# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Fri Apr 17 23:27:17 2020
#   Inital geometry file: a 54 line input string
#   Ligand name: N-benzylformamide
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: O=CNCc1ccccc1
#
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
 BNF  BNF  'N-benzylformamide        '  ligand  19  10  .  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_BNF
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
 BNF  C1    C  CR16  0  -0.241  -1.1855  -0.1506   2.4737
 BNF  C2    C  CR16  0  -0.263   0.0114  -0.2612   3.1703
 BNF  C3    C  CR16  0  -0.241   1.2157  -0.0740   2.5052
 BNF  C4    C  CR16  0  -0.292   1.2221   0.2205   1.1478
 BNF  C5    C  CR6   0   0.053   0.0281   0.3360   0.4429
 BNF  C6    C  CR16  0  -0.281  -1.1756   0.1479   1.1183
 BNF  C12   C  CH2   0  -0.321   0.0327   0.6256  -1.0322
 BNF  N13   N  NH1   0  -0.585  -0.1236  -0.6086  -1.7834
 BNF  C14   C  C1    0   0.254  -0.0771  -0.6540  -3.1168
 BNF  O16   O  O     0  -0.500   0.1121   0.3101  -3.8406
 BNF  H1    H  HCR6  0   0.258  -2.1274  -0.2936   2.9874
 BNF  H2    H  HCR6  0   0.258   0.0052  -0.4876   4.2286
 BNF  H3    H  HCR6  0   0.258   2.1513  -0.1568   3.0430
 BNF  H4    H  HCR6  0   0.254   2.1644   0.3692   0.6339
 BNF  H6    H  HCR6  0   0.255  -2.1124   0.2418   0.5812
 BNF  H121  H  HCH2  0   0.258   0.9687   1.1097  -1.3180
 BNF  H122  H  HCH2  0   0.257  -0.7753   1.3183  -1.2825
 BNF  H13   H  HNH1  0   0.410  -0.3139  -1.4615  -1.2822
 BNF  H14   H  H     0   0.209  -0.2263  -1.6726  -3.5059

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
 BNF  C1   C2    aromatic  1.389  0.020  1.389
 BNF  C1   C6    aromatic  1.388  0.020  1.388
 BNF  C1   H1    single    0.930  0.020  1.080
 BNF  C2   C3    aromatic  1.388  0.020  1.388
 BNF  C2   H2    single    0.930  0.020  1.080
 BNF  C3   C4    aromatic  1.389  0.020  1.389
 BNF  C3   H3    single    0.930  0.020  1.080
 BNF  C4   C5    aromatic  1.391  0.020  1.391
 BNF  C4   H4    single    0.930  0.020  1.080
 BNF  C5   C6    aromatic  1.393  0.020  1.393
 BNF  C5   C12   single    1.503  0.020  1.503
 BNF  C6   H6    single    0.930  0.020  1.080
 BNF  C12  N13   single    1.453  0.020  1.453
 BNF  C12  H121  single    0.970  0.020  1.090
 BNF  C12  H122  single    0.970  0.020  1.090
 BNF  N13  C14   single    1.335  0.020  1.335
 BNF  N13  H13   single    0.860  0.020  1.020
 BNF  C14  O16   double    1.220  0.020  1.220
 BNF  C14  H14   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
 BNF  H1    C1   C6    119.88  3.000
 BNF  H1    C1   C2    120.08  3.000
 BNF  C6    C1   C2    120.04  3.000
 BNF  H2    C2   C3    120.11  3.000
 BNF  H2    C2   C1    120.13  3.000
 BNF  C3    C2   C1    119.76  3.000
 BNF  H3    C3   C4    119.86  3.000
 BNF  H3    C3   C2    120.09  3.000
 BNF  C4    C3   C2    120.05  3.000
 BNF  H4    C4   C5    119.64  3.000
 BNF  H4    C4   C3    119.78  3.000
 BNF  C5    C4   C3    120.58  3.000
 BNF  C12   C5   C6    120.29  3.000
 BNF  C12   C5   C4    120.70  3.000
 BNF  C6    C5   C4    118.99  3.000
 BNF  H6    C6   C5    119.66  3.000
 BNF  H6    C6   C1    119.76  3.000
 BNF  C5    C6   C1    120.58  3.000
 BNF  H122  C12  H121  107.02  3.000
 BNF  H122  C12  N13   109.89  3.000
 BNF  H121  C12  N13   109.47  3.000
 BNF  H122  C12  C5    110.15  3.000
 BNF  H121  C12  C5    110.17  3.000
 BNF  N13   C12  C5    110.08  3.000
 BNF  H13   N13  C14   118.34  3.000
 BNF  H13   N13  C12   118.83  3.000
 BNF  C14   N13  C12   122.79  3.000
 BNF  H14   C14  O16   122.86  3.000
 BNF  H14   C14  N13   112.33  3.000
 BNF  O16   C14  N13   124.81  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
 BNF  CONST_01  C4   C3   C2   C1      0.00   0.0  0
 BNF  CONST_02  C4   C5   C6   C1      0.00   0.0  0
 BNF  CONST_03  C5   C6   C1   C2      0.00   0.0  0
 BNF  CONST_04  C5   C4   C3   C2      0.00   0.0  0
 BNF  CONST_05  C6   C1   C2   C3      0.00   0.0  0
 BNF  CONST_06  C6   C5   C4   C3      0.00   0.0  0
 BNF  CONST_07  C12  C5   C6   C1    180.00   0.0  0
 BNF  CONST_08  C12  C5   C4   C3    180.00   0.0  0
 BNF  CONST_09  H3   C3   C2   C1    180.00   0.0  0
 BNF  CONST_10  H6   C6   C1   C2    180.00   0.0  0
 BNF  CONST_11  H4   C4   C3   C2    180.00   0.0  0
 BNF  CONST_12  H1   C1   C2   C3    180.00   0.0  0
 BNF  CONST_13  H2   C2   C3   C4    180.00   0.0  0
 BNF  CONST_14  O16  C14  N13  C12     0.00   0.0  0
 BNF  CONST_15  H13  N13  C14  O16   180.00   0.0  0
 BNF  Var_01    N13  C12  C5   C4     97.71  30.0  2
 BNF  Var_02    C14  N13  C12  C5   -176.06  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
 BNF  plan-1  C1   0.020
 BNF  plan-1  C2   0.020
 BNF  plan-1  C3   0.020
 BNF  plan-1  C4   0.020
 BNF  plan-1  C5   0.020
 BNF  plan-1  C6   0.020
 BNF  plan-1  C12  0.020
 BNF  plan-1  H1   0.020
 BNF  plan-1  H2   0.020
 BNF  plan-1  H3   0.020
 BNF  plan-1  H4   0.020
 BNF  plan-1  H6   0.020
 BNF  plan-2  C12  0.020
 BNF  plan-2  N13  0.020
 BNF  plan-2  C14  0.020
 BNF  plan-2  O16  0.020
 BNF  plan-2  H13  0.020
 BNF  plan-2  H14  0.020

