# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Sun Aug  1 13:44:23 2021
#   Inital geometry file: a 137 line input string
#   Ligand name: (3~{R},4~{S},5~{R},6~{S},7~{S},9~{S},11~{R},12~{S},13~{R},14~{R})-3,5,7,9,11,13,14-heptamethyl-4,6,12-tris(oxidanyl)-1-oxacyclotetradecane-2,10-dione
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: C[C@H]1C[C@H](C)C(=O)[C@H](C)[C@@H](O)[C@@H](C)[C@@H](C)OC(=O)[C@H](C)[C@@H](O)[C@H](C)[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
 QR8  QR8  (3~{R},4~{S},5~{R},6~{S},7~{S},9~{S},11~{R},12~{S},13~{R},14~{R})-3,5,7,9,11,13,14-heptamethyl-4,6,12-tris(oxidanyl)-1-oxacyclotetradecane-2,10-dione  ligand  62  26  .  2022-03-23  2022-03-23
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as OK
;

data_comp_QR8
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
 QR8  O11  O  O     0  -0.409  -6.3093   2.4639  7.3066
 QR8  C9   C  C     0   0.440  -5.3428   3.1528  7.0531
 QR8  C10  C  CH1   0  -0.418  -5.3427   4.6491  7.3171
 QR8  C34  C  CH3   0  -0.670  -4.5106   4.8237  8.6018
 QR8  C11  C  CH1   0   0.085  -6.7724   5.2221  7.4060
 QR8  O12  O  OH1   0  -0.679  -7.3529   4.9505  8.6666
 QR8  C12  C  CH1   0  -0.269  -6.9255   6.7438  7.1548
 QR8  C35  C  CH3   0  -0.696  -5.7387   7.6179  7.5500
 QR8  C13  C  CH1   0  -0.001  -7.4402   7.0252  5.7412
 QR8  C36  C  CH3   0  -0.697  -7.7572   8.4868  5.4810
 QR8  O2   O  O2    0  -0.455  -6.4466   6.5453  4.8061
 QR8  C8   C  CH1   0  -0.352  -4.0578   2.5492  6.5163
 QR8  C33  C  CH3   0  -0.661  -3.6837   1.2658  7.2514
 QR8  C7   C  CH2   0  -0.419  -4.1023   2.4523  4.9755
 QR8  C6   C  CH1   0  -0.273  -5.2425   1.7062  4.2800
 QR8  C32  C  CH3   0  -0.700  -5.3815   0.2387  4.6861
 QR8  C5   C  CH1   0   0.097  -5.1060   1.7911  2.7423
 QR8  O7   O  OH1   0  -0.677  -3.9731   1.0661  2.3027
 QR8  C4   C  CH1   0  -0.313  -4.9778   3.2021  2.1402
 QR8  C31  C  CH3   0  -0.649  -4.8532   3.1097  0.6170
 QR8  C3   C  CH1   0   0.042  -6.1357   4.1082  2.5941
 QR8  O3   O  OH1   0  -0.664  -7.2229   3.9248  1.7240
 QR8  C2   C  CH1   0  -0.390  -5.7295   5.5973  2.7595
 QR8  C30  C  CH3   0  -0.661  -5.5093   6.3707  1.4631
 QR8  C1   C  C     0   0.608  -6.8250   6.2382  3.5765
 QR8  O1   O  O     0  -0.463  -7.9516   6.3940  3.1598
 QR8  H1   H  HCH1  0   0.266  -4.8064   5.1339  6.4943
 QR8  H2   H  HCH3  0   0.244  -3.4881   4.4778  8.4535
 QR8  H3   H  HCH3  0   0.261  -4.4499   5.8638  8.9051
 QR8  H4   H  HCH3  0   0.236  -4.9322   4.2622  9.4344
 QR8  H5   H  HCH1  0   0.219  -7.3647   4.7180  6.6279
 QR8  H6   H  HOH1  0   0.444  -7.3956   3.9932  8.7660
 QR8  H7   H  HCH1  0   0.256  -7.7668   7.0462  7.7880
 QR8  H8   H  HCH3  0   0.242  -5.5361   7.5391  8.6166
 QR8  H9   H  HCH3  0   0.229  -4.8252   7.3629  7.0120
 QR8  H10  H  HCH3  0   0.250  -5.9480   8.6692  7.3565
 QR8  H11  H  HCH1  0   0.253  -8.3522   6.4378  5.5983
 QR8  H12  H  HCH3  0   0.242  -8.4094   8.8631  6.2701
 QR8  H13  H  HCH3  0   0.238  -6.8600   9.1045  5.4628
 QR8  H14  H  HCH3  0   0.253  -8.2789   8.6139  4.5346
 QR8  H15  H  HCH1  0   0.256  -3.2569   3.2697  6.7051
 QR8  H16  H  HCH3  0   0.237  -3.4606   1.4801  8.2978
 QR8  H17  H  HCH3  0   0.234  -4.4694   0.5163  7.2311
 QR8  H18  H  HCH3  0   0.233  -2.7878   0.8276  6.8102
 QR8  H19  H  HCH2  0   0.241  -3.1484   2.0213  4.6589
 QR8  H20  H  HCH2  0   0.233  -4.0878   3.4831  4.6106
 QR8  H21  H  HCH1  0   0.229  -6.1924   2.1785  4.5446
 QR8  H22  H  HCH3  0   0.246  -5.7901   0.1436  5.6890
 QR8  H23  H  HCH3  0   0.235  -6.0726  -0.2779  4.0150
 QR8  H24  H  HCH3  0   0.222  -4.4319  -0.3007  4.6679
 QR8  H25  H  HCH1  0   0.206  -6.0229   1.3417  2.3263
 QR8  H26  H  HOH1  0   0.454  -4.1096   0.1359  2.5056
 QR8  H27  H  HCH1  0   0.240  -4.0513   3.6476  2.5184
 QR8  H28  H  HCH3  0   0.232  -3.9139   2.6359  0.3396
 QR8  H29  H  HCH3  0   0.218  -5.6620   2.5220  0.1819
 QR8  H30  H  HCH3  0   0.232  -4.8701   4.0902  0.1460
 QR8  H31  H  HCH1  0   0.222  -6.4223   3.7929  3.6073
 QR8  H32  H  HOH1  0   0.448  -7.9428   4.4998  2.0075
 QR8  H33  H  HCH1  0   0.267  -4.8085   5.6106  3.3472
 QR8  H34  H  HCH3  0   0.246  -5.3585   7.4315  1.6659
 QR8  H35  H  HCH3  0   0.246  -4.6180   6.0145  0.9508
 QR8  H36  H  HCH3  0   0.233  -6.3542   6.2731  0.7842

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
 QR8  C31  C4   single  1.531  0.020  1.531
 QR8  C30  C2   single  1.526  0.020  1.526
 QR8  C4   C3   single  1.539  0.020  1.539
 QR8  C4   C5   single  1.539  0.020  1.539
 QR8  O3   C3   single  1.404  0.020  1.404
 QR8  O7   C5   single  1.415  0.020  1.415
 QR8  C2   C3   single  1.552  0.020  1.552
 QR8  C2   C1   single  1.509  0.020  1.509
 QR8  C5   C6   single  1.546  0.020  1.546
 QR8  O1   C1   double  1.211  0.020  1.211
 QR8  C1   O2   single  1.323  0.020  1.323
 QR8  C6   C7   single  1.530  0.020  1.530
 QR8  C6   C32  single  1.529  0.020  1.529
 QR8  C7   C8   single  1.545  0.020  1.545
 QR8  O2   C13  single  1.446  0.020  1.446
 QR8  C13  C36  single  1.518  0.020  1.518
 QR8  C13  C12  single  1.531  0.020  1.531
 QR8  C8   C9   single  1.518  0.020  1.518
 QR8  C8   C33  single  1.526  0.020  1.526
 QR8  C11  C12  single  1.550  0.020  1.550
 QR8  C11  O12  single  1.414  0.020  1.414
 QR8  C11  C10  single  1.543  0.020  1.543
 QR8  C12  C35  single  1.526  0.020  1.526
 QR8  C9   O11  double  1.214  0.020  1.214
 QR8  C9   C10  single  1.519  0.020  1.519
 QR8  C10  C34  single  1.540  0.020  1.540
 QR8  C10  H1   single  0.970  0.020  1.090
 QR8  C34  H2   single  0.970  0.020  1.090
 QR8  C34  H3   single  0.970  0.020  1.090
 QR8  C34  H4   single  0.970  0.020  1.090
 QR8  C11  H5   single  0.970  0.020  1.090
 QR8  O12  H6   single  0.850  0.020  0.980
 QR8  C12  H7   single  0.970  0.020  1.090
 QR8  C35  H8   single  0.970  0.020  1.090
 QR8  C35  H9   single  0.970  0.020  1.090
 QR8  C35  H10  single  0.970  0.020  1.090
 QR8  C13  H11  single  0.970  0.020  1.090
 QR8  C36  H12  single  0.970  0.020  1.090
 QR8  C36  H13  single  0.970  0.020  1.090
 QR8  C36  H14  single  0.970  0.020  1.090
 QR8  C8   H15  single  0.970  0.020  1.090
 QR8  C33  H16  single  0.970  0.020  1.090
 QR8  C33  H17  single  0.970  0.020  1.090
 QR8  C33  H18  single  0.970  0.020  1.090
 QR8  C7   H19  single  0.970  0.020  1.090
 QR8  C7   H20  single  0.970  0.020  1.090
 QR8  C6   H21  single  0.970  0.020  1.090
 QR8  C32  H22  single  0.970  0.020  1.090
 QR8  C32  H23  single  0.970  0.020  1.090
 QR8  C32  H24  single  0.970  0.020  1.090
 QR8  C5   H25  single  0.970  0.020  1.090
 QR8  O7   H26  single  0.850  0.020  0.980
 QR8  C4   H27  single  0.970  0.020  1.090
 QR8  C31  H28  single  0.970  0.020  1.090
 QR8  C31  H29  single  0.970  0.020  1.090
 QR8  C31  H30  single  0.970  0.020  1.090
 QR8  C3   H31  single  0.970  0.020  1.090
 QR8  O3   H32  single  0.850  0.020  0.980
 QR8  C2   H33  single  0.970  0.020  1.090
 QR8  C30  H34  single  0.970  0.020  1.090
 QR8  C30  H35  single  0.970  0.020  1.090
 QR8  C30  H36  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
 QR8  C8   C9   C10  116.94  3.000
 QR8  C10  C9   O11  121.51  3.000
 QR8  C8   C9   O11  121.49  3.000
 QR8  H1   C10  C11  109.43  3.000
 QR8  H1   C10  C34  108.17  3.000
 QR8  C11  C10  C34  114.23  3.000
 QR8  H1   C10  C9   107.78  3.000
 QR8  C34  C10  C9   104.87  3.000
 QR8  C11  C10  C9   112.07  3.000
 QR8  H4   C34  H3   107.59  3.000
 QR8  H4   C34  H2   107.67  3.000
 QR8  H3   C34  H2   106.85  3.000
 QR8  H4   C34  C10  111.71  3.000
 QR8  H3   C34  C10  111.84  3.000
 QR8  H2   C34  C10  110.95  3.000
 QR8  H5   C11  C12  106.38  3.000
 QR8  H5   C11  O12  108.75  3.000
 QR8  C12  C11  O12  107.01  3.000
 QR8  H5   C11  C10  106.74  3.000
 QR8  O12  C11  C10  111.13  3.000
 QR8  C12  C11  C10  116.54  3.000
 QR8  H6   O12  C11  107.52  3.000
 QR8  H7   C12  C13  102.99  3.000
 QR8  H7   C12  C35  106.82  3.000
 QR8  C13  C12  C35  113.29  3.000
 QR8  H7   C12  C11  104.67  3.000
 QR8  C35  C12  C11  116.34  3.000
 QR8  C13  C12  C11  111.31  3.000
 QR8  H10  C35  H9   107.40  3.000
 QR8  H10  C35  H8   106.24  3.000
 QR8  H9   C35  H8   108.09  3.000
 QR8  H10  C35  C12  110.94  3.000
 QR8  H9   C35  C12  112.94  3.000
 QR8  H8   C35  C12  110.92  3.000
 QR8  H11  C13  O2   108.06  3.000
 QR8  H11  C13  C36  108.69  3.000
 QR8  O2   C13  C36  110.61  3.000
 QR8  H11  C13  C12  107.59  3.000
 QR8  C36  C13  C12  113.93  3.000
 QR8  O2   C13  C12  107.76  3.000
 QR8  H14  C36  H13  108.30  3.000
 QR8  H14  C36  H12  107.60  3.000
 QR8  H13  C36  H12  107.99  3.000
 QR8  H14  C36  C13  111.20  3.000
 QR8  H13  C36  C13  112.13  3.000
 QR8  H12  C36  C13  109.45  3.000
 QR8  C1   O2   C13  118.78  3.000
 QR8  H15  C8   C7   103.57  3.000
 QR8  H15  C8   C33  106.94  3.000
 QR8  C7   C8   C33  115.78  3.000
 QR8  H15  C8   C9   107.27  3.000
 QR8  C33  C8   C9   111.82  3.000
 QR8  C7   C8   C9   110.69  3.000
 QR8  H18  C33  H17  108.02  3.000
 QR8  H18  C33  H16  107.40  3.000
 QR8  H17  C33  H16  107.54  3.000
 QR8  H18  C33  C8   110.15  3.000
 QR8  H17  C33  C8   113.21  3.000
 QR8  H16  C33  C8   110.31  3.000
 QR8  H20  C7   H19  105.27  3.000
 QR8  H20  C7   C6   108.53  3.000
 QR8  H19  C7   C6   109.04  3.000
 QR8  H20  C7   C8   105.87  3.000
 QR8  H19  C7   C8   106.76  3.000
 QR8  C6   C7   C8   120.37  3.000
 QR8  H21  C6   C5   107.08  3.000
 QR8  H21  C6   C32  105.74  3.000
 QR8  C5   C6   C32  108.96  3.000
 QR8  H21  C6   C7   109.08  3.000
 QR8  C32  C6   C7   114.52  3.000
 QR8  C5   C6   C7   111.07  3.000
 QR8  H24  C32  H23  107.82  3.000
 QR8  H24  C32  H22  107.39  3.000
 QR8  H23  C32  H22  106.71  3.000
 QR8  H24  C32  C6   112.99  3.000
 QR8  H23  C32  C6   110.36  3.000
 QR8  H22  C32  C6   111.30  3.000
 QR8  H25  C5   C4   107.17  3.000
 QR8  H25  C5   O7   109.86  3.000
 QR8  C4   C5   O7   106.35  3.000
 QR8  H25  C5   C6   106.23  3.000
 QR8  O7   C5   C6   110.59  3.000
 QR8  C4   C5   C6   116.53  3.000
 QR8  H26  O7   C5   108.44  3.000
 QR8  H27  C4   C3   107.17  3.000
 QR8  H27  C4   C31  107.40  3.000
 QR8  C3   C4   C31  112.97  3.000
 QR8  H27  C4   C5   107.95  3.000
 QR8  C3   C4   C5   111.21  3.000
 QR8  C31  C4   C5   109.91  3.000
 QR8  H30  C31  H29  107.55  3.000
 QR8  H30  C31  H28  107.19  3.000
 QR8  H29  C31  H28  107.70  3.000
 QR8  H30  C31  C4   112.03  3.000
 QR8  H29  C31  C4   111.66  3.000
 QR8  H28  C31  C4   110.50  3.000
 QR8  H31  C3   C2   104.19  3.000
 QR8  H31  C3   O3   109.38  3.000
 QR8  C2   C3   O3   113.19  3.000
 QR8  H31  C3   C4   107.41  3.000
 QR8  C2   C3   C4   113.54  3.000
 QR8  O3   C3   C4   108.84  3.000
 QR8  H32  O3   C3   108.54  3.000
 QR8  H33  C2   C1   108.39  3.000
 QR8  H33  C2   C30  109.22  3.000
 QR8  C1   C2   C30  110.45  3.000
 QR8  H33  C2   C3   106.83  3.000
 QR8  C1   C2   C3   105.97  3.000
 QR8  C30  C2   C3   115.69  3.000
 QR8  H36  C30  H35  108.23  3.000
 QR8  H36  C30  H34  108.10  3.000
 QR8  H35  C30  H34  107.02  3.000
 QR8  H36  C30  C2   111.88  3.000
 QR8  H35  C30  C2   110.64  3.000
 QR8  H34  C30  C2   110.80  3.000
 QR8  O1   C1   C2   122.92  3.000
 QR8  O1   C1   O2   123.78  3.000
 QR8  C2   C1   O2   113.22  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
 QR8  Var_01  C2  C1  O2  C13  -173.08  30.0  1

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
 QR8  chir_01  C10  C11  C9   C34  positiv
 QR8  chir_02  C11  O12  C10  C12  positiv
 QR8  chir_03  C12  C13  C11  C35  negativ
 QR8  chir_04  C13  O2   C12  C36  negativ
 QR8  chir_05  C8   C7   C9   C33  negativ
 QR8  chir_06  C6   C32  C7   C5   negativ
 QR8  chir_07  C5   O7   C6   C4   negativ
 QR8  chir_08  C4   C5   C3   C31  positiv
 QR8  chir_09  C3   O3   C4   C2   negativ
 QR8  chir_10  C2   C30  C3   C1   positiv

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
 QR8  plan-1  O11  0.020
 QR8  plan-1  C9   0.020
 QR8  plan-1  C10  0.020
 QR8  plan-1  C8   0.020
 QR8  plan-2  O2   0.020
 QR8  plan-2  C2   0.020
 QR8  plan-2  C1   0.020
 QR8  plan-2  O1   0.020

