# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Tue Apr 28 21:11:22 2020
#   Inital geometry file: a 55 line input string
#   Ligand name: 2,2'-[ethane-1,2-diylbis(oxy)]diethanol
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: OCCOCCOCCO
#
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
 PIG  PIG  2,2'-[ethane-1,2-diylbis(oxy)]diethanol  ligand  24  10  .  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_PIG
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
 PIG  O1   O  OH1   0  -0.630   0.8754   0.9440   3.7924
 PIG  C1   C  CH2   0  -0.190   0.9708  -0.3849   3.3345
 PIG  C2   C  CH2   0  -0.147  -0.2814  -0.7602   2.5851
 PIG  O2   O  O2    0  -0.515  -0.3862  -0.0057   1.4076
 PIG  C3   C  CH2   0  -0.139  -1.4751  -0.3874   0.6105
 PIG  C4   C  CH2   0  -0.184  -1.4799   0.4125  -0.6659
 PIG  O3   O  O2    0  -0.433  -0.3373   0.1019  -1.4119
 PIG  C5   C  CH2   0  -0.132  -0.2866   0.7616  -2.6451
 PIG  C6   C  CH2   0  -0.201   0.9694   0.3701  -3.3835
 PIG  O4   O  OH1   0  -0.669   0.8851  -0.9790  -3.7616
 PIG  HO1  H  HOH1  0   0.436   1.6603   1.1327   4.3106
 PIG  H11  H  HCH2  0   0.197   1.8398  -0.5287   2.6794
 PIG  H12  H  HCH2  0   0.222   1.0767  -1.0955   4.1633
 PIG  H21  H  HCH2  0   0.188  -0.2269  -1.8351   2.3608
 PIG  H22  H  HCH2  0   0.211  -1.1611  -0.6177   3.2306
 PIG  H31  H  HCH2  0   0.150  -1.4344  -1.4605   0.3727
 PIG  H32  H  HCH2  0   0.230  -2.4297  -0.2146   1.1278
 PIG  H41  H  HCH2  0   0.201  -2.3996   0.1657  -1.2159
 PIG  H42  H  HCH2  0   0.198  -1.5295   1.4877  -0.4364
 PIG  H51  H  HCH2  0   0.175  -1.1666   0.5243  -3.2620
 PIG  H52  H  HCH2  0   0.171  -0.2805   1.8540  -2.5101
 PIG  H61  H  HCH2  0   0.197   1.0618   1.0374  -4.2525
 PIG  H62  H  HCH2  0   0.245   1.8350   0.5680  -2.7368
 PIG  HO4  H  HOH1  0   0.420   1.7431  -1.2639  -4.0801

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
 PIG  O1  C1   single  1.409  0.020  1.409
 PIG  O1  HO1  single  0.850  0.020  0.980
 PIG  C1  C2   single  1.507  0.020  1.507
 PIG  C1  H11  single  0.970  0.020  1.090
 PIG  C1  H12  single  0.970  0.020  1.090
 PIG  C2  O2   single  1.402  0.020  1.402
 PIG  C2  H21  single  0.970  0.020  1.090
 PIG  C2  H22  single  0.970  0.020  1.090
 PIG  O2  C3   single  1.402  0.020  1.402
 PIG  C3  C4   single  1.506  0.020  1.506
 PIG  C3  H31  single  0.970  0.020  1.090
 PIG  C3  H32  single  0.970  0.020  1.090
 PIG  C4  O3   single  1.399  0.020  1.399
 PIG  C4  H41  single  0.970  0.020  1.090
 PIG  C4  H42  single  0.970  0.020  1.090
 PIG  O3  C5   single  1.399  0.020  1.399
 PIG  C5  C6   single  1.509  0.020  1.509
 PIG  C5  H51  single  0.970  0.020  1.090
 PIG  C5  H52  single  0.970  0.020  1.090
 PIG  C6  O4   single  1.404  0.020  1.404
 PIG  C6  H61  single  0.970  0.020  1.090
 PIG  C6  H62  single  0.970  0.020  1.090
 PIG  O4  HO4  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
 PIG  HO1  O1  C1   107.81  3.000
 PIG  H12  C1  H11  106.83  3.000
 PIG  H12  C1  C2   107.14  3.000
 PIG  H11  C1  C2   109.17  3.000
 PIG  H12  C1  O1   111.85  3.000
 PIG  H11  C1  O1   111.78  3.000
 PIG  C2   C1  O1   109.89  3.000
 PIG  H22  C2  H21  106.61  3.000
 PIG  H22  C2  O2   111.30  3.000
 PIG  H21  C2  O2   111.00  3.000
 PIG  H22  C2  C1   109.90  3.000
 PIG  H21  C2  C1   107.68  3.000
 PIG  O2   C2  C1   110.23  3.000
 PIG  C3   O2  C2   112.88  3.000
 PIG  H32  C3  H31  106.69  3.000
 PIG  H32  C3  C4   108.21  3.000
 PIG  H31  C3  C4   109.57  3.000
 PIG  H32  C3  O2   111.35  3.000
 PIG  H31  C3  O2   111.08  3.000
 PIG  C4   C3  O2   109.85  3.000
 PIG  H42  C4  H41  106.61  3.000
 PIG  H42  C4  O3   111.40  3.000
 PIG  H41  C4  O3   111.49  3.000
 PIG  H42  C4  C3   110.01  3.000
 PIG  H41  C4  C3   107.90  3.000
 PIG  O3   C4  C3   109.35  3.000
 PIG  C5   O3  C4   113.25  3.000
 PIG  H52  C5  H51  106.68  3.000
 PIG  H52  C5  C6   108.23  3.000
 PIG  H51  C5  C6   109.60  3.000
 PIG  H52  C5  O3   111.10  3.000
 PIG  H51  C5  O3   111.31  3.000
 PIG  C6   C5  O3   109.83  3.000
 PIG  H62  C6  H61  106.84  3.000
 PIG  H62  C6  O4   112.28  3.000
 PIG  H61  C6  O4   112.05  3.000
 PIG  H62  C6  C5   108.73  3.000
 PIG  H61  C6  C5   107.42  3.000
 PIG  O4   C6  C5   109.34  3.000
 PIG  HO4  O4  C6   108.75  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
 PIG  Var_01  O2  C2  C1  O1    66.11  30.0  3
 PIG  Var_02  C4  C3  O2  C2  -176.97  30.0  3
 PIG  Var_03  O3  C4  C3  O2    64.43  30.0  3
 PIG  Var_04  C6  C5  O3  C4  -179.87  30.0  3
 PIG  Var_05  O4  C6  C5  O3    68.16  30.0  3

