# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Mon Apr 20 17:16:59 2020
#   Inital geometry file: a 54 line input string
#   Ligand name: heptanenitrile
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CCCCCCC#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
 CNX  CNX  'heptanenitrile           '  ligand  21  8  .  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_CNX
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
 CNX  N1   N  NS    0  -0.280  -4.2943   0.5898  -0.0452
 CNX  C1   C  CSP   0   0.118  -3.3029   0.0054  -0.0263
 CNX  C2   C  CH2   0  -0.538  -2.0410  -0.7170  -0.0092
 CNX  C3   C  CH2   0  -0.426  -0.8328   0.2238   0.0042
 CNX  C4   C  CH2   0  -0.419   0.4746  -0.5566   0.0160
 CNX  C5   C  CH2   0  -0.409   1.6968   0.3525   0.0329
 CNX  C6   C  CH2   0  -0.420   3.0137  -0.4145   0.0349
 CNX  C7   C  CH3   0  -0.663   4.2270   0.5050   0.0560
 CNX  H2   H  HCH2  0   0.302  -2.0353  -1.3651   0.8699
 CNX  H2A  H  HCH2  0   0.302  -2.0137  -1.3680  -0.8856
 CNX  H3   H  HCH2  0   0.242  -0.8704   0.8744  -0.8729
 CNX  H3A  H  HCH2  0   0.242  -0.8881   0.8716   0.8825
 CNX  H4   H  HCH2  0   0.220   0.4978  -1.2154   0.8908
 CNX  H4A  H  HCH2  0   0.220   0.5172  -1.2104  -0.8617
 CNX  H5   H  HCH2  0   0.211   1.6667   1.0181  -0.8370
 CNX  H5A  H  HCH2  0   0.212   1.6539   1.0023   0.9140
 CNX  H6   H  HCH2  0   0.212   3.0428  -1.0819   0.9018
 CNX  H6A  H  HCH2  0   0.212   3.0567  -1.0612  -0.8471
 CNX  H7   H  HCH3  0   0.217   4.2365   1.1633  -0.8146
 CNX  H7A  H  HCH3  0   0.216   4.2252   1.1361   0.9471
 CNX  H7B  H  HCH3  0   0.227   5.1602  -0.0594   0.0538

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
 CNX  N1  C1   triple  1.151  0.020  1.151
 CNX  C1  C2   single  1.454  0.020  1.454
 CNX  C2  C3   single  1.531  0.020  1.531
 CNX  C3  C4   single  1.523  0.020  1.523
 CNX  C4  C5   single  1.523  0.020  1.523
 CNX  C5  C6   single  1.524  0.020  1.524
 CNX  C6  C7   single  1.523  0.020  1.523
 CNX  C2  H2   single  0.970  0.020  1.090
 CNX  C2  H2A  single  0.970  0.020  1.090
 CNX  C3  H3   single  0.970  0.020  1.090
 CNX  C3  H3A  single  0.970  0.020  1.090
 CNX  C4  H4   single  0.970  0.020  1.090
 CNX  C4  H4A  single  0.970  0.020  1.090
 CNX  C5  H5   single  0.970  0.020  1.090
 CNX  C5  H5A  single  0.970  0.020  1.090
 CNX  C6  H6   single  0.970  0.020  1.090
 CNX  C6  H6A  single  0.970  0.020  1.090
 CNX  C7  H7   single  0.970  0.020  1.090
 CNX  C7  H7A  single  0.970  0.020  1.090
 CNX  C7  H7B  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
 CNX  C2   C1  N1   180.00  3.000
 CNX  H2A  C2  H2   106.99  3.000
 CNX  H2A  C2  C3   110.70  3.000
 CNX  H2   C2  C3   110.69  3.000
 CNX  H2A  C2  C1   107.96  3.000
 CNX  H2   C2  C1   107.99  3.000
 CNX  C3   C2  C1   112.31  3.000
 CNX  H3A  C3  H3   106.88  3.000
 CNX  H3A  C3  C4   109.94  3.000
 CNX  H3   C3  C4   109.94  3.000
 CNX  H3A  C3  C2   109.34  3.000
 CNX  H3   C3  C2   109.37  3.000
 CNX  C4   C3  C2   111.26  3.000
 CNX  H4A  C4  H4   106.27  3.000
 CNX  H4A  C4  C5   109.50  3.000
 CNX  H4   C4  C5   109.45  3.000
 CNX  H4A  C4  C3   109.46  3.000
 CNX  H4   C4  C3   109.43  3.000
 CNX  C5   C4  C3   112.52  3.000
 CNX  H5A  C5  H5   106.09  3.000
 CNX  H5A  C5  C6   109.35  3.000
 CNX  H5   C5  C6   109.30  3.000
 CNX  H5A  C5  C4   109.35  3.000
 CNX  H5   C5  C4   109.37  3.000
 CNX  C6   C5  C4   113.14  3.000
 CNX  H6A  C6  H6   106.08  3.000
 CNX  H6A  C6  C7   109.68  3.000
 CNX  H6   C6  C7   109.64  3.000
 CNX  H6A  C6  C5   109.29  3.000
 CNX  H6   C6  C5   109.33  3.000
 CNX  C7   C6  C5   112.62  3.000
 CNX  H7B  C7  H7A  107.59  3.000
 CNX  H7B  C7  H7   107.65  3.000
 CNX  H7A  C7  H7   107.60  3.000
 CNX  H7B  C7  C6   111.68  3.000
 CNX  H7A  C7  C6   111.04  3.000
 CNX  H7   C7  C6   111.10  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
 CNX  Var_01  C3  C2  C1  N1    20.45  30.0  3
 CNX  Var_02  C4  C3  C2  C1  -179.76  30.0  3
 CNX  Var_03  C5  C4  C3  C2  -179.86  30.0  3
 CNX  Var_04  C6  C5  C4  C3  -179.59  30.0  3
 CNX  Var_05  C7  C6  C5  C4  -179.83  30.0  3
 CNX  Var_06  H7  C7  C6  C5   -59.61  30.0  3

