# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version 1.18.1-3865-
#   - file written: Sun May 24 19:06:49 2020
#   Inital geometry file: a 262 line input string
#   Ligand name: methyl [(2S)-1-{[(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]amino}-3,3-dimethyl-1-oxobutan-2-yl]carbamate
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: COC(=O)N[C@H](C(=O)N[C@H]1CCCCC\C=C/[C@@H]2C[C@]2(NC(=O)[C@@H]3C[C@H](CN3C1=O)Oc4nc5cc(OC)ccc5nc4C)C(=O)N[S](=O)(=O)C6(C)CC6)C(C)(C)C
#
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
 GK7  GK7  'methyl [(2S)-1-{[(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]amino}-3,3-dimethyl-1-oxobutan-2-yl]carbamate'  ligand  113  58  .  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_GK7
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
 GK7  C10   C  CR6   0   0.467  -13.9324  -15.8423  16.0068
 GK7  C13   C  CH2   0  -0.519  -13.1027  -18.7635  16.5314
 GK7  C20   C  CH2   0  -0.497  -15.2745  -24.8448  15.8478
 GK7  C21   C  C1    0  -0.206  -14.1292  -25.5730  15.2159
 GK7  C22   C  CT    0   0.049  -12.0928  -22.6739  14.1046
 GK7  C24   C  C     0   0.556  -13.2082  -21.0616  15.4895
 GK7  C01   C  CH2   0  -0.290  -15.3417  -18.9063  17.3058
 GK7  C02   C  CH1   0  -0.207  -17.3980  -20.8597  16.3563
 GK7  C03   C  CH2   0  -0.471  -16.4700  -22.6966  17.8493
 GK7  C04   C  CH2   0  -0.426  -15.1818  -24.8737  17.3747
 GK7  C05   C  C1    0  -0.198  -13.2046  -25.0803  14.3897
 GK7  C06   C  CH1   0  -0.275  -13.2049  -23.6989  13.8704
 GK7  C07   C  CH2   0  -0.480  -12.3487  -23.2520  12.7402
 GK7  C08   C  CH3   0  -0.731  -15.6802  -15.2306  14.2564
 GK7  C09   C  CR6   0   0.142  -14.4296  -14.9267  15.0126
 GK7  C12   C  CH1   0  -0.035  -14.2100  -17.9120  17.1338
 GK7  C14   C  CH1   0  -0.167  -13.8525  -19.6850  15.5630
 GK7  C16   C  C     0   0.596  -16.0728  -20.6310  15.6276
 GK7  C18   C  CH2   0  -0.448  -17.4921  -22.3273  16.7758
 GK7  C19   C  CH2   0  -0.433  -16.3491  -24.2063  18.1016
 GK7  C32   C  CT    0  -0.287   -8.9340  -20.8172  17.3616
 GK7  C33   C  CH2   0  -0.458   -7.6532  -20.0832  17.6254
 GK7  C34   C  CH2   0  -0.475   -8.6444  -19.5148  16.6675
 GK7  C38   C  CH1   0  -0.126  -20.0851  -19.0781  14.3452
 GK7  C41   C  CR66  0   0.278  -12.1704  -14.4879  16.4423
 GK7  C42   C  CR16  0  -0.460  -10.9882  -14.2212  17.1560
 GK7  C43   C  CR6   0   0.391  -10.2962  -13.0546  16.9119
 GK7  C46   C  CR16  0  -0.336  -10.7732  -12.1315  15.9493
 GK7  C47   C  CR16  0  -0.295  -11.9184  -12.3892  15.2509
 GK7  C48   C  CR66  0   0.180  -12.6438  -13.5756  15.4806
 GK7  C50   C  CH3   0  -0.656   -9.9955  -20.9153  18.4271
 GK7  C51   C  CT    0  -0.146  -19.4857  -18.2647  13.1647
 GK7  C55   C  CH3   0  -0.416  -23.8968  -18.7490  17.1900
 GK7  C56   C  CH3   0  -0.655  -18.2158  -18.9546  12.6622
 GK7  C57   C  CH3   0  -0.652  -19.1369  -16.8259  13.5533
 GK7  C58   C  CH3   0  -0.634  -20.5123  -18.2490  12.0272
 GK7  N15   N  NT    0  -0.475  -15.1730  -19.7941  16.1618
 GK7  N23   N  NH1   0  -0.695  -12.5370  -21.3425  14.3476
 GK7  N35   N  NH1   0  -0.622  -18.4798  -20.5041  15.4677
 GK7  N39   N  NH1   0  -0.671  -21.2629  -18.4336  14.8632
 GK7  N40   N  N     0  -0.467  -12.8535  -15.6350  16.6858
 GK7  N49   N  N     0  -0.400  -13.7784  -13.8285  14.7805
 GK7  O11   O  O2    0  -0.468  -14.6662  -16.9345  16.1974
 GK7  O17   O  O     0  -0.491  -15.8408  -21.2327  14.5862
 GK7  O25   O  O     0  -0.435  -13.2442  -21.8347  16.4256
 GK7  O30   O  OS    0  -0.635   -8.9351  -23.4563  17.1794
 GK7  O31   O  OS    0  -0.641   -7.6461  -22.1631  15.4748
 GK7  O44   O  O2    0  -0.466   -9.1607  -12.6997  17.5310
 GK7  O53   O  O     0  -0.512  -21.8199  -20.1449  16.2380
 GK7  O54   O  O2    0  -0.479  -23.0148  -18.2333  16.1982
 GK7  S29   S  S     0   1.419   -8.7933  -22.2681  16.3598
 GK7  H132  H  HCH2  0   0.277  -12.6447  -19.3412  17.3373
 GK7  H131  H  HCH2  0   0.290  -12.3207  -18.1869  16.0420
 GK7  H201  H  HCH2  0   0.245  -15.3183  -23.8113  15.5037
 GK7  H202  H  HCH2  0   0.223  -16.2151  -25.3187  15.5426
 GK7  H211  H  H     0   0.232  -14.0400  -26.6214  15.4890
 GK7  H011  H  HCH2  0   0.283  -16.3163  -18.4205  17.3022
 GK7  H012  H  HCH2  0   0.266  -15.2187  -19.4394  18.2517
 GK7  H021  H  HCH1  0   0.279  -17.4816  -20.2368  17.2462
 GK7  H032  H  HCH2  0   0.252  -15.4824  -22.3073  17.5866
 GK7  H031  H  HCH2  0   0.233  -16.7539  -22.1872  18.7744
 GK7  H041  H  HCH2  0   0.218  -15.1076  -25.9141  17.7069
 GK7  H042  H  HCH2  0   0.223  -14.2499  -24.3857  17.6744
 GK7  H051  H  H     0   0.238  -12.4238  -25.7421  14.0360
 GK7  H061  H  HCH1  0   0.295  -14.1663  -23.2016  13.9139
 GK7  H071  H  HCH2  0   0.284  -12.7719  -22.5861  11.9984
 GK7  H072  H  HCH2  0   0.281  -11.6009  -23.9351  12.3572
 GK7  H083  H  HCH3  0   0.256  -15.8770  -14.4406  13.5355
 GK7  H082  H  HCH3  0   0.252  -15.6058  -16.1793  13.7224
 GK7  H081  H  HCH3  0   0.256  -16.5376  -15.3119  14.9262
 GK7  H121  H  HCH1  0   0.290  -13.9265  -17.4390  18.0744
 GK7  H141  H  HCH1  0   0.290  -13.9173  -19.2350  14.5673
 GK7  H181  H  HCH2  0   0.252  -18.5012  -22.5052  17.1567
 GK7  H182  H  HCH2  0   0.239  -17.3786  -22.9642  15.8950
 GK7  H191  H  HCH2  0   0.217  -17.2854  -24.7065  17.8312
 GK7  H192  H  HCH2  0   0.231  -16.2169  -24.3806  19.1719
 GK7  H332  H  HCH2  0   0.288   -6.7266  -20.4717  17.2257
 GK7  H331  H  HCH2  0   0.289   -7.5675  -19.6441  18.6107
 GK7  H342  H  HCH2  0   0.290   -8.3885  -19.5176  15.6153
 GK7  H341  H  HCH2  0   0.282   -9.2521  -18.6742  16.9783
 GK7  H381  H  HCH1  0   0.271  -20.3706  -20.0540  13.9366
 GK7  H421  H  HCR6  0   0.282  -10.6578  -14.9536  17.8800
 GK7  H452  H  HCH3  0   0.265   -7.7106  -13.1072  18.8675
 GK7  H453  H  HCH3  0   0.232   -9.3060  -13.7195  19.3431
 GK7  H451  H  HCH3  0   0.231   -8.3730  -14.5502  18.0783
 GK7  H461  H  HCR6  0   0.272  -10.2169  -11.2193  15.7755
 GK7  H471  H  HCR6  0   0.268  -12.2853  -11.6860  14.5144
 GK7  H501  H  HCH3  0   0.258  -10.0649  -19.9599  18.9459
 GK7  H502  H  HCH3  0   0.249  -10.9782  -21.1414  18.0120
 GK7  H503  H  HCH3  0   0.265   -9.7495  -21.6774  19.1645
 GK7  H551  H  HCH3  0   0.248  -24.6429  -17.9769  17.3547
 GK7  H553  H  HCH3  0   0.235  -24.3932  -19.6597  16.8549
 GK7  H552  H  HCH3  0   0.235  -23.3766  -18.9486  18.1267
 GK7  H563  H  HCH3  0   0.237  -17.4038  -18.9198  13.3892
 GK7  H562  H  HCH3  0   0.232  -18.3931  -20.0013  12.4081
 GK7  H561  H  HCH3  0   0.240  -17.8633  -18.4512  11.7609
 GK7  H572  H  HCH3  0   0.243  -18.3831  -16.7816  14.3376
 GK7  H573  H  HCH3  0   0.236  -18.7365  -16.3051  12.6820
 GK7  H571  H  HCH3  0   0.225  -19.9994  -16.2467  13.8899
 GK7  H581  H  HCH3  0   0.230  -21.4333  -17.7352  12.3047
 GK7  H583  H  HCH3  0   0.236  -20.1009  -17.7319  11.1590
 GK7  H582  H  HCH3  0   0.232  -20.7759  -19.2619  11.7175
 GK7  H231  H  HNH1  0   0.413  -12.5780  -20.6969  13.5738
 GK7  H1    H  HNC1  0   0.443  -10.4790  -21.1251  15.2651
 GK7  H351  H  HNH1  0   0.402  -18.7276  -21.1686  14.7509
 GK7  H391  H  HNH1  0   0.399  -21.4398  -17.4677  14.6416
 GK7  C26   C  C     0   0.621  -10.8413  -23.0986  14.7981
 GK7  C36   C  C     0   0.557  -19.0743  -19.3003  15.4725
 GK7  C45   C  CH3   0  -0.439   -8.6216  -13.5747  18.5036
 GK7  C52   C  C     0   0.751  -22.0168  -19.0275  15.8069
 GK7  N28   N  NC1   0  -0.840  -10.2055  -22.0803  15.4648
 GK7  O27   O  O     0  -0.436  -10.4117  -24.2289  14.7698
 GK7  O37   O  O     0  -0.482  -18.8314  -18.4326  16.2971

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
 GK7  C58  C51   single    1.532  0.020  1.532
 GK7  C07  C22   single    1.504  0.020  1.504
 GK7  C07  C06   single    1.487  0.020  1.487
 GK7  C56  C51   single    1.530  0.020  1.530
 GK7  C08  C09   single    1.493  0.020  1.493
 GK7  C51  C38   single    1.554  0.020  1.554
 GK7  C51  C57   single    1.531  0.020  1.531
 GK7  N49  C09   aromatic  1.298  0.020  1.298
 GK7  N49  C48   aromatic  1.357  0.020  1.357
 GK7  C22  C06   single    1.530  0.020  1.530
 GK7  C22  N23   single    1.424  0.020  1.424
 GK7  C22  C26   single    1.492  0.020  1.492
 GK7  C06  C05   single    1.476  0.020  1.476
 GK7  C09  C10   aromatic  1.440  0.020  1.440
 GK7  N23  C24   single    1.354  0.020  1.354
 GK7  C05  C21   double    1.334  0.020  1.334
 GK7  C47  C48   aromatic  1.409  0.020  1.409
 GK7  C47  C46   aromatic  1.366  0.020  1.366
 GK7  C38  N39   single    1.439  0.020  1.439
 GK7  C38  C36   single    1.530  0.020  1.530
 GK7  O27  C26   double    1.210  0.020  1.210
 GK7  O17  C16   double    1.225  0.020  1.225
 GK7  C48  C41   aromatic  1.408  0.020  1.408
 GK7  O53  C52   double    1.214  0.020  1.214
 GK7  C26  N28   single    1.373  0.020  1.373
 GK7  C21  C20   single    1.497  0.020  1.497
 GK7  N39  C52   single    1.346  0.020  1.346
 GK7  N35  C36   single    1.343  0.020  1.343
 GK7  N35  C02   single    1.444  0.020  1.444
 GK7  C10  O11   single    1.330  0.020  1.330
 GK7  C10  N40   aromatic  1.292  0.020  1.292
 GK7  O31  S29   double    1.453  0.020  1.453
 GK7  C52  O54   single    1.334  0.020  1.334
 GK7  C46  C43   aromatic  1.416  0.020  1.416
 GK7  C36  O37   double    1.221  0.020  1.221
 GK7  C16  N15   single    1.340  0.020  1.340
 GK7  C16  C02   single    1.530  0.020  1.530
 GK7  C14  C24   single    1.522  0.020  1.522
 GK7  C14  N15   single    1.454  0.020  1.454
 GK7  C14  C13   single    1.533  0.020  1.533
 GK7  C24  O25   double    1.215  0.020  1.215
 GK7  O11  C12   single    1.428  0.020  1.428
 GK7  N28  S29   single    1.682  0.020  1.682
 GK7  C20  C04   single    1.530  0.020  1.530
 GK7  N15  C01   single    1.458  0.020  1.458
 GK7  C41  N40   aromatic  1.357  0.020  1.357
 GK7  C41  C42   aromatic  1.406  0.020  1.406
 GK7  C02  C18   single    1.529  0.020  1.529
 GK7  S29  O30   double    1.450  0.020  1.450
 GK7  S29  C32   single    1.769  0.020  1.769
 GK7  O54  C55   single    1.424  0.020  1.424
 GK7  C13  C12   single    1.521  0.020  1.521
 GK7  C18  C03   single    1.528  0.020  1.528
 GK7  C43  C42   aromatic  1.378  0.020  1.378
 GK7  C43  O44   single    1.341  0.020  1.341
 GK7  C12  C01   single    1.516  0.020  1.516
 GK7  C34  C32   single    1.504  0.020  1.504
 GK7  C34  C33   single    1.491  0.020  1.491
 GK7  C04  C19   single    1.529  0.020  1.529
 GK7  C32  C33   single    1.500  0.020  1.500
 GK7  C32  C50   single    1.507  0.020  1.507
 GK7  O44  C45   single    1.415  0.020  1.415
 GK7  C03  C19   single    1.535  0.020  1.535
 GK7  C13  H132  single    0.970  0.020  1.090
 GK7  C13  H131  single    0.970  0.020  1.090
 GK7  C20  H201  single    0.970  0.020  1.090
 GK7  C20  H202  single    0.970  0.020  1.090
 GK7  C21  H211  single    0.930  0.020  1.080
 GK7  C01  H011  single    0.970  0.020  1.090
 GK7  C01  H012  single    0.970  0.020  1.090
 GK7  C02  H021  single    0.970  0.020  1.090
 GK7  C03  H032  single    0.970  0.020  1.090
 GK7  C03  H031  single    0.970  0.020  1.090
 GK7  C04  H041  single    0.970  0.020  1.090
 GK7  C04  H042  single    0.970  0.020  1.090
 GK7  C05  H051  single    0.930  0.020  1.080
 GK7  C06  H061  single    0.970  0.020  1.090
 GK7  C07  H071  single    0.970  0.020  1.090
 GK7  C07  H072  single    0.970  0.020  1.090
 GK7  C08  H083  single    0.970  0.020  1.090
 GK7  C08  H082  single    0.970  0.020  1.090
 GK7  C08  H081  single    0.970  0.020  1.090
 GK7  C12  H121  single    0.970  0.020  1.090
 GK7  C14  H141  single    0.970  0.020  1.090
 GK7  C18  H181  single    0.970  0.020  1.090
 GK7  C18  H182  single    0.970  0.020  1.090
 GK7  C19  H191  single    0.970  0.020  1.090
 GK7  C19  H192  single    0.970  0.020  1.090
 GK7  C33  H332  single    0.970  0.020  1.090
 GK7  C33  H331  single    0.970  0.020  1.090
 GK7  C34  H342  single    0.970  0.020  1.090
 GK7  C34  H341  single    0.970  0.020  1.090
 GK7  C38  H381  single    0.970  0.020  1.090
 GK7  C42  H421  single    0.930  0.020  1.080
 GK7  C45  H452  single    0.970  0.020  1.090
 GK7  C45  H453  single    0.970  0.020  1.090
 GK7  C45  H451  single    0.970  0.020  1.090
 GK7  C46  H461  single    0.930  0.020  1.080
 GK7  C47  H471  single    0.930  0.020  1.080
 GK7  C50  H501  single    0.970  0.020  1.090
 GK7  C50  H502  single    0.970  0.020  1.090
 GK7  C50  H503  single    0.970  0.020  1.090
 GK7  C55  H551  single    0.970  0.020  1.090
 GK7  C55  H553  single    0.970  0.020  1.090
 GK7  C55  H552  single    0.970  0.020  1.090
 GK7  C56  H563  single    0.970  0.020  1.090
 GK7  C56  H562  single    0.970  0.020  1.090
 GK7  C56  H561  single    0.970  0.020  1.090
 GK7  C57  H572  single    0.970  0.020  1.090
 GK7  C57  H573  single    0.970  0.020  1.090
 GK7  C57  H571  single    0.970  0.020  1.090
 GK7  C58  H581  single    0.970  0.020  1.090
 GK7  C58  H583  single    0.970  0.020  1.090
 GK7  C58  H582  single    0.970  0.020  1.090
 GK7  N23  H231  single    0.860  0.020  1.020
 GK7  N28  H1    single    0.860  0.020  1.020
 GK7  N35  H351  single    0.860  0.020  1.020
 GK7  N39  H391  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
 GK7  O11   C10  N40   121.17  3.000
 GK7  N40   C10  C09   123.32  3.000
 GK7  O11   C10  C09   115.51  3.000
 GK7  H131  C13  H132  108.10  3.000
 GK7  H131  C13  C14   112.71  3.000
 GK7  H132  C13  C14   110.69  3.000
 GK7  H131  C13  C12   113.88  3.000
 GK7  H132  C13  C12   108.01  3.000
 GK7  C14   C13  C12   103.34  3.000
 GK7  H202  C20  H201  106.70  3.000
 GK7  H202  C20  C04   108.75  3.000
 GK7  H201  C20  C04   109.59  3.000
 GK7  H202  C20  C21   109.18  3.000
 GK7  H201  C20  C21   111.02  3.000
 GK7  C04   C20  C21   111.45  3.000
 GK7  H211  C21  C05   117.05  3.000
 GK7  H211  C21  C20   115.21  3.000
 GK7  C05   C21  C20   127.73  3.000
 GK7  N23   C22  C07   117.46  3.000
 GK7  N23   C22  C06   115.18  3.000
 GK7  C07   C22  C06    58.67  3.000
 GK7  N23   C22  C26   116.62  3.000
 GK7  C06   C22  C26   119.33  3.000
 GK7  C07   C22  C26   117.06  3.000
 GK7  O25   C24  N23   122.18  3.000
 GK7  O25   C24  C14   121.74  3.000
 GK7  N23   C24  C14   116.00  3.000
 GK7  H012  C01  H011  108.73  3.000
 GK7  H012  C01  N15   111.66  3.000
 GK7  H011  C01  N15   111.88  3.000
 GK7  H012  C01  C12   109.52  3.000
 GK7  H011  C01  C12   112.03  3.000
 GK7  N15   C01  C12   102.94  3.000
 GK7  H021  C02  N35   107.71  3.000
 GK7  H021  C02  C18   108.66  3.000
 GK7  N35   C02  C18   111.04  3.000
 GK7  H021  C02  C16   111.73  3.000
 GK7  C18   C02  C16   109.12  3.000
 GK7  N35   C02  C16   108.60  3.000
 GK7  H031  C03  H032  105.78  3.000
 GK7  H031  C03  C19   109.85  3.000
 GK7  H032  C03  C19   108.57  3.000
 GK7  H031  C03  C18   107.95  3.000
 GK7  H032  C03  C18   110.45  3.000
 GK7  C19   C03  C18   113.94  3.000
 GK7  H042  C04  H041  106.44  3.000
 GK7  H042  C04  C19   109.00  3.000
 GK7  H041  C04  C19   108.81  3.000
 GK7  H042  C04  C20   108.46  3.000
 GK7  H041  C04  C20   108.96  3.000
 GK7  C19   C04  C20   114.85  3.000
 GK7  H051  C05  C06   117.21  3.000
 GK7  H051  C05  C21   118.44  3.000
 GK7  C06   C05  C21   124.29  3.000
 GK7  H061  C06  C07   113.81  3.000
 GK7  H061  C06  C05   114.57  3.000
 GK7  C07   C06  C05   123.28  3.000
 GK7  H061  C06  C22   109.35  3.000
 GK7  C05   C06  C22   124.95  3.000
 GK7  C07   C06  C22    59.77  3.000
 GK7  H072  C07  H071  114.55  3.000
 GK7  H072  C07  C06   118.48  3.000
 GK7  H071  C07  C06   118.72  3.000
 GK7  H072  C07  C22   116.48  3.000
 GK7  H071  C07  C22   116.85  3.000
 GK7  C06   C07  C22    61.56  3.000
 GK7  H081  C08  H082  106.82  3.000
 GK7  H081  C08  H083  108.59  3.000
 GK7  H082  C08  H083  108.63  3.000
 GK7  H081  C08  C09   111.26  3.000
 GK7  H082  C08  C09   111.58  3.000
 GK7  H083  C08  C09   109.85  3.000
 GK7  N49   C09  C08   120.14  3.000
 GK7  N49   C09  C10   119.23  3.000
 GK7  C08   C09  C10   120.63  3.000
 GK7  H121  C12  O11   110.59  3.000
 GK7  H121  C12  C01   112.38  3.000
 GK7  O11   C12  C01   106.54  3.000
 GK7  H121  C12  C13   113.28  3.000
 GK7  C01   C12  C13   102.78  3.000
 GK7  O11   C12  C13   110.85  3.000
 GK7  H141  C14  N15   110.59  3.000
 GK7  H141  C14  C24   110.67  3.000
 GK7  N15   C14  C24   109.67  3.000
 GK7  H141  C14  C13   110.89  3.000
 GK7  N15   C14  C13   103.25  3.000
 GK7  C24   C14  C13   111.55  3.000
 GK7  O17   C16  N15   121.24  3.000
 GK7  N15   C16  C02   119.03  3.000
 GK7  O17   C16  C02   119.72  3.000
 GK7  H182  C18  H181  106.37  3.000
 GK7  H182  C18  C03   110.86  3.000
 GK7  H181  C18  C03   109.48  3.000
 GK7  H182  C18  C02   109.38  3.000
 GK7  H181  C18  C02   107.97  3.000
 GK7  C03   C18  C02   112.56  3.000
 GK7  H192  C19  H191  105.81  3.000
 GK7  H192  C19  C04   107.69  3.000
 GK7  H191  C19  C04   109.63  3.000
 GK7  H192  C19  C03   109.11  3.000
 GK7  H191  C19  C03   109.95  3.000
 GK7  C04   C19  C03   114.29  3.000
 GK7  S29   C32  C50   113.77  3.000
 GK7  C50   C32  C34   121.21  3.000
 GK7  S29   C32  C34   115.70  3.000
 GK7  C50   C32  C33   120.60  3.000
 GK7  C34   C32  C33    59.53  3.000
 GK7  S29   C32  C33   115.67  3.000
 GK7  H331  C33  H332  114.49  3.000
 GK7  H331  C33  C34   118.88  3.000
 GK7  H332  C33  C34   117.98  3.000
 GK7  H331  C33  C32   115.25  3.000
 GK7  H332  C33  C32   119.40  3.000
 GK7  C34   C33  C32    60.38  3.000
 GK7  H341  C34  H342  114.43  3.000
 GK7  H341  C34  C33   118.98  3.000
 GK7  H342  C34  C33   117.78  3.000
 GK7  H341  C34  C32   115.58  3.000
 GK7  H342  C34  C32   119.45  3.000
 GK7  C33   C34  C32    60.09  3.000
 GK7  H381  C38  N39   108.65  3.000
 GK7  H381  C38  C51   106.47  3.000
 GK7  N39   C38  C51   110.78  3.000
 GK7  H381  C38  C36   108.50  3.000
 GK7  N39   C38  C36   109.90  3.000
 GK7  C51   C38  C36   112.39  3.000
 GK7  N40   C41  C48   120.07  3.000
 GK7  N40   C41  C42   119.49  3.000
 GK7  C48   C41  C42   120.43  3.000
 GK7  H421  C42  C43   122.58  3.000
 GK7  H421  C42  C41   117.91  3.000
 GK7  C43   C42  C41   119.52  3.000
 GK7  O44   C43  C46   115.24  3.000
 GK7  O44   C43  C42   124.57  3.000
 GK7  C46   C43  C42   120.20  3.000
 GK7  H461  C46  C47   120.51  3.000
 GK7  H461  C46  C43   119.03  3.000
 GK7  C47   C46  C43   120.46  3.000
 GK7  H471  C47  C48   118.90  3.000
 GK7  H471  C47  C46   120.63  3.000
 GK7  C48   C47  C46   120.47  3.000
 GK7  N49   C48  C47   120.21  3.000
 GK7  C47   C48  C41   118.93  3.000
 GK7  N49   C48  C41   120.86  3.000
 GK7  H503  C50  H502  108.44  3.000
 GK7  H503  C50  H501  107.80  3.000
 GK7  H502  C50  H501  107.80  3.000
 GK7  H503  C50  C32   111.43  3.000
 GK7  H502  C50  C32   112.27  3.000
 GK7  H501  C50  C32   108.93  3.000
 GK7  C58   C51  C57   109.36  3.000
 GK7  C57   C51  C56   108.55  3.000
 GK7  C58   C51  C56   108.47  3.000
 GK7  C57   C51  C38   112.78  3.000
 GK7  C56   C51  C38   109.49  3.000
 GK7  C58   C51  C38   108.12  3.000
 GK7  H552  C55  H553  109.18  3.000
 GK7  H552  C55  H551  109.13  3.000
 GK7  H553  C55  H551  109.13  3.000
 GK7  H552  C55  O54   111.67  3.000
 GK7  H553  C55  O54   111.75  3.000
 GK7  H551  C55  O54   105.88  3.000
 GK7  H561  C56  H562  107.61  3.000
 GK7  H561  C56  H563  107.18  3.000
 GK7  H562  C56  H563  107.87  3.000
 GK7  H561  C56  C51   109.36  3.000
 GK7  H562  C56  C51   111.96  3.000
 GK7  H563  C56  C51   112.62  3.000
 GK7  H571  C57  H573  106.42  3.000
 GK7  H571  C57  H572  107.65  3.000
 GK7  H573  C57  H572  107.57  3.000
 GK7  H571  C57  C51   113.37  3.000
 GK7  H573  C57  C51   109.24  3.000
 GK7  H572  C57  C51   112.27  3.000
 GK7  H582  C58  H583  107.77  3.000
 GK7  H582  C58  H581  107.78  3.000
 GK7  H583  C58  H581  107.31  3.000
 GK7  H582  C58  C51   111.28  3.000
 GK7  H583  C58  C51   110.06  3.000
 GK7  H581  C58  C51   112.44  3.000
 GK7  C16   N15  C14   119.51  3.000
 GK7  C14   N15  C01   112.49  3.000
 GK7  C16   N15  C01   127.99  3.000
 GK7  H231  N23  C24   119.61  3.000
 GK7  H231  N23  C22   118.69  3.000
 GK7  C24   N23  C22   119.50  3.000
 GK7  H351  N35  C36   118.99  3.000
 GK7  H351  N35  C02   117.33  3.000
 GK7  C36   N35  C02   123.38  3.000
 GK7  H391  N39  C52   118.64  3.000
 GK7  H391  N39  C38   119.62  3.000
 GK7  C52   N39  C38   120.88  3.000
 GK7  C41   N40  C10   117.51  3.000
 GK7  C48   N49  C09   119.01  3.000
 GK7  C12   O11  C10   118.68  3.000
 GK7  C45   O44  C43   118.44  3.000
 GK7  C55   O54  C52   116.88  3.000
 GK7  O31   S29  O30   118.73  3.000
 GK7  O30   S29  N28   108.06  3.000
 GK7  O31   S29  N28   109.31  3.000
 GK7  O30   S29  C32   110.13  3.000
 GK7  N28   S29  C32    98.22  3.000
 GK7  O31   S29  C32   110.40  3.000
 GK7  O27   C26  N28   122.67  3.000
 GK7  N28   C26  C22   113.76  3.000
 GK7  O27   C26  C22   123.56  3.000
 GK7  O37   C36  N35   123.46  3.000
 GK7  O37   C36  C38   121.70  3.000
 GK7  N35   C36  C38   114.84  3.000
 GK7  H451  C45  H453  108.86  3.000
 GK7  H451  C45  H452  108.89  3.000
 GK7  H453  C45  H452  108.96  3.000
 GK7  H451  C45  O44   111.78  3.000
 GK7  H453  C45  O44   111.80  3.000
 GK7  H452  C45  O44   106.47  3.000
 GK7  O54   C52  O53   124.41  3.000
 GK7  O54   C52  N39   111.23  3.000
 GK7  O53   C52  N39   124.36  3.000
 GK7  H1    N28  S29   115.88  3.000
 GK7  H1    N28  C26   118.57  3.000
 GK7  S29   N28  C26   124.35  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
 GK7  CONST_01  C48   N49  C09  C10     0.00   0.0  0
 GK7  CONST_02  C48   C41  N40  C10     0.00   0.0  0
 GK7  CONST_03  C42   C41  N40  C10   180.00   0.0  0
 GK7  CONST_04  C47   C48  N49  C09   180.00   0.0  0
 GK7  CONST_05  C41   C48  N49  C09     0.00   0.0  0
 GK7  CONST_06  C41   N40  C10  C09     0.00   0.0  0
 GK7  CONST_07  C46   C47  C48  C41     0.00   0.0  0
 GK7  CONST_08  C46   C43  C42  C41     0.00   0.0  0
 GK7  CONST_09  N49   C48  C41  C42   180.00   0.0  0
 GK7  CONST_10  C47   C48  C41  C42     0.00   0.0  0
 GK7  CONST_11  C47   C46  C43  C42     0.00   0.0  0
 GK7  CONST_12  C48   C47  C46  C43     0.00   0.0  0
 GK7  CONST_13  C48   C41  C42  C43     0.00   0.0  0
 GK7  CONST_14  N40   C41  C42  C43   180.00   0.0  0
 GK7  CONST_15  N49   C48  C47  C46   180.00   0.0  0
 GK7  CONST_16  N40   C41  C48  C47   180.00   0.0  0
 GK7  CONST_17  N49   C09  C10  N40     0.00   0.0  0
 GK7  CONST_18  N49   C48  C41  N40     0.00   0.0  0
 GK7  CONST_19  C14   C24  N23  C22   180.00   0.0  0
 GK7  CONST_20  C02   C16  N15  C01     0.00   0.0  0
 GK7  CONST_21  C14   N15  C16  C02   180.00   0.0  0
 GK7  CONST_22  C48   N49  C09  C08   180.00   0.0  0
 GK7  CONST_23  N40   C10  C09  C08   180.00   0.0  0
 GK7  CONST_24  O11   C10  N40  C41   180.00   0.0  0
 GK7  CONST_25  O44   C43  C42  C41   180.00   0.0  0
 GK7  CONST_26  O44   C43  C46  C47   180.00   0.0  0
 GK7  CONST_27  O11   C10  C09  N49   180.00   0.0  0
 GK7  CONST_28  O25   C24  N23  C22     0.00   0.0  0
 GK7  CONST_29  O17   C16  N15  C01   180.00   0.0  0
 GK7  CONST_30  O17   C16  N15  C14     0.00   0.0  0
 GK7  CONST_31  H471  C47  C48  C41   180.00   0.0  0
 GK7  CONST_32  H461  C46  C43  C42   180.00   0.0  0
 GK7  CONST_33  H421  C42  C43  C46   180.00   0.0  0
 GK7  CONST_34  H231  N23  C24  C14     0.00   0.0  0
 GK7  CONST_35  S29   N28  C26  C22   180.00   0.0  0
 GK7  CONST_36  C38   C36  N35  C02   180.00   0.0  0
 GK7  CONST_37  O37   C36  N35  C02     0.00   0.0  0
 GK7  CONST_38  H1    N28  C26  C22     0.00   0.0  0
 GK7  CONST_39  S29   N28  C26  O27     0.00   0.0  0
 GK7  CONST_40  H351  N35  C36  C38     0.00   0.0  0
 GK7  Var_01    C06   C05  C21  C20    -4.25   0.0  0
 GK7  Var_02    C03   C19  C04  C20   -64.19  30.0  1
 GK7  Var_03    C07   C06  C05  C21  -166.53  30.0  1
 GK7  Var_04    C19   C04  C20  C21  -177.32  30.0  1
 GK7  Var_05    C05   C06  C07  C22  -114.24  30.0  3
 GK7  Var_06    C07   C22  N23  C24   133.69  30.0  1
 GK7  Var_07    C19   C03  C18  C02  -168.87  30.0  1
 GK7  Var_08    C05   C21  C20  C04  -119.20  30.0  1
 GK7  Var_09    C18   C03  C19  C04    97.96  30.0  1
 GK7  Var_10    C16   N15  C01  C12  -161.34  30.0  3
 GK7  Var_11    N40   C10  O11  C12    -2.59  30.0  2
 GK7  Var_12    S29   C32  C34  C33  -105.94  30.0  1
 GK7  Var_13    H211  C21  C05  C06   177.25   0.0  0
 GK7  Var_14    H332  C33  C34  C32   109.72  30.0  1
 GK7  Var_15    O27   C26  C22  C06    27.87  30.0  3
 GK7  Var_16    O31   S29  C32  C33   -26.85  30.0  2
 GK7  Var_17    C46   C43  O44  C45  -179.84  30.0  2
 GK7  Var_18    H083  C08  C09  C10  -178.38  30.0  2
 GK7  Var_19    H501  C50  C32  C33    39.99  30.0  3
 GK7  Var_20    C32   S29  N28  C26  -159.57  30.0  3
 GK7  Var_21    H452  C45  O44  C43   179.46  30.0  3
 GK7  Var_22    O53   C52  N39  C38    -3.93  30.0  2
 GK7  Var_23    H581  C58  C51  C38    63.56  30.0  3
 GK7  Var_24    H563  C56  C51  C38   -67.66  30.0  3
 GK7  Var_25    H572  C57  C51  C38    61.62  30.0  3
 GK7  Var_26    H551  C55  O54  C52  -178.70  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
 GK7  chir_02  C02  N35  C16  C18  positiv
 GK7  chir_04  C12  O11  C13  C01  positiv
 GK7  chir_05  C14  N15  C24  C13  positiv
 GK7  chir_07  C38  C51  N39  C36  positiv
 GK7  chir_08  C22  C06  N23  C26  both
 GK7  chir_09  C06  C05  C22  C07  both
 GK7  chir_10  C32  C34  C33  C50  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
 GK7  plan-1  C20   0.020
 GK7  plan-1  C21   0.020
 GK7  plan-1  C05   0.020
 GK7  plan-1  C06   0.020
 GK7  plan-1  H211  0.020
 GK7  plan-1  H051  0.020
 GK7  plan-2  N39   0.020
 GK7  plan-2  O53   0.020
 GK7  plan-2  O54   0.020
 GK7  plan-2  C52   0.020
 GK7  plan-3  C22   0.020
 GK7  plan-3  C24   0.020
 GK7  plan-3  C14   0.020
 GK7  plan-3  N23   0.020
 GK7  plan-3  O25   0.020
 GK7  plan-3  H231  0.020
 GK7  plan-4  C01   0.020
 GK7  plan-4  C02   0.020
 GK7  plan-4  C14   0.020
 GK7  plan-4  C16   0.020
 GK7  plan-4  N15   0.020
 GK7  plan-4  O17   0.020
 GK7  plan-5  C10   0.020
 GK7  plan-5  C08   0.020
 GK7  plan-5  C09   0.020
 GK7  plan-5  C41   0.020
 GK7  plan-5  C42   0.020
 GK7  plan-5  C43   0.020
 GK7  plan-5  C46   0.020
 GK7  plan-5  C47   0.020
 GK7  plan-5  C48   0.020
 GK7  plan-5  N40   0.020
 GK7  plan-5  N49   0.020
 GK7  plan-5  O11   0.020
 GK7  plan-5  O44   0.020
 GK7  plan-5  H421  0.020
 GK7  plan-5  H461  0.020
 GK7  plan-5  H471  0.020
 GK7  plan-6  C02   0.020
 GK7  plan-6  C38   0.020
 GK7  plan-6  N35   0.020
 GK7  plan-6  H351  0.020
 GK7  plan-6  C36   0.020
 GK7  plan-6  O37   0.020
 GK7  plan-7  C22   0.020
 GK7  plan-7  S29   0.020
 GK7  plan-7  H1    0.020
 GK7  plan-7  C26   0.020
 GK7  plan-7  N28   0.020
 GK7  plan-7  O27   0.020

