# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Thu Apr 23 22:15:00 2020
#   Inital geometry file: a 27 line input string
#   Ligand name: N-methylmethanamine
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CNC
#
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
 DMN  DMN  'N-methylmethanamine      '  ligand  10  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_DMN
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
 DMN  N1   N  NH1   0  -0.587   0.5298  -0.0970   0.0207
 DMN  C2   C  CH3   0  -0.516  -0.2520   0.0876   1.2250
 DMN  C3   C  CH3   0  -0.516  -0.2635   0.0606  -1.1797
 DMN  HN1  H  HNH1  0   0.345   1.2816   0.5792   0.0094
 DMN  H21  H  HCH3  0   0.229   0.3915   0.0255   2.1029
 DMN  H22  H  HCH3  0   0.190  -0.7904   1.0458   1.2699
 DMN  H23  H  HCH3  0   0.219  -0.9985  -0.7054   1.3083
 DMN  H31  H  HCH3  0   0.229   0.3728  -0.0183  -2.0615
 DMN  H32  H  HCH3  0   0.219  -1.0080  -0.7364  -1.2396
 DMN  H33  H  HCH3  0   0.190  -0.8046   1.0163  -1.2391

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
 DMN  N1  C2   single  1.448  0.020  1.448
 DMN  N1  C3   single  1.447  0.020  1.447
 DMN  N1  HN1  single  0.890  0.020  1.040
 DMN  C2  H21  single  0.970  0.020  1.090
 DMN  C2  H22  single  0.970  0.020  1.090
 DMN  C2  H23  single  0.970  0.020  1.090
 DMN  C3  H31  single  0.970  0.020  1.090
 DMN  C3  H32  single  0.970  0.020  1.090
 DMN  C3  H33  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
 DMN  HN1  N1  C3   108.98  3.000
 DMN  HN1  N1  C2   109.00  3.000
 DMN  C3   N1  C2   112.34  3.000
 DMN  H23  C2  H22  107.15  3.000
 DMN  H23  C2  H21  107.50  3.000
 DMN  H22  C2  H21  107.80  3.000
 DMN  H23  C2  N1   109.87  3.000
 DMN  H22  C2  N1   114.17  3.000
 DMN  H21  C2  N1   110.11  3.000
 DMN  H33  C3  H32  107.20  3.000
 DMN  H33  C3  H31  107.84  3.000
 DMN  H32  C3  H31  107.49  3.000
 DMN  H33  C3  N1   114.15  3.000
 DMN  H32  C3  N1   109.85  3.000
 DMN  H31  C3  N1   110.07  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
 DMN  Var_01  H31  C3  N1  C2   176.16  30.0  3
 DMN  Var_02  H21  C2  N1  C3  -176.34  30.0  3

