# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version 1.18.1-3865-
#   - file written: Thu May 28 06:00:37 2020
#   Inital geometry file: a 239 line input string
#   Ligand name: 1,1,1-trifluoro-2-methylpropan-2-yl [(2R,6S,12Z,13aS,14aR,16aS)-2-[(7-methoxy-3-methylquinoxalin-2-yl)oxy]-14a-{[(1-methylcyclopropyl)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)OC(C)(C)C(F)(F)F)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
 GKG  GKG  '1,1,1-trifluoro-2-methylpropan-2-yl [(2R,6S,12Z,13aS,14aR,16aS)-2-[(7-methoxy-3-methylquinoxalin-2-yl)oxy]-14a-{[(1-methylcyclopropyl)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  103  56  .  2022-09-22  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_GKG
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
 GKG  C10   C  CH2   0  -0.452  -0.9862  -3.6958  -1.6681
 GKG  C13   C  CH1   0  -0.276  -5.1994  -2.1307   0.4216
 GKG  C15   C  CH3   0  -0.727   2.6548   4.3170   2.7058
 GKG  C17   C  CR15  0   0.033   0.1244   1.3328   1.1716
 GKG  C20   C  CH2   0  -0.413   0.1330  -4.0330  -0.6873
 GKG  C21   C  CH2   0  -0.433  -1.7422  -4.8985  -2.2351
 GKG  C22   C  CT    0  -0.254  -7.0445   3.4850   0.1762
 GKG  C24   C  CH2   0  -0.470  -7.6789   4.5103  -0.7246
 GKG  C26   C  CT    0   0.031   5.3335  -2.0905   0.8595
 GKG  C28   C  CT    0   1.014   6.0443  -2.5488   2.1424
 GKG  C01   C  CR6   0   0.458   2.0848   2.6259   0.8825
 GKG  C02   C  CH2   0  -0.512  -0.9567   1.1446   2.2271
 GKG  C03   C  CH2   0  -0.502  -4.0586  -4.3676  -1.3764
 GKG  C04   C  C1    0  -0.213  -5.2946  -3.5595  -1.6181
 GKG  C05   C  CT    0   0.056  -5.0040  -0.6910   0.8922
 GKG  C06   C  C     0   0.567  -2.6270  -0.3746   1.0818
 GKG  C07   C  C     0   0.605  -5.4837   0.4683   0.0781
 GKG  C08   C  CH2   0  -0.289   0.7814  -0.0437   1.0711
 GKG  C09   C  CH1   0  -0.217   0.6157  -2.7694   0.0169
 GKG  C11   C  CH2   0  -0.434  -3.1708  -4.5115  -2.6202
 GKG  C12   C  C1    0  -0.198  -5.7743  -2.5651  -0.8676
 GKG  C14   C  CH2   0  -0.484  -6.0566  -1.5704   1.5073
 GKG  C16   C  CR6   0   0.138   2.9798   3.6188   1.4271
 GKG  C18   C  CR15  0  -0.218  -1.4314  -0.3002   2.0298
 GKG  C19   C  C     0   0.592  -0.4420  -2.2268   0.9859
 GKG  C23   C  CH2   0  -0.450  -8.0454   3.0710  -0.8566
 GKG  C27   C  CH3   0  -0.707   5.3243  -0.5655   0.7973
 GKG  C29   C  CH3   0  -0.696   6.0208  -2.7031  -0.3561
 GKG  C30   C  CR66  0   0.274   3.4513   2.2938  -0.8938
 GKG  C31   C  CR16  0  -0.407   3.7508   1.6245  -2.0842
 GKG  C32   C  CR6   0   0.399   4.9341   1.8898  -2.7462
 GKG  C33   C  CH3   0  -0.439   6.3522   1.4331  -4.5994
 GKG  C34   C  CR16  0  -0.380   5.8416   2.8363  -2.2214
 GKG  C35   C  CR16  0  -0.296   5.5488   3.4958  -1.0538
 GKG  C36   C  CR66  0   0.183   4.3528   3.2415  -0.3655
 GKG  C37   C  CH3   0  -0.658  -7.3785   3.4441   1.6448
 GKG  F53   F  F     0  -0.306   7.3142  -2.1305   2.1674
 GKG  F54   F  F     0  -0.306   5.4520  -2.0726   3.2416
 GKG  F55   F  F     0  -0.306   6.0662  -3.8804   2.2571
 GKG  N38   N  NR5   0  -0.475  -0.3003  -0.9524   1.3989
 GKG  N39   N  NH1   0  -0.693  -3.8386  -0.4539   1.6785
 GKG  N40   N  NC1   0  -0.828  -5.0260   1.6811   0.5339
 GKG  N41   N  NH1   0  -0.667   1.8710  -2.9064   0.7179
 GKG  N42   N  N     0  -0.465   2.2984   2.0135  -0.2306
 GKG  N43   N  N     0  -0.400   4.0769   3.8947   0.7945
 GKG  O44   O  O2    0  -0.474   1.0055   2.3569   1.6145
 GKG  O45   O  O     0  -0.475  -1.3961  -2.8965   1.3511
 GKG  O46   O  O     0  -0.445  -2.5022  -0.3064  -0.1243
 GKG  O47   O  OS    0  -0.634  -5.1294   3.0774  -1.6011
 GKG  O48   O  OS    0  -0.653  -4.5235   4.0848   0.6127
 GKG  O49   O  O     0  -0.490   3.1405  -1.8873  -0.8660
 GKG  O50   O  O2    0  -0.519   4.0259  -2.6329   1.0791
 GKG  O51   O  O2    0  -0.469   5.1544   1.2064  -3.8810
 GKG  O56   O  O     0  -0.424  -6.2449   0.3699  -0.8550
 GKG  S52   S  S     0   1.412  -5.3405   3.1732  -0.1702
 GKG  H101  H  HCH2  0   0.238  -1.7011  -3.0406  -1.1667
 GKG  H102  H  HCH2  0   0.227  -0.5774  -3.1037  -2.4928
 GKG  H131  H  HCH1  0   0.287  -4.3793  -2.7395   0.7826
 GKG  H151  H  HCH3  0   0.257   2.5717   3.6108   3.5336
 GKG  H152  H  HCH3  0   0.255   3.4350   5.0369   2.9418
 GKG  H153  H  HCH3  0   0.257   1.7025   4.8458   2.6399
 GKG  H171  H  HCR5  0   0.267  -0.3044   1.6108   0.2052
 GKG  H201  H  HCH2  0   0.227  -0.2087  -4.7663   0.0464
 GKG  H202  H  HCH2  0   0.239   0.9805  -4.4785  -1.2134
 GKG  H212  H  HCH2  0   0.229  -1.2081  -5.3038  -3.0978
 GKG  H211  H  HCH2  0   0.214  -1.7809  -5.7050  -1.4945
 GKG  H241  H  HCH2  0   0.283  -8.3672   5.1930  -0.2429
 GKG  H242  H  HCH2  0   0.282  -7.0894   4.9552  -1.5157
 GKG  H021  H  HCH2  0   0.283  -0.5183   1.2432   3.2215
 GKG  H022  H  HCH2  0   0.276  -1.7638   1.8730   2.1479
 GKG  H032  H  HCH2  0   0.238  -3.4740  -3.9368  -0.5618
 GKG  H031  H  HCH2  0   0.239  -4.3397  -5.3727  -1.0423
 GKG  H041  H  H     0   0.234  -5.8601  -3.8248  -2.5077
 GKG  H081  H  HCH2  0   0.280   1.1839  -0.2217   0.0785
 GKG  H082  H  HCH2  0   0.251   1.5989  -0.1308   1.7945
 GKG  H091  H  HCH1  0   0.282   0.7675  -2.0097  -0.7531
 GKG  H111  H  HCH2  0   0.220  -3.1501  -3.5695  -3.1781
 GKG  H112  H  HCH2  0   0.229  -3.6082  -5.2530  -3.2934
 GKG  H121  H  H     0   0.240  -6.6902  -2.0822  -1.1808
 GKG  H142  H  HCH2  0   0.285  -7.0856  -1.3349   1.2652
 GKG  H141  H  HCH2  0   0.289  -5.8964  -1.8931   2.5286
 GKG  H181  H  HCR5  0   0.302  -1.6812  -0.7588   2.9892
 GKG  H231  H  HCH2  0   0.283  -7.7048   2.5412  -1.7346
 GKG  H232  H  HCH2  0   0.280  -8.9989   2.7351  -0.4702
 GKG  H272  H  HCH3  0   0.250   4.7923  -0.1255   1.6408
 GKG  H273  H  HCH3  0   0.257   6.3448  -0.1852   0.8001
 GKG  H271  H  HCH3  0   0.285   4.8544  -0.2261  -0.1221
 GKG  H292  H  HCH3  0   0.267   5.5938  -2.3025  -1.2708
 GKG  H293  H  HCH3  0   0.255   7.0821  -2.4573  -0.3577
 GKG  H291  H  HCH3  0   0.257   5.9216  -3.7878  -0.3758
 GKG  H311  H  HCR6  0   0.265   3.0583   0.8866  -2.4685
 GKG  H332  H  HCH3  0   0.231   6.4360   2.4685  -4.9386
 GKG  H333  H  HCH3  0   0.231   7.2370   1.1793  -4.0103
 GKG  H331  H  HCH3  0   0.262   6.3146   0.7833  -5.4700
 GKG  H341  H  HCR6  0   0.287   6.7739   3.0525  -2.7246
 GKG  H351  H  HCR6  0   0.269   6.2424   4.2207  -0.6477
 GKG  H372  H  HCH3  0   0.260  -8.4315   3.6887   1.7764
 GKG  H371  H  HCH3  0   0.250  -7.2169   2.4526   2.0672
 GKG  H373  H  HCH3  0   0.257  -6.7955   4.1677   2.2125
 GKG  H391  H  HNH1  0   0.416  -3.8970  -0.5753   2.6787
 GKG  H401  H  HNC1  0   0.438  -4.4726   1.7156   1.3817
 GKG  H411  H  HNH1  0   0.409   1.8880  -3.3972   1.5992
 GKG  C25   C  C     0   0.776   3.0261  -2.4292   0.2104

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
 GKG  F53  C28   single    1.337  0.020  1.337
 GKG  F54  C28   single    1.336  0.020  1.336
 GKG  C28  F55   single    1.337  0.020  1.337
 GKG  C28  C26   single    1.537  0.020  1.537
 GKG  C14  C13   single    1.492  0.020  1.492
 GKG  C14  C05   single    1.503  0.020  1.503
 GKG  C29  C26   single    1.525  0.020  1.525
 GKG  C15  C16   single    1.493  0.020  1.493
 GKG  C26  O50   single    1.433  0.020  1.433
 GKG  C26  C27   single    1.526  0.020  1.526
 GKG  O50  C25   single    1.340  0.020  1.340
 GKG  N43  C16   aromatic  1.296  0.020  1.296
 GKG  N43  C36   aromatic  1.360  0.020  1.360
 GKG  C13  C05   single    1.527  0.020  1.527
 GKG  C13  C12   single    1.477  0.020  1.477
 GKG  C05  N39   single    1.426  0.020  1.426
 GKG  C05  C07   single    1.496  0.020  1.496
 GKG  C16  C01   aromatic  1.443  0.020  1.443
 GKG  N39  C06   single    1.353  0.020  1.353
 GKG  C12  C04   double    1.335  0.020  1.335
 GKG  O56  C07   double    1.208  0.020  1.208
 GKG  C35  C36   aromatic  1.403  0.020  1.403
 GKG  C35  C34   aromatic  1.373  0.020  1.373
 GKG  O45  C19   double    1.222  0.020  1.222
 GKG  C07  N40   single    1.374  0.020  1.374
 GKG  C25  N41   single    1.349  0.020  1.349
 GKG  C25  O49   double    1.211  0.020  1.211
 GKG  C36  C30   aromatic  1.411  0.020  1.411
 GKG  C04  C03   single    1.496  0.020  1.496
 GKG  N41  C09   single    1.444  0.020  1.444
 GKG  O47  S52   double    1.450  0.020  1.450
 GKG  C06  C18   single    1.528  0.020  1.528
 GKG  C06  O46   double    1.214  0.020  1.214
 GKG  C01  O44   single    1.332  0.020  1.332
 GKG  C01  N42   aromatic  1.288  0.020  1.288
 GKG  C34  C32   aromatic  1.412  0.020  1.412
 GKG  C19  N38   single    1.347  0.020  1.347
 GKG  C19  C09   single    1.534  0.020  1.534
 GKG  C18  N38   single    1.450  0.020  1.450
 GKG  C18  C02   single    1.534  0.020  1.534
 GKG  N40  S52   single    1.680  0.020  1.680
 GKG  C03  C11   single    1.535  0.020  1.535
 GKG  O44  C17   single    1.422  0.020  1.422
 GKG  N38  C08   single    1.450  0.020  1.450
 GKG  C30  N42   aromatic  1.359  0.020  1.359
 GKG  C30  C31   aromatic  1.398  0.020  1.398
 GKG  C09  C20   single    1.525  0.020  1.525
 GKG  S52  O48   double    1.453  0.020  1.453
 GKG  S52  C22   single    1.767  0.020  1.767
 GKG  C02  C17   single    1.523  0.020  1.523
 GKG  C20  C10   single    1.526  0.020  1.526
 GKG  C32  C31   aromatic  1.382  0.020  1.382
 GKG  C32  O51   single    1.343  0.020  1.343
 GKG  C17  C08   single    1.529  0.020  1.529
 GKG  C23  C22   single    1.497  0.020  1.497
 GKG  C23  C24   single    1.491  0.020  1.491
 GKG  C11  C21   single    1.529  0.020  1.529
 GKG  C22  C24   single    1.505  0.020  1.505
 GKG  C22  C37   single    1.507  0.020  1.507
 GKG  C10  C21   single    1.530  0.020  1.530
 GKG  O51  C33   single    1.415  0.020  1.415
 GKG  C10  H101  single    0.970  0.020  1.090
 GKG  C10  H102  single    0.970  0.020  1.090
 GKG  C13  H131  single    0.970  0.020  1.090
 GKG  C15  H151  single    0.970  0.020  1.090
 GKG  C15  H152  single    0.970  0.020  1.090
 GKG  C15  H153  single    0.970  0.020  1.090
 GKG  C17  H171  single    0.970  0.020  1.090
 GKG  C20  H201  single    0.970  0.020  1.090
 GKG  C20  H202  single    0.970  0.020  1.090
 GKG  C21  H212  single    0.970  0.020  1.090
 GKG  C21  H211  single    0.970  0.020  1.090
 GKG  C24  H241  single    0.970  0.020  1.090
 GKG  C24  H242  single    0.970  0.020  1.090
 GKG  C02  H021  single    0.970  0.020  1.090
 GKG  C02  H022  single    0.970  0.020  1.090
 GKG  C03  H032  single    0.970  0.020  1.090
 GKG  C03  H031  single    0.970  0.020  1.090
 GKG  C04  H041  single    0.930  0.020  1.080
 GKG  C08  H081  single    0.970  0.020  1.090
 GKG  C08  H082  single    0.970  0.020  1.090
 GKG  C09  H091  single    0.970  0.020  1.090
 GKG  C11  H111  single    0.970  0.020  1.090
 GKG  C11  H112  single    0.970  0.020  1.090
 GKG  C12  H121  single    0.930  0.020  1.080
 GKG  C14  H142  single    0.970  0.020  1.090
 GKG  C14  H141  single    0.970  0.020  1.090
 GKG  C18  H181  single    0.970  0.020  1.090
 GKG  C23  H231  single    0.970  0.020  1.090
 GKG  C23  H232  single    0.970  0.020  1.090
 GKG  C27  H272  single    0.970  0.020  1.090
 GKG  C27  H273  single    0.970  0.020  1.090
 GKG  C27  H271  single    0.970  0.020  1.090
 GKG  C29  H292  single    0.970  0.020  1.090
 GKG  C29  H293  single    0.970  0.020  1.090
 GKG  C29  H291  single    0.970  0.020  1.090
 GKG  C31  H311  single    0.930  0.020  1.080
 GKG  C33  H332  single    0.970  0.020  1.090
 GKG  C33  H333  single    0.970  0.020  1.090
 GKG  C33  H331  single    0.970  0.020  1.090
 GKG  C34  H341  single    0.930  0.020  1.080
 GKG  C35  H351  single    0.930  0.020  1.080
 GKG  C37  H372  single    0.970  0.020  1.090
 GKG  C37  H371  single    0.970  0.020  1.090
 GKG  C37  H373  single    0.970  0.020  1.090
 GKG  N39  H391  single    0.860  0.020  1.020
 GKG  N40  H401  single    0.860  0.020  1.020
 GKG  N41  H411  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
 GKG  H102  C10  H101  105.43  3.000
 GKG  H102  C10  C21   109.31  3.000
 GKG  H101  C10  C21   108.58  3.000
 GKG  H102  C10  C20   109.26  3.000
 GKG  H101  C10  C20   108.53  3.000
 GKG  C21   C10  C20   115.28  3.000
 GKG  H131  C13  C14   113.79  3.000
 GKG  H131  C13  C12   114.85  3.000
 GKG  C14   C13  C12   121.46  3.000
 GKG  H131  C13  C05   109.28  3.000
 GKG  C12   C13  C05   126.59  3.000
 GKG  C14   C13  C05    59.70  3.000
 GKG  H153  C15  H152  108.57  3.000
 GKG  H153  C15  H151  107.03  3.000
 GKG  H152  C15  H151  108.56  3.000
 GKG  H153  C15  C16   111.40  3.000
 GKG  H152  C15  C16   109.84  3.000
 GKG  H151  C15  C16   111.33  3.000
 GKG  H171  C17  O44   109.59  3.000
 GKG  H171  C17  C08   109.84  3.000
 GKG  O44   C17  C08   113.76  3.000
 GKG  H171  C17  C02   111.45  3.000
 GKG  C08   C17  C02   103.85  3.000
 GKG  O44   C17  C02   108.25  3.000
 GKG  H202  C20  H201  107.00  3.000
 GKG  H202  C20  C09   108.35  3.000
 GKG  H201  C20  C09   110.19  3.000
 GKG  H202  C20  C10   110.46  3.000
 GKG  H201  C20  C10   110.53  3.000
 GKG  C09   C20  C10   110.24  3.000
 GKG  H211  C21  H212  106.14  3.000
 GKG  H211  C21  C11   108.87  3.000
 GKG  H212  C21  C11   110.59  3.000
 GKG  H211  C21  C10   110.22  3.000
 GKG  H212  C21  C10   110.05  3.000
 GKG  C11   C21  C10   110.86  3.000
 GKG  S52   C22  C37   113.59  3.000
 GKG  C37   C22  C23   121.12  3.000
 GKG  S52   C22  C23   117.45  3.000
 GKG  C37   C22  C24   120.56  3.000
 GKG  C23   C22  C24    59.57  3.000
 GKG  S52   C22  C24   114.17  3.000
 GKG  H242  C24  H241  114.35  3.000
 GKG  H242  C24  C23   117.77  3.000
 GKG  H241  C24  C23   119.46  3.000
 GKG  H242  C24  C22   119.21  3.000
 GKG  H241  C24  C22   115.55  3.000
 GKG  C23   C24  C22    59.93  3.000
 GKG  O50   C26  C29   112.43  3.000
 GKG  O50   C26  C27   112.27  3.000
 GKG  C29   C26  C27   111.81  3.000
 GKG  C27   C26  C28   109.56  3.000
 GKG  O50   C26  C28   100.45  3.000
 GKG  C29   C26  C28   109.71  3.000
 GKG  F55   C28  F54   106.95  3.000
 GKG  F55   C28  F53   107.13  3.000
 GKG  F54   C28  F53   107.10  3.000
 GKG  F55   C28  C26   112.11  3.000
 GKG  F54   C28  C26   112.05  3.000
 GKG  F53   C28  C26   111.20  3.000
 GKG  O44   C01  N42   120.89  3.000
 GKG  N42   C01  C16   123.38  3.000
 GKG  O44   C01  C16   115.73  3.000
 GKG  H022  C02  H021  107.66  3.000
 GKG  H022  C02  C18   113.02  3.000
 GKG  H021  C02  C18   109.07  3.000
 GKG  H022  C02  C17   113.12  3.000
 GKG  H021  C02  C17   109.59  3.000
 GKG  C18   C02  C17   104.30  3.000
 GKG  H031  C03  H032  105.78  3.000
 GKG  H031  C03  C11   108.02  3.000
 GKG  H032  C03  C11   109.39  3.000
 GKG  H031  C03  C04   109.44  3.000
 GKG  H032  C03  C04   110.48  3.000
 GKG  C11   C03  C04   113.42  3.000
 GKG  H041  C04  C12   117.06  3.000
 GKG  H041  C04  C03   115.48  3.000
 GKG  C12   C04  C03   127.46  3.000
 GKG  N39   C05  C14   116.36  3.000
 GKG  N39   C05  C07   115.69  3.000
 GKG  C14   C05  C07   116.85  3.000
 GKG  C07   C05  C13   121.46  3.000
 GKG  N39   C05  C13   115.55  3.000
 GKG  C14   C05  C13    59.00  3.000
 GKG  O46   C06  N39   122.23  3.000
 GKG  O46   C06  C18   122.21  3.000
 GKG  N39   C06  C18   115.47  3.000
 GKG  O56   C07  N40   122.55  3.000
 GKG  N40   C07  C05   113.37  3.000
 GKG  O56   C07  C05   124.01  3.000
 GKG  H082  C08  H081  108.31  3.000
 GKG  H082  C08  N38   110.96  3.000
 GKG  H081  C08  N38   112.36  3.000
 GKG  H082  C08  C17   110.42  3.000
 GKG  H081  C08  C17   111.54  3.000
 GKG  N38   C08  C17   103.23  3.000
 GKG  H091  C09  N41   106.70  3.000
 GKG  H091  C09  C19   107.17  3.000
 GKG  N41   C09  C19   109.05  3.000
 GKG  H091  C09  C20   107.14  3.000
 GKG  C19   C09  C20   111.51  3.000
 GKG  N41   C09  C20   114.88  3.000
 GKG  H112  C11  H111  106.10  3.000
 GKG  H112  C11  C03   109.35  3.000
 GKG  H111  C11  C03   110.07  3.000
 GKG  H112  C11  C21   110.94  3.000
 GKG  H111  C11  C21   109.16  3.000
 GKG  C03   C11  C21   111.10  3.000
 GKG  H121  C12  C04   118.29  3.000
 GKG  H121  C12  C13   116.81  3.000
 GKG  C04   C12  C13   124.75  3.000
 GKG  H141  C14  H142  114.59  3.000
 GKG  H141  C14  C05   117.17  3.000
 GKG  H142  C14  C05   116.53  3.000
 GKG  H141  C14  C13   119.29  3.000
 GKG  H142  C14  C13   117.69  3.000
 GKG  C05   C14  C13    61.30  3.000
 GKG  N43   C16  C01   119.15  3.000
 GKG  C01   C16  C15   120.67  3.000
 GKG  N43   C16  C15   120.18  3.000
 GKG  H181  C18  N38   111.83  3.000
 GKG  H181  C18  C06   110.21  3.000
 GKG  N38   C18  C06   108.58  3.000
 GKG  H181  C18  C02   110.69  3.000
 GKG  N38   C18  C02   103.78  3.000
 GKG  C06   C18  C02   111.59  3.000
 GKG  O45   C19  N38   120.61  3.000
 GKG  N38   C19  C09   117.12  3.000
 GKG  O45   C19  C09   122.24  3.000
 GKG  H232  C23  H231  114.56  3.000
 GKG  H232  C23  C24   118.98  3.000
 GKG  H231  C23  C24   117.89  3.000
 GKG  H232  C23  C22   115.38  3.000
 GKG  H231  C23  C22   119.05  3.000
 GKG  C24   C23  C22    60.50  3.000
 GKG  H271  C27  H273  107.35  3.000
 GKG  H271  C27  H272  108.52  3.000
 GKG  H273  C27  H272  108.32  3.000
 GKG  H271  C27  C26   110.43  3.000
 GKG  H273  C27  C26   110.07  3.000
 GKG  H272  C27  C26   112.01  3.000
 GKG  H291  C29  H293  108.26  3.000
 GKG  H291  C29  H292  108.44  3.000
 GKG  H293  C29  H292  107.38  3.000
 GKG  H291  C29  C26   111.92  3.000
 GKG  H293  C29  C26   110.46  3.000
 GKG  H292  C29  C26   110.24  3.000
 GKG  N42   C30  C36   119.86  3.000
 GKG  N42   C30  C31   119.89  3.000
 GKG  C36   C30  C31   120.24  3.000
 GKG  H311  C31  C32   120.58  3.000
 GKG  H311  C31  C30   119.44  3.000
 GKG  C32   C31  C30   119.97  3.000
 GKG  O51   C32  C34   123.34  3.000
 GKG  O51   C32  C31   116.59  3.000
 GKG  C34   C32  C31   120.06  3.000
 GKG  H331  C33  H333  108.72  3.000
 GKG  H331  C33  H332  108.69  3.000
 GKG  H333  C33  H332  108.98  3.000
 GKG  H331  C33  O51   106.35  3.000
 GKG  H333  C33  O51   111.99  3.000
 GKG  H332  C33  O51   111.98  3.000
 GKG  H341  C34  C35   118.93  3.000
 GKG  H341  C34  C32   121.00  3.000
 GKG  C35   C34  C32   120.07  3.000
 GKG  H351  C35  C36   118.92  3.000
 GKG  H351  C35  C34   120.28  3.000
 GKG  C36   C35  C34   120.80  3.000
 GKG  N43   C36  C35   120.29  3.000
 GKG  C35   C36  C30   118.87  3.000
 GKG  N43   C36  C30   120.84  3.000
 GKG  H373  C37  H371  108.85  3.000
 GKG  H373  C37  H372  107.79  3.000
 GKG  H371  C37  H372  107.51  3.000
 GKG  H373  C37  C22   111.80  3.000
 GKG  H371  C37  C22   111.69  3.000
 GKG  H372  C37  C22   109.03  3.000
 GKG  C19   N38  C18   118.47  3.000
 GKG  C18   N38  C08   113.48  3.000
 GKG  C19   N38  C08   127.01  3.000
 GKG  H391  N39  C06   119.74  3.000
 GKG  H391  N39  C05   118.64  3.000
 GKG  C06   N39  C05   119.90  3.000
 GKG  H401  N40  S52   115.02  3.000
 GKG  H401  N40  C07   119.32  3.000
 GKG  S52   N40  C07   125.64  3.000
 GKG  H411  N41  C25   119.10  3.000
 GKG  H411  N41  C09   118.99  3.000
 GKG  C25   N41  C09   121.88  3.000
 GKG  C30   N42  C01   117.66  3.000
 GKG  C36   N43  C16   119.07  3.000
 GKG  C01   O44  C17   118.46  3.000
 GKG  C25   O50  C26   121.61  3.000
 GKG  C33   O51  C32   119.10  3.000
 GKG  O48   S52  O47   119.43  3.000
 GKG  O48   S52  N40   103.07  3.000
 GKG  O47   S52  N40   109.13  3.000
 GKG  O48   S52  C22   109.03  3.000
 GKG  N40   S52  C22   104.79  3.000
 GKG  O47   S52  C22   110.23  3.000
 GKG  O50   C25  O49   125.03  3.000
 GKG  O49   C25  N41   125.02  3.000
 GKG  O50   C25  N41   109.95  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
 GKG  CONST_01  C36   N43  C16  C01     0.00   0.0  0
 GKG  CONST_02  C36   C30  N42  C01     0.00   0.0  0
 GKG  CONST_03  C31   C30  N42  C01   180.00   0.0  0
 GKG  CONST_04  C35   C36  N43  C16   180.00   0.0  0
 GKG  CONST_05  C30   C36  N43  C16     0.00   0.0  0
 GKG  CONST_06  C30   N42  C01  C16     0.00   0.0  0
 GKG  CONST_07  C34   C35  C36  C30     0.00   0.0  0
 GKG  CONST_08  C34   C32  C31  C30     0.00   0.0  0
 GKG  CONST_09  N43   C36  C30  C31   180.00   0.0  0
 GKG  CONST_10  C35   C36  C30  C31     0.00   0.0  0
 GKG  CONST_11  C35   C34  C32  C31     0.00   0.0  0
 GKG  CONST_12  C36   C35  C34  C32     0.00   0.0  0
 GKG  CONST_13  C36   C30  C31  C32     0.00   0.0  0
 GKG  CONST_14  N42   C30  C31  C32   180.00   0.0  0
 GKG  CONST_15  N43   C36  C35  C34   180.00   0.0  0
 GKG  CONST_16  N42   C30  C36  C35   180.00   0.0  0
 GKG  CONST_17  N43   C16  C01  N42     0.00   0.0  0
 GKG  CONST_18  N43   C36  C30  N42     0.00   0.0  0
 GKG  CONST_19  C18   C06  N39  C05   180.00   0.0  0
 GKG  CONST_20  C09   C19  N38  C08     0.00   0.0  0
 GKG  CONST_22  C36   N43  C16  C15   180.00   0.0  0
 GKG  CONST_23  N42   C01  C16  C15   180.00   0.0  0
 GKG  CONST_24  O44   C01  N42  C30   180.00   0.0  0
 GKG  CONST_25  O51   C32  C31  C30   180.00   0.0  0
 GKG  CONST_26  O51   C32  C34  C35   180.00   0.0  0
 GKG  CONST_27  O44   C01  C16  N43   180.00   0.0  0
 GKG  CONST_28  O46   C06  N39  C05     0.00   0.0  0
 GKG  CONST_29  O45   C19  N38  C08   180.00   0.0  0
 GKG  CONST_30  O45   C19  N38  C18     0.00   0.0  0
 GKG  CONST_31  H351  C35  C36  C30   180.00   0.0  0
 GKG  CONST_32  H341  C34  C32  C31   180.00   0.0  0
 GKG  CONST_33  H311  C31  C32  C34   180.00   0.0  0
 GKG  CONST_34  H391  N39  C06  C18     0.00   0.0  0
 GKG  CONST_35  S52   N40  C07  C05   180.00   0.0  0
 GKG  CONST_36  H401  N40  C07  C05     0.00   0.0  0
 GKG  CONST_37  S52   N40  C07  O56     0.00   0.0  0
 GKG  Var_01    C03   C04  C12  C13    -4.31   0.0  0
 GKG  Var_02    C03   C11  C21  C10   -75.62  30.0  1
 GKG  Var_03    N39   C05  C14  C13  -105.30  30.0  3
 GKG  Var_04    C06   N39  C05  C13    76.61  30.0  1
 GKG  Var_05    C19   N38  C08  C17   152.44  30.0  3
 GKG  Var_06    C11   C21  C10  C20   152.70  30.0  1
 GKG  Var_07    C04   C03  C11  C21   160.26  30.0  1
 GKG  Var_08    C09   C20  C10  C21  -168.53  30.0  1
 GKG  Var_09    C14   C13  C12  C04  -148.48  30.0  1
 GKG  Var_10    C12   C13  C14  C05  -116.86  30.0  3
 GKG  Var_11    C12   C04  C03  C11  -132.44  30.0  1
 GKG  Var_12    C16   C01  O44  C17  -176.41  30.0  2
 GKG  Var_13    S52   C22  C23  C24  -103.30  30.0  1
 GKG  Var_14    H121  C12  C04  C03  -179.68   0.0  0
 GKG  Var_15    H241  C24  C23  C22  -104.20  30.0  1
 GKG  Var_16    O56   C07  C05  C13    13.58  30.0  3
 GKG  Var_17    O47   S52  C22  C24   -43.01  30.0  2
 GKG  Var_18    C34   C32  O51  C33     0.06  30.0  2
 GKG  Var_19    H372  C37  C22  C24    36.54  30.0  3
 GKG  Var_20    H151  C15  C16  C01    60.74  30.0  2
 GKG  Var_21    C07   N40  S52  C22    71.51  30.0  1
 GKG  Var_22    O50   C25  N41  C09   177.30  30.0  2
 GKG  Var_23    H332  C33  O51  C32   -61.28  30.0  3
 GKG  Var_24    N41   C25  O50  C26  -172.90  30.0  3
 GKG  Var_25    C29   C26  O50  C25   -66.06  30.0  3
 GKG  Var_26    F53   C28  C26  C27   -60.91  30.0  3
 GKG  Var_27    H292  C29  C26  C28  -173.97  30.0  3
 GKG  Var_28    H272  C27  C26  C28   -60.86  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
 GKG  chir_02  C17  O44  C02  C08  positiv
 GKG  chir_05  C09  N41  C19  C20  positiv
 GKG  chir_06  C18  N38  C06  C02  positiv
 GKG  chir_07  C13  C14  C05  C12  both
 GKG  chir_08  C22  C23  C24  C37  both
 GKG  chir_09  C05  C14  C13  C07  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
 GKG  plan-1  N41   0.020
 GKG  plan-1  O49   0.020
 GKG  plan-1  O50   0.020
 GKG  plan-1  C25   0.020
 GKG  plan-2  C05   0.020
 GKG  plan-2  C06   0.020
 GKG  plan-2  C18   0.020
 GKG  plan-2  N39   0.020
 GKG  plan-2  O46   0.020
 GKG  plan-2  H391  0.020
 GKG  plan-3  C05   0.020
 GKG  plan-3  C07   0.020
 GKG  plan-3  N40   0.020
 GKG  plan-3  O56   0.020
 GKG  plan-3  S52   0.020
 GKG  plan-3  H401  0.020
 GKG  plan-4  C15   0.020
 GKG  plan-4  C01   0.020
 GKG  plan-4  C16   0.020
 GKG  plan-4  C30   0.020
 GKG  plan-4  C31   0.020
 GKG  plan-4  C32   0.020
 GKG  plan-4  C34   0.020
 GKG  plan-4  C35   0.020
 GKG  plan-4  C36   0.020
 GKG  plan-4  N42   0.020
 GKG  plan-4  N43   0.020
 GKG  plan-4  O44   0.020
 GKG  plan-4  O51   0.020
 GKG  plan-4  H311  0.020
 GKG  plan-4  H341  0.020
 GKG  plan-4  H351  0.020
 GKG  plan-5  C08   0.020
 GKG  plan-5  C09   0.020
 GKG  plan-5  C18   0.020
 GKG  plan-5  C19   0.020
 GKG  plan-5  N38   0.020
 GKG  plan-5  O45   0.020
 GKG  plan-6  C13   0.020
 GKG  plan-6  C03   0.020
 GKG  plan-6  C04   0.020
 GKG  plan-6  C12   0.020
 GKG  plan-6  H041  0.020
 GKG  plan-6  H121  0.020

