# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Tue Mar  8 15:03:19 2022
#   Inital geometry file: a 43 line input string
#   Ligand name: (2R)-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
 2RP  2RP  '(2R)-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_2RP
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
 2RP  C1    C  CH3   0  -0.665  17.3419  -14.0051  34.6385
 2RP  C2    C  CH2   0  -0.442  16.0896  -13.6224  35.4182
 2RP  C6    C  CH2   0  -0.441  16.2663  -13.6243  36.9342
 2RP  C9    C  CH1   0   0.057  17.3388  -12.6808  37.4648
 2RP  C13   C  CH3   0  -0.694  17.0946  -11.2305  37.0727
 2RP  O17   O  OH1   0  -0.673  17.3495  -12.8379  38.8746
 2RP  H1    H  HCH3  0   0.228  17.1298  -14.0756  33.5712
 2RP  H1A   H  HCH3  0   0.219  18.1410  -13.2728  34.7625
 2RP  H1B   H  HCH3  0   0.217  17.7301  -14.9726  34.9628
 2RP  H2    H  HCH2  0   0.218  15.7358  -12.6433  35.0845
 2RP  H2A   H  HCH2  0   0.227  15.2885  -14.3236  35.1713
 2RP  H6    H  HCH2  0   0.219  15.3124  -13.3609  37.4037
 2RP  H6A   H  HCH2  0   0.221  16.5050  -14.6411  37.2635
 2RP  H9    H  HCH1  0   0.190  18.3114  -12.9842  37.0514
 2RP  H13   H  HCH3  0   0.230  17.8398  -10.5739  37.5274
 2RP  H13A  H  HCH3  0   0.227  17.1650  -11.0945  35.9932
 2RP  H13B  H  HCH3  0   0.220  16.1058  -10.8951  37.3927
 2RP  HO17  H  HOH1  0   0.442  18.0494  -12.2822  39.2308

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
 2RP  C1   C2    single  1.524  0.020  1.524
 2RP  C2   C6    single  1.526  0.020  1.526
 2RP  C6   C9    single  1.524  0.020  1.524
 2RP  C9   C13   single  1.522  0.020  1.522
 2RP  C9   O17   single  1.419  0.020  1.419
 2RP  C1   H1    single  0.970  0.020  1.090
 2RP  C1   H1A   single  0.970  0.020  1.090
 2RP  C1   H1B   single  0.970  0.020  1.090
 2RP  C2   H2    single  0.970  0.020  1.090
 2RP  C2   H2A   single  0.970  0.020  1.090
 2RP  C6   H6    single  0.970  0.020  1.090
 2RP  C6   H6A   single  0.970  0.020  1.090
 2RP  C9   H9    single  0.970  0.020  1.090
 2RP  C13  H13   single  0.970  0.020  1.090
 2RP  C13  H13A  single  0.970  0.020  1.090
 2RP  C13  H13B  single  0.970  0.020  1.090
 2RP  O17  HO17  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
 2RP  H1B   C1   H1A   107.50  3.000
 2RP  H1B   C1   H1    107.62  3.000
 2RP  H1A   C1   H1    107.28  3.000
 2RP  H1B   C1   C2    111.27  3.000
 2RP  H1A   C1   C2    112.03  3.000
 2RP  H1    C1   C2    110.93  3.000
 2RP  H2A   C2   H2    105.58  3.000
 2RP  H2A   C2   C6    107.97  3.000
 2RP  H2    C2   C6    109.99  3.000
 2RP  H2A   C2   C1    109.00  3.000
 2RP  H2    C2   C1    109.55  3.000
 2RP  C6    C2   C1    114.37  3.000
 2RP  H6A   C6   H6    106.51  3.000
 2RP  H6A   C6   C9    108.47  3.000
 2RP  H6    C6   C9    108.34  3.000
 2RP  H6A   C6   C2    108.97  3.000
 2RP  H6    C6   C2    108.94  3.000
 2RP  C9    C6   C2    115.25  3.000
 2RP  H9    C9   O17   109.66  3.000
 2RP  H9    C9   C13   107.94  3.000
 2RP  O17   C9   C13   111.27  3.000
 2RP  H9    C9   C6    108.71  3.000
 2RP  O17   C9   C6    106.43  3.000
 2RP  C13   C9   C6    112.79  3.000
 2RP  H13B  C13  H13A  108.07  3.000
 2RP  H13B  C13  H13   108.12  3.000
 2RP  H13A  C13  H13   107.04  3.000
 2RP  H13B  C13  C9    111.25  3.000
 2RP  H13A  C13  C9    111.32  3.000
 2RP  H13   C13  C9    110.86  3.000
 2RP  HO17  O17  C9    108.03  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
 2RP  Var_01  C9  C6  C2  C1   59.29  30.0  3
 2RP  Var_02  H1  C1  C2  C6  174.75  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
 2RP  chir_01  C9  C6  C13  O17  negativ

