# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Tue Apr 28 18:01:30 2020
#   Inital geometry file: a 67 line input string
#   Ligand name: 2,5,8,11-tetraoxadodecane
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: COCCOCCOCCOC
#
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
 PG5  PG5  2,5,8,11-tetraoxadodecane  ligand  30  12  .  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_PG5
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
 PG5  C1   C  CH3   0  -0.396   1.6077  -0.8308  -4.6800
 PG5  O1   O  O2    0  -0.484   0.4984  -0.4829  -3.8932
 PG5  C2   C  CH2   0  -0.168   0.6285   0.7895  -3.3131
 PG5  C3   C  CH2   0  -0.168  -0.5982   1.1100  -2.4984
 PG5  O2   O  O2    0  -0.485  -0.6817   0.2386  -1.3999
 PG5  C4   C  CH2   0  -0.169  -1.7916   0.4999  -0.5795
 PG5  C5   C  CH2   0  -0.169  -1.7961  -0.4598   0.5821
 PG5  O3   O  O2    0  -0.485  -0.6777  -0.2162   1.3964
 PG5  C6   C  CH2   0  -0.168  -0.5971  -1.0939   2.4900
 PG5  C7   C  CH2   0  -0.168   0.6339  -0.7856   3.3029
 PG5  O4   O  O2    0  -0.484   0.5133   0.4848   3.8897
 PG5  C8   C  CH3   0  -0.396   1.6279   0.8224   4.6736
 PG5  H11  H  HCH3  0   0.203   2.5349  -0.8658  -4.0947
 PG5  H12  H  HCH3  0   0.233   1.4288  -1.8212  -5.0975
 PG5  H13  H  HCH3  0   0.203   1.7624  -0.1297  -5.5093
 PG5  H21  H  HCH2  0   0.203   1.5249   0.8439  -2.6782
 PG5  H22  H  HCH2  0   0.205   0.7376   1.5663  -4.0831
 PG5  H31  H  HCH2  0   0.207  -0.5250   2.1556  -2.1683
 PG5  H32  H  HCH2  0   0.204  -1.4959   1.0387  -3.1296
 PG5  H41  H  HCH2  0   0.204  -1.7743   1.5355  -0.2094
 PG5  H42  H  HCH2  0   0.207  -2.7332   0.3779  -1.1332
 PG5  H51  H  HCH2  0   0.207  -2.7323  -0.3228   1.1411
 PG5  H52  H  HCH2  0   0.204  -1.7975  -1.4954   0.2117
 PG5  H61  H  HCH2  0   0.204  -1.4925  -1.0195   3.1246
 PG5  H62  H  HCH2  0   0.207  -0.5321  -2.1383   2.1542
 PG5  H71  H  HCH2  0   0.205   0.7403  -1.5668   4.0688
 PG5  H72  H  HCH2  0   0.203   1.5281  -0.8424   2.6650
 PG5  H81  H  HCH3  0   0.233   1.4573   1.8125   5.0953
 PG5  H82  H  HCH3  0   0.203   1.7809   0.1172   5.4997
 PG5  H83  H  HCH3  0   0.203   2.5531   0.8533   4.0852

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
 PG5  C1  O1   single  1.404  0.020  1.404
 PG5  C1  H11  single  0.970  0.020  1.090
 PG5  C1  H12  single  0.970  0.020  1.090
 PG5  C1  H13  single  0.970  0.020  1.090
 PG5  O1  C2   single  1.404  0.020  1.404
 PG5  C2  C3   single  1.507  0.020  1.507
 PG5  C2  H21  single  0.970  0.020  1.090
 PG5  C2  H22  single  0.970  0.020  1.090
 PG5  C3  O2   single  1.405  0.020  1.405
 PG5  C3  H31  single  0.970  0.020  1.090
 PG5  C3  H32  single  0.970  0.020  1.090
 PG5  O2  C4   single  1.405  0.020  1.405
 PG5  C4  C5   single  1.507  0.020  1.507
 PG5  C4  H41  single  0.970  0.020  1.090
 PG5  C4  H42  single  0.970  0.020  1.090
 PG5  C5  O3   single  1.405  0.020  1.405
 PG5  C5  H51  single  0.970  0.020  1.090
 PG5  C5  H52  single  0.970  0.020  1.090
 PG5  O3  C6   single  1.405  0.020  1.405
 PG5  C6  C7   single  1.507  0.020  1.507
 PG5  C6  H61  single  0.970  0.020  1.090
 PG5  C6  H62  single  0.970  0.020  1.090
 PG5  C7  O4   single  1.405  0.020  1.405
 PG5  C7  H71  single  0.970  0.020  1.090
 PG5  C7  H72  single  0.970  0.020  1.090
 PG5  O4  C8   single  1.404  0.020  1.404
 PG5  C8  H81  single  0.970  0.020  1.090
 PG5  C8  H82  single  0.970  0.020  1.090
 PG5  C8  H83  single  0.970  0.020  1.090

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
 PG5  H13  C1  H12  108.33  3.000
 PG5  H13  C1  H11  107.74  3.000
 PG5  H12  C1  H11  108.31  3.000
 PG5  H13  C1  O1   112.13  3.000
 PG5  H12  C1  O1   108.07  3.000
 PG5  H11  C1  O1   112.13  3.000
 PG5  C2   O1  C1   112.51  3.000
 PG5  H22  C2  H21  106.77  3.000
 PG5  H22  C2  C3   108.01  3.000
 PG5  H21  C2  C3   109.92  3.000
 PG5  H22  C2  O1   111.11  3.000
 PG5  H21  C2  O1   111.02  3.000
 PG5  C3   C2  O1   109.91  3.000
 PG5  H32  C3  H31  106.76  3.000
 PG5  H32  C3  O2   111.11  3.000
 PG5  H31  C3  O2   111.06  3.000
 PG5  H32  C3  C2   109.90  3.000
 PG5  H31  C3  C2   108.09  3.000
 PG5  O2   C3  C2   109.83  3.000
 PG5  C4   O2  C3   112.85  3.000
 PG5  H42  C4  H41  106.72  3.000
 PG5  H42  C4  C5   108.36  3.000
 PG5  H41  C4  C5   109.90  3.000
 PG5  H42  C4  O2   111.23  3.000
 PG5  H41  C4  O2   111.05  3.000
 PG5  C5   C4  O2   109.52  3.000
 PG5  H52  C5  H51  106.72  3.000
 PG5  H52  C5  O3   111.07  3.000
 PG5  H51  C5  O3   111.20  3.000
 PG5  H52  C5  C4   109.89  3.000
 PG5  H51  C5  C4   108.38  3.000
 PG5  O3   C5  C4   109.52  3.000
 PG5  C6   O3  C5   112.87  3.000
 PG5  H62  C6  H61  106.78  3.000
 PG5  H62  C6  C7   108.11  3.000
 PG5  H61  C6  C7   109.87  3.000
 PG5  H62  C6  O3   111.06  3.000
 PG5  H61  C6  O3   111.12  3.000
 PG5  C7   C6  O3   109.82  3.000
 PG5  H72  C7  H71  106.78  3.000
 PG5  H72  C7  O4   111.03  3.000
 PG5  H71  C7  O4   111.10  3.000
 PG5  H72  C7  C6   109.92  3.000
 PG5  H71  C7  C6   108.03  3.000
 PG5  O4   C7  C6   109.89  3.000
 PG5  C8   O4  C7   112.50  3.000
 PG5  H83  C8  H82  107.73  3.000
 PG5  H83  C8  H81  108.30  3.000
 PG5  H82  C8  H81  108.33  3.000
 PG5  H83  C8  O4   112.14  3.000
 PG5  H82  C8  O4   112.13  3.000
 PG5  H81  C8  O4   108.08  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
 PG5  Var_01  C3   C2  O1  C1   179.28  30.0  3
 PG5  Var_02  O2   C3  C2  O1    65.98  30.0  3
 PG5  Var_03  C5   C4  O2  C3  -179.11  30.0  3
 PG5  Var_04  O3   C5  C4  O2    65.40  30.0  3
 PG5  Var_05  C7   C6  O3  C5   179.17  30.0  3
 PG5  Var_06  O4   C7  C6  O3    65.98  30.0  3
 PG5  Var_07  H11  C1  O1  C2    61.07  30.0  3
 PG5  Var_08  H81  C8  O4  C7  -179.72  30.0  3

