# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version 1.18.1-3865-
#   - file written: Fri Jun 12 10:44:41 2020
#   Inital geometry file: a 385 line input string
#   Ligand name: (2~{S})-6-acetamido-2-[2-[2-[2-[[(4~{R})-5-oxidanyl-5-oxidanylidene-4-[[(4~{S})-5-oxidanyl-5-oxidanylidene-4-[2-[2-[2-[4-[16-(2~{H}-1,2,3,4-tetrazol-5-yl)hexadecanoylsulfamoyl]butanoylamino]ethoxy]ethoxy]ethanoylamino]pentanoyl]amino]pentanoyl]amino]ethoxy]ethoxy]ethanoylamino]hexanoic acid
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CC(=O)NCCCC[C@H](NC(=O)COCCOCCNC(=O)CC[C@@H](NC(=O)CC[C@H](NC(=O)COCCOCCNC(=O)CCC[S](=O)(=O)NC(=O)CCCCCCCCCCCCCCCc1n[nH]nn1)C(O)=O)C(O)=O)C(O)=O
#
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
 JG5  JG5  '(2~{S})-6-acetamido-2-[2-[2-[2-[[(4~{R})-5-oxidanyl-5-oxidanylidene-4-[[(4~{S})-5-oxidanyl-5-oxidanylidene-4-[2-[2-[2-[4-[16-(2~{H}-1,2,3,4-tetrazol-5-yl)hexadecanoylsulfamoyl]butanoylamino]ethoxy]ethoxy]ethanoylamino]pentanoyl]amino]pentanoyl]amino]ethoxy]ethoxy]ethanoylamino]hexanoic acid'  ligand  168  82  .  2021-08-12  2023-02-15
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as OK (reasonable std)
;

data_comp_JG5
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
 JG5  N12  N  NR15   0  -0.225  -20.0569   12.5772  -0.5463
 JG5  C15  C  CH2    0  -0.413  -13.6037   -0.1626   1.0726
 JG5  C17  C  CH2    0  -0.414  -12.4892   -2.4473   1.1554
 JG5  C20  C  CH2    0  -0.588  -11.1021   -5.9568   2.0760
 JG5  C21  C  C      0   0.603  -10.2970   -7.0134   1.3668
 JG5  C28  C  CH2    0  -0.439   -6.6613   -9.9424   0.4896
 JG5  C01  C  CH2    0  -0.412  -14.7163    2.1244   0.9886
 JG5  C02  C  CH2    0  -0.412  -15.5564    3.1587   1.7270
 JG5  C03  C  CH2    0  -0.413  -15.8284    4.4120   0.9048
 JG5  C04  C  CH2    0  -0.413  -16.6694    5.4450   1.6439
 JG5  C05  C  CH2    0  -0.414  -16.9432    6.6978   0.8214
 JG5  C06  C  CH2    0  -0.419  -17.7865    7.7268   1.5631
 JG5  C07  C  CH2    0  -0.424  -18.0644    8.9748   0.7363
 JG5  C08  C  CH2    0  -0.502  -18.9180    9.9912   1.4980
 JG5  C09  C  CR5    0   0.375  -19.1952   11.2085   0.6953
 JG5  C14  C  CH2    0  -0.412  -14.4436    0.8716   1.8114
 JG5  C16  C  CH2    0  -0.413  -13.3285   -1.4143   1.8962
 JG5  C18  C  CH2    0  -0.417  -12.2103   -3.6967   1.9807
 JG5  C19  C  CH2    0  -0.417  -11.3735   -4.7242   1.2291
 JG5  C27  C  CH2    0  -0.620   -7.4588   -8.8134   1.1306
 JG5  C29  C  CH2    0  -0.577   -5.2572   -9.4552   0.1526
 JG5  C30  C  C      0   0.561   -4.4855  -10.4620  -0.6759
 JG5  C33  C  CH2    0  -0.339   -2.2538  -11.3772  -1.1284
 JG5  C34  C  CH2    0  -0.140   -1.5828  -10.5715  -2.2233
 JG5  C36  C  CH2    0  -0.169   -0.3573   -8.5954  -2.5476
 JG5  C37  C  CH2    0  -0.174    0.4591   -7.5553  -1.8243
 JG5  C39  C  CH2    0  -0.257    2.4331   -7.2485  -0.6248
 JG5  C40  C  C      0   0.497    3.7295   -7.9378  -0.2299
 JG5  C43  C  CH1    0  -0.201    5.8503   -7.5765   0.9265
 JG5  C44  C  CH2    0  -0.449    6.8942   -6.4636   0.9689
 JG5  C45  C  CH2    0  -0.580    7.3077   -5.9831  -0.4159
 JG5  C46  C  C      0   0.566    8.4085   -4.9441  -0.3721
 JG5  C49  C  CH1    0  -0.202    9.3325   -3.0033  -1.5469
 JG5  C50  C  CH2    0  -0.457    8.7378   -1.7495  -2.1853
 JG5  C51  C  CH2    0  -0.563    7.8497   -0.9654  -1.2249
 JG5  C52  C  C      0   0.553    7.0877    0.1447  -1.9137
 JG5  C55  C  CH2    0  -0.294    6.4674    2.5146  -1.8304
 JG5  C56  C  CH2    0  -0.176    6.3695    3.5859  -0.7695
 JG5  C58  C  CH2    0  -0.169    7.6865    4.9365   0.6312
 JG5  C59  C  CH2    0  -0.173    9.0671    5.5277   0.7556
 JG5  C61  C  CH2    0  -0.256   10.6057    6.8804  -0.3633
 JG5  C62  C  C      0   0.500   10.7942    7.6968  -1.6313
 JG5  C65  C  CH1    0  -0.199   12.3538    9.1869  -2.7703
 JG5  C66  C  CH2    0  -0.451   13.2090   10.3891  -2.3785
 JG5  C67  C  CH2    0  -0.412   12.4596   11.4450  -1.5751
 JG5  C68  C  CH2    0  -0.473   13.3145   12.6757  -1.3028
 JG5  C69  C  CH2    0  -0.234   12.5646   13.7191  -0.4910
 JG5  C71  C  C      0   0.520   12.9396   16.0108   0.2998
 JG5  C73  C  CH3    0  -0.777   13.9622   17.1027   0.4969
 JG5  C78  C  C      0   0.415   13.1413    8.2121  -3.6873
 JG5  C81  C  C      0   0.414   10.4417   -3.6233  -2.4418
 JG5  C84  C  C      0   0.415    5.5699   -8.1389   2.3470
 JG5  N10  N  N      0  -0.335  -18.3289   12.2269   0.5367
 JG5  N11  N  N      0  -0.069  -18.8989   13.0792  -0.2518
 JG5  N13  N  N      0  -0.267  -20.3017   11.4193   0.0084
 JG5  N23  N  NC1    0  -0.811   -9.8441   -8.0155   2.1983
 JG5  N32  N  NH1    0  -0.625   -3.1886  -10.5929  -0.3543
 JG5  N42  N  NH1    0  -0.621    4.6535   -7.1044   0.2685
 JG5  N48  N  NH1    0  -0.623    8.2728   -3.9362  -1.2476
 JG5  N54  N  NH1    0  -0.636    7.1522    1.3467  -1.3213
 JG5  N64  N  NH1    0  -0.621   11.8363    8.5385  -1.5873
 JG5  N70  N  NH1    0  -0.632   13.3995   14.8763  -0.2457
 JG5  O22  O  O      0  -0.438  -10.0521   -7.0153   0.1822
 JG5  O25  O  OS     0  -0.644   -9.7703   -9.9602   0.5408
 JG5  O26  O  OS     0  -0.659   -8.8906  -10.2009   2.8721
 JG5  O31  O  O      0  -0.501   -5.0157  -11.0875  -1.5844
 JG5  O35  O  O2     0  -0.488   -0.8262   -9.5479  -1.6275
 JG5  O38  O  O2     0  -0.477    1.6497   -8.1386  -1.3552
 JG5  O41  O  O      0  -0.496    3.9004   -9.1362  -0.3822
 JG5  O47  O  O      0  -0.515    9.3422   -5.0212   0.4179
 JG5  O53  O  O      0  -0.511    6.4324   -0.0531  -2.9304
 JG5  O57  O  O2     0  -0.490    7.6658    4.0091  -0.4261
 JG5  O60  O  O2     0  -0.477    9.3315    6.3172  -0.3776
 JG5  O63  O  O      0  -0.497   10.0426    7.5893  -2.5864
 JG5  O72  O  O      0  -0.515   11.7648   16.1606   0.6161
 JG5  O79  O  OC    -1  -0.617   13.5346    8.7057  -4.7634
 JG5  O80  O  O      0  -0.593   13.3161    7.0511  -3.2825
 JG5  O85  O  OC    -1  -0.615    6.5585   -8.6442   2.9147
 JG5  O86  O  O      0  -0.594    4.4137   -8.0416   2.7897
 JG5  S24  S  S      0   1.379   -9.0559   -9.3989   1.6714
 JG5  H1   H  HNR5   0   0.455  -20.7122   13.0482  -1.1562
 JG5  H3   H  HCH2   0   0.207  -14.1110   -0.4432   0.1429
 JG5  H2   H  HCH2   0   0.207  -12.6522    0.2903   0.7718
 JG5  H4   H  HCH2   0   0.209  -12.9990   -2.7303   0.2279
 JG5  H5   H  HCH2   0   0.209  -11.5393   -1.9935   0.8516
 JG5  H7   H  HCH2   0   0.287  -12.0446   -6.4196   2.3898
 JG5  H6   H  HCH2   0   0.276  -10.5885   -5.6821   3.0022
 JG5  H8   H  HCH2   0   0.261   -6.5989  -10.7971   1.1659
 JG5  H9   H  HCH2   0   0.264   -7.1638  -10.2739  -0.4182
 JG5  H11  H  HCH2   0   0.206  -15.2224    1.8451   0.0577
 JG5  H10  H  HCH2   0   0.206  -13.7639    2.5768   0.6895
 JG5  H12  H  HCH2   0   0.206  -16.5090    2.7064   2.0253
 JG5  H13  H  HCH2   0   0.206  -15.0506    3.4374   2.6582
 JG5  H14  H  HCH2   0   0.207  -14.8760    4.8649   0.6069
 JG5  H15  H  HCH2   0   0.207  -16.3339    4.1333  -0.0265
 JG5  H16  H  HCH2   0   0.207  -17.6214    4.9917   1.9423
 JG5  H17  H  HCH2   0   0.208  -16.1636    5.7243   2.5749
 JG5  H19  H  HCH2   0   0.210  -15.9920    7.1532   0.5242
 JG5  H18  H  HCH2   0   0.209  -17.4488    6.4186  -0.1095
 JG5  H20  H  HCH2   0   0.214  -18.7367    7.2711   1.8627
 JG5  H21  H  HCH2   0   0.215  -17.2799    8.0105   2.4919
 JG5  H23  H  HCH2   0   0.228  -17.1194    9.4405   0.4414
 JG5  H22  H  HCH2   0   0.228  -18.5752    8.6970  -0.1906
 JG5  H25  H  HCH2   0   0.258  -19.8655    9.5331   1.7872
 JG5  H24  H  HCH2   0   0.258  -18.4065   10.2808   2.4184
 JG5  H26  H  HCH2   0   0.206  -15.3958    0.4192   2.1107
 JG5  H27  H  HCH2   0   0.206  -13.9371    1.1510   2.7421
 JG5  H28  H  HCH2   0   0.207  -12.8202   -1.1339   2.8254
 JG5  H29  H  HCH2   0   0.207  -14.2796   -1.8676   2.1975
 JG5  H30  H  HCH2   0   0.214  -11.6978   -3.4147   2.9067
 JG5  H31  H  HCH2   0   0.214  -13.1593   -4.1513   2.2858
 JG5  H32  H  HCH2   0   0.228  -10.4271   -4.2697   0.9237
 JG5  H33  H  HCH2   0   0.229  -11.8909   -5.0108   0.3107
 JG5  H35  H  HCH2   0   0.308   -6.9695   -8.4080   2.0176
 JG5  H34  H  HCH2   0   0.308   -7.6283   -8.0034   0.4206
 JG5  H36  H  HCH2   0   0.278   -5.3186   -8.5378  -0.4424
 JG5  H37  H  HCH2   0   0.264   -4.7164   -9.1953   1.0647
 JG5  H39  H  HCH2   0   0.255   -2.7760  -12.2211  -1.5765
 JG5  H38  H  HCH2   0   0.258   -1.5040  -11.7877  -0.4505
 JG5  H40  H  HCH2   0   0.212   -0.9495  -11.2346  -2.8288
 JG5  H41  H  HCH2   0   0.204   -2.3478  -10.1555  -2.8933
 JG5  H42  H  HCH2   0   0.210   -1.1940   -8.0896  -3.0488
 JG5  H43  H  HCH2   0   0.207    0.2503   -9.0644  -3.3349
 JG5  H44  H  HCH2   0   0.212    0.6700   -6.7341  -2.5230
 JG5  H45  H  HCH2   0   0.209   -0.1267   -7.1290  -0.9975
 JG5  H46  H  HCH2   0   0.237    1.9222   -6.9145   0.2916
 JG5  H47  H  HCH2   0   0.231    2.6625   -6.3386  -1.1983
 JG5  H48  H  HCH1   0   0.240    6.2567   -8.3949   0.3244
 JG5  H49  H  HCH2   0   0.230    6.5115   -5.6204   1.5555
 JG5  H50  H  HCH2   0   0.246    7.7661   -6.8402   1.5007
 JG5  H52  H  HCH2   0   0.261    7.6869   -6.8323  -0.9959
 JG5  H51  H  HCH2   0   0.247    6.4464   -5.6018  -0.9682
 JG5  H53  H  HCH1   0   0.239    9.8039   -2.7158  -0.6022
 JG5  H55  H  HCH2   0   0.248    9.5581   -1.1166  -2.5247
 JG5  H54  H  HCH2   0   0.232    8.1689   -2.0298  -3.0768
 JG5  H57  H  HCH2   0   0.265    7.1059   -1.6308  -0.7760
 JG5  H56  H  HCH2   0   0.248    8.4518   -0.5769  -0.4002
 JG5  H59  H  HCH2   0   0.248    5.4568    2.2397  -2.1338
 JG5  H58  H  HCH2   0   0.240    6.9722    2.9112  -2.7172
 JG5  H61  H  HCH2   0   0.224    5.7748    4.4211  -1.1620
 JG5  H60  H  HCH2   0   0.210    5.8350    3.1935   0.1070
 JG5  H63  H  HCH2   0   0.213    7.4232    4.4570   1.5835
 JG5  H62  H  HCH2   0   0.209    6.9559    5.7400   0.4641
 JG5  H64  H  HCH2   0   0.211    9.1033    6.1271   1.6757
 JG5  H65  H  HCH2   0   0.210    9.8143    4.7287   0.8646
 JG5  H67  H  HCH2   0   0.237   11.3913    6.1094  -0.3307
 JG5  H66  H  HCH2   0   0.229   10.7619    7.5193   0.5183
 JG5  H68  H  HCH1   0   0.237   11.4986    9.5588  -3.3428
 JG5  H70  H  HCH2   0   0.219   14.0873   10.0530  -1.8141
 JG5  H69  H  HCH2   0   0.235   13.5909   10.8346  -3.2984
 JG5  H72  H  HCH2   0   0.217   11.5570   11.7403  -2.1208
 JG5  H71  H  HCH2   0   0.220   12.1170   11.0247  -0.6250
 JG5  H73  H  HCH2   0   0.228   14.2229   12.3791  -0.7674
 JG5  H74  H  HCH2   0   0.230   13.6391   13.1150  -2.2512
 JG5  H76  H  HCH2   0   0.232   11.6641   14.0267  -1.0279
 JG5  H75  H  HCH2   0   0.228   12.2332   13.2819   0.4566
 JG5  H77  H  HCH3   0   0.264   14.0186   17.3598   1.5546
 JG5  H78  H  HCH3   0   0.247   14.9597   16.8343   0.1542
 JG5  H79  H  HCH3   0   0.264   13.6427   17.9980  -0.0363
 JG5  H83  H  HNC1   0   0.445  -10.0142   -7.9663   3.1960
 JG5  H84  H  HNH1   0   0.402   -2.8125  -10.0117   0.3765
 JG5  H85  H  HNH1   0   0.389    4.3625   -6.1603   0.4757
 JG5  H86  H  HNH1   0   0.385    7.5441   -4.0285  -1.9382
 JG5  H87  H  HNH1   0   0.397    7.7872    1.4722  -0.5495
 JG5  H88  H  HNH1   0   0.387   12.4628    8.4610  -0.7999
 JG5  H89  H  HNH1   0   0.399   14.3831   14.7988  -0.4458
 JG5  O82  O  OC    -1  -0.615   11.4121   -2.8735  -2.6688
 JG5  O83  O  O      0  -0.593   10.2775   -4.7865  -2.8436

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
 JG5  C73  C71  single    1.509  0.020  1.509
 JG5  N70  C71  single    1.340  0.020  1.340
 JG5  N70  C69  single    1.448  0.020  1.448
 JG5  C71  O72  double    1.226  0.020  1.226
 JG5  C68  C69  single    1.520  0.020  1.520
 JG5  C68  C67  single    1.523  0.020  1.523
 JG5  C67  C66  single    1.524  0.020  1.524
 JG5  C66  C65  single    1.526  0.020  1.526
 JG5  O80  C78  deloc     1.242  0.020  1.242
 JG5  C78  O79  deloc     1.248  0.020  1.248
 JG5  C78  C65  single    1.553  0.020  1.553
 JG5  C65  N64  single    1.445  0.020  1.445
 JG5  N64  C62  single    1.340  0.020  1.340
 JG5  C62  O63  double    1.220  0.020  1.220
 JG5  C62  C61  single    1.520  0.020  1.520
 JG5  O41  C40  double    1.220  0.020  1.220
 JG5  C61  O60  single    1.393  0.020  1.393
 JG5  C40  C39  single    1.520  0.020  1.520
 JG5  C40  N42  single    1.340  0.020  1.340
 JG5  C39  O38  single    1.393  0.020  1.393
 JG5  O60  C59  single    1.406  0.020  1.406
 JG5  C37  O38  single    1.406  0.020  1.406
 JG5  C37  C36  single    1.507  0.020  1.507
 JG5  C44  C45  single    1.523  0.020  1.523
 JG5  C44  C43  single    1.526  0.020  1.526
 JG5  C59  C58  single    1.507  0.020  1.507
 JG5  C45  C46  single    1.514  0.020  1.514
 JG5  C43  N42  single    1.445  0.020  1.445
 JG5  C43  C84  single    1.553  0.020  1.553
 JG5  O47  C46  double    1.225  0.020  1.225
 JG5  C56  O57  single    1.406  0.020  1.406
 JG5  C56  C55  single    1.511  0.020  1.511
 JG5  C46  N48  single    1.342  0.020  1.342
 JG5  C36  O35  single    1.405  0.020  1.405
 JG5  C58  O57  single    1.407  0.020  1.407
 JG5  O35  C34  single    1.405  0.020  1.405
 JG5  C84  O86  deloc     1.242  0.020  1.242
 JG5  C84  O85  deloc     1.247  0.020  1.247
 JG5  N54  C55  single    1.446  0.020  1.446
 JG5  N54  C52  single    1.342  0.020  1.342
 JG5  C34  C33  single    1.516  0.020  1.516
 JG5  N48  C49  single    1.443  0.020  1.443
 JG5  C51  C52  single    1.512  0.020  1.512
 JG5  C51  C50  single    1.525  0.020  1.525
 JG5  C33  N32  single    1.445  0.020  1.445
 JG5  C52  O53  double    1.226  0.020  1.226
 JG5  N32  C30  single    1.343  0.020  1.343
 JG5  C49  C50  single    1.528  0.020  1.528
 JG5  C49  C81  single    1.554  0.020  1.554
 JG5  C81  O83  deloc     1.242  0.020  1.242
 JG5  C81  O82  deloc     1.247  0.020  1.247
 JG5  C30  C29  single    1.515  0.020  1.515
 JG5  C30  O31  double    1.224  0.020  1.224
 JG5  C29  C28  single    1.524  0.020  1.524
 JG5  C27  C28  single    1.524  0.020  1.524
 JG5  C27  S24  single    1.785  0.020  1.785
 JG5  O26  S24  double    1.453  0.020  1.453
 JG5  S24  O25  double    1.450  0.020  1.450
 JG5  S24  N23  single    1.677  0.020  1.677
 JG5  O22  C21  double    1.210  0.020  1.210
 JG5  N23  C21  single    1.379  0.020  1.379
 JG5  C21  C20  single    1.506  0.020  1.506
 JG5  C19  C20  single    1.520  0.020  1.520
 JG5  C19  C18  single    1.523  0.020  1.523
 JG5  C14  C01  single    1.523  0.020  1.523
 JG5  C14  C15  single    1.523  0.020  1.523
 JG5  C01  C02  single    1.523  0.020  1.523
 JG5  C15  C16  single    1.523  0.020  1.523
 JG5  C02  C03  single    1.523  0.020  1.523
 JG5  C18  C17  single    1.523  0.020  1.523
 JG5  C16  C17  single    1.523  0.020  1.523
 JG5  C03  C04  single    1.523  0.020  1.523
 JG5  C04  C05  single    1.523  0.020  1.523
 JG5  C05  C06  single    1.523  0.020  1.523
 JG5  C06  C07  single    1.523  0.020  1.523
 JG5  C07  C08  single    1.530  0.020  1.530
 JG5  C08  C09  single    1.484  0.020  1.484
 JG5  N10  C09  aromatic  1.346  0.020  1.346
 JG5  N10  N11  aromatic  1.293  0.020  1.293
 JG5  C09  N13  aromatic  1.319  0.020  1.319
 JG5  N11  N12  aromatic  1.296  0.020  1.296
 JG5  N13  N12  aromatic  1.307  0.020  1.307
 JG5  N12  H1   single    0.860  0.020  1.020
 JG5  C15  H3   single    0.970  0.020  1.090
 JG5  C15  H2   single    0.970  0.020  1.090
 JG5  C17  H4   single    0.970  0.020  1.090
 JG5  C17  H5   single    0.970  0.020  1.090
 JG5  C20  H7   single    0.970  0.020  1.090
 JG5  C20  H6   single    0.970  0.020  1.090
 JG5  C28  H8   single    0.970  0.020  1.090
 JG5  C28  H9   single    0.970  0.020  1.090
 JG5  C01  H11  single    0.970  0.020  1.090
 JG5  C01  H10  single    0.970  0.020  1.090
 JG5  C02  H12  single    0.970  0.020  1.090
 JG5  C02  H13  single    0.970  0.020  1.090
 JG5  C03  H14  single    0.970  0.020  1.090
 JG5  C03  H15  single    0.970  0.020  1.090
 JG5  C04  H16  single    0.970  0.020  1.090
 JG5  C04  H17  single    0.970  0.020  1.090
 JG5  C05  H19  single    0.970  0.020  1.090
 JG5  C05  H18  single    0.970  0.020  1.090
 JG5  C06  H20  single    0.970  0.020  1.090
 JG5  C06  H21  single    0.970  0.020  1.090
 JG5  C07  H23  single    0.970  0.020  1.090
 JG5  C07  H22  single    0.970  0.020  1.090
 JG5  C08  H25  single    0.970  0.020  1.090
 JG5  C08  H24  single    0.970  0.020  1.090
 JG5  C14  H26  single    0.970  0.020  1.090
 JG5  C14  H27  single    0.970  0.020  1.090
 JG5  C16  H28  single    0.970  0.020  1.090
 JG5  C16  H29  single    0.970  0.020  1.090
 JG5  C18  H30  single    0.970  0.020  1.090
 JG5  C18  H31  single    0.970  0.020  1.090
 JG5  C19  H32  single    0.970  0.020  1.090
 JG5  C19  H33  single    0.970  0.020  1.090
 JG5  C27  H35  single    0.970  0.020  1.090
 JG5  C27  H34  single    0.970  0.020  1.090
 JG5  C29  H36  single    0.970  0.020  1.090
 JG5  C29  H37  single    0.970  0.020  1.090
 JG5  C33  H39  single    0.970  0.020  1.090
 JG5  C33  H38  single    0.970  0.020  1.090
 JG5  C34  H40  single    0.970  0.020  1.090
 JG5  C34  H41  single    0.970  0.020  1.090
 JG5  C36  H42  single    0.970  0.020  1.090
 JG5  C36  H43  single    0.970  0.020  1.090
 JG5  C37  H44  single    0.970  0.020  1.090
 JG5  C37  H45  single    0.970  0.020  1.090
 JG5  C39  H46  single    0.970  0.020  1.090
 JG5  C39  H47  single    0.970  0.020  1.090
 JG5  C43  H48  single    0.970  0.020  1.090
 JG5  C44  H49  single    0.970  0.020  1.090
 JG5  C44  H50  single    0.970  0.020  1.090
 JG5  C45  H52  single    0.970  0.020  1.090
 JG5  C45  H51  single    0.970  0.020  1.090
 JG5  C49  H53  single    0.970  0.020  1.090
 JG5  C50  H55  single    0.970  0.020  1.090
 JG5  C50  H54  single    0.970  0.020  1.090
 JG5  C51  H57  single    0.970  0.020  1.090
 JG5  C51  H56  single    0.970  0.020  1.090
 JG5  C55  H59  single    0.970  0.020  1.090
 JG5  C55  H58  single    0.970  0.020  1.090
 JG5  C56  H61  single    0.970  0.020  1.090
 JG5  C56  H60  single    0.970  0.020  1.090
 JG5  C58  H63  single    0.970  0.020  1.090
 JG5  C58  H62  single    0.970  0.020  1.090
 JG5  C59  H64  single    0.970  0.020  1.090
 JG5  C59  H65  single    0.970  0.020  1.090
 JG5  C61  H67  single    0.970  0.020  1.090
 JG5  C61  H66  single    0.970  0.020  1.090
 JG5  C65  H68  single    0.970  0.020  1.090
 JG5  C66  H70  single    0.970  0.020  1.090
 JG5  C66  H69  single    0.970  0.020  1.090
 JG5  C67  H72  single    0.970  0.020  1.090
 JG5  C67  H71  single    0.970  0.020  1.090
 JG5  C68  H73  single    0.970  0.020  1.090
 JG5  C68  H74  single    0.970  0.020  1.090
 JG5  C69  H76  single    0.970  0.020  1.090
 JG5  C69  H75  single    0.970  0.020  1.090
 JG5  C73  H77  single    0.970  0.020  1.090
 JG5  C73  H78  single    0.970  0.020  1.090
 JG5  C73  H79  single    0.970  0.020  1.090
 JG5  N23  H83  single    0.860  0.020  1.020
 JG5  N32  H84  single    0.860  0.020  1.020
 JG5  N42  H85  single    0.890  0.020  1.040
 JG5  N48  H86  single    0.890  0.020  1.040
 JG5  N54  H87  single    0.860  0.020  1.020
 JG5  N64  H88  single    0.890  0.020  1.040
 JG5  N70  H89  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
 JG5  H1   N12  N13  123.16  3.000
 JG5  H1   N12  N11  122.38  3.000
 JG5  N13  N12  N11  114.46  3.000
 JG5  H2   C15  H3   105.96  3.000
 JG5  H2   C15  C16  109.34  3.000
 JG5  H3   C15  C16  109.38  3.000
 JG5  H2   C15  C14  109.34  3.000
 JG5  H3   C15  C14  109.28  3.000
 JG5  C16  C15  C14  113.28  3.000
 JG5  H5   C17  H4   106.00  3.000
 JG5  H5   C17  C18  109.34  3.000
 JG5  H4   C17  C18  109.39  3.000
 JG5  H5   C17  C16  109.37  3.000
 JG5  H4   C17  C16  109.30  3.000
 JG5  C18  C17  C16  113.18  3.000
 JG5  H6   C20  H7   105.51  3.000
 JG5  H6   C20  C19  110.61  3.000
 JG5  H7   C20  C19  110.39  3.000
 JG5  H6   C20  C21  108.90  3.000
 JG5  H7   C20  C21  107.36  3.000
 JG5  C19  C20  C21  113.70  3.000
 JG5  O22  C21  N23  121.53  3.000
 JG5  N23  C21  C20  113.68  3.000
 JG5  O22  C21  C20  124.79  3.000
 JG5  H9   C28  H8   107.72  3.000
 JG5  H9   C28  C29  109.76  3.000
 JG5  H8   C28  C29  109.55  3.000
 JG5  H9   C28  C27  109.55  3.000
 JG5  H8   C28  C27  110.45  3.000
 JG5  C29  C28  C27  109.78  3.000
 JG5  H10  C01  H11  105.95  3.000
 JG5  H10  C01  C14  109.35  3.000
 JG5  H11  C01  C14  109.38  3.000
 JG5  H10  C01  C02  109.34  3.000
 JG5  H11  C01  C02  109.28  3.000
 JG5  C14  C01  C02  113.28  3.000
 JG5  H13  C02  H12  105.95  3.000
 JG5  H13  C02  C03  109.38  3.000
 JG5  H12  C02  C03  109.34  3.000
 JG5  H13  C02  C01  109.27  3.000
 JG5  H12  C02  C01  109.34  3.000
 JG5  C03  C02  C01  113.29  3.000
 JG5  H15  C03  H14  105.97  3.000
 JG5  H15  C03  C04  109.28  3.000
 JG5  H14  C03  C04  109.36  3.000
 JG5  H15  C03  C02  109.38  3.000
 JG5  H14  C03  C02  109.36  3.000
 JG5  C04  C03  C02  113.24  3.000
 JG5  H17  C04  H16  105.97  3.000
 JG5  H17  C04  C05  109.39  3.000
 JG5  H16  C04  C05  109.33  3.000
 JG5  H17  C04  C03  109.29  3.000
 JG5  H16  C04  C03  109.34  3.000
 JG5  C05  C04  C03  113.26  3.000
 JG5  H18  C05  H19  106.02  3.000
 JG5  H18  C05  C06  109.29  3.000
 JG5  H19  C05  C06  109.39  3.000
 JG5  H18  C05  C04  109.40  3.000
 JG5  H19  C05  C04  109.41  3.000
 JG5  C06  C05  C04  113.09  3.000
 JG5  H21  C06  H20  106.08  3.000
 JG5  H21  C06  C07  109.43  3.000
 JG5  H20  C06  C07  109.34  3.000
 JG5  H21  C06  C05  109.38  3.000
 JG5  H20  C06  C05  109.41  3.000
 JG5  C07  C06  C05  112.98  3.000
 JG5  H22  C07  H23  106.44  3.000
 JG5  H22  C07  C08  109.26  3.000
 JG5  H23  C07  C08  109.46  3.000
 JG5  H22  C07  C06  109.70  3.000
 JG5  H23  C07  C06  109.73  3.000
 JG5  C08  C07  C06  112.08  3.000
 JG5  H24  C08  H25  107.13  3.000
 JG5  H24  C08  C09  109.01  3.000
 JG5  H25  C08  C09  108.99  3.000
 JG5  H24  C08  C07  109.54  3.000
 JG5  H25  C08  C07  109.72  3.000
 JG5  C09  C08  C07  112.31  3.000
 JG5  N13  C09  N10  110.94  3.000
 JG5  N13  C09  C08  124.70  3.000
 JG5  N10  C09  C08  124.32  3.000
 JG5  H27  C14  H26  105.96  3.000
 JG5  H27  C14  C01  109.38  3.000
 JG5  H26  C14  C01  109.36  3.000
 JG5  H27  C14  C15  109.28  3.000
 JG5  H26  C14  C15  109.35  3.000
 JG5  C01  C14  C15  113.27  3.000
 JG5  H29  C16  H28  105.98  3.000
 JG5  H29  C16  C17  109.36  3.000
 JG5  H28  C16  C17  109.29  3.000
 JG5  H29  C16  C15  109.37  3.000
 JG5  H28  C16  C15  109.39  3.000
 JG5  C17  C16  C15  113.19  3.000
 JG5  H31  C18  H30  106.06  3.000
 JG5  H31  C18  C19  109.47  3.000
 JG5  H30  C18  C19  109.50  3.000
 JG5  H31  C18  C17  109.43  3.000
 JG5  H30  C18  C17  109.42  3.000
 JG5  C19  C18  C17  112.74  3.000
 JG5  H33  C19  H32  106.51  3.000
 JG5  H33  C19  C18  109.36  3.000
 JG5  H32  C19  C18  109.44  3.000
 JG5  H33  C19  C20  109.90  3.000
 JG5  H32  C19  C20  109.77  3.000
 JG5  C18  C19  C20  111.72  3.000
 JG5  H34  C27  H35  108.85  3.000
 JG5  H34  C27  S24  107.57  3.000
 JG5  H35  C27  S24  106.07  3.000
 JG5  H34  C27  C28  110.97  3.000
 JG5  H35  C27  C28  112.49  3.000
 JG5  S24  C27  C28  110.66  3.000
 JG5  H37  C29  H36  106.40  3.000
 JG5  H37  C29  C30  111.27  3.000
 JG5  H36  C29  C30  106.74  3.000
 JG5  H37  C29  C28  110.35  3.000
 JG5  H36  C29  C28  109.65  3.000
 JG5  C30  C29  C28  112.19  3.000
 JG5  O31  C30  N32  123.13  3.000
 JG5  O31  C30  C29  121.66  3.000
 JG5  N32  C30  C29  115.20  3.000
 JG5  H38  C33  H39  107.08  3.000
 JG5  H38  C33  N32  108.42  3.000
 JG5  H39  C33  N32  109.32  3.000
 JG5  H38  C33  C34  110.15  3.000
 JG5  H39  C33  C34  109.09  3.000
 JG5  N32  C33  C34  112.63  3.000
 JG5  H41  C34  H40  107.08  3.000
 JG5  H41  C34  O35  110.96  3.000
 JG5  H40  C34  O35  111.27  3.000
 JG5  H41  C34  C33  109.48  3.000
 JG5  H40  C34  C33  109.41  3.000
 JG5  O35  C34  C33  108.61  3.000
 JG5  H43  C36  H42  106.89  3.000
 JG5  H43  C36  O35  111.36  3.000
 JG5  H42  C36  O35  110.90  3.000
 JG5  H43  C36  C37  109.80  3.000
 JG5  H42  C36  C37  108.29  3.000
 JG5  O35  C36  C37  109.53  3.000
 JG5  H45  C37  H44  106.90  3.000
 JG5  H45  C37  O38  111.17  3.000
 JG5  H44  C37  O38  111.08  3.000
 JG5  H45  C37  C36  109.87  3.000
 JG5  H44  C37  C36  108.34  3.000
 JG5  O38  C37  C36  109.42  3.000
 JG5  H47  C39  H46  106.24  3.000
 JG5  H47  C39  O38  111.88  3.000
 JG5  H46  C39  O38  111.68  3.000
 JG5  H47  C39  C40  109.43  3.000
 JG5  H46  C39  C40  108.49  3.000
 JG5  O38  C39  C40  109.03  3.000
 JG5  O41  C40  N42  124.09  3.000
 JG5  N42  C40  C39  113.74  3.000
 JG5  O41  C40  C39  122.16  3.000
 JG5  H48  C43  N42  107.54  3.000
 JG5  H48  C43  C84  107.42  3.000
 JG5  N42  C43  C84  112.66  3.000
 JG5  H48  C43  C44  107.86  3.000
 JG5  C84  C43  C44  111.23  3.000
 JG5  N42  C43  C44  109.93  3.000
 JG5  H50  C44  H49  106.52  3.000
 JG5  H50  C44  C45  109.62  3.000
 JG5  H49  C44  C45  109.80  3.000
 JG5  H50  C44  C43  108.00  3.000
 JG5  H49  C44  C43  109.69  3.000
 JG5  C45  C44  C43  112.98  3.000
 JG5  H51  C45  H52  106.01  3.000
 JG5  H51  C45  C46  110.39  3.000
 JG5  H52  C45  C46  107.19  3.000
 JG5  H51  C45  C44  110.85  3.000
 JG5  H52  C45  C44  109.31  3.000
 JG5  C46  C45  C44  112.80  3.000
 JG5  O47  C46  N48  123.02  3.000
 JG5  N48  C46  C45  115.02  3.000
 JG5  O47  C46  C45  121.96  3.000
 JG5  H53  C49  N48  107.89  3.000
 JG5  H53  C49  C81  107.13  3.000
 JG5  N48  C49  C81  112.68  3.000
 JG5  H53  C49  C50  108.23  3.000
 JG5  C81  C49  C50  111.38  3.000
 JG5  N48  C49  C50  109.35  3.000
 JG5  H54  C50  H55  106.64  3.000
 JG5  H54  C50  C51  110.00  3.000
 JG5  H55  C50  C51  109.62  3.000
 JG5  H54  C50  C49  109.43  3.000
 JG5  H55  C50  C49  108.28  3.000
 JG5  C51  C50  C49  112.67  3.000
 JG5  H56  C51  H57  106.33  3.000
 JG5  H56  C51  C52  111.13  3.000
 JG5  H57  C51  C52  106.90  3.000
 JG5  H56  C51  C50  109.71  3.000
 JG5  H57  C51  C50  109.97  3.000
 JG5  C52  C51  C50  112.58  3.000
 JG5  O53  C52  N54  122.45  3.000
 JG5  O53  C52  C51  121.92  3.000
 JG5  N54  C52  C51  115.61  3.000
 JG5  H58  C55  H59  107.05  3.000
 JG5  H58  C55  N54  111.06  3.000
 JG5  H59  C55  N54  109.46  3.000
 JG5  H58  C55  C56  109.99  3.000
 JG5  H59  C55  C56  108.30  3.000
 JG5  N54  C55  C56  110.86  3.000
 JG5  H60  C56  H61  107.06  3.000
 JG5  H60  C56  O57  111.16  3.000
 JG5  H61  C56  O57  110.96  3.000
 JG5  H60  C56  C55  109.78  3.000
 JG5  H61  C56  C55  108.87  3.000
 JG5  O57  C56  C55  108.97  3.000
 JG5  H62  C58  H63  106.96  3.000
 JG5  H62  C58  O57  110.97  3.000
 JG5  H63  C58  O57  111.13  3.000
 JG5  H62  C58  C59  109.56  3.000
 JG5  H63  C58  C59  108.63  3.000
 JG5  O57  C58  C59  109.52  3.000
 JG5  H65  C59  H64  106.93  3.000
 JG5  H65  C59  O60  111.11  3.000
 JG5  H64  C59  O60  111.24  3.000
 JG5  H65  C59  C58  110.23  3.000
 JG5  H64  C59  C58  108.26  3.000
 JG5  O60  C59  C58  109.03  3.000
 JG5  H66  C61  H67  106.36  3.000
 JG5  H66  C61  O60  111.90  3.000
 JG5  H67  C61  O60  111.70  3.000
 JG5  H66  C61  C62  109.82  3.000
 JG5  H67  C61  C62  108.20  3.000
 JG5  O60  C61  C62  108.78  3.000
 JG5  O63  C62  N64  124.05  3.000
 JG5  O63  C62  C61  121.96  3.000
 JG5  N64  C62  C61  113.98  3.000
 JG5  H68  C65  N64  107.52  3.000
 JG5  H68  C65  C78  107.50  3.000
 JG5  N64  C65  C78  112.55  3.000
 JG5  H68  C65  C66  107.73  3.000
 JG5  N64  C65  C66  110.11  3.000
 JG5  C78  C65  C66  111.21  3.000
 JG5  H69  C66  H70  106.18  3.000
 JG5  H69  C66  C67  109.49  3.000
 JG5  H70  C66  C67  109.56  3.000
 JG5  H69  C66  C65  107.53  3.000
 JG5  H70  C66  C65  109.84  3.000
 JG5  C67  C66  C65  113.92  3.000
 JG5  H71  C67  H72  106.15  3.000
 JG5  H71  C67  C68  109.32  3.000
 JG5  H72  C67  C68  109.50  3.000
 JG5  H71  C67  C66  110.23  3.000
 JG5  H72  C67  C66  109.24  3.000
 JG5  C68  C67  C66  112.22  3.000
 JG5  H74  C68  H73  106.64  3.000
 JG5  H74  C68  C69  109.49  3.000
 JG5  H73  C68  C69  109.51  3.000
 JG5  H74  C68  C67  109.62  3.000
 JG5  H73  C68  C67  109.52  3.000
 JG5  C69  C68  C67  111.92  3.000
 JG5  H75  C69  H76  106.76  3.000
 JG5  H75  C69  N70  110.30  3.000
 JG5  H76  C69  N70  109.48  3.000
 JG5  H75  C69  C68  109.72  3.000
 JG5  H76  C69  C68  109.72  3.000
 JG5  N70  C69  C68  110.77  3.000
 JG5  O72  C71  N70  122.51  3.000
 JG5  O72  C71  C73  121.83  3.000
 JG5  N70  C71  C73  115.67  3.000
 JG5  H79  C73  H78  108.50  3.000
 JG5  H79  C73  H77  107.23  3.000
 JG5  H78  C73  H77  108.44  3.000
 JG5  H79  C73  C71  109.38  3.000
 JG5  H78  C73  C71  113.68  3.000
 JG5  H77  C73  C71  109.42  3.000
 JG5  O80  C78  O79  127.35  3.000
 JG5  O79  C78  C65  114.89  3.000
 JG5  O80  C78  C65  117.76  3.000
 JG5  O83  C81  O82  127.39  3.000
 JG5  O82  C81  C49  114.85  3.000
 JG5  O83  C81  C49  117.76  3.000
 JG5  O86  C84  O85  127.42  3.000
 JG5  O85  C84  C43  114.83  3.000
 JG5  O86  C84  C43  117.76  3.000
 JG5  N11  N10  C09  106.66  3.000
 JG5  N10  N11  N12  106.09  3.000
 JG5  C09  N13  N12  101.86  3.000
 JG5  H83  N23  S24  115.36  3.000
 JG5  H83  N23  C21  120.22  3.000
 JG5  S24  N23  C21  124.37  3.000
 JG5  H84  N32  C33  117.42  3.000
 JG5  H84  N32  C30  118.59  3.000
 JG5  C33  N32  C30  123.33  3.000
 JG5  H85  N42  C43  116.80  3.000
 JG5  H85  N42  C40  117.32  3.000
 JG5  C43  N42  C40  122.49  3.000
 JG5  H86  N48  C49  116.60  3.000
 JG5  H86  N48  C46  116.83  3.000
 JG5  C49  N48  C46  123.13  3.000
 JG5  H87  N54  C55  117.88  3.000
 JG5  H87  N54  C52  118.70  3.000
 JG5  C55  N54  C52  123.04  3.000
 JG5  H88  N64  C65  116.81  3.000
 JG5  H88  N64  C62  117.39  3.000
 JG5  C65  N64  C62  122.23  3.000
 JG5  H89  N70  C71  118.77  3.000
 JG5  H89  N70  C69  117.92  3.000
 JG5  C71  N70  C69  123.20  3.000
 JG5  C36  O35  C34  113.32  3.000
 JG5  C39  O38  C37  112.71  3.000
 JG5  C58  O57  C56  113.30  3.000
 JG5  C61  O60  C59  113.00  3.000
 JG5  O26  S24  O25  119.10  3.000
 JG5  O25  S24  N23  109.43  3.000
 JG5  O26  S24  N23  104.42  3.000
 JG5  N23  S24  C27  104.19  3.000
 JG5  O25  S24  C27  109.36  3.000
 JG5  O26  S24  C27  109.25  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
 JG5  CONST_01  C09  N10  N11  N12     0.00   0.0  0
 JG5  CONST_02  N10  C09  N13  N12     0.00   0.0  0
 JG5  CONST_03  N11  N12  N13  C09     0.00   0.0  0
 JG5  CONST_04  N13  N12  N11  N10     0.00   0.0  0
 JG5  CONST_05  N13  C09  N10  N11     0.00   0.0  0
 JG5  CONST_06  C08  C09  N13  N12   180.00   0.0  0
 JG5  CONST_07  N11  N10  C09  C08   180.00   0.0  0
 JG5  CONST_08  H1   N12  N13  C09   180.00   0.0  0
 JG5  CONST_09  S24  N23  C21  C20   180.00   0.0  0
 JG5  CONST_10  C33  N32  C30  C29   180.00   0.0  0
 JG5  CONST_11  O31  C30  N32  C33     0.00   0.0  0
 JG5  CONST_12  C43  N42  C40  C39   180.00   0.0  0
 JG5  CONST_13  O41  C40  N42  C43     0.00   0.0  0
 JG5  CONST_14  C49  N48  C46  C45   180.00   0.0  0
 JG5  CONST_15  O47  C46  N48  C49     0.00   0.0  0
 JG5  CONST_16  C55  N54  C52  C51   180.00   0.0  0
 JG5  CONST_17  O53  C52  N54  C55     0.00   0.0  0
 JG5  CONST_18  C65  N64  C62  C61   180.00   0.0  0
 JG5  CONST_19  O63  C62  N64  C65     0.00   0.0  0
 JG5  CONST_20  C73  C71  N70  C69   180.00   0.0  0
 JG5  CONST_21  O72  C71  N70  C69     0.00   0.0  0
 JG5  CONST_22  S24  N23  C21  O22     0.00   0.0  0
 JG5  CONST_23  H83  N23  C21  C20     0.00   0.0  0
 JG5  CONST_24  H84  N32  C30  C29     0.00   0.0  0
 JG5  CONST_25  H85  N42  C40  C39     0.00   0.0  0
 JG5  CONST_26  H86  N48  C46  C45     0.00   0.0  0
 JG5  CONST_27  H87  N54  C52  C51     0.00   0.0  0
 JG5  CONST_28  H88  N64  C62  C61     0.00   0.0  0
 JG5  CONST_29  H89  N70  C71  C73     0.00   0.0  0
 JG5  Var_01    N10  C09  C08  C07   -80.26  30.0  2
 JG5  Var_02    C09  C08  C07  C06  -179.85  30.0  3
 JG5  Var_03    C02  C01  C14  C15   179.99  30.0  3
 JG5  Var_04    C18  C17  C16  C15   179.81  30.0  3
 JG5  Var_05    C20  C19  C18  C17   179.66  30.0  1
 JG5  Var_06    C14  C15  C16  C17   179.97  30.0  1
 JG5  Var_07    C27  S24  N23  C21    70.61  30.0  1
 JG5  Var_08    C18  C19  C20  C21   179.00  30.0  1
 JG5  Var_09    N32  C30  C29  C28  -140.35  30.0  1
 JG5  Var_10    C16  C15  C14  C01   179.89  30.0  3
 JG5  Var_11    C04  C03  C02  C01   179.96  30.0  3
 JG5  Var_12    C05  C04  C03  C02  -179.93  30.0  3
 JG5  Var_13    C14  C01  C02  C03   179.96  30.0  1
 JG5  Var_14    C06  C05  C04  C03   179.89  30.0  3
 JG5  Var_15    C07  C06  C05  C04  -179.71  30.0  3
 JG5  Var_16    C08  C07  C06  C05   179.73  30.0  3
 JG5  Var_17    C19  C18  C17  C16   179.85  30.0  2
 JG5  Var_18    O22  C21  C20  C19   -11.20  30.0  1
 JG5  Var_19    C30  C29  C28  C27  -171.27  30.0  1
 JG5  Var_20    S24  C27  C28  C29  -174.80  30.0  2
 JG5  Var_21    C34  C33  N32  C30    89.36  30.0  2
 JG5  Var_22    C37  C36  O35  C34  -179.03  30.0  1
 JG5  Var_23    C40  C39  O38  C37  -176.72  30.0  1
 JG5  Var_24    C46  C45  C44  C43  -176.22  30.0  3
 JG5  Var_25    O47  C46  C45  C44    39.42  30.0  3
 JG5  Var_26    C52  C51  C50  C49  -170.77  30.0  1
 JG5  Var_27    N54  C52  C51  C50  -130.86  30.0  3
 JG5  Var_28    C56  C55  N54  C52   162.74  30.0  3
 JG5  Var_29    C59  C58  O57  C56  -169.29  30.0  2
 JG5  Var_30    C62  C61  O60  C59   179.40  30.0  2
 JG5  Var_31    C68  C67  C66  C65  -175.34  30.0  2
 JG5  Var_32    C69  C68  C67  C66  -179.51  30.0  1
 JG5  Var_33    N70  C69  C68  C67   179.95  30.0  3
 JG5  Var_34    C71  N70  C69  C68   171.44  30.0  1
 JG5  Var_35    O35  C34  C33  N32    63.01  30.0  1
 JG5  Var_36    O38  C39  C40  N42   168.80  30.0  3
 JG5  Var_37    O57  C56  C55  N54    63.44  30.0  2
 JG5  Var_38    O60  C61  C62  N64   164.72  30.0  3
 JG5  Var_39    O38  C37  C36  O35    68.33  30.0  1
 JG5  Var_40    O60  C59  C58  O57    67.44  30.0  2
 JG5  Var_41    H40  C34  O35  C36    70.36  30.0  3
 JG5  Var_42    H44  C37  O38  C39    62.98  30.0  2
 JG5  Var_43    H61  C56  O57  C58    64.72  30.0  1
 JG5  Var_44    H64  C59  O60  C61    62.15  30.0  3
 JG5  Var_45    H77  C73  C71  N70  -120.61  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
 JG5  chir_01  C43  C44  N42  C84  positiv
 JG5  chir_02  C49  N48  C50  C81  positiv
 JG5  chir_03  C65  C66  C78  N64  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
 JG5  plan-1   N12  0.020
 JG5  plan-1   C08  0.020
 JG5  plan-1   C09  0.020
 JG5  plan-1   N10  0.020
 JG5  plan-1   N11  0.020
 JG5  plan-1   N13  0.020
 JG5  plan-1   H1   0.020
 JG5  plan-2   C65  0.020
 JG5  plan-2   C78  0.020
 JG5  plan-2   O79  0.020
 JG5  plan-2   O80  0.020
 JG5  plan-3   C49  0.020
 JG5  plan-3   C81  0.020
 JG5  plan-3   O82  0.020
 JG5  plan-3   O83  0.020
 JG5  plan-4   C43  0.020
 JG5  plan-4   C84  0.020
 JG5  plan-4   O85  0.020
 JG5  plan-4   O86  0.020
 JG5  plan-5   C20  0.020
 JG5  plan-5   C21  0.020
 JG5  plan-5   N23  0.020
 JG5  plan-5   O22  0.020
 JG5  plan-5   S24  0.020
 JG5  plan-5   H83  0.020
 JG5  plan-6   C29  0.020
 JG5  plan-6   C30  0.020
 JG5  plan-6   C33  0.020
 JG5  plan-6   N32  0.020
 JG5  plan-6   O31  0.020
 JG5  plan-6   H84  0.020
 JG5  plan-7   C39  0.020
 JG5  plan-7   C40  0.020
 JG5  plan-7   C43  0.020
 JG5  plan-7   N42  0.020
 JG5  plan-7   O41  0.020
 JG5  plan-7   H85  0.020
 JG5  plan-8   C45  0.020
 JG5  plan-8   C46  0.020
 JG5  plan-8   C49  0.020
 JG5  plan-8   N48  0.020
 JG5  plan-8   O47  0.020
 JG5  plan-8   H86  0.020
 JG5  plan-9   C51  0.020
 JG5  plan-9   C52  0.020
 JG5  plan-9   C55  0.020
 JG5  plan-9   N54  0.020
 JG5  plan-9   O53  0.020
 JG5  plan-9   H87  0.020
 JG5  plan-10  C61  0.020
 JG5  plan-10  C62  0.020
 JG5  plan-10  C65  0.020
 JG5  plan-10  N64  0.020
 JG5  plan-10  O63  0.020
 JG5  plan-10  H88  0.020
 JG5  plan-11  C69  0.020
 JG5  plan-11  C71  0.020
 JG5  plan-11  C73  0.020
 JG5  plan-11  N70  0.020
 JG5  plan-11  O72  0.020
 JG5  plan-11  H89  0.020

