# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Fri Aug  5 10:55:22 2022
#   Inital geometry file: a 235 line input string
#   Ligand name: cyclobutyl {(2R,4S,6S,12Z,13aS,14aR,16aS)-2-[(7-methoxy-3-methylquinoxalin-2-yl)oxy]-14a-[(1-methylcyclopropane-1-sulfonyl)carbamoyl]-5,16-dioxo-1,2,3,5,6,7,8,9,10,11,13a,14,14a,15,16,16a-hexadecahydrocyclopropa[e]pyrrolo[1,2-a][1,4]diazacyclopentadecin-6-yl}carbamate
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: COc1ccc2nc(C)c(O[C@@H]3C[C@@H]4N(C3)C(=O)[C@H](CCCCC\C=C/[C@@H]5C[C@]5(NC4=O)C(=O)N[S](=O)(=O)C6(C)CC6)NC(=O)OC7CCC7)nc2c1
#
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
 ZJG  ZJG  "cyclobutyl {(2R,4S,6S,12Z,13aS,14aR,16aS)-2-[(7-methoxy-3-methylquinoxalin-2-yl)oxy]-14a-[(1-methylcyclopropane-1-sulfonyl)carbamoyl]-5,16-dioxo-1,2,3,5,6,7,8,9,10,11,13a,14,14a,15,16,16a-hexadecahydrocyclopropa[e]pyrrolo[1,2-a][1,4]diazacyclopentadecin-6-yl}carbamate"  ligand  101  53  .  2022-08-11  2022-09-22
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_ZJG
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
 ZJG  C10   C  C     0   0.563  -29.4291  -0.7423   -5.7165
 ZJG  C17   C  C     0   0.052  -32.6678   1.9360   -2.9411
 ZJG  C21   C  CR6   0   0.467  -26.9584  -1.2045   -1.1905
 ZJG  C24   C  CR66  0   0.180  -25.6632  -0.7517    1.0884
 ZJG  C26   C  CR6   0   0.139  -27.4017  -0.1774   -0.2827
 ZJG  C28   C  CR6   0   0.390  -23.4338  -2.3440    1.6549
 ZJG  C01   C  CH1   0  -0.179  -27.1041  -0.7768   -5.0731
 ZJG  C02   C  CH2   0  -0.506  -26.2845  -1.7430   -4.2100
 ZJG  C03   C  CH1   0  -0.041  -27.3238  -2.3248   -3.2627
 ZJG  C04   C  CH2   0  -0.283  -28.5312  -2.5035   -4.1609
 ZJG  C06   C  C     0   0.559  -26.6124  -0.7191   -6.5133
 ZJG  C09   C  CT    0   0.045  -25.7745   0.6956   -8.2751
 ZJG  C11   C  CH1   0  -0.150  -30.8099  -1.4021   -5.7801
 ZJG  C18   C  CH2   0  -0.482  -31.0651  -1.8872   -7.2096
 ZJG  C19   C  CH2   0  -0.463  -30.1316  -3.0152   -7.6413
 ZJG  C23   C  CR66  0   0.277  -25.2409  -1.7442    0.1838
 ZJG  C27   C  CR16  0  -0.458  -24.1178  -2.5395    0.4744
 ZJG  C29   C  CR16  0  -0.335  -23.8540  -1.3433    2.5646
 ZJG  C30   C  CR16  0  -0.293  -24.9429  -0.5674    2.2852
 ZJG  C32   C  CH3   0  -0.438  -21.8875  -4.0738    1.1848
 ZJG  C33   C  CH3   0  -0.733  -28.5966   0.6584   -0.6021
 ZJG  C34   C  C     0   0.621  -24.5564   0.0851   -8.8841
 ZJG  C40   C  CT    0  -0.282  -22.1274  -2.4498   -7.0823
 ZJG  C41   C  CH2   0  -0.461  -20.6984  -2.6696   -6.6794
 ZJG  C42   C  CH2   0  -0.464  -21.5767  -1.8000   -5.8451
 ZJG  C43   C  CH3   0  -0.652  -23.1314  -3.5708   -6.9968
 ZJG  C44   C  CH1   0  -0.290  -27.0303   0.8643   -9.1409
 ZJG  C45   C  C1    0  -0.205  -27.1832   0.3204  -10.5045
 ZJG  C46   C  C1    0  -0.200  -28.1510  -0.5203  -10.8772
 ZJG  C47   C  CH2   0  -0.501  -29.2193  -1.1235  -10.0195
 ZJG  C48   C  CH2   0  -0.425  -29.1336  -2.6516   -9.9894
 ZJG  C49   C  CH2   0  -0.471  -26.1839   2.0402   -8.8101
 ZJG  C50   C  CH2   0  -0.431  -30.2032  -3.3399   -9.1405
 ZJG  C51   C  C     0  -0.485  -31.5181   2.9148   -2.6827
 ZJG  C52   C  C     0  -0.460  -32.5795   3.9150   -2.1814
 ZJG  C53   C  C     0  -0.478  -33.6420   3.1118   -2.9601
 ZJG  N05   N  NT    0  -0.468  -28.4408  -1.3531   -5.0481
 ZJG  N08   N  NH1   0  -0.689  -26.0124   0.4324   -6.8949
 ZJG  N13   N  NH1   0  -0.675  -31.8177  -0.4323   -5.4210
 ZJG  N22   N  N     0  -0.469  -25.9218  -1.9440   -0.9738
 ZJG  N25   N  N     0  -0.397  -26.7471   0.0188    0.8200
 ZJG  N35   N  NC1   0  -0.840  -23.7988  -0.6568   -8.0160
 ZJG  O07   O  O     0  -0.445  -26.7298  -1.6714   -7.2598
 ZJG  O12   O  O     0  -0.490  -29.2304   0.3060   -6.3174
 ZJG  O15   O  O2    0  -0.484  -32.6684   1.1665   -4.1373
 ZJG  O16   O  O     0  -0.509  -30.9590  -0.0813   -3.3603
 ZJG  O20   O  O2    0  -0.472  -27.7033  -1.3588   -2.2804
 ZJG  O31   O  O2    0  -0.462  -22.3599  -3.0496    2.0380
 ZJG  O36   O  O     0  -0.438  -24.2501   0.2327  -10.0465
 ZJG  O38   O  OS    0  -0.635  -22.6268  -2.2015   -9.6627
 ZJG  O39   O  OS    0  -0.639  -21.3094  -0.3945   -8.5524
 ZJG  S37   S  S     0   1.413  -22.3585  -1.3975   -8.4854
 ZJG  H171  H  H     0   0.238  -32.8390   1.2882   -2.0776
 ZJG  H011  H  HCH1  0   0.289  -27.1148   0.2232   -4.6292
 ZJG  H021  H  HCH2  0   0.280  -25.8760  -2.5554   -4.8148
 ZJG  H022  H  HCH2  0   0.288  -25.4560  -1.2525   -3.7024
 ZJG  H031  H  HCH1  0   0.288  -27.0090  -3.2545   -2.7883
 ZJG  H042  H  HCH2  0   0.279  -29.4609  -2.5121   -3.5955
 ZJG  H041  H  HCH2  0   0.266  -28.4500  -3.4445   -4.7105
 ZJG  H111  H  HCH1  0   0.272  -30.8749  -2.2605   -5.1080
 ZJG  H182  H  HCH2  0   0.245  -30.9890  -1.0324   -7.8855
 ZJG  H181  H  HCH2  0   0.256  -32.0992  -2.2380   -7.2690
 ZJG  H192  H  HCH2  0   0.235  -30.3856  -3.9049   -7.0593
 ZJG  H191  H  HCH2  0   0.243  -29.0954  -2.7802   -7.3846
 ZJG  H271  H  HCR6  0   0.282  -23.8303  -3.2918   -0.2475
 ZJG  H291  H  HCR6  0   0.270  -23.3015  -1.2062    3.4854
 ZJG  H301  H  HCR6  0   0.266  -25.2699   0.1960    2.9795
 ZJG  H321  H  HCH3  0   0.263  -21.0221  -4.5108    1.6764
 ZJG  H323  H  HCH3  0   0.231  -22.6393  -4.8523    1.0320
 ZJG  H322  H  HCH3  0   0.231  -21.5823  -3.6825    0.2112
 ZJG  H332  H  HCH3  0   0.253  -28.7642   1.3794    0.1947
 ZJG  H333  H  HCH3  0   0.254  -28.4646   1.2024   -1.5392
 ZJG  H331  H  HCH3  0   0.255  -29.4943   0.0490   -0.7137
 ZJG  H412  H  HCH2  0   0.286  -20.4660  -3.6673   -6.3307
 ZJG  H411  H  HCH2  0   0.284  -19.9074  -2.1973   -7.2463
 ZJG  H421  H  HCH2  0   0.285  -21.9596  -2.1838   -4.9082
 ZJG  H422  H  HCH2  0   0.285  -21.3840  -0.7348   -5.8482
 ZJG  H433  H  HCH3  0   0.258  -22.9292  -4.1628   -6.1050
 ZJG  H431  H  HCH3  0   0.254  -24.1534  -3.1993   -6.9203
 ZJG  H432  H  HCH3  0   0.258  -23.0633  -4.2317   -7.8588
 ZJG  H441  H  HCH1  0   0.300  -27.9138   0.7803   -8.5199
 ZJG  H451  H  H     0   0.241  -26.4775   0.6552  -11.2536
 ZJG  H461  H  H     0   0.234  -28.1698  -0.8215  -11.9213
 ZJG  H471  H  HCH2  0   0.236  -29.1668  -0.7323   -9.0042
 ZJG  H472  H  HCH2  0   0.229  -30.2006  -0.8357  -10.4135
 ZJG  H482  H  HCH2  0   0.222  -29.1961  -3.0299  -11.0141
 ZJG  H481  H  HCH2  0   0.218  -28.1464  -2.9408   -9.6172
 ZJG  H491  H  HCH2  0   0.280  -25.5575   2.4601   -9.5868
 ZJG  H492  H  HCH2  0   0.285  -26.5572   2.7572   -8.0897
 ZJG  H501  H  HCH2  0   0.218  -31.1982  -3.0984   -9.5296
 ZJG  H502  H  HCH2  0   0.233  -30.0867  -4.4176   -9.2748
 ZJG  H511  H  H     0   0.238  -31.0673   3.2513   -3.6183
 ZJG  H521  H  H     0   0.241  -32.4487   4.9610   -2.4525
 ZJG  H522  H  H     0   0.236  -32.7259   3.8487   -1.1034
 ZJG  H532  H  H     0   0.239  -33.7651   3.5043   -3.9709
 ZJG  H531  H  H     0   0.243  -34.6238   2.9670   -2.5107
 ZJG  H081  H  HNH1  0   0.413  -25.9862   1.2096   -6.2511
 ZJG  H131  H  HNH1  0   0.404  -32.4188  -0.0692   -6.1448
 ZJG  H351  H  HNC1  0   0.452  -23.9619  -0.5741   -7.0183
 ZJG  C14   C  C     0   0.763  -31.7542   0.2018   -4.2349
 ZJG  H512  H  H     0   0.253  -30.7299   2.6048   -1.9982

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
 ZJG  C46  C45   double    1.335  0.020  1.335
 ZJG  C46  C47   single    1.497  0.020  1.497
 ZJG  C45  C44   single    1.476  0.020  1.476
 ZJG  C48  C47   single    1.531  0.020  1.531
 ZJG  C48  C50   single    1.529  0.020  1.529
 ZJG  O38  S37   double    1.451  0.020  1.451
 ZJG  O36  C34   double    1.211  0.020  1.211
 ZJG  O39  S37   double    1.453  0.020  1.453
 ZJG  C50  C19   single    1.536  0.020  1.536
 ZJG  C44  C49   single    1.486  0.020  1.486
 ZJG  C44  C09   single    1.535  0.020  1.535
 ZJG  C34  C09   single    1.492  0.020  1.492
 ZJG  C34  N35   single    1.370  0.020  1.370
 ZJG  S37  N35   single    1.686  0.020  1.686
 ZJG  S37  C40   single    1.769  0.020  1.769
 ZJG  C49  C09   single    1.504  0.020  1.504
 ZJG  C09  N08   single    1.425  0.020  1.425
 ZJG  C41  C40   single    1.501  0.020  1.501
 ZJG  C41  C42   single    1.491  0.020  1.491
 ZJG  C19  C18   single    1.527  0.020  1.527
 ZJG  C40  C43   single    1.507  0.020  1.507
 ZJG  C40  C42   single    1.502  0.020  1.502
 ZJG  C18  C11   single    1.531  0.020  1.531
 ZJG  O07  C06   double    1.216  0.020  1.216
 ZJG  N08  C06   single    1.353  0.020  1.353
 ZJG  O12  C10   double    1.225  0.020  1.225
 ZJG  C06  C01   single    1.523  0.020  1.523
 ZJG  C11  C10   single    1.532  0.020  1.532
 ZJG  C11  N13   single    1.444  0.020  1.444
 ZJG  C10  N05   single    1.340  0.020  1.340
 ZJG  N13  C14   single    1.347  0.020  1.347
 ZJG  N05  C01   single    1.456  0.020  1.456
 ZJG  N05  C04   single    1.456  0.020  1.456
 ZJG  C01  C02   single    1.533  0.020  1.533
 ZJG  C14  O15   single    1.333  0.020  1.333
 ZJG  C14  O16   double    1.215  0.020  1.215
 ZJG  C02  C03   single    1.522  0.020  1.522
 ZJG  C04  C03   single    1.515  0.020  1.515
 ZJG  O15  C17   single    1.422  0.020  1.422
 ZJG  C03  O20   single    1.429  0.020  1.429
 ZJG  C17  C53   single    1.527  0.020  1.527
 ZJG  C17  C51   single    1.532  0.020  1.532
 ZJG  O20  C21   single    1.329  0.020  1.329
 ZJG  C53  C52   single    1.543  0.020  1.543
 ZJG  C51  C52   single    1.542  0.020  1.542
 ZJG  C21  N22   aromatic  1.292  0.020  1.292
 ZJG  C21  C26   aromatic  1.441  0.020  1.441
 ZJG  C33  C26   single    1.493  0.020  1.493
 ZJG  N22  C23   aromatic  1.358  0.020  1.358
 ZJG  C26  N25   aromatic  1.297  0.020  1.297
 ZJG  C23  C27   aromatic  1.406  0.020  1.406
 ZJG  C23  C24   aromatic  1.408  0.020  1.408
 ZJG  N25  C24   aromatic  1.357  0.020  1.357
 ZJG  C27  C28   aromatic  1.378  0.020  1.378
 ZJG  C24  C30   aromatic  1.409  0.020  1.409
 ZJG  C32  O31   single    1.414  0.020  1.414
 ZJG  C28  O31   single    1.341  0.020  1.341
 ZJG  C28  C29   aromatic  1.416  0.020  1.416
 ZJG  C30  C29   aromatic  1.366  0.020  1.366
 ZJG  C17  H171  single    0.970  0.020  1.090
 ZJG  C01  H011  single    0.970  0.020  1.090
 ZJG  C02  H021  single    0.970  0.020  1.090
 ZJG  C02  H022  single    0.970  0.020  1.090
 ZJG  C03  H031  single    0.970  0.020  1.090
 ZJG  C04  H042  single    0.970  0.020  1.090
 ZJG  C04  H041  single    0.970  0.020  1.090
 ZJG  C11  H111  single    0.970  0.020  1.090
 ZJG  C18  H182  single    0.970  0.020  1.090
 ZJG  C18  H181  single    0.970  0.020  1.090
 ZJG  C19  H192  single    0.970  0.020  1.090
 ZJG  C19  H191  single    0.970  0.020  1.090
 ZJG  C27  H271  single    0.930  0.020  1.080
 ZJG  C29  H291  single    0.930  0.020  1.080
 ZJG  C30  H301  single    0.930  0.020  1.080
 ZJG  C32  H321  single    0.970  0.020  1.090
 ZJG  C32  H323  single    0.970  0.020  1.090
 ZJG  C32  H322  single    0.970  0.020  1.090
 ZJG  C33  H332  single    0.970  0.020  1.090
 ZJG  C33  H333  single    0.970  0.020  1.090
 ZJG  C33  H331  single    0.970  0.020  1.090
 ZJG  C41  H412  single    0.970  0.020  1.090
 ZJG  C41  H411  single    0.970  0.020  1.090
 ZJG  C42  H421  single    0.970  0.020  1.090
 ZJG  C42  H422  single    0.970  0.020  1.090
 ZJG  C43  H433  single    0.970  0.020  1.090
 ZJG  C43  H431  single    0.970  0.020  1.090
 ZJG  C43  H432  single    0.970  0.020  1.090
 ZJG  C44  H441  single    0.970  0.020  1.090
 ZJG  C45  H451  single    0.930  0.020  1.080
 ZJG  C46  H461  single    0.930  0.020  1.080
 ZJG  C47  H471  single    0.970  0.020  1.090
 ZJG  C47  H472  single    0.970  0.020  1.090
 ZJG  C48  H482  single    0.970  0.020  1.090
 ZJG  C48  H481  single    0.970  0.020  1.090
 ZJG  C49  H491  single    0.970  0.020  1.090
 ZJG  C49  H492  single    0.970  0.020  1.090
 ZJG  C50  H501  single    0.970  0.020  1.090
 ZJG  C50  H502  single    0.970  0.020  1.090
 ZJG  C51  H512  single    0.970  0.020  1.090
 ZJG  C51  H511  single    0.970  0.020  1.090
 ZJG  C52  H521  single    0.970  0.020  1.090
 ZJG  C52  H522  single    0.970  0.020  1.090
 ZJG  C53  H532  single    0.970  0.020  1.090
 ZJG  C53  H531  single    0.970  0.020  1.090
 ZJG  N08  H081  single    0.860  0.020  1.020
 ZJG  N13  H131  single    0.860  0.020  1.020
 ZJG  N35  H351  single    0.860  0.020  1.020

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
 ZJG  O12   C10  N05   121.01  3.000
 ZJG  N05   C10  C11   119.28  3.000
 ZJG  O12   C10  C11   119.65  3.000
 ZJG  H171  C17  O15   110.10  3.000
 ZJG  H171  C17  C53   111.49  3.000
 ZJG  O15   C17  C53   113.94  3.000
 ZJG  H171  C17  C51   111.28  3.000
 ZJG  C53   C17  C51    89.36  3.000
 ZJG  O15   C17  C51   119.20  3.000
 ZJG  O20   C21  N22   121.39  3.000
 ZJG  N22   C21  C26   123.33  3.000
 ZJG  O20   C21  C26   115.28  3.000
 ZJG  N25   C24  C30   120.14  3.000
 ZJG  C30   C24  C23   118.99  3.000
 ZJG  N25   C24  C23   120.86  3.000
 ZJG  N25   C26  C33   120.07  3.000
 ZJG  N25   C26  C21   119.22  3.000
 ZJG  C33   C26  C21   120.71  3.000
 ZJG  O31   C28  C29   115.21  3.000
 ZJG  C29   C28  C27   120.21  3.000
 ZJG  O31   C28  C27   124.58  3.000
 ZJG  H011  C01  N05   110.24  3.000
 ZJG  H011  C01  C06   110.62  3.000
 ZJG  N05   C01  C06   109.13  3.000
 ZJG  H011  C01  C02   110.66  3.000
 ZJG  N05   C01  C02   103.40  3.000
 ZJG  C06   C01  C02   112.56  3.000
 ZJG  H022  C02  H021  107.99  3.000
 ZJG  H022  C02  C03   113.69  3.000
 ZJG  H021  C02  C03   108.41  3.000
 ZJG  H022  C02  C01   112.68  3.000
 ZJG  H021  C02  C01   110.91  3.000
 ZJG  C03   C02  C01   103.08  3.000
 ZJG  H031  C03  O20   110.74  3.000
 ZJG  H031  C03  C04   112.79  3.000
 ZJG  O20   C03  C04   105.99  3.000
 ZJG  H031  C03  C02   113.56  3.000
 ZJG  O20   C03  C02   110.53  3.000
 ZJG  C04   C03  C02   102.72  3.000
 ZJG  H041  C04  H042  108.55  3.000
 ZJG  H041  C04  N05   111.68  3.000
 ZJG  H042  C04  N05   112.09  3.000
 ZJG  H041  C04  C03   109.90  3.000
 ZJG  H042  C04  C03   111.94  3.000
 ZJG  N05   C04  C03   102.63  3.000
 ZJG  O07   C06  N08   122.42  3.000
 ZJG  N08   C06  C01   116.24  3.000
 ZJG  O07   C06  C01   121.32  3.000
 ZJG  N08   C09  C49   117.66  3.000
 ZJG  N08   C09  C44   115.47  3.000
 ZJG  C49   C09  C44    58.55  3.000
 ZJG  N08   C09  C34   117.13  3.000
 ZJG  C49   C09  C34   116.28  3.000
 ZJG  C44   C09  C34   118.86  3.000
 ZJG  H111  C11  N13   109.47  3.000
 ZJG  H111  C11  C18   108.39  3.000
 ZJG  N13   C11  C18   109.19  3.000
 ZJG  H111  C11  C10   111.51  3.000
 ZJG  N13   C11  C10   109.24  3.000
 ZJG  C18   C11  C10   109.00  3.000
 ZJG  H181  C18  H182  106.45  3.000
 ZJG  H181  C18  C19   109.02  3.000
 ZJG  H182  C18  C19   111.14  3.000
 ZJG  H181  C18  C11   108.06  3.000
 ZJG  H182  C18  C11   108.55  3.000
 ZJG  C19   C18  C11   113.35  3.000
 ZJG  H191  C19  H192  105.68  3.000
 ZJG  H191  C19  C50   108.60  3.000
 ZJG  H192  C19  C50   109.69  3.000
 ZJG  H191  C19  C18   110.75  3.000
 ZJG  H192  C19  C18   107.98  3.000
 ZJG  C50   C19  C18   113.82  3.000
 ZJG  N22   C23  C27   119.56  3.000
 ZJG  C27   C23  C24   120.36  3.000
 ZJG  N22   C23  C24   120.08  3.000
 ZJG  H271  C27  C23   117.88  3.000
 ZJG  H271  C27  C28   122.57  3.000
 ZJG  C23   C27  C28   119.54  3.000
 ZJG  H291  C29  C30   120.59  3.000
 ZJG  H291  C29  C28   118.98  3.000
 ZJG  C30   C29  C28   120.43  3.000
 ZJG  H301  C30  C29   120.67  3.000
 ZJG  H301  C30  C24   118.86  3.000
 ZJG  C29   C30  C24   120.46  3.000
 ZJG  H322  C32  H323  108.82  3.000
 ZJG  H322  C32  H321  108.93  3.000
 ZJG  H323  C32  H321  108.94  3.000
 ZJG  H322  C32  O31   111.81  3.000
 ZJG  H323  C32  O31   111.74  3.000
 ZJG  H321  C32  O31   106.51  3.000
 ZJG  H331  C33  H333  106.86  3.000
 ZJG  H331  C33  H332  108.57  3.000
 ZJG  H333  C33  H332  108.49  3.000
 ZJG  H331  C33  C26   111.58  3.000
 ZJG  H333  C33  C26   111.47  3.000
 ZJG  H332  C33  C26   109.74  3.000
 ZJG  O36   C34  N35   122.29  3.000
 ZJG  N35   C34  C09   114.46  3.000
 ZJG  O36   C34  C09   123.25  3.000
 ZJG  S37   C40  C43   113.60  3.000
 ZJG  C43   C40  C42   121.28  3.000
 ZJG  S37   C40  C42   116.35  3.000
 ZJG  C42   C40  C41    59.55  3.000
 ZJG  C43   C40  C41   120.66  3.000
 ZJG  S37   C40  C41   115.11  3.000
 ZJG  H411  C41  H412  114.48  3.000
 ZJG  H411  C41  C42   117.98  3.000
 ZJG  H412  C41  C42   118.94  3.000
 ZJG  H411  C41  C40   119.45  3.000
 ZJG  H412  C41  C40   115.22  3.000
 ZJG  C42   C41  C40    60.27  3.000
 ZJG  H422  C42  H421  114.48  3.000
 ZJG  H422  C42  C41   117.87  3.000
 ZJG  H421  C42  C41   119.07  3.000
 ZJG  H422  C42  C40   119.25  3.000
 ZJG  H421  C42  C40   115.45  3.000
 ZJG  C41   C42  C40    60.19  3.000
 ZJG  H432  C43  H431  108.74  3.000
 ZJG  H432  C43  H433  107.86  3.000
 ZJG  H431  C43  H433  107.57  3.000
 ZJG  H432  C43  C40   111.41  3.000
 ZJG  H431  C43  C40   112.02  3.000
 ZJG  H433  C43  C40   109.08  3.000
 ZJG  H441  C44  C49   113.48  3.000
 ZJG  H441  C44  C45   114.62  3.000
 ZJG  C49   C44  C45   123.79  3.000
 ZJG  H441  C44  C09   109.60  3.000
 ZJG  C49   C44  C09    59.69  3.000
 ZJG  C45   C44  C09   124.43  3.000
 ZJG  H451  C45  C46   118.31  3.000
 ZJG  H451  C45  C44   117.26  3.000
 ZJG  C46   C45  C44   124.40  3.000
 ZJG  H461  C46  C47   115.24  3.000
 ZJG  H461  C46  C45   117.08  3.000
 ZJG  C47   C46  C45   127.67  3.000
 ZJG  H472  C47  H471  106.50  3.000
 ZJG  H472  C47  C48   108.62  3.000
 ZJG  H471  C47  C48   109.72  3.000
 ZJG  H472  C47  C46   109.10  3.000
 ZJG  H471  C47  C46   110.79  3.000
 ZJG  C48   C47  C46   111.93  3.000
 ZJG  H481  C48  H482  106.19  3.000
 ZJG  H481  C48  C50   108.87  3.000
 ZJG  H482  C48  C50   108.92  3.000
 ZJG  H481  C48  C47   108.73  3.000
 ZJG  H482  C48  C47   108.87  3.000
 ZJG  C50   C48  C47   114.90  3.000
 ZJG  H492  C49  H491  114.83  3.000
 ZJG  H492  C49  C44   118.40  3.000
 ZJG  H491  C49  C44   118.48  3.000
 ZJG  H492  C49  C09   116.69  3.000
 ZJG  H491  C49  C09   116.39  3.000
 ZJG  C44   C49  C09    61.76  3.000
 ZJG  H502  C50  H501  105.71  3.000
 ZJG  H502  C50  C48   107.53  3.000
 ZJG  H501  C50  C48   109.82  3.000
 ZJG  H502  C50  C19   108.89  3.000
 ZJG  H501  C50  C19   110.03  3.000
 ZJG  C48   C50  C19   114.47  3.000
 ZJG  H511  C51  H512  109.11  3.000
 ZJG  H511  C51  C52   111.28  3.000
 ZJG  H512  C51  C52   118.59  3.000
 ZJG  H511  C51  C17   111.24  3.000
 ZJG  H512  C51  C17   117.87  3.000
 ZJG  C52   C51  C17    87.29  3.000
 ZJG  H522  C52  H521  108.72  3.000
 ZJG  H522  C52  C53   112.03  3.000
 ZJG  H521  C52  C53   117.22  3.000
 ZJG  H522  C52  C51   111.99  3.000
 ZJG  H521  C52  C51   117.36  3.000
 ZJG  C53   C52  C51    88.41  3.000
 ZJG  H531  C53  H532  109.16  3.000
 ZJG  H531  C53  C52   118.78  3.000
 ZJG  H532  C53  C52   110.97  3.000
 ZJG  H531  C53  C17   117.87  3.000
 ZJG  H532  C53  C17   111.13  3.000
 ZJG  C52   C53  C17    87.44  3.000
 ZJG  C04   N05  C01   112.36  3.000
 ZJG  C04   N05  C10   128.19  3.000
 ZJG  C01   N05  C10   119.21  3.000
 ZJG  H081  N08  C09   118.10  3.000
 ZJG  H081  N08  C06   119.12  3.000
 ZJG  C09   N08  C06   120.28  3.000
 ZJG  H131  N13  C14   119.39  3.000
 ZJG  H131  N13  C11   118.64  3.000
 ZJG  C14   N13  C11   120.16  3.000
 ZJG  C23   N22  C21   117.46  3.000
 ZJG  C26   N25  C24   119.04  3.000
 ZJG  H351  N35  S37   116.55  3.000
 ZJG  H351  N35  C34   119.35  3.000
 ZJG  S37   N35  C34   122.25  3.000
 ZJG  C14   O15  C17   116.93  3.000
 ZJG  C03   O20  C21   119.56  3.000
 ZJG  C32   O31  C28   118.44  3.000
 ZJG  O39   S37  O38   118.60  3.000
 ZJG  O39   S37  N35   109.04  3.000
 ZJG  O38   S37  N35   108.14  3.000
 ZJG  N35   S37  C40    98.75  3.000
 ZJG  O39   S37  C40   110.67  3.000
 ZJG  O38   S37  C40   109.77  3.000
 ZJG  O16   C14  O15   124.38  3.000
 ZJG  O16   C14  N13   123.71  3.000
 ZJG  O15   C14  N13   111.90  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
 ZJG  CONST_01  C27   C23  N22  C21    180.00   0.0  0
 ZJG  CONST_02  C24   C23  N22  C21      0.00   0.0  0
 ZJG  CONST_03  C24   N25  C26  C21      0.00   0.0  0
 ZJG  CONST_04  C28   C27  C23  C24      0.00   0.0  0
 ZJG  CONST_05  C28   C29  C30  C24      0.00   0.0  0
 ZJG  CONST_06  C23   N22  C21  C26      0.00   0.0  0
 ZJG  CONST_07  C23   C24  N25  C26      0.00   0.0  0
 ZJG  CONST_08  C30   C24  N25  C26    180.00   0.0  0
 ZJG  CONST_09  N22   C23  C27  C28    180.00   0.0  0
 ZJG  CONST_10  C29   C28  C27  C23      0.00   0.0  0
 ZJG  CONST_11  C29   C30  C24  C23      0.00   0.0  0
 ZJG  CONST_12  N25   C24  C23  C27    180.00   0.0  0
 ZJG  CONST_13  C30   C24  C23  C27      0.00   0.0  0
 ZJG  CONST_14  C30   C29  C28  C27      0.00   0.0  0
 ZJG  CONST_15  N25   C24  C30  C29    180.00   0.0  0
 ZJG  CONST_16  N22   C23  C24  C30    180.00   0.0  0
 ZJG  CONST_17  N25   C26  C21  N22      0.00   0.0  0
 ZJG  CONST_18  N25   C24  C23  N22      0.00   0.0  0
 ZJG  CONST_19  C09   N08  C06  C01    180.00   0.0  0
 ZJG  CONST_20  C11   C10  N05  C01    180.00   0.0  0
 ZJG  CONST_21  C11   C10  N05  C04      0.00   0.0  0
 ZJG  CONST_22  C33   C26  N25  C24    180.00   0.0  0
 ZJG  CONST_23  O20   C21  N22  C23    180.00   0.0  0
 ZJG  CONST_24  O31   C28  C27  C23    180.00   0.0  0
 ZJG  CONST_25  O31   C28  C29  C30    180.00   0.0  0
 ZJG  CONST_26  N22   C21  C26  C33    180.00   0.0  0
 ZJG  CONST_27  O20   C21  C26  N25    180.00   0.0  0
 ZJG  CONST_28  O12   C10  N05  C01      0.00   0.0  0
 ZJG  CONST_29  O12   C10  N05  C04    180.00   0.0  0
 ZJG  CONST_30  O07   C06  N08  C09      0.00   0.0  0
 ZJG  CONST_31  H271  C27  C23  C24    180.00   0.0  0
 ZJG  CONST_32  H291  C29  C30  C24    180.00   0.0  0
 ZJG  CONST_33  H301  C30  C29  C28    180.00   0.0  0
 ZJG  CONST_34  H301  C30  C24  C23    180.00   0.0  0
 ZJG  CONST_35  H291  C29  C28  C27    180.00   0.0  0
 ZJG  CONST_36  H271  C27  C28  C29    180.00   0.0  0
 ZJG  CONST_37  H271  C27  C23  N22      0.00   0.0  0
 ZJG  CONST_38  H301  C30  C24  N25      0.00   0.0  0
 ZJG  CONST_39  H081  N08  C06  C01      0.00   0.0  0
 ZJG  CONST_40  H081  N08  C06  O07    180.00   0.0  0
 ZJG  CONST_41  S37   N35  C34  C09    180.00   0.0  0
 ZJG  CONST_42  H351  N35  C34  C09      0.00   0.0  0
 ZJG  CONST_43  S37   N35  C34  O36      0.00   0.0  0
 ZJG  CONST_44  H351  N35  C34  O36    180.00   0.0  0
 ZJG  Var_01    C47   C46  C45  C44     -2.82   0.0  0
 ZJG  Var_02    C03   C04  N05  C10   -154.83  30.0  3
 ZJG  Var_03    C51   C52  C53  C17     20.45  30.0  1
 ZJG  Var_04    C03   C04  N05  C01     19.41  30.0  3
 ZJG  Var_05    C44   C09  N08  C06     65.19  30.0  1
 ZJG  Var_06    C49   C09  N08  C06    131.44  30.0  1
 ZJG  Var_07    C46   C45  C44  C09    122.14  30.0  1
 ZJG  Var_08    C45   C44  C49  C09   -113.39  30.0  3
 ZJG  Var_09    C50   C19  C18  C11   -169.66  30.0  1
 ZJG  Var_10    C48   C50  C19  C18     95.85  30.0  1
 ZJG  Var_11    C47   C48  C50  C19    -63.86  30.0  1
 ZJG  Var_12    N08   C09  C49  C44   -104.40  30.0  3
 ZJG  Var_13    C48   C47  C46  C45   -118.85  30.0  1
 ZJG  Var_14    N08   C09  C44  C45   -139.50  30.0  1
 ZJG  Var_15    C49   C44  C45  C46   -163.97  30.0  1
 ZJG  Var_16    C50   C48  C47  C46   -179.50  30.0  1
 ZJG  Var_17    C03   O20  C21  C26    178.13  30.0  1
 ZJG  Var_18    N22   C21  O20  C03     -2.56  30.0  2
 ZJG  Var_19    C34   C09  N08  C06    -82.45  30.0  1
 ZJG  Var_20    C45   C44  C09  C34      7.55  30.0  1
 ZJG  Var_21    C49   C44  C09  C34   -104.80  30.0  1
 ZJG  Var_22    S37   C40  C42  C41   -104.96  30.0  1
 ZJG  Var_23    C43   C40  C42  C41    109.58  30.0  1
 ZJG  Var_24    H461  C46  C45  C44    178.08   0.0  0
 ZJG  Var_25    H451  C45  C46  C47    179.21   0.0  0
 ZJG  Var_26    H042  C04  N05  C10    -34.56  30.0  3
 ZJG  Var_27    H041  C04  N05  C10     87.49  30.0  3
 ZJG  Var_28    H521  C52  C53  C17    140.64  30.0  1
 ZJG  Var_29    H522  C52  C53  C17    -92.68  30.0  1
 ZJG  Var_30    H521  C52  C51  C17   -140.44  30.0  1
 ZJG  Var_31    H522  C52  C51  C17     92.77  30.0  1
 ZJG  Var_32    H042  C04  N05  C01    139.69  30.0  3
 ZJG  Var_33    H041  C04  N05  C01    -98.26  30.0  3
 ZJG  Var_34    H451  C45  C44  C09    -59.87  30.0  1
 ZJG  Var_35    H491  C49  C44  C09    106.42  30.0  3
 ZJG  Var_36    H492  C49  C44  C09   -106.81  30.0  3
 ZJG  Var_37    H441  C44  C49  C09     99.78  30.0  3
 ZJG  Var_38    H192  C19  C18  C11     68.30  30.0  1
 ZJG  Var_39    H191  C19  C18  C11    -46.96  30.0  1
 ZJG  Var_40    H501  C50  C19  C18    -28.37  30.0  1
 ZJG  Var_41    H502  C50  C19  C18   -143.79  30.0  1
 ZJG  Var_42    H482  C48  C50  C19    173.71  30.0  1
 ZJG  Var_43    H481  C48  C50  C19     58.33  30.0  1
 ZJG  Var_44    H421  C42  C41  C40    104.37  30.0  1
 ZJG  Var_45    H422  C42  C41  C40   -109.51  30.0  1
 ZJG  Var_46    H412  C41  C42  C40   -104.18  30.0  1
 ZJG  Var_47    H411  C41  C42  C40    109.73  30.0  1
 ZJG  Var_48    H081  N08  C09  C44    -96.76  30.0  1
 ZJG  Var_49    H471  C47  C46  C45      3.97  30.0  1
 ZJG  Var_50    H472  C47  C46  C45    120.90  30.0  1
 ZJG  Var_51    H491  C49  C44  C45     -6.97  30.0  3
 ZJG  Var_52    H492  C49  C44  C45    139.81  30.0  3
 ZJG  Var_53    H441  C44  C45  C46    -17.47  30.0  1
 ZJG  Var_54    H482  C48  C47  C46    -57.05  30.0  1
 ZJG  Var_55    H481  C48  C47  C46     58.23  30.0  1
 ZJG  Var_56    H501  C50  C48  C47     60.47  30.0  1
 ZJG  Var_57    H502  C50  C48  C47    175.02  30.0  1
 ZJG  Var_58    H461  C46  C47  C48     60.27  30.0  1
 ZJG  Var_59    H192  C19  C50  C48   -143.06  30.0  1
 ZJG  Var_60    H191  C19  C50  C48    -28.02  30.0  1
 ZJG  Var_61    H451  C45  C44  C49     14.02  30.0  1
 ZJG  Var_62    H081  N08  C09  C49    -30.51  30.0  1
 ZJG  Var_63    H471  C47  C48  C50     57.07  30.0  1
 ZJG  Var_64    H472  C47  C48  C50    -58.97  30.0  1
 ZJG  Var_65    H182  C18  C19  C50    -47.08  30.0  1
 ZJG  Var_66    H181  C18  C19  C50     69.95  30.0  1
 ZJG  Var_67    H532  C53  C52  C51    -91.22  30.0  1
 ZJG  Var_68    H531  C53  C52  C51    141.07  30.0  1
 ZJG  Var_69    H512  C51  C52  C53   -140.86  30.0  1
 ZJG  Var_70    H511  C51  C52  C53     91.38  30.0  1
 ZJG  Var_71    H441  C44  C09  N08      1.79  30.0  1
 ZJG  Var_72    H491  C49  C09  N08    145.87  30.0  3
 ZJG  Var_73    H492  C49  C09  N08      5.14  30.0  3
 ZJG  Var_74    C32   O31  C28  C27     -0.31  30.0  2
 ZJG  Var_75    C32   O31  C28  C29    179.54  30.0  2
 ZJG  Var_76    O38   S37  C40  C41    101.46  30.0  2
 ZJG  Var_77    O39   S37  C40  C41    -31.33  30.0  2
 ZJG  Var_78    N35   S37  C40  C41   -145.59  30.0  2
 ZJG  Var_79    O38   S37  C40  C42    168.35  30.0  2
 ZJG  Var_80    O39   S37  C40  C42     35.56  30.0  2
 ZJG  Var_81    N35   S37  C40  C42    -78.70  30.0  2
 ZJG  Var_82    O36   C34  C09  C44     33.25  30.0  1
 ZJG  Var_83    N35   C34  C09  C44   -147.11  30.0  1
 ZJG  Var_84    O36   C34  C09  C49    -33.65  30.0  1
 ZJG  Var_85    N35   C34  C09  C49    145.99  30.0  1
 ZJG  Var_86    O36   C34  C09  N08    179.77  30.0  1
 ZJG  Var_87    N35   C34  C09  N08     -0.59  30.0  1
 ZJG  Var_88    H332  C33  C26  C21   -179.41  30.0  2
 ZJG  Var_89    H333  C33  C26  C21    -59.20  30.0  2
 ZJG  Var_90    H331  C33  C26  C21     60.19  30.0  2
 ZJG  Var_91    H441  C44  C09  C34    148.84  30.0  1
 ZJG  Var_92    H491  C49  C09  C34     -0.53  30.0  3
 ZJG  Var_93    H492  C49  C09  C34   -141.26  30.0  3
 ZJG  Var_94    H081  N08  C09  C34    115.60  30.0  1
 ZJG  Var_95    H433  C43  C40  C41     37.74  30.0  3
 ZJG  Var_96    H431  C43  C40  C41    156.71  30.0  3
 ZJG  Var_97    H432  C43  C40  C41    -81.23  30.0  3
 ZJG  Var_98    H433  C43  C40  C42    -33.04  30.0  3
 ZJG  Var_99    H431  C43  C40  C42     85.94  30.0  3
 ZJG  Var_100   H432  C43  C40  C42   -152.01  30.0  3
 ZJG  Var_101   H412  C41  C40  C43     -0.29  30.0  1
 ZJG  Var_102   H411  C41  C40  C43    142.07  30.0  1
 ZJG  Var_103   H421  C42  C40  C43     -0.76  30.0  1
 ZJG  Var_104   H422  C42  C40  C43   -143.17  30.0  1
 ZJG  Var_105   H332  C33  C26  N25      0.38  30.0  2
 ZJG  Var_106   H333  C33  C26  N25    120.60  30.0  2
 ZJG  Var_107   H331  C33  C26  N25   -120.01  30.0  2
 ZJG  Var_108   H412  C41  C40  S37   -142.66  30.0  1
 ZJG  Var_109   H411  C41  C40  S37     -0.30  30.0  1
 ZJG  Var_110   H421  C42  C40  S37    144.71  30.0  1
 ZJG  Var_111   H422  C42  C40  S37      2.29  30.0  1
 ZJG  Var_112   H461  C46  C45  H451     0.10   0.0  0
 ZJG  Var_113   N13   C14  O15  C17   -178.02  30.0  2
 ZJG  Var_114   O16   C14  O15  C17      2.28  30.0  2
 ZJG  Var_115   O15   C14  N13  C11    172.72  30.0  2
 ZJG  Var_116   O16   C14  N13  C11     -7.58  30.0  2
 ZJG  Var_117   C40   S37  N35  C34   -167.34  30.0  1
 ZJG  Var_118   O38   S37  C40  C43    -43.57  30.0  2
 ZJG  Var_119   O39   S37  C40  C43   -176.36  30.0  2
 ZJG  Var_120   N35   S37  C40  C43     69.38  30.0  2
 ZJG  Var_121   H321  C32  O31  C28    179.85  30.0  3
 ZJG  Var_122   H323  C32  O31  C28    -61.28  30.0  3
 ZJG  Var_123   H322  C32  O31  C28     60.96  30.0  3
 ZJG  Var_124   H351  N35  S37  C40     28.28  30.0  3
 ZJG  Var_125   H433  C43  C40  S37   -179.37  30.0  3
 ZJG  Var_126   H431  C43  C40  S37    -60.40  30.0  3
 ZJG  Var_127   H432  C43  C40  S37     61.66  30.0  3
 ZJG  Var_128   O38   S37  N35  C34    -53.11  30.0  1
 ZJG  Var_129   O39   S37  N35  C34     77.14  30.0  1
 ZJG  Var_130   H131  N13  C14  O15      8.23  30.0  1
 ZJG  Var_131   H131  N13  C14  O16   -172.07  30.0  1
 ZJG  Var_132   H351  N35  S37  O38    142.52  30.0  3
 ZJG  Var_133   H351  N35  S37  O39    -87.24  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
 ZJG  chir_01  C17  O15  C53  C51  positiv
 ZJG  chir_02  C01  C06  N05  C02  negativ
 ZJG  chir_03  C03  O20  C02  C04  positiv
 ZJG  chir_05  C11  C18  C10  N13  negativ
 ZJG  chir_06  C09  C34  C49  N08  both
 ZJG  chir_07  C40  C42  C43  C41  both
 ZJG  chir_08  C44  C45  C49  C09  both

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
 ZJG  plan-1  N13   0.020
 ZJG  plan-1  O15   0.020
 ZJG  plan-1  O16   0.020
 ZJG  plan-1  C14   0.020
 ZJG  plan-2  C10   0.020
 ZJG  plan-2  C01   0.020
 ZJG  plan-2  C04   0.020
 ZJG  plan-2  C11   0.020
 ZJG  plan-2  N05   0.020
 ZJG  plan-2  O12   0.020
 ZJG  plan-3  C01   0.020
 ZJG  plan-3  C06   0.020
 ZJG  plan-3  C09   0.020
 ZJG  plan-3  N08   0.020
 ZJG  plan-3  O07   0.020
 ZJG  plan-3  H081  0.020
 ZJG  plan-4  C09   0.020
 ZJG  plan-4  C34   0.020
 ZJG  plan-4  N35   0.020
 ZJG  plan-4  O36   0.020
 ZJG  plan-4  S37   0.020
 ZJG  plan-4  H351  0.020
 ZJG  plan-5  C21   0.020
 ZJG  plan-5  C24   0.020
 ZJG  plan-5  C26   0.020
 ZJG  plan-5  C28   0.020
 ZJG  plan-5  C23   0.020
 ZJG  plan-5  C27   0.020
 ZJG  plan-5  C29   0.020
 ZJG  plan-5  C30   0.020
 ZJG  plan-5  C33   0.020
 ZJG  plan-5  N22   0.020
 ZJG  plan-5  N25   0.020
 ZJG  plan-5  O20   0.020
 ZJG  plan-5  O31   0.020
 ZJG  plan-5  H271  0.020
 ZJG  plan-5  H291  0.020
 ZJG  plan-5  H301  0.020
 ZJG  plan-6  C44   0.020
 ZJG  plan-6  C45   0.020
 ZJG  plan-6  C46   0.020
 ZJG  plan-6  C47   0.020
 ZJG  plan-6  H451  0.020
 ZJG  plan-6  H461  0.020

