# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Wed Apr 29 10:24:28 2020
#   Inital geometry file: a 62 line input string
#   Ligand name: 3-(4-aminophenyl)propanoic acid
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: Nc1ccc(CCC(O)=O)cc1
#
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
 AHC  AHC  '3-(4-aminophenyl)propanoic acid'  ligand  23  12  .  2021-08-06  2021-08-06  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as GRAND
;

data_comp_AHC
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
 AHC  CA    C  CH2   0  -0.573   0.0536   0.4272  -1.8960
 AHC  C     C  C     0   0.550   0.0394   0.1418  -3.3720
 AHC  OT1   O  O     0  -0.446  -0.1170  -0.9455  -3.8699
 AHC  OT2   O  OH1   0  -0.597   0.2209   1.2468  -4.0898
 AHC  CB    C  CH2   0  -0.506  -0.1103  -0.8176  -1.0300
 AHC  CG    C  CR6   0   0.100  -0.0756  -0.4737   0.4342
 AHC  CD1   C  CR16  0  -0.309  -1.2413  -0.3630   1.1862
 AHC  CD2   C  CR16  0  -0.296   1.1301  -0.2181   1.0845
 AHC  CE1   C  CR16  0  -0.310  -1.2137  -0.0127   2.5279
 AHC  CE2   C  CR16  0  -0.310   1.1758   0.1351   2.4229
 AHC  CZ    C  CR6   0   0.281  -0.0006   0.2467   3.1732
 AHC  NH    N  NH2   0  -0.859   0.0339   0.6491   4.4956
 AHC  HA1   H  HCH2  0   0.285  -0.7399   1.1494  -1.6802
 AHC  HA2   H  HCH2  0   0.282   0.9894   0.9403  -1.6559
 AHC  HO2   H  HOH1  0   0.478   0.2034   1.0337  -5.0346
 AHC  HB1   H  HCH2  0   0.246   0.6823  -1.5324  -1.2635
 AHC  HB2   H  HCH2  0   0.247  -1.0549  -1.3084  -1.2717
 AHC  HD1   H  HCR6  0   0.242  -2.1992  -0.5614   0.7185
 AHC  HD2   H  HCR6  0   0.242   2.0618  -0.3026   0.5354
 AHC  HE1   H  HCR6  0   0.251  -2.1421   0.0609   3.0830
 AHC  HE2   H  HCR6  0   0.252   2.1327   0.3246   2.8957
 AHC  HNH1  H  HNH2  0   0.375   0.9013   0.4662   4.9747
 AHC  HNH2  H  HNH2  0   0.375  -0.7549   0.3589   5.0515

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
 AHC  CA   C     single    1.503  0.020  1.503
 AHC  CA   CB    single    1.525  0.020  1.525
 AHC  CA   HA1   single    0.970  0.020  1.090
 AHC  CA   HA2   single    0.970  0.020  1.090
 AHC  C    OT1   double    1.206  0.020  1.206
 AHC  C    OT2   single    1.330  0.020  1.330
 AHC  OT2  HO2   single    0.850  0.020  0.980
 AHC  CB   CG    single    1.504  0.020  1.504
 AHC  CB   HB1   single    0.970  0.020  1.090
 AHC  CB   HB2   single    0.970  0.020  1.090
 AHC  CG   CD1   aromatic  1.392  0.020  1.392
 AHC  CG   CD2   aromatic  1.394  0.020  1.394
 AHC  CD1  CE1   aromatic  1.387  0.020  1.387
 AHC  CD1  HD1   single    0.930  0.020  1.080
 AHC  CD2  CE2   aromatic  1.385  0.020  1.385
 AHC  CD2  HD2   single    0.930  0.020  1.080
 AHC  CE1  CZ    aromatic  1.398  0.020  1.398
 AHC  CE1  HE1   single    0.930  0.020  1.080
 AHC  CE2  CZ    aromatic  1.400  0.020  1.400
 AHC  CE2  HE2   single    0.930  0.020  1.080
 AHC  CZ   NH    single    1.383  0.020  1.383
 AHC  NH   HNH1  single    0.890  0.020  1.040
 AHC  NH   HNH2  single    0.890  0.020  1.040

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
 AHC  HA2   CA   HA1   105.51  3.000
 AHC  HA2   CA   CB    110.50  3.000
 AHC  HA1   CA   CB    110.40  3.000
 AHC  HA2   CA   C     108.22  3.000
 AHC  HA1   CA   C     108.18  3.000
 AHC  CB    CA   C     113.67  3.000
 AHC  OT2   C    OT1   122.95  3.000
 AHC  OT2   C    CA    111.76  3.000
 AHC  OT1   C    CA    125.28  3.000
 AHC  HO2   OT2  C     109.94  3.000
 AHC  HB2   CB   HB1   106.64  3.000
 AHC  HB2   CB   CG    109.77  3.000
 AHC  HB1   CB   CG    109.93  3.000
 AHC  HB2   CB   CA    109.53  3.000
 AHC  HB1   CB   CA    109.55  3.000
 AHC  CG    CB   CA    111.32  3.000
 AHC  CD2   CG   CD1   117.26  3.000
 AHC  CD2   CG   CB    121.07  3.000
 AHC  CD1   CG   CB    121.65  3.000
 AHC  HD1   CD1  CE1   118.75  3.000
 AHC  HD1   CD1  CG    119.50  3.000
 AHC  CE1   CD1  CG    121.75  3.000
 AHC  HD2   CD2  CE2   118.73  3.000
 AHC  HD2   CD2  CG    119.51  3.000
 AHC  CE2   CD2  CG    121.76  3.000
 AHC  HE1   CE1  CZ    119.61  3.000
 AHC  HE1   CE1  CD1   119.70  3.000
 AHC  CZ    CE1  CD1   120.70  3.000
 AHC  HE2   CE2  CZ    119.62  3.000
 AHC  HE2   CE2  CD2   119.68  3.000
 AHC  CZ    CE2  CD2   120.70  3.000
 AHC  NH    CZ   CE2   120.98  3.000
 AHC  NH    CZ   CE1   121.13  3.000
 AHC  CE2   CZ   CE1   117.84  3.000
 AHC  HNH2  NH   HNH1  111.05  3.000
 AHC  HNH2  NH   CZ    115.10  3.000
 AHC  HNH1  NH   CZ    115.05  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
 AHC  CONST_01  CZ   CE1  CD1  CG     0.00   0.0  0
 AHC  CONST_02  CZ   CE2  CD2  CG     0.00   0.0  0
 AHC  CONST_03  CE2  CD2  CG   CD1    0.00   0.0  0
 AHC  CONST_04  CE2  CZ   CE1  CD1    0.00   0.0  0
 AHC  CONST_05  CE1  CD1  CG   CD2    0.00   0.0  0
 AHC  CONST_06  CE1  CZ   CE2  CD2    0.00   0.0  0
 AHC  CONST_07  CE1  CD1  CG   CB   180.00   0.0  0
 AHC  CONST_08  CE2  CD2  CG   CB   180.00   0.0  0
 AHC  CONST_09  NH   CZ   CE1  CD1  180.00   0.0  0
 AHC  CONST_10  NH   CZ   CE2  CD2  180.00   0.0  0
 AHC  CONST_11  HE1  CE1  CD1  CG   180.00   0.0  0
 AHC  CONST_12  HE2  CE2  CD2  CG   180.00   0.0  0
 AHC  CONST_13  HD2  CD2  CG   CD1  180.00   0.0  0
 AHC  CONST_14  HD1  CD1  CG   CD2  180.00   0.0  0
 AHC  CONST_17  HO2  OT2  C    CA   180.00   0.0  0
 AHC  Var_01    CD1  CG   CB   CA   100.25  30.0  2
 AHC  Var_02    CG   CB   CA   C    179.47  30.0  3
 AHC  Var_03    CB   CA   C    OT1    1.77  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
 AHC  plan-1  CB    0.020
 AHC  plan-1  CG    0.020
 AHC  plan-1  CD1   0.020
 AHC  plan-1  CD2   0.020
 AHC  plan-1  CE1   0.020
 AHC  plan-1  CE2   0.020
 AHC  plan-1  CZ    0.020
 AHC  plan-1  NH    0.020
 AHC  plan-1  HD1   0.020
 AHC  plan-1  HD2   0.020
 AHC  plan-1  HE1   0.020
 AHC  plan-1  HE2   0.020
 AHC  plan-2  CZ    0.020
 AHC  plan-2  NH    0.020
 AHC  plan-2  HNH1  0.020
 AHC  plan-2  HNH2  0.020
 AHC  plan-3  CA    0.020
 AHC  plan-3  C     0.020
 AHC  plan-3  OT1   0.020
 AHC  plan-3  OT2   0.020
 AHC  plan-3  HO2   0.020

