# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Sat Apr 18 20:22:39 2020
#   Inital geometry file: a 43 line input string
#   Ligand name: 1-benzofuran
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: o1ccc2ccccc12
#
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
 BZF  BZF  '1-benzofuran             '  ligand  15  9  .  2021-08-06  2021-08-06  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_BZF
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
 BZF  O1   O  O     0  -0.435   1.0627  -0.0388  -1.5069
 BZF  C2   C  CR15  0   0.019  -0.0344  -0.0353  -2.3091
 BZF  C3   C  CR15  0  -0.381  -1.1803  -0.0024  -1.6013
 BZF  C3A  C  CR56  0   0.049  -0.7854   0.0167  -0.2190
 BZF  C4   C  CR16  0  -0.338  -1.4520   0.0507   1.0070
 BZF  C5   C  CR16  0  -0.264  -0.6945   0.0594   2.1652
 BZF  C6   C  CR16  0  -0.270   0.7057   0.0347   2.1191
 BZF  C7   C  CR16  0  -0.339   1.3881   0.0008   0.9131
 BZF  C7A  C  CR56  0   0.360   0.6114  -0.0074  -0.2330
 BZF  H2   H  HCR5  0   0.288   0.1570  -0.0583  -3.3701
 BZF  H3   H  HCR5  0   0.267  -2.1799   0.0069  -2.0045
 BZF  H4   H  HCR6  0   0.257  -2.5332   0.0695   1.0526
 BZF  H5   H  HCR6  0   0.256  -1.1897   0.0853   3.1272
 BZF  H6   H  HCR6  0   0.260   1.2681   0.0429   3.0434
 BZF  H7   H  HCR6  0   0.271   2.4691  -0.0181   0.8722

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
 BZF  O1   C2   aromatic  1.359  0.020  1.359
 BZF  O1   C7A  aromatic  1.352  0.020  1.352
 BZF  C2   C3   aromatic  1.347  0.020  1.347
 BZF  C2   H2   single    0.930  0.020  1.080
 BZF  C3   C3A  aromatic  1.438  0.020  1.438
 BZF  C3   H3   single    0.930  0.020  1.080
 BZF  C3A  C4   aromatic  1.396  0.020  1.396
 BZF  C3A  C7A  aromatic  1.397  0.020  1.397
 BZF  C4   C5   aromatic  1.384  0.020  1.384
 BZF  C4   H4   single    0.930  0.020  1.080
 BZF  C5   C6   aromatic  1.401  0.020  1.401
 BZF  C5   H5   single    0.930  0.020  1.080
 BZF  C6   C7   aromatic  1.386  0.020  1.386
 BZF  C6   H6   single    0.930  0.020  1.080
 BZF  C7   C7A  aromatic  1.385  0.020  1.385
 BZF  C7   H7   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
 BZF  C7A  O1   C2   106.66  3.000
 BZF  H2   C2   C3   131.94  3.000
 BZF  H2   C2   O1   115.94  3.000
 BZF  C3   C2   O1   112.12  3.000
 BZF  H3   C3   C3A  127.89  3.000
 BZF  H3   C3   C2   126.33  3.000
 BZF  C3A  C3   C2   105.78  3.000
 BZF  C7A  C3A  C4   119.12  3.000
 BZF  C7A  C3A  C3   105.35  3.000
 BZF  C4   C3A  C3   135.53  3.000
 BZF  H4   C4   C5   120.76  3.000
 BZF  H4   C4   C3A  120.96  3.000
 BZF  C5   C4   C3A  118.28  3.000
 BZF  H5   C5   C6   119.14  3.000
 BZF  H5   C5   C4   119.57  3.000
 BZF  C6   C5   C4   121.29  3.000
 BZF  H6   C6   C7   119.18  3.000
 BZF  H6   C6   C5   119.42  3.000
 BZF  C7   C6   C5   121.40  3.000
 BZF  H7   C7   C7A  121.95  3.000
 BZF  H7   C7   C6   121.68  3.000
 BZF  C7A  C7   C6   116.37  3.000
 BZF  C7   C7A  C3A  123.54  3.000
 BZF  C7   C7A  O1   126.36  3.000
 BZF  C3A  C7A  O1   110.10  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
 BZF  CONST_01  C3A  C3   C2   O1     0.00  0.0  0
 BZF  CONST_02  C3   C3A  C7A  O1     0.00  0.0  0
 BZF  CONST_03  C4   C3A  C7A  O1   180.00  0.0  0
 BZF  CONST_04  C6   C7   C7A  O1   180.00  0.0  0
 BZF  CONST_05  C3A  C7A  O1   C2     0.00  0.0  0
 BZF  CONST_06  C7   C7A  O1   C2   180.00  0.0  0
 BZF  CONST_07  C4   C3A  C3   C2   180.00  0.0  0
 BZF  CONST_08  C7A  C3A  C3   C2     0.00  0.0  0
 BZF  CONST_09  C7A  O1   C2   C3     0.00  0.0  0
 BZF  CONST_10  C5   C4   C3A  C3   180.00  0.0  0
 BZF  CONST_11  C7   C7A  C3A  C3   180.00  0.0  0
 BZF  CONST_12  C6   C5   C4   C3A    0.00  0.0  0
 BZF  CONST_13  C6   C7   C7A  C3A    0.00  0.0  0
 BZF  CONST_14  C7   C7A  C3A  C4     0.00  0.0  0
 BZF  CONST_15  C7   C6   C5   C4     0.00  0.0  0
 BZF  CONST_16  C7A  C3A  C4   C5     0.00  0.0  0
 BZF  CONST_17  C7A  C7   C6   C5     0.00  0.0  0
 BZF  CONST_18  H3   C3   C2   O1   180.00  0.0  0
 BZF  CONST_19  H7   C7   C7A  O1     0.00  0.0  0
 BZF  CONST_20  H4   C4   C3A  C3     0.00  0.0  0
 BZF  CONST_21  H2   C2   C3   C3A  180.00  0.0  0
 BZF  CONST_22  H5   C5   C4   C3A  180.00  0.0  0
 BZF  CONST_23  H6   C6   C5   C4   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
 BZF  plan-1  O1   0.020
 BZF  plan-1  C2   0.020
 BZF  plan-1  C3   0.020
 BZF  plan-1  C3A  0.020
 BZF  plan-1  C4   0.020
 BZF  plan-1  C5   0.020
 BZF  plan-1  C6   0.020
 BZF  plan-1  C7   0.020
 BZF  plan-1  C7A  0.020
 BZF  plan-1  H2   0.020
 BZF  plan-1  H3   0.020
 BZF  plan-1  H4   0.020
 BZF  plan-1  H5   0.020
 BZF  plan-1  H6   0.020
 BZF  plan-1  H7   0.020

