# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Mon Apr 20 16:25:13 2020
#   Inital geometry file: a 38 line input string
#   Ligand name: 2-hydroxy-2-methylpropanenitrile
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CC(C)(O)C#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
 CNH  CNH  2-hydroxy-2-methylpropanenitrile  ligand  13  6  .  2021-08-07  2021-08-07  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_CNH
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
 CNH  C1    C  CT    0   0.123  -0.0007   0.0075   0.3530
 CNH  C2    C  CH3   0  -0.671   0.7597  -1.2282   0.8263
 CNH  C3    C  CH3   0  -0.650  -1.4374   0.0072   0.8618
 CNH  C4    C  CSP   0   0.117  -0.0328  -0.0015  -1.1332
 CNH  O6    O  OH1   0  -0.643   0.6023   1.2009   0.7808
 CNH  N5    N  NS    0  -0.267  -0.0498  -0.0048  -2.2833
 CNH  HC21  H  HCH3  0   0.260   0.7592  -1.2543   1.9161
 CNH  HC22  H  HCH3  0   0.253   0.2936  -2.1415   0.4596
 CNH  HC23  H  HCH3  0   0.255   1.7935  -1.2112   0.4790
 CNH  HC31  H  HCH3  0   0.249  -1.9689  -0.8759   0.5114
 CNH  HC32  H  HCH3  0   0.257  -1.4327  -0.0042   1.9519
 CNH  HC33  H  HCH3  0   0.256  -1.9762   0.8917   0.5233
 CNH  HO6   H  HOH1  0   0.462   1.5544   1.1446   0.6392

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
 CNH  C1  C2    single  1.526  0.020  1.526
 CNH  C1  C3    single  1.524  0.020  1.524
 CNH  C1  C4    single  1.487  0.020  1.487
 CNH  C1  O6    single  1.404  0.020  1.404
 CNH  C2  HC21  single  0.970  0.020  1.090
 CNH  C2  HC22  single  0.970  0.020  1.090
 CNH  C2  HC23  single  0.970  0.020  1.090
 CNH  C3  HC31  single  0.970  0.020  1.090
 CNH  C3  HC32  single  0.970  0.020  1.090
 CNH  C3  HC33  single  0.970  0.020  1.090
 CNH  C4  N5    triple  1.150  0.020  1.150
 CNH  O6  HO6   single  0.850  0.020  0.980

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
 CNH  O6    C1  C4    108.61  3.000
 CNH  O6    C1  C3    107.66  3.000
 CNH  C4    C1  C3    108.26  3.000
 CNH  O6    C1  C2    112.32  3.000
 CNH  C4    C1  C2    108.41  3.000
 CNH  C3    C1  C2    111.47  3.000
 CNH  HC23  C2  HC22  108.15  3.000
 CNH  HC23  C2  HC21  108.61  3.000
 CNH  HC22  C2  HC21  108.44  3.000
 CNH  HC23  C2  C1    111.15  3.000
 CNH  HC22  C2  C1    111.19  3.000
 CNH  HC21  C2  C1    109.22  3.000
 CNH  HC33  C3  HC32  108.74  3.000
 CNH  HC33  C3  HC31  108.49  3.000
 CNH  HC32  C3  HC31  108.39  3.000
 CNH  HC33  C3  C1    111.24  3.000
 CNH  HC32  C3  C1    109.25  3.000
 CNH  HC31  C3  C1    110.67  3.000
 CNH  N5    C4  C1    180.00  3.000
 CNH  HO6   O6  C1    109.25  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
 CNH  Var_01  HC31  C3  C1  C2  -59.42  30.0  3
 CNH  Var_02  HC21  C2  C1  C3  -58.85  30.0  3

