# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Tue Apr 14 11:10:34 2020
#   Inital geometry file: a 31 line input string
#   Ligand name: (2E)-2-iminoethanamine
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: NCC=N
#
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
 AEM  AEM  '(2E)-2-iminoethanamine   '  ligand  10  4  .  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_AEM
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
 AEM  C1    C  C1    0  -0.020  -0.0854  -0.3181  -0.7282
 AEM  N1    N  N     0  -0.550  -0.0050   0.3471  -1.7999
 AEM  C2    C  CH2   0  -0.346   0.5532   0.1428   0.5453
 AEM  N2    N  NH2   0  -0.803  -0.3861   0.0150   1.6475
 AEM  HA    H  H     0   0.215  -0.6187  -1.2704  -0.6467
 AEM  H1    H  H     0   0.342  -0.4880  -0.1347  -2.5532
 AEM  H2C1  H  HCH2  0   0.212   0.9655   1.1479   0.3948
 AEM  H2C2  H  HCH2  0   0.246   1.4011  -0.5199   0.7457
 AEM  H2N1  H  HNH2  0   0.356   0.0985   0.1484   2.5246
 AEM  H2N2  H  HNH2  0   0.347  -1.0765   0.7523   1.5930

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
 AEM  C1  N1    double  1.264  0.020  1.264
 AEM  C1  C2    single  1.497  0.020  1.497
 AEM  C1  HA    single  0.930  0.020  1.080
 AEM  N1  H1    single  0.890  0.020  1.040
 AEM  C2  N2    single  1.454  0.020  1.454
 AEM  C2  H2C1  single  0.970  0.020  1.090
 AEM  C2  H2C2  single  0.970  0.020  1.090
 AEM  N2  H2N1  single  0.890  0.020  1.040
 AEM  N2  H2N2  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
 AEM  HA    C1  C2    114.35  3.000
 AEM  HA    C1  N1    123.51  3.000
 AEM  C2    C1  N1    122.15  3.000
 AEM  H1    N1  C1    110.42  3.000
 AEM  H2C2  C2  H2C1  106.78  3.000
 AEM  H2C2  C2  N2    107.96  3.000
 AEM  H2C1  C2  N2    115.30  3.000
 AEM  H2C2  C2  C1    107.45  3.000
 AEM  H2C1  C2  C1    109.01  3.000
 AEM  N2    C2  C1    110.01  3.000
 AEM  H2N2  N2  H2N1  106.12  3.000
 AEM  H2N2  N2  C2    109.64  3.000
 AEM  H2N1  N2  C2    109.67  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
 AEM  Var_01  N2    C2  C1  N1  133.55  30.0  3
 AEM  Var_02  H2N1  N2  C2  C1  168.76  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
 AEM  plan-1  C1  0.020
 AEM  plan-1  N1  0.020
 AEM  plan-1  C2  0.020
 AEM  plan-1  HA  0.020
 AEM  plan-1  H1  0.020

