# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Sat Apr 25 15:07:48 2020
#   Inital geometry file: a 27 line input string
#   Ligand name: (1Z)-ethanimine
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CC=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
 E1H  E1H  '(1Z)-ethanimine          '  ligand  8  3  .  2021-08-08  2021-08-08  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as GRAND
;

data_comp_E1H
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
 E1H  N1    N  N     0  -0.554  -1.1567  -0.3209  -0.0292
 E1H  CA1   C  C1    0  -0.051  -0.1286   0.4149   0.0121
 E1H  CB1   C  CH3   0  -0.715   1.2537  -0.1657   0.0156
 E1H  HN11  H  H     0   0.341  -1.9975   0.2492  -0.0227
 E1H  HA12  H  H     0   0.228  -0.1913   1.5053   0.0477
 E1H  HB11  H  HCH3  0   0.256   1.3991  -0.8113   0.8828
 E1H  HB12  H  HCH3  0   0.255   1.4190  -0.7764  -0.8730
 E1H  HB13  H  HCH3  0   0.240   2.0110   0.6142   0.0405

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
 E1H  N1   CA1   double  1.265  0.020  1.265
 E1H  N1   HN11  single  0.890  0.020  1.040
 E1H  CA1  CB1   single  1.499  0.020  1.499
 E1H  CA1  HA12  single  0.930  0.020  1.080
 E1H  CB1  HB11  single  0.970  0.020  1.090
 E1H  CB1  HB12  single  0.970  0.020  1.090
 E1H  CB1  HB13  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
 E1H  HN11  N1   CA1   110.24  3.000
 E1H  HA12  CA1  CB1   116.05  3.000
 E1H  HA12  CA1  N1    122.34  3.000
 E1H  CB1   CA1  N1    121.61  3.000
 E1H  HB13  CB1  HB12  108.34  3.000
 E1H  HB13  CB1  HB11  108.27  3.000
 E1H  HB12  CB1  HB11  107.22  3.000
 E1H  HB13  CB1  CA1   111.37  3.000
 E1H  HB12  CB1  CA1   110.77  3.000
 E1H  HB11  CB1  CA1   110.73  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
 E1H  Var_01  HB11  CB1  CA1  N1    -60.22  30.0  3
 E1H  Var_02  HA12  CA1  N1   HN11   -0.05   0.0  2

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
 E1H  plan-1  N1    0.020
 E1H  plan-1  CA1   0.020
 E1H  plan-1  CB1   0.020
 E1H  plan-1  HN11  0.020
 E1H  plan-1  HA12  0.020

