# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Sat Apr 11 07:31:09 2020
#   Inital geometry file: a 53 line input string
#   Ligand name: 2-ethyl-2-(hydroxymethyl)propane-1,3-diol
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CCC(CO)(CO)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
 9D2  9D2  2-ethyl-2-(hydroxymethyl)propane-1,3-diol  ligand  23  9  .  2021-08-06  2021-08-06  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as GRAND
;

data_comp_9D2
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
 9D2  C4   C  CH2   0  -0.132  -1.2110   0.0093  -0.9311
 9D2  C5   C  CH2   0  -0.132   1.2356  -0.0018  -0.9090
 9D2  C    C  CH3   0  -0.682   0.0134   2.5895   0.2324
 9D2  O    O  OH1   0  -0.677  -0.0111  -2.4093   0.1239
 9D2  C1   C  CH2   0  -0.405   0.0018   1.2343   0.9282
 9D2  C2   C  CT    0  -0.202   0.0040   0.0038   0.0006
 9D2  C3   C  CH2   0  -0.118  -0.0090  -1.2335   0.9028
 9D2  O1   O  OH1   0  -0.673  -2.3997   0.0464  -0.1749
 9D2  O2   O  OH1   0  -0.673   2.4105   0.0223  -0.1309
 9D2  H1   H  HCH2  0   0.198  -1.1431   0.8789  -1.5980
 9D2  H2   H  HCH2  0   0.208  -1.1769  -0.8794  -1.5730
 9D2  H3   H  HCH2  0   0.208   1.2044  -0.8892  -1.5530
 9D2  H4   H  HCH2  0   0.198   1.1888   0.8697  -1.5756
 9D2  H5   H  HCH3  0   0.222   0.9006   2.7254  -0.3875
 9D2  H6   H  HCH3  0   0.222  -0.8594   2.7319  -0.4063
 9D2  H7   H  HCH3  0   0.233   0.0084   3.3922   0.9703
 9D2  H8   H  HOH1  0   0.453  -0.0088  -3.1627   0.7201
 9D2  H9   H  HCH2  0   0.225   0.8677   1.1714   1.5918
 9D2  H10  H  HCH2  0   0.225  -0.8742   1.1788   1.5790
 9D2  H11  H  HCH2  0   0.199  -0.8926  -1.1871   1.5516
 9D2  H12  H  HCH2  0   0.200   0.8669  -1.1970   1.5622
 9D2  H13  H  HOH1  0   0.453  -3.1408   0.0130  -0.7856
 9D2  H14  H  HOH1  0   0.453   3.1629  -0.0117  -0.7278

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
 9D2  O2  C5   single  1.409  0.020  1.409
 9D2  C4  O1   single  1.409  0.020  1.409
 9D2  C4  C2   single  1.531  0.020  1.531
 9D2  C1  C    single  1.523  0.020  1.523
 9D2  C1  C2   single  1.541  0.020  1.541
 9D2  C2  C5   single  1.531  0.020  1.531
 9D2  C2  C3   single  1.531  0.020  1.531
 9D2  O   C3   single  1.410  0.020  1.410
 9D2  C4  H1   single  0.970  0.020  1.090
 9D2  C4  H2   single  0.970  0.020  1.090
 9D2  C5  H3   single  0.970  0.020  1.090
 9D2  C5  H4   single  0.970  0.020  1.090
 9D2  C   H5   single  0.970  0.020  1.090
 9D2  C   H6   single  0.970  0.020  1.090
 9D2  C   H7   single  0.970  0.020  1.090
 9D2  O   H8   single  0.850  0.020  0.980
 9D2  C1  H9   single  0.970  0.020  1.090
 9D2  C1  H10  single  0.970  0.020  1.090
 9D2  C3  H11  single  0.970  0.020  1.090
 9D2  C3  H12  single  0.970  0.020  1.090
 9D2  O1  H13  single  0.850  0.020  0.980
 9D2  O2  H14  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
 9D2  H2   C4  H1   106.51  3.000
 9D2  H2   C4  O1   111.20  3.000
 9D2  H1   C4  O1   110.93  3.000
 9D2  H2   C4  C2   109.18  3.000
 9D2  H1   C4  C2   108.87  3.000
 9D2  O1   C4  C2   110.05  3.000
 9D2  H4   C5  H3   106.52  3.000
 9D2  H4   C5  O2   110.92  3.000
 9D2  H3   C5  O2   111.20  3.000
 9D2  H4   C5  C2   108.87  3.000
 9D2  H3   C5  C2   109.20  3.000
 9D2  O2   C5  C2   110.03  3.000
 9D2  H7   C   H6   107.25  3.000
 9D2  H7   C   H5   107.25  3.000
 9D2  H6   C   H5   107.57  3.000
 9D2  H7   C   C1   110.23  3.000
 9D2  H6   C   C1   112.18  3.000
 9D2  H5   C   C1   112.12  3.000
 9D2  H8   O   C3   108.12  3.000
 9D2  H10  C1  H9   105.70  3.000
 9D2  H10  C1  C2   108.60  3.000
 9D2  H9   C1  C2   108.57  3.000
 9D2  H10  C1  C    108.86  3.000
 9D2  H9   C1  C    108.82  3.000
 9D2  C2   C1  C    115.81  3.000
 9D2  C3   C2  C1   106.89  3.000
 9D2  C3   C2  C5   110.72  3.000
 9D2  C1   C2  C5   111.20  3.000
 9D2  C3   C2  C4   110.77  3.000
 9D2  C5   C2  C4   106.07  3.000
 9D2  C1   C2  C4   111.24  3.000
 9D2  H12  C3  H11  106.63  3.000
 9D2  H12  C3  C2   108.69  3.000
 9D2  H11  C3  C2   108.72  3.000
 9D2  H12  C3  O    111.16  3.000
 9D2  H11  C3  O    111.14  3.000
 9D2  C2   C3  O    110.38  3.000
 9D2  H13  O1  C4   107.97  3.000
 9D2  H14  O2  C5   108.01  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
 9D2  Var_01  C   C1  C2  C4   -58.94  30.0  3
 9D2  Var_02  O2  C5  C2  C4   178.73  30.0  3
 9D2  Var_03  O   C3  C2  C4    58.52  30.0  3
 9D2  Var_04  O1  C4  C2  C5  -178.63  30.0  2
 9D2  Var_05  H5  C   C1  C2   -60.74  30.0  3

