# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Wed May  6 21:45:09 2020
#   Inital geometry file: a 50 line input string
#   Ligand name: (2S)-2-hydroxy-2,3-dimethylbutanenitrile
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CC(C)[C@](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
 ICN  ICN  (2S)-2-hydroxy-2,3-dimethylbutanenitrile  ligand  19  8  .  2021-08-11  2022-09-22
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_ICN
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
 ICN  C1   C  CH3   0  -0.671   0.9200   1.8535   0.0584
 ICN  C2   C  CH1   0  -0.281   0.9025   0.4411  -0.5158
 ICN  C3   C  CH3   0  -0.660   2.2804  -0.2042  -0.4022
 ICN  C4   C  CT    0   0.168  -0.1952  -0.4483   0.1179
 ICN  C5   C  CH3   0  -0.670  -0.0274  -0.6510   1.6197
 ICN  O6   O  OH1   0  -0.648  -0.2398  -1.7238  -0.4688
 ICN  C7   C  CSP   0   0.116  -1.5129   0.2022  -0.1109
 ICN  N8   N  NS    0  -0.264  -2.5410   0.6824  -0.3005
 ICN  H11  H  HCH3  0   0.246   1.6559   2.4550  -0.4754
 ICN  H12  H  HCH3  0   0.241  -0.0409   2.3600  -0.0393
 ICN  H13  H  HCH3  0   0.230   1.1987   1.8568   1.1129
 ICN  H2   H  HCH1  0   0.252   0.6545   0.5206  -1.5814
 ICN  H31  H  HCH3  0   0.227   2.6276  -0.2395   0.6315
 ICN  H32  H  HCH3  0   0.237   2.3000  -1.2173  -0.8017
 ICN  H33  H  HCH3  0   0.243   3.0036   0.3844  -0.9670
 ICN  H51  H  HCH3  0   0.251  -0.1004   0.2897   2.1618
 ICN  H52  H  HCH3  0   0.262  -0.7989  -1.3193   2.0016
 ICN  H53  H  HCH3  0   0.260   0.9445  -1.0951   1.8304
 ICN  H6   H  HOH1  0   0.460  -0.1842  -1.6360  -1.4280

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
 ICN  C1  C2   single  1.525  0.020  1.525
 ICN  C1  H11  single  0.970  0.020  1.090
 ICN  C1  H12  single  0.970  0.020  1.090
 ICN  C1  H13  single  0.970  0.020  1.090
 ICN  C2  C3   single  1.526  0.020  1.526
 ICN  C2  C4   single  1.548  0.020  1.548
 ICN  C2  H2   single  0.970  0.020  1.090
 ICN  C3  H31  single  0.970  0.020  1.090
 ICN  C3  H32  single  0.970  0.020  1.090
 ICN  C3  H33  single  0.970  0.020  1.090
 ICN  C4  C5   single  1.525  0.020  1.525
 ICN  C4  O6   single  1.405  0.020  1.405
 ICN  C4  C7   single  1.487  0.020  1.487
 ICN  C5  H51  single  0.970  0.020  1.090
 ICN  C5  H52  single  0.970  0.020  1.090
 ICN  C5  H53  single  0.970  0.020  1.090
 ICN  O6  H6   single  0.850  0.020  0.980
 ICN  C7  N8   triple  1.150  0.020  1.150

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
 ICN  H13  C1  H12  108.08  3.000
 ICN  H13  C1  H11  107.41  3.000
 ICN  H12  C1  H11  107.13  3.000
 ICN  H13  C1  C2   111.70  3.000
 ICN  H12  C1  C2   112.73  3.000
 ICN  H11  C1  C2   109.55  3.000
 ICN  H2   C2  C4   106.20  3.000
 ICN  H2   C2  C3   107.89  3.000
 ICN  C4   C2  C3   111.52  3.000
 ICN  H2   C2  C1   107.53  3.000
 ICN  C4   C2  C1   112.71  3.000
 ICN  C3   C2  C1   110.69  3.000
 ICN  H33  C3  H32  107.47  3.000
 ICN  H33  C3  H31  107.29  3.000
 ICN  H32  C3  H31  108.16  3.000
 ICN  H33  C3  C2   109.40  3.000
 ICN  H32  C3  C2   112.47  3.000
 ICN  H31  C3  C2   111.82  3.000
 ICN  C7   C4  O6   107.74  3.000
 ICN  C7   C4  C5   107.89  3.000
 ICN  O6   C4  C5   107.10  3.000
 ICN  C7   C4  C2   108.30  3.000
 ICN  O6   C4  C2   111.91  3.000
 ICN  C5   C4  C2   113.67  3.000
 ICN  H53  C5  H52  108.29  3.000
 ICN  H53  C5  H51  108.42  3.000
 ICN  H52  C5  H51  107.94  3.000
 ICN  H53  C5  C4   110.07  3.000
 ICN  H52  C5  C4   110.42  3.000
 ICN  H51  C5  C4   111.61  3.000
 ICN  H6   O6  C4   109.31  3.000
 ICN  N8   C7  C4   180.00  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
 ICN  Var_01  H31  C3  C2  C1  57.88  30.0  3
 ICN  Var_02  H11  C1  C2  C3  58.70  30.0  3

loop_
_chem_comp_chir.comp_id
_chem_comp_chir.id
_chem_comp_chir.atom_id_centre
_chem_comp_chir.atom_id_1
_chem_comp_chir.atom_id_2
_chem_comp_chir.atom_id_3
_chem_comp_chir.volume_sign
 ICN  chir_01  C4  C5  O6  C7  negativ

