# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Thu Apr 30 08:26:11 2020
#   Inital geometry file: a 48 line input string
#   Ligand name: N-phenylformamide
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: O=CNc1ccccc1
#
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
 FAN  FAN  'N-phenylformamide        '  ligand  16  9  .  2021-08-09  2021-08-09  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as GRAND
;

data_comp_FAN
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
 FAN  C1   C  CR16  0  -0.246   0.8881  -0.1444   2.1873
 FAN  C2   C  CR16  0  -0.336   1.2870  -0.0813   0.8633
 FAN  C3   C  CR6   0   0.367   0.3457   0.0764  -0.1568
 FAN  C4   C  CR16  0  -0.316  -1.0069   0.1701   0.1755
 FAN  C5   C  CR16  0  -0.244  -1.3914   0.1055   1.5086
 FAN  C6   C  CR16  0  -0.271  -0.4571  -0.0511   2.5214
 FAN  C7   C  C1    0   0.244   0.1628   0.2420  -2.6331
 FAN  N1   N  NH1   0  -0.702   0.8336   0.1324  -1.4667
 FAN  O1   O  O     0  -0.464  -1.0411   0.3211  -2.7748
 FAN  H1   H  HCR6  0   0.261   1.6356  -0.2666   2.9601
 FAN  H2   H  HCR6  0   0.270   2.3400  -0.1550   0.6175
 FAN  H4   H  HCR6  0   0.281  -1.7579   0.2909  -0.5875
 FAN  H5   H  HCR6  0   0.259  -2.4441   0.1799   1.7498
 FAN  H6   H  HCR6  0   0.256  -0.7700  -0.0996   3.5559
 FAN  H7   H  H     0   0.221   0.8595   0.2514  -3.4832
 FAN  HN1  H  HNH1  0   0.420   1.8372   0.0766  -1.5589

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
 FAN  C1  C2   aromatic  1.384  0.020  1.384
 FAN  C1  C6   aromatic  1.389  0.020  1.389
 FAN  C1  H1   single    0.930  0.020  1.080
 FAN  C2  C3   aromatic  1.397  0.020  1.397
 FAN  C2  H2   single    0.930  0.020  1.080
 FAN  C3  C4   aromatic  1.396  0.020  1.396
 FAN  C3  N1   single    1.399  0.020  1.399
 FAN  C4  C5   aromatic  1.389  0.020  1.389
 FAN  C4  H4   single    0.930  0.020  1.080
 FAN  C5  C6   aromatic  1.387  0.020  1.387
 FAN  C5  H5   single    0.930  0.020  1.080
 FAN  C6  H6   single    0.930  0.020  1.080
 FAN  C7  N1   single    1.350  0.020  1.350
 FAN  C7  O1   double    1.215  0.020  1.215
 FAN  C7  H7   single    0.930  0.020  1.080
 FAN  N1  HN1  single    0.860  0.020  1.020

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
 FAN  H1   C1  C6  120.31  3.000
 FAN  H1   C1  C2  119.29  3.000
 FAN  C6   C1  C2  120.40  3.000
 FAN  H2   C2  C3  119.78  3.000
 FAN  H2   C2  C1  119.59  3.000
 FAN  C3   C2  C1  120.62  3.000
 FAN  N1   C3  C4  123.93  3.000
 FAN  N1   C3  C2  116.95  3.000
 FAN  C4   C3  C2  119.12  3.000
 FAN  H4   C4  C5  119.47  3.000
 FAN  H4   C4  C3  120.95  3.000
 FAN  C5   C4  C3  119.57  3.000
 FAN  H5   C5  C6  120.02  3.000
 FAN  H5   C5  C4  118.67  3.000
 FAN  C6   C5  C4  121.31  3.000
 FAN  H6   C6  C5  120.57  3.000
 FAN  H6   C6  C1  120.47  3.000
 FAN  C5   C6  C1  118.97  3.000
 FAN  H7   C7  O1  122.51  3.000
 FAN  H7   C7  N1  110.73  3.000
 FAN  O1   C7  N1  126.76  3.000
 FAN  HN1  N1  C7  114.81  3.000
 FAN  HN1  N1  C3  115.47  3.000
 FAN  C7   N1  C3  129.71  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
 FAN  CONST_01  C4   C3  C2  C1    0.00  0.0  0
 FAN  CONST_02  C4   C5  C6  C1    0.00  0.0  0
 FAN  CONST_03  C5   C6  C1  C2    0.00  0.0  0
 FAN  CONST_04  C5   C4  C3  C2    0.00  0.0  0
 FAN  CONST_05  C6   C1  C2  C3    0.00  0.0  0
 FAN  CONST_06  C6   C5  C4  C3    0.00  0.0  0
 FAN  CONST_07  N1   C3  C2  C1  180.00  0.0  0
 FAN  CONST_08  N1   C3  C4  C5  180.00  0.0  0
 FAN  CONST_09  H5   C5  C6  C1  180.00  0.0  0
 FAN  CONST_10  H6   C6  C1  C2  180.00  0.0  0
 FAN  CONST_11  H4   C4  C3  C2  180.00  0.0  0
 FAN  CONST_12  H1   C1  C2  C3  180.00  0.0  0
 FAN  CONST_13  H2   C2  C3  C4  180.00  0.0  0
 FAN  CONST_14  C7   N1  C3  C2  180.00  0.0  0
 FAN  CONST_15  C7   N1  C3  C4    0.00  0.0  0
 FAN  CONST_16  HN1  N1  C3  C2    0.00  0.0  0
 FAN  CONST_17  O1   C7  N1  C3    0.00  0.0  0
 FAN  CONST_18  H7   C7  N1  C3  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
 FAN  plan-1  C1   0.020
 FAN  plan-1  C2   0.020
 FAN  plan-1  C3   0.020
 FAN  plan-1  C4   0.020
 FAN  plan-1  C5   0.020
 FAN  plan-1  C6   0.020
 FAN  plan-1  N1   0.020
 FAN  plan-1  H1   0.020
 FAN  plan-1  H2   0.020
 FAN  plan-1  H4   0.020
 FAN  plan-1  H5   0.020
 FAN  plan-1  H6   0.020
 FAN  plan-2  C3   0.020
 FAN  plan-2  C7   0.020
 FAN  plan-2  N1   0.020
 FAN  plan-2  O1   0.020
 FAN  plan-2  H7   0.020
 FAN  plan-2  HN1  0.020

