# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Thu Apr  2 06:03:35 2020
#   Inital geometry file: a 54 line input string
#   Ligand name: 1-(3-aminophenyl)ethanone
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CC(=O)c1cccc(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
 3AO  3AO  1-(3-aminophenyl)ethanone  ligand  19  10  .  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_3AO
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
 3AO  CAA   C  CH3   0  -0.798   3.0874  -0.6061  -0.0201
 3AO  OAC   O  O     0  -0.398   2.1976   1.5913   0.0087
 3AO  CAD   C  CR16  0  -0.232  -1.0477  -1.8825   0.0106
 3AO  CAE   C  CR16  0  -0.318  -2.0804  -0.9626   0.0492
 3AO  CAF   C  CR16  0  -0.325   0.2770  -1.4686  -0.0018
 3AO  CAG   C  CR16  0  -0.347  -0.4752   0.8231   0.0589
 3AO  CAH   C  C     0   0.363   1.9679   0.3991   0.0035
 3AO  CAI   C  CR6   0   0.330  -1.8096   0.4129   0.0774
 3AO  CAJ   C  CR6   0  -0.019   0.5635  -0.1043   0.0211
 3AO  HAA   H  HCH3  0   0.269   4.0488  -0.0978  -0.0155
 3AO  HAAA  H  HCH3  0   0.267   3.0360  -1.2689   0.8447
 3AO  HAAB  H  HCH3  0   0.268   3.0282  -1.2345  -0.9101
 3AO  HNAB  H  HNH2  0   0.381  -3.7327   1.0242  -0.1549
 3AO  HNAA  H  HNH2  0   0.381  -2.6163   2.2646  -0.1338
 3AO  HAD   H  HCR6  0   0.259  -1.2798  -2.9394  -0.0107
 3AO  HAE   H  HCR6  0   0.264  -3.1084  -1.3061   0.0592
 3AO  HAF   H  HCR6  0   0.256   1.0634  -2.2089  -0.0322
 3AO  HAG   H  HCR6  0   0.261  -0.2481   1.8822   0.0762
 3AO  NAB   N  NH2   0  -0.861  -2.8314   1.3302   0.1743

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
 3AO  CAA  CAH   single    1.505  0.020  1.505
 3AO  NAB  CAI   single    1.377  0.020  1.377
 3AO  OAC  CAH   double    1.214  0.020  1.214
 3AO  CAD  CAE   aromatic  1.383  0.020  1.383
 3AO  CAD  CAF   aromatic  1.388  0.020  1.388
 3AO  CAE  CAI   aromatic  1.402  0.020  1.402
 3AO  CAF  CAJ   aromatic  1.394  0.020  1.394
 3AO  CAG  CAI   aromatic  1.396  0.020  1.396
 3AO  CAG  CAJ   aromatic  1.393  0.020  1.393
 3AO  CAH  CAJ   single    1.492  0.020  1.492
 3AO  CAA  HAA   single    0.970  0.020  1.090
 3AO  CAA  HAAA  single    0.970  0.020  1.090
 3AO  CAA  HAAB  single    0.970  0.020  1.090
 3AO  NAB  HNAB  single    0.890  0.020  1.040
 3AO  NAB  HNAA  single    0.890  0.020  1.040
 3AO  CAD  HAD   single    0.930  0.020  1.080
 3AO  CAE  HAE   single    0.930  0.020  1.080
 3AO  CAF  HAF   single    0.930  0.020  1.080
 3AO  CAG  HAG   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
 3AO  HAAB  CAA  HAAA  107.10  3.000
 3AO  HAAB  CAA  HAA   108.70  3.000
 3AO  HAAA  CAA  HAA   108.80  3.000
 3AO  HAAB  CAA  CAH   110.93  3.000
 3AO  HAAA  CAA  CAH   111.00  3.000
 3AO  HAA   CAA  CAH   110.21  3.000
 3AO  HAD   CAD  CAF   119.71  3.000
 3AO  HAD   CAD  CAE   119.33  3.000
 3AO  CAF   CAD  CAE   120.96  3.000
 3AO  HAE   CAE  CAI   119.59  3.000
 3AO  HAE   CAE  CAD   119.83  3.000
 3AO  CAI   CAE  CAD   120.57  3.000
 3AO  HAF   CAF  CAJ   121.43  3.000
 3AO  HAF   CAF  CAD   119.38  3.000
 3AO  CAJ   CAF  CAD   119.19  3.000
 3AO  HAG   CAG  CAJ   119.67  3.000
 3AO  HAG   CAG  CAI   119.17  3.000
 3AO  CAJ   CAG  CAI   121.16  3.000
 3AO  CAJ   CAH  OAC   120.62  3.000
 3AO  CAJ   CAH  CAA   118.36  3.000
 3AO  OAC   CAH  CAA   121.01  3.000
 3AO  CAG   CAI  CAE   118.20  3.000
 3AO  CAG   CAI  NAB   120.97  3.000
 3AO  CAE   CAI  NAB   120.78  3.000
 3AO  CAH   CAJ  CAG   118.52  3.000
 3AO  CAH   CAJ  CAF   121.56  3.000
 3AO  CAG   CAJ  CAF   119.91  3.000
 3AO  HNAA  NAB  HNAB  111.90  3.000
 3AO  HNAA  NAB  CAI   115.99  3.000
 3AO  HNAB  NAB  CAI   116.03  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
 3AO  CONST_01  CAG  CAI  CAE  CAD     0.00   0.0  0
 3AO  CONST_02  CAG  CAJ  CAF  CAD     0.00   0.0  0
 3AO  CONST_03  CAJ  CAF  CAD  CAE     0.00   0.0  0
 3AO  CONST_04  CAJ  CAG  CAI  CAE     0.00   0.0  0
 3AO  CONST_05  CAI  CAE  CAD  CAF     0.00   0.0  0
 3AO  CONST_06  CAI  CAG  CAJ  CAF     0.00   0.0  0
 3AO  CONST_07  CAD  CAE  CAI  NAB   180.00   0.0  0
 3AO  CONST_08  CAJ  CAG  CAI  NAB   180.00   0.0  0
 3AO  CONST_09  CAH  CAJ  CAF  CAD   180.00   0.0  0
 3AO  CONST_10  CAI  CAG  CAJ  CAH   180.00   0.0  0
 3AO  CONST_11  HAF  CAF  CAD  CAE   180.00   0.0  0
 3AO  CONST_12  HAG  CAG  CAI  CAE   180.00   0.0  0
 3AO  CONST_13  HAE  CAE  CAD  CAF   180.00   0.0  0
 3AO  CONST_14  HAD  CAD  CAE  CAI   180.00   0.0  0
 3AO  Var_01    CAF  CAJ  CAH  CAA    -0.86  30.0  2
 3AO  Var_02    HAA  CAA  CAH  CAJ  -179.13  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
 3AO  plan-1  CAD   0.020
 3AO  plan-1  CAE   0.020
 3AO  plan-1  CAF   0.020
 3AO  plan-1  CAG   0.020
 3AO  plan-1  CAH   0.020
 3AO  plan-1  CAI   0.020
 3AO  plan-1  CAJ   0.020
 3AO  plan-1  HAD   0.020
 3AO  plan-1  HAE   0.020
 3AO  plan-1  HAF   0.020
 3AO  plan-1  HAG   0.020
 3AO  plan-1  NAB   0.020
 3AO  plan-2  CAI   0.020
 3AO  plan-2  HNAB  0.020
 3AO  plan-2  HNAA  0.020
 3AO  plan-2  NAB   0.020
 3AO  plan-3  CAA   0.020
 3AO  plan-3  OAC   0.020
 3AO  plan-3  CAH   0.020
 3AO  plan-3  CAJ   0.020

