# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Wed Apr  1 12:35:12 2020
#   Inital geometry file: a 55 line input string
#   Ligand name: 4-iodo-3-nitrobenzamide
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: NC(=O)c1ccc(I)c(c1)[N+]([O-])=O
#
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
 33E  33E  '4-iodo-3-nitrobenzamide  '  ligand  18  13  .  2021-08-04  2021-08-04  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as GRAND
;

data_comp_33E
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
 33E  OAC  O  O      0  -0.362   0.3173  -2.8874   0.8475
 33E  NAM  N  N      1   0.331  -0.1569  -2.0488   0.1207
 33E  OAD  O  O     -1  -0.355  -1.1422  -2.2003  -0.5568
 33E  CAL  C  CR6    0   0.317   0.5326  -0.7678   0.0435
 33E  CAH  C  CR16   0  -0.276   1.9143  -0.8169  -0.0126
 33E  CAJ  C  CR6    0  -0.253  -0.1534   0.4438   0.0174
 33E  IAE  I  I      0   0.150  -2.2304   0.6390   0.1997
 33E  CAF  C  CR16   0  -0.213   0.5893   1.6139  -0.0667
 33E  CAG  C  CR16   0  -0.252   1.9725   1.5701  -0.1361
 33E  CAK  C  CR6    0  -0.038   2.6483   0.3558  -0.1039
 33E  CAI  C  C      0   0.507   4.1401   0.2378  -0.2065
 33E  OAB  O  O      0  -0.470   4.6498  -0.7949  -0.6140
 33E  NAA  N  NH2    0  -0.811   4.8420   1.3158   0.1610
 33E  H1   H  HCR6   0   0.306   2.4233  -1.7711   0.0003
 33E  H2   H  HCR6   0   0.302   0.0943   2.5746  -0.0828
 33E  H3   H  HCR6   0   0.287   2.5069   2.5059  -0.2326
 33E  H4   H  HNH2   0   0.419   4.4263   2.1014   0.6310
 33E  H5   H  HNH2   0   0.412   5.8486   1.2871   0.1312

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
 33E  OAD  NAM  single    1.205  0.020  1.205
 33E  OAB  CAI  double    1.222  0.020  1.222
 33E  NAM  OAC  double    1.207  0.020  1.207
 33E  NAM  CAL  single    1.457  0.020  1.457
 33E  CAH  CAL  aromatic  1.384  0.020  1.384
 33E  CAH  CAK  aromatic  1.386  0.020  1.386
 33E  CAL  CAJ  aromatic  1.392  0.020  1.392
 33E  CAI  CAK  single    1.500  0.020  1.500
 33E  CAI  NAA  single    1.338  0.020  1.338
 33E  CAK  CAG  aromatic  1.390  0.020  1.390
 33E  CAJ  IAE  single    2.094  0.020  2.094
 33E  CAJ  CAF  aromatic  1.388  0.020  1.388
 33E  CAG  CAF  aromatic  1.386  0.020  1.386
 33E  CAH  H1   single    0.930  0.020  1.080
 33E  CAF  H2   single    0.930  0.020  1.080
 33E  CAG  H3   single    0.930  0.020  1.080
 33E  NAA  H4   single    0.860  0.020  1.020
 33E  NAA  H5   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
 33E  CAL  NAM  OAD  117.88  3.000
 33E  CAL  NAM  OAC  117.20  3.000
 33E  OAD  NAM  OAC  124.92  3.000
 33E  CAJ  CAL  CAH  121.47  3.000
 33E  CAJ  CAL  NAM  122.20  3.000
 33E  CAH  CAL  NAM  116.33  3.000
 33E  H1   CAH  CAK  119.86  3.000
 33E  H1   CAH  CAL  120.05  3.000
 33E  CAK  CAH  CAL  120.08  3.000
 33E  CAF  CAJ  IAE  117.21  3.000
 33E  CAF  CAJ  CAL  118.09  3.000
 33E  IAE  CAJ  CAL  124.62  3.000
 33E  H2   CAF  CAG  118.98  3.000
 33E  H2   CAF  CAJ  120.33  3.000
 33E  CAG  CAF  CAJ  120.69  3.000
 33E  H3   CAG  CAK  121.17  3.000
 33E  H3   CAG  CAF  118.04  3.000
 33E  CAK  CAG  CAF  120.78  3.000
 33E  CAI  CAK  CAG  123.41  3.000
 33E  CAG  CAK  CAH  118.88  3.000
 33E  CAI  CAK  CAH  117.67  3.000
 33E  NAA  CAI  OAB  123.64  3.000
 33E  NAA  CAI  CAK  116.08  3.000
 33E  OAB  CAI  CAK  120.28  3.000
 33E  H5   NAA  H4   116.70  3.000
 33E  H5   NAA  CAI  119.54  3.000
 33E  H4   NAA  CAI  122.76  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
 33E  CONST_01  CAG  CAK  CAH  CAL    0.00   0.0  0
 33E  CONST_02  CAG  CAF  CAJ  CAL    0.00   0.0  0
 33E  CONST_03  CAF  CAJ  CAL  CAH    0.00   0.0  0
 33E  CONST_04  CAF  CAG  CAK  CAH    0.00   0.0  0
 33E  CONST_05  CAK  CAH  CAL  CAJ    0.00   0.0  0
 33E  CONST_06  CAK  CAG  CAF  CAJ    0.00   0.0  0
 33E  CONST_07  CAK  CAH  CAL  NAM  180.00   0.0  0
 33E  CONST_08  CAF  CAJ  CAL  NAM  180.00   0.0  0
 33E  CONST_09  CAI  CAK  CAH  CAL  180.00   0.0  0
 33E  CONST_10  IAE  CAJ  CAL  CAH  180.00   0.0  0
 33E  CONST_11  CAG  CAF  CAJ  IAE  180.00   0.0  0
 33E  CONST_12  CAI  CAK  CAG  CAF  180.00   0.0  0
 33E  CONST_13  H2   CAF  CAJ  CAL  180.00   0.0  0
 33E  CONST_14  H3   CAG  CAK  CAH  180.00   0.0  0
 33E  CONST_15  H1   CAH  CAL  CAJ  180.00   0.0  0
 33E  CONST_20  H4   NAA  CAI  CAK    0.00   0.0  0
 33E  CONST_21  H5   NAA  CAI  CAK  180.00   0.0  0
 33E  Var_01    OAB  CAI  CAK  CAH   22.52  30.0  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
 33E  plan-1  NAM  0.020
 33E  plan-1  CAL  0.020
 33E  plan-1  CAH  0.020
 33E  plan-1  CAJ  0.020
 33E  plan-1  IAE  0.020
 33E  plan-1  CAF  0.020
 33E  plan-1  CAG  0.020
 33E  plan-1  CAK  0.020
 33E  plan-1  CAI  0.020
 33E  plan-1  H1   0.020
 33E  plan-1  H2   0.020
 33E  plan-1  H3   0.020
 33E  plan-2  CAK  0.020
 33E  plan-2  CAI  0.020
 33E  plan-2  OAB  0.020
 33E  plan-2  NAA  0.020
 33E  plan-2  H4   0.020
 33E  plan-2  H5   0.020
 33E  plan-3  OAC  0.020
 33E  plan-3  NAM  0.020
 33E  plan-3  OAD  0.020
 33E  plan-3  CAL  0.020

