# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Sat Apr 25 23:34:41 2020
#   Inital geometry file: a 56 line input string
#   Ligand name: 4-(aminomethyl)benzoic acid
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: NCc1ccc(cc1)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
 4AZ  4AZ  '4-(aminomethyl)benzoic acid'  ligand  20  11  .  2021-08-05  2021-08-05  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as GRAND
;

data_comp_4AZ
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
 4AZ  C     C  C     0   0.527   2.5418  -0.1388   0.0810
 4AZ  OXT   O  OH1   0  -0.595   3.2026   0.9831  -0.1747
 4AZ  C1    C  CR6   0  -0.097   1.0733   0.0144  -0.0272
 4AZ  N1    N  NH2   0  -0.797  -3.9335  -0.7020   0.3855
 4AZ  C2    C  CR16  0  -0.240   0.2648  -1.0764   0.2818
 4AZ  C3    C  CR16  0  -0.285  -1.1146  -0.9786   0.2006
 4AZ  C4    C  CR6   0   0.083  -1.7202   0.2115  -0.1924
 4AZ  C5    C  CR16  0  -0.282  -0.9059   1.3015  -0.4985
 4AZ  C6    C  CR16  0  -0.247   0.4721   1.2106  -0.4218
 4AZ  C7    C  CH2   0  -0.328  -3.2164   0.3456  -0.3131
 4AZ  O     O  O     0  -0.443   3.0933  -1.1738   0.3742
 4AZ  HO    H  HOH1  0   0.486   4.1555   0.8292  -0.0951
 4AZ  HN1   H  HNH2  0   0.347  -3.8703  -0.5525   1.3847
 4AZ  HN1A  H  HNH2  0   0.359  -4.9165  -0.6420   0.1558
 4AZ  H2    H  HCR6  0   0.261   0.7136  -2.0100   0.5939
 4AZ  H3    H  HCR6  0   0.257  -1.7291  -1.8330   0.4489
 4AZ  H5    H  HCR6  0   0.255  -1.3577   2.2388  -0.8010
 4AZ  H6    H  HCR6  0   0.265   1.0696   2.0774  -0.6687
 4AZ  H7    H  HCH2  0   0.252  -3.4740   0.2819  -1.3748
 4AZ  H7A   H  HCH2  0   0.222  -3.4951   1.3619  -0.0028

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
 4AZ  O    C     double    1.209  0.020  1.209
 4AZ  C    C1    single    1.480  0.020  1.480
 4AZ  C    OXT   single    1.327  0.020  1.327
 4AZ  OXT  HO    single    0.850  0.020  0.980
 4AZ  C6   C1    aromatic  1.396  0.020  1.396
 4AZ  C1   C2    aromatic  1.393  0.020  1.393
 4AZ  N1   C7    single    1.449  0.020  1.449
 4AZ  N1   HN1   single    0.890  0.020  1.040
 4AZ  N1   HN1A  single    0.890  0.020  1.040
 4AZ  C2   C3    aromatic  1.385  0.020  1.385
 4AZ  C2   H2    single    0.930  0.020  1.080
 4AZ  C4   C3    aromatic  1.392  0.020  1.392
 4AZ  C3   H3    single    0.930  0.020  1.080
 4AZ  C5   C4    aromatic  1.395  0.020  1.395
 4AZ  C4   C7    single    1.507  0.020  1.507
 4AZ  C6   C5    aromatic  1.383  0.020  1.383
 4AZ  C5   H5    single    0.930  0.020  1.080
 4AZ  C6   H6    single    0.930  0.020  1.080
 4AZ  C7   H7    single    0.970  0.020  1.090
 4AZ  C7   H7A   single    0.970  0.020  1.090

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
 4AZ  O     C    C1   123.98  3.000
 4AZ  C1    C    OXT  113.10  3.000
 4AZ  O     C    OXT  122.92  3.000
 4AZ  HO    OXT  C    109.86  3.000
 4AZ  C6    C1   C2   118.95  3.000
 4AZ  C2    C1   C    118.60  3.000
 4AZ  C6    C1   C    122.45  3.000
 4AZ  HN1A  N1   HN1  106.03  3.000
 4AZ  HN1A  N1   C7   109.19  3.000
 4AZ  HN1   N1   C7   109.77  3.000
 4AZ  H2    C2   C3   119.40  3.000
 4AZ  H2    C2   C1   119.94  3.000
 4AZ  C3    C2   C1   120.65  3.000
 4AZ  H3    C3   C4   119.55  3.000
 4AZ  H3    C3   C2   119.77  3.000
 4AZ  C4    C3   C2   120.68  3.000
 4AZ  C7    C4   C5   119.51  3.000
 4AZ  C7    C4   C3   122.05  3.000
 4AZ  C5    C4   C3   118.44  3.000
 4AZ  H5    C5   C6   119.19  3.000
 4AZ  H5    C5   C4   119.60  3.000
 4AZ  C6    C5   C4   121.21  3.000
 4AZ  H6    C6   C5   119.02  3.000
 4AZ  H6    C6   C1   120.91  3.000
 4AZ  C5    C6   C1   120.08  3.000
 4AZ  H7A   C7   H7   105.56  3.000
 4AZ  H7A   C7   C4   108.15  3.000
 4AZ  H7    C7   C4   107.83  3.000
 4AZ  H7A   C7   N1   114.02  3.000
 4AZ  H7    C7   N1   108.01  3.000
 4AZ  C4    C7   N1   112.86  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
 4AZ  CONST_01  C4   C5   C6  C1     0.00   0.0  0
 4AZ  CONST_02  C4   C3   C2  C1     0.00   0.0  0
 4AZ  CONST_03  C5   C6   C1  C2     0.00   0.0  0
 4AZ  CONST_04  C5   C4   C3  C2     0.00   0.0  0
 4AZ  CONST_05  C6   C1   C2  C3     0.00   0.0  0
 4AZ  CONST_06  C6   C5   C4  C3     0.00   0.0  0
 4AZ  CONST_07  C5   C6   C1  C    180.00   0.0  0
 4AZ  CONST_08  C3   C2   C1  C    180.00   0.0  0
 4AZ  CONST_09  C7   C4   C3  C2   180.00   0.0  0
 4AZ  CONST_10  C7   C4   C5  C6   180.00   0.0  0
 4AZ  CONST_11  H5   C5   C6  C1   180.00   0.0  0
 4AZ  CONST_12  H3   C3   C2  C1   180.00   0.0  0
 4AZ  CONST_13  H6   C6   C1  C2   180.00   0.0  0
 4AZ  CONST_14  H2   C2   C3  C4   180.00   0.0  0
 4AZ  CONST_15  HO   OXT  C   C1   180.00   0.0  0
 4AZ  Var_01    C6   C1   C   OXT    2.85  30.0  2
 4AZ  Var_02    C3   C4   C7  N1    17.48  30.0  2
 4AZ  Var_03    HN1  N1   C7  C4    72.60  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
 4AZ  plan-1  C    0.020
 4AZ  plan-1  C1   0.020
 4AZ  plan-1  C2   0.020
 4AZ  plan-1  C3   0.020
 4AZ  plan-1  C4   0.020
 4AZ  plan-1  C5   0.020
 4AZ  plan-1  C6   0.020
 4AZ  plan-1  C7   0.020
 4AZ  plan-1  H2   0.020
 4AZ  plan-1  H3   0.020
 4AZ  plan-1  H5   0.020
 4AZ  plan-1  H6   0.020
 4AZ  plan-2  C    0.020
 4AZ  plan-2  OXT  0.020
 4AZ  plan-2  C1   0.020
 4AZ  plan-2  O    0.020
 4AZ  plan-2  HO   0.020

