# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Wed Apr 22 12:16:25 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  25  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 OK
;

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  -0.311  -0.8857   0.0132   3.3679
 DBF  C2   C  CR6    0  -0.207   0.1474   0.0160   2.4324
 DBF  C3   C  CR56   0   0.333  -0.2624  -0.0006   1.1003
 DBF  C4   C  CR56   0   0.066  -1.6097  -0.0163   0.7196
 DBF  C5   C  CR16   0  -0.379  -2.6130  -0.0185   1.6807
 DBF  C6   C  CR16   0  -0.255  -2.2344  -0.0044   3.0128
 DBF  O    O  O      0  -0.442   0.5432  -0.0045   0.0067
 DBF  C7   C  CR6    0  -0.200   0.1653   0.0011  -2.4196
 DBF  C8   C  CR56   0   0.334  -0.2557  -0.0181  -1.0918
 DBF  C9   C  CR56   0   0.067  -1.6051  -0.0231  -0.7210
 DBF  C10  C  CR16   0  -0.380  -2.6006  -0.0268  -1.6907
 DBF  C11  C  CR16   0  -0.255  -2.2110  -0.0103  -3.0195
 DBF  C12  C  CR16   0  -0.312  -0.8592   0.0113  -3.3642
 DBF  O1   O  O      0  -0.574   2.4683   0.0477   1.9988
 DBF  C13  C  C      0   0.392   1.6015   0.0402   2.8889
 DBF  O2   O  OC    -1  -0.595   1.7891   0.0513   4.1209
 DBF  O3   O  OC    -1  -0.596   1.8374   0.2623  -4.0569
 DBF  C14  C  C      0   0.388   1.6236  -0.0125  -2.8605
 DBF  O4   O  O      0  -0.575   2.4648  -0.3084  -1.9953
 DBF  H1   H  HCR6   0   0.248  -0.6178   0.0262   4.4159
 DBF  H5   H  HCR6   0   0.250  -3.6579  -0.0309   1.3968
 DBF  H6   H  HCR6   0   0.251  -2.9892  -0.0060   3.7881
 DBF  H10  H  HCR6   0   0.250  -3.6479  -0.0380  -1.4158
 DBF  H11  H  HCR6   0   0.251  -2.9597  -0.0112  -3.8007
 DBF  H12  H  HCR6   0   0.249  -0.5841   0.0337  -4.4103

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  1.394  0.020  1.394
 DBF  C1   C6   aromatic  1.395  0.020  1.395
 DBF  C1   H1   single    0.930  0.020  1.080
 DBF  C2   C3   aromatic  1.394  0.020  1.394
 DBF  C2   C13  single    1.524  0.020  1.524
 DBF  C3   C4   aromatic  1.400  0.020  1.400
 DBF  C3   O    aromatic  1.358  0.020  1.358
 DBF  C4   C5   aromatic  1.389  0.020  1.389
 DBF  C4   C9   aromatic  1.441  0.020  1.441
 DBF  C5   C6   aromatic  1.385  0.020  1.385
 DBF  C5   H5   single    0.930  0.020  1.080
 DBF  C6   H6   single    0.930  0.020  1.080
 DBF  O    C8   aromatic  1.358  0.020  1.358
 DBF  C7   C8   aromatic  1.393  0.020  1.393
 DBF  C7   C12  aromatic  1.394  0.020  1.394
 DBF  C7   C14  single    1.524  0.020  1.524
 DBF  C8   C9   aromatic  1.399  0.020  1.399
 DBF  C9   C10  aromatic  1.390  0.020  1.390
 DBF  C10  C11  aromatic  1.385  0.020  1.385
 DBF  C10  H10  single    0.930  0.020  1.080
 DBF  C11  C12  aromatic  1.395  0.020  1.395
 DBF  C11  H11  single    0.930  0.020  1.080
 DBF  C12  H12  single    0.930  0.020  1.080
 DBF  O1   C13  deloc     1.242  0.020  1.242
 DBF  C13  O2   deloc     1.246  0.020  1.246
 DBF  O3   C14  deloc     1.246  0.020  1.246
 DBF  C14  O4   deloc     1.242  0.020  1.242

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   119.10  3.000
 DBF  H1   C1   C2   117.81  3.000
 DBF  C6   C1   C2   123.09  3.000
 DBF  C13  C2   C3   124.53  3.000
 DBF  C13  C2   C1   120.41  3.000
 DBF  C3   C2   C1   115.06  3.000
 DBF  O    C3   C4   110.59  3.000
 DBF  O    C3   C2   126.52  3.000
 DBF  C4   C3   C2   122.88  3.000
 DBF  C9   C4   C5   133.96  3.000
 DBF  C9   C4   C3   105.60  3.000
 DBF  C5   C4   C3   120.45  3.000
 DBF  H5   C5   C6   121.07  3.000
 DBF  H5   C5   C4   121.02  3.000
 DBF  C6   C5   C4   117.91  3.000
 DBF  H6   C6   C5   119.90  3.000
 DBF  H6   C6   C1   119.48  3.000
 DBF  C5   C6   C1   120.62  3.000
 DBF  C8   O    C3   107.60  3.000
 DBF  C14  C7   C12  120.51  3.000
 DBF  C14  C7   C8   124.39  3.000
 DBF  C12  C7   C8   115.09  3.000
 DBF  C9   C8   C7   122.95  3.000
 DBF  C9   C8   O    110.66  3.000
 DBF  C7   C8   O    126.37  3.000
 DBF  C10  C9   C8   120.39  3.000
 DBF  C10  C9   C4   134.06  3.000
 DBF  C8   C9   C4   105.55  3.000
 DBF  H10  C10  C11  121.05  3.000
 DBF  H10  C10  C9   121.05  3.000
 DBF  C11  C10  C9   117.90  3.000
 DBF  H11  C11  C12  119.48  3.000
 DBF  H11  C11  C10  119.87  3.000
 DBF  C12  C11  C10  120.65  3.000
 DBF  H12  C12  C11  119.05  3.000
 DBF  H12  C12  C7   117.94  3.000
 DBF  C11  C12  C7   123.01  3.000
 DBF  O2   C13  O1   127.09  3.000
 DBF  O2   C13  C2   116.09  3.000
 DBF  O1   C13  C2   116.82  3.000
 DBF  O4   C14  O3   127.23  3.000
 DBF  O4   C14  C7   116.66  3.000
 DBF  O3   C14  C7   116.11  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  Var_01    O1   C13  C2   C1   -179.67  30.0  2
 DBF  Var_02    O3   C14  C7   C8   -166.83  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-3  C7   0.020
 DBF  plan-3  O3   0.020
 DBF  plan-3  C14  0.020
 DBF  plan-3  O4   0.020

