# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version 1.18.1-3865-
#   - file written: Mon Jun  1 06:20:55 2020
#   Inital geometry file: a 194 line input string
#   Ligand name: (4R)-3-[(2S,3S)-3-{[(2,6-dichlorophenoxy)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(Cl)cccc5Cl
#
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
 JZP  JZP  (4R)-3-[(2S,3S)-3-{[(2,6-dichlorophenoxy)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  2022-03-22
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_JZP
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
 JZP  CL1   CL  CL    0  -0.077   5.7164   1.3287   1.7118
 JZP  O2    O   O2    0  -0.457   5.2422  -0.7905  -0.2572
 JZP  CL2   CL  CL    0  -0.089   6.9270  -1.9318  -2.3639
 JZP  O8    O   O     0  -0.462   2.7554  -1.2671   0.5045
 JZP  C12   C   C     0   0.514   2.8860  -0.5789  -0.4878
 JZP  C21   C   CH2   0  -0.281   4.2406  -0.1015  -0.9785
 JZP  C40   C   CR16  0  -0.277   9.0422   0.8357  -0.4287
 JZP  C41   C   CR16  0  -0.217   8.1365   1.3055   0.5102
 JZP  C42   C   CR6   0  -0.137   6.8609   0.7673   0.5491
 JZP  C45   C   CR6   0   0.483   6.4720  -0.2424  -0.3294
 JZP  C46   C   CR6   0  -0.143   7.4005  -0.6874  -1.2664
 JZP  C47   C   CR16  0  -0.217   8.6826  -0.1649  -1.3182
 JZP  C16   C   C     0   0.526  -1.7654  -1.1354  -1.5141
 JZP  N2    N   NH1   0  -0.639   1.8682  -0.1437  -1.2550
 JZP  O3    O   O     0  -0.475  -2.6535  -0.4692  -2.0273
 JZP  C14   C   CH1   0  -0.070  -0.3228  -0.9375  -1.9712
 JZP  C22   C   CR6   0   0.144   0.6854   1.7563   0.6370
 JZP  C15   C   CH2   0  -0.556  -0.0684   1.1567  -0.5149
 JZP  C25   C   CR16  0  -0.271   2.1485   2.7505   2.8055
 JZP  C13   C   CH1   0  -0.100   0.4824  -0.2348  -0.8622
 JZP  O5    O   OH1   0  -0.663  -0.3019  -0.2071  -3.1598
 JZP  C23   C   CR16  0  -0.316   1.8071   2.5555   0.4318
 JZP  C27   C   CR16  0  -0.304   0.3018   1.4692   1.9455
 JZP  C24   C   CR16  0  -0.231   2.5368   3.0469   1.5062
 JZP  C26   C   CR16  0  -0.242   1.0243   1.9634   3.0222
 JZP  C20   C   C     0   0.596  -3.8438  -0.7624   0.5375
 JZP  N3    N   NR5   0  -0.467  -2.0135  -1.9955  -0.5109
 JZP  O4    O   O     0  -0.476  -3.0838  -0.0044   1.1159
 JZP  C17   C   CR15  0  -0.101  -3.3758  -2.1041  -0.0243
 JZP  C18   C   CR5   0  -0.283  -3.4222  -3.2283   1.0427
 JZP  C19   C   CH2   0  -0.432  -1.0902  -2.9876   0.0031
 JZP  C29   C   CH3   0  -0.628  -3.0609  -2.7728   2.4531
 JZP  C30   C   CH3   0  -0.644  -4.7753  -3.9241   1.0456
 JZP  S1    S   S2    0   0.056  -2.1425  -4.3923   0.4255
 JZP  N4    N   NH1   0  -0.617  -5.1545  -0.5406   0.3941
 JZP  O7    O   OH1   0  -0.660  -7.6619  -0.8529   1.3379
 JZP  C31   C   CR15  0  -0.225  -5.8050   0.6444   0.9184
 JZP  C32   C   CR56  0   0.143  -5.6727   1.8175  -0.0222
 JZP  C33   C   CR16  0  -0.296  -4.5986   2.6768  -0.1880
 JZP  C34   C   CR16  0  -0.263  -4.6920   3.6855  -1.1405
 JZP  C35   C   CR15  0   0.039  -7.3332   0.4552   0.9628
 JZP  C36   C   CR56  0   0.078  -6.8230   1.9495  -0.7954
 JZP  C37   C   CR16  0  -0.324  -6.9167   2.9566  -1.7440
 JZP  C38   C   CR16  0  -0.254  -5.8419   3.8231  -1.9123
 JZP  C39   C   CH2   0  -0.536  -7.8259   0.8950  -0.4275
 JZP  H21   H   HCH2  0   0.263   4.3016   0.9802  -0.8137
 JZP  H21A  H   HCH2  0   0.267   4.3421  -0.2757  -2.0550
 JZP  H40   H   HCR6  0   0.281  10.0405   1.2492  -0.4635
 JZP  H41   H   HCR6  0   0.289   8.4170   2.0854   1.2045
 JZP  H47   H   HCR6  0   0.289   9.3886  -0.5318  -2.0501
 JZP  HN2   H   HNH1  0   0.402   2.0803   0.4360  -2.0539
 JZP  H14   H   HCH1  0   0.276   0.1497  -1.9072  -2.1640
 JZP  H15   H   HCH2  0   0.256  -0.0019   1.8022  -1.3939
 JZP  H15A  H   HCH2  0   0.286  -1.1246   1.0745  -0.2540
 JZP  H25   H   HCR6  0   0.251   2.7156   3.1332   3.6443
 JZP  H13   H   HCH1  0   0.280   0.4590  -0.8552   0.0347
 JZP  HO5   H   HOH1  0   0.450  -1.1445   0.2660  -3.2207
 JZP  H23   H   HCR6  0   0.245   2.1152   2.7996  -0.5783
 JZP  H27   H   HCR6  0   0.249  -0.5742   0.8536   2.1175
 JZP  H24   H   HCR6  0   0.248   3.4094   3.6616   1.3275
 JZP  H26   H   HCR6  0   0.251   0.7088   1.7349   4.0323
 JZP  H17   H   HCR5  0   0.291  -4.0269  -2.4038  -0.8528
 JZP  H19   H   HCH2  0   0.285  -0.5575  -2.6296   0.8860
 JZP  H19A  H   HCH2  0   0.310  -0.3615  -3.2969  -0.7429
 JZP  H29   H   HCH3  0   0.250  -2.1003  -2.2625   2.5027
 JZP  H29A  H   HCH3  0   0.242  -3.8179  -2.0943   2.8508
 JZP  H29B  H   HCH3  0   0.250  -3.0213  -3.6393   3.1116
 JZP  H30   H   HCH3  0   0.255  -4.7699  -4.7752   1.7271
 JZP  H30A  H   HCH3  0   0.245  -5.5513  -3.2382   1.3900
 JZP  H30B  H   HCH3  0   0.250  -5.0483  -4.2811   0.0524
 JZP  HN4   H   HNH1  0   0.401  -5.6978  -1.1790  -0.1655
 JZP  HO7   H   HOH1  0   0.459  -8.6207  -0.9289   1.3668
 JZP  H31   H   HCR5  0   0.276  -5.3961   0.8498   1.9089
 JZP  H33   H   HCR6  0   0.247  -3.7049   2.5675   0.4118
 JZP  H34   H   HCR6  0   0.252  -3.8659   4.3706  -1.2823
 JZP  H35   H   HCR5  0   0.242  -7.7112   1.1851   1.6911
 JZP  H37   H   HCR6  0   0.248  -7.8114   3.0715  -2.3439
 JZP  H38   H   HCR6  0   0.254  -5.9017   4.6155  -2.6473
 JZP  H39   H   HCH2  0   0.255  -7.7914   0.0599  -1.1356
 JZP  H39A  H   HCH2  0   0.262  -8.8544   1.2595  -0.4095

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
 JZP  S1   C18   single    1.837  0.020  1.837
 JZP  S1   C19   single    1.805  0.020  1.805
 JZP  CL1  C42   single    1.725  0.020  1.725
 JZP  N2   C12   single    1.347  0.020  1.347
 JZP  N2   C13   single    1.443  0.020  1.443
 JZP  O2   C21   single    1.414  0.020  1.414
 JZP  O2   C45   single    1.348  0.020  1.348
 JZP  CL2  C46   single    1.725  0.020  1.725
 JZP  N3   C16   single    1.345  0.020  1.345
 JZP  N3   C17   single    1.451  0.020  1.451
 JZP  N3   C19   single    1.449  0.020  1.449
 JZP  O3   C16   double    1.223  0.020  1.223
 JZP  N4   C20   single    1.337  0.020  1.337
 JZP  N4   C31   single    1.450  0.020  1.450
 JZP  O4   C20   double    1.219  0.020  1.219
 JZP  O5   C14   single    1.395  0.020  1.395
 JZP  O7   C35   single    1.400  0.020  1.400
 JZP  O8   C12   double    1.215  0.020  1.215
 JZP  C12  C21   single    1.518  0.020  1.518
 JZP  C13  C14   single    1.540  0.020  1.540
 JZP  C13  C15   single    1.536  0.020  1.536
 JZP  C14  C16   single    1.526  0.020  1.526
 JZP  C15  C22   single    1.502  0.020  1.502
 JZP  C17  C18   single    1.551  0.020  1.551
 JZP  C17  C20   single    1.528  0.020  1.528
 JZP  C18  C29   single    1.526  0.020  1.526
 JZP  C18  C30   single    1.522  0.020  1.522
 JZP  C22  C23   aromatic  1.392  0.020  1.392
 JZP  C22  C27   aromatic  1.393  0.020  1.393
 JZP  C23  C24   aromatic  1.389  0.020  1.389
 JZP  C24  C25   aromatic  1.388  0.020  1.388
 JZP  C25  C26   aromatic  1.389  0.020  1.389
 JZP  C26  C27   aromatic  1.388  0.020  1.388
 JZP  C31  C32   single    1.509  0.020  1.509
 JZP  C31  C35   single    1.541  0.020  1.541
 JZP  C32  C33   aromatic  1.386  0.020  1.386
 JZP  C32  C36   aromatic  1.392  0.020  1.392
 JZP  C33  C34   aromatic  1.390  0.020  1.390
 JZP  C34  C38   aromatic  1.392  0.020  1.392
 JZP  C35  C39   single    1.539  0.020  1.539
 JZP  C36  C37   aromatic  1.387  0.020  1.387
 JZP  C36  C39   single    1.501  0.020  1.501
 JZP  C37  C38   aromatic  1.391  0.020  1.391
 JZP  C40  C41   aromatic  1.387  0.020  1.387
 JZP  C40  C47   aromatic  1.386  0.020  1.386
 JZP  C41  C42   aromatic  1.385  0.020  1.385
 JZP  C42  C45   aromatic  1.394  0.020  1.394
 JZP  C45  C46   aromatic  1.392  0.020  1.392
 JZP  C46  C47   aromatic  1.385  0.020  1.385
 JZP  N2   HN2   single    0.860  0.020  1.020
 JZP  N4   HN4   single    0.860  0.020  1.020
 JZP  O5   HO5   single    0.850  0.020  0.980
 JZP  O7   HO7   single    0.850  0.020  0.980
 JZP  C13  H13   single    0.970  0.020  1.090
 JZP  C14  H14   single    0.970  0.020  1.090
 JZP  C15  H15   single    0.970  0.020  1.090
 JZP  C15  H15A  single    0.970  0.020  1.090
 JZP  C17  H17   single    0.970  0.020  1.090
 JZP  C19  H19   single    0.970  0.020  1.090
 JZP  C19  H19A  single    0.970  0.020  1.090
 JZP  C21  H21   single    0.970  0.020  1.090
 JZP  C21  H21A  single    0.970  0.020  1.090
 JZP  C23  H23   single    0.930  0.020  1.080
 JZP  C24  H24   single    0.930  0.020  1.080
 JZP  C25  H25   single    0.930  0.020  1.080
 JZP  C26  H26   single    0.930  0.020  1.080
 JZP  C27  H27   single    0.930  0.020  1.080
 JZP  C29  H29   single    0.970  0.020  1.090
 JZP  C29  H29A  single    0.970  0.020  1.090
 JZP  C29  H29B  single    0.970  0.020  1.090
 JZP  C30  H30   single    0.970  0.020  1.090
 JZP  C30  H30A  single    0.970  0.020  1.090
 JZP  C30  H30B  single    0.970  0.020  1.090
 JZP  C31  H31   single    0.970  0.020  1.090
 JZP  C33  H33   single    0.930  0.020  1.080
 JZP  C34  H34   single    0.930  0.020  1.080
 JZP  C35  H35   single    0.970  0.020  1.090
 JZP  C37  H37   single    0.930  0.020  1.080
 JZP  C38  H38   single    0.930  0.020  1.080
 JZP  C39  H39   single    0.970  0.020  1.090
 JZP  C39  H39A  single    0.970  0.020  1.090
 JZP  C40  H40   single    0.930  0.020  1.080
 JZP  C41  H41   single    0.930  0.020  1.080
 JZP  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
 JZP  C45   O2   C21   114.89  3.000
 JZP  N2    C12  C21   112.87  3.000
 JZP  C21   C12  O8    122.57  3.000
 JZP  N2    C12  O8    124.56  3.000
 JZP  H21A  C21  H21   107.43  3.000
 JZP  H21A  C21  C12   110.52  3.000
 JZP  H21   C21  C12   108.15  3.000
 JZP  H21A  C21  O2    111.00  3.000
 JZP  H21   C21  O2    111.40  3.000
 JZP  C12   C21  O2    108.31  3.000
 JZP  H40   C40  C47   119.67  3.000
 JZP  H40   C40  C41   119.69  3.000
 JZP  C47   C40  C41   120.64  3.000
 JZP  H41   C41  C42   120.08  3.000
 JZP  H41   C41  C40   120.65  3.000
 JZP  C42   C41  C40   119.27  3.000
 JZP  C45   C42  C41   121.39  3.000
 JZP  C45   C42  CL1   118.39  3.000
 JZP  C41   C42  CL1   120.23  3.000
 JZP  C46   C45  C42   118.02  3.000
 JZP  C46   C45  O2    120.96  3.000
 JZP  C42   C45  O2    121.01  3.000
 JZP  C47   C46  C45   121.45  3.000
 JZP  C47   C46  CL2   120.15  3.000
 JZP  C45   C46  CL2   118.40  3.000
 JZP  H47   C47  C46   120.11  3.000
 JZP  H47   C47  C40   120.66  3.000
 JZP  C46   C47  C40   119.23  3.000
 JZP  N3    C16  C14   118.74  3.000
 JZP  C14   C16  O3    119.35  3.000
 JZP  N3    C16  O3    121.83  3.000
 JZP  HN2   N2   C13   116.95  3.000
 JZP  HN2   N2   C12   118.53  3.000
 JZP  C13   N2   C12   123.38  3.000
 JZP  H14   C14  O5    107.87  3.000
 JZP  H14   C14  C13   107.76  3.000
 JZP  O5    C14  C13   111.52  3.000
 JZP  H14   C14  C16   110.21  3.000
 JZP  C13   C14  C16   109.74  3.000
 JZP  O5    C14  C16   109.70  3.000
 JZP  C27   C22  C23   118.58  3.000
 JZP  C27   C22  C15   119.99  3.000
 JZP  C23   C22  C15   121.37  3.000
 JZP  H15A  C15  H15   107.21  3.000
 JZP  H15A  C15  C13   109.45  3.000
 JZP  H15   C15  C13   109.35  3.000
 JZP  H15A  C15  C22   109.43  3.000
 JZP  H15   C15  C22   110.53  3.000
 JZP  C13   C15  C22   110.80  3.000
 JZP  H25   C25  C26   120.22  3.000
 JZP  H25   C25  C24   120.22  3.000
 JZP  C26   C25  C24   119.56  3.000
 JZP  H13   C13  C15   108.76  3.000
 JZP  H13   C13  C14   108.74  3.000
 JZP  C15   C13  C14   112.87  3.000
 JZP  H13   C13  N2    106.28  3.000
 JZP  C15   C13  N2    110.40  3.000
 JZP  C14   C13  N2    109.56  3.000
 JZP  HO5   O5   C14   107.24  3.000
 JZP  H23   C23  C24   119.47  3.000
 JZP  H23   C23  C22   119.71  3.000
 JZP  C24   C23  C22   120.82  3.000
 JZP  H27   C27  C26   119.98  3.000
 JZP  H27   C27  C22   119.23  3.000
 JZP  C26   C27  C22   120.79  3.000
 JZP  H24   C24  C23   119.80  3.000
 JZP  H24   C24  C25   120.09  3.000
 JZP  C23   C24  C25   120.11  3.000
 JZP  H26   C26  C27   119.81  3.000
 JZP  H26   C26  C25   120.06  3.000
 JZP  C27   C26  C25   120.13  3.000
 JZP  N4    C20  C17   113.98  3.000
 JZP  C17   C20  O4    121.97  3.000
 JZP  N4    C20  O4    123.97  3.000
 JZP  C19   N3   C17   115.34  3.000
 JZP  C19   N3   C16   125.79  3.000
 JZP  C17   N3   C16   118.13  3.000
 JZP  H17   C17  C18   107.72  3.000
 JZP  H17   C17  N3    108.96  3.000
 JZP  C18   C17  N3    108.25  3.000
 JZP  H17   C17  C20   109.65  3.000
 JZP  C18   C17  C20   111.99  3.000
 JZP  N3    C17  C20   110.19  3.000
 JZP  S1    C18  C30   109.29  3.000
 JZP  C30   C18  C29   110.21  3.000
 JZP  S1    C18  C29   109.57  3.000
 JZP  C30   C18  C17   111.07  3.000
 JZP  C29   C18  C17   114.37  3.000
 JZP  S1    C18  C17   101.97  3.000
 JZP  H19A  C19  H19   108.72  3.000
 JZP  H19A  C19  S1    109.25  3.000
 JZP  H19   C19  S1    110.51  3.000
 JZP  H19A  C19  N3    112.22  3.000
 JZP  H19   C19  N3    111.91  3.000
 JZP  S1    C19  N3    104.14  3.000
 JZP  H29B  C29  H29A  107.43  3.000
 JZP  H29B  C29  H29   108.26  3.000
 JZP  H29A  C29  H29   107.69  3.000
 JZP  H29B  C29  C18   109.27  3.000
 JZP  H29A  C29  C18   110.99  3.000
 JZP  H29   C29  C18   113.01  3.000
 JZP  H30B  C30  H30A  108.37  3.000
 JZP  H30B  C30  H30   108.37  3.000
 JZP  H30A  C30  H30   107.27  3.000
 JZP  H30B  C30  C18   111.76  3.000
 JZP  H30A  C30  C18   110.21  3.000
 JZP  H30   C30  C18   110.72  3.000
 JZP  C19   S1   C18    89.52  3.000
 JZP  HN4   N4   C31   118.47  3.000
 JZP  HN4   N4   C20   118.87  3.000
 JZP  C31   N4   C20   122.45  3.000
 JZP  HO7   O7   C35   108.41  3.000
 JZP  H31   C31  C35   111.63  3.000
 JZP  H31   C31  C32   112.74  3.000
 JZP  C35   C31  C32   101.56  3.000
 JZP  H31   C31  N4    108.30  3.000
 JZP  C35   C31  N4    110.80  3.000
 JZP  C32   C31  N4    111.75  3.000
 JZP  C36   C32  C33   121.01  3.000
 JZP  C36   C32  C31   110.32  3.000
 JZP  C33   C32  C31   128.65  3.000
 JZP  H33   C33  C34   120.57  3.000
 JZP  H33   C33  C32   120.75  3.000
 JZP  C34   C33  C32   118.67  3.000
 JZP  H34   C34  C38   119.69  3.000
 JZP  H34   C34  C33   119.84  3.000
 JZP  C38   C34  C33   120.47  3.000
 JZP  H35   C35  C39   107.39  3.000
 JZP  H35   C35  C31   106.20  3.000
 JZP  C39   C35  C31   104.85  3.000
 JZP  H35   C35  O7    111.26  3.000
 JZP  C39   C35  O7    115.71  3.000
 JZP  C31   C35  O7    110.82  3.000
 JZP  C39   C36  C37   129.25  3.000
 JZP  C39   C36  C32   110.45  3.000
 JZP  C37   C36  C32   120.31  3.000
 JZP  H37   C37  C38   120.34  3.000
 JZP  H37   C37  C36   120.78  3.000
 JZP  C38   C37  C36   118.88  3.000
 JZP  H38   C38  C37   119.71  3.000
 JZP  H38   C38  C34   119.64  3.000
 JZP  C37   C38  C34   120.65  3.000
 JZP  H39A  C39  H39   107.15  3.000
 JZP  H39A  C39  C36   113.52  3.000
 JZP  H39   C39  C36   110.86  3.000
 JZP  H39A  C39  C35   112.47  3.000
 JZP  H39   C39  C35   110.85  3.000
 JZP  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
 JZP  CONST_01  C45  C42  C41  C40     0.00   0.0  0
 JZP  CONST_02  C45  C46  C47  C40     0.00   0.0  0
 JZP  CONST_03  C46  C47  C40  C41     0.00   0.0  0
 JZP  CONST_04  C46  C45  C42  C41     0.00   0.0  0
 JZP  CONST_05  C47  C40  C41  C42     0.00   0.0  0
 JZP  CONST_06  C47  C46  C45  C42     0.00   0.0  0
 JZP  CONST_07  C25  C24  C23  C22     0.00   0.0  0
 JZP  CONST_08  C25  C26  C27  C22     0.00   0.0  0
 JZP  CONST_09  C26  C27  C22  C23     0.00   0.0  0
 JZP  CONST_10  C26  C25  C24  C23     0.00   0.0  0
 JZP  CONST_11  C24  C23  C22  C27     0.00   0.0  0
 JZP  CONST_12  C24  C25  C26  C27     0.00   0.0  0
 JZP  CONST_13  C38  C34  C33  C32     0.00   0.0  0
 JZP  CONST_14  C38  C37  C36  C32     0.00   0.0  0
 JZP  CONST_15  C37  C36  C32  C33     0.00   0.0  0
 JZP  CONST_16  C37  C38  C34  C33     0.00   0.0  0
 JZP  CONST_17  C36  C32  C33  C34     0.00   0.0  0
 JZP  CONST_18  C36  C37  C38  C34     0.00   0.0  0
 JZP  CONST_19  C40  C41  C42  CL1   180.00   0.0  0
 JZP  CONST_20  C46  C45  C42  CL1   180.00   0.0  0
 JZP  CONST_21  C41  C42  C45  O2    180.00   0.0  0
 JZP  CONST_22  C47  C46  C45  O2    180.00   0.0  0
 JZP  CONST_23  C42  C45  C46  CL2   180.00   0.0  0
 JZP  CONST_24  C40  C47  C46  CL2   180.00   0.0  0
 JZP  CONST_25  C24  C23  C22  C15   180.00   0.0  0
 JZP  CONST_26  C26  C27  C22  C15   180.00   0.0  0
 JZP  CONST_27  H47  C47  C40  C41   180.00   0.0  0
 JZP  CONST_28  H40  C40  C41  C42   180.00   0.0  0
 JZP  CONST_29  H41  C41  C42  C45   180.00   0.0  0
 JZP  CONST_30  H24  C24  C23  C22   180.00   0.0  0
 JZP  CONST_31  H26  C26  C27  C22   180.00   0.0  0
 JZP  CONST_32  H23  C23  C24  C25   180.00   0.0  0
 JZP  CONST_33  H27  C27  C26  C25   180.00   0.0  0
 JZP  CONST_34  H25  C25  C24  C23   180.00   0.0  0
 JZP  CONST_35  H33  C33  C32  C31     0.00   0.0  0
 JZP  CONST_36  H34  C34  C33  C32   180.00   0.0  0
 JZP  CONST_37  H37  C37  C36  C32   180.00   0.0  0
 JZP  CONST_38  H38  C38  C34  C33   180.00   0.0  0
 JZP  CONST_39  C17  N3   C16  O3      0.00   0.0  0
 JZP  CONST_40  C19  N3   C16  O3    180.00   0.0  0
 JZP  CONST_41  C17  N3   C16  C14   180.00   0.0  0
 JZP  CONST_42  C19  N3   C16  C14     0.00   0.0  0
 JZP  CONST_43  C31  N4   C20  C17   180.00   0.0  0
 JZP  CONST_44  C31  N4   C20  O4      0.00   0.0  0
 JZP  CONST_45  HN4  N4   C20  C17     0.00   0.0  0
 JZP  CONST_46  C13  N2   C12  O8      0.00   0.0  0
 JZP  CONST_47  C13  N2   C12  C21   180.00   0.0  0
 JZP  CONST_48  HN2  N2   C12  O8    180.00   0.0  0
 JZP  Var_01    S1   C19  N3   C17    25.85  30.0  1
 JZP  Var_02    C35  C39  C36  C32    19.12  30.0  1
 JZP  Var_03    C29  C18  S1   C19   -80.77  30.0  1
 JZP  Var_04    C42  C45  O2   C21    86.27  30.0  2
 JZP  Var_05    C23  C22  C15  C13    90.92  30.0  2
 JZP  Var_06    H29  C29  C18  C17   -53.71  30.0  3
 JZP  Var_07    H30  C30  C18  C17   174.43  30.0  3
 JZP  Var_08    H21  C21  O2   C45   -44.97  30.0  3
 JZP  Var_09    N2   C12  C21  O2   -170.03  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
 JZP  chir_01  C14  O5  C13  C16  negativ
 JZP  chir_02  C13  N2  C15  C14  negativ
 JZP  chir_03  C17  N3  C18  C20  negativ
 JZP  chir_04  C31  N4  C32  C35  negativ
 JZP  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
 JZP  plan-1  CL1  0.020
 JZP  plan-1  O2   0.020
 JZP  plan-1  CL2  0.020
 JZP  plan-1  C40  0.020
 JZP  plan-1  C41  0.020
 JZP  plan-1  C42  0.020
 JZP  plan-1  C45  0.020
 JZP  plan-1  C46  0.020
 JZP  plan-1  C47  0.020
 JZP  plan-1  H40  0.020
 JZP  plan-1  H41  0.020
 JZP  plan-1  H47  0.020
 JZP  plan-2  C31  0.020
 JZP  plan-2  C32  0.020
 JZP  plan-2  C33  0.020
 JZP  plan-2  C34  0.020
 JZP  plan-2  C36  0.020
 JZP  plan-2  C37  0.020
 JZP  plan-2  C38  0.020
 JZP  plan-2  C39  0.020
 JZP  plan-2  H33  0.020
 JZP  plan-2  H34  0.020
 JZP  plan-2  H37  0.020
 JZP  plan-2  H38  0.020
 JZP  plan-3  C22  0.020
 JZP  plan-3  C15  0.020
 JZP  plan-3  C25  0.020
 JZP  plan-3  C23  0.020
 JZP  plan-3  C27  0.020
 JZP  plan-3  C24  0.020
 JZP  plan-3  C26  0.020
 JZP  plan-3  H25  0.020
 JZP  plan-3  H23  0.020
 JZP  plan-3  H27  0.020
 JZP  plan-3  H24  0.020
 JZP  plan-3  H26  0.020
 JZP  plan-4  O8   0.020
 JZP  plan-4  C12  0.020
 JZP  plan-4  C21  0.020
 JZP  plan-4  N2   0.020
 JZP  plan-4  C13  0.020
 JZP  plan-4  HN2  0.020
 JZP  plan-5  C16  0.020
 JZP  plan-5  O3   0.020
 JZP  plan-5  C14  0.020
 JZP  plan-5  N3   0.020
 JZP  plan-5  C17  0.020
 JZP  plan-5  C19  0.020
 JZP  plan-6  C20  0.020
 JZP  plan-6  O4   0.020
 JZP  plan-6  C17  0.020
 JZP  plan-6  N4   0.020
 JZP  plan-6  C31  0.020
 JZP  plan-6  HN4  0.020

