# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Sat Apr 25 01:48:57 2020
#   Inital geometry file: a 27 line input string
#   Ligand name: ethanamine
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CCN
#
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
 NEH  NEH  'ethanamine               '  ligand  10  3  .  2021-08-15  2021-08-15  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as GRAND
;

data_comp_NEH
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
 NEH  N    N  NH2   0  -0.788   2.4495  -1.3231   0.7473
 NEH  CA   C  CH2   0  -0.297   1.3113  -0.9320   1.5666
 NEH  CB   C  CH3   0  -0.671   0.3923   0.1176   0.9531
 NEH  H    H  HNH2  0   0.336   2.9810  -0.4973   0.4991
 NEH  HA2  H  HCH2  0   0.215   0.7347  -1.8311   1.7972
 NEH  HA3  H  HCH2  0   0.215   1.6910  -0.5645   2.5234
 NEH  HB1  H  HCH3  0   0.217   0.9363   1.0430   0.7528
 NEH  HB2  H  HCH3  0   0.217  -0.0295  -0.2330   0.0089
 NEH  HB3  H  HCH3  0   0.218  -0.4388   0.3589   1.6183
 NEH  HN1  H  HNH2  0   0.337   2.1160  -1.7016  -0.1312

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
 NEH  N    CA   single  1.456  0.020  1.456
 NEH  N    H    single  0.860  0.020  1.020
 NEH  CA   CB   single  1.524  0.020  1.524
 NEH  CA   HA2  single  0.970  0.020  1.090
 NEH  CA   HA3  single  0.970  0.020  1.090
 NEH  CB   HB1  single  0.970  0.020  1.090
 NEH  CB   HB2  single  0.970  0.020  1.090
 NEH  CB   HB3  single  0.970  0.020  1.090
 NEH  HN1  N    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
 NEH  HN1  N   H    105.36  3.000
 NEH  HN1  N   CA   109.33  3.000
 NEH  H    N   CA   109.22  3.000
 NEH  HA3  CA  HA2  105.97  3.000
 NEH  HA3  CA  CB   109.29  3.000
 NEH  HA2  CA  CB   109.48  3.000
 NEH  HA3  CA  N    108.14  3.000
 NEH  HA2  CA  N    108.07  3.000
 NEH  CB   CA  N    115.46  3.000
 NEH  HB3  CB  HB2  107.69  3.000
 NEH  HB3  CB  HB1  107.68  3.000
 NEH  HB2  CB  HB1  107.81  3.000
 NEH  HB3  CB  CA   111.47  3.000
 NEH  HB2  CB  CA   111.10  3.000
 NEH  HB1  CB  CA   110.92  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
 NEH  Var_01  HB1  CB  CA  N   -60.25  30.0  3
 NEH  Var_02  H    N   CA  CB   55.32  30.0  3

