# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version 1.18.1-3865-
#   - file written: Sun May 24 05:16:25 2020
#   Inital geometry file: a 260 line input string
#   Ligand name: (2R,6S,12Z,13aS,14aR,16aS)-6-[(N-acetyl-3-methyl-L-valyl)amino]-2-[(7-methoxy-3-methylquinoxalin-2-yl)oxy]-N-[(1-methylcyclopropyl)sulfonyl]-5,16-dioxo-1,2,3,6,7,8,9,10,11,13a,14,15,16,16a-tetradecahydrocyclopropa[e]pyrrolo[1,2-a][1,4]diazacyclopentadecine-14a(5H)-carboxamide
#   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)[C@@H](NC(C)=O)C(C)(C)C)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
 GKA  GKA  (2R,6S,12Z,13aS,14aR,16aS)-6-[(N-acetyl-3-methyl-L-valyl)amino]-2-[(7-methoxy-3-methylquinoxalin-2-yl)oxy]-N-[(1-methylcyclopropyl)sulfonyl]-5,16-dioxo-1,2,3,6,7,8,9,10,11,13a,14,15,16,16a-tetradecahydrocyclopropa[e]pyrrolo[1,2-a][1,4]diazacyclopentadecine-14a(5H)-carboxamide  ligand  112  57  .  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_GKA
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
 GKA  C10   C  CR6   0   0.467  -27.6817  -1.1058   -1.2236
 GKA  C13   C  CR15  0  -0.168  -27.6536  -0.6264   -5.0584
 GKA  C15   C  CH2   0  -0.448  -31.3061  -1.8720   -7.6605
 GKA  C17   C  CH2   0  -0.497  -29.1513  -0.8895  -10.1973
 GKA  C20   C  C     0   0.553  -27.0310  -0.5200   -6.4433
 GKA  C22   C  CT    0  -0.290  -22.7143  -2.3129   -6.3546
 GKA  C24   C  CH2   0  -0.458  -21.4087  -2.5769   -5.6661
 GKA  C26   C  CH1   0  -0.126  -33.8938   0.5076   -4.3673
 GKA  C28   C  CR16  0  -0.460  -24.7083  -2.2205    0.3676
 GKA  C01   C  CH2   0  -0.289  -29.1030  -2.4030   -4.2819
 GKA  C02   C  CH1   0  -0.206  -31.2037  -1.4587   -6.1917
 GKA  C03   C  CH2   0  -0.472  -30.2715  -2.9279   -8.0466
 GKA  C04   C  CH2   0  -0.427  -29.0217  -2.4132  -10.2375
 GKA  C05   C  C1    0  -0.199  -27.1224   0.6237  -10.4375
 GKA  C06   C  CH1   0  -0.276  -27.1204   1.1255   -9.0499
 GKA  C07   C  CH2   0  -0.479  -26.3064   2.2850   -8.6003
 GKA  C08   C  CH3   0  -0.731  -29.4513   0.6137   -0.5875
 GKA  C09   C  CR6   0   0.142  -28.1868  -0.1248   -0.2980
 GKA  C11   C  CR15  0  -0.036  -27.9617  -2.2222   -3.3001
 GKA  C12   C  CH2   0  -0.518  -26.8754  -1.5939   -4.1601
 GKA  C14   C  C     0   0.597  -29.8863  -0.7134   -5.9723
 GKA  C16   C  CH2   0  -0.433  -30.1626  -3.1710   -9.5585
 GKA  C18   C  C1    0  -0.205  -28.0294  -0.2220  -10.9298
 GKA  C19   C  CT    0   0.049  -25.9784   0.9246   -8.0501
 GKA  C23   C  CH2   0  -0.478  -22.3966  -1.6504   -5.0424
 GKA  C25   C  C     0   0.562  -32.8760  -0.6088   -4.6096
 GKA  C27   C  CR66  0   0.278  -25.9026  -1.5224    0.1140
 GKA  C29   C  CR6   0   0.390  -24.0109  -1.9730    1.5304
 GKA  C30   C  CH3   0  -0.439  -22.3198  -3.5402    0.9899
 GKA  C31   C  CR16  0  -0.336  -24.4940  -1.0219    2.4621
 GKA  C32   C  CR16  0  -0.295  -25.6512  -0.3387    2.2171
 GKA  C33   C  CR66  0   0.181  -26.3829  -0.5728    1.0355
 GKA  C34   C  CH3   0  -0.656  -23.7645  -3.3900   -6.4485
 GKA  C35   C  CT    0  -0.148  -33.2994   1.6822   -3.5425
 GKA  C37   C  CH3   0  -0.655  -32.0298   2.1950   -4.2257
 GKA  C38   C  CH3   0  -0.651  -32.9511   1.2815   -2.1070
 GKA  C39   C  CH3   0  -0.635  -34.3295   2.8163   -3.5187
 GKA  C56   C  CH3   0  -0.782  -36.9651  -1.5067   -3.4959
 GKA  N40   N  NR5   0  -0.475  -28.9649  -1.2464   -5.1583
 GKA  N41   N  NH1   0  -0.695  -26.3852   0.6399   -6.7148
 GKA  N42   N  NC1   0  -0.841  -24.0482  -0.4060   -7.5336
 GKA  N43   N  NH1   0  -0.622  -32.2937  -0.5877   -5.8204
 GKA  N44   N  NH1   0  -0.638  -35.0648  -0.0345   -3.7283
 GKA  N45   N  N     0  -0.467  -26.5911  -1.7697   -1.0292
 GKA  N46   N  N     0  -0.400  -27.5300   0.1114    0.7960
 GKA  O47   O  O2    0  -0.468  -28.4219  -1.3004   -2.3107
 GKA  O48   O  O     0  -0.491  -29.6786   0.3397   -6.5624
 GKA  O50   O  OS    0  -0.634  -22.7887  -2.0633   -8.9879
 GKA  O51   O  OS    0  -0.642  -21.4920  -0.3719   -7.6868
 GKA  O52   O  O     0  -0.478  -32.6104  -1.4339   -3.7501
 GKA  O53   O  O2    0  -0.466  -22.8646  -2.5785    1.8735
 GKA  O54   O  O     0  -0.497  -35.5937  -1.3663   -5.4564
 GKA  O57   O  O     0  -0.437  -24.2840   0.3879   -9.6422
 GKA  S55   S  S     0   1.421  -22.6278  -1.2727   -7.7829
 GKA  H131  H  HCR5  0   0.288  -27.7299   0.3614   -4.5932
 GKA  H151  H  HCH2  0   0.238  -31.2147  -0.9856   -8.2930
 GKA  H152  H  HCH2  0   0.251  -32.3108  -2.2682   -7.8295
 GKA  H172  H  HCH2  0   0.245  -29.1953  -0.5545   -9.1609
 GKA  H171  H  HCH2  0   0.222  -30.1030  -0.6038  -10.6613
 GKA  H241  H  HCH2  0   0.289  -21.2935  -3.5724   -5.2578
 GKA  H242  H  HCH2  0   0.287  -20.5008  -2.1513   -6.0710
 GKA  H261  H  HCH1  0   0.267  -34.1897   0.9241   -5.3371
 GKA  H281  H  HCR6  0   0.282  -24.3731  -2.9355   -0.3713
 GKA  H011  H  HCH2  0   0.282  -30.0709  -2.4209   -3.7830
 GKA  H012  H  HCH2  0   0.266  -28.9713  -3.3405   -4.8275
 GKA  H021  H  HCH1  0   0.278  -31.2698  -2.3530   -5.5732
 GKA  H031  H  HCH2  0   0.232  -30.5391  -3.8596   -7.5403
 GKA  H032  H  HCH2  0   0.254  -29.2835  -2.6552   -7.6649
 GKA  H041  H  HCH2  0   0.217  -28.9546  -2.7378  -11.2809
 GKA  H042  H  HCH2  0   0.226  -28.0764  -2.6934   -9.7639
 GKA  H051  H  H     0   0.236  -26.3591   1.0055  -11.1037
 GKA  H061  H  HCH1  0   0.297  -28.0690   1.0327   -8.5359
 GKA  H071  H  HCH2  0   0.281  -25.5893   2.7129   -9.2897
 GKA  H072  H  HCH2  0   0.284  -26.7503   2.9960   -7.9147
 GKA  H082  H  HCH3  0   0.255  -29.6536   1.3260    0.2089
 GKA  H083  H  HCH3  0   0.252  -29.3921   1.1555   -1.5329
 GKA  H081  H  HCH3  0   0.256  -30.2985  -0.0689   -0.6675
 GKA  H111  H  HCR5  0   0.290  -27.6576  -3.1617   -2.8380
 GKA  H122  H  HCH2  0   0.276  -26.4138  -2.3857   -4.7544
 GKA  H121  H  HCH2  0   0.291  -26.0921  -1.1004   -3.5887
 GKA  H161  H  HCH2  0   0.216  -31.1115  -2.9223  -10.0461
 GKA  H162  H  HCH2  0   0.231  -30.0061  -4.2371   -9.7386
 GKA  H181  H  H     0   0.232  -27.9438  -0.4816  -11.9819
 GKA  H232  H  HCH2  0   0.287  -22.9746  -1.9944   -4.1937
 GKA  H231  H  HCH2  0   0.290  -22.1554  -0.5948   -5.0227
 GKA  H303  H  HCH3  0   0.265  -21.4029  -3.8977    1.4506
 GKA  H301  H  HCH3  0   0.232  -22.9963  -4.3858    0.8430
 GKA  H302  H  HCH3  0   0.231  -22.0804  -3.1062    0.0160
 GKA  H311  H  HCR6  0   0.272  -23.9326  -0.8442    3.3704
 GKA  H321  H  HCR6  0   0.268  -26.0228   0.3889    2.9271
 GKA  H341  H  HCH3  0   0.260  -23.7874  -3.9431   -5.5104
 GKA  H342  H  HCH3  0   0.249  -24.7612  -2.9819   -6.6187
 GKA  H343  H  HCH3  0   0.264  -23.5415  -4.0962   -7.2464
 GKA  H372  H  HCH3  0   0.240  -31.6818   3.0943   -3.7153
 GKA  H371  H  HCH3  0   0.237  -31.2152   1.4708   -4.1938
 GKA  H373  H  HCH3  0   0.232  -32.2051   2.4555   -5.2711
 GKA  H383  H  HCH3  0   0.235  -32.5461   2.1469   -1.5798
 GKA  H381  H  HCH3  0   0.223  -33.8153   0.9450   -1.5299
 GKA  H382  H  HCH3  0   0.246  -32.2026   0.4919   -2.0706
 GKA  H391  H  HCH3  0   0.236  -33.9239   3.6806   -2.9904
 GKA  H392  H  HCH3  0   0.232  -34.5899   3.1358   -4.5294
 GKA  H393  H  HCH3  0   0.229  -35.2524   2.5310   -3.0121
 GKA  H562  H  HCH3  0   0.265  -37.8670  -1.5627   -4.1032
 GKA  H561  H  HCH3  0   0.270  -36.7246  -2.5202   -3.1718
 GKA  H563  H  HCH3  0   0.250  -37.1768  -0.9105   -2.6101
 GKA  H411  H  HNH1  0   0.411  -26.4300   1.3995   -6.0526
 GKA  H421  H  HNC1  0   0.442  -24.3258  -0.2707   -6.5687
 GKA  H431  H  HNH1  0   0.399  -32.5566   0.1314   -6.4762
 GKA  H441  H  HNH1  0   0.397  -35.2529   0.2037   -2.7693
 GKA  O49   O  O     0  -0.429  -27.0629  -1.4432   -7.2313
 GKA  C21   C  C     0   0.624  -24.7084   0.2919   -8.5133
 GKA  C36   C  C     0   0.527  -35.8255  -0.9704   -4.3226

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
 GKA  C18  C05   double    1.334  0.020  1.334
 GKA  C18  C17   single    1.497  0.020  1.497
 GKA  C05  C06   single    1.475  0.020  1.475
 GKA  C04  C17   single    1.530  0.020  1.530
 GKA  C04  C16   single    1.529  0.020  1.529
 GKA  O57  C21   double    1.210  0.020  1.210
 GKA  O50  S55   double    1.450  0.020  1.450
 GKA  C16  C03   single    1.535  0.020  1.535
 GKA  O51  S55   double    1.453  0.020  1.453
 GKA  C06  C07   single    1.486  0.020  1.486
 GKA  C06  C19   single    1.531  0.020  1.531
 GKA  C21  C19   single    1.493  0.020  1.493
 GKA  C21  N42   single    1.372  0.020  1.372
 GKA  S55  N42   single    1.682  0.020  1.682
 GKA  S55  C22   single    1.769  0.020  1.769
 GKA  C07  C19   single    1.504  0.020  1.504
 GKA  C19  N41   single    1.425  0.020  1.425
 GKA  C03  C15   single    1.528  0.020  1.528
 GKA  C24  C22   single    1.500  0.020  1.500
 GKA  C24  C23   single    1.491  0.020  1.491
 GKA  C22  C34   single    1.507  0.020  1.507
 GKA  C22  C23   single    1.504  0.020  1.504
 GKA  C15  C02   single    1.529  0.020  1.529
 GKA  O49  C20   double    1.214  0.020  1.214
 GKA  N41  C20   single    1.355  0.020  1.355
 GKA  O48  C14   double    1.225  0.020  1.225
 GKA  O54  C36   double    1.223  0.020  1.223
 GKA  C20  C13   single    1.522  0.020  1.522
 GKA  C02  C14   single    1.529  0.020  1.529
 GKA  C02  N43   single    1.444  0.020  1.444
 GKA  C14  N40   single    1.340  0.020  1.340
 GKA  N43  C25   single    1.344  0.020  1.344
 GKA  C36  C56   single    1.506  0.020  1.506
 GKA  C36  N44   single    1.345  0.020  1.345
 GKA  N40  C13   single    1.454  0.020  1.454
 GKA  N40  C01   single    1.458  0.020  1.458
 GKA  C13  C12   single    1.532  0.020  1.532
 GKA  C25  C26   single    1.530  0.020  1.530
 GKA  C25  O52   double    1.221  0.020  1.221
 GKA  C26  N44   single    1.440  0.020  1.440
 GKA  C26  C35   single    1.553  0.020  1.553
 GKA  C01  C11   single    1.516  0.020  1.516
 GKA  C12  C11   single    1.521  0.020  1.521
 GKA  C37  C35   single    1.530  0.020  1.530
 GKA  C35  C39   single    1.532  0.020  1.532
 GKA  C35  C38   single    1.531  0.020  1.531
 GKA  C11  O47   single    1.428  0.020  1.428
 GKA  O47  C10   single    1.329  0.020  1.329
 GKA  C10  N45   aromatic  1.292  0.020  1.292
 GKA  C10  C09   aromatic  1.440  0.020  1.440
 GKA  C08  C09   single    1.493  0.020  1.493
 GKA  N45  C27   aromatic  1.357  0.020  1.357
 GKA  C09  N46   aromatic  1.298  0.020  1.298
 GKA  C27  C28   aromatic  1.406  0.020  1.406
 GKA  C27  C33   aromatic  1.408  0.020  1.408
 GKA  N46  C33   aromatic  1.357  0.020  1.357
 GKA  C28  C29   aromatic  1.378  0.020  1.378
 GKA  C33  C32   aromatic  1.409  0.020  1.409
 GKA  C30  O53   single    1.415  0.020  1.415
 GKA  C29  O53   single    1.341  0.020  1.341
 GKA  C29  C31   aromatic  1.416  0.020  1.416
 GKA  C32  C31   aromatic  1.366  0.020  1.366
 GKA  C13  H131  single    0.970  0.020  1.090
 GKA  C15  H151  single    0.970  0.020  1.090
 GKA  C15  H152  single    0.970  0.020  1.090
 GKA  C17  H172  single    0.970  0.020  1.090
 GKA  C17  H171  single    0.970  0.020  1.090
 GKA  C24  H241  single    0.970  0.020  1.090
 GKA  C24  H242  single    0.970  0.020  1.090
 GKA  C26  H261  single    0.970  0.020  1.090
 GKA  C28  H281  single    0.930  0.020  1.080
 GKA  C01  H011  single    0.970  0.020  1.090
 GKA  C01  H012  single    0.970  0.020  1.090
 GKA  C02  H021  single    0.970  0.020  1.090
 GKA  C03  H031  single    0.970  0.020  1.090
 GKA  C03  H032  single    0.970  0.020  1.090
 GKA  C04  H041  single    0.970  0.020  1.090
 GKA  C04  H042  single    0.970  0.020  1.090
 GKA  C05  H051  single    0.930  0.020  1.080
 GKA  C06  H061  single    0.970  0.020  1.090
 GKA  C07  H071  single    0.970  0.020  1.090
 GKA  C07  H072  single    0.970  0.020  1.090
 GKA  C08  H082  single    0.970  0.020  1.090
 GKA  C08  H083  single    0.970  0.020  1.090
 GKA  C08  H081  single    0.970  0.020  1.090
 GKA  C11  H111  single    0.970  0.020  1.090
 GKA  C12  H122  single    0.970  0.020  1.090
 GKA  C12  H121  single    0.970  0.020  1.090
 GKA  C16  H161  single    0.970  0.020  1.090
 GKA  C16  H162  single    0.970  0.020  1.090
 GKA  C18  H181  single    0.930  0.020  1.080
 GKA  C23  H232  single    0.970  0.020  1.090
 GKA  C23  H231  single    0.970  0.020  1.090
 GKA  C30  H303  single    0.970  0.020  1.090
 GKA  C30  H301  single    0.970  0.020  1.090
 GKA  C30  H302  single    0.970  0.020  1.090
 GKA  C31  H311  single    0.930  0.020  1.080
 GKA  C32  H321  single    0.930  0.020  1.080
 GKA  C34  H341  single    0.970  0.020  1.090
 GKA  C34  H342  single    0.970  0.020  1.090
 GKA  C34  H343  single    0.970  0.020  1.090
 GKA  C37  H372  single    0.970  0.020  1.090
 GKA  C37  H371  single    0.970  0.020  1.090
 GKA  C37  H373  single    0.970  0.020  1.090
 GKA  C38  H383  single    0.970  0.020  1.090
 GKA  C38  H381  single    0.970  0.020  1.090
 GKA  C38  H382  single    0.970  0.020  1.090
 GKA  C39  H391  single    0.970  0.020  1.090
 GKA  C39  H392  single    0.970  0.020  1.090
 GKA  C39  H393  single    0.970  0.020  1.090
 GKA  C56  H562  single    0.970  0.020  1.090
 GKA  C56  H561  single    0.970  0.020  1.090
 GKA  C56  H563  single    0.970  0.020  1.090
 GKA  N41  H411  single    0.860  0.020  1.020
 GKA  N42  H421  single    0.860  0.020  1.020
 GKA  N43  H431  single    0.860  0.020  1.020
 GKA  N44  H441  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
 GKA  O47   C10  N45   121.19  3.000
 GKA  N45   C10  C09   123.34  3.000
 GKA  O47   C10  C09   115.47  3.000
 GKA  H131  C13  N40   110.56  3.000
 GKA  H131  C13  C12   110.85  3.000
 GKA  N40   C13  C12   103.24  3.000
 GKA  H131  C13  C20   110.62  3.000
 GKA  C12   C13  C20   111.70  3.000
 GKA  N40   C13  C20   109.65  3.000
 GKA  H152  C15  H151  106.34  3.000
 GKA  H152  C15  C03   109.44  3.000
 GKA  H151  C15  C03   110.96  3.000
 GKA  H152  C15  C02   107.94  3.000
 GKA  H151  C15  C02   109.33  3.000
 GKA  C03   C15  C02   112.59  3.000
 GKA  H171  C17  H172  106.69  3.000
 GKA  H171  C17  C18   109.10  3.000
 GKA  H172  C17  C18   111.01  3.000
 GKA  H171  C17  C04   108.77  3.000
 GKA  H172  C17  C04   109.54  3.000
 GKA  C18   C17  C04   111.58  3.000
 GKA  O49   C20  N41   122.23  3.000
 GKA  N41   C20  C13   115.92  3.000
 GKA  O49   C20  C13   121.77  3.000
 GKA  S55   C22  C34   113.83  3.000
 GKA  C34   C22  C23   121.09  3.000
 GKA  S55   C22  C23   115.79  3.000
 GKA  C23   C22  C24    59.53  3.000
 GKA  C34   C22  C24   120.62  3.000
 GKA  S55   C22  C24   115.57  3.000
 GKA  H242  C24  H241  114.45  3.000
 GKA  H242  C24  C23   117.92  3.000
 GKA  H241  C24  C23   118.97  3.000
 GKA  H242  C24  C22   119.33  3.000
 GKA  H241  C24  C22   115.34  3.000
 GKA  C23   C24  C22    60.38  3.000
 GKA  H261  C26  N44   108.43  3.000
 GKA  H261  C26  C35   106.60  3.000
 GKA  N44   C26  C35   111.11  3.000
 GKA  H261  C26  C25   108.46  3.000
 GKA  C35   C26  C25   112.41  3.000
 GKA  N44   C26  C25   109.67  3.000
 GKA  H281  C28  C29   122.57  3.000
 GKA  H281  C28  C27   117.91  3.000
 GKA  C29   C28  C27   119.52  3.000
 GKA  H012  C01  H011  108.77  3.000
 GKA  H012  C01  N40   111.66  3.000
 GKA  H011  C01  N40   111.88  3.000
 GKA  H012  C01  C11   109.57  3.000
 GKA  H011  C01  C11   111.98  3.000
 GKA  N40   C01  C11   102.90  3.000
 GKA  H021  C02  N43   107.66  3.000
 GKA  H021  C02  C14   111.77  3.000
 GKA  N43   C02  C14   108.63  3.000
 GKA  H021  C02  C15   108.62  3.000
 GKA  N43   C02  C15   111.07  3.000
 GKA  C14   C02  C15   109.10  3.000
 GKA  H032  C03  H031  105.79  3.000
 GKA  H032  C03  C16   108.61  3.000
 GKA  H031  C03  C16   109.78  3.000
 GKA  H032  C03  C15   110.56  3.000
 GKA  H031  C03  C15   107.82  3.000
 GKA  C16   C03  C15   113.97  3.000
 GKA  H042  C04  H041  106.48  3.000
 GKA  H042  C04  C16   109.01  3.000
 GKA  H041  C04  C16   108.79  3.000
 GKA  H042  C04  C17   108.48  3.000
 GKA  H041  C04  C17   109.00  3.000
 GKA  C16   C04  C17   114.76  3.000
 GKA  H051  C05  C18   118.40  3.000
 GKA  H051  C05  C06   117.25  3.000
 GKA  C18   C05  C06   124.29  3.000
 GKA  H061  C06  C19   109.40  3.000
 GKA  H061  C06  C07   113.76  3.000
 GKA  C19   C06  C07    59.75  3.000
 GKA  H061  C06  C05   114.59  3.000
 GKA  C19   C06  C05   124.78  3.000
 GKA  C07   C06  C05   123.40  3.000
 GKA  H072  C07  H071  114.52  3.000
 GKA  H072  C07  C19   116.86  3.000
 GKA  H071  C07  C19   116.49  3.000
 GKA  H072  C07  C06   118.63  3.000
 GKA  H071  C07  C06   118.58  3.000
 GKA  C19   C07  C06    61.60  3.000
 GKA  H081  C08  H083  106.81  3.000
 GKA  H081  C08  H082  108.60  3.000
 GKA  H083  C08  H082  108.63  3.000
 GKA  H081  C08  C09   111.26  3.000
 GKA  H083  C08  C09   111.58  3.000
 GKA  H082  C08  C09   109.85  3.000
 GKA  N46   C09  C08   120.15  3.000
 GKA  N46   C09  C10   119.23  3.000
 GKA  C08   C09  C10   120.62  3.000
 GKA  H111  C11  O47   110.63  3.000
 GKA  H111  C11  C12   113.35  3.000
 GKA  O47   C11  C12   110.80  3.000
 GKA  H111  C11  C01   112.44  3.000
 GKA  O47   C11  C01   106.44  3.000
 GKA  C12   C11  C01   102.75  3.000
 GKA  H121  C12  H122  108.07  3.000
 GKA  H121  C12  C11   113.86  3.000
 GKA  H122  C12  C11   108.06  3.000
 GKA  H121  C12  C13   112.77  3.000
 GKA  H122  C12  C13   110.69  3.000
 GKA  C11   C12  C13   103.27  3.000
 GKA  O48   C14  N40   121.20  3.000
 GKA  N40   C14  C02   119.06  3.000
 GKA  O48   C14  C02   119.73  3.000
 GKA  H162  C16  H161  105.80  3.000
 GKA  H162  C16  C04   107.68  3.000
 GKA  H161  C16  C04   109.65  3.000
 GKA  H162  C16  C03   109.09  3.000
 GKA  H161  C16  C03   109.93  3.000
 GKA  C04   C16  C03   114.32  3.000
 GKA  H181  C18  C05   117.06  3.000
 GKA  H181  C18  C17   115.23  3.000
 GKA  C05   C18  C17   127.70  3.000
 GKA  N41   C19  C07   117.49  3.000
 GKA  N41   C19  C06   115.17  3.000
 GKA  C07   C19  C06    58.65  3.000
 GKA  N41   C19  C21   116.69  3.000
 GKA  C07   C19  C21   117.10  3.000
 GKA  C06   C19  C21   119.19  3.000
 GKA  H231  C23  H232  114.48  3.000
 GKA  H231  C23  C24   117.75  3.000
 GKA  H232  C23  C24   118.95  3.000
 GKA  H231  C23  C22   119.49  3.000
 GKA  H232  C23  C22   115.53  3.000
 GKA  C24   C23  C22    60.08  3.000
 GKA  O52   C25  N43   123.42  3.000
 GKA  O52   C25  C26   121.76  3.000
 GKA  N43   C25  C26   114.80  3.000
 GKA  N45   C27  C33   120.08  3.000
 GKA  C33   C27  C28   120.43  3.000
 GKA  N45   C27  C28   119.49  3.000
 GKA  O53   C29  C31   115.24  3.000
 GKA  C31   C29  C28   120.20  3.000
 GKA  O53   C29  C28   124.56  3.000
 GKA  H302  C30  H301  108.86  3.000
 GKA  H302  C30  H303  108.89  3.000
 GKA  H301  C30  H303  108.95  3.000
 GKA  H302  C30  O53   111.77  3.000
 GKA  H301  C30  O53   111.81  3.000
 GKA  H303  C30  O53   106.48  3.000
 GKA  H311  C31  C32   120.51  3.000
 GKA  H311  C31  C29   119.03  3.000
 GKA  C32   C31  C29   120.45  3.000
 GKA  H321  C32  C33   118.91  3.000
 GKA  H321  C32  C31   120.63  3.000
 GKA  C33   C32  C31   120.47  3.000
 GKA  N46   C33  C32   120.20  3.000
 GKA  C32   C33  C27   118.93  3.000
 GKA  N46   C33  C27   120.87  3.000
 GKA  H343  C34  H342  108.40  3.000
 GKA  H343  C34  H341  107.83  3.000
 GKA  H342  C34  H341  107.77  3.000
 GKA  H343  C34  C22   111.50  3.000
 GKA  H342  C34  C22   112.28  3.000
 GKA  H341  C34  C22   108.90  3.000
 GKA  C39   C35  C38   109.40  3.000
 GKA  C38   C35  C37   108.53  3.000
 GKA  C39   C35  C37   108.46  3.000
 GKA  C38   C35  C26   112.77  3.000
 GKA  C39   C35  C26   108.10  3.000
 GKA  C37   C35  C26   109.50  3.000
 GKA  H373  C37  H371  107.84  3.000
 GKA  H373  C37  H372  107.61  3.000
 GKA  H371  C37  H372  107.18  3.000
 GKA  H373  C37  C35   111.98  3.000
 GKA  H371  C37  C35   112.59  3.000
 GKA  H372  C37  C35   109.39  3.000
 GKA  H382  C38  H381  107.64  3.000
 GKA  H382  C38  H383  107.69  3.000
 GKA  H381  C38  H383  106.42  3.000
 GKA  H382  C38  C35   112.19  3.000
 GKA  H381  C38  C35   113.34  3.000
 GKA  H383  C38  C35   109.26  3.000
 GKA  H393  C39  H392  107.74  3.000
 GKA  H393  C39  H391  107.27  3.000
 GKA  H392  C39  H391  107.77  3.000
 GKA  H393  C39  C35   112.48  3.000
 GKA  H392  C39  C35   111.26  3.000
 GKA  H391  C39  C35   110.12  3.000
 GKA  H563  C56  H561  108.05  3.000
 GKA  H563  C56  H562  108.72  3.000
 GKA  H561  C56  H562  107.49  3.000
 GKA  H563  C56  C36   113.50  3.000
 GKA  H561  C56  C36   109.09  3.000
 GKA  H562  C56  C36   109.81  3.000
 GKA  C14   N40  C01   128.00  3.000
 GKA  C01   N40  C13   112.49  3.000
 GKA  C14   N40  C13   119.49  3.000
 GKA  H411  N41  C19   118.52  3.000
 GKA  H411  N41  C20   119.47  3.000
 GKA  C19   N41  C20   119.66  3.000
 GKA  H421  N42  S55   116.18  3.000
 GKA  H421  N42  C21   118.70  3.000
 GKA  S55   N42  C21   124.22  3.000
 GKA  H431  N43  C25   118.97  3.000
 GKA  H431  N43  C02   117.38  3.000
 GKA  C25   N43  C02   123.33  3.000
 GKA  H441  N44  C36   118.71  3.000
 GKA  H441  N44  C26   119.08  3.000
 GKA  C36   N44  C26   121.73  3.000
 GKA  C27   N45  C10   117.48  3.000
 GKA  C33   N46  C09   119.00  3.000
 GKA  C11   O47  C10   118.79  3.000
 GKA  C30   O53  C29   118.43  3.000
 GKA  O51   S55  O50   118.66  3.000
 GKA  O51   S55  N42   109.32  3.000
 GKA  O50   S55  N42   108.08  3.000
 GKA  N42   S55  C22    98.16  3.000
 GKA  O51   S55  C22   110.45  3.000
 GKA  O50   S55  C22   110.18  3.000
 GKA  O57   C21  N42   122.53  3.000
 GKA  N42   C21  C19   113.79  3.000
 GKA  O57   C21  C19   123.67  3.000
 GKA  O54   C36  N44   121.86  3.000
 GKA  N44   C36  C56   115.67  3.000
 GKA  O54   C36  C56   122.47  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
 GKA  CONST_01  C28   C27  N45  C10   180.00   0.0  0
 GKA  CONST_02  C33   C27  N45  C10     0.00   0.0  0
 GKA  CONST_03  C33   N46  C09  C10     0.00   0.0  0
 GKA  CONST_04  N46   C33  C27  C28   180.00   0.0  0
 GKA  CONST_05  C32   C33  C27  C28     0.00   0.0  0
 GKA  CONST_06  C32   C31  C29  C28     0.00   0.0  0
 GKA  CONST_07  C27   N45  C10  C09     0.00   0.0  0
 GKA  CONST_08  C27   C33  N46  C09     0.00   0.0  0
 GKA  CONST_09  C32   C33  N46  C09   180.00   0.0  0
 GKA  CONST_10  C31   C29  C28  C27     0.00   0.0  0
 GKA  CONST_11  C31   C32  C33  C27     0.00   0.0  0
 GKA  CONST_12  N45   C27  C28  C29   180.00   0.0  0
 GKA  CONST_13  C33   C27  C28  C29     0.00   0.0  0
 GKA  CONST_14  C33   C32  C31  C29     0.00   0.0  0
 GKA  CONST_15  N46   C33  C32  C31   180.00   0.0  0
 GKA  CONST_16  N45   C27  C33  C32   180.00   0.0  0
 GKA  CONST_17  N46   C09  C10  N45     0.00   0.0  0
 GKA  CONST_18  N46   C33  C27  N45     0.00   0.0  0
 GKA  CONST_19  C19   N41  C20  C13   180.00   0.0  0
 GKA  CONST_20  C02   C14  N40  C13   180.00   0.0  0
 GKA  CONST_21  C02   C14  N40  C01     0.00   0.0  0
 GKA  CONST_22  N45   C10  C09  C08   180.00   0.0  0
 GKA  CONST_23  C33   N46  C09  C08   180.00   0.0  0
 GKA  CONST_24  O47   C10  N45  C27   180.00   0.0  0
 GKA  CONST_25  O53   C29  C28  C27   180.00   0.0  0
 GKA  CONST_26  O53   C29  C31  C32   180.00   0.0  0
 GKA  CONST_27  O47   C10  C09  N46   180.00   0.0  0
 GKA  CONST_28  O48   C14  N40  C13     0.00   0.0  0
 GKA  CONST_29  O48   C14  N40  C01   180.00   0.0  0
 GKA  CONST_30  O49   C20  N41  C19     0.00   0.0  0
 GKA  CONST_31  H311  C31  C29  C28   180.00   0.0  0
 GKA  CONST_32  H321  C32  C33  C27   180.00   0.0  0
 GKA  CONST_33  H281  C28  C29  C31   180.00   0.0  0
 GKA  CONST_34  H411  N41  C20  C13     0.00   0.0  0
 GKA  CONST_35  C02   N43  C25  C26   180.00   0.0  0
 GKA  CONST_36  O52   C25  N43  C02     0.00   0.0  0
 GKA  CONST_37  S55   N42  C21  C19   180.00   0.0  0
 GKA  CONST_38  H421  N42  C21  C19     0.00   0.0  0
 GKA  CONST_39  O54   C36  N44  C26     0.00   0.0  0
 GKA  CONST_40  C56   C36  N44  C26   180.00   0.0  0
 GKA  CONST_41  S55   N42  C21  O57     0.00   0.0  0
 GKA  CONST_42  H431  N43  C25  C26     0.00   0.0  0
 GKA  CONST_43  H441  N44  C36  C56     0.00   0.0  0
 GKA  Var_01    C06   C05  C18  C17    -3.93   0.0  0
 GKA  Var_02    C11   C01  N40  C13    17.36  30.0  3
 GKA  Var_03    C04   C16  C03  C15    97.43  30.0  1
 GKA  Var_04    C03   C16  C04  C17   -64.05  30.0  1
 GKA  Var_05    C06   C19  N41  C20    65.76  30.0  1
 GKA  Var_06    C16   C03  C15  C02  -168.90  30.0  1
 GKA  Var_07    C05   C18  C17  C04  -119.17  30.0  1
 GKA  Var_08    C19   C07  C06  C05  -113.99  30.0  3
 GKA  Var_09    C18   C05  C06  C07  -165.65  30.0  1
 GKA  Var_10    C18   C17  C04  C16  -177.63  30.0  1
 GKA  Var_11    S55   C22  C23  C24  -105.78  30.0  1
 GKA  Var_12    N45   C10  O47  C11    -2.66  30.0  2
 GKA  Var_13    H181  C18  C05  C06   177.40   0.0  0
 GKA  Var_14    H232  C23  C24  C22   104.48  30.0  1
 GKA  Var_15    O50   S55  C22  C24   105.99  30.0  2
 GKA  Var_16    O57   C21  C19  C06    30.13  30.0  1
 GKA  Var_17    C31   C29  O53  C30  -179.91  30.0  3
 GKA  Var_18    H082  C08  C09  C10  -178.45  30.0  2
 GKA  Var_19    H341  C34  C22  C24    39.13  30.0  3
 GKA  Var_20    C22   S55  N42  C21  -160.63  30.0  1
 GKA  Var_21    H303  C30  O53  C29   179.72  30.0  3
 GKA  Var_22    H372  C37  C35  C26   173.15  30.0  3
 GKA  Var_23    H391  C39  C35  C26  -177.05  30.0  3
 GKA  Var_24    H383  C38  C35  C26  -179.64  30.0  3
 GKA  Var_25    H562  C56  C36  N44   135.44  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
 GKA  chir_01  C13  C20  N40  C12  negativ
 GKA  chir_03  C26  C25  N44  C35  negativ
 GKA  chir_04  C02  N43  C14  C15  positiv
 GKA  chir_06  C11  C01  C12  O47  negativ
 GKA  chir_07  C22  C24  C34  C23  both
 GKA  chir_08  C06  C19  C07  C05  both
 GKA  chir_09  C19  C07  C21  C06  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
 GKA  plan-1  C17   0.020
 GKA  plan-1  C05   0.020
 GKA  plan-1  C06   0.020
 GKA  plan-1  C18   0.020
 GKA  plan-1  H051  0.020
 GKA  plan-1  H181  0.020
 GKA  plan-2  C13   0.020
 GKA  plan-2  C20   0.020
 GKA  plan-2  C19   0.020
 GKA  plan-2  N41   0.020
 GKA  plan-2  H411  0.020
 GKA  plan-2  O49   0.020
 GKA  plan-3  C13   0.020
 GKA  plan-3  C01   0.020
 GKA  plan-3  C02   0.020
 GKA  plan-3  C14   0.020
 GKA  plan-3  N40   0.020
 GKA  plan-3  O48   0.020
 GKA  plan-4  C10   0.020
 GKA  plan-4  C28   0.020
 GKA  plan-4  C08   0.020
 GKA  plan-4  C09   0.020
 GKA  plan-4  C27   0.020
 GKA  plan-4  C29   0.020
 GKA  plan-4  C31   0.020
 GKA  plan-4  C32   0.020
 GKA  plan-4  C33   0.020
 GKA  plan-4  N45   0.020
 GKA  plan-4  N46   0.020
 GKA  plan-4  O47   0.020
 GKA  plan-4  O53   0.020
 GKA  plan-4  H281  0.020
 GKA  plan-4  H311  0.020
 GKA  plan-4  H321  0.020
 GKA  plan-5  C19   0.020
 GKA  plan-5  N42   0.020
 GKA  plan-5  O57   0.020
 GKA  plan-5  S55   0.020
 GKA  plan-5  H421  0.020
 GKA  plan-5  C21   0.020
 GKA  plan-6  C26   0.020
 GKA  plan-6  C56   0.020
 GKA  plan-6  N44   0.020
 GKA  plan-6  O54   0.020
 GKA  plan-6  H441  0.020
 GKA  plan-6  C36   0.020
 GKA  plan-7  C26   0.020
 GKA  plan-7  C02   0.020
 GKA  plan-7  C25   0.020
 GKA  plan-7  N43   0.020
 GKA  plan-7  O52   0.020
 GKA  plan-7  H431  0.020

