# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Tue Apr 28 18:20:35 2020
#   Inital geometry file: a 95 line input string
#   Ligand name: 2,5,8,11,14,17-hexaoxaoctadecane
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: COCCOCCOCCOCCOCCOC
#
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
 PG6  PG6  2,5,8,11,14,17-hexaoxaoctadecane  ligand  44  18  .  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_PG6
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
 PG6  C1    C  CH3   0  -0.395   1.4277  -0.1496  -7.3600
 PG6  O1    O  O2    0  -0.483   0.3359   0.0911  -6.5115
 PG6  C2    C  CH2   0  -0.169   0.4857   1.2692  -5.7621
 PG6  C3    C  CH2   0  -0.169  -0.6984   1.4448  -4.8466
 PG6  O2    O  O2    0  -0.485  -0.7252   0.4068  -3.9003
 PG6  C4    C  CH2   0  -0.170  -1.7997   0.5186  -3.0029
 PG6  C5    C  CH2   0  -0.169  -1.8288  -0.6783  -2.0886
 PG6  O3    O  O2    0  -0.485  -0.6789  -0.6968  -1.2813
 PG6  C6    C  CH2   0  -0.169  -0.6541  -1.8018  -0.4139
 PG6  C7    C  CH2   0  -0.169   0.6253  -1.8096   0.3814
 PG6  O4    O  O2    0  -0.485   0.6634  -0.7050   1.2485
 PG6  C8    C  CH2   0  -0.169   1.8124  -0.7000   2.0572
 PG6  C9    C  CH2   0  -0.170   1.7942   0.4961   2.9729
 PG6  O5    O  O2    0  -0.485   0.7219   0.3902   3.8738
 PG6  C10   C  CH2   0  -0.169   0.7021   1.4303   4.8181
 PG6  C11   C  CH2   0  -0.169  -0.4848   1.2660   5.7320
 PG6  O6    O  O2    0  -0.483  -0.3454   0.0885   6.4842
 PG6  C12   C  CH3   0  -0.395  -1.4412  -0.1427   7.3302
 PG6  H11   H  HCH3  0   0.203   2.3700  -0.2339  -6.8049
 PG6  H12   H  HCH3  0   0.233   1.2506  -1.0903  -7.8804
 PG6  H13   H  HCH3  0   0.203   1.5522   0.6413  -8.1099
 PG6  H21   H  HCH2  0   0.203   1.4142   1.2459  -5.1729
 PG6  H22   H  HCH2  0   0.206   0.5472   2.1519  -6.4146
 PG6  H31   H  HCH2  0   0.207  -0.6113   2.4257  -4.3585
 PG6  H32   H  HCH2  0   0.204  -1.6284   1.4648  -5.4334
 PG6  H41   H  HCH2  0   0.205  -1.7281   1.4440  -2.4128
 PG6  H42   H  HCH2  0   0.207  -2.7594   0.5583  -3.5374
 PG6  H51   H  HCH2  0   0.207  -2.7408  -0.6196  -1.4778
 PG6  H52   H  HCH2  0   0.204  -1.9044  -1.6009  -2.6824
 PG6  H61   H  HCH2  0   0.205  -1.5190  -1.7890   0.2647
 PG6  H62   H  HCH2  0   0.207  -0.7066  -2.7448  -0.9764
 PG6  H71   H  HCH2  0   0.207   0.6664  -2.7533   0.9437
 PG6  H72   H  HCH2  0   0.205   1.4904  -1.8073  -0.2972
 PG6  H81   H  HCH2  0   0.204   1.8771  -1.6239   2.6503
 PG6  H82   H  HCH2  0   0.207   2.7259  -0.6507   1.4479
 PG6  H91   H  HCH2  0   0.207   2.7560   0.5296   3.5040
 PG6  H92   H  HCH2  0   0.205   1.7260   1.4223   2.3837
 PG6  H101  H  HCH2  0   0.204   1.6313   1.4442   5.4063
 PG6  H102  H  HCH2  0   0.207   0.6242   2.4108   4.3277
 PG6  H111  H  HCH2  0   0.206  -0.5404   2.1506   6.3823
 PG6  H112  H  HCH2  0   0.203  -1.4127   1.2485   5.1413
 PG6  H121  H  HCH3  0   0.233  -1.2721  -1.0836   7.8532
 PG6  H122  H  HCH3  0   0.203  -1.5623   0.6507   8.0783
 PG6  H123  H  HCH3  0   0.203  -2.3825  -0.2220   6.7727

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
 PG6  C1   O1    single  1.403  0.020  1.403
 PG6  C1   H11   single  0.970  0.020  1.090
 PG6  C1   H12   single  0.970  0.020  1.090
 PG6  C1   H13   single  0.970  0.020  1.090
 PG6  O1   C2    single  1.404  0.020  1.404
 PG6  C2   C3    single  1.507  0.020  1.507
 PG6  C2   H21   single  0.970  0.020  1.090
 PG6  C2   H22   single  0.970  0.020  1.090
 PG6  C3   O2    single  1.405  0.020  1.405
 PG6  C3   H31   single  0.970  0.020  1.090
 PG6  C3   H32   single  0.970  0.020  1.090
 PG6  O2   C4    single  1.404  0.020  1.404
 PG6  C4   C5    single  1.506  0.020  1.506
 PG6  C4   H41   single  0.970  0.020  1.090
 PG6  C4   H42   single  0.970  0.020  1.090
 PG6  C5   O3    single  1.405  0.020  1.405
 PG6  C5   H51   single  0.970  0.020  1.090
 PG6  C5   H52   single  0.970  0.020  1.090
 PG6  O3   C6    single  1.405  0.020  1.405
 PG6  C6   C7    single  1.506  0.020  1.506
 PG6  C6   H61   single  0.970  0.020  1.090
 PG6  C6   H62   single  0.970  0.020  1.090
 PG6  C7   O4    single  1.405  0.020  1.405
 PG6  C7   H71   single  0.970  0.020  1.090
 PG6  C7   H72   single  0.970  0.020  1.090
 PG6  O4   C8    single  1.405  0.020  1.405
 PG6  C8   C9    single  1.506  0.020  1.506
 PG6  C8   H81   single  0.970  0.020  1.090
 PG6  C8   H82   single  0.970  0.020  1.090
 PG6  C9   O5    single  1.405  0.020  1.405
 PG6  C9   H91   single  0.970  0.020  1.090
 PG6  C9   H92   single  0.970  0.020  1.090
 PG6  O5   C10   single  1.405  0.020  1.405
 PG6  C10  C11   single  1.507  0.020  1.507
 PG6  C10  H101  single  0.970  0.020  1.090
 PG6  C10  H102  single  0.970  0.020  1.090
 PG6  C11  O6    single  1.404  0.020  1.404
 PG6  C11  H111  single  0.970  0.020  1.090
 PG6  C11  H112  single  0.970  0.020  1.090
 PG6  O6   C12   single  1.404  0.020  1.404
 PG6  C12  H121  single  0.970  0.020  1.090
 PG6  C12  H122  single  0.970  0.020  1.090
 PG6  C12  H123  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
 PG6  H13   C1   H12   108.32  3.000
 PG6  H13   C1   H11   107.69  3.000
 PG6  H12   C1   H11   108.36  3.000
 PG6  H13   C1   O1    112.20  3.000
 PG6  H12   C1   O1    108.08  3.000
 PG6  H11   C1   O1    112.06  3.000
 PG6  C2    O1   C1    112.55  3.000
 PG6  H22   C2   H21   106.71  3.000
 PG6  H22   C2   C3    108.12  3.000
 PG6  H21   C2   C3    109.90  3.000
 PG6  H22   C2   O1    111.27  3.000
 PG6  H21   C2   O1    110.98  3.000
 PG6  C3    C2   O1    109.77  3.000
 PG6  H32   C3   H31   106.73  3.000
 PG6  H32   C3   O2    110.90  3.000
 PG6  H31   C3   O2    111.21  3.000
 PG6  H32   C3   C2    110.02  3.000
 PG6  H31   C3   C2    108.15  3.000
 PG6  O2    C3   C2    109.76  3.000
 PG6  C4    O2   C3    112.72  3.000
 PG6  H42   C4   H41   106.70  3.000
 PG6  H42   C4   C5    107.88  3.000
 PG6  H41   C4   C5    110.13  3.000
 PG6  H42   C4   O2    111.11  3.000
 PG6  H41   C4   O2    111.10  3.000
 PG6  C5    C4   O2    109.84  3.000
 PG6  H52   C5   H51   106.72  3.000
 PG6  H52   C5   O3    110.83  3.000
 PG6  H51   C5   O3    111.13  3.000
 PG6  H52   C5   C4    109.88  3.000
 PG6  H51   C5   C4    108.11  3.000
 PG6  O3    C5   C4    110.08  3.000
 PG6  C6    O3   C5    112.30  3.000
 PG6  H62   C6   H61   106.76  3.000
 PG6  H62   C6   C7    107.83  3.000
 PG6  H61   C6   C7    110.02  3.000
 PG6  H62   C6   O3    110.97  3.000
 PG6  H61   C6   O3    110.97  3.000
 PG6  C7    C6   O3    110.18  3.000
 PG6  H72   C7   H71   106.74  3.000
 PG6  H72   C7   O4    110.98  3.000
 PG6  H71   C7   O4    110.99  3.000
 PG6  H72   C7   C6    110.03  3.000
 PG6  H71   C7   C6    107.84  3.000
 PG6  O4    C7   C6    110.17  3.000
 PG6  C8    O4   C7    112.35  3.000
 PG6  H82   C8   H81   106.72  3.000
 PG6  H82   C8   C9    108.14  3.000
 PG6  H81   C8   C9    109.87  3.000
 PG6  H82   C8   O4    111.15  3.000
 PG6  H81   C8   O4    110.82  3.000
 PG6  C9    C8   O4    110.05  3.000
 PG6  H92   C9   H91   106.70  3.000
 PG6  H92   C9   O5    111.08  3.000
 PG6  H91   C9   O5    111.13  3.000
 PG6  H92   C9   C8    110.11  3.000
 PG6  H91   C9   C8    107.90  3.000
 PG6  O5    C9   C8    109.83  3.000
 PG6  C10   O5   C9    112.71  3.000
 PG6  H102  C10  H101  106.70  3.000
 PG6  H102  C10  C11   108.18  3.000
 PG6  H101  C10  C11   110.02  3.000
 PG6  H102  C10  O5    111.20  3.000
 PG6  H101  C10  O5    110.91  3.000
 PG6  C11   C10  O5    109.76  3.000
 PG6  H112  C11  H111  106.73  3.000
 PG6  H112  C11  O6    110.98  3.000
 PG6  H111  C11  O6    111.28  3.000
 PG6  H112  C11  C10   109.90  3.000
 PG6  H111  C11  C10   108.11  3.000
 PG6  O6    C11  C10   109.76  3.000
 PG6  C12   O6   C11   112.55  3.000
 PG6  H123  C12  H122  107.70  3.000
 PG6  H123  C12  H121  108.34  3.000
 PG6  H122  C12  H121  108.32  3.000
 PG6  H123  C12  O6    112.05  3.000
 PG6  H122  C12  O6    112.21  3.000
 PG6  H121  C12  O6    108.09  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
 PG6  Var_01  C3    C2   O1   C1   -178.35  30.0  3
 PG6  Var_02  O2    C3   C2   O1     64.83  30.0  3
 PG6  Var_03  C5    C4   O2   C3    175.64  30.0  3
 PG6  Var_04  O3    C5   C4   O2     64.77  30.0  3
 PG6  Var_05  C7    C6   O3   C5    177.37  30.0  3
 PG6  Var_06  O4    C7   C6   O3     66.18  30.0  3
 PG6  Var_07  C9    C8   O4   C7   -179.48  30.0  3
 PG6  Var_08  O5    C9   C8   O4     65.12  30.0  3
 PG6  Var_09  C11   C10  O5   C9    178.98  30.0  3
 PG6  Var_10  O6    C11  C10  O5     64.85  30.0  3
 PG6  Var_11  H11   C1   O1   C2     58.97  30.0  3
 PG6  Var_12  H121  C12  O6   C11   178.30  30.0  3

