  C10  C9   C4   C3    180.00   0.0  0
 DBF  CONST_12  C7   C8   O    C3    180.00   0.0  0
 DBF  CONST_13  C9   C8   O    C3      0.00   0.0  0
 DBF  CONST_14  C8   O    C3   C4      0.00   0.0  0
 DBF  CONST_15  O    C8   C9   C4      0.00   0.0  0
 DBF  CONST_16  C7   C8   C9   C4    180.00   0.0  0
 DBF  CONST_17  C11  C10  C9   C4    180.00   0.0  0
 DBF  CONST_18  O    C3   C4   C5    180.00   0.0  0
 DBF  CONST_19  C8   C9   C4   C5    180.00   0.0  0
 DBF  CONST_20  C10  C9   C4   C5      0.00   0.0  0
 DBF  CONST_21  C9   C4   C5   C6    180.00   0.0  0
 DBF  CONST_22  C9   C4   C3   O       0.00   0.0  0
 DBF  CONST_23  C12  C7   C8   O     180.00   0.0  0
 DBF  CONST_24  C10  C9   C8   O     180.00   0.0  0
 DBF  CONST_25  C10  C9   C8   C7      0.00   0.0  0
 DBF  CONST_26  C10  C11  C12  C7      0.00   0.0  0
 DBF  CONST_27  C11  C12  C7   C8      0.00   0.0  0
 DBF  CONST_28  C11  C10  C9   C8      0.00   0.0  0
 DBF  CONST_29  C12  C7   C8   C9      0.00   0.0  0
 DBF  CONST_30  C12  C11  C10  C9      0.00   0.0  0
 DBF  CONST_31  C13  C2   C3   C4    180.00   0.0  0
 DBF  CONST_32  C13  C2   C1   C6    180.00   0.0  0
 DBF  CONST_33  C13  C2   C3   O       0.00   0.0  0
 DBF  CONST_34  C14  C7   C8   O       0.00   0.0  0
 DBF  CONST_35  C14  C7   C8   C9    180.00   0.0  0
 DBF  CONST_36  C14  C7   C12  C11   180.00   0.0  0
 DBF  CONST_37  H5   C5   C6   C1    180.00   0.0  0
 DBF  CONST_38  H6   C6   C1   C2    180.00   0.0  0
 DBF  CONST_39  H1   C1   C2   C3    180.00   0.0  0
 DBF  CONST_40  H10  C10  C9   C4      0.00   0.0  0
 DBF  CONST_41  H11  C11  C12  C7    180.00   0.0  0
 DBF  CONST_42  H12  C12  C7   C8    180.00   0.0  0
 DBF  CONST_43  HO2  O2   C13  C2    180.00   0.0  0
 DBF  CONST_44  HO3  O3   C14  C7    180.00   0.0  0
 DBF  Var_01    O1   C13  C2   C1   -179.89  30.0  2
 DBF  Var_02    O3   C14  C7   C8    179.90  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
 DBF  plan-1  C1   0.020
 DBF  plan-1  C2   0.020
 DBF  plan-1  C3   0.020
 DBF  plan-1  C4   0.020
 DBF  plan-1  C5   0.020
 DBF  plan-1  C6   0.020
 DBF  plan-1  O    0.020
 DBF  plan-1  C7   0.020
 DBF  plan-1  C8   0.020
 DBF  plan-1  C9   0.020
 DBF  plan-1  C10  0.020
 DBF  plan-1  C11  0.020
 DBF  plan-1  C12  0.020
 DBF  plan-1  C13  0.020
 DBF  plan-1  C14  0.020
 DBF  plan-1  H1   0.020
 DBF  plan-1  H5   0.020
 DBF  plan-1  H6   0.020
 DBF  plan-1  H10  0.020
 DBF  plan-1  H11  0.020
 DBF  plan-1  H12  0.020
 DBF  plan-2  C2   0.020
 DBF  plan-2  O1   0.020
 DBF  plan-2  C13  0.020
 DBF  plan-2  O2   0.020
 DBF  plan-2  HO2  0.020
 DBF  plan-3  C7   0.020
 DBF  plan-3  O3   0.020
 DBF  plan-3  C14  0.020
 DBF  plan-3  O4   0.020
 DBF  plan-3  HO3  0.020

