# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Thu May  7 14:04:03 2020
#   Inital geometry file: a 54 line input string
#   Ligand name: 1-(2-aminophenyl)ethanone
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CC(=O)c1ccccc1N
#
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
 VNJ  VNJ  1-(2-aminophenyl)ethanone  ligand  19  10  .  2021-08-24  2021-08-24  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_VNJ
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
 VNJ  CAH   C  CH3   0  -0.800   2.4468   1.5435  -0.0740
 VNJ  CAG   C  C     0   0.390   1.7151   0.2266   0.0158
 VNJ  OAI   O  O     0  -0.440   2.3605  -0.8118   0.0847
 VNJ  CAA   C  CR6   0  -0.120   0.2461   0.2344   0.0107
 VNJ  CAB   C  CR16  0  -0.295  -0.4456   1.4569  -0.0500
 VNJ  CAC   C  CR16  0  -0.281  -1.8189   1.5307  -0.0732
 VNJ  CAD   C  CR16  0  -0.243  -2.5511   0.3399  -0.0398
 VNJ  CAE   C  CR16  0  -0.339  -1.9164  -0.8767   0.0215
 VNJ  CAF   C  CR6   0   0.359  -0.5074  -0.9721   0.0555
 VNJ  NAJ   N  NH2   0  -0.861   0.0540  -2.1929   0.1389
 VNJ  HAH1  H  HCH3  0   0.265   2.1750   2.0870  -0.9795
 VNJ  HAH2  H  HCH3  0   0.266   2.2087   2.1902   0.7716
 VNJ  HAH3  H  HCH3  0   0.267   3.5199   1.3671  -0.0828
 VNJ  HAB   H  HCR6  0   0.263   0.1208   2.3780  -0.0808
 VNJ  HAC   H  HCR6  0   0.251  -2.3196   2.4878  -0.1197
 VNJ  HAD   H  HCR6  0   0.261  -3.6332   0.3692  -0.0611
 VNJ  HAE   H  HCR6  0   0.261  -2.4996  -1.7896   0.0488
 VNJ  HAJ1  H  HNH2  0   0.404   1.0526  -2.2933   0.0965
 VNJ  HAJ2  H  HNH2  0   0.394  -0.5212  -3.0139   0.0716

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
 VNJ  CAH  CAG   single    1.509  0.020  1.509
 VNJ  CAG  OAI   double    1.225  0.020  1.225
 VNJ  CAG  CAA   single    1.469  0.020  1.469
 VNJ  CAA  CAB   aromatic  1.406  0.020  1.406
 VNJ  CAA  CAF   aromatic  1.423  0.020  1.423
 VNJ  CAB  CAC   aromatic  1.375  0.020  1.375
 VNJ  CAC  CAD   aromatic  1.398  0.020  1.398
 VNJ  CAD  CAE   aromatic  1.374  0.020  1.374
 VNJ  CAE  CAF   aromatic  1.413  0.020  1.413
 VNJ  CAF  NAJ   single    1.346  0.020  1.346
 VNJ  CAH  HAH1  single    0.970  0.020  1.090
 VNJ  CAH  HAH2  single    0.970  0.020  1.090
 VNJ  CAH  HAH3  single    0.970  0.020  1.090
 VNJ  CAB  HAB   single    0.930  0.020  1.080
 VNJ  CAC  HAC   single    0.930  0.020  1.080
 VNJ  CAD  HAD   single    0.930  0.020  1.080
 VNJ  CAE  HAE   single    0.930  0.020  1.080
 VNJ  NAJ  HAJ1  single    0.860  0.020  1.020
 VNJ  NAJ  HAJ2  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
 VNJ  HAH3  CAH  HAH2  108.54  3.000
 VNJ  HAH3  CAH  HAH1  108.67  3.000
 VNJ  HAH2  CAH  HAH1  107.08  3.000
 VNJ  HAH3  CAH  CAG   109.71  3.000
 VNJ  HAH2  CAH  CAG   111.43  3.000
 VNJ  HAH1  CAH  CAG   111.31  3.000
 VNJ  CAA   CAG  OAI   122.12  3.000
 VNJ  CAA   CAG  CAH   118.68  3.000
 VNJ  OAI   CAG  CAH   119.20  3.000
 VNJ  CAF   CAA  CAB   118.56  3.000
 VNJ  CAF   CAA  CAG   121.66  3.000
 VNJ  CAB   CAA  CAG   119.79  3.000
 VNJ  HAB   CAB  CAC   118.46  3.000
 VNJ  HAB   CAB  CAA   118.95  3.000
 VNJ  CAC   CAB  CAA   122.59  3.000
 VNJ  HAC   CAC  CAD   120.83  3.000
 VNJ  HAC   CAC  CAB   120.70  3.000
 VNJ  CAD   CAC  CAB   118.47  3.000
 VNJ  HAD   CAD  CAE   119.12  3.000
 VNJ  HAD   CAD  CAC   119.98  3.000
 VNJ  CAE   CAD  CAC   120.89  3.000
 VNJ  HAE   CAE  CAF   118.64  3.000
 VNJ  HAE   CAE  CAD   119.91  3.000
 VNJ  CAF   CAE  CAD   121.45  3.000
 VNJ  NAJ   CAF  CAE   118.60  3.000
 VNJ  NAJ   CAF  CAA   123.36  3.000
 VNJ  CAE   CAF  CAA   118.04  3.000
 VNJ  HAJ2  NAJ  HAJ1  118.98  3.000
 VNJ  HAJ2  NAJ  CAF   119.88  3.000
 VNJ  HAJ1  NAJ  CAF   120.17  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
 VNJ  CONST_01  CAD   CAC  CAB  CAA    0.00   0.0  0
 VNJ  CONST_02  CAD   CAE  CAF  CAA    0.00   0.0  0
 VNJ  CONST_03  CAE   CAF  CAA  CAB    0.00   0.0  0
 VNJ  CONST_04  CAE   CAD  CAC  CAB    0.00   0.0  0
 VNJ  CONST_05  CAF   CAA  CAB  CAC    0.00   0.0  0
 VNJ  CONST_06  CAF   CAE  CAD  CAC    0.00   0.0  0
 VNJ  CONST_07  CAC   CAB  CAA  CAG  180.00   0.0  0
 VNJ  CONST_08  CAE   CAF  CAA  CAG  180.00   0.0  0
 VNJ  CONST_09  NAJ   CAF  CAA  CAB  180.00   0.0  0
 VNJ  CONST_10  NAJ   CAF  CAE  CAD  180.00   0.0  0
 VNJ  CONST_11  HAC   CAC  CAB  CAA  180.00   0.0  0
 VNJ  CONST_12  HAE   CAE  CAF  CAA  180.00   0.0  0
 VNJ  CONST_13  HAD   CAD  CAC  CAB  180.00   0.0  0
 VNJ  CONST_14  HAB   CAB  CAC  CAD  180.00   0.0  0
 VNJ  CONST_15  HAJ1  NAJ  CAF  CAA    0.00   0.0  0
 VNJ  CONST_16  HAJ2  NAJ  CAF  CAA  180.00   0.0  0
 VNJ  Var_01    CAB   CAA  CAG  CAH   -1.26  30.0  2
 VNJ  Var_02    HAH1  CAH  CAG  CAA  -58.32  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
 VNJ  plan-1  CAG   0.020
 VNJ  plan-1  CAA   0.020
 VNJ  plan-1  CAB   0.020
 VNJ  plan-1  CAC   0.020
 VNJ  plan-1  CAD   0.020
 VNJ  plan-1  CAE   0.020
 VNJ  plan-1  CAF   0.020
 VNJ  plan-1  NAJ   0.020
 VNJ  plan-1  HAB   0.020
 VNJ  plan-1  HAC   0.020
 VNJ  plan-1  HAD   0.020
 VNJ  plan-1  HAE   0.020
 VNJ  plan-2  CAF   0.020
 VNJ  plan-2  NAJ   0.020
 VNJ  plan-2  HAJ1  0.020
 VNJ  plan-2  HAJ2  0.020
 VNJ  plan-3  CAH   0.020
 VNJ  plan-3  CAG   0.020
 VNJ  plan-3  OAI   0.020
 VNJ  plan-3  CAA   0.020

