# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Thu Apr 16 10:05:49 2020
#   Inital geometry file: a 61 line input string
#   Ligand name: N-methylidene-3-nitrobenzamide
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: [O-][N+](=O)c1cccc(c1)C(=O)N=C
#
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
 B4H  B4H  N-methylidene-3-nitrobenzamide  ligand  19  13  .  2021-08-06  2021-08-06  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as GRAND
;

data_comp_B4H
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
 B4H  OAC  O  O      0  -0.373  -2.7178  -1.7397   0.0145
 B4H  NAN  N  N      1   0.331  -2.7289  -0.5379   0.1308
 B4H  OAD  O  O     -1  -0.371  -3.7262   0.1150   0.3232
 B4H  CAL  C  CR6    0   0.282  -1.4590   0.1714   0.0323
 B4H  CAH  C  CR16   0  -0.284  -0.3027  -0.5548  -0.1836
 B4H  CAG  C  CR16   0  -0.258  -1.4469   1.5540   0.1582
 B4H  CAF  C  CR16   0  -0.234  -0.2361   2.2173   0.0613
 B4H  CAK  C  CR16   0  -0.242   0.9367   1.5095  -0.1553
 B4H  CAM  C  CR6    0  -0.059   0.9082   0.1218  -0.2745
 B4H  CAJ  C  C      0   0.498   2.1439  -0.6802  -0.4883
 B4H  OAB  O  O      0  -0.396   2.1200  -1.8787  -0.6562
 B4H  NAI  N  N      0  -0.355   3.3138   0.0515  -0.5739
 B4H  CAA  C  C2     0  -0.243   4.2121   0.0024   0.3087
 B4H  H1   H  HCR6   0   0.304  -0.3288  -1.6310  -0.2771
 B4H  H2   H  HCR6   0   0.308  -2.3571   2.1103   0.3278
 B4H  H3   H  HCR6   0   0.289  -0.2079   3.2936   0.1529
 B4H  H4   H  HCR6   0   0.282   1.8709   2.0481  -0.2366
 B4H  H6   H  H      0   0.257   4.1204  -0.5661   1.2336
 B4H  H7   H  H      0   0.264   5.1316   0.5571   0.1561

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
 B4H  OAC  NAN  double    1.207  0.020  1.207
 B4H  CAG  CAF  aromatic  1.384  0.020  1.384
 B4H  CAG  CAL  aromatic  1.388  0.020  1.388
 B4H  CAF  CAK  aromatic  1.387  0.020  1.387
 B4H  NAN  CAL  single    1.458  0.020  1.458
 B4H  NAN  OAD  single    1.207  0.020  1.207
 B4H  CAL  CAH  aromatic  1.382  0.020  1.382
 B4H  CAK  CAM  aromatic  1.393  0.020  1.393
 B4H  CAH  CAM  aromatic  1.390  0.020  1.390
 B4H  CAM  CAJ  single    1.489  0.020  1.489
 B4H  CAJ  OAB  double    1.210  0.020  1.210
 B4H  CAJ  NAI  single    1.383  0.020  1.383
 B4H  NAI  CAA  double    1.260  0.020  1.260
 B4H  CAH  H1   single    0.930  0.020  1.080
 B4H  CAG  H2   single    0.930  0.020  1.080
 B4H  CAF  H3   single    0.930  0.020  1.080
 B4H  CAK  H4   single    0.930  0.020  1.080
 B4H  CAA  H6   single    0.930  0.020  1.080
 B4H  CAA  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
 B4H  CAL  NAN  OAD  117.85  3.000
 B4H  OAD  NAN  OAC  124.13  3.000
 B4H  CAL  NAN  OAC  118.02  3.000
 B4H  CAG  CAL  CAH  122.01  3.000
 B4H  CAH  CAL  NAN  118.91  3.000
 B4H  CAG  CAL  NAN  119.08  3.000
 B4H  H1   CAH  CAM  120.01  3.000
 B4H  H1   CAH  CAL  121.10  3.000
 B4H  CAM  CAH  CAL  118.89  3.000
 B4H  H2   CAG  CAF  120.10  3.000
 B4H  H2   CAG  CAL  121.32  3.000
 B4H  CAF  CAG  CAL  118.59  3.000
 B4H  H3   CAF  CAK  119.97  3.000
 B4H  H3   CAF  CAG  119.62  3.000
 B4H  CAK  CAF  CAG  120.41  3.000
 B4H  H4   CAK  CAM  120.49  3.000
 B4H  H4   CAK  CAF  119.22  3.000
 B4H  CAM  CAK  CAF  120.30  3.000
 B4H  CAJ  CAM  CAK  122.14  3.000
 B4H  CAJ  CAM  CAH  118.05  3.000
 B4H  CAK  CAM  CAH  119.81  3.000
 B4H  NAI  CAJ  OAB  122.15  3.000
 B4H  NAI  CAJ  CAM  115.23  3.000
 B4H  OAB  CAJ  CAM  122.48  3.000
 B4H  CAA  NAI  CAJ  122.63  3.000
 B4H  H7   CAA  H6   117.23  3.000
 B4H  H7   CAA  NAI  119.07  3.000
 B4H  H6   CAA  NAI  123.70  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
 B4H  CONST_01  CAK  CAF  CAG  CAL    0.00   0.0  0
 B4H  CONST_02  CAK  CAM  CAH  CAL    0.00   0.0  0
 B4H  CONST_03  CAF  CAG  CAL  CAH    0.00   0.0  0
 B4H  CONST_04  CAF  CAK  CAM  CAH    0.00   0.0  0
 B4H  CONST_05  CAM  CAK  CAF  CAG    0.00   0.0  0
 B4H  CONST_06  CAM  CAH  CAL  CAG    0.00   0.0  0
 B4H  CONST_07  CAF  CAG  CAL  NAN  180.00   0.0  0
 B4H  CONST_08  CAM  CAH  CAL  NAN  180.00   0.0  0
 B4H  CONST_09  CAJ  CAM  CAH  CAL  180.00   0.0  0
 B4H  CONST_10  CAJ  CAM  CAK  CAF  180.00   0.0  0
 B4H  CONST_11  H3   CAF  CAG  CAL  180.00   0.0  0
 B4H  CONST_12  H2   CAG  CAL  CAH  180.00   0.0  0
 B4H  CONST_13  H4   CAK  CAM  CAH  180.00   0.0  0
 B4H  CONST_14  H1   CAH  CAL  CAG  180.00   0.0  0
 B4H  CONST_15  CAG  CAL  NAN  OAC  180.00   0.0  0
 B4H  CONST_16  CAH  CAL  NAN  OAC    0.00   0.0  0
 B4H  CONST_17  CAG  CAL  NAN  OAD    0.00   0.0  0
 B4H  CONST_18  CAH  CAL  NAN  OAD  180.00   0.0  0
 B4H  Var_01    OAB  CAJ  CAM  CAH    4.08  30.0  2
 B4H  Var_02    H6   CAA  NAI  CAJ   -3.85   0.0  2

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
 B4H  plan-1  NAN  0.020
 B4H  plan-1  CAL  0.020
 B4H  plan-1  CAH  0.020
 B4H  plan-1  CAG  0.020
 B4H  plan-1  CAF  0.020
 B4H  plan-1  CAK  0.020
 B4H  plan-1  CAM  0.020
 B4H  plan-1  CAJ  0.020
 B4H  plan-1  H1   0.020
 B4H  plan-1  H2   0.020
 B4H  plan-1  H3   0.020
 B4H  plan-1  H4   0.020
 B4H  plan-2  CAM  0.020
 B4H  plan-2  CAJ  0.020
 B4H  plan-2  OAB  0.020
 B4H  plan-2  NAI  0.020
 B4H  plan-2  CAA  0.020
 B4H  plan-2  H6   0.020
 B4H  plan-2  H7   0.020
 B4H  plan-3  OAC  0.020
 B4H  plan-3  NAN  0.020
 B4H  plan-3  OAD  0.020
 B4H  plan-3  CAL  0.020

