# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Tue May 12 02:12:07 2020
#   Inital geometry file: a 60 line input string
#   Ligand name: (2R)-2,3-dihydroxypropyl ethyl hydrogen (S)-phosphate
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CCO[P](O)(=O)OC[C@H](O)CO
#
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
 KSV  KSV  '(2R)-2,3-dihydroxypropyl ethyl hydrogen (S)-phosphate'  ligand  24  12  .  2021-08-12  2021-08-12  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as OK
;

data_comp_KSV
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
 KSV  C2   C  CH2    0  -0.152  -3.5911  -0.4439   0.1409
 KSV  C3   C  CH2    0  -0.157   1.3539   0.5739  -0.0080
 KSV  O3   O  O      0  -0.801  -1.2817   0.7405   1.8701
 KSV  C4   C  CH1    0  -0.046   2.5214  -0.3887  -0.1554
 KSV  C5   C  CH2    0  -0.162   3.8251   0.3942  -0.1797
 KSV  P1   P  P      0   1.335  -1.2215   0.6409   0.3755
 KSV  C1   C  CH3    0  -0.685  -4.3451  -1.5174  -0.6109
 KSV  O1   O  O2     0  -0.616  -2.2058  -0.5569  -0.1548
 KSV  O2   O  OP    -1  -0.803  -1.4058   1.8778  -0.4515
 KSV  O4   O  O2     0  -0.615   0.1424  -0.1459  -0.0909
 KSV  O5   O  OH1    0  -0.658   2.5166  -1.3923   0.8319
 KSV  O6   O  OH1    0  -0.669   4.8875  -0.4898  -0.4438
 KSV  H1   H  HCH2   0   0.204  -3.9694   0.5427  -0.1491
 KSV  H2   H  HCH2   0   0.207  -3.7612  -0.5510   1.2170
 KSV  H3   H  HCH2   0   0.203   1.4383   1.1019   0.9524
 KSV  H4   H  HCH2   0   0.213   1.4102   1.3323  -0.7965
 KSV  H5   H  HCH1   0   0.230   2.4185  -0.9139  -1.1116
 KSV  H6   H  HCH2   0   0.199   3.7506   1.1768  -0.9458
 KSV  H7   H  HCH2   0   0.194   3.9549   0.9079   0.7849
 KSV  H8   H  HCH3   0   0.228  -5.4103  -1.4424  -0.3911
 KSV  H9   H  HCH3   0   0.227  -4.2175  -1.4130  -1.6889
 KSV  H10  H  HCH3   0   0.228  -4.0144  -2.5149  -0.3198
 KSV  H12  H  HOH1   0   0.442   2.5919  -0.9722   1.6959
 KSV  H13  H  HOH1   0   0.455   5.7043   0.0166  -0.4320

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
 KSV  O5  C4   single  1.408  0.020  1.408
 KSV  C4  C3   single  1.520  0.020  1.520
 KSV  C4  C5   single  1.521  0.020  1.521
 KSV  O3  P1   deloc   1.499  0.020  1.499
 KSV  O6  C5   single  1.407  0.020  1.407
 KSV  C3  O4   single  1.412  0.020  1.412
 KSV  O2  P1   deloc   1.499  0.020  1.499
 KSV  P1  O4   single  1.642  0.020  1.642
 KSV  P1  O1   single  1.639  0.020  1.639
 KSV  O1  C2   single  1.421  0.020  1.421
 KSV  C2  C1   single  1.512  0.020  1.512
 KSV  C2  H1   single  0.970  0.020  1.090
 KSV  C2  H2   single  0.970  0.020  1.090
 KSV  C3  H3   single  0.970  0.020  1.090
 KSV  C3  H4   single  0.970  0.020  1.090
 KSV  C4  H5   single  0.970  0.020  1.090
 KSV  C5  H6   single  0.970  0.020  1.090
 KSV  C5  H7   single  0.970  0.020  1.090
 KSV  C1  H8   single  0.970  0.020  1.090
 KSV  C1  H9   single  0.970  0.020  1.090
 KSV  C1  H10  single  0.970  0.020  1.090
 KSV  O5  H12  single  0.850  0.020  0.980
 KSV  O6  H13  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
 KSV  H2   C2  H1  107.13  3.000
 KSV  H2   C2  O1  110.38  3.000
 KSV  H1   C2  O1  110.68  3.000
 KSV  H2   C2  C1  109.99  3.000
 KSV  H1   C2  C1  109.60  3.000
 KSV  O1   C2  C1  109.04  3.000
 KSV  H4   C3  H3  107.00  3.000
 KSV  H4   C3  O4  110.78  3.000
 KSV  H3   C3  O4  111.23  3.000
 KSV  H4   C3  C4  109.21  3.000
 KSV  H3   C3  C4  109.26  3.000
 KSV  O4   C3  C4  109.30  3.000
 KSV  H5   C4  O5  105.66  3.000
 KSV  H5   C4  C5  108.26  3.000
 KSV  O5   C4  C5  112.40  3.000
 KSV  H5   C4  C3  108.41  3.000
 KSV  C5   C4  C3  109.50  3.000
 KSV  O5   C4  C3  112.38  3.000
 KSV  H7   C5  H6  106.68  3.000
 KSV  H7   C5  O6  111.64  3.000
 KSV  H6   C5  O6  111.59  3.000
 KSV  H7   C5  C4  109.11  3.000
 KSV  H6   C5  C4  108.67  3.000
 KSV  O6   C5  C4  109.07  3.000
 KSV  O4   P1  O2  109.92  3.000
 KSV  O4   P1  O1   93.25  3.000
 KSV  O2   P1  O1  110.53  3.000
 KSV  O1   P1  O3  110.31  3.000
 KSV  O4   P1  O3  110.39  3.000
 KSV  O2   P1  O3  119.35  3.000
 KSV  H10  C1  H9  108.43  3.000
 KSV  H10  C1  H8  107.78  3.000
 KSV  H9   C1  H8  107.88  3.000
 KSV  H10  C1  C2  111.43  3.000
 KSV  H9   C1  C2  111.42  3.000
 KSV  H8   C1  C2  109.76  3.000
 KSV  P1   O1  C2  117.40  3.000
 KSV  P1   O4  C3  116.86  3.000
 KSV  H12  O5  C4  108.53  3.000
 KSV  H13  O6  C5  107.96  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
 KSV  Var_01  O3  P1  O1  C2   60.37  30.0  1
 KSV  Var_02  C1  C2  O1  P1  171.20  30.0  3
 KSV  Var_03  H3  C3  O4  P1   45.95  30.0  1
 KSV  Var_04  H8  C1  C2  O1  179.92  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
 KSV  chir_01  C4  O5  C3  C5  negativ

