# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Tue Apr 28 14:19:02 2020
#   Inital geometry file: a 33 line input string
#   Ligand name: N-methylethanamine
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CCNC
#
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
 ETN  ETN  'N-methylethanamine       '  ligand  13  4  .  2021-08-08  2023-02-15
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_ETN
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
 ETN  N    N  NH1   0  -0.587  -0.4523   0.0916  -0.5295
 ETN  C    C  CH3   0  -0.515   0.1301  -0.0209  -1.8503
 ETN  C1   C  CH2   0  -0.266   0.5312  -0.0493   0.5276
 ETN  C2   C  CH3   0  -0.674  -0.1146   0.0356   1.8988
 ETN  HN   H  HNH1  0   0.339  -1.1534  -0.6307  -0.4182
 ETN  H1   H  HCH3  0   0.229  -0.6510   0.0341  -2.6087
 ETN  H2   H  HCH3  0   0.219   0.8160   0.8107  -2.0253
 ETN  H3   H  HCH3  0   0.190   0.6964  -0.9490  -2.0154
 ETN  H11  H  HCH2  0   0.214   1.2634   0.7566   0.4192
 ETN  H12  H  HCH2  0   0.185   1.1013  -0.9892   0.4486
 ETN  H21  H  HCH3  0   0.227   0.6344  -0.0579   2.6851
 ETN  H22  H  HCH3  0   0.221  -0.6292   0.9879   2.0315
 ETN  H23  H  HCH3  0   0.220  -0.8444  -0.7640   2.0431

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
 ETN  N   C    single  1.448  0.020  1.448
 ETN  N   C1   single  1.451  0.020  1.451
 ETN  N   HN   single  0.890  0.020  1.040
 ETN  C   H1   single  0.970  0.020  1.090
 ETN  C   H2   single  0.970  0.020  1.090
 ETN  C   H3   single  0.970  0.020  1.090
 ETN  C1  C2   single  1.518  0.020  1.518
 ETN  C1  H11  single  0.970  0.020  1.090
 ETN  C1  H12  single  0.970  0.020  1.090
 ETN  C2  H21  single  0.970  0.020  1.090
 ETN  C2  H22  single  0.970  0.020  1.090
 ETN  C2  H23  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
 ETN  HN   N   C1   108.66  3.000
 ETN  HN   N   C    108.86  3.000
 ETN  C1   N   C    112.61  3.000
 ETN  H3   C   H2   107.17  3.000
 ETN  H3   C   H1   107.88  3.000
 ETN  H2   C   H1   107.46  3.000
 ETN  H3   C   N    114.19  3.000
 ETN  H2   C   N    109.85  3.000
 ETN  H1   C   N    110.03  3.000
 ETN  H12  C1  H11  105.95  3.000
 ETN  H12  C1  C2   109.42  3.000
 ETN  H11  C1  C2   109.45  3.000
 ETN  H12  C1  N    112.41  3.000
 ETN  H11  C1  N    108.06  3.000
 ETN  C2   C1  N    111.37  3.000
 ETN  H23  C2  H22  107.94  3.000
 ETN  H23  C2  H21  107.52  3.000
 ETN  H22  C2  H21  108.14  3.000
 ETN  H23  C2  C1   111.27  3.000
 ETN  H22  C2  C1   111.07  3.000
 ETN  H21  C2  C1   110.76  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
 ETN  Var_01  C2   C1  N   C   -178.46  30.0  3
 ETN  Var_02  H21  C2  C1  N   -179.23  30.0  3
 ETN  Var_03  H1   C   N   C1   176.79  30.0  3

