# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version 1.18.1-3865-
#   - file written: Wed May 20 02:57:54 2020
#   Inital geometry file: a 207 line input string
#   Ligand name: (3R,3aS,6aR)-hexahydrofuro[2,3-b]furan-3-yl {(2S,3R)-3-hydroxy-4-[({(3Z)-3-[1-(methylamino)ethylidene]-2-oxo-2,3-dihydro-1H-indol-5-yl}sulfonyl)(2-methylpropyl)amino]-1-phenylbutan-2-yl}carbamate
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CNC(\C)=C1/C(=O)Nc2ccc(cc12)[S](=O)(=O)N(CC(C)C)C[C@@H](O)[C@H](Cc3ccccc3)NC(=O)O[C@H]4CO[C@H]5OCC[C@@H]45
#
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
 0TQ  0TQ  '(3R,3aS,6aR)-hexahydrofuro[2,3-b]furan-3-yl {(2S,3R)-3-hydroxy-4-[({(3Z)-3-[1-(methylamino)ethylidene]-2-oxo-2,3-dihydro-1H-indol-5-yl}sulfonyl)(2-methylpropyl)amino]-1-phenylbutan-2-yl}carbamate'  ligand  87  45  .  2022-07-22  2022-07-26
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as OK (reasonable std)
;

data_comp_0TQ
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
 0TQ  O8   O  O     0  -0.508  -1.2120  -4.7269  -0.5428
 0TQ  C34  C  CR5   0   0.536  -1.4098  -3.6147  -0.0487
 0TQ  N3   N  NR15  0  -0.785  -0.6606  -3.0818   0.9778
 0TQ  C35  C  CR5   0  -0.214  -2.4136  -2.6272  -0.3866
 0TQ  C36  C  C     0   0.395  -3.3523  -2.8171  -1.4002
 0TQ  C37  C  CH3   0  -0.797  -4.3445  -1.7483  -1.7203
 0TQ  N4   N  NH1   0  -0.628  -3.3726  -3.9434  -2.0925
 0TQ  C38  C  CH3   0  -0.541  -4.2690  -4.2770  -3.1779
 0TQ  C32  C  CR56  0   0.074  -2.1994  -1.4949   0.4838
 0TQ  C31  C  CR56  0   0.392  -1.0996  -1.8278   1.3165
 0TQ  C30  C  CR16  0  -0.302  -0.6217  -0.9756   2.2931
 0TQ  C29  C  CR16  0  -0.274  -1.2182   0.2722   2.4346
 0TQ  C33  C  CR16  0  -0.382  -2.7899  -0.2524   0.6462
 0TQ  C28  C  CR6   0  -0.209  -2.2805   0.6181   1.6119
 0TQ  S1   S  S     0   1.384  -2.9155   2.2652   1.6452
 0TQ  O4   O  OS    0  -0.661  -4.3660   2.2150   1.5232
 0TQ  O5   O  OS    0  -0.659  -2.3348   2.9298   2.8061
 0TQ  N2   N  N     0  -0.595  -2.3347   2.9558   0.2721
 0TQ  C15  C  CH2   0  -0.269  -3.2127   3.4214  -0.7956
 0TQ  C16  C  CH1   0  -0.247  -3.3668   4.9415  -0.8491
 0TQ  C24  C  CH3   0  -0.655  -4.2588   5.3019  -2.0324
 0TQ  C23  C  CH3   0  -0.657  -3.9150   5.5106   0.4527
 0TQ  C14  C  CH2   0  -0.350  -0.8969   3.1520   0.1528
 0TQ  C6   C  CH1   0   0.031  -0.1734   1.9932  -0.5340
 0TQ  O3   O  OH1   0  -0.656  -0.5033   1.8674  -1.8982
 0TQ  C5   C  CH1   0  -0.086   1.3448   2.0402  -0.3000
 0TQ  C7   C  CH2   0  -0.555   2.0448   3.2002  -1.0213
 0TQ  C8   C  CR6   0   0.162   3.5138   3.2409  -0.7129
 0TQ  C10  C  CR16  0  -0.304   4.4367   2.6060  -1.5392
 0TQ  C12  C  CR16  0  -0.241   5.7904   2.6093  -1.2291
 0TQ  C13  C  CR16  0  -0.273   6.2415   3.2521  -0.0844
 0TQ  C11  C  CR16  0  -0.242   5.3297   3.8926   0.7453
 0TQ  C9   C  CR16  0  -0.298   3.9782   3.8841   0.4316
 0TQ  N1   N  NH1   0  -0.658   1.9040   0.7648  -0.6814
 0TQ  C3   C  C     0   0.763   2.6239  -0.0008   0.1567
 0TQ  O2   O  O     0  -0.506   3.0449   0.3351   1.2435
 0TQ  O1   O  O2    0  -0.490   2.8113  -1.2202  -0.3687
 0TQ  C4   C  CH1   0   0.031   3.5591  -2.1592   0.3938
 0TQ  C2   C  CH1   0  -0.401   3.6033  -3.4864  -0.3643
 0TQ  C26  C  CH2   0  -0.490   2.4588  -3.7561  -1.3470
 0TQ  C27  C  CH2   0  -0.170   2.2625  -5.2589  -1.2174
 0TQ  O7   O  O2    0  -0.499   2.6644  -5.5994   0.1139
 0TQ  C25  C  CH1   0   0.319   3.3011  -4.5336   0.7077
 0TQ  O6   O  O2    0  -0.508   2.4198  -3.8662   1.5950
 0TQ  C1   C  CH2   0  -0.222   2.9198  -2.5515   1.7421
 0TQ  H1   H  HNR5  0   0.405   0.1578  -3.5395   1.3580
 0TQ  H2   H  HCH3  0   0.273  -3.8272  -0.8434  -2.0415
 0TQ  H3   H  HCH3  0   0.297  -5.0412  -2.0251  -2.5058
 0TQ  H4   H  HCH3  0   0.279  -4.9279  -1.4989  -0.8340
 0TQ  H5   H  HNH1  0   0.422  -2.6725  -4.6315  -1.8360
 0TQ  H6   H  HCH3  0   0.270  -4.0268  -5.2826  -3.5080
 0TQ  H7   H  HCH3  0   0.255  -5.3122  -4.2671  -2.8635
 0TQ  H8   H  HCH3  0   0.254  -4.1507  -3.6039  -4.0271
 0TQ  H9   H  HCR6  0   0.270   0.1967  -1.2616   2.9399
 0TQ  H10  H  HCR6  0   0.278  -0.8392   0.9619   3.1752
 0TQ  H11  H  HCR6  0   0.261  -3.6236   0.0598   0.0345
 0TQ  H12  H  HCH2  0   0.249  -2.8179   3.0544  -1.7446
 0TQ  H13  H  HCH2  0   0.263  -4.1938   2.9645  -0.6725
 0TQ  H14  H  HCH1  0   0.222  -2.3798   5.3838  -1.0300
 0TQ  H15  H  HCH3  0   0.218  -5.2746   4.9263  -1.8876
 0TQ  H16  H  HCH3  0   0.233  -4.3216   6.3829  -2.1606
 0TQ  H17  H  HCH3  0   0.228  -3.8791   4.8801  -2.9647
 0TQ  H18  H  HCH3  0   0.224  -3.2539   5.3068   1.2959
 0TQ  H19  H  HCH3  0   0.229  -4.0286   6.5932   0.3832
 0TQ  H20  H  HCH3  0   0.217  -4.8943   5.0864   0.6836
 0TQ  H21  H  HCH2  0   0.268  -0.7339   4.0903  -0.3859
 0TQ  H22  H  HCH2  0   0.273  -0.4649   3.3131   1.1429
 0TQ  H23  H  HCH1  0   0.266  -0.5141   1.0643  -0.0762
 0TQ  H24  H  HOH1  0   0.449  -0.2809   2.6843  -2.3574
 0TQ  H25  H  HCH1  0   0.267   1.5055   2.1541   0.7740
 0TQ  H26  H  HCH2  0   0.248   1.9018   3.1065  -2.1012
 0TQ  H27  H  HCH2  0   0.264   1.5794   4.1420  -0.7181
 0TQ  H28  H  HCR6  0   0.241   4.0958   2.1093  -2.4398
 0TQ  H29  H  HCR6  0   0.250   6.4933   2.1111  -1.8849
 0TQ  H30  H  HCR6  0   0.251   7.2965   3.2588   0.1582
 0TQ  H31  H  HCR6  0   0.250   5.6724   4.4007   1.6377
 0TQ  H32  H  HCR6  0   0.242   3.2745   4.3889   1.0840
 0TQ  H33  H  HNH1  0   0.393   1.6141   0.3710  -1.5642
 0TQ  H34  H  HCH1  0   0.271   4.5642  -1.7658   0.5576
 0TQ  H35  H  HCH1  0   0.282   4.5714  -3.6560  -0.8371
 0TQ  H36  H  HCH2  0   0.250   1.5500  -3.2301  -1.0562
 0TQ  H37  H  HCH2  0   0.262   2.6994  -3.4619  -2.3670
 0TQ  H38  H  HCH2  0   0.240   1.2251  -5.5566  -1.3678
 0TQ  H39  H  HCH2  0   0.216   2.8878  -5.8099  -1.9258
 0TQ  H40  H  HCH1  0   0.233   4.1798  -4.8926   1.2594
 0TQ  H41  H  HCH2  0   0.237   3.6857  -2.5128   2.5246
 0TQ  H42  H  HCH2  0   0.245   2.1034  -1.9017   2.0497

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
 0TQ  O6   C25  single    1.418  0.020  1.418
 0TQ  O6   C1   single    1.414  0.020  1.414
 0TQ  C25  O7   single    1.376  0.020  1.376
 0TQ  C25  C2   single    1.529  0.020  1.529
 0TQ  C1   C4   single    1.543  0.020  1.543
 0TQ  O7   C27  single    1.432  0.020  1.432
 0TQ  C2   C4   single    1.529  0.020  1.529
 0TQ  C2   C26  single    1.532  0.020  1.532
 0TQ  C4   O1   single    1.422  0.020  1.422
 0TQ  C27  C26  single    1.521  0.020  1.521
 0TQ  O1   C3   single    1.341  0.020  1.341
 0TQ  C3   O2   double    1.213  0.020  1.213
 0TQ  C3   N1   single    1.344  0.020  1.344
 0TQ  C11  C13  aromatic  1.389  0.020  1.389
 0TQ  C11  C9   aromatic  1.387  0.020  1.387
 0TQ  N1   C5   single    1.444  0.020  1.444
 0TQ  C13  C12  aromatic  1.388  0.020  1.388
 0TQ  C9   C8   aromatic  1.393  0.020  1.393
 0TQ  C12  C10  aromatic  1.389  0.020  1.389
 0TQ  C8   C10  aromatic  1.392  0.020  1.392
 0TQ  C8   C7   single    1.502  0.020  1.502
 0TQ  C5   C7   single    1.535  0.020  1.535
 0TQ  C5   C6   single    1.537  0.020  1.537
 0TQ  C23  C16  single    1.523  0.020  1.523
 0TQ  O3   C6   single    1.409  0.020  1.409
 0TQ  C6   C14  single    1.529  0.020  1.529
 0TQ  C16  C24  single    1.525  0.020  1.525
 0TQ  C16  C15  single    1.529  0.020  1.529
 0TQ  C14  N2   single    1.456  0.020  1.456
 0TQ  C15  N2   single    1.459  0.020  1.459
 0TQ  N2   S1   single    1.643  0.020  1.643
 0TQ  O4   S1   double    1.457  0.020  1.457
 0TQ  O5   S1   double    1.458  0.020  1.458
 0TQ  S1   C28  single    1.766  0.020  1.766
 0TQ  C28  C29  aromatic  1.387  0.020  1.387
 0TQ  C28  C33  aromatic  1.396  0.020  1.396
 0TQ  C29  C30  aromatic  1.390  0.020  1.390
 0TQ  C33  C32  aromatic  1.385  0.020  1.385
 0TQ  C30  C31  aromatic  1.381  0.020  1.381
 0TQ  C32  C31  aromatic  1.419  0.020  1.419
 0TQ  C32  C35  single    1.444  0.020  1.444
 0TQ  C37  C36  single    1.493  0.020  1.493
 0TQ  C31  N3   single    1.371  0.020  1.371
 0TQ  C35  C36  double    1.394  0.020  1.394
 0TQ  C35  C34  single    1.448  0.020  1.448
 0TQ  C36  N4   single    1.322  0.020  1.322
 0TQ  N3   C34  single    1.378  0.020  1.378
 0TQ  C34  O8   double    1.233  0.020  1.233
 0TQ  N4   C38  single    1.447  0.020  1.447
 0TQ  N3   H1   single    0.860  0.020  1.020
 0TQ  C37  H2   single    0.970  0.020  1.090
 0TQ  C37  H3   single    0.970  0.020  1.090
 0TQ  C37  H4   single    0.970  0.020  1.090
 0TQ  N4   H5   single    0.860  0.020  1.020
 0TQ  C38  H6   single    0.970  0.020  1.090
 0TQ  C38  H7   single    0.970  0.020  1.090
 0TQ  C38  H8   single    0.970  0.020  1.090
 0TQ  C30  H9   single    0.930  0.020  1.080
 0TQ  C29  H10  single    0.930  0.020  1.080
 0TQ  C33  H11  single    0.930  0.020  1.080
 0TQ  C15  H12  single    0.970  0.020  1.090
 0TQ  C15  H13  single    0.970  0.020  1.090
 0TQ  C16  H14  single    0.970  0.020  1.090
 0TQ  C24  H15  single    0.970  0.020  1.090
 0TQ  C24  H16  single    0.970  0.020  1.090
 0TQ  C24  H17  single    0.970  0.020  1.090
 0TQ  C23  H18  single    0.970  0.020  1.090
 0TQ  C23  H19  single    0.970  0.020  1.090
 0TQ  C23  H20  single    0.970  0.020  1.090
 0TQ  C14  H21  single    0.970  0.020  1.090
 0TQ  C14  H22  single    0.970  0.020  1.090
 0TQ  C6   H23  single    0.970  0.020  1.090
 0TQ  O3   H24  single    0.850  0.020  0.980
 0TQ  C5   H25  single    0.970  0.020  1.090
 0TQ  C7   H26  single    0.970  0.020  1.090
 0TQ  C7   H27  single    0.970  0.020  1.090
 0TQ  C10  H28  single    0.930  0.020  1.080
 0TQ  C12  H29  single    0.930  0.020  1.080
 0TQ  C13  H30  single    0.930  0.020  1.080
 0TQ  C11  H31  single    0.930  0.020  1.080
 0TQ  C9   H32  single    0.930  0.020  1.080
 0TQ  N1   H33  single    0.860  0.020  1.020
 0TQ  C4   H34  single    0.970  0.020  1.090
 0TQ  C2   H35  single    0.970  0.020  1.090
 0TQ  C26  H36  single    0.970  0.020  1.090
 0TQ  C26  H37  single    0.970  0.020  1.090
 0TQ  C27  H38  single    0.970  0.020  1.090
 0TQ  C27  H39  single    0.970  0.020  1.090
 0TQ  C25  H40  single    0.970  0.020  1.090
 0TQ  C1   H41  single    0.970  0.020  1.090
 0TQ  C1   H42  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
 0TQ  C35  C34  N3   106.68  3.000
 0TQ  N3   C34  O8   124.06  3.000
 0TQ  C35  C34  O8   129.26  3.000
 0TQ  H1   N3   C31  125.44  3.000
 0TQ  H1   N3   C34  123.00  3.000
 0TQ  C31  N3   C34  111.32  3.000
 0TQ  C32  C35  C36  130.14  3.000
 0TQ  C36  C35  C34  122.92  3.000
 0TQ  C32  C35  C34  106.93  3.000
 0TQ  N4   C36  C37  119.16  3.000
 0TQ  N4   C36  C35  120.46  3.000
 0TQ  C37  C36  C35  120.38  3.000
 0TQ  H4   C37  H3   107.64  3.000
 0TQ  H4   C37  H2   107.67  3.000
 0TQ  H3   C37  H2   107.63  3.000
 0TQ  H4   C37  C36  110.19  3.000
 0TQ  H3   C37  C36  113.52  3.000
 0TQ  H2   C37  C36  109.99  3.000
 0TQ  H5   N4   C38  117.44  3.000
 0TQ  H5   N4   C36  115.77  3.000
 0TQ  C38  N4   C36  126.78  3.000
 0TQ  H8   C38  H7   108.85  3.000
 0TQ  H8   C38  H6   108.11  3.000
 0TQ  H7   C38  H6   108.05  3.000
 0TQ  H8   C38  N4   112.01  3.000
 0TQ  H7   C38  N4   112.00  3.000
 0TQ  H6   C38  N4   107.66  3.000
 0TQ  C33  C32  C31  118.16  3.000
 0TQ  C31  C32  C35  106.54  3.000
 0TQ  C33  C32  C35  135.29  3.000
 0TQ  C30  C31  C32  122.56  3.000
 0TQ  C32  C31  N3   108.53  3.000
 0TQ  C30  C31  N3   128.91  3.000
 0TQ  H9   C30  C29  120.07  3.000
 0TQ  H9   C30  C31  121.43  3.000
 0TQ  C29  C30  C31  118.51  3.000
 0TQ  H10  C29  C28  121.05  3.000
 0TQ  H10  C29  C30  119.48  3.000
 0TQ  C28  C29  C30  119.46  3.000
 0TQ  H11  C33  C28  119.54  3.000
 0TQ  H11  C33  C32  121.46  3.000
 0TQ  C28  C33  C32  118.99  3.000
 0TQ  S1   C28  C33  117.61  3.000
 0TQ  C33  C28  C29  122.28  3.000
 0TQ  S1   C28  C29  119.78  3.000
 0TQ  N2   S1   O5   109.45  3.000
 0TQ  O5   S1   O4   118.62  3.000
 0TQ  N2   S1   O4   107.25  3.000
 0TQ  O5   S1   C28  107.28  3.000
 0TQ  O4   S1   C28  108.93  3.000
 0TQ  N2   S1   C28  104.43  3.000
 0TQ  C14  N2   C15  119.43  3.000
 0TQ  C15  N2   S1   122.21  3.000
 0TQ  C14  N2   S1   118.31  3.000
 0TQ  H13  C15  H12  106.44  3.000
 0TQ  H13  C15  C16  109.28  3.000
 0TQ  H12  C15  C16  109.90  3.000
 0TQ  H13  C15  N2   109.00  3.000
 0TQ  H12  C15  N2   108.14  3.000
 0TQ  C16  C15  N2   113.81  3.000
 0TQ  H14  C16  C23  108.32  3.000
 0TQ  H14  C16  C24  107.64  3.000
 0TQ  C23  C16  C24  111.37  3.000
 0TQ  H14  C16  C15  108.43  3.000
 0TQ  C24  C16  C15  108.73  3.000
 0TQ  C23  C16  C15  112.21  3.000
 0TQ  H17  C24  H16  107.63  3.000
 0TQ  H17  C24  H15  107.68  3.000
 0TQ  H16  C24  H15  107.62  3.000
 0TQ  H17  C24  C16  111.59  3.000
 0TQ  H16  C24  C16  111.06  3.000
 0TQ  H15  C24  C16  111.08  3.000
 0TQ  H20  C23  H19  107.80  3.000
 0TQ  H20  C23  H18  107.92  3.000
 0TQ  H19  C23  H18  107.33  3.000
 0TQ  H20  C23  C16  111.00  3.000
 0TQ  H19  C23  C16  110.73  3.000
 0TQ  H18  C23  C16  111.89  3.000
 0TQ  H22  C14  H21  105.13  3.000
 0TQ  H22  C14  C6   109.38  3.000
 0TQ  H21  C14  C6   111.00  3.000
 0TQ  H22  C14  N2   109.64  3.000
 0TQ  H21  C14  N2   107.64  3.000
 0TQ  C6   C14  N2   113.70  3.000
 0TQ  H23  C6   C5   105.72  3.000
 0TQ  H23  C6   O3   104.91  3.000
 0TQ  C5   C6   O3   112.42  3.000
 0TQ  H23  C6   C14  108.01  3.000
 0TQ  O3   C6   C14  113.06  3.000
 0TQ  C5   C6   C14  112.08  3.000
 0TQ  H24  O3   C6   109.37  3.000
 0TQ  H25  C5   N1   107.16  3.000
 0TQ  H25  C5   C7   108.43  3.000
 0TQ  N1   C5   C7   111.52  3.000
 0TQ  H25  C5   C6   107.36  3.000
 0TQ  C7   C5   C6   113.71  3.000
 0TQ  N1   C5   C6   108.38  3.000
 0TQ  H27  C7   H26  106.98  3.000
 0TQ  H27  C7   C8   109.64  3.000
 0TQ  H26  C7   C8   109.46  3.000
 0TQ  H27  C7   C5   109.06  3.000
 0TQ  H26  C7   C5   109.86  3.000
 0TQ  C8   C7   C5   111.72  3.000
 0TQ  C9   C8   C10  118.52  3.000
 0TQ  C10  C8   C7   120.95  3.000
 0TQ  C9   C8   C7   120.50  3.000
 0TQ  H28  C10  C12  119.56  3.000
 0TQ  H28  C10  C8   119.60  3.000
 0TQ  C12  C10  C8   120.84  3.000
 0TQ  H29  C12  C13  120.10  3.000
 0TQ  H29  C12  C10  119.77  3.000
 0TQ  C13  C12  C10  120.13  3.000
 0TQ  H30  C13  C11  120.20  3.000
 0TQ  H30  C13  C12  120.29  3.000
 0TQ  C11  C13  C12  119.51  3.000
 0TQ  H31  C11  C9   119.84  3.000
 0TQ  H31  C11  C13  120.06  3.000
 0TQ  C9   C11  C13  120.10  3.000
 0TQ  H32  C9   C11  119.55  3.000
 0TQ  H32  C9   C8   119.55  3.000
 0TQ  C11  C9   C8   120.90  3.000
 0TQ  H33  N1   C3   118.49  3.000
 0TQ  H33  N1   C5   117.68  3.000
 0TQ  C3   N1   C5   123.08  3.000
 0TQ  O1   C3   O2   123.67  3.000
 0TQ  O2   C3   N1   125.94  3.000
 0TQ  O1   C3   N1   110.39  3.000
 0TQ  C4   O1   C3   117.63  3.000
 0TQ  H34  C4   C1   110.00  3.000
 0TQ  H34  C4   C2   111.13  3.000
 0TQ  C1   C4   C2   102.97  3.000
 0TQ  H34  C4   O1   109.07  3.000
 0TQ  C2   C4   O1   108.81  3.000
 0TQ  C1   C4   O1   114.75  3.000
 0TQ  H35  C2   C25  111.89  3.000
 0TQ  H35  C2   C26  110.95  3.000
 0TQ  C25  C2   C26  100.46  3.000
 0TQ  H35  C2   C4   112.06  3.000
 0TQ  C26  C2   C4   116.69  3.000
 0TQ  C25  C2   C4   103.96  3.000
 0TQ  H37  C26  H36  107.70  3.000
 0TQ  H37  C26  C27  112.05  3.000
 0TQ  H36  C26  C27  110.28  3.000
 0TQ  H37  C26  C2   112.85  3.000
 0TQ  H36  C26  C2   111.52  3.000
 0TQ  C27  C26  C2   102.45  3.000
 0TQ  H39  C27  H38  108.50  3.000
 0TQ  H39  C27  O7   108.78  3.000
 0TQ  H38  C27  O7   109.31  3.000
 0TQ  H39  C27  C26  111.64  3.000
 0TQ  H38  C27  C26  112.39  3.000
 0TQ  O7   C27  C26  106.14  3.000
 0TQ  C25  O7   C27  110.30  3.000
 0TQ  H40  C25  O6   109.69  3.000
 0TQ  H40  C25  O7   109.50  3.000
 0TQ  O6   C25  O7   110.31  3.000
 0TQ  H40  C25  C2   114.72  3.000
 0TQ  O7   C25  C2   108.63  3.000
 0TQ  O6   C25  C2   103.85  3.000
 0TQ  C1   O6   C25  106.44  3.000
 0TQ  H42  C1   H41  107.55  3.000
 0TQ  H42  C1   O6   108.63  3.000
 0TQ  H41  C1   O6   110.75  3.000
 0TQ  H42  C1   C4   113.96  3.000
 0TQ  H41  C1   C4   109.00  3.000
 0TQ  O6   C1   C4   106.98  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
 0TQ  CONST_01  C29  C28  C33  C32     0.00   0.0  0
 0TQ  CONST_02  C29  C30  C31  C32     0.00   0.0  0
 0TQ  CONST_03  C28  C29  C30  C31     0.00   0.0  0
 0TQ  CONST_04  C28  C33  C32  C31     0.00   0.0  0
 0TQ  CONST_05  C33  C28  C29  C30     0.00   0.0  0
 0TQ  CONST_06  C33  C32  C31  C30     0.00   0.0  0
 0TQ  CONST_07  C13  C11  C9   C8      0.00   0.0  0
 0TQ  CONST_08  C13  C12  C10  C8      0.00   0.0  0
 0TQ  CONST_09  C11  C13  C12  C10     0.00   0.0  0
 0TQ  CONST_10  C11  C9   C8   C10     0.00   0.0  0
 0TQ  CONST_11  C9   C11  C13  C12     0.00   0.0  0
 0TQ  CONST_12  C9   C8   C10  C12     0.00   0.0  0
 0TQ  CONST_13  C31  N3   C34  C35     0.00   0.0  0
 0TQ  CONST_14  S1   C28  C33  C32   180.00   0.0  0
 0TQ  CONST_15  S1   C28  C29  C30   180.00   0.0  0
 0TQ  CONST_16  C11  C9   C8   C7    180.00   0.0  0
 0TQ  CONST_17  C12  C10  C8   C7    180.00   0.0  0
 0TQ  CONST_18  C31  N3   C34  O8    180.00   0.0  0
 0TQ  CONST_19  H9   C30  C31  N3      0.00   0.0  0
 0TQ  CONST_20  H11  C33  C32  C35     0.00   0.0  0
 0TQ  CONST_21  H10  C29  C30  C31   180.00   0.0  0
 0TQ  CONST_22  H31  C11  C9   C8    180.00   0.0  0
 0TQ  CONST_23  H29  C12  C10  C8    180.00   0.0  0
 0TQ  CONST_24  H30  C13  C12  C10   180.00   0.0  0
 0TQ  CONST_25  H32  C9   C8   C10   180.00   0.0  0
 0TQ  CONST_26  H28  C10  C12  C13   180.00   0.0  0
 0TQ  CONST_27  H1   N3   C34  C35   180.00   0.0  0
 0TQ  Var_01    O7   C27  C26  C2     28.54  30.0  1
 0TQ  Var_02    H41  C1   O6   C25   -85.45  30.0  1
 0TQ  Var_03    C37  C36  C35  C34  -178.71  30.0  2
 0TQ  Var_04    N2   S1   C28  C29   104.18  30.0  2
 0TQ  Var_05    C9   C8   C7   C5    -84.78  30.0  3
 0TQ  Var_06    C38  N4   C36  C35  -179.13  30.0  2
 0TQ  Var_07    C14  N2   S1   C28   -65.83  30.0  3
 0TQ  Var_08    H2   C37  C36  C35    61.16  30.0  3
 0TQ  Var_09    C6   C14  N2   S1     92.38  30.0  2
 0TQ  Var_10    C16  C15  N2   S1    104.69  30.0  2
 0TQ  Var_11    C23  C16  C15  N2    -58.52  30.0  1
 0TQ  Var_12    O1   C3   N1   C5    168.89  30.0  1
 0TQ  Var_13    H6   C38  N4   C36  -178.89  30.0  3
 0TQ  Var_14    H18  C23  C16  C15    61.12  30.0  3
 0TQ  Var_15    H15  C24  C16  C15    65.38  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
 0TQ  chir_01  C6   C5   O3  C14  positiv
 0TQ  chir_02  C5   N1   C7  C6   negativ
 0TQ  chir_03  C4   O1   C2  C1   positiv
 0TQ  chir_04  C2   C25  C4  C26  positiv
 0TQ  chir_05  C25  O7   O6  C2   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
 0TQ  plan-1  C7   0.020
 0TQ  plan-1  C8   0.020
 0TQ  plan-1  C10  0.020
 0TQ  plan-1  C12  0.020
 0TQ  plan-1  C13  0.020
 0TQ  plan-1  C11  0.020
 0TQ  plan-1  C9   0.020
 0TQ  plan-1  H28  0.020
 0TQ  plan-1  H29  0.020
 0TQ  plan-1  H30  0.020
 0TQ  plan-1  H31  0.020
 0TQ  plan-1  H32  0.020
 0TQ  plan-2  O8   0.020
 0TQ  plan-2  C34  0.020
 0TQ  plan-2  N3   0.020
 0TQ  plan-2  C35  0.020
 0TQ  plan-2  C36  0.020
 0TQ  plan-2  C32  0.020
 0TQ  plan-2  C31  0.020
 0TQ  plan-2  C30  0.020
 0TQ  plan-2  C29  0.020
 0TQ  plan-2  C33  0.020
 0TQ  plan-2  C28  0.020
 0TQ  plan-2  S1   0.020
 0TQ  plan-2  H1   0.020
 0TQ  plan-2  H9   0.020
 0TQ  plan-2  H10  0.020
 0TQ  plan-2  H11  0.020
 0TQ  plan-3  N1   0.020
 0TQ  plan-3  C3   0.020
 0TQ  plan-3  O2   0.020
 0TQ  plan-3  O1   0.020

