# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Thu Apr 23 16:45:55 2020
#   Inital geometry file: a 24 line input string
#   Ligand name: isocyanomethane
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: C[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
 MNC  MNC  'isocyanomethane          '  ligand  6  3  .  2021-08-26  2021-08-26  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as GRAND
;

data_comp_MNC
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
 MNC  C    C  C     -1  -0.140  -1.3967   0.0121   0.0804
 MNC  N    N  N      1  -0.174  -0.2358  -0.0063   0.0369
 MNC  C1   C  CH3    0  -0.529   1.1768  -0.0276  -0.0175
 MNC  H11  H  HCH3   0   0.281   1.5822  -0.0717   0.9906
 MNC  H12  H  HCH3   0   0.281   1.5098  -0.8995  -0.5754
 MNC  H13  H  HCH3   0   0.281   1.5389   0.8718  -0.5096

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
 MNC  C   N    triple  1.162  0.020  1.162
 MNC  N   C1   single  1.414  0.020  1.414
 MNC  C1  H11  single  0.970  0.020  1.090
 MNC  C1  H12  single  0.970  0.020  1.090
 MNC  C1  H13  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
 MNC  C1   N   C    180.00  3.000
 MNC  H13  C1  H12  109.21  3.000
 MNC  H13  C1  H11  109.21  3.000
 MNC  H12  C1  H11  109.20  3.000
 MNC  H13  C1  N    109.74  3.000
 MNC  H12  C1  N    109.74  3.000
 MNC  H11  C1  N    109.72  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
 MNC  Var_01  H11  C1  N  C  143.34  30.0  3

