# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Tue Jul 20 18:59:20 2021
#   Inital geometry file: a 43 line input string
#   Ligand name: (2S)-pentan-2-ol
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CCC[C@H](C)O
#
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
 2SL  2SL  '(2S)-pentan-2-ol         '  ligand  18  6  .  2022-03-10  2022-03-10
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as GRAND
;

data_comp_2SL
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
 2SL  C14   C  CH3   0  -0.681  -15.7225   9.4004   7.4669
 2SL  C15   C  CH1   0   0.031  -16.6878  10.4822   7.9310
 2SL  C16   C  CH2   0  -0.434  -17.7825   9.9119   8.8274
 2SL  C17   C  CH2   0  -0.417  -18.8153  10.9366   9.2811
 2SL  C18   C  CH3   0  -0.661  -19.9251  10.3113  10.1158
 2SL  O13   O  OH1   0  -0.670  -15.9989  11.5546   8.5526
 2SL  H14   H  HCH3  0   0.233  -14.9434   9.8165   6.8269
 2SL  H14A  H  HCH3  0   0.218  -15.2401   8.9144   8.3190
 2SL  H14B  H  HCH3  0   0.225  -16.2449   8.6290   6.8997
 2SL  H15   H  HCH1  0   0.212  -17.1636  10.9259   7.0500
 2SL  H16   H  HCH2  0   0.215  -18.2875   9.1067   8.2834
 2SL  H16A  H  HCH2  0   0.210  -17.3217   9.4396   9.7045
 2SL  H17   H  HCH2  0   0.215  -18.3253  11.7239   9.8581
 2SL  H17A  H  HCH2  0   0.210  -19.2497  11.4245   8.4028
 2SL  H18   H  HCH3  0   0.215  -19.5241   9.8338  11.0121
 2SL  H18A  H  HCH3  0   0.226  -20.6521  11.0581  10.4375
 2SL  H18B  H  HCH3  0   0.215  -20.4636   9.5479   9.5509
 2SL  HO13  H  HOH1  0   0.438  -15.5762  11.2127   9.3481

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
 2SL  C14  C15   single  1.522  0.020  1.522
 2SL  C15  C16   single  1.525  0.020  1.525
 2SL  C15  O13   single  1.418  0.020  1.418
 2SL  C16  C17   single  1.524  0.020  1.524
 2SL  C17  C18   single  1.523  0.020  1.523
 2SL  C14  H14   single  0.970  0.020  1.090
 2SL  C14  H14A  single  0.970  0.020  1.090
 2SL  C14  H14B  single  0.970  0.020  1.090
 2SL  C15  H15   single  0.970  0.020  1.090
 2SL  C16  H16   single  0.970  0.020  1.090
 2SL  C16  H16A  single  0.970  0.020  1.090
 2SL  C17  H17   single  0.970  0.020  1.090
 2SL  C17  H17A  single  0.970  0.020  1.090
 2SL  C18  H18   single  0.970  0.020  1.090
 2SL  C18  H18A  single  0.970  0.020  1.090
 2SL  C18  H18B  single  0.970  0.020  1.090
 2SL  O13  HO13  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
 2SL  H14B  C14  H14A  107.60  3.000
 2SL  H14B  C14  H14   107.86  3.000
 2SL  H14A  C14  H14   108.16  3.000
 2SL  H14B  C14  C15   110.95  3.000
 2SL  H14A  C14  C15   110.99  3.000
 2SL  H14   C14  C15   111.14  3.000
 2SL  H15   C15  O13   104.91  3.000
 2SL  H15   C15  C16   108.20  3.000
 2SL  O13   C15  C16   111.95  3.000
 2SL  H15   C15  C14   108.55  3.000
 2SL  O13   C15  C14   111.29  3.000
 2SL  C16   C15  C14   111.62  3.000
 2SL  H16A  C16  H16   105.91  3.000
 2SL  H16A  C16  C17   109.62  3.000
 2SL  H16   C16  C17   109.26  3.000
 2SL  H16A  C16  C15   109.22  3.000
 2SL  H16   C16  C15   108.30  3.000
 2SL  C17   C16  C15   114.20  3.000
 2SL  H17A  C17  H17   106.30  3.000
 2SL  H17A  C17  C18   109.48  3.000
 2SL  H17   C17  C18   109.47  3.000
 2SL  H17A  C17  C16   109.25  3.000
 2SL  H17   C17  C16   109.75  3.000
 2SL  C18   C17  C16   112.40  3.000
 2SL  H18B  C18  H18A  107.62  3.000
 2SL  H18B  C18  H18   107.47  3.000
 2SL  H18A  C18  H18   107.58  3.000
 2SL  H18B  C18  C17   111.28  3.000
 2SL  H18A  C18  C17   111.49  3.000
 2SL  H18   C18  C17   111.21  3.000
 2SL  HO13  O13  C15   107.86  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
 2SL  Var_01  C18  C17  C16  C15  177.18  30.0  3
 2SL  Var_02  H18  C18  C17  C16   59.58  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
 2SL  chir_01  C15  C14  C16  O13  negativ

