# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Sun Mar 22 08:48:26 2020
#   Inital geometry file: a 57 line input string
#   Ligand name: dibenzo[b,d]furan
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: o1c2ccccc2c3ccccc13
#
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
 1IT  1IT  'dibenzo[b,d]furan        '  ligand  21  13  .  2021-08-03  2021-08-03  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_1IT
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
 1IT  C13  C  CR16  0  -0.366   1.7113   1.5373   0.0014
 1IT  C1   C  CR56  0   0.072   0.7245   0.5565   0.0067
 1IT  C12  C  CR16  0  -0.259   3.0379   1.1358   0.0026
 1IT  C11  C  CR16  0  -0.267   3.3801  -0.2197   0.0087
 1IT  C10  C  CR16  0  -0.341   2.4101  -1.2129   0.0137
 1IT  C9   C  CR56  0   0.348   1.0942  -0.7904   0.0125
 1IT  O8   O  O     0  -0.483   0.0048  -1.6045   0.0174
 1IT  C7   C  CR56  0   0.348  -1.0864  -0.7927   0.0147
 1IT  C2   C  CR56  0   0.072  -0.7193   0.5551   0.0080
 1IT  C6   C  CR16  0  -0.341  -2.4012  -1.2181   0.0177
 1IT  C5   C  CR16  0  -0.267  -3.3734  -0.2269   0.0134
 1IT  C4   C  CR16  0  -0.259  -3.0341   1.1293   0.0063
 1IT  C3   C  CR16  0  -0.366  -1.7083   1.5337   0.0032
 1IT  H13  H  HCR6  0   0.257   1.4522   2.5883  -0.0032
 1IT  H12  H  HCR6  0   0.261   3.8222   1.8805  -0.0008
 1IT  H11  H  HCR6  0   0.265   4.4246  -0.5027   0.0105
 1IT  H10  H  HCR6  0   0.273   2.6720  -2.2626   0.0184
 1IT  H6   H  HCR6  0   0.273  -2.6609  -2.2684   0.0239
 1IT  H3   H  HCR6  0   0.257  -1.4517   2.5852  -0.0025
 1IT  H5   H  HCR6  0   0.265  -4.4171  -0.5123   0.0155
 1IT  H4   H  HCR6  0   0.261  -3.8201   1.8722   0.0035

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
 1IT  C13  C1   aromatic  1.391  0.020  1.391
 1IT  C13  C12  aromatic  1.386  0.020  1.386
 1IT  C1   C9   aromatic  1.397  0.020  1.397
 1IT  C1   C2   aromatic  1.444  0.020  1.444
 1IT  C12  C11  aromatic  1.398  0.020  1.398
 1IT  C11  C10  aromatic  1.388  0.020  1.388
 1IT  C10  C9   aromatic  1.382  0.020  1.382
 1IT  C9   O8   aromatic  1.360  0.020  1.360
 1IT  O8   C7   aromatic  1.360  0.020  1.360
 1IT  C7   C2   aromatic  1.397  0.020  1.397
 1IT  C7   C6   aromatic  1.382  0.020  1.382
 1IT  C2   C3   aromatic  1.391  0.020  1.391
 1IT  C6   C5   aromatic  1.388  0.020  1.388
 1IT  C5   C4   aromatic  1.398  0.020  1.398
 1IT  C4   C3   aromatic  1.386  0.020  1.386
 1IT  C13  H13  single    0.930  0.020  1.080
 1IT  C12  H12  single    0.930  0.020  1.080
 1IT  C11  H11  single    0.930  0.020  1.080
 1IT  C10  H10  single    0.930  0.020  1.080
 1IT  C6   H6   single    0.930  0.020  1.080
 1IT  C3   H3   single    0.930  0.020  1.080
 1IT  C5   H5   single    0.930  0.020  1.080
 1IT  C4   H4   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
 1IT  H13  C13  C12  120.69  3.000
 1IT  H13  C13  C1   120.97  3.000
 1IT  C12  C13  C1   118.34  3.000
 1IT  C2   C1   C9   105.29  3.000
 1IT  C2   C1   C13  135.23  3.000
 1IT  C9   C1   C13  119.48  3.000
 1IT  H12  C12  C11  119.35  3.000
 1IT  H12  C12  C13  119.65  3.000
 1IT  C11  C12  C13  121.01  3.000
 1IT  H11  C11  C10  119.17  3.000
 1IT  H11  C11  C12  119.33  3.000
 1IT  C10  C11  C12  121.51  3.000
 1IT  H10  C10  C9   121.81  3.000
 1IT  H10  C10  C11  121.66  3.000
 1IT  C9   C10  C11  116.53  3.000
 1IT  O8   C9   C10  125.43  3.000
 1IT  O8   C9   C1   111.43  3.000
 1IT  C10  C9   C1   123.15  3.000
 1IT  C7   O8   C9   106.58  3.000
 1IT  C6   C7   C2   123.16  3.000
 1IT  C6   C7   O8   125.42  3.000
 1IT  C2   C7   O8   111.42  3.000
 1IT  C3   C2   C7   119.47  3.000
 1IT  C3   C2   C1   135.25  3.000
 1IT  C7   C2   C1   105.29  3.000
 1IT  H6   C6   C5   121.67  3.000
 1IT  H6   C6   C7   121.81  3.000
 1IT  C5   C6   C7   116.51  3.000
 1IT  H5   C5   C4   119.34  3.000
 1IT  H5   C5   C6   119.15  3.000
 1IT  C4   C5   C6   121.51  3.000
 1IT  H4   C4   C3   119.65  3.000
 1IT  H4   C4   C5   119.33  3.000
 1IT  C3   C4   C5   121.01  3.000
 1IT  H3   C3   C4   120.68  3.000
 1IT  H3   C3   C2   120.98  3.000
 1IT  C4   C3   C2   118.34  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
 1IT  CONST_01  C10  C9   C1   C13    0.00  0.0  0
 1IT  CONST_02  O8   C9   C1   C13  180.00  0.0  0
 1IT  CONST_03  C7   C2   C1   C13  180.00  0.0  0
 1IT  CONST_04  C3   C2   C1   C13    0.00  0.0  0
 1IT  CONST_05  C10  C11  C12  C13    0.00  0.0  0
 1IT  CONST_06  C11  C12  C13  C1     0.00  0.0  0
 1IT  CONST_07  C11  C10  C9   C1     0.00  0.0  0
 1IT  CONST_08  C7   O8   C9   C1     0.00  0.0  0
 1IT  CONST_09  O8   C7   C2   C1     0.00  0.0  0
 1IT  CONST_10  C6   C7   C2   C1   180.00  0.0  0
 1IT  CONST_11  C4   C3   C2   C1   180.00  0.0  0
 1IT  CONST_12  C9   C1   C13  C12    0.00  0.0  0
 1IT  CONST_13  C2   C1   C13  C12  180.00  0.0  0
 1IT  CONST_14  C9   C10  C11  C12    0.00  0.0  0
 1IT  CONST_15  O8   C9   C10  C11  180.00  0.0  0
 1IT  CONST_16  C2   C1   C9   C10  180.00  0.0  0
 1IT  CONST_17  C7   O8   C9   C10  180.00  0.0  0
 1IT  CONST_18  C7   C2   C1   C9     0.00  0.0  0
 1IT  CONST_19  C3   C2   C1   C9   180.00  0.0  0
 1IT  CONST_20  C2   C7   O8   C9     0.00  0.0  0
 1IT  CONST_21  C6   C7   O8   C9   180.00  0.0  0
 1IT  CONST_22  C2   C1   C9   O8     0.00  0.0  0
 1IT  CONST_23  C3   C2   C7   O8   180.00  0.0  0
 1IT  CONST_24  C5   C6   C7   O8   180.00  0.0  0
 1IT  CONST_25  C4   C3   C2   C7     0.00  0.0  0
 1IT  CONST_26  C4   C5   C6   C7     0.00  0.0  0
 1IT  CONST_27  C5   C6   C7   C2     0.00  0.0  0
 1IT  CONST_28  C5   C4   C3   C2     0.00  0.0  0
 1IT  CONST_29  C3   C2   C7   C6     0.00  0.0  0
 1IT  CONST_30  C3   C4   C5   C6     0.00  0.0  0
 1IT  CONST_31  H11  C11  C12  C13  180.00  0.0  0
 1IT  CONST_32  H12  C12  C13  C1   180.00  0.0  0
 1IT  CONST_33  H10  C10  C9   C1   180.00  0.0  0
 1IT  CONST_34  H3   C3   C2   C1     0.00  0.0  0
 1IT  CONST_35  H13  C13  C12  C11  180.00  0.0  0
 1IT  CONST_36  H6   C6   C7   O8     0.00  0.0  0
 1IT  CONST_37  H5   C5   C6   C7   180.00  0.0  0
 1IT  CONST_38  H4   C4   C3   C2   180.00  0.0  0

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
 1IT  plan-1  C13  0.020
 1IT  plan-1  C1   0.020
 1IT  plan-1  C12  0.020
 1IT  plan-1  C11  0.020
 1IT  plan-1  C10  0.020
 1IT  plan-1  C9   0.020
 1IT  plan-1  O8   0.020
 1IT  plan-1  C7   0.020
 1IT  plan-1  C2   0.020
 1IT  plan-1  C6   0.020
 1IT  plan-1  C5   0.020
 1IT  plan-1  C4   0.020
 1IT  plan-1  C3   0.020
 1IT  plan-1  H13  0.020
 1IT  plan-1  H12  0.020
 1IT  plan-1  H11  0.020
 1IT  plan-1  H10  0.020
 1IT  plan-1  H6   0.020
 1IT  plan-1  H3   0.020
 1IT  plan-1  H5   0.020
 1IT  plan-1  H4   0.020

