# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Fri Apr 24 21:42:22 2020
#   Inital geometry file: a 21 line input string
#   Ligand name: methanamine
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CN
#
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
 NC  NC  'methanamine              '  ligand  7  2  .  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_NC
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
 NC  N    N  NH2   0  -0.799  -1.7500  -1.0354  -0.3830
 NC  C1   C  CH3   0  -0.515  -0.6216  -0.7257   0.4812
 NC  HN   H  HNH2  0   0.342  -2.3292  -0.2122  -0.4837
 NC  H11  H  HCH3  0   0.195  -0.8842  -0.3621   1.4818
 NC  H12  H  HCH3  0   0.219   0.0034   0.0355   0.0126
 NC  H13  H  HCH3  0   0.219  -0.0013  -1.6134   0.6096
 NC  HN1  H  HNH2  0   0.341  -2.3376  -1.7248   0.0673

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
 NC  N    C1   single  1.455  0.020  1.455
 NC  N    HN   single  0.890  0.020  1.040
 NC  C1   H11  single  0.970  0.020  1.090
 NC  C1   H12  single  0.970  0.020  1.090
 NC  C1   H13  single  0.970  0.020  1.090
 NC  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
 NC  HN1  N   HN   105.45  3.000
 NC  HN1  N   C1   109.34  3.000
 NC  HN   N   C1   109.27  3.000
 NC  H13  C1  H12  107.02  3.000
 NC  H13  C1  H11  107.38  3.000
 NC  H12  C1  H11  107.32  3.000
 NC  H13  C1  N    109.75  3.000
 NC  H12  C1  N    109.75  3.000
 NC  H11  C1  N    115.27  3.000

