# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Sat Apr 25 19:11:19 2020
#   Inital geometry file: a 22 line input string
#   Ligand name: nitrosomethane
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CN=O
#
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
 NSM  NSM  'nitrosomethane           '  ligand  6  3  .  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_NSM
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
 NSM  O1   O  O     0  -0.286  -1.2550   2.5161  0.6856
 NSM  N    N  N     0   0.057  -0.4188   1.9608  0.0369
 NSM  C1   C  CH3   0  -0.560   0.2040   0.8202  0.6908
 NSM  H11  H  HCH3  0   0.272   1.2789   1.0086  0.7080
 NSM  H12  H  HCH3  0   0.272   0.0504  -0.0432  0.0408
 NSM  H13  H  HCH3  0   0.245  -0.1800   0.6314  1.6929

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
 NSM  O1  N    double  1.195  0.020  1.195
 NSM  N   C1   single  1.455  0.020  1.455
 NSM  C1  H11  single  0.970  0.020  1.090
 NSM  C1  H12  single  0.970  0.020  1.090
 NSM  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
 NSM  C1   N   O1   114.82  3.000
 NSM  H13  C1  H12  111.16  3.000
 NSM  H13  C1  H11  111.26  3.000
 NSM  H12  C1  H11  106.53  3.000
 NSM  H13  C1  N    113.47  3.000
 NSM  H12  C1  N    106.99  3.000
 NSM  H11  C1  N    107.05  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
 NSM  Var_01  H11  C1  N  O1  -123.37  30.0  3

loop_
_chem_comp_plane_atom.comp_id
_chem_comp_plane_atom.plane_id
_chem_comp_plane_atom.atom_id
_chem_comp_plane_atom.dist_esd
 NSM  plan-1  O1  0.020
 NSM  plan-1  N   0.020
 NSM  plan-1  C1  0.020

