# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Thu Apr 16 23:15:24 2020
#   Inital geometry file: a 54 line input string
#   Ligand name: N-(4-iodobenzyl)formamide
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: Ic1ccc(CNC=O)cc1
#
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
 BAC  BAC  N-(4-iodobenzyl)formamide  ligand  19  11  .  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_BAC
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
 BAC  C1   C  C1    0   0.259  -0.7793   0.9274   5.0537
 BAC  O1   O  O     0  -0.497  -1.7652   0.2142   5.1388
 BAC  N2   N  NH1   0  -0.573   0.3488   0.6256   4.4009
 BAC  C3   C  CH2   0  -0.400   0.5657  -0.6039   3.6675
 BAC  C4   C  CR6   0   0.131   0.2821  -0.4590   2.1934
 BAC  C5   C  CR16  0  -0.294   1.3199  -0.4055   1.2713
 BAC  C6   C  CR16  0  -0.211   1.0679  -0.2515  -0.0870
 BAC  C7   C  CR6   0  -0.231  -0.2445  -0.1504  -0.5196
 BAC  I7   I  I     0   0.050  -0.6465   0.0800  -2.5724
 BAC  C8   C  CR16  0  -0.211  -1.3005  -0.2025   0.3811
 BAC  C9   C  CR16  0  -0.280  -1.0282  -0.3563   1.7318
 BAC  H1   H  H     0   0.211  -0.7229   1.9169   5.5309
 BAC  HN2  H  HNH1  0   0.410   1.0728   1.3251   4.3711
 BAC  H31  H  HCH2  0   0.272  -0.0642  -1.3801   4.1007
 BAC  H32  H  HCH2  0   0.277   1.6006  -0.9107   3.8192
 BAC  H5   H  HCR6  0   0.265   2.3468  -0.4867   1.6072
 BAC  H6   H  HCR6  0   0.280   1.8937  -0.2123  -0.7839
 BAC  H8   H  HCR6  0   0.279  -2.3262  -0.1283   0.0462
 BAC  H9   H  HCR6  0   0.264  -1.8518  -0.3990   2.4335

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
 BAC  C1  O1   double    1.220  0.020  1.220
 BAC  C1  N2   single    1.338  0.020  1.338
 BAC  C1  H1   single    0.930  0.020  1.080
 BAC  N2  C3   single    1.448  0.020  1.448
 BAC  N2  HN2  single    0.860  0.020  1.020
 BAC  C3  C4   single    1.508  0.020  1.508
 BAC  C3  H31  single    0.970  0.020  1.090
 BAC  C3  H32  single    0.970  0.020  1.090
 BAC  C4  C5   aromatic  1.389  0.020  1.389
 BAC  C4  C9   aromatic  1.393  0.020  1.393
 BAC  C5  C6   aromatic  1.390  0.020  1.390
 BAC  C5  H5   single    0.930  0.020  1.080
 BAC  C6  C7   aromatic  1.386  0.020  1.386
 BAC  C6  H6   single    0.930  0.020  1.080
 BAC  C7  I7   single    2.105  0.020  2.105
 BAC  C7  C8   aromatic  1.389  0.020  1.389
 BAC  C8  C9   aromatic  1.386  0.020  1.386
 BAC  C8  H8   single    0.930  0.020  1.080
 BAC  C9  H9   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
 BAC  H1   C1  N2   111.81  3.000
 BAC  H1   C1  O1   122.48  3.000
 BAC  N2   C1  O1   125.71  3.000
 BAC  HN2  N2  C3   117.84  3.000
 BAC  HN2  N2  C1   117.64  3.000
 BAC  C3   N2  C1   124.40  3.000
 BAC  H32  C3  H31  107.04  3.000
 BAC  H32  C3  C4   109.98  3.000
 BAC  H31  C3  C4   110.39  3.000
 BAC  H32  C3  N2   108.10  3.000
 BAC  H31  C3  N2   108.48  3.000
 BAC  C4   C3  N2   112.67  3.000
 BAC  C9   C4  C5   118.68  3.000
 BAC  C9   C4  C3   120.52  3.000
 BAC  C5   C4  C3   120.80  3.000
 BAC  H5   C5  C6   118.89  3.000
 BAC  H5   C5  C4   119.96  3.000
 BAC  C6   C5  C4   121.15  3.000
 BAC  H6   C6  C7   121.30  3.000
 BAC  H6   C6  C5   119.69  3.000
 BAC  C7   C6  C5   119.01  3.000
 BAC  C8   C7  I7   119.44  3.000
 BAC  C8   C7  C6   121.00  3.000
 BAC  I7   C7  C6   119.57  3.000
 BAC  H8   C8  C9   119.71  3.000
 BAC  H8   C8  C7   121.18  3.000
 BAC  C9   C8  C7   119.12  3.000
 BAC  H9   C9  C8   119.09  3.000
 BAC  H9   C9  C4   119.86  3.000
 BAC  C8   C9  C4   121.05  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
 BAC  CONST_01  C7   C6  C5  C4    0.00   0.0  0
 BAC  CONST_02  C7   C8  C9  C4    0.00   0.0  0
 BAC  CONST_03  C8   C9  C4  C5    0.00   0.0  0
 BAC  CONST_04  C8   C7  C6  C5    0.00   0.0  0
 BAC  CONST_05  C9   C4  C5  C6    0.00   0.0  0
 BAC  CONST_06  C9   C8  C7  C6    0.00   0.0  0
 BAC  CONST_07  C6   C5  C4  C3  180.00   0.0  0
 BAC  CONST_08  C8   C9  C4  C3  180.00   0.0  0
 BAC  CONST_09  I7   C7  C6  C5  180.00   0.0  0
 BAC  CONST_10  C9   C8  C7  I7  180.00   0.0  0
 BAC  CONST_11  H6   C6  C5  C4  180.00   0.0  0
 BAC  CONST_12  H8   C8  C9  C4  180.00   0.0  0
 BAC  CONST_13  H9   C9  C4  C5  180.00   0.0  0
 BAC  CONST_14  H5   C5  C6  C7  180.00   0.0  0
 BAC  CONST_15  C3   N2  C1  O1    0.00   0.0  0
 BAC  CONST_16  HN2  N2  C1  O1  180.00   0.0  0
 BAC  Var_01    C5   C4  C3  N2  105.97  30.0  2
 BAC  Var_02    C4   C3  N2  C1   95.95  30.0  3

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
 BAC  plan-1  C3   0.020
 BAC  plan-1  C4   0.020
 BAC  plan-1  C5   0.020
 BAC  plan-1  C6   0.020
 BAC  plan-1  C7   0.020
 BAC  plan-1  I7   0.020
 BAC  plan-1  C8   0.020
 BAC  plan-1  C9   0.020
 BAC  plan-1  H5   0.020
 BAC  plan-1  H6   0.020
 BAC  plan-1  H8   0.020
 BAC  plan-1  H9   0.020
 BAC  plan-2  C1   0.020
 BAC  plan-2  O1   0.020
 BAC  plan-2  N2   0.020
 BAC  plan-2  C3   0.020
 BAC  plan-2  H1   0.020
 BAC  plan-2  HN2  0.020

