# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version 1.18.1-3865-
#   - file written: Sat Jun 20 20:13:10 2020
#   Inital geometry file: a 201 line input string
#   Ligand name: ({4-[(2S,3R)-2-({[(3R,3aS,6aR)-hexahydrofuro[2,3-b]furan-3-yloxy]carbonyl}amino)-3-hydroxy-4-{[(4-methoxyphenyl)sulfonyl](2-methylpropyl)amino}butyl]phenoxy}methyl)phosphonic acid
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: COc1ccc(cc1)[S](=O)(=O)N(CC(C)C)C[C@@H](O)[C@H](Cc2ccc(OC[P](O)(O)=O)cc2)NC(=O)O[C@H]3CO[C@H]4OCC[C@@H]34
#
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
 QFI  QFI  '({4-[(2S,3R)-2-({[(3R,3aS,6aR)-hexahydrofuro[2,3-b]furan-3-yloxy]carbonyl}amino)-3-hydroxy-4-{[(4-methoxyphenyl)sulfonyl](2-methylpropyl)amino}butyl]phenoxy}methyl)phosphonic acid'  ligand  84  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_QFI
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
 QFI  C     C  CR15   0  -0.436   3.1873   4.6664  -1.3071
 QFI  O     O  O2     0  -0.496   4.9231   3.0623  -1.5334
 QFI  C5    C  CH1    0   0.027   2.7022   3.2666  -0.9314
 QFI  O4    O  O2     0  -0.499   1.3919   2.9535  -1.3669
 QFI  C4    C  C      0   0.766   0.3702   3.5593  -0.7395
 QFI  N1    N  NH1    0  -0.651  -0.7796   3.3257  -1.3915
 QFI  C6    C  CH1    0  -0.139  -2.0611   3.8187  -0.9512
 QFI  C7    C  CH1    0   0.087  -2.9092   2.7132  -0.2970
 QFI  C15   C  CH2    0  -0.346  -3.2612   1.6113  -1.2830
 QFI  N2    N  N      0  -0.552  -4.1475   0.5780  -0.7472
 QFI  C16   C  CH2    0  -0.301  -3.6676  -0.8003  -0.8861
 QFI  C17   C  CH1    0  -0.235  -2.6558  -1.1780   0.1919
 QFI  C24   C  CH3    0  -0.649  -3.2791  -1.1192   1.5792
 QFI  C25   C  CH3    0  -0.657  -2.1064  -2.5668  -0.1165
 QFI  S     S  S     -1   1.361  -5.7668   0.8457  -0.9155
 QFI  C18   C  CR6    0  -0.214  -6.1372   0.6832  -2.6337
 QFI  C19   C  CR16   0  -0.225  -6.1672   1.8066  -3.4475
 QFI  C20   C  CR16   0  -0.375  -6.4084   1.6787  -4.8067
 QFI  C21   C  CR6    0   0.405  -6.6238   0.4158  -5.3573
 QFI  O1    O  O2     0  -0.459  -6.8631   0.1906  -6.6527
 QFI  C26   C  CH3    0  -0.443  -6.8700   1.2886  -7.5489
 QFI  C22   C  CR16   0  -0.330  -6.6027  -0.7123  -4.5282
 QFI  C23   C  CR16   0  -0.223  -6.3623  -0.5808  -3.1780
 QFI  O7    O  OS     0  -0.652  -6.0114   2.2325  -0.5478
 QFI  O8    O  OS     0  -0.651  -6.4582  -0.2146  -0.1999
 QFI  O6    O  OH1    0  -0.646  -2.2165   2.1191   0.7705
 QFI  C8    C  CH2    0  -0.568  -2.7805   4.5440  -2.0963
 QFI  C9    C  CR6    0   0.141  -2.0596   5.8006  -2.4932
 QFI  C10   C  CR16   0  -0.289  -2.2789   7.0011  -1.8167
 QFI  C12   C  CR16   0  -0.339  -1.5724   8.1470  -2.1304
 QFI  C14   C  CR6    0   0.372  -0.6045   8.1313  -3.1412
 QFI  O40   O  O2     0  -0.473   0.0416   9.2836  -3.3734
 QFI  C41   C  CH2    0  -0.505   1.1281   9.3036  -4.2985
 QFI  P42   P  P      0   1.157   1.7929  11.0414  -4.4664
 QFI  O45   O  OP    -1  -0.904   2.9669  10.8381  -5.4305
 QFI  O44   O  OP    -1  -0.902   2.2033  11.4623  -3.0541
 QFI  O43   O  O      0  -0.904   0.6329  11.8515  -5.0511
 QFI  C13   C  CR16   0  -0.373  -0.3817   6.9410  -3.8308
 QFI  C11   C  CR16   0  -0.292  -1.1061   5.8006  -3.5017
 QFI  O5    O  O      0  -0.510   0.5002   4.2222   0.2677
 QFI  C3    C  CH2    0  -0.207   3.6933   2.3800  -1.6776
 QFI  C27   C  CR15   0   0.338   4.6941   4.4454  -1.5401
 QFI  O9    O  O      0  -0.503   5.0091   4.9961  -2.7904
 QFI  C2    C  CH2    0  -0.172   3.9398   5.8174  -3.2353
 QFI  C1    C  CH2    0  -0.487   2.6881   5.1804  -2.6584
 QFI  H     H  HCR5   0   0.288   3.0101   5.3953  -0.5171
 QFI  H5    H  HCH1   0   0.268   2.7951   3.1063   0.1458
 QFI  HN1   H  HNH1   0   0.398  -0.7357   2.7846  -2.2415
 QFI  H6    H  HCH1   0   0.277  -1.8699   4.5612  -0.1728
 QFI  H7    H  HCH1   0   0.229  -3.8320   3.1925   0.0484
 QFI  H151  H  HCH2   0   0.272  -2.3442   1.1057  -1.5919
 QFI  H152  H  HCH2   0   0.265  -3.6761   2.0437  -2.1993
 QFI  H161  H  HCH2   0   0.247  -3.2305  -0.9328  -1.8826
 QFI  H162  H  HCH2   0   0.256  -4.5097  -1.4905  -0.8220
 QFI  H17   H  HCH1   0   0.231  -1.8252  -0.4656   0.1586
 QFI  H241  H  HCH3   0   0.208  -4.1133  -1.8199   1.6653
 QFI  H242  H  HCH3   0   0.221  -2.5454  -1.3819   2.3432
 QFI  H243  H  HCH3   0   0.236  -3.6494  -0.1200   1.8022
 QFI  H251  H  HCH3   0   0.216  -2.8989  -3.3183  -0.0909
 QFI  H252  H  HCH3   0   0.232  -1.3514  -2.8595   0.6141
 QFI  H253  H  HCH3   0   0.227  -1.6429  -2.6057  -1.1042
 QFI  H19   H  HCR6   0   0.285  -6.0189   2.7958  -3.0360
 QFI  H20   H  HCR6   0   0.295  -6.4315   2.5722  -5.4147
 QFI  H261  H  HCH3   0   0.236  -7.6631   2.0016  -7.3113
 QFI  H262  H  HCH3   0   0.266  -7.0523   0.8758  -8.5372
 QFI  H263  H  HCH3   0   0.236  -5.9109   1.8115  -7.5552
 QFI  H22   H  HCR6   0   0.279  -6.7847  -1.6903  -4.9543
 QFI  H23   H  HCR6   0   0.284  -6.3614  -1.4645  -2.5541
 QFI  HO6   H  HOH1   0   0.450  -2.0699   2.7847   1.4498
 QFI  H81   H  HCH2   0   0.253  -2.8719   3.8849  -2.9641
 QFI  H82   H  HCH2   0   0.261  -3.7994   4.7729  -1.7729
 QFI  H10   H  HCR6   0   0.244  -3.0156   7.0410  -1.0220
 QFI  H12   H  HCR6   0   0.251  -1.7602   9.0678  -1.5909
 QFI  H411  H  HCH2   0   0.192   0.7969   8.9367  -5.2785
 QFI  H412  H  HCH2   0   0.187   1.9138   8.6160  -3.9540
 QFI  H13   H  HCR6   0   0.267   0.3519   6.8774  -4.6222
 QFI  H11   H  HCR6   0   0.238  -0.9109   4.8890  -4.0545
 QFI  H31   H  HCH2   0   0.253   3.7943   1.3836  -1.2471
 QFI  H32   H  HCH2   0   0.220   3.4024   2.2695  -2.7301
 QFI  H27   H  HCR5   0   0.224   5.3371   4.8841  -0.7707
 QFI  H21   H  HCH2   0   0.240   3.9504   5.8444  -4.3255
 QFI  H22A  H  HCH2   0   0.211   4.0636   6.8441  -2.8694
 QFI  H11A  H  HCH2   0   0.270   1.8626   5.8846  -2.5680
 QFI  H12A  H  HCH2   0   0.244   2.3520   4.3646  -3.3018

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
 QFI  C    C1    single    1.529  0.020  1.529
 QFI  C    C27   single    1.541  0.020  1.541
 QFI  C    C5    single    1.528  0.020  1.528
 QFI  C    H     single    0.970  0.020  1.090
 QFI  O    C27   single    1.402  0.020  1.402
 QFI  O    C3    single    1.414  0.020  1.414
 QFI  C5   O4    single    1.416  0.020  1.416
 QFI  C5   C3    single    1.525  0.020  1.525
 QFI  C5   H5    single    0.970  0.020  1.090
 QFI  O4   C4    single    1.343  0.020  1.343
 QFI  C4   N1    single    1.342  0.020  1.342
 QFI  C4   O5    double    1.213  0.020  1.213
 QFI  N1   C6    single    1.442  0.020  1.442
 QFI  N1   HN1   single    0.860  0.020  1.020
 QFI  C6   C8    single    1.535  0.020  1.535
 QFI  C6   C7    single    1.539  0.020  1.539
 QFI  C6   H6    single    0.970  0.020  1.090
 QFI  C7   C15   single    1.520  0.020  1.520
 QFI  C7   O6    single    1.404  0.020  1.404
 QFI  C7   H7    single    0.970  0.020  1.090
 QFI  C15  N2    single    1.463  0.020  1.463
 QFI  C15  H151  single    0.970  0.020  1.090
 QFI  C15  H152  single    0.970  0.020  1.090
 QFI  N2   S     single    1.650  0.020  1.650
 QFI  N2   C16   single    1.466  0.020  1.466
 QFI  C16  C17   single    1.526  0.020  1.526
 QFI  C16  H161  single    0.970  0.020  1.090
 QFI  C16  H162  single    0.970  0.020  1.090
 QFI  C17  C24   single    1.522  0.020  1.522
 QFI  C17  C25   single    1.525  0.020  1.525
 QFI  C17  H17   single    0.970  0.020  1.090
 QFI  C24  H241  single    0.970  0.020  1.090
 QFI  C24  H242  single    0.970  0.020  1.090
 QFI  C24  H243  single    0.970  0.020  1.090
 QFI  C25  H251  single    0.970  0.020  1.090
 QFI  C25  H252  single    0.970  0.020  1.090
 QFI  C25  H253  single    0.970  0.020  1.090
 QFI  S    O7    double    1.455  0.020  1.455
 QFI  S    C18   single    1.765  0.020  1.765
 QFI  S    O8    double    1.454  0.020  1.454
 QFI  C18  C19   aromatic  1.388  0.020  1.388
 QFI  C18  C23   aromatic  1.395  0.020  1.395
 QFI  C19  C20   aromatic  1.386  0.020  1.386
 QFI  C19  H19   single    0.930  0.020  1.080
 QFI  C20  C21   aromatic  1.395  0.020  1.395
 QFI  C20  H20   single    0.930  0.020  1.080
 QFI  C21  O1    single    1.336  0.020  1.336
 QFI  C21  C22   aromatic  1.400  0.020  1.400
 QFI  O1   C26   single    1.417  0.020  1.417
 QFI  C26  H261  single    0.970  0.020  1.090
 QFI  C26  H262  single    0.970  0.020  1.090
 QFI  C26  H263  single    0.970  0.020  1.090
 QFI  C22  C23   aromatic  1.378  0.020  1.378
 QFI  C22  H22   single    0.930  0.020  1.080
 QFI  C23  H23   single    0.930  0.020  1.080
 QFI  O6   HO6   single    0.850  0.020  0.980
 QFI  C8   C9    single    1.502  0.020  1.502
 QFI  C8   H81   single    0.970  0.020  1.090
 QFI  C8   H82   single    0.970  0.020  1.090
 QFI  C9   C10   aromatic  1.395  0.020  1.395
 QFI  C9   C11   aromatic  1.388  0.020  1.388
 QFI  C10  C12   aromatic  1.382  0.020  1.382
 QFI  C10  H10   single    0.930  0.020  1.080
 QFI  C12  C14   aromatic  1.400  0.020  1.400
 QFI  C12  H12   single    0.930  0.020  1.080
 QFI  C14  O40   single    1.341  0.020  1.341
 QFI  C14  C13   aromatic  1.394  0.020  1.394
 QFI  O40  C41   single    1.427  0.020  1.427
 QFI  C41  P42   single    1.868  0.020  1.868
 QFI  C41  H411  single    0.970  0.020  1.090
 QFI  C41  H412  single    0.970  0.020  1.090
 QFI  P42  O43   deloc     1.531  0.020  1.531
 QFI  P42  O45   deloc     1.533  0.020  1.533
 QFI  P42  O44   deloc     1.530  0.020  1.530
 QFI  C13  C11   aromatic  1.391  0.020  1.391
 QFI  C13  H13   single    0.930  0.020  1.080
 QFI  C11  H11   single    0.930  0.020  1.080
 QFI  C3   H31   single    0.970  0.020  1.090
 QFI  C3   H32   single    0.970  0.020  1.090
 QFI  C27  O9    single    1.402  0.020  1.402
 QFI  C27  H27   single    0.970  0.020  1.090
 QFI  O9   C2    single    1.420  0.020  1.420
 QFI  C2   C1    single    1.518  0.020  1.518
 QFI  C2   H21   single    0.970  0.020  1.090
 QFI  C2   H22A  single    0.970  0.020  1.090
 QFI  C1   H11A  single    0.970  0.020  1.090
 QFI  C1   H12A  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
 QFI  H     C    C1    111.26  3.000
 QFI  H     C    C27   111.39  3.000
 QFI  C1    C    C27   103.52  3.000
 QFI  H     C    C5    112.51  3.000
 QFI  C27   C    C5    102.49  3.000
 QFI  C1    C    C5    114.92  3.000
 QFI  C27   O    C3    109.49  3.000
 QFI  H5    C5   C3    109.98  3.000
 QFI  H5    C5   O4    110.45  3.000
 QFI  C3    C5   O4    108.81  3.000
 QFI  H5    C5   C     110.47  3.000
 QFI  C3    C5   C     101.88  3.000
 QFI  O4    C5   C     114.88  3.000
 QFI  C4    O4   C5    117.42  3.000
 QFI  O5    C4   N1    126.19  3.000
 QFI  O5    C4   O4    123.56  3.000
 QFI  N1    C4   O4    110.25  3.000
 QFI  HN1   N1   C6    118.65  3.000
 QFI  HN1   N1   C4    117.74  3.000
 QFI  C6    N1   C4    123.60  3.000
 QFI  H6    C6   C8    107.01  3.000
 QFI  H6    C6   C7    106.36  3.000
 QFI  C8    C6   C7    113.47  3.000
 QFI  H6    C6   N1    107.12  3.000
 QFI  C7    C6   N1    111.95  3.000
 QFI  C8    C6   N1    110.51  3.000
 QFI  H7    C7   O6    111.15  3.000
 QFI  H7    C7   C15   109.06  3.000
 QFI  O6    C7   C15   107.49  3.000
 QFI  H7    C7   C6    106.49  3.000
 QFI  O6    C7   C6    110.80  3.000
 QFI  C15   C7   C6    111.87  3.000
 QFI  H152  C15  H151  105.33  3.000
 QFI  H152  C15  N2    110.84  3.000
 QFI  H151  C15  N2    106.58  3.000
 QFI  H152  C15  C7    110.15  3.000
 QFI  H151  C15  C7    108.95  3.000
 QFI  N2    C15  C7    114.51  3.000
 QFI  S     N2   C16   117.65  3.000
 QFI  C16   N2   C15   115.53  3.000
 QFI  S     N2   C15   116.27  3.000
 QFI  H162  C16  H161  106.55  3.000
 QFI  H162  C16  C17   108.29  3.000
 QFI  H161  C16  C17   110.36  3.000
 QFI  H162  C16  N2    109.67  3.000
 QFI  H161  C16  N2    109.29  3.000
 QFI  C17   C16  N2    112.51  3.000
 QFI  H17   C17  C25   108.25  3.000
 QFI  H17   C17  C24   108.26  3.000
 QFI  C25   C17  C24   111.53  3.000
 QFI  H17   C17  C16   108.70  3.000
 QFI  C25   C17  C16   108.75  3.000
 QFI  C24   C17  C16   111.27  3.000
 QFI  H243  C24  H242  107.83  3.000
 QFI  H243  C24  H241  108.23  3.000
 QFI  H242  C24  H241  107.68  3.000
 QFI  H243  C24  C17   111.19  3.000
 QFI  H242  C24  C17   110.70  3.000
 QFI  H241  C24  C17   111.07  3.000
 QFI  H253  C25  H252  107.61  3.000
 QFI  H253  C25  H251  107.74  3.000
 QFI  H252  C25  H251  107.57  3.000
 QFI  H253  C25  C17   111.61  3.000
 QFI  H252  C25  C17   111.00  3.000
 QFI  H251  C25  C17   111.12  3.000
 QFI  O8    S    O7    119.38  3.000
 QFI  O8    S    C18   108.19  3.000
 QFI  O7    S    C18   107.36  3.000
 QFI  O8    S    N2    107.34  3.000
 QFI  C18   S    N2    106.88  3.000
 QFI  O7    S    N2    107.08  3.000
 QFI  C23   C18  C19   120.09  3.000
 QFI  C23   C18  S     119.82  3.000
 QFI  C19   C18  S     120.06  3.000
 QFI  H19   C19  C20   118.77  3.000
 QFI  H19   C19  C18   120.95  3.000
 QFI  C20   C19  C18   120.27  3.000
 QFI  H20   C20  C21   121.55  3.000
 QFI  H20   C20  C19   118.61  3.000
 QFI  C21   C20  C19   119.84  3.000
 QFI  C22   C21  O1    116.17  3.000
 QFI  C22   C21  C20   119.57  3.000
 QFI  O1    C21  C20   124.26  3.000
 QFI  C26   O1   C21   118.90  3.000
 QFI  H263  C26  H262  108.90  3.000
 QFI  H263  C26  H261  109.04  3.000
 QFI  H262  C26  H261  108.90  3.000
 QFI  H263  C26  O1    111.73  3.000
 QFI  H262  C26  O1    106.36  3.000
 QFI  H261  C26  O1    111.82  3.000
 QFI  H22   C22  C23   120.10  3.000
 QFI  H22   C22  C21   119.49  3.000
 QFI  C23   C22  C21   120.40  3.000
 QFI  H23   C23  C22   119.17  3.000
 QFI  H23   C23  C18   121.01  3.000
 QFI  C22   C23  C18   119.82  3.000
 QFI  HO6   O6   C7    108.61  3.000
 QFI  H82   C8   H81   106.44  3.000
 QFI  H82   C8   C9    110.51  3.000
 QFI  H81   C8   C9    109.55  3.000
 QFI  H82   C8   C6    108.36  3.000
 QFI  H81   C8   C6    110.28  3.000
 QFI  C9    C8   C6    111.57  3.000
 QFI  C11   C9   C10   117.41  3.000
 QFI  C11   C9   C8    121.45  3.000
 QFI  C10   C9   C8    121.08  3.000
 QFI  H10   C10  C12   118.88  3.000
 QFI  H10   C10  C9    119.59  3.000
 QFI  C12   C10  C9    121.52  3.000
 QFI  H12   C12  C14   119.27  3.000
 QFI  H12   C12  C10   120.19  3.000
 QFI  C14   C12  C10   120.53  3.000
 QFI  C13   C14  O40   124.82  3.000
 QFI  C13   C14  C12   118.53  3.000
 QFI  O40   C14  C12   116.65  3.000
 QFI  C41   O40  C14   119.41  3.000
 QFI  H412  C41  H411  106.64  3.000
 QFI  H412  C41  P42   110.83  3.000
 QFI  H411  C41  P42   109.76  3.000
 QFI  H412  C41  O40   109.40  3.000
 QFI  H411  C41  O40   110.14  3.000
 QFI  P42   C41  O40   110.02  3.000
 QFI  O43   P42  O44   114.22  3.000
 QFI  O44   P42  O45   114.31  3.000
 QFI  O43   P42  O45   114.23  3.000
 QFI  O44   P42  C41   105.57  3.000
 QFI  O45   P42  C41   101.87  3.000
 QFI  O43   P42  C41   104.89  3.000
 QFI  H13   C13  C11   118.59  3.000
 QFI  H13   C13  C14   121.40  3.000
 QFI  C11   C13  C14   120.01  3.000
 QFI  H11   C11  C13   118.38  3.000
 QFI  H11   C11  C9    119.63  3.000
 QFI  C13   C11  C9    122.00  3.000
 QFI  H32   C3   H31   108.13  3.000
 QFI  H32   C3   C5    110.83  3.000
 QFI  H31   C3   C5    113.48  3.000
 QFI  H32   C3   O     112.14  3.000
 QFI  H31   C3   O     108.68  3.000
 QFI  C5    C3   O     103.58  3.000
 QFI  H27   C27  O9    109.72  3.000
 QFI  H27   C27  O     107.23  3.000
 QFI  O9    C27  O     110.80  3.000
 QFI  H27   C27  C     114.25  3.000
 QFI  O9    C27  C     107.35  3.000
 QFI  O     C27  C     107.49  3.000
 QFI  C2    O9   C27   109.73  3.000
 QFI  H22A  C2   H21   108.01  3.000
 QFI  H22A  C2   C1    111.04  3.000
 QFI  H21   C2   C1    113.46  3.000
 QFI  H22A  C2   O9    110.61  3.000
 QFI  H21   C2   O9    108.68  3.000
 QFI  C1    C2   O9    105.02  3.000
 QFI  H12A  C1   H11A  107.38  3.000
 QFI  H12A  C1   C2    110.08  3.000
 QFI  H11A  C1   C2    112.66  3.000
 QFI  H12A  C1   C     111.71  3.000
 QFI  H11A  C1   C     113.05  3.000
 QFI  C2    C1   C     101.98  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
 QFI  CONST_01  C21   C20  C19  C18     0.00   0.0  0
 QFI  CONST_02  C21   C22  C23  C18     0.00   0.0  0
 QFI  CONST_03  C22   C23  C18  C19     0.00   0.0  0
 QFI  CONST_04  C22   C21  C20  C19     0.00   0.0  0
 QFI  CONST_05  C23   C18  C19  C20     0.00   0.0  0
 QFI  CONST_06  C23   C22  C21  C20     0.00   0.0  0
 QFI  CONST_07  C14   C12  C10  C9      0.00   0.0  0
 QFI  CONST_08  C14   C13  C11  C9      0.00   0.0  0
 QFI  CONST_09  C13   C11  C9   C10     0.00   0.0  0
 QFI  CONST_10  C13   C14  C12  C10     0.00   0.0  0
 QFI  CONST_11  C11   C9   C10  C12     0.00   0.0  0
 QFI  CONST_12  C11   C13  C14  C12     0.00   0.0  0
 QFI  CONST_13  C20   C19  C18  S     180.00   0.0  0
 QFI  CONST_14  C22   C23  C18  S     180.00   0.0  0
 QFI  CONST_15  O1    C21  C20  C19   180.00   0.0  0
 QFI  CONST_16  C23   C22  C21  O1    180.00   0.0  0
 QFI  CONST_17  C12   C10  C9   C8    180.00   0.0  0
 QFI  CONST_18  C13   C11  C9   C8    180.00   0.0  0
 QFI  CONST_19  O40   C14  C12  C10   180.00   0.0  0
 QFI  CONST_20  C11   C13  C14  O40   180.00   0.0  0
 QFI  CONST_21  H20   C20  C19  C18   180.00   0.0  0
 QFI  CONST_22  H22   C22  C23  C18   180.00   0.0  0
 QFI  CONST_23  H23   C23  C18  C19   180.00   0.0  0
 QFI  CONST_24  H19   C19  C20  C21   180.00   0.0  0
 QFI  CONST_25  H12   C12  C10  C9    180.00   0.0  0
 QFI  CONST_26  H13   C13  C11  C9    180.00   0.0  0
 QFI  CONST_27  H11   C11  C9   C10   180.00   0.0  0
 QFI  CONST_28  H10   C10  C12  C14   180.00   0.0  0
 QFI  Var_01    O9    C2   C1   C      35.32  30.0  1
 QFI  Var_02    C1    C2   O9   C27   -31.37  30.0  1
 QFI  Var_03    H31   C3   O    C27  -155.39  30.0  1
 QFI  Var_04    C10   C9   C8   C6    -84.87  30.0  2
 QFI  Var_05    C19   C18  S    N2    -94.64  30.0  2
 QFI  Var_06    C22   C21  O1   C26  -178.71  30.0  2
 QFI  Var_07    C13   C14  O40  C41    -6.23  30.0  1
 QFI  Var_08    N1    C4   O4   C5    170.45  30.0  3
 QFI  Var_09    P42   C41  O40  C14   177.99  30.0  3
 QFI  Var_10    H261  C26  O1   C21   -62.90  30.0  3
 QFI  Var_11    C6    N1   C4   O4    178.70  30.0  2
 QFI  Var_12    C24   C17  C16  N2     62.64  30.0  3
 QFI  Var_13    O43   P42  C41  O40   -63.17  30.0  3
 QFI  Var_14    H241  C24  C17  C16    60.95  30.0  3
 QFI  Var_15    H251  C25  C17  C16   -62.34  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
 QFI  chir_01  C    C1  C27  C5   positiv
 QFI  chir_02  C5   O4  C    C3   positiv
 QFI  chir_03  C6   N1  C8   C7   negativ
 QFI  chir_04  C7   O6  C6   C15  negativ
 QFI  chir_05  N2   S   C16  C15  negativ
 QFI  chir_06  C27  C   O    O9   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
 QFI  plan-1  S    0.020
 QFI  plan-1  C18  0.020
 QFI  plan-1  C19  0.020
 QFI  plan-1  C20  0.020
 QFI  plan-1  C21  0.020
 QFI  plan-1  O1   0.020
 QFI  plan-1  C22  0.020
 QFI  plan-1  C23  0.020
 QFI  plan-1  H19  0.020
 QFI  plan-1  H20  0.020
 QFI  plan-1  H22  0.020
 QFI  plan-1  H23  0.020
 QFI  plan-2  C8   0.020
 QFI  plan-2  C9   0.020
 QFI  plan-2  C10  0.020
 QFI  plan-2  C12  0.020
 QFI  plan-2  C14  0.020
 QFI  plan-2  O40  0.020
 QFI  plan-2  C13  0.020
 QFI  plan-2  C11  0.020
 QFI  plan-2  H10  0.020
 QFI  plan-2  H12  0.020
 QFI  plan-2  H13  0.020
 QFI  plan-2  H11  0.020
 QFI  plan-3  O4   0.020
 QFI  plan-3  C4   0.020
 QFI  plan-3  N1   0.020
 QFI  plan-3  O5   0.020

