# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Tue Feb 15 22:00:28 2022
#
#   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
NME        NME 'methanamine              ' ligand 7 2 .
2022-02-15 2022-02-15
;
CIF prepared directly in eLBOW
;
#
data_comp_NME
#
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
NME         N      N   NH2    0  -0.800   25.5508   12.8226   23.8716
NME         C      C   CH3    0  -0.516   26.6675   12.6880   24.7938
NME         HN1    H   HNH2   0   0.341   24.6931   12.9271   24.3977
NME         HN2    H   HNH2   0   0.342   25.6517   13.6821   23.3479
NME         H1     H   HCH3   0   0.219   27.5967   12.5742   24.2341
NME         H2     H   HCH3   0   0.195   26.8049   13.5257   25.4881
NME         H3     H   HCH3   0   0.219   26.5441   11.7848   25.3924
#
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
NME   N       C     single        1.455 0.020
NME   N       HN1   single        1.012 0.020
NME   N       HN2   single        1.012 0.020
NME   C       H1    single        1.091 0.020
NME   C       H2    single        1.097 0.020
NME   C       H3    single        1.091 0.020
#
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
NME   HN2     N       HN1         105.43 3.000
NME   HN2     N       C           109.29 3.000
NME   HN1     N       C           109.32 3.000
NME   H3      C       H2          107.42 3.000
NME   H3      C       H1          106.96 3.000
NME   H2      C       H1          107.33 3.000
NME   H3      C       N           109.74 3.000
NME   H2      C       N           115.27 3.000
NME   H1      C       N           109.78 3.000
