# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Tue Apr 14 06:46:09 2020
#   Inital geometry file: a 47 line input string
#   Ligand name: 1-phenylmethanamine
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: NCc1ccccc1
#
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
 ABN  ABN  '1-phenylmethanamine      '  ligand  17  8  .  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_ABN
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
 ABN  N    N  NH2   0  -0.795   0.6397  -0.3487   2.7266
 ABN  C    C  CH2   0  -0.330  -0.2878   0.4529   1.9494
 ABN  C1   C  CR6   0   0.081  -0.1729   0.1954   0.4669
 ABN  C2   C  CR16  0  -0.304  -1.2734   0.4026  -0.3625
 ABN  C3   C  CR16  0  -0.243  -1.1800   0.2151  -1.7348
 ABN  C4   C  CR16  0  -0.273   0.0205  -0.1932  -2.3019
 ABN  C5   C  CR16  0  -0.240   1.1209  -0.4114  -1.4835
 ABN  C6   C  CR16  0  -0.293   1.0248  -0.2186  -0.1110
 ABN  HN1  H  HNH2  0   0.344   0.3523  -1.3191   2.7038
 ABN  HN2  H  HNH2  0   0.355   0.5922  -0.0659   3.6967
 ABN  H1   H  HCH2  0   0.213  -1.3392   0.3273   2.2430
 ABN  H2A  H  HCH2  0   0.241  -0.0535   1.5056   2.1349
 ABN  H2   H  HCR6  0   0.245  -2.2172   0.7143   0.0704
 ABN  H3   H  HCR6  0   0.252  -2.0471   0.3824  -2.3612
 ABN  H4   H  HCR6  0   0.252   0.0958  -0.3434  -3.3712
 ABN  H5   H  HCR6  0   0.250   2.0599  -0.7352  -1.9144
 ABN  H6   H  HCR6  0   0.246   1.8849  -0.3965   0.5211

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
 ABN  N   C    single    1.452  0.020  1.452
 ABN  N   HN1  single    0.890  0.020  1.040
 ABN  N   HN2  single    0.890  0.020  1.040
 ABN  C   C1   single    1.509  0.020  1.509
 ABN  C   H1   single    0.970  0.020  1.090
 ABN  C   H2A  single    0.970  0.020  1.090
 ABN  C1  C2   aromatic  1.394  0.020  1.394
 ABN  C1  C6   aromatic  1.393  0.020  1.393
 ABN  C2  C3   aromatic  1.388  0.020  1.388
 ABN  C2  H2   single    0.930  0.020  1.080
 ABN  C3  C4   aromatic  1.389  0.020  1.389
 ABN  C3  H3   single    0.930  0.020  1.080
 ABN  C4  C5   aromatic  1.389  0.020  1.389
 ABN  C4  H4   single    0.930  0.020  1.080
 ABN  C5  C6   aromatic  1.389  0.020  1.389
 ABN  C5  H5   single    0.930  0.020  1.080
 ABN  C6  H6   single    0.930  0.020  1.080

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
 ABN  HN2  N   HN1  106.04  3.000
 ABN  HN2  N   C    109.22  3.000
 ABN  HN1  N   C    109.62  3.000
 ABN  H2A  C   H1   105.64  3.000
 ABN  H2A  C   C1   108.32  3.000
 ABN  H1   C   C1   108.42  3.000
 ABN  H2A  C   N    107.67  3.000
 ABN  H1   C   N    113.90  3.000
 ABN  C1   C   N    112.53  3.000
 ABN  C6   C1  C2   118.45  3.000
 ABN  C6   C1  C    121.59  3.000
 ABN  C2   C1  C    119.94  3.000
 ABN  H2   C2  C3   119.48  3.000
 ABN  H2   C2  C1   119.51  3.000
 ABN  C3   C2  C1   121.00  3.000
 ABN  H3   C3  C4   120.09  3.000
 ABN  H3   C3  C2   119.81  3.000
 ABN  C4   C3  C2   120.10  3.000
 ABN  H4   C4  C5   120.36  3.000
 ABN  H4   C4  C3   120.28  3.000
 ABN  C5   C4  C3   119.37  3.000
 ABN  H5   C5  C6   119.65  3.000
 ABN  H5   C5  C4   119.98  3.000
 ABN  C6   C5  C4   120.38  3.000
 ABN  H6   C6  C5   119.95  3.000
 ABN  H6   C6  C1   119.34  3.000
 ABN  C5   C6  C1   120.71  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
 ABN  CONST_01  C4   C3  C2  C1    0.00   0.0  0
 ABN  CONST_02  C4   C5  C6  C1    0.00   0.0  0
 ABN  CONST_03  C5   C6  C1  C2    0.00   0.0  0
 ABN  CONST_04  C5   C4  C3  C2    0.00   0.0  0
 ABN  CONST_05  C6   C1  C2  C3    0.00   0.0  0
 ABN  CONST_06  C6   C5  C4  C3    0.00   0.0  0
 ABN  CONST_07  C3   C2  C1  C   180.00   0.0  0
 ABN  CONST_08  C5   C6  C1  C   180.00   0.0  0
 ABN  CONST_09  H3   C3  C2  C1  180.00   0.0  0
 ABN  CONST_10  H5   C5  C6  C1  180.00   0.0  0
 ABN  CONST_11  H6   C6  C1  C2  180.00   0.0  0
 ABN  CONST_12  H4   C4  C3  C2  180.00   0.0  0
 ABN  CONST_13  H2   C2  C3  C4  180.00   0.0  0
 ABN  Var_01    C2   C1  C   N   153.16  30.0  2
 ABN  Var_02    HN1  N   C   C1  -70.33  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
 ABN  plan-1  C   0.020
 ABN  plan-1  C1  0.020
 ABN  plan-1  C2  0.020
 ABN  plan-1  C3  0.020
 ABN  plan-1  C4  0.020
 ABN  plan-1  C5  0.020
 ABN  plan-1  C6  0.020
 ABN  plan-1  H2  0.020
 ABN  plan-1  H3  0.020
 ABN  plan-1  H4  0.020
 ABN  plan-1  H5  0.020
 ABN  plan-1  H6  0.020

