# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Sat Jul 24 16:16:53 2021
#   Inital geometry file: a 104 line input string
#   Ligand name: 6-O-octanoyl-alpha-D-glucopyranose
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CCCCCCCC(=O)OC[C@H]1O[C@H](O)[C@H](O)[C@@H](O)[C@@H]1O
#
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
 TQY  TQY  6-O-octanoyl-alpha-D-glucopyranose  D-saccharide  47  21  .  2023-02-15  2023-02-15
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_TQY
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
 TQY  C13  C  C     0   0.648  21.2163  -56.9633  40.9481
 TQY  C7   C  CH2   0  -0.598  22.7065  -56.7572  40.9043
 TQY  C8   C  CH2   0  -0.460  23.1744  -55.3071  41.0015
 TQY  C9   C  CH2   0  -0.432  22.7137  -54.6085  42.2776
 TQY  C10  C  CH2   0  -0.543  23.4634  -53.3108  42.5678
 TQY  C11  C  CH2   0  -0.175  23.4046  -52.2576  41.4647
 TQY  C12  C  CH2   0  -0.478  21.9955  -51.8033  41.1040
 TQY  C1   C  CH1   0   0.223  18.4306  -52.5570  39.9467
 TQY  C2   C  CH1   0   0.038  18.8773  -52.2304  38.5182
 TQY  C3   C  CH1   0  -0.049  18.5342  -53.3692  37.5705
 TQY  C4   C  CH1   0   0.064  19.1304  -54.6619  38.1092
 TQY  C5   C  CH1   0  -0.085  18.5988  -54.8939  39.5261
 TQY  O2   O  OH1   0  -0.655  18.2458  -51.0230  38.1609
 TQY  O3   O  OH1   0  -0.705  19.0562  -53.0262  36.3058
 TQY  O4   O  OH1   0  -0.679  18.7460  -55.7203  37.2566
 TQY  O5   O  O2    0  -0.513  18.9221  -53.7910  40.3561
 TQY  C6   C  CH2   0  -0.219  19.1375  -56.1341  40.1966
 TQY  O6   O  O2    0  -0.489  20.5606  -56.0658  40.2235
 TQY  C31  C  CH3   0  -0.639  21.9933  -50.6913  40.0641
 TQY  O7   O  O     0  -0.449  20.6648  -57.8554  41.5464
 TQY  H9   H  HCH2  0   0.300  23.1411  -57.3515  41.7092
 TQY  H10  H  HCH2  0   0.270  23.0615  -57.1976  39.9663
 TQY  H11  H  HCH2  0   0.243  24.2677  -55.3167  40.9685
 TQY  H12  H  HCH2  0   0.263  22.8450  -54.7553  40.1188
 TQY  H13  H  HCH2  0   0.202  21.6383  -54.4136  42.2222
 TQY  H6   H  HCH2  0   0.203  22.8561  -55.2850  43.1267
 TQY  H7   H  HCH2  0   0.259  23.0695  -52.8789  43.4931
 TQY  H8   H  HCH2  0   0.157  21.4153  -52.6514  40.7296
 TQY  H1   H  HCH1  0   0.184  18.8752  -51.8292  40.6384
 TQY  H2   H  HCH1  0   0.222  19.9700  -52.1105  38.5275
 TQY  H3   H  HCH1  0   0.225  17.4418  -53.4828  37.5185
 TQY  H4   H  HCH1  0   0.258  20.2216  -54.5549  38.1369
 TQY  H5   H  HCH1  0   0.266  17.5139  -55.0410  39.4687
 TQY  HO2  H  HOH1  0   0.463  18.3906  -50.8694  37.2218
 TQY  HO3  H  HOH1  0   0.446  18.7296  -53.6640  35.6643
 TQY  HO4  H  HOH1  0   0.436  19.4966  -56.3040  37.1263
 TQY  H61  H  HCH2  0   0.247  18.7383  -56.2041  41.2108
 TQY  H62  H  HCH2  0   0.228  18.8065  -57.0218  39.6528
 TQY  H30  H  HCH3  0   0.245  20.9821  -50.3556  39.8303
 TQY  H31  H  HCH3  0   0.168  22.5520  -49.8209  40.4139
 TQY  H32  H  HCH3  0   0.215  22.4537  -51.0218  39.1311
 TQY  O1   O  OH1   0  -0.619  17.0389  -52.5644  40.0605
 TQY  HO1  H  HOH1  0   0.474  16.6864  -51.8678  39.4956
 TQY  H14  H  HCH2  0   0.247  24.5122  -53.5476  42.7735
 TQY  H15  H  HCH2  0   0.180  23.9877  -51.3882  41.7865
 TQY  H16  H  HCH2  0   0.213  23.9057  -52.6290  40.5642
 TQY  H17  H  HCH2  0   0.198  21.4820  -51.4611  42.0081

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
 TQY  C13  O7   double  1.207  0.020  1.207
 TQY  C13  C7   single  1.505  0.020  1.505
 TQY  C13  O6   single  1.327  0.020  1.327
 TQY  C7   C8   single  1.527  0.020  1.527
 TQY  C8   C9   single  1.526  0.020  1.526
 TQY  C9   C10  single  1.526  0.020  1.526
 TQY  C10  C11  single  1.526  0.020  1.526
 TQY  C11  C12  single  1.524  0.020  1.524
 TQY  C12  C31  single  1.522  0.020  1.522
 TQY  C1   O5   single  1.390  0.020  1.390
 TQY  C1   C2   single  1.532  0.020  1.532
 TQY  C2   C3   single  1.521  0.020  1.521
 TQY  C2   O2   single  1.409  0.020  1.409
 TQY  C3   O3   single  1.411  0.020  1.411
 TQY  C3   C4   single  1.522  0.020  1.522
 TQY  C4   O4   single  1.412  0.020  1.412
 TQY  C4   C5   single  1.531  0.020  1.531
 TQY  C5   O5   single  1.418  0.020  1.418
 TQY  C5   C6   single  1.509  0.020  1.509
 TQY  C6   O6   single  1.425  0.020  1.425
 TQY  C7   H9   single  0.970  0.020  1.090
 TQY  C7   H10  single  0.970  0.020  1.090
 TQY  C8   H11  single  0.970  0.020  1.090
 TQY  C8   H12  single  0.970  0.020  1.090
 TQY  C9   H13  single  0.970  0.020  1.090
 TQY  C9   H6   single  0.970  0.020  1.090
 TQY  C10  H7   single  0.970  0.020  1.090
 TQY  C12  H8   single  0.970  0.020  1.090
 TQY  C1   H1   single  0.970  0.020  1.090
 TQY  C2   H2   single  0.970  0.020  1.090
 TQY  C3   H3   single  0.970  0.020  1.090
 TQY  C4   H4   single  0.970  0.020  1.090
 TQY  C5   H5   single  0.970  0.020  1.090
 TQY  O2   HO2  single  0.850  0.020  0.980
 TQY  O3   HO3  single  0.850  0.020  0.980
 TQY  O4   HO4  single  0.850  0.020  0.980
 TQY  C6   H61  single  0.970  0.020  1.090
 TQY  C6   H62  single  0.970  0.020  1.090
 TQY  C31  H30  single  0.970  0.020  1.090
 TQY  C31  H31  single  0.970  0.020  1.090
 TQY  C31  H32  single  0.970  0.020  1.090
 TQY  C1   O1   single  1.396  0.020  1.396
 TQY  O1   HO1  single  0.850  0.020  0.980
 TQY  C10  H14  single  0.970  0.020  1.090
 TQY  C11  H15  single  0.970  0.020  1.090
 TQY  C11  H16  single  0.970  0.020  1.090
 TQY  C12  H17  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
 TQY  O7   C13  O6   123.00  3.000
 TQY  O6   C13  C7   112.38  3.000
 TQY  O7   C13  C7   124.60  3.000
 TQY  H10  C7   H9   106.48  3.000
 TQY  H10  C7   C8   109.70  3.000
 TQY  H9   C7   C8   110.39  3.000
 TQY  H10  C7   C13  106.90  3.000
 TQY  H9   C7   C13  107.36  3.000
 TQY  C8   C7   C13  115.57  3.000
 TQY  H12  C8   H11  106.36  3.000
 TQY  H12  C8   C9   110.70  3.000
 TQY  H11  C8   C9   109.33  3.000
 TQY  H12  C8   C7   109.64  3.000
 TQY  H11  C8   C7   107.22  3.000
 TQY  C9   C8   C7   113.30  3.000
 TQY  H6   C9   H13  106.08  3.000
 TQY  H6   C9   C10  108.29  3.000
 TQY  H13  C9   C10  109.93  3.000
 TQY  H6   C9   C8   109.05  3.000
 TQY  H13  C9   C8   109.63  3.000
 TQY  C10  C9   C8   113.57  3.000
 TQY  H14  C10  H7   105.75  3.000
 TQY  H14  C10  C11  108.78  3.000
 TQY  H7   C10  C11  108.96  3.000
 TQY  H14  C10  C9   108.80  3.000
 TQY  H7   C10  C9   108.63  3.000
 TQY  C11  C10  C9   115.48  3.000
 TQY  H16  C11  H15  105.49  3.000
 TQY  H16  C11  C12  109.24  3.000
 TQY  H15  C11  C12  108.97  3.000
 TQY  H16  C11  C10  110.03  3.000
 TQY  H15  C11  C10  108.35  3.000
 TQY  C12  C11  C10  114.36  3.000
 TQY  H17  C12  H8   106.03  3.000
 TQY  H17  C12  C31  109.58  3.000
 TQY  H8   C12  C31  109.38  3.000
 TQY  H17  C12  C11  109.36  3.000
 TQY  H8   C12  C11  109.90  3.000
 TQY  C31  C12  C11  112.38  3.000
 TQY  O1   C1   H1   110.84  3.000
 TQY  O1   C1   O5   108.89  3.000
 TQY  H1   C1   O5   105.05  3.000
 TQY  O1   C1   C2   111.58  3.000
 TQY  H1   C1   C2   109.15  3.000
 TQY  O5   C1   C2   111.15  3.000
 TQY  H2   C2   O2   110.76  3.000
 TQY  H2   C2   C3   108.13  3.000
 TQY  O2   C2   C3   112.50  3.000
 TQY  H2   C2   C1   107.77  3.000
 TQY  O2   C2   C1   106.77  3.000
 TQY  C3   C2   C1   110.83  3.000
 TQY  H3   C3   O3   110.52  3.000
 TQY  H3   C3   C4   108.55  3.000
 TQY  O3   C3   C4   112.26  3.000
 TQY  H3   C3   C2   109.33  3.000
 TQY  C4   C3   C2   109.09  3.000
 TQY  O3   C3   C2   107.05  3.000
 TQY  H4   C4   O4   111.05  3.000
 TQY  H4   C4   C5   109.68  3.000
 TQY  O4   C4   C5   110.52  3.000
 TQY  H4   C4   C3   108.41  3.000
 TQY  C5   C4   C3   108.68  3.000
 TQY  O4   C4   C3   108.43  3.000
 TQY  H5   C5   C6   105.44  3.000
 TQY  H5   C5   O5   111.14  3.000
 TQY  C6   C5   O5   107.32  3.000
 TQY  H5   C5   C4   108.39  3.000
 TQY  C6   C5   C4   114.31  3.000
 TQY  O5   C5   C4   110.17  3.000
 TQY  HO2  O2   C2   108.47  3.000
 TQY  HO3  O3   C3   108.13  3.000
 TQY  HO4  O4   C4   108.96  3.000
 TQY  C5   O5   C1   115.95  3.000
 TQY  H62  C6   H61  107.42  3.000
 TQY  H62  C6   O6   110.55  3.000
 TQY  H61  C6   O6   110.52  3.000
 TQY  H62  C6   C5   109.79  3.000
 TQY  H61  C6   C5   109.56  3.000
 TQY  O6   C6   C5   108.99  3.000
 TQY  C6   O6   C13  118.12  3.000
 TQY  H32  C31  H31  107.43  3.000
 TQY  H32  C31  H30  107.51  3.000
 TQY  H31  C31  H30  107.32  3.000
 TQY  H32  C31  C12  111.22  3.000
 TQY  H31  C31  C12  111.27  3.000
 TQY  H30  C31  C12  111.87  3.000
 TQY  HO1  O1   C1   108.24  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
 TQY  Var_01  C5   C6   O6   C13   170.07  30.0  2
 TQY  Var_02  C9   C8   C7   C13    58.62  30.0  3
 TQY  Var_03  C10  C9   C8   C7    164.66  30.0  3
 TQY  Var_04  O7   C13  C7   C8   -139.55  30.0  1
 TQY  Var_05  C11  C10  C9   C8     57.14  30.0  3
 TQY  Var_06  C12  C11  C10  C9     59.04  30.0  3
 TQY  Var_07  C31  C12  C11  C10   176.36  30.0  3
 TQY  Var_08  H30  C31  C12  C11  -178.60  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
 TQY  chir_01  C1  O5  C2  O1  negativ
 TQY  chir_02  C2  O2  C1  C3  negativ
 TQY  chir_03  C3  O3  C2  C4  positiv
 TQY  chir_04  C4  O4  C3  C5  negativ
 TQY  chir_05  C5  O5  C4  C6  negativ

loop_
_chem_comp_plane_atom.comp_id
_chem_comp_plane_atom.plane_id
_chem_comp_plane_atom.atom_id
_chem_comp_plane_atom.dist_esd
 TQY  plan-1  C13  0.020
 TQY  plan-1  C7   0.020
 TQY  plan-1  O6   0.020
 TQY  plan-1  O7   0.020

