# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Mon Apr 27 19:20:50 2020
#   Inital geometry file: a 33 line input string
#   Ligand name: N-methylidyneethanaminium
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CC[N+]#C
#
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
 ENC  ENC  N-methylidyneethanaminium  ligand  10  4  .  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_ENC
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
 ENC  C    C  CSP1  0   0.164  -1.7292   0.2175  -0.0105
 ENC  N    N  N     1  -0.070  -0.6688  -0.1779   0.0011
 ENC  C1   C  CH2   0  -0.347   0.6765  -0.6555   0.0228
 ENC  C2   C  CH3   0  -0.674   1.6622   0.4975   0.0371
 ENC  H    H  H     0   0.469  -2.7381   0.5889  -0.0171
 ENC  H11  H  HCH2  0   0.329   0.7860  -1.2839  -0.8594
 ENC  H12  H  HCH2  0   0.329   0.7568  -1.2825   0.9091
 ENC  H21  H  HCH3  0   0.263   1.5646   1.1137  -0.8539
 ENC  H22  H  HCH3  0   0.263   1.5357   1.1172   0.9219
 ENC  H23  H  HCH3  0   0.274   2.6641   0.0740   0.0542

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
 ENC  C   N    triple  1.132  0.020  1.132
 ENC  C   H    single  0.913  0.020  1.066
 ENC  N   C1   single  1.428  0.020  1.428
 ENC  C1  C2   single  1.517  0.020  1.517
 ENC  C1  H11  single  0.939  0.020  1.096
 ENC  C1  H12  single  0.939  0.020  1.096
 ENC  C2  H21  single  0.939  0.020  1.096
 ENC  C2  H22  single  0.939  0.020  1.096
 ENC  C2  H23  single  0.939  0.020  1.096

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
 ENC  H    C   N    180.00  3.000
 ENC  C1   N   C    180.00  3.000
 ENC  H12  C1  H11  108.65  3.000
 ENC  H12  C1  C2   112.47  3.000
 ENC  H11  C1  C2   112.40  3.000
 ENC  H12  C1  N    105.93  3.000
 ENC  H11  C1  N    105.99  3.000
 ENC  C2   C1  N    110.99  3.000
 ENC  H23  C2  H22  108.43  3.000
 ENC  H23  C2  H21  108.42  3.000
 ENC  H22  C2  H21  109.46  3.000
 ENC  H23  C2  C1   107.62  3.000
 ENC  H22  C2  C1   111.42  3.000
 ENC  H21  C2  C1   111.38  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
 ENC  Var_01  C2   C1  N   C  -17.25  30.0  3
 ENC  Var_02  H21  C2  C1  N  -61.33  30.0  3

