# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Tue Jul 20 20:43:09 2021
#   Inital geometry file: a 57 line input string
#   Ligand name: (2~{R})-1-phenylpropan-2-ol
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: C[C@@H](O)Cc1ccccc1
#
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
 DK0  DK0  (2~{R})-1-phenylpropan-2-ol  ligand  22  10  .  2022-03-18  2022-07-24
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as GRAND
;

data_comp_DK0
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
 DK0  C14  C  CR16  0  -0.275  -0.9747  40.0810  -23.0986
 DK0  C15  C  CR16  0  -0.243  -2.0412  39.4009  -22.5241
 DK0  C11  C  CR6   0   0.151  -2.8219  41.4448  -21.4868
 DK0  C13  C  CR16  0  -0.243  -0.8276  41.4415  -22.8639
 DK0  C12  C  CR16  0  -0.305  -1.7440  42.1130  -22.0651
 DK0  C2   C  CH3   0  -0.677  -4.8055  43.5042  -22.5899
 DK0  C02  C  CH2   0  -0.568  -3.8241  42.1852  -20.6493
 DK0  C04  C  CH1   0   0.053  -5.0948  42.6004  -21.4075
 DK0  C16  C  CR16  0  -0.305  -2.9549  40.0777  -21.7274
 DK0  O1   O  OH1   0  -0.663  -5.8113  41.4834  -21.8931
 DK0  H1   H  HCR6  0   0.252  -0.2605  39.5531  -23.7173
 DK0  H2   H  HCR6  0   0.251  -2.1617  38.3388  -22.6963
 DK0  H3   H  HCR6  0   0.251   0.0033  41.9815  -23.2998
 DK0  H4   H  HCR6  0   0.244  -1.6152  43.1740  -21.8834
 DK0  H6   H  HCH3  0   0.228  -4.2012  42.9988  -23.3445
 DK0  H7   H  HCH3  0   0.236  -5.7325  43.8352  -23.0598
 DK0  H8   H  HCH2  0   0.251  -4.1195  41.5748  -19.7898
 DK0  H9   H  HCH2  0   0.247  -3.3706  43.0900  -20.2366
 DK0  H10  H  HCH1  0   0.205  -5.7103  43.1645  -20.6925
 DK0  H11  H  HCR6  0   0.238  -3.7726  39.5296  -21.2759
 DK0  H12  H  HOH1  0   0.447  -6.0418  40.9224  -21.1460
 DK0  H5   H  HCH3  0   0.226  -4.2625  44.3920  -22.2651

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
 DK0  C14  C13  aromatic  1.388  0.020  1.388
 DK0  C14  C15  aromatic  1.389  0.020  1.389
 DK0  C13  C12  aromatic  1.389  0.020  1.389
 DK0  C15  C16  aromatic  1.388  0.020  1.388
 DK0  C2   C04  single    1.516  0.020  1.516
 DK0  C12  C11  aromatic  1.394  0.020  1.394
 DK0  O1   C04  single    1.413  0.020  1.413
 DK0  C16  C11  aromatic  1.394  0.020  1.394
 DK0  C11  C02  single    1.501  0.020  1.501
 DK0  C04  C02  single    1.537  0.020  1.537
 DK0  C14  H1   single    0.930  0.020  1.080
 DK0  C15  H2   single    0.930  0.020  1.080
 DK0  C13  H3   single    0.930  0.020  1.080
 DK0  C12  H4   single    0.930  0.020  1.080
 DK0  C2   H5   single    0.970  0.020  1.090
 DK0  C2   H6   single    0.970  0.020  1.090
 DK0  C2   H7   single    0.970  0.020  1.090
 DK0  C02  H8   single    0.970  0.020  1.090
 DK0  C02  H9   single    0.970  0.020  1.090
 DK0  C04  H10  single    0.970  0.020  1.090
 DK0  C16  H11  single    0.930  0.020  1.080
 DK0  O1   H12  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
 DK0  H1   C14  C13  120.31  3.000
 DK0  H1   C14  C15  120.27  3.000
 DK0  C13  C14  C15  119.42  3.000
 DK0  H2   C15  C16  119.76  3.000
 DK0  H2   C15  C14  119.99  3.000
 DK0  C16  C15  C14  120.25  3.000
 DK0  C16  C11  C02  121.07  3.000
 DK0  C02  C11  C12  120.75  3.000
 DK0  C16  C11  C12  118.17  3.000
 DK0  H3   C13  C12  119.79  3.000
 DK0  H3   C13  C14  120.14  3.000
 DK0  C12  C13  C14  120.07  3.000
 DK0  H4   C12  C13  119.42  3.000
 DK0  H4   C12  C11  119.44  3.000
 DK0  C13  C12  C11  121.14  3.000
 DK0  H7   C2   H6   108.27  3.000
 DK0  H7   C2   H5   107.73  3.000
 DK0  H6   C2   H5   107.91  3.000
 DK0  H7   C2   C04  110.77  3.000
 DK0  H6   C2   C04  111.65  3.000
 DK0  H5   C2   C04  110.37  3.000
 DK0  H9   C02  H8   106.09  3.000
 DK0  H9   C02  C04  107.80  3.000
 DK0  H8   C02  C04  108.35  3.000
 DK0  H9   C02  C11  109.99  3.000
 DK0  H8   C02  C11  110.07  3.000
 DK0  C04  C02  C11  114.20  3.000
 DK0  H10  C04  O1   110.20  3.000
 DK0  H10  C04  C02  106.31  3.000
 DK0  O1   C04  C02  112.04  3.000
 DK0  H10  C04  C2   107.95  3.000
 DK0  C02  C04  C2   112.83  3.000
 DK0  O1   C04  C2   107.45  3.000
 DK0  H11  C16  C11  119.75  3.000
 DK0  H11  C16  C15  119.30  3.000
 DK0  C11  C16  C15  120.94  3.000
 DK0  H12  O1   C04  108.39  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
 DK0  CONST_01  C11  C12  C13  C14    0.00   0.0  0
 DK0  CONST_02  C11  C16  C15  C14    0.00   0.0  0
 DK0  CONST_03  C12  C13  C14  C15    0.00   0.0  0
 DK0  CONST_04  C12  C11  C16  C15    0.00   0.0  0
 DK0  CONST_05  C16  C15  C14  C13    0.00   0.0  0
 DK0  CONST_06  C16  C11  C12  C13    0.00   0.0  0
 DK0  CONST_07  C02  C11  C16  C15  180.00   0.0  0
 DK0  CONST_08  C02  C11  C12  C13  180.00   0.0  0
 DK0  CONST_09  H4   C12  C13  C14  180.00   0.0  0
 DK0  CONST_10  H11  C16  C15  C14  180.00   0.0  0
 DK0  CONST_11  H3   C13  C14  C15  180.00   0.0  0
 DK0  CONST_12  H2   C15  C16  C11  180.00   0.0  0
 DK0  CONST_13  H1   C14  C13  C12  180.00   0.0  0
 DK0  Var_01    C04  C02  C11  C12   97.01  30.0  2

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
 DK0  chir_01  C04  C2  O1  C02  negativ

loop_
_chem_comp_plane_atom.comp_id
_chem_comp_plane_atom.plane_id
_chem_comp_plane_atom.atom_id
_chem_comp_plane_atom.dist_esd
 DK0  plan-1  C14  0.020
 DK0  plan-1  C15  0.020
 DK0  plan-1  C11  0.020
 DK0  plan-1  C13  0.020
 DK0  plan-1  C12  0.020
 DK0  plan-1  C02  0.020
 DK0  plan-1  C16  0.020
 DK0  plan-1  H1   0.020
 DK0  plan-1  H2   0.020
 DK0  plan-1  H3   0.020
 DK0  plan-1  H4   0.020
 DK0  plan-1  H11  0.020

