# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Fri Mar 11 12:27:37 2022
#   Inital geometry file: a 247 line input string
#   Ligand name: 1-methylcyclopentyl [(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)OC7(C)CCCC7)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
 GKM  GKM  '1-methylcyclopentyl [(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  107  55  .  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_GKM
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
 GKM  C10   C  CH2   0  -0.467  -30.3609  -2.9779   -7.6211
 GKM  C13   C  CH1   0  -0.277  -27.3765   1.1576   -8.7911
 GKM  C15   C  CH3   0  -0.728  -29.1749   0.4984   -0.3076
 GKM  C17   C  CH1   0  -0.040  -27.7928  -2.3217   -3.0770
 GKM  C20   C  CH2   0  -0.468  -31.3857  -1.9327   -7.1856
 GKM  C21   C  CH2   0  -0.433  -30.3271  -3.2147   -9.1377
 GKM  C22   C  CT    0  -0.288  -22.7244  -2.2218   -6.4508
 GKM  C24   C  CH2   0  -0.477  -22.3449  -1.6124   -5.1298
 GKM  C26   C  CR5   0   0.195  -33.2331   1.7886   -2.8850
 GKM  C28   C  CH2   0  -0.479  -31.8451   2.3889   -2.6603
 GKM  C01   C  CR6   0   0.468  -27.4435  -1.2416   -0.9879
 GKM  C02   C  CH2   0  -0.514  -26.7668  -1.6566   -3.9828
 GKM  C03   C  CH2   0  -0.497  -29.4232  -0.8995   -9.8269
 GKM  C04   C  C1    0  -0.204  -28.3691  -0.1961  -10.6239
 GKM  C05   C  CT    0   0.048  -26.1692   0.9662   -7.8689
 GKM  C06   C  C     0   0.555  -27.0757  -0.5346   -6.2286
 GKM  C07   C  C     0   0.623  -24.9172   0.3709   -8.4224
 GKM  C08   C  CH2   0  -0.278  -28.9840  -2.5070   -3.9973
 GKM  C09   C  CH1   0  -0.177  -31.2349  -1.5068   -5.7242
 GKM  C11   C  CH2   0  -0.424  -29.2545  -2.4191   -9.8822
 GKM  C12   C  C1    0  -0.200  -27.4564   0.6710  -10.1818
 GKM  C14   C  CH2   0  -0.478  -26.5580   2.3272   -8.3767
 GKM  C16   C  CR6   0   0.139  -27.9212  -0.2666   -0.0408
 GKM  C18   C  CH1   0  -0.169  -27.6142  -0.6886   -4.8147
 GKM  C19   C  C     0   0.578  -29.9052  -0.7641   -5.5565
 GKM  C23   C  CH2   0  -0.459  -21.3750  -2.4855   -5.8516
 GKM  C27   C  CH2   0  -0.441  -34.0065   3.0018   -3.3993
 GKM  C29   C  CH3   0  -0.671  -33.8665   1.1249   -1.6786
 GKM  C30   C  CR66  0   0.276  -25.6374  -1.6827    0.3042
 GKM  C31   C  CR16  0  -0.460  -24.4406  -2.3885    0.5226
 GKM  C32   C  CR6   0   0.390  -23.7187  -2.1617    1.6746
 GKM  C33   C  CH3   0  -0.440  -22.0491  -3.7316    1.0776
 GKM  C34   C  CR16  0  -0.336  -24.1786  -1.2233    2.6303
 GKM  C35   C  CR16  0  -0.296  -25.3380  -0.5321    2.4193
 GKM  C36   C  CR66  0   0.180  -26.0944  -0.7452    1.2497
 GKM  C37   C  CH3   0  -0.657  -23.7570  -3.3166   -6.5331
 GKM  C53   C  CH2   0  -0.443  -33.0282   3.7358   -4.3285
 GKM  C54   C  CH2   0  -0.449  -31.6161   3.2930   -3.8759
 GKM  N38   N  NT    0  -0.467  -28.9145  -1.3354   -4.8590
 GKM  N39   N  NH1   0  -0.694  -26.4831   0.6493   -6.5159
 GKM  N40   N  NC1   0  -0.840  -24.1741  -0.3157   -7.4950
 GKM  N41   N  NH1   0  -0.655  -32.3183  -0.6185   -5.3680
 GKM  N42   N  N     0  -0.468  -26.3511  -1.9121   -0.8276
 GKM  N43   N  N     0  -0.401  -27.2418  -0.0499    1.0431
 GKM  O44   O  O2    0  -0.464  -28.2152  -1.4204   -2.0534
 GKM  O45   O  O     0  -0.493  -29.7483   0.3209   -6.1038
 GKM  O46   O  O     0  -0.434  -27.1267  -1.4433   -7.0330
 GKM  O47   O  OS    0  -0.641  -21.6310  -0.1854   -7.7530
 GKM  O48   O  OS    0  -0.637  -22.9232  -1.8732   -9.0633
 GKM  O49   O  O     0  -0.492  -31.7514  -0.6057   -3.1779
 GKM  O50   O  O2    0  -0.504  -33.2204   0.8941   -4.0303
 GKM  O51   O  O2    0  -0.466  -22.5683  -2.7778    1.9848
 GKM  O55   O  O     0  -0.438  -24.5736   0.4894   -9.5763
 GKM  S52   S  S     0   1.420  -22.7380  -1.1225   -7.8360
 GKM  H102  H  HCH2  0   0.231  -30.5985  -3.9146   -7.1094
 GKM  H101  H  HCH2  0   0.252  -29.3581  -2.6995   -7.2863
 GKM  H131  H  HCH1  0   0.296  -28.2879   1.0411   -8.2175
 GKM  H152  H  HCH3  0   0.252  -29.3884   1.1607    0.5284
 GKM  H153  H  HCH3  0   0.253  -29.0811   1.1017   -1.2124
 GKM  H151  H  HCH3  0   0.257  -30.0287  -0.1621   -0.4630
 GKM  H171  H  HCH1  0   0.288  -27.4457  -3.2609   -2.6452
 GKM  H201  H  HCH2  0   0.240  -31.3290  -1.0434   -7.8185
 GKM  H202  H  HCH2  0   0.254  -32.3924  -2.3390   -7.3163
 GKM  H212  H  HCH2  0   0.216  -31.3113  -3.0018   -9.5690
 GKM  H211  H  HCH2  0   0.231  -30.1427  -4.2747   -9.3278
 GKM  H242  H  HCH2  0   0.287  -22.8661  -2.0077   -4.2670
 GKM  H241  H  HCH2  0   0.290  -22.1267  -0.5532   -5.0742
 GKM  H282  H  HCH2  0   0.236  -31.8940   2.9861   -1.7456
 GKM  H281  H  HCH2  0   0.270  -31.0626   1.6472   -2.5119
 GKM  H022  H  HCH2  0   0.274  -26.3213  -2.4268   -4.6168
 GKM  H021  H  HCH2  0   0.289  -25.9642  -1.1573   -3.4436
 GKM  H032  H  HCH2  0   0.243  -29.4114  -0.5685   -8.7887
 GKM  H031  H  HCH2  0   0.223  -30.4091  -0.6390  -10.2297
 GKM  H041  H  H     0   0.232  -28.3457  -0.4439  -11.6820
 GKM  H082  H  HCH2  0   0.281  -29.9208  -2.5443   -3.4451
 GKM  H081  H  HCH2  0   0.262  -28.8691  -3.4335   -4.5648
 GKM  H091  H  HCH1  0   0.271  -31.2848  -2.3972   -5.0956
 GKM  H111  H  HCH2  0   0.218  -29.2443  -2.7379  -10.9294
 GKM  H112  H  HCH2  0   0.223  -28.2731  -2.6741   -9.4724
 GKM  H121  H  H     0   0.238  -26.7481   1.0805  -10.8908
 GKM  H142  H  HCH2  0   0.281  -25.8938   2.7772   -9.1039
 GKM  H141  H  HCH2  0   0.285  -26.9712   3.0196   -7.6538
 GKM  H181  H  HCH1  0   0.287  -27.6877   0.2857   -4.3210
 GKM  H232  H  HCH2  0   0.290  -21.2130  -3.4955   -5.4988
 GKM  H231  H  HCH2  0   0.288  -20.5025  -2.0184   -6.2877
 GKM  H271  H  HCH2  0   0.233  -34.2635   3.6257   -2.5399
 GKM  H272  H  HCH2  0   0.244  -34.9454   2.7228   -3.8815
 GKM  H293  H  HCH3  0   0.230  -33.9445   1.8475   -0.8657
 GKM  H291  H  HCH3  0   0.233  -34.8740   0.7740   -1.9085
 GKM  H292  H  HCH3  0   0.246  -33.2799   0.2815   -1.3210
 GKM  H311  H  HCR6  0   0.282  -24.1232  -3.0930   -0.2342
 GKM  H333  H  HCH3  0   0.264  -21.1261  -4.1025    1.5151
 GKM  H332  H  HCH3  0   0.232  -22.7351  -4.5699    0.9332
 GKM  H331  H  HCH3  0   0.232  -21.8258  -3.2868    0.1047
 GKM  H341  H  HCR6  0   0.271  -23.5976  -1.0620    3.5293
 GKM  H351  H  HCR6  0   0.267  -25.6915   0.1863    3.1478
 GKM  H373  H  HCH3  0   0.259  -23.7089  -3.9172   -5.6258
 GKM  H372  H  HCH3  0   0.250  -24.7701  -2.9223   -6.6154
 GKM  H371  H  HCH3  0   0.264  -23.5753  -3.9756   -7.3802
 GKM  H531  H  HCH2  0   0.231  -33.2023   3.4630   -5.3696
 GKM  H532  H  HCH2  0   0.230  -33.1591   4.8160   -4.2620
 GKM  H541  H  HCH2  0   0.231  -31.1085   2.7416   -4.6696
 GKM  H542  H  HCH2  0   0.232  -30.9767   4.1403   -3.6271
 GKM  H391  H  HNH1  0   0.413  -26.5177   1.3979   -5.8406
 GKM  H401  H  HNC1  0   0.442  -24.3974  -0.1984   -6.5135
 GKM  H411  H  HNH1  0   0.395  -32.6918  -0.0397   -6.1052
 GKM  C25   C  C     0   0.756  -32.3775  -0.1320   -4.1031

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
 GKM  C04  C12   double    1.334  0.020  1.334
 GKM  C04  C03   single    1.497  0.020  1.497
 GKM  C12  C13   single    1.476  0.020  1.476
 GKM  C11  C03   single    1.530  0.020  1.530
 GKM  C11  C21   single    1.529  0.020  1.529
 GKM  O55  C07   double    1.210  0.020  1.210
 GKM  O48  S52   double    1.451  0.020  1.451
 GKM  C21  C10   single    1.535  0.020  1.535
 GKM  O47  S52   double    1.453  0.020  1.453
 GKM  C13  C14   single    1.487  0.020  1.487
 GKM  C13  C05   single    1.531  0.020  1.531
 GKM  S52  N40   single    1.682  0.020  1.682
 GKM  S52  C22   single    1.769  0.020  1.769
 GKM  C07  C05   single    1.493  0.020  1.493
 GKM  C07  N40   single    1.372  0.020  1.372
 GKM  C14  C05   single    1.504  0.020  1.504
 GKM  C05  N39   single    1.425  0.020  1.425
 GKM  C10  C20   single    1.527  0.020  1.527
 GKM  C23  C22   single    1.500  0.020  1.500
 GKM  C23  C24   single    1.491  0.020  1.491
 GKM  C22  C37   single    1.507  0.020  1.507
 GKM  C22  C24   single    1.503  0.020  1.503
 GKM  C20  C09   single    1.530  0.020  1.530
 GKM  O46  C06   double    1.215  0.020  1.215
 GKM  N39  C06   single    1.355  0.020  1.355
 GKM  O45  C19   double    1.225  0.020  1.225
 GKM  C06  C18   single    1.521  0.020  1.521
 GKM  C09  C19   single    1.532  0.020  1.532
 GKM  C09  N41   single    1.446  0.020  1.446
 GKM  C19  N38   single    1.340  0.020  1.340
 GKM  N41  C25   single    1.357  0.020  1.357
 GKM  N38  C18   single    1.453  0.020  1.453
 GKM  N38  C08   single    1.456  0.020  1.456
 GKM  C18  C02   single    1.532  0.020  1.532
 GKM  C25  O50   single    1.330  0.020  1.330
 GKM  C25  O49   double    1.213  0.020  1.213
 GKM  O50  C26   single    1.453  0.020  1.453
 GKM  C08  C17   single    1.517  0.020  1.517
 GKM  C02  C17   single    1.522  0.020  1.522
 GKM  C53  C27   single    1.536  0.020  1.536
 GKM  C53  C54   single    1.548  0.020  1.548
 GKM  C27  C26   single    1.528  0.020  1.528
 GKM  C17  O44   single    1.428  0.020  1.428
 GKM  C26  C29   single    1.516  0.020  1.516
 GKM  C26  C28   single    1.529  0.020  1.529
 GKM  O44  C01   single    1.328  0.020  1.328
 GKM  C54  C28   single    1.532  0.020  1.532
 GKM  C01  N42   aromatic  1.292  0.020  1.292
 GKM  C01  C16   aromatic  1.441  0.020  1.441
 GKM  C15  C16   single    1.493  0.020  1.493
 GKM  N42  C30   aromatic  1.358  0.020  1.358
 GKM  C16  N43   aromatic  1.298  0.020  1.298
 GKM  C30  C31   aromatic  1.407  0.020  1.407
 GKM  C30  C36   aromatic  1.408  0.020  1.408
 GKM  N43  C36   aromatic  1.357  0.020  1.357
 GKM  C31  C32   aromatic  1.378  0.020  1.378
 GKM  C36  C35   aromatic  1.409  0.020  1.409
 GKM  C33  O51   single    1.415  0.020  1.415
 GKM  C32  O51   single    1.341  0.020  1.341
 GKM  C32  C34   aromatic  1.416  0.020  1.416
 GKM  C35  C34   aromatic  1.366  0.020  1.366
 GKM  C10  H102  single    0.970  0.020  1.090
 GKM  C10  H101  single    0.970  0.020  1.090
 GKM  C13  H131  single    0.970  0.020  1.090
 GKM  C15  H152  single    0.970  0.020  1.090
 GKM  C15  H153  single    0.970  0.020  1.090
 GKM  C15  H151  single    0.970  0.020  1.090
 GKM  C17  H171  single    0.970  0.020  1.090
 GKM  C20  H201  single    0.970  0.020  1.090
 GKM  C20  H202  single    0.970  0.020  1.090
 GKM  C21  H212  single    0.970  0.020  1.090
 GKM  C21  H211  single    0.970  0.020  1.090
 GKM  C24  H242  single    0.970  0.020  1.090
 GKM  C24  H241  single    0.970  0.020  1.090
 GKM  C28  H282  single    0.970  0.020  1.090
 GKM  C28  H281  single    0.970  0.020  1.090
 GKM  C02  H022  single    0.970  0.020  1.090
 GKM  C02  H021  single    0.970  0.020  1.090
 GKM  C03  H032  single    0.970  0.020  1.090
 GKM  C03  H031  single    0.970  0.020  1.090
 GKM  C04  H041  single    0.930  0.020  1.080
 GKM  C08  H082  single    0.970  0.020  1.090
 GKM  C08  H081  single    0.970  0.020  1.090
 GKM  C09  H091  single    0.970  0.020  1.090
 GKM  C11  H111  single    0.970  0.020  1.090
 GKM  C11  H112  single    0.970  0.020  1.090
 GKM  C12  H121  single    0.930  0.020  1.080
 GKM  C14  H142  single    0.970  0.020  1.090
 GKM  C14  H141  single    0.970  0.020  1.090
 GKM  C18  H181  single    0.970  0.020  1.090
 GKM  C23  H232  single    0.970  0.020  1.090
 GKM  C23  H231  single    0.970  0.020  1.090
 GKM  C27  H271  single    0.970  0.020  1.090
 GKM  C27  H272  single    0.970  0.020  1.090
 GKM  C29  H293  single    0.970  0.020  1.090
 GKM  C29  H291  single    0.970  0.020  1.090
 GKM  C29  H292  single    0.970  0.020  1.090
 GKM  C31  H311  single    0.930  0.020  1.080
 GKM  C33  H333  single    0.970  0.020  1.090
 GKM  C33  H332  single    0.970  0.020  1.090
 GKM  C33  H331  single    0.970  0.020  1.090
 GKM  C34  H341  single    0.930  0.020  1.080
 GKM  C35  H351  single    0.930  0.020  1.080
 GKM  C37  H373  single    0.970  0.020  1.090
 GKM  C37  H372  single    0.970  0.020  1.090
 GKM  C37  H371  single    0.970  0.020  1.090
 GKM  C53  H531  single    0.970  0.020  1.090
 GKM  C53  H532  single    0.970  0.020  1.090
 GKM  C54  H541  single    0.970  0.020  1.090
 GKM  C54  H542  single    0.970  0.020  1.090
 GKM  N39  H391  single    0.860  0.020  1.020
 GKM  N40  H401  single    0.860  0.020  1.020
 GKM  N41  H411  single    0.890  0.020  1.040

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
 GKM  H101  C10  H102  105.91  3.000
 GKM  H101  C10  C21   108.76  3.000
 GKM  H102  C10  C21   109.57  3.000
 GKM  H101  C10  C20   110.72  3.000
 GKM  H102  C10  C20   107.88  3.000
 GKM  C21   C10  C20   113.71  3.000
 GKM  H131  C13  C14   113.60  3.000
 GKM  H131  C13  C12   114.72  3.000
 GKM  C14   C13  C12   123.51  3.000
 GKM  H131  C13  C05   109.33  3.000
 GKM  C14   C13  C05    59.75  3.000
 GKM  C12   C13  C05   124.69  3.000
 GKM  H151  C15  H153  106.50  3.000
 GKM  H151  C15  H152  108.94  3.000
 GKM  H153  C15  H152  108.51  3.000
 GKM  H151  C15  C16   111.87  3.000
 GKM  H153  C15  C16   111.05  3.000
 GKM  H152  C15  C16   109.85  3.000
 GKM  H171  C17  O44   110.74  3.000
 GKM  H171  C17  C08   112.65  3.000
 GKM  O44   C17  C08   106.25  3.000
 GKM  H171  C17  C02   113.42  3.000
 GKM  O44   C17  C02   110.51  3.000
 GKM  C08   C17  C02   102.81  3.000
 GKM  H202  C20  H201  106.31  3.000
 GKM  H202  C20  C09   107.97  3.000
 GKM  H201  C20  C09   108.76  3.000
 GKM  H202  C20  C10   109.23  3.000
 GKM  H201  C20  C10   110.91  3.000
 GKM  C09   C20  C10   113.38  3.000
 GKM  H211  C21  H212  105.77  3.000
 GKM  H211  C21  C11   107.56  3.000
 GKM  H212  C21  C11   109.72  3.000
 GKM  H211  C21  C10   108.98  3.000
 GKM  H212  C21  C10   109.83  3.000
 GKM  C11   C21  C10   114.59  3.000
 GKM  S52   C22  C37   113.80  3.000
 GKM  C37   C22  C23   120.70  3.000
 GKM  S52   C22  C23   115.41  3.000
 GKM  C37   C22  C24   121.02  3.000
 GKM  C23   C22  C24    59.55  3.000
 GKM  S52   C22  C24   115.99  3.000
 GKM  H241  C24  H242  114.41  3.000
 GKM  H241  C24  C23   117.81  3.000
 GKM  H242  C24  C23   119.01  3.000
 GKM  H241  C24  C22   119.50  3.000
 GKM  H242  C24  C22   115.51  3.000
 GKM  C23   C24  C22    60.10  3.000
 GKM  O50   C26  C29   111.19  3.000
 GKM  C29   C26  C27   113.83  3.000
 GKM  O50   C26  C27   103.17  3.000
 GKM  C29   C26  C28   115.74  3.000
 GKM  C27   C26  C28   101.38  3.000
 GKM  O50   C26  C28   110.46  3.000
 GKM  H281  C28  H282  106.87  3.000
 GKM  H281  C28  C54   113.76  3.000
 GKM  H282  C28  C54   110.37  3.000
 GKM  H281  C28  C26   113.91  3.000
 GKM  H282  C28  C26   107.26  3.000
 GKM  C54   C28  C26   104.53  3.000
 GKM  O44   C01  N42   121.42  3.000
 GKM  N42   C01  C16   123.37  3.000
 GKM  O44   C01  C16   115.21  3.000
 GKM  H021  C02  H022  108.07  3.000
 GKM  H021  C02  C18   112.77  3.000
 GKM  H022  C02  C18   110.85  3.000
 GKM  H021  C02  C17   113.76  3.000
 GKM  H022  C02  C17   108.19  3.000
 GKM  C18   C02  C17   103.09  3.000
 GKM  H031  C03  H032  106.71  3.000
 GKM  H031  C03  C11   108.78  3.000
 GKM  H032  C03  C11   109.57  3.000
 GKM  H031  C03  C04   109.02  3.000
 GKM  H032  C03  C04   110.91  3.000
 GKM  C11   C03  C04   111.70  3.000
 GKM  H041  C04  C12   117.12  3.000
 GKM  H041  C04  C03   115.23  3.000
 GKM  C12   C04  C03   127.64  3.000
 GKM  N39   C05  C14   117.72  3.000
 GKM  N39   C05  C07   116.63  3.000
 GKM  C14   C05  C07   116.91  3.000
 GKM  N39   C05  C13   115.22  3.000
 GKM  C14   C05  C13    58.65  3.000
 GKM  C07   C05  C13   119.20  3.000
 GKM  O46   C06  N39   122.13  3.000
 GKM  N39   C06  C18   116.13  3.000
 GKM  O46   C06  C18   121.67  3.000
 GKM  O55   C07  N40   122.67  3.000
 GKM  N40   C07  C05   113.77  3.000
 GKM  O55   C07  C05   123.56  3.000
 GKM  H081  C08  H082  108.97  3.000
 GKM  H081  C08  N38   111.71  3.000
 GKM  H082  C08  N38   111.65  3.000
 GKM  H081  C08  C17   109.64  3.000
 GKM  H082  C08  C17   111.87  3.000
 GKM  N38   C08  C17   102.90  3.000
 GKM  H091  C09  N41   108.98  3.000
 GKM  H091  C09  C19   111.85  3.000
 GKM  N41   C09  C19   109.00  3.000
 GKM  H091  C09  C20   108.58  3.000
 GKM  N41   C09  C20   109.43  3.000
 GKM  C19   C09  C20   108.97  3.000
 GKM  H112  C11  H111  106.39  3.000
 GKM  H112  C11  C03   108.48  3.000
 GKM  H111  C11  C03   108.95  3.000
 GKM  H112  C11  C21   109.01  3.000
 GKM  H111  C11  C21   108.71  3.000
 GKM  C03   C11  C21   114.95  3.000
 GKM  H121  C12  C04   118.45  3.000
 GKM  H121  C12  C13   117.20  3.000
 GKM  C04   C12  C13   124.30  3.000
 GKM  H141  C14  H142  114.62  3.000
 GKM  H141  C14  C05   116.86  3.000
 GKM  H142  C14  C05   116.38  3.000
 GKM  H141  C14  C13   118.62  3.000
 GKM  H142  C14  C13   118.52  3.000
 GKM  C05   C14  C13    61.60  3.000
 GKM  N43   C16  C01   119.24  3.000
 GKM  N43   C16  C15   120.23  3.000
 GKM  C01   C16  C15   120.52  3.000
 GKM  H181  C18  N38   110.48  3.000
 GKM  H181  C18  C06   110.67  3.000
 GKM  N38   C18  C06   109.49  3.000
 GKM  H181  C18  C02   110.77  3.000
 GKM  N38   C18  C02   103.31  3.000
 GKM  C06   C18  C02   111.90  3.000
 GKM  O45   C19  N38   121.03  3.000
 GKM  N38   C19  C09   119.48  3.000
 GKM  O45   C19  C09   119.44  3.000
 GKM  H231  C23  H232  114.44  3.000
 GKM  H231  C23  C24   117.84  3.000
 GKM  H232  C23  C24   119.08  3.000
 GKM  H231  C23  C22   119.27  3.000
 GKM  H232  C23  C22   115.41  3.000
 GKM  C24   C23  C22    60.35  3.000
 GKM  H272  C27  H271  106.92  3.000
 GKM  H272  C27  C53   113.75  3.000
 GKM  H271  C27  C53   110.66  3.000
 GKM  H272  C27  C26   112.40  3.000
 GKM  H271  C27  C26   107.92  3.000
 GKM  C53   C27  C26   105.11  3.000
 GKM  H292  C29  H291  108.53  3.000
 GKM  H292  C29  H293  107.90  3.000
 GKM  H291  C29  H293  107.71  3.000
 GKM  H292  C29  C26   112.07  3.000
 GKM  H291  C29  C26   111.03  3.000
 GKM  H293  C29  C26   109.46  3.000
 GKM  N42   C30  C36   120.12  3.000
 GKM  C36   C30  C31   120.41  3.000
 GKM  N42   C30  C31   119.47  3.000
 GKM  H311  C31  C32   122.58  3.000
 GKM  H311  C31  C30   117.89  3.000
 GKM  C32   C31  C30   119.53  3.000
 GKM  O51   C32  C34   115.26  3.000
 GKM  C34   C32  C31   120.20  3.000
 GKM  O51   C32  C31   124.53  3.000
 GKM  H331  C33  H332  108.84  3.000
 GKM  H331  C33  H333  108.89  3.000
 GKM  H332  C33  H333  108.94  3.000
 GKM  H331  C33  O51   111.80  3.000
 GKM  H332  C33  O51   111.80  3.000
 GKM  H333  C33  O51   106.48  3.000
 GKM  H341  C34  C35   120.55  3.000
 GKM  H341  C34  C32   119.01  3.000
 GKM  C35   C34  C32   120.44  3.000
 GKM  H351  C35  C36   118.92  3.000
 GKM  H351  C35  C34   120.60  3.000
 GKM  C36   C35  C34   120.48  3.000
 GKM  N43   C36  C35   120.17  3.000
 GKM  C35   C36  C30   118.94  3.000
 GKM  N43   C36  C30   120.89  3.000
 GKM  H371  C37  H372  108.38  3.000
 GKM  H371  C37  H373  107.88  3.000
 GKM  H372  C37  H373  107.66  3.000
 GKM  H371  C37  C22   111.59  3.000
 GKM  H372  C37  C22   112.22  3.000
 GKM  H373  C37  C22   108.96  3.000
 GKM  H532  C53  H531  106.68  3.000
 GKM  H532  C53  C54   112.04  3.000
 GKM  H531  C53  C54   110.70  3.000
 GKM  H532  C53  C27   111.11  3.000
 GKM  H531  C53  C27   110.88  3.000
 GKM  C54   C53  C27   105.52  3.000
 GKM  H542  C54  H541  106.61  3.000
 GKM  H542  C54  C53   112.30  3.000
 GKM  H541  C54  C53   110.87  3.000
 GKM  H542  C54  C28   111.42  3.000
 GKM  H541  C54  C28   110.38  3.000
 GKM  C53   C54  C28   105.34  3.000
 GKM  C19   N38  C18   119.20  3.000
 GKM  C18   N38  C08   112.52  3.000
 GKM  C19   N38  C08   128.02  3.000
 GKM  H391  N39  C06   119.44  3.000
 GKM  H391  N39  C05   118.57  3.000
 GKM  C06   N39  C05   119.48  3.000
 GKM  H401  N40  S52   116.10  3.000
 GKM  H401  N40  C07   118.51  3.000
 GKM  S52   N40  C07   124.41  3.000
 GKM  H411  N41  C25   117.35  3.000
 GKM  H411  N41  C09   116.74  3.000
 GKM  C25   N41  C09   118.87  3.000
 GKM  C30   N42  C01   117.41  3.000
 GKM  C36   N43  C16   118.96  3.000
 GKM  C01   O44  C17   119.23  3.000
 GKM  C25   O50  C26   121.57  3.000
 GKM  C33   O51  C32   118.43  3.000
 GKM  O48   S52  O47   118.65  3.000
 GKM  O47   S52  N40   109.25  3.000
 GKM  O48   S52  N40   108.10  3.000
 GKM  N40   S52  C22    98.39  3.000
 GKM  O47   S52  C22   110.51  3.000
 GKM  O48   S52  C22   110.00  3.000
 GKM  O50   C25  O49   125.91  3.000
 GKM  O49   C25  N41   123.26  3.000
 GKM  O50   C25  N41   110.82  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
 GKM  CONST_01  C31   C30  N42  C01   180.00   0.0  0
 GKM  CONST_02  C36   C30  N42  C01     0.00   0.0  0
 GKM  CONST_03  C36   N43  C16  C01     0.00   0.0  0
 GKM  CONST_04  C30   N42  C01  C16     0.00   0.0  0
 GKM  CONST_05  C30   C36  N43  C16     0.00   0.0  0
 GKM  CONST_06  C35   C36  N43  C16   180.00   0.0  0
 GKM  CONST_07  C34   C32  C31  C30     0.00   0.0  0
 GKM  CONST_08  C34   C35  C36  C30     0.00   0.0  0
 GKM  CONST_09  N43   C36  C30  C31   180.00   0.0  0
 GKM  CONST_10  C35   C36  C30  C31     0.00   0.0  0
 GKM  CONST_11  C35   C34  C32  C31     0.00   0.0  0
 GKM  CONST_12  N42   C30  C31  C32   180.00   0.0  0
 GKM  CONST_13  C36   C30  C31  C32     0.00   0.0  0
 GKM  CONST_14  C36   C35  C34  C32     0.00   0.0  0
 GKM  CONST_15  N43   C36  C35  C34   180.00   0.0  0
 GKM  CONST_16  N42   C30  C36  C35   180.00   0.0  0
 GKM  CONST_17  N43   C16  C01  N42     0.00   0.0  0
 GKM  CONST_18  N43   C36  C30  N42     0.00   0.0  0
 GKM  CONST_19  C18   C06  N39  C05   180.00   0.0  0
 GKM  CONST_20  C09   C19  N38  C08     0.00   0.0  0
 GKM  CONST_21  C18   N38  C19  C09   180.00   0.0  0
 GKM  CONST_22  N42   C01  C16  C15   180.00   0.0  0
 GKM  CONST_23  C36   N43  C16  C15   180.00   0.0  0
 GKM  CONST_24  O44   C01  N42  C30   180.00   0.0  0
 GKM  CONST_25  O51   C32  C31  C30   180.00   0.0  0
 GKM  CONST_26  O51   C32  C34  C35   180.00   0.0  0
 GKM  CONST_27  O44   C01  C16  N43   180.00   0.0  0
 GKM  CONST_28  O46   C06  N39  C05     0.00   0.0  0
 GKM  CONST_29  O45   C19  N38  C08   180.00   0.0  0
 GKM  CONST_30  O45   C19  N38  C18     0.00   0.0  0
 GKM  CONST_31  H351  C35  C36  C30   180.00   0.0  0
 GKM  CONST_32  H341  C34  C32  C31   180.00   0.0  0
 GKM  CONST_33  H311  C31  C32  C34   180.00   0.0  0
 GKM  CONST_34  H391  N39  C06  C18     0.00   0.0  0
 GKM  CONST_35  S52   N40  C07  C05   180.00   0.0  0
 GKM  CONST_36  H401  N40  C07  C05     0.00   0.0  0
 GKM  CONST_37  S52   N40  C07  O55     0.00   0.0  0
 GKM  Var_01    C03   C04  C12  C13    -3.65   0.0  0
 GKM  Var_02    C03   C11  C21  C10   -63.58  30.0  1
 GKM  Var_03    N39   C05  C14  C13  -104.10  30.0  3
 GKM  Var_04    C06   N39  C05  C13    66.21  30.0  1
 GKM  Var_05    C19   N38  C08  C17  -157.08  30.0  3
 GKM  Var_06    C11   C21  C10  C20    95.94  30.0  1
 GKM  Var_07    C04   C03  C11  C21  -177.66  30.0  1
 GKM  Var_08    C09   C20  C10  C21  -168.98  30.0  1
 GKM  Var_09    C54   C53  C27  C26   -22.85  30.0  1
 GKM  Var_10    C53   C54  C28  C26    27.86  30.0  1
 GKM  Var_11    C27   C53  C54  C28    -3.08  30.0  1
 GKM  Var_12    C14   C13  C12  C04  -166.31  30.0  1
 GKM  Var_13    C12   C13  C14  C05  -113.83  30.0  3
 GKM  Var_14    C12   C04  C03  C11  -118.95  30.0  1
 GKM  Var_15    N42   C01  O44  C17    -3.33  30.0  2
 GKM  Var_16    S52   C22  C23  C24   106.46  30.0  1
 GKM  Var_17    H121  C12  C04  C03   178.93   0.0  0
 GKM  Var_18    H242  C24  C23  C22   104.43  30.0  1
 GKM  Var_19    O55   C07  C05  C13    29.61  30.0  1
 GKM  Var_20    O48   S52  C22  C24   171.56  30.0  2
 GKM  Var_21    C34   C32  O51  C33   179.85  30.0  2
 GKM  Var_22    H373  C37  C22  C24   -32.05  30.0  3
 GKM  Var_23    H152  C15  C16  C01   178.31  30.0  2
 GKM  Var_24    C07   N40  S52  C22  -159.01  30.0  3
 GKM  Var_25    N41   C25  O50  C26  -165.19  30.0  1
 GKM  Var_26    O50   C25  N41  C09   165.10  30.0  2
 GKM  Var_27    H333  C33  O51  C32   179.93  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
 GKM  chir_02  C17  C08  C02  O44  negativ
 GKM  chir_04  C26  C27  C29  C28  positiv
 GKM  chir_06  C09  N41  C20  C19  negativ
 GKM  chir_07  C18  N38  C06  C02  positiv
 GKM  chir_08  C13  C12  C14  C05  both
 GKM  chir_09  C22  C24  C37  C23  both
 GKM  chir_10  C05  C13  C07  C14  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
 GKM  plan-1  N41   0.020
 GKM  plan-1  O49   0.020
 GKM  plan-1  O50   0.020
 GKM  plan-1  C25   0.020
 GKM  plan-2  C05   0.020
 GKM  plan-2  C06   0.020
 GKM  plan-2  C18   0.020
 GKM  plan-2  N39   0.020
 GKM  plan-2  O46   0.020
 GKM  plan-2  H391  0.020
 GKM  plan-3  C05   0.020
 GKM  plan-3  C07   0.020
 GKM  plan-3  N40   0.020
 GKM  plan-3  O55   0.020
 GKM  plan-3  S52   0.020
 GKM  plan-3  H401  0.020
 GKM  plan-4  C08   0.020
 GKM  plan-4  C09   0.020
 GKM  plan-4  C18   0.020
 GKM  plan-4  C19   0.020
 GKM  plan-4  N38   0.020
 GKM  plan-4  O45   0.020
 GKM  plan-5  C15   0.020
 GKM  plan-5  C01   0.020
 GKM  plan-5  C16   0.020
 GKM  plan-5  C30   0.020
 GKM  plan-5  C31   0.020
 GKM  plan-5  C32   0.020
 GKM  plan-5  C34   0.020
 GKM  plan-5  C35   0.020
 GKM  plan-5  C36   0.020
 GKM  plan-5  N42   0.020
 GKM  plan-5  N43   0.020
 GKM  plan-5  O44   0.020
 GKM  plan-5  O51   0.020
 GKM  plan-5  H311  0.020
 GKM  plan-5  H341  0.020
 GKM  plan-5  H351  0.020
 GKM  plan-6  C13   0.020
 GKM  plan-6  C03   0.020
 GKM  plan-6  C04   0.020
 GKM  plan-6  C12   0.020
 GKM  plan-6  H041  0.020
 GKM  plan-6  H121  0.020

