# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Tue Mar 31 17:42:00 2020
#   Inital geometry file: a 23 line input string
#   Ligand name: methanaminium
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: C[NH3+]
#
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
 3P8  3P8  'methanaminium            '  ligand  8  2  .  2021-08-04  2021-08-04  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as GRAND
;

data_comp_3P8
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
 3P8  C1  C  CH3   0  -0.528   0.7983   0.0448   0.0034
 3P8  N1  N  NT3   1  -0.758  -0.6799   0.0003   0.0094
 3P8  H1  H  HCH3  0   0.288   1.1492   0.0348   1.0291
 3P8  H2  H  HCH3  0   0.289   1.1697  -0.8238  -0.5282
 3P8  H3  H  HCH3  0   0.289   1.1166   0.9543  -0.4933
 3P8  H4  H  HNT3  0   0.473  -1.0802   0.7985   0.4997
 3P8  H5  H  HNT3  0   0.473  -1.0611   0.0066  -0.9353
 3P8  H6  H  HNT3  0   0.473  -1.0293  -0.8398   0.4680

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
 3P8  C1  N1  single  1.479  0.020  1.479
 3P8  C1  H1  single  0.970  0.020  1.090
 3P8  C1  H2  single  0.970  0.020  1.090
 3P8  C1  H3  single  0.970  0.020  1.090
 3P8  N1  H4  single  0.890  0.020  1.040
 3P8  N1  H5  single  0.890  0.020  1.040
 3P8  N1  H6  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
 3P8  H3  C1  H2  110.31  3.000
 3P8  H3  C1  H1  110.25  3.000
 3P8  H2  C1  H1  110.22  3.000
 3P8  H3  C1  N1  108.70  3.000
 3P8  H2  C1  N1  108.68  3.000
 3P8  H1  C1  N1  108.63  3.000
 3P8  H6  N1  H5  107.11  3.000
 3P8  H6  N1  H4  107.14  3.000
 3P8  H5  N1  H4  107.12  3.000
 3P8  H6  N1  C1  111.68  3.000
 3P8  H5  N1  C1  111.72  3.000
 3P8  H4  N1  C1  111.78  3.000

