# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Wed Apr 29 09:08:58 2020
#   Inital geometry file: a 59 line input string
#   Ligand name: (2S)-3-phenylpropane-1,2-diol
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: OC[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
 PPP  PPP  (2S)-3-phenylpropane-1,2-diol  ligand  23  11  .  2021-08-19  2021-08-19  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as GRAND
;

data_comp_PPP
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
 PPP  C1   C  CH2   0  -0.159   0.3948   0.4529   3.0450
 PPP  C2   C  CH1   0   0.010   0.1845  -0.0997   1.6448
 PPP  C3   C  CH2   0  -0.574   0.3612   1.0185   0.6112
 PPP  C1'  C  CR6   0   0.166   0.1969   0.5257  -0.7969
 PPP  C2'  C  CR16  0  -0.320  -1.0182   0.6509  -1.4653
 PPP  C3'  C  CR16  0  -0.242  -1.1756   0.1658  -2.7572
 PPP  C4'  C  CR16  0  -0.274  -0.1167  -0.4613  -3.4002
 PPP  C5'  C  CR16  0  -0.241   1.1003  -0.5947  -2.7432
 PPP  C6'  C  CR16  0  -0.305   1.2528  -0.1035  -1.4538
 PPP  O1   O  OH1   0  -0.670   0.3361  -0.5993   3.9769
 PPP  O2   O  OH1   0  -0.656  -1.0537  -0.7561   1.5082
 PPP  H11  H  HCH2  0   0.192  -0.3707   1.2177   3.2461
 PPP  H12  H  HCH2  0   0.197   1.3652   0.9667   3.0722
 PPP  H2   H  HCH1  0   0.234   0.9448  -0.8658   1.4570
 PPP  H31  H  HCH2  0   0.249  -0.3610   1.8160   0.8140
 PPP  H32  H  HCH2  0   0.253   1.3542   1.4565   0.7400
 PPP  H2'  H  HCR6  0   0.243  -1.8491   1.1436  -0.9734
 PPP  H3'  H  HCR6  0   0.252  -2.1276   0.2769  -3.2609
 PPP  H4'  H  HCR6  0   0.252  -0.2390  -0.8405  -4.4066
 PPP  H5'  H  HCR6  0   0.252   1.9337  -1.0794  -3.2361
 PPP  H6'  H  HCR6  0   0.245   2.2082  -0.2073  -0.9512
 PPP  HO1  H  HOH1  0   0.455   0.4228  -0.2230   4.8571
 PPP  HO2  H  HOH1  0   0.440  -1.7586  -0.1127   1.6406

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
 PPP  C1   C2   single    1.520  0.020  1.520
 PPP  C1   O1   single    1.407  0.020  1.407
 PPP  C1   H11  single    0.970  0.020  1.090
 PPP  C1   H12  single    0.970  0.020  1.090
 PPP  C2   C3   single    1.533  0.020  1.533
 PPP  C2   O2   single    1.408  0.020  1.408
 PPP  C2   H2   single    0.970  0.020  1.090
 PPP  C3   C1'  single    1.501  0.020  1.501
 PPP  C3   H31  single    0.970  0.020  1.090
 PPP  C3   H32  single    0.970  0.020  1.090
 PPP  C1'  C2'  aromatic  1.392  0.020  1.392
 PPP  C1'  C6'  aromatic  1.394  0.020  1.394
 PPP  C2'  C3'  aromatic  1.389  0.020  1.389
 PPP  C2'  H2'  single    0.930  0.020  1.080
 PPP  C3'  C4'  aromatic  1.389  0.020  1.389
 PPP  C3'  H3'  single    0.930  0.020  1.080
 PPP  C4'  C5'  aromatic  1.389  0.020  1.389
 PPP  C4'  H4'  single    0.930  0.020  1.080
 PPP  C5'  C6'  aromatic  1.388  0.020  1.388
 PPP  C5'  H5'  single    0.930  0.020  1.080
 PPP  C6'  H6'  single    0.930  0.020  1.080
 PPP  O1   HO1  single    0.850  0.020  0.980
 PPP  O2   HO2  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
 PPP  H12  C1   H11  106.56  3.000
 PPP  H12  C1   O1   111.74  3.000
 PPP  H11  C1   O1   111.70  3.000
 PPP  H12  C1   C2   108.37  3.000
 PPP  H11  C1   C2   108.95  3.000
 PPP  O1   C1   C2   109.42  3.000
 PPP  H2   C2   O2   105.52  3.000
 PPP  H2   C2   C3   108.34  3.000
 PPP  O2   C2   C3   112.09  3.000
 PPP  H2   C2   C1   108.43  3.000
 PPP  O2   C2   C1   112.36  3.000
 PPP  C3   C2   C1   109.87  3.000
 PPP  H32  C3   H31  106.60  3.000
 PPP  H32  C3   C1'  109.98  3.000
 PPP  H31  C3   C1'  109.92  3.000
 PPP  H32  C3   C2   108.52  3.000
 PPP  H31  C3   C2   109.29  3.000
 PPP  C1'  C3   C2   112.36  3.000
 PPP  C6'  C1'  C2'  118.39  3.000
 PPP  C6'  C1'  C3   120.50  3.000
 PPP  C2'  C1'  C3   121.09  3.000
 PPP  H2'  C2'  C3'  119.60  3.000
 PPP  H2'  C2'  C1'  119.47  3.000
 PPP  C3'  C2'  C1'  120.93  3.000
 PPP  H3'  C3'  C4'  120.09  3.000
 PPP  H3'  C3'  C2'  119.77  3.000
 PPP  C4'  C3'  C2'  120.14  3.000
 PPP  H4'  C4'  C5'  120.33  3.000
 PPP  H4'  C4'  C3'  120.18  3.000
 PPP  C5'  C4'  C3'  119.49  3.000
 PPP  H5'  C5'  C6'  119.78  3.000
 PPP  H5'  C5'  C4'  120.13  3.000
 PPP  C6'  C5'  C4'  120.10  3.000
 PPP  H6'  C6'  C5'  119.56  3.000
 PPP  H6'  C6'  C1'  119.49  3.000
 PPP  C5'  C6'  C1'  120.95  3.000
 PPP  HO1  O1   C1   108.06  3.000
 PPP  HO2  O2   C2   108.58  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
 PPP  CONST_01  C4'  C3'  C2'  C1'    0.00   0.0  0
 PPP  CONST_02  C4'  C5'  C6'  C1'    0.00   0.0  0
 PPP  CONST_03  C5'  C6'  C1'  C2'    0.00   0.0  0
 PPP  CONST_04  C5'  C4'  C3'  C2'    0.00   0.0  0
 PPP  CONST_05  C6'  C1'  C2'  C3'    0.00   0.0  0
 PPP  CONST_06  C6'  C5'  C4'  C3'    0.00   0.0  0
 PPP  CONST_07  C3'  C2'  C1'  C3   180.00   0.0  0
 PPP  CONST_08  C5'  C6'  C1'  C3   180.00   0.0  0
 PPP  CONST_09  H3'  C3'  C2'  C1'  180.00   0.0  0
 PPP  CONST_10  H5'  C5'  C6'  C1'  180.00   0.0  0
 PPP  CONST_11  H6'  C6'  C1'  C2'  180.00   0.0  0
 PPP  CONST_12  H4'  C4'  C3'  C2'  180.00   0.0  0
 PPP  CONST_13  H2'  C2'  C3'  C4'  180.00   0.0  0
 PPP  Var_01    C2'  C1'  C3   C2    96.69  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
 PPP  chir_01  C2  C1  C3  O2  positiv

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
 PPP  plan-1  C3   0.020
 PPP  plan-1  C1'  0.020
 PPP  plan-1  C2'  0.020
 PPP  plan-1  C3'  0.020
 PPP  plan-1  C4'  0.020
 PPP  plan-1  C5'  0.020
 PPP  plan-1  C6'  0.020
 PPP  plan-1  H2'  0.020
 PPP  plan-1  H3'  0.020
 PPP  plan-1  H4'  0.020
 PPP  plan-1  H5'  0.020
 PPP  plan-1  H6'  0.020

