# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Thu Apr 30 15:40:48 2020
#   Inital geometry file: a 62 line input string
#   Ligand name: 4-(2-aminoethyl)-3-chlorobenzoic acid
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: NCCc1ccc(cc1Cl)C(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
 FE3  FE3  '4-(2-aminoethyl)-3-chlorobenzoic acid'  ligand  22  13  .  2021-08-09  2021-08-09  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as GRAND
;

data_comp_FE3
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
 FE3  N     N   NH2    0  -0.800  -4.5818   1.0864   0.5158
 FE3  CA    C   CH2    0  -0.268  -3.1585   0.8784   0.7309
 FE3  CB    C   CH2    0  -0.511  -2.4364   0.7422  -0.6093
 FE3  CG    C   CR6    0   0.189  -0.9604   0.5389  -0.4353
 FE3  CD1   C   CR6    0  -0.106  -0.3786  -0.7077  -0.2163
 FE3  CLD1  CL  CL     0  -0.146  -1.3790  -2.1349  -0.1819
 FE3  CD2   C   CR16   0  -0.315  -0.0947   1.6323  -0.4482
 FE3  CE1   C   CR16   0  -0.233   0.9840  -0.8687  -0.0251
 FE3  CE2   C   CR16   0  -0.266   1.2698   1.4905  -0.2559
 FE3  CZ    C   CR6    0  -0.125   1.8290   0.2345  -0.0414
 FE3  CF    C   C      0   0.403   3.3286   0.0591   0.1702
 FE3  OF1   O   O      0  -0.590   3.7304  -1.1032   0.3665
 FE3  OF2   O   OC    -1  -0.590   4.0179   1.0949   0.1272
 FE3  HN    H   HNH2   0   0.340  -4.9987   0.2282   0.1760
 FE3  H1A   H   HCH2   0   0.224  -2.7581   1.7488   1.2561
 FE3  H2A   H   HCH2   0   0.199  -2.9301   0.0060   1.3583
 FE3  H1B   H   HCH2   0   0.240  -2.8744  -0.0836  -1.1756
 FE3  H2B   H   HCH2   0   0.248  -2.6085   1.6497  -1.1911
 FE3  HD2   H   HCR6   0   0.251  -0.5098   2.6190  -0.6192
 FE3  HE1   H   HCR6   0   0.262   1.3959  -1.8552   0.1385
 FE3  HE2   H   HCR6   0   0.247   1.9090   2.3628  -0.2749
 FE3  HNA   H   HNH2   0   0.349  -5.0328   1.2746   1.4019

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
 FE3  N    HN    single    0.890  0.020  1.040
 FE3  N    CA    single    1.454  0.020  1.454
 FE3  N    HNA   single    0.890  0.020  1.040
 FE3  H2A  CA    single    0.970  0.020  1.090
 FE3  CA   H1A   single    0.970  0.020  1.090
 FE3  CA   CB    single    1.528  0.020  1.528
 FE3  CG   CB    single    1.500  0.020  1.500
 FE3  CB   H2B   single    0.970  0.020  1.090
 FE3  CB   H1B   single    0.970  0.020  1.090
 FE3  CD1  CG    aromatic  1.393  0.020  1.393
 FE3  CD2  CG    aromatic  1.395  0.020  1.395
 FE3  CE1  CD1   aromatic  1.385  0.020  1.385
 FE3  CD1  CLD1  single    1.743  0.020  1.743
 FE3  CE2  CD2   aromatic  1.385  0.020  1.385
 FE3  CD2  HD2   single    0.930  0.020  1.080
 FE3  HE1  CE1   single    0.930  0.020  1.080
 FE3  CZ   CE1   aromatic  1.390  0.020  1.390
 FE3  CZ   CE2   aromatic  1.391  0.020  1.391
 FE3  HE2  CE2   single    0.930  0.020  1.080
 FE3  CF   CZ    single    1.525  0.020  1.525
 FE3  OF1  CF    deloc     1.245  0.020  1.245
 FE3  CF   OF2   deloc     1.245  0.020  1.245

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
 FE3  HNA   N    HN    105.54  3.000
 FE3  HNA   N    CA    109.47  3.000
 FE3  HN    N    CA    109.35  3.000
 FE3  H2A   CA   H1A   106.37  3.000
 FE3  H1A   CA   CB    108.62  3.000
 FE3  H2A   CA   CB    109.37  3.000
 FE3  CB    CA   N     110.21  3.000
 FE3  H1A   CA   N     108.41  3.000
 FE3  H2A   CA   N     113.68  3.000
 FE3  H2B   CB   H1B   106.78  3.000
 FE3  H1B   CB   CG    110.61  3.000
 FE3  H2B   CB   CG    109.24  3.000
 FE3  H1B   CB   CA    109.42  3.000
 FE3  H2B   CB   CA    108.59  3.000
 FE3  CG    CB   CA    112.04  3.000
 FE3  CD2   CG   CD1   116.34  3.000
 FE3  CD2   CG   CB    120.23  3.000
 FE3  CD1   CG   CB    123.40  3.000
 FE3  CE1   CD1  CLD1  117.81  3.000
 FE3  CLD1  CD1  CG    119.74  3.000
 FE3  CE1   CD1  CG    122.45  3.000
 FE3  HD2   CD2  CE2   119.49  3.000
 FE3  HD2   CD2  CG    118.51  3.000
 FE3  CE2   CD2  CG    122.00  3.000
 FE3  HE1   CE1  CZ    119.62  3.000
 FE3  CZ    CE1  CD1   120.27  3.000
 FE3  HE1   CE1  CD1   120.11  3.000
 FE3  HE2   CE2  CZ    119.55  3.000
 FE3  HE2   CE2  CD2   119.81  3.000
 FE3  CZ    CE2  CD2   120.64  3.000
 FE3  CF    CZ   CE2   121.37  3.000
 FE3  CF    CZ   CE1   120.34  3.000
 FE3  CE2   CZ   CE1   118.29  3.000
 FE3  OF2   CF   OF1   127.11  3.000
 FE3  OF2   CF   CZ    116.37  3.000
 FE3  OF1   CF   CZ    116.52  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
 FE3  CONST_01  CZ   CE1  CD1  CG      0.00   0.0  0
 FE3  CONST_02  CZ   CE2  CD2  CG      0.00   0.0  0
 FE3  CONST_03  CE2  CD2  CG   CD1     0.00   0.0  0
 FE3  CONST_04  CE2  CZ   CE1  CD1     0.00   0.0  0
 FE3  CONST_05  CE1  CD1  CG   CD2     0.00   0.0  0
 FE3  CONST_06  CE1  CZ   CE2  CD2     0.00   0.0  0
 FE3  CONST_07  CE1  CD1  CG   CB    180.00   0.0  0
 FE3  CONST_08  CE2  CD2  CG   CB    180.00   0.0  0
 FE3  CONST_09  CF   CZ   CE1  CD1   180.00   0.0  0
 FE3  CONST_10  CD2  CG   CD1  CLD1  180.00   0.0  0
 FE3  CONST_11  CZ   CE1  CD1  CLD1  180.00   0.0  0
 FE3  CONST_12  CF   CZ   CE2  CD2   180.00   0.0  0
 FE3  CONST_13  HE1  CE1  CD1  CG    180.00   0.0  0
 FE3  CONST_14  HE2  CE2  CD2  CG    180.00   0.0  0
 FE3  CONST_15  HD2  CD2  CG   CD1   180.00   0.0  0
 FE3  Var_01    CD1  CG   CB   CA     85.01  30.0  2
 FE3  Var_02    OF1  CF   CZ   CE1    -0.71  30.0  3
 FE3  Var_03    CG   CB   CA   N     179.45  30.0  3
 FE3  Var_04    HN   N    CA   CB     70.91  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
 FE3  plan-1  CB    0.020
 FE3  plan-1  CG    0.020
 FE3  plan-1  CD1   0.020
 FE3  plan-1  CLD1  0.020
 FE3  plan-1  CD2   0.020
 FE3  plan-1  CE1   0.020
 FE3  plan-1  CE2   0.020
 FE3  plan-1  CZ    0.020
 FE3  plan-1  CF    0.020
 FE3  plan-1  HD2   0.020
 FE3  plan-1  HE1   0.020
 FE3  plan-1  HE2   0.020
 FE3  plan-2  CZ    0.020
 FE3  plan-2  CF    0.020
 FE3  plan-2  OF1   0.020
 FE3  plan-2  OF2   0.020

