# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Sun May 10 09:24:16 2020
#   Inital geometry file: a 194 line input string
#   Ligand name: (4R)-3-[(2S,3S)-3-{[(2,6-difluorophenoxy)acetyl]amino}-2-hydroxy-4-phenylbutanoyl]-N-[(1S,2R)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]-5,5-dimethyl-1,3-thiazolidine-4-carboxamide
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CC1(C)SCN([C@@H]1C(=O)N[C@@H]2[C@H](O)Cc3ccccc23)C(=O)[C@@H](O)[C@H](Cc4ccccc4)NC(=O)COc5c(F)cccc5F
#
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
 JZQ  JZQ  (4R)-3-[(2S,3S)-3-{[(2,6-difluorophenoxy)acetyl]amino}-2-hydroxy-4-phenylbutanoyl]-N-[(1S,2R)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]-5,5-dimethyl-1,3-thiazolidine-4-carboxamide  peptide  80  45  .  2022-03-22  2022-07-25
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_JZQ
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
 JZQ  F1    F  F     0  -0.303   6.7910   1.4930   1.2510
 JZQ  F2    F  F     0  -0.303   6.9943  -1.8909  -1.9584
 JZQ  O2    O  O2    0  -0.476   5.5951  -0.5918  -0.0294
 JZQ  O8    O  O     0  -0.464   3.1097  -1.1150   0.6985
 JZQ  C12   C  C     0   0.509   3.2402  -0.4057  -0.2797
 JZQ  C21   C  CH2   0  -0.278   4.5930   0.1024  -0.7435
 JZQ  C40   C  CR16  0  -0.238   9.4845   0.5072  -0.9350
 JZQ  C41   C  CR16  0  -0.427   8.7868   1.2067   0.0398
 JZQ  C42   C  CR6   0   0.499   7.4868   0.8357   0.3174
 JZQ  C45   C  CR6   0   0.045   6.8571  -0.2138  -0.3408
 JZQ  C46   C  CR6   0   0.495   7.5899  -0.8831  -1.3132
 JZQ  C47   C  CR16  0  -0.427   8.8926  -0.5447  -1.6195
 JZQ  C16   C  C     0   0.526  -1.3783  -1.0124  -1.4697
 JZQ  N2    N  NH1   0  -0.638   2.2267   0.0269  -1.0522
 JZQ  O3    O  O     0  -0.475  -2.2598  -0.3377  -1.9833
 JZQ  C14   C  CH1   0  -0.072   0.0750  -0.7699  -1.8682
 JZQ  C22   C  CR6   0   0.143   0.9406   1.7815   0.9255
 JZQ  C15   C  CH2   0  -0.555   0.2444   1.2440  -0.2913
 JZQ  C25   C  CR16  0  -0.272   2.2976   2.6567   3.2113
 JZQ  C13   C  CH1   0  -0.101   0.8346  -0.1153  -0.6994
 JZQ  O5    O  OH1   0  -0.664   0.1200   0.0254  -3.0138
 JZQ  C23   C  CR16  0  -0.314   2.0678   2.5924   0.8166
 JZQ  C27   C  CR16  0  -0.305   0.4982   1.4222   2.1971
 JZQ  C24   C  CR16  0  -0.237   2.7449   3.0248   1.9495
 JZQ  C26   C  CR16  0  -0.241   1.1678   1.8573   3.3319
 JZQ  C20   C  C     0   0.595  -3.5451  -0.7797   0.5137
 JZQ  N3    N  NR5   0  -0.467  -1.6447  -1.9224  -0.5167
 JZQ  O4    O  O     0  -0.476  -2.8288  -0.0316   1.1574
 JZQ  C17   C  CR15  0  -0.100  -3.0218  -2.0824  -0.0893
 JZQ  C18   C  CR5   0  -0.284  -3.0848  -3.2563   0.9217
 JZQ  C19   C  CH2   0  -0.433  -0.7204  -2.9218  -0.0180
 JZQ  C29   C  CH3   0  -0.643  -4.4199  -3.9822   0.8349
 JZQ  C30   C  CH3   0  -0.626  -2.7901  -2.8649   2.3662
 JZQ  S1    S  S2    0   0.057  -1.7584  -4.3645   0.3006
 JZQ  N4    N  NH1   0  -0.617  -4.8545  -0.5841   0.3266
 JZQ  O7    O  OH1   0  -0.660  -7.3804  -1.0027   1.1738
 JZQ  C31   C  CR15  0  -0.226  -5.5574   0.5619   0.8689
 JZQ  C32   C  CR56  0   0.143  -5.4299   1.7709  -0.0255
 JZQ  C33   C  CR16  0  -0.297  -4.3752   2.6637  -0.1287
 JZQ  C34   C  CR16  0  -0.263  -4.4673   3.7018  -1.0490
 JZQ  C35   C  CR15  0   0.039  -7.0800   0.3271   0.8565
 JZQ  C36   C  CR56  0   0.078  -6.5589   1.8985  -0.8300
 JZQ  C37   C  CR16  0  -0.324  -6.6515   2.9351  -1.7464
 JZQ  C38   C  CR16  0  -0.254  -5.5965   3.8354  -1.8514
 JZQ  C39   C  CH2   0  -0.535  -7.5414   0.8031  -0.5327
 JZQ  H21   H  HCH2  0   0.264   4.6428   1.1812  -0.5538
 JZQ  H21A  H  HCH2  0   0.265   4.6987  -0.0425  -1.8241
 JZQ  H40   H  HCR6  0   0.282  10.5041   0.7843  -1.1628
 JZQ  H41   H  HCR6  0   0.290   9.2434   2.0266   0.5775
 JZQ  H47   H  HCR6  0   0.290   9.4315  -1.0936  -2.3797
 JZQ  HN2   H  HNH1  0   0.403   2.4394   0.6258  -1.8369
 JZQ  H14   H  HCH1  0   0.277   0.5676  -1.7213  -2.0984
 JZQ  H15   H  HCH2  0   0.256   0.3353   1.9428  -1.1262
 JZQ  H15A  H  HCH2  0   0.285  -0.8204   1.1306  -0.0809
 JZQ  H25   H  HCR6  0   0.252   2.8233   2.9932   4.0957
 JZQ  H13   H  HCH1  0   0.280   0.8016  -0.7845   0.1618
 JZQ  HO5   H  HOH1  0   0.450  -0.7307   0.4838  -3.0765
 JZQ  H23   H  HCR6  0   0.246   2.4204   2.8929  -0.1631
 JZQ  H27   H  HCR6  0   0.249  -0.3811   0.7952   2.2955
 JZQ  H24   H  HCR6  0   0.251   3.6198   3.6539   1.8465
 JZQ  H26   H  HCR6  0   0.251   0.8067   1.5736   4.3123
 JZQ  H17   H  HCR5  0   0.290  -3.6329  -2.3599  -0.9553
 JZQ  H19   H  HCH2  0   0.286  -0.2263  -2.5971   0.8996
 JZQ  H19A  H  HCH2  0   0.310   0.0401  -3.1802  -0.7514
 JZQ  H29   H  HCH3  0   0.255  -4.4150  -4.8697   1.4683
 JZQ  H29A  H  HCH3  0   0.246  -5.2270  -3.3386   1.1894
 JZQ  H29B  H  HCH3  0   0.250  -4.6485  -4.2886  -0.1860
 JZQ  H30   H  HCH3  0   0.249  -1.8345  -2.3564   2.4842
 JZQ  H30A  H  HCH3  0   0.242  -3.5681  -2.2093   2.7610
 JZQ  H30B  H  HCH3  0   0.249  -2.7759  -3.7620   2.9836
 JZQ  HN4   H  HNH1  0   0.401  -5.3556  -1.2100  -0.2838
 JZQ  HO7   H  HOH1  0   0.459  -8.3373  -1.1039   1.1856
 JZQ  H31   H  HCR5  0   0.276  -5.1876   0.7439   1.8791
 JZQ  H33   H  HCR6  0   0.247  -3.4972   2.5573   0.4946
 JZQ  H34   H  HCR6  0   0.253  -3.6562   4.4125  -1.1420
 JZQ  H35   H  HCR5  0   0.242  -7.5019   1.0187   1.5981
 JZQ  H37   H  HCR6  0   0.248  -7.5299   3.0466  -2.3705
 JZQ  H38   H  HCR6  0   0.254  -5.6560   4.6511  -2.5606
 JZQ  H39   H  HCH2  0   0.255  -7.4578  -0.0042  -1.2684
 JZQ  H39A  H  HCH2  0   0.262  -8.5805   1.1366  -0.5366

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
 JZQ  F1   C42   single    1.337  0.020  1.337
 JZQ  S1   C18   single    1.837  0.020  1.837
 JZQ  S1   C19   single    1.806  0.020  1.806
 JZQ  F2   C46   single    1.337  0.020  1.337
 JZQ  N2   C12   single    1.346  0.020  1.346
 JZQ  N2   C13   single    1.443  0.020  1.443
 JZQ  O2   C21   single    1.413  0.020  1.413
 JZQ  O2   C45   single    1.354  0.020  1.354
 JZQ  N3   C16   single    1.344  0.020  1.344
 JZQ  N3   C17   single    1.451  0.020  1.451
 JZQ  N3   C19   single    1.450  0.020  1.450
 JZQ  O3   C16   double    1.223  0.020  1.223
 JZQ  N4   C20   single    1.337  0.020  1.337
 JZQ  N4   C31   single    1.450  0.020  1.450
 JZQ  O4   C20   double    1.219  0.020  1.219
 JZQ  O5   C14   single    1.395  0.020  1.395
 JZQ  O7   C35   single    1.400  0.020  1.400
 JZQ  O8   C12   double    1.215  0.020  1.215
 JZQ  C12  C21   single    1.518  0.020  1.518
 JZQ  C13  C14   single    1.540  0.020  1.540
 JZQ  C13  C15   single    1.537  0.020  1.537
 JZQ  C14  C16   single    1.526  0.020  1.526
 JZQ  C15  C22   single    1.501  0.020  1.501
 JZQ  C17  C18   single    1.551  0.020  1.551
 JZQ  C17  C20   single    1.528  0.020  1.528
 JZQ  C18  C29   single    1.522  0.020  1.522
 JZQ  C18  C30   single    1.525  0.020  1.525
 JZQ  C22  C23   aromatic  1.393  0.020  1.393
 JZQ  C22  C27   aromatic  1.393  0.020  1.393
 JZQ  C23  C24   aromatic  1.389  0.020  1.389
 JZQ  C24  C25   aromatic  1.388  0.020  1.388
 JZQ  C25  C26   aromatic  1.389  0.020  1.389
 JZQ  C26  C27   aromatic  1.388  0.020  1.388
 JZQ  C31  C32   single    1.509  0.020  1.509
 JZQ  C31  C35   single    1.541  0.020  1.541
 JZQ  C32  C33   aromatic  1.386  0.020  1.386
 JZQ  C32  C36   aromatic  1.392  0.020  1.392
 JZQ  C33  C34   aromatic  1.390  0.020  1.390
 JZQ  C34  C38   aromatic  1.392  0.020  1.392
 JZQ  C35  C39   single    1.539  0.020  1.539
 JZQ  C36  C37   aromatic  1.387  0.020  1.387
 JZQ  C36  C39   single    1.501  0.020  1.501
 JZQ  C37  C38   aromatic  1.391  0.020  1.391
 JZQ  C40  C41   aromatic  1.388  0.020  1.388
 JZQ  C40  C47   aromatic  1.388  0.020  1.388
 JZQ  C41  C42   aromatic  1.380  0.020  1.380
 JZQ  C42  C45   aromatic  1.390  0.020  1.390
 JZQ  C45  C46   aromatic  1.389  0.020  1.389
 JZQ  C46  C47   aromatic  1.380  0.020  1.380
 JZQ  N2   HN2   single    0.860  0.020  1.020
 JZQ  N4   HN4   single    0.860  0.020  1.020
 JZQ  O5   HO5   single    0.850  0.020  0.980
 JZQ  O7   HO7   single    0.850  0.020  0.980
 JZQ  C13  H13   single    0.970  0.020  1.090
 JZQ  C14  H14   single    0.970  0.020  1.090
 JZQ  C15  H15   single    0.970  0.020  1.090
 JZQ  C15  H15A  single    0.970  0.020  1.090
 JZQ  C17  H17   single    0.970  0.020  1.090
 JZQ  C19  H19   single    0.970  0.020  1.090
 JZQ  C19  H19A  single    0.970  0.020  1.090
 JZQ  C21  H21   single    0.970  0.020  1.090
 JZQ  C21  H21A  single    0.970  0.020  1.090
 JZQ  C23  H23   single    0.930  0.020  1.080
 JZQ  C24  H24   single    0.930  0.020  1.080
 JZQ  C25  H25   single    0.930  0.020  1.080
 JZQ  C26  H26   single    0.930  0.020  1.080
 JZQ  C27  H27   single    0.930  0.020  1.080
 JZQ  C29  H29   single    0.970  0.020  1.090
 JZQ  C29  H29A  single    0.970  0.020  1.090
 JZQ  C29  H29B  single    0.970  0.020  1.090
 JZQ  C30  H30   single    0.970  0.020  1.090
 JZQ  C30  H30A  single    0.970  0.020  1.090
 JZQ  C30  H30B  single    0.970  0.020  1.090
 JZQ  C31  H31   single    0.970  0.020  1.090
 JZQ  C33  H33   single    0.930  0.020  1.080
 JZQ  C34  H34   single    0.930  0.020  1.080
 JZQ  C35  H35   single    0.970  0.020  1.090
 JZQ  C37  H37   single    0.930  0.020  1.080
 JZQ  C38  H38   single    0.930  0.020  1.080
 JZQ  C39  H39   single    0.970  0.020  1.090
 JZQ  C39  H39A  single    0.970  0.020  1.090
 JZQ  C40  H40   single    0.930  0.020  1.080
 JZQ  C41  H41   single    0.930  0.020  1.080
 JZQ  C47  H47   single    0.930  0.020  1.080

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
 JZQ  C45   O2   C21   114.06  3.000
 JZQ  N2    C12  C21   112.84  3.000
 JZQ  C21   C12  O8    122.49  3.000
 JZQ  N2    C12  O8    124.66  3.000
 JZQ  H21A  C21  H21   107.24  3.000
 JZQ  H21A  C21  C12   110.08  3.000
 JZQ  H21   C21  C12   108.48  3.000
 JZQ  H21A  C21  O2    111.42  3.000
 JZQ  H21   C21  O2    111.33  3.000
 JZQ  C12   C21  O2    108.25  3.000
 JZQ  H40   C40  C47   119.52  3.000
 JZQ  H40   C40  C41   119.54  3.000
 JZQ  C47   C40  C41   120.94  3.000
 JZQ  H41   C41  C42   120.09  3.000
 JZQ  H41   C41  C40   121.27  3.000
 JZQ  C42   C41  C40   118.64  3.000
 JZQ  C45   C42  C41   122.31  3.000
 JZQ  C45   C42  F1    117.79  3.000
 JZQ  C41   C42  F1    119.90  3.000
 JZQ  C46   C45  C42   117.15  3.000
 JZQ  C46   C45  O2    121.21  3.000
 JZQ  C42   C45  O2    121.62  3.000
 JZQ  C47   C46  C45   122.34  3.000
 JZQ  C47   C46  F2    119.88  3.000
 JZQ  C45   C46  F2    117.78  3.000
 JZQ  H47   C47  C46   120.12  3.000
 JZQ  H47   C47  C40   121.26  3.000
 JZQ  C46   C47  C40   118.62  3.000
 JZQ  N3    C16  C14   118.77  3.000
 JZQ  C14   C16  O3    119.27  3.000
 JZQ  N3    C16  O3    121.89  3.000
 JZQ  HN2   N2   C13   116.85  3.000
 JZQ  HN2   N2   C12   118.56  3.000
 JZQ  C13   N2   C12   123.67  3.000
 JZQ  H14   C14  O5    107.93  3.000
 JZQ  H14   C14  C13   107.86  3.000
 JZQ  O5    C14  C13   111.41  3.000
 JZQ  H14   C14  C16   110.18  3.000
 JZQ  C13   C14  C16   109.82  3.000
 JZQ  O5    C14  C16   109.61  3.000
 JZQ  C27   C22  C23   118.58  3.000
 JZQ  C27   C22  C15   120.00  3.000
 JZQ  C23   C22  C15   121.36  3.000
 JZQ  H15A  C15  H15   107.15  3.000
 JZQ  H15A  C15  C13   109.51  3.000
 JZQ  H15   C15  C13   109.32  3.000
 JZQ  H15A  C15  C22   109.48  3.000
 JZQ  H15   C15  C22   110.59  3.000
 JZQ  C13   C15  C22   110.71  3.000
 JZQ  H25   C25  C26   120.20  3.000
 JZQ  H25   C25  C24   120.24  3.000
 JZQ  C26   C25  C24   119.57  3.000
 JZQ  H13   C13  C15   108.74  3.000
 JZQ  H13   C13  C14   108.87  3.000
 JZQ  C15   C13  C14   112.83  3.000
 JZQ  H13   C13  N2    106.42  3.000
 JZQ  C15   C13  N2    110.38  3.000
 JZQ  C14   C13  N2    109.40  3.000
 JZQ  HO5   O5   C14   107.14  3.000
 JZQ  H23   C23  C24   119.50  3.000
 JZQ  H23   C23  C22   119.70  3.000
 JZQ  C24   C23  C22   120.80  3.000
 JZQ  H27   C27  C26   119.89  3.000
 JZQ  H27   C27  C22   119.30  3.000
 JZQ  C26   C27  C22   120.81  3.000
 JZQ  H24   C24  C23   119.82  3.000
 JZQ  H24   C24  C25   120.06  3.000
 JZQ  C23   C24  C25   120.11  3.000
 JZQ  H26   C26  C27   119.84  3.000
 JZQ  H26   C26  C25   120.04  3.000
 JZQ  C27   C26  C25   120.12  3.000
 JZQ  N4    C20  C17   113.88  3.000
 JZQ  C17   C20  O4    122.02  3.000
 JZQ  N4    C20  O4    124.01  3.000
 JZQ  C19   N3   C17   115.33  3.000
 JZQ  C19   N3   C16   125.74  3.000
 JZQ  C17   N3   C16   118.14  3.000
 JZQ  H17   C17  C18   107.52  3.000
 JZQ  H17   C17  N3    108.93  3.000
 JZQ  C18   C17  N3    108.31  3.000
 JZQ  H17   C17  C20   109.69  3.000
 JZQ  C18   C17  C20   111.98  3.000
 JZQ  N3    C17  C20   110.32  3.000
 JZQ  S1    C18  C30   109.61  3.000
 JZQ  C30   C18  C29   110.23  3.000
 JZQ  S1    C18  C29   109.05  3.000
 JZQ  C30   C18  C17   114.54  3.000
 JZQ  C29   C18  C17   111.07  3.000
 JZQ  S1    C18  C17   101.95  3.000
 JZQ  H19A  C19  H19   108.72  3.000
 JZQ  H19A  C19  S1    109.33  3.000
 JZQ  H19   C19  S1    110.46  3.000
 JZQ  H19A  C19  N3    112.19  3.000
 JZQ  H19   C19  N3    111.88  3.000
 JZQ  S1    C19  N3    104.18  3.000
 JZQ  H29B  C29  H29A  108.35  3.000
 JZQ  H29B  C29  H29   108.44  3.000
 JZQ  H29A  C29  H29   107.14  3.000
 JZQ  H29B  C29  C18   111.80  3.000
 JZQ  H29A  C29  C18   110.41  3.000
 JZQ  H29   C29  C18   110.55  3.000
 JZQ  H30B  C30  H30A  107.40  3.000
 JZQ  H30B  C30  H30   108.17  3.000
 JZQ  H30A  C30  H30   107.81  3.000
 JZQ  H30B  C30  C18   109.15  3.000
 JZQ  H30A  C30  C18   111.04  3.000
 JZQ  H30   C30  C18   113.08  3.000
 JZQ  C19   S1   C18    89.58  3.000
 JZQ  HN4   N4   C31   118.46  3.000
 JZQ  HN4   N4   C20   118.74  3.000
 JZQ  C31   N4   C20   122.56  3.000
 JZQ  HO7   O7   C35   108.42  3.000
 JZQ  H31   C31  C35   111.58  3.000
 JZQ  H31   C31  C32   112.73  3.000
 JZQ  C35   C31  C32   101.58  3.000
 JZQ  H31   C31  N4    108.30  3.000
 JZQ  C35   C31  N4    110.84  3.000
 JZQ  C32   C31  N4    111.76  3.000
 JZQ  C36   C32  C33   121.01  3.000
 JZQ  C36   C32  C31   110.33  3.000
 JZQ  C33   C32  C31   128.65  3.000
 JZQ  H33   C33  C34   120.56  3.000
 JZQ  H33   C33  C32   120.76  3.000
 JZQ  C34   C33  C32   118.68  3.000
 JZQ  H34   C34  C38   119.70  3.000
 JZQ  H34   C34  C33   119.83  3.000
 JZQ  C38   C34  C33   120.47  3.000
 JZQ  H35   C35  C39   107.43  3.000
 JZQ  H35   C35  C31   106.16  3.000
 JZQ  C39   C35  C31   104.85  3.000
 JZQ  H35   C35  O7    111.27  3.000
 JZQ  C39   C35  O7    115.73  3.000
 JZQ  C31   C35  O7    110.79  3.000
 JZQ  C39   C36  C37   129.25  3.000
 JZQ  C39   C36  C32   110.45  3.000
 JZQ  C37   C36  C32   120.30  3.000
 JZQ  H37   C37  C38   120.33  3.000
 JZQ  H37   C37  C36   120.78  3.000
 JZQ  C38   C37  C36   118.89  3.000
 JZQ  H38   C38  C37   119.70  3.000
 JZQ  H38   C38  C34   119.65  3.000
 JZQ  C37   C38  C34   120.65  3.000
 JZQ  H39A  C39  H39   107.18  3.000
 JZQ  H39A  C39  C36   113.54  3.000
 JZQ  H39   C39  C36   110.78  3.000
 JZQ  H39A  C39  C35   112.52  3.000
 JZQ  H39   C39  C35   110.82  3.000
 JZQ  C36   C39  C35   102.02  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
 JZQ  CONST_01  C45  C42  C41  C40     0.00   0.0  0
 JZQ  CONST_02  C45  C46  C47  C40     0.00   0.0  0
 JZQ  CONST_03  C46  C47  C40  C41     0.00   0.0  0
 JZQ  CONST_04  C46  C45  C42  C41     0.00   0.0  0
 JZQ  CONST_05  C47  C40  C41  C42     0.00   0.0  0
 JZQ  CONST_06  C47  C46  C45  C42     0.00   0.0  0
 JZQ  CONST_07  C25  C24  C23  C22     0.00   0.0  0
 JZQ  CONST_08  C25  C26  C27  C22     0.00   0.0  0
 JZQ  CONST_09  C26  C27  C22  C23     0.00   0.0  0
 JZQ  CONST_10  C26  C25  C24  C23     0.00   0.0  0
 JZQ  CONST_11  C24  C23  C22  C27     0.00   0.0  0
 JZQ  CONST_12  C24  C25  C26  C27     0.00   0.0  0
 JZQ  CONST_13  C38  C34  C33  C32     0.00   0.0  0
 JZQ  CONST_14  C38  C37  C36  C32     0.00   0.0  0
 JZQ  CONST_15  C37  C36  C32  C33     0.00   0.0  0
 JZQ  CONST_16  C37  C38  C34  C33     0.00   0.0  0
 JZQ  CONST_17  C36  C32  C33  C34     0.00   0.0  0
 JZQ  CONST_18  C36  C37  C38  C34     0.00   0.0  0
 JZQ  CONST_19  C40  C41  C42  F1    180.00   0.0  0
 JZQ  CONST_20  C46  C45  C42  F1    180.00   0.0  0
 JZQ  CONST_21  C42  C45  C46  F2    180.00   0.0  0
 JZQ  CONST_22  C40  C47  C46  F2    180.00   0.0  0
 JZQ  CONST_23  C41  C42  C45  O2    180.00   0.0  0
 JZQ  CONST_24  C47  C46  C45  O2    180.00   0.0  0
 JZQ  CONST_25  C24  C23  C22  C15   180.00   0.0  0
 JZQ  CONST_26  C26  C27  C22  C15   180.00   0.0  0
 JZQ  CONST_27  H47  C47  C40  C41   180.00   0.0  0
 JZQ  CONST_28  H40  C40  C41  C42   180.00   0.0  0
 JZQ  CONST_29  H41  C41  C42  C45   180.00   0.0  0
 JZQ  CONST_30  H24  C24  C23  C22   180.00   0.0  0
 JZQ  CONST_31  H26  C26  C27  C22   180.00   0.0  0
 JZQ  CONST_32  H23  C23  C24  C25   180.00   0.0  0
 JZQ  CONST_33  H27  C27  C26  C25   180.00   0.0  0
 JZQ  CONST_34  H25  C25  C24  C23   180.00   0.0  0
 JZQ  CONST_35  H33  C33  C32  C31     0.00   0.0  0
 JZQ  CONST_36  H34  C34  C33  C32   180.00   0.0  0
 JZQ  CONST_37  H37  C37  C36  C32   180.00   0.0  0
 JZQ  CONST_38  H38  C38  C34  C33   180.00   0.0  0
 JZQ  CONST_39  C17  N3   C16  O3      0.00   0.0  0
 JZQ  CONST_40  C19  N3   C16  O3    180.00   0.0  0
 JZQ  CONST_41  C17  N3   C16  C14   180.00   0.0  0
 JZQ  CONST_42  C19  N3   C16  C14     0.00   0.0  0
 JZQ  CONST_43  C31  N4   C20  C17   180.00   0.0  0
 JZQ  CONST_44  C31  N4   C20  O4      0.00   0.0  0
 JZQ  CONST_45  HN4  N4   C20  C17     0.00   0.0  0
 JZQ  CONST_46  C13  N2   C12  O8      0.00   0.0  0
 JZQ  CONST_47  C13  N2   C12  C21   180.00   0.0  0
 JZQ  CONST_48  HN2  N2   C12  O8    180.00   0.0  0
 JZQ  Var_01    S1   C19  N3   C17    25.56  30.0  1
 JZQ  Var_02    C35  C39  C36  C32    19.15  30.0  1
 JZQ  Var_03    C29  C18  S1   C19   158.19  30.0  1
 JZQ  Var_04    C42  C45  O2   C21    88.22  30.0  2
 JZQ  Var_05    C23  C22  C15  C13    89.95  30.0  2
 JZQ  Var_06    H29  C29  C18  C17   173.79  30.0  3
 JZQ  Var_07    H30  C30  C18  C17   -54.88  30.0  3
 JZQ  Var_08    H21  C21  O2   C45   -59.98  30.0  3
 JZQ  Var_09    N2   C12  C21  O2   -169.54  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
 JZQ  chir_01  C14  O5  C13  C16  negativ
 JZQ  chir_02  C13  N2  C15  C14  negativ
 JZQ  chir_03  C17  N3  C18  C20  negativ
 JZQ  chir_04  C31  N4  C32  C35  negativ
 JZQ  chir_05  C35  O7  C31  C39  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
 JZQ  plan-1  F1   0.020
 JZQ  plan-1  F2   0.020
 JZQ  plan-1  O2   0.020
 JZQ  plan-1  C40  0.020
 JZQ  plan-1  C41  0.020
 JZQ  plan-1  C42  0.020
 JZQ  plan-1  C45  0.020
 JZQ  plan-1  C46  0.020
 JZQ  plan-1  C47  0.020
 JZQ  plan-1  H40  0.020
 JZQ  plan-1  H41  0.020
 JZQ  plan-1  H47  0.020
 JZQ  plan-2  C31  0.020
 JZQ  plan-2  C32  0.020
 JZQ  plan-2  C33  0.020
 JZQ  plan-2  C34  0.020
 JZQ  plan-2  C36  0.020
 JZQ  plan-2  C37  0.020
 JZQ  plan-2  C38  0.020
 JZQ  plan-2  C39  0.020
 JZQ  plan-2  H33  0.020
 JZQ  plan-2  H34  0.020
 JZQ  plan-2  H37  0.020
 JZQ  plan-2  H38  0.020
 JZQ  plan-3  C22  0.020
 JZQ  plan-3  C15  0.020
 JZQ  plan-3  C25  0.020
 JZQ  plan-3  C23  0.020
 JZQ  plan-3  C27  0.020
 JZQ  plan-3  C24  0.020
 JZQ  plan-3  C26  0.020
 JZQ  plan-3  H25  0.020
 JZQ  plan-3  H23  0.020
 JZQ  plan-3  H27  0.020
 JZQ  plan-3  H24  0.020
 JZQ  plan-3  H26  0.020
 JZQ  plan-4  O8   0.020
 JZQ  plan-4  C12  0.020
 JZQ  plan-4  C21  0.020
 JZQ  plan-4  N2   0.020
 JZQ  plan-4  C13  0.020
 JZQ  plan-4  HN2  0.020
 JZQ  plan-5  C16  0.020
 JZQ  plan-5  O3   0.020
 JZQ  plan-5  C14  0.020
 JZQ  plan-5  N3   0.020
 JZQ  plan-5  C17  0.020
 JZQ  plan-5  C19  0.020
 JZQ  plan-6  C20  0.020
 JZQ  plan-6  O4   0.020
 JZQ  plan-6  C17  0.020
 JZQ  plan-6  N4   0.020
 JZQ  plan-6  C31  0.020
 JZQ  plan-6  HN4  0.020

