# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Fri Apr 24 10:46:34 2020
#   Inital geometry file: a 58 line input string
#   Ligand name: N-(3-aminophenyl)acetamide
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CC(=O)Nc1cccc(N)c1
#
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
 N3M  N3M  N-(3-aminophenyl)acetamide  ligand  21  11  .  2021-08-15  2021-08-15  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_N3M
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
 N3M  CAA   C  CH3   0  -0.789   3.7669  -1.0100  -0.0534
 N3M  OAC   O  O     0  -0.469   2.8188   1.1920  -0.0255
 N3M  CAD   C  CR16  0  -0.238  -1.4214   1.8005  -0.0398
 N3M  CAE   C  CR16  0  -0.344  -2.4940   0.9285  -0.0428
 N3M  CAF   C  CR16  0  -0.357  -0.1033   1.3600  -0.0614
 N3M  CAG   C  CR16  0  -0.438  -0.9404  -0.9045  -0.0873
 N3M  NAH   N  NH1   0  -0.732   1.4076  -0.5947  -0.1052
 N3M  CAI   C  C     0   0.500   2.6353  -0.0112  -0.0653
 N3M  CAJ   C  CR6   0   0.326  -2.2603  -0.4528  -0.0702
 N3M  CAK   C  CR6   0   0.390   0.1349  -0.0153  -0.0842
 N3M  HAA   H  HCH3  0   0.266   4.7157  -0.5048  -0.2116
 N3M  HAAA  H  HCH3  0   0.274   3.8037  -1.5202   0.9109
 N3M  HAAB  H  HCH3  0   0.264   3.6380  -1.7728  -0.8213
 N3M  HNAB  H  HNH2  0   0.379  -4.1868  -1.0144   0.2309
 N3M  HNAA  H  HNH2  0   0.379  -3.1066  -2.2840   0.1732
 N3M  HAD   H  HCR6  0   0.252  -1.6110   2.8665  -0.0187
 N3M  HAE   H  HCR6  0   0.253  -3.5092   1.3064  -0.0268
 N3M  HAF   H  HCR6  0   0.269   0.7023   2.0730  -0.0588
 N3M  HAG   H  HCR6  0   0.263  -0.7510  -1.9730  -0.1038
 N3M  HNAH  H  HNH1  0   0.415   1.4080  -1.6033  -0.1316
 N3M  NAB   N  NH2   0  -0.863  -3.3077  -1.3454  -0.1322

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
 N3M  CAA  CAI   single    1.509  0.020  1.509
 N3M  NAB  CAJ   single    1.378  0.020  1.378
 N3M  OAC  CAI   double    1.218  0.020  1.218
 N3M  CAD  CAE   aromatic  1.382  0.020  1.382
 N3M  CAD  CAF   aromatic  1.390  0.020  1.390
 N3M  CAE  CAJ   aromatic  1.401  0.020  1.401
 N3M  CAF  CAK   aromatic  1.396  0.020  1.396
 N3M  CAG  CAJ   aromatic  1.395  0.020  1.395
 N3M  CAG  CAK   aromatic  1.395  0.020  1.395
 N3M  NAH  CAI   single    1.360  0.020  1.360
 N3M  NAH  CAK   single    1.399  0.020  1.399
 N3M  CAA  HAA   single    0.970  0.020  1.090
 N3M  CAA  HAAA  single    0.970  0.020  1.090
 N3M  CAA  HAAB  single    0.970  0.020  1.090
 N3M  NAB  HNAB  single    0.890  0.020  1.040
 N3M  NAB  HNAA  single    0.890  0.020  1.040
 N3M  CAD  HAD   single    0.930  0.020  1.080
 N3M  CAE  HAE   single    0.930  0.020  1.080
 N3M  CAF  HAF   single    0.930  0.020  1.080
 N3M  CAG  HAG   single    0.930  0.020  1.080
 N3M  NAH  HNAH  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
 N3M  HAAB  CAA  HAAA  107.41  3.000
 N3M  HAAB  CAA  HAA   109.04  3.000
 N3M  HAAA  CAA  HAA   108.45  3.000
 N3M  HAAB  CAA  CAI   111.65  3.000
 N3M  HAAA  CAA  CAI   109.97  3.000
 N3M  HAA   CAA  CAI   110.23  3.000
 N3M  HAD   CAD  CAF   118.57  3.000
 N3M  HAD   CAD  CAE   119.02  3.000
 N3M  CAF   CAD  CAE   122.40  3.000
 N3M  HAE   CAE  CAJ   120.03  3.000
 N3M  HAE   CAE  CAD   120.47  3.000
 N3M  CAJ   CAE  CAD   119.50  3.000
 N3M  HAF   CAF  CAK   121.68  3.000
 N3M  HAF   CAF  CAD   120.00  3.000
 N3M  CAK   CAF  CAD   118.32  3.000
 N3M  HAG   CAG  CAK   119.53  3.000
 N3M  HAG   CAG  CAJ   118.96  3.000
 N3M  CAK   CAG  CAJ   121.51  3.000
 N3M  HNAH  NAH  CAK   114.52  3.000
 N3M  HNAH  NAH  CAI   115.43  3.000
 N3M  CAK   NAH  CAI   130.04  3.000
 N3M  NAH   CAI  OAC   124.12  3.000
 N3M  NAH   CAI  CAA   113.15  3.000
 N3M  OAC   CAI  CAA   122.72  3.000
 N3M  CAG   CAJ  CAE   118.51  3.000
 N3M  CAG   CAJ  NAB   120.59  3.000
 N3M  CAE   CAJ  NAB   120.85  3.000
 N3M  NAH   CAK  CAG   115.93  3.000
 N3M  NAH   CAK  CAF   124.31  3.000
 N3M  CAG   CAK  CAF   119.76  3.000
 N3M  HNAA  NAB  HNAB  111.79  3.000
 N3M  HNAA  NAB  CAJ   116.00  3.000
 N3M  HNAB  NAB  CAJ   115.75  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
 N3M  CONST_01  CAG   CAJ  CAE  CAD    0.00   0.0  0
 N3M  CONST_02  CAG   CAK  CAF  CAD    0.00   0.0  0
 N3M  CONST_03  CAK   CAF  CAD  CAE    0.00   0.0  0
 N3M  CONST_04  CAK   CAG  CAJ  CAE    0.00   0.0  0
 N3M  CONST_05  CAJ   CAE  CAD  CAF    0.00   0.0  0
 N3M  CONST_06  CAJ   CAG  CAK  CAF    0.00   0.0  0
 N3M  CONST_07  CAD   CAE  CAJ  NAB  180.00   0.0  0
 N3M  CONST_08  CAK   CAG  CAJ  NAB  180.00   0.0  0
 N3M  CONST_09  NAH   CAK  CAF  CAD  180.00   0.0  0
 N3M  CONST_10  CAJ   CAG  CAK  NAH  180.00   0.0  0
 N3M  CONST_11  HAF   CAF  CAD  CAE  180.00   0.0  0
 N3M  CONST_12  HAG   CAG  CAJ  CAE  180.00   0.0  0
 N3M  CONST_13  HAE   CAE  CAD  CAF  180.00   0.0  0
 N3M  CONST_14  HAD   CAD  CAE  CAJ  180.00   0.0  0
 N3M  CONST_15  CAI   NAH  CAK  CAF    0.00   0.0  0
 N3M  CONST_16  CAI   NAH  CAK  CAG  180.00   0.0  0
 N3M  CONST_19  HNAH  NAH  CAK  CAF  180.00   0.0  0
 N3M  CONST_20  CAK   NAH  CAI  CAA  180.00   0.0  0
 N3M  CONST_21  CAK   NAH  CAI  OAC    0.00   0.0  0
 N3M  Var_01    HAA   CAA  CAI  OAC  -11.61  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
 N3M  plan-1  CAD   0.020
 N3M  plan-1  CAE   0.020
 N3M  plan-1  CAF   0.020
 N3M  plan-1  CAG   0.020
 N3M  plan-1  NAH   0.020
 N3M  plan-1  CAJ   0.020
 N3M  plan-1  CAK   0.020
 N3M  plan-1  HAD   0.020
 N3M  plan-1  HAE   0.020
 N3M  plan-1  HAF   0.020
 N3M  plan-1  HAG   0.020
 N3M  plan-1  NAB   0.020
 N3M  plan-2  CAA   0.020
 N3M  plan-2  OAC   0.020
 N3M  plan-2  NAH   0.020
 N3M  plan-2  CAI   0.020
 N3M  plan-2  CAK   0.020
 N3M  plan-2  HNAH  0.020
 N3M  plan-3  CAJ   0.020
 N3M  plan-3  HNAB  0.020
 N3M  plan-3  HNAA  0.020
 N3M  plan-3  NAB   0.020

