# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Sun Apr 19 22:33:54 2020
#   Inital geometry file: a 24 line input string
#   Ligand name: acetonitrile
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CC#N
#
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
 CCN  CCN  'acetonitrile             '  ligand  6  3  .  2021-08-07  2021-08-07  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as GRAND
;

data_comp_CCN
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
 CCN  N    N  NS    0  -0.284  -1.3451   0.0126   0.0800
 CCN  C1   C  CSP   0   0.118  -0.1956  -0.0053   0.0376
 CCN  C2   C  CH3   0  -0.742   1.2520  -0.0277  -0.0175
 CCN  H21  H  HCH3  0   0.303   1.6623  -0.0723   0.9895
 CCN  H22  H  HCH3  0   0.303   1.5902  -0.8991  -0.5746
 CCN  H23  H  HCH3  0   0.303   1.6194   0.8706  -0.5095

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
 CCN  N   C1   triple  1.151  0.020  1.151
 CCN  C1  C2   single  1.449  0.020  1.449
 CCN  C2  H21  single  0.970  0.020  1.090
 CCN  C2  H22  single  0.970  0.020  1.090
 CCN  C2  H23  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
 CCN  C2   C1  N    180.00  3.000
 CCN  H23  C2  H22  108.95  3.000
 CCN  H23  C2  H21  108.96  3.000
 CCN  H22  C2  H21  108.89  3.000
 CCN  H23  C2  C1   109.98  3.000
 CCN  H22  C2  C1   110.02  3.000
 CCN  H21  C2  C1   110.01  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
 CCN  Var_01  H21  C2  C1  N  176.74  30.0  3

