# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Sun Apr  5 03:57:19 2020
#   Inital geometry file: a 51 line input string
#   Ligand name: 4-(aminomethyl)aniline
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: NCc1ccc(N)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
 4ZY  4ZY  '4-(aminomethyl)aniline   '  ligand  19  9  .  2021-08-04  2021-08-04  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_4ZY
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
 4ZY  N1    N  NH2   0  -0.790  -3.1688  -0.4255   0.6347
 4ZY  C1    C  CH2   0  -0.352  -2.4449   0.1699  -0.4804
 4ZY  C2    C  CR6   0   0.076  -0.9573   0.1242  -0.2547
 4ZY  C7    C  CR16  0  -0.278  -0.3076  -1.0779   0.0237
 4ZY  C6    C  CR16  0  -0.313   1.0605  -1.1325   0.2240
 4ZY  C5    C  CR6   0   0.282   1.8418   0.0291   0.1599
 4ZY  C4    C  CR16  0  -0.313   1.1953   1.2371  -0.1143
 4ZY  C3    C  CR16  0  -0.307  -0.1778   1.2738  -0.3136
 4ZY  N2    N  NH2   0  -0.860   3.1994  -0.0144   0.4162
 4ZY  H11N  H  HNH2  0   0.339  -3.0591   0.1592   1.4541
 4ZY  H12N  H  HNH2  0   0.347  -4.1595  -0.4276   0.4263
 4ZY  H11C  H  HCH2  0   0.227  -2.6980  -0.4028  -1.3779
 4ZY  H12C  H  HCH2  0   0.208  -2.7343   1.2077  -0.6949
 4ZY  H7    H  HCR6  0   0.240  -0.8850  -1.9930   0.0857
 4ZY  H3    H  HCR6  0   0.242  -0.6486   2.2278  -0.5242
 4ZY  H6    H  HCR6  0   0.250   1.5350  -2.0839   0.4360
 4ZY  H4    H  HCR6  0   0.249   1.7712   2.1541  -0.1678
 4ZY  H21N  H  HNH2  0   0.375   3.6411  -0.9025   0.2380
 4ZY  H22N  H  HNH2  0   0.375   3.7359   0.7434   0.0245

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
 4ZY  N1  C1    single    1.457  0.020  1.457
 4ZY  C1  C2    single    1.505  0.020  1.505
 4ZY  C2  C7    aromatic  1.395  0.020  1.395
 4ZY  C2  C3    aromatic  1.390  0.020  1.390
 4ZY  C7  C6    aromatic  1.384  0.020  1.384
 4ZY  C6  C5    aromatic  1.401  0.020  1.401
 4ZY  C5  C4    aromatic  1.397  0.020  1.397
 4ZY  C5  N2    single    1.382  0.020  1.382
 4ZY  C4  C3    aromatic  1.388  0.020  1.388
 4ZY  N1  H11N  single    0.890  0.020  1.040
 4ZY  N1  H12N  single    0.890  0.020  1.040
 4ZY  C1  H11C  single    0.970  0.020  1.090
 4ZY  C1  H12C  single    0.970  0.020  1.090
 4ZY  C7  H7    single    0.930  0.020  1.080
 4ZY  C3  H3    single    0.930  0.020  1.080
 4ZY  C6  H6    single    0.930  0.020  1.080
 4ZY  C4  H4    single    0.930  0.020  1.080
 4ZY  N2  H21N  single    0.890  0.020  1.040
 4ZY  N2  H22N  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
 4ZY  H12N  N1  H11N  105.89  3.000
 4ZY  H12N  N1  C1    109.24  3.000
 4ZY  H11N  N1  C1    109.24  3.000
 4ZY  H12C  C1  H11C  105.87  3.000
 4ZY  H12C  C1  C2    108.56  3.000
 4ZY  H11C  C1  C2    109.61  3.000
 4ZY  H12C  C1  N1    113.87  3.000
 4ZY  H11C  C1  N1    107.39  3.000
 4ZY  C2    C1  N1    111.34  3.000
 4ZY  C3    C2  C7    117.39  3.000
 4ZY  C3    C2  C1    121.51  3.000
 4ZY  C7    C2  C1    121.10  3.000
 4ZY  H7    C7  C6    119.02  3.000
 4ZY  H7    C7  C2    119.41  3.000
 4ZY  C6    C7  C2    121.57  3.000
 4ZY  H6    C6  C5    119.50  3.000
 4ZY  H6    C6  C7    119.72  3.000
 4ZY  C5    C6  C7    120.79  3.000
 4ZY  N2    C5  C4    121.20  3.000
 4ZY  N2    C5  C6    120.86  3.000
 4ZY  C4    C5  C6    117.88  3.000
 4ZY  H4    C4  C3    119.74  3.000
 4ZY  H4    C4  C5    119.68  3.000
 4ZY  C3    C4  C5    120.58  3.000
 4ZY  H3    C3  C4    118.72  3.000
 4ZY  H3    C3  C2    119.49  3.000
 4ZY  C4    C3  C2    121.79  3.000
 4ZY  H22N  N2  H21N  111.13  3.000
 4ZY  H22N  N2  C5    115.28  3.000
 4ZY  H21N  N2  C5    115.18  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
 4ZY  CONST_01  C5    C6  C7  C2    0.00   0.0  0
 4ZY  CONST_02  C5    C4  C3  C2    0.00   0.0  0
 4ZY  CONST_03  C4    C3  C2  C7    0.00   0.0  0
 4ZY  CONST_04  C4    C5  C6  C7    0.00   0.0  0
 4ZY  CONST_05  C3    C2  C7  C6    0.00   0.0  0
 4ZY  CONST_06  C3    C4  C5  C6    0.00   0.0  0
 4ZY  CONST_07  C6    C7  C2  C1  180.00   0.0  0
 4ZY  CONST_08  C4    C3  C2  C1  180.00   0.0  0
 4ZY  CONST_09  N2    C5  C6  C7  180.00   0.0  0
 4ZY  CONST_10  N2    C5  C4  C3  180.00   0.0  0
 4ZY  CONST_11  H6    C6  C7  C2  180.00   0.0  0
 4ZY  CONST_12  H4    C4  C3  C2  180.00   0.0  0
 4ZY  CONST_13  H3    C3  C2  C7  180.00   0.0  0
 4ZY  CONST_14  H7    C7  C6  C5  180.00   0.0  0
 4ZY  Var_01    C7    C2  C1  N1   54.64  30.0  2
 4ZY  Var_02    H11N  N1  C1  C2   67.90  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
 4ZY  plan-1  C1    0.020
 4ZY  plan-1  C2    0.020
 4ZY  plan-1  C7    0.020
 4ZY  plan-1  C6    0.020
 4ZY  plan-1  C5    0.020
 4ZY  plan-1  C4    0.020
 4ZY  plan-1  C3    0.020
 4ZY  plan-1  N2    0.020
 4ZY  plan-1  H7    0.020
 4ZY  plan-1  H3    0.020
 4ZY  plan-1  H6    0.020
 4ZY  plan-1  H4    0.020
 4ZY  plan-2  C5    0.020
 4ZY  plan-2  N2    0.020
 4ZY  plan-2  H21N  0.020
 4ZY  plan-2  H22N  0.020

