# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Mon Apr 20 17:04:33 2020
#   Inital geometry file: a 30 line input string
#   Ligand name: propanenitrile
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CCC#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
 CNV  CNV  'propanenitrile           '  ligand  9  4  .  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_CNV
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
 CNV  NAB   N  NS    0  -0.284  -1.7979   0.2196   0.0789
 CNV  CAC   C  CSP   0   0.125  -0.7134  -0.1650   0.0574
 CNV  CAD   C  CH2   0  -0.535   0.6611  -0.6431   0.0448
 CNV  CAA   C  CH3   0  -0.659   1.6719   0.4997  -0.0177
 CNV  HAD   H  HCH2  0   0.304   0.8104  -1.2464   0.9416
 CNV  HAA1  H  HCH3  0   0.246   1.5761   1.1590   0.8429
 CNV  HAA2  H  HCH3  0   0.255   2.6789   0.0874  -0.0208
 CNV  HAA3  H  HCH3  0   0.246   1.5441   1.0914  -0.9224
 CNV  HXT   H  HCH2  0   0.303   0.7755  -1.3114  -0.8099

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
 CNV  NAB  CAC   triple  1.151  0.020  1.151
 CNV  CAC  CAD   single  1.455  0.020  1.455
 CNV  CAD  CAA   single  1.527  0.020  1.527
 CNV  CAD  HXT   single  0.970  0.020  1.090
 CNV  CAD  HAD   single  0.970  0.020  1.090
 CNV  CAA  HAA1  single  0.970  0.020  1.090
 CNV  CAA  HAA2  single  0.970  0.020  1.090
 CNV  CAA  HAA3  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
 CNV  CAD   CAC  NAB   180.00  3.000
 CNV  HXT   CAD  HAD   106.91  3.000
 CNV  HAD   CAD  CAA   110.90  3.000
 CNV  HXT   CAD  CAA   110.91  3.000
 CNV  HAD   CAD  CAC   107.68  3.000
 CNV  HXT   CAD  CAC   107.89  3.000
 CNV  CAA   CAD  CAC   112.31  3.000
 CNV  HAA3  CAA  HAA2  108.20  3.000
 CNV  HAA3  CAA  HAA1  108.52  3.000
 CNV  HAA2  CAA  HAA1  108.26  3.000
 CNV  HAA3  CAA  CAD   111.29  3.000
 CNV  HAA2  CAA  CAD   109.22  3.000
 CNV  HAA1  CAA  CAD   111.27  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
 CNV  Var_01  CAA   CAD  CAC  NAB  -61.24  30.0  3
 CNV  Var_02  HAA1  CAA  CAD  CAC   60.33  30.0  3

