# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Thu Apr  2 21:47:14 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  19  11  .  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_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   0.391   2.5937  -0.0942  -0.0057
 4AZ  OXT   O  OC     0  -0.596   3.2394   0.9489  -0.2275
 4AZ  C1    C  C      0  -0.113   1.0777   0.0098  -0.0863
 4AZ  N1    N  NH2    0  -0.795  -3.9359  -0.6158   0.5266
 4AZ  C2    C  C1     0  -0.276   0.2666  -1.0857   0.1973
 4AZ  C3    C  C1     0  -0.285  -1.1171  -0.9948   0.1331
 4AZ  C4    C  C      0   0.071  -1.7359   0.2012  -0.2208
 4AZ  C5    C  C1     0  -0.294  -0.9258   1.2999  -0.5014
 4AZ  C6    C  C1     0  -0.277   0.4564   1.2059  -0.4382
 4AZ  C7    C  CH2    0  -0.329  -3.2350   0.3222  -0.3317
 4AZ  O     O  O     -1  -0.596   3.0640  -1.2136   0.2777
 4AZ  HN1   H  HNH2   0   0.343  -3.7983  -0.3579   1.4960
 4AZ  HN1A  H  HNH2   0   0.354  -4.9304  -0.5413   0.3567
 4AZ  H2    H  H      0   0.237   0.7254  -2.0246   0.4786
 4AZ  H3    H  H      0   0.239  -1.7245  -1.8598   0.3670
 4AZ  H5    H  H      0   0.237  -1.3841   2.2452  -0.7711
 4AZ  H6    H  H      0   0.238   1.0613   2.0758  -0.6592
 4AZ  H7    H  HCH2   0   0.240  -3.5243   0.1059  -1.3650
 4AZ  H7A   H  HCH2   0   0.211  -3.5111   1.3720  -0.1610

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     deloc     1.247  0.020  1.247
 4AZ  C   C1    single    1.522  0.020  1.522
 4AZ  C   OXT   deloc     1.247  0.020  1.247
 4AZ  C6  C1    aromatic  1.393  0.020  1.393
 4AZ  C1  C2    aromatic  1.392  0.020  1.392
 4AZ  N1  C7    single    1.452  0.020  1.452
 4AZ  N1  HN1   single    0.890  0.020  1.040
 4AZ  N1  HN1A  single    0.890  0.020  1.040
 4AZ  C2  C3    aromatic  1.388  0.020  1.388
 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  1.394  0.020  1.394
 4AZ  C4  C7    single    1.508  0.020  1.508
 4AZ  C6  C5    aromatic  1.387  0.020  1.387
 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   116.69  3.000
 4AZ  C1    C   OXT  116.70  3.000
 4AZ  O     C   OXT  126.61  3.000
 4AZ  C6    C1  C2   117.85  3.000
 4AZ  C2    C1  C    121.05  3.000
 4AZ  C6    C1  C    121.09  3.000
 4AZ  HN1A  N1  HN1  106.00  3.000
 4AZ  HN1A  N1  C7   109.13  3.000
 4AZ  HN1   N1  C7   109.62  3.000
 4AZ  H2    C2  C3   119.43  3.000
 4AZ  H2    C2  C1   119.25  3.000
 4AZ  C3    C2  C1   121.32  3.000
 4AZ  H3    C3  C4   119.47  3.000
 4AZ  H3    C3  C2   119.80  3.000
 4AZ  C4    C3  C2   120.73  3.000
 4AZ  C7    C4  C5   119.99  3.000
 4AZ  C7    C4  C3   121.96  3.000
 4AZ  C5    C4  C3   118.04  3.000
 4AZ  H5    C5  C6   119.44  3.000
 4AZ  H5    C5  C4   119.45  3.000
 4AZ  C6    C5  C4   121.12  3.000
 4AZ  H6    C6  C5   119.56  3.000
 4AZ  H6    C6  C1   119.49  3.000
 4AZ  C5    C6  C1   120.95  3.000
 4AZ  H7A   C7  H7   105.60  3.000
 4AZ  H7A   C7  C4   108.36  3.000
 4AZ  H7    C7  C4   108.44  3.000
 4AZ  H7A   C7  N1   113.83  3.000
 4AZ  H7    C7  N1   107.63  3.000
 4AZ  C4    C7  N1   112.62  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  Var_01    C6   C1  C   OXT    2.20  30.0  2
 4AZ  Var_02    C3   C4  C7  N1    27.55  30.0  2
 4AZ  Var_03    HN1  N1  C7  C4    68.81  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

