# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version 1.18.1-3865-
#   - file written: Sun May 24 21:58:52 2020
#   Inital geometry file: a 245 line input string
#   Ligand name: pentyl [(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: CCCCCOC(=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
#
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
 GKJ  GKJ  'pentyl [(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  106  54  .  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_GKJ
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
 GKJ  C10   C  CR6   0   0.462   -2.5384   1.5708  -0.9882
 GKJ  C13   C  CH2   0  -0.503    1.0443   1.6951  -0.4637
 GKJ  C20   C  CH2   0  -0.498    3.9977  -4.6054   0.5566
 GKJ  C21   C  C1    0  -0.210    5.3980  -4.0838   0.4705
 GKJ  C22   C  CT    0   0.060    4.9401  -0.7194  -1.2263
 GKJ  C24   C  C     0   0.553    2.7232  -0.2101  -0.4585
 GKJ  C26   C  C     0   0.614    5.8823   0.1086  -0.4105
 GKJ  C01   C  CH2   0  -0.321   -0.4151   0.3612   0.8229
 GKJ  C02   C  CH1   0  -0.212   -0.6190  -2.5799   0.8393
 GKJ  C03   C  CH2   0  -0.458    1.2595  -3.8389   1.9418
 GKJ  C04   C  CH2   0  -0.438    3.5536  -4.9138   1.9903
 GKJ  C05   C  C1    0  -0.202    5.8354  -3.0454  -0.2456
 GKJ  C06   C  CH1   0  -0.275    4.9934  -2.2464  -1.1577
 GKJ  C07   C  CH2   0  -0.477    5.5425  -1.5275  -2.3420
 GKJ  C08   C  CH3   0  -0.724   -2.5300   1.2693  -3.5205
 GKJ  C09   C  CR6   0   0.135   -3.2630   1.4162  -2.2283
 GKJ  C12   C  CR15  0  -0.021   -0.3870   1.6669   0.0476
 GKJ  C14   C  CR15  0  -0.185    1.3162   0.2276  -0.8428
 GKJ  C16   C  C     0   0.580    0.3057  -1.8455  -0.1364
 GKJ  C18   C  CH2   0  -0.415   -0.0556  -3.9570   1.1766
 GKJ  C19   C  CH2   0  -0.429    2.0453  -5.1497   2.0714
 GKJ  C32   C  CT    0  -0.251    7.3936   3.3598  -0.2477
 GKJ  C33   C  CH2   0  -0.462    7.5688   4.8303   0.0080
 GKJ  C34   C  CH2   0  -0.466    6.9106   4.3642  -1.2487
 GKJ  C39   C  CH2   0  -0.155   -5.3979  -2.1325   0.8400
 GKJ  C40   C  CH3   0  -0.662  -10.3321  -1.6177   0.0624
 GKJ  C41   C  CH2   0  -0.465   -6.4855  -2.1838  -0.2097
 GKJ  C43   C  CR66  0   0.274   -4.4726   1.6641   0.1856
 GKJ  C44   C  CR16  0  -0.418   -5.1509   1.7778   1.4042
 GKJ  C45   C  CR6   0   0.394   -6.5328   1.7703   1.4307
 GKJ  C48   C  CR16  0  -0.377   -7.2625   1.6513   0.2278
 GKJ  C49   C  CR16  0  -0.293   -6.6004   1.5267  -0.9677
 GKJ  C50   C  CR66  0   0.189   -5.1987   1.5284  -1.0166
 GKJ  C52   C  CH3   0  -0.656    8.5876   2.4949  -0.5547
 GKJ  C53   C  CH2   0  -0.419   -7.8498  -1.9497   0.4272
 GKJ  C54   C  CH2   0  -0.421   -8.9815  -1.8808  -0.5883
 GKJ  N15   N  NR5   0  -0.463    0.3614  -0.5104  -0.0401
 GKJ  N23   N  NH1   0  -0.696    3.6457  -0.1667  -1.4488
 GKJ  N28   N  NC1   0  -0.831    5.4751   1.4145  -0.2646
 GKJ  N35   N  NH1   0  -0.670   -1.9425  -2.6100   0.2575
 GKJ  N42   N  N     0  -0.469   -3.1118   1.6869   0.1614
 GKJ  N51   N  N     0  -0.398   -4.5580   1.4023  -2.2091
 GKJ  O11   O  O2    0  -0.468   -1.2160   1.5930  -1.1129
 GKJ  O17   O  O     0  -0.484    0.9657  -2.4472  -0.9728
 GKJ  O25   O  O     0  -0.441    3.0089  -0.5287   0.6775
 GKJ  O27   O  O     0  -0.432    6.9208  -0.3156   0.0375
 GKJ  O30   O  OS    0  -0.629    6.7579   1.9283   1.8725
 GKJ  O31   O  OS    0  -0.649    5.0526   3.5205   0.9489
 GKJ  O37   O  O     0  -0.519   -3.0576  -1.9343   2.1209
 GKJ  O38   O  O2    0  -0.483   -4.1449  -2.4235   0.2118
 GKJ  O46   O  O2    0  -0.468   -7.1122   1.8790   2.6380
 GKJ  S29   S  S     0   1.406    6.1446   2.5854   0.7373
 GKJ  H131  H  HCH2  0   0.291    1.1911   2.3772  -1.2991
 GKJ  H132  H  HCH2  0   0.275    1.6903   2.0201   0.3548
 GKJ  H202  H  HCH2  0   0.241    3.2982  -3.9034   0.0997
 GKJ  H201  H  HCH2  0   0.235    3.9212  -5.5288  -0.0294
 GKJ  H211  H  H     0   0.233    6.1359  -4.6247   1.0572
 GKJ  H011  H  HCH2  0   0.273    0.0690   0.5107   1.7930
 GKJ  H012  H  HCH2  0   0.287   -1.4191  -0.0101   1.0014
 GKJ  H021  H  HCH1  0   0.282   -0.6888  -2.0116   1.7678
 GKJ  H032  H  HCH2  0   0.240    1.8946  -3.1000   1.4472
 GKJ  H031  H  HCH2  0   0.229    1.0632  -3.4300   2.9373
 GKJ  H041  H  HCH2  0   0.227    4.0998  -5.7876   2.3554
 GKJ  H042  H  HCH2  0   0.219    3.8263  -4.0847   2.6513
 GKJ  H051  H  H     0   0.241    6.8877  -2.7990  -0.2004
 GKJ  H061  H  HCH1  0   0.286    3.9995  -2.6465  -1.3191
 GKJ  H071  H  HCH2  0   0.288    4.9938  -1.5631  -3.2751
 GKJ  H072  H  HCH2  0   0.283    6.6184  -1.4710  -2.4531
 GKJ  H082  H  HCH3  0   0.255   -1.9005   0.3775  -3.5191
 GKJ  H081  H  HCH3  0   0.255   -3.2391   1.1904  -4.3411
 GKJ  H083  H  HCH3  0   0.256   -1.8738   2.1208  -3.7066
 GKJ  H121  H  HCR5  0   0.289   -0.6508   2.5308   0.6592
 GKJ  H141  H  HCR5  0   0.295    1.1418   0.0625  -1.9098
 GKJ  H182  H  HCH2  0   0.239   -0.7956  -4.4966   1.7730
 GKJ  H181  H  HCH2  0   0.226    0.0907  -4.5292   0.2576
 GKJ  H192  H  HCH2  0   0.231    1.7917  -5.6471   3.0103
 GKJ  H191  H  HCH2  0   0.214    1.7553  -5.8447   1.2759
 GKJ  H331  H  HCH2  0   0.284    6.9530   5.3185   0.7511
 GKJ  H332  H  HCH2  0   0.283    8.5883   5.1914  -0.0350
 GKJ  H341  H  HCH2  0   0.283    7.4672   4.3998  -2.1763
 GKJ  H342  H  HCH2  0   0.282    5.8484   4.5388  -1.3580
 GKJ  H1    H  HCH2  0   0.230   -5.3654  -1.1404   1.2964
 GKJ  H391  H  HCH2  0   0.227   -5.5913  -2.8627   1.6306
 GKJ  H401  H  HCH3  0   0.218  -10.5827  -2.3970   0.7844
 GKJ  H402  H  HCH3  0   0.213  -10.3313  -0.6649   0.5972
 GKJ  H2    H  HCH3  0   0.229  -11.1340  -1.5789  -0.6753
 GKJ  H411  H  HCH2  0   0.230   -6.2986  -1.4175  -0.9676
 GKJ  H412  H  HCH2  0   0.230   -6.4768  -3.1529  -0.7175
 GKJ  H441  H  HCR6  0   0.269   -4.5828   1.8734   2.3211
 GKJ  H472  H  HCH3  0   0.234   -8.9686   2.7136   2.1756
 GKJ  H473  H  HCH3  0   0.225   -8.9612   0.9449   2.3738
 GKJ  H471  H  HCH3  0   0.266   -8.7629   1.9974   3.7822
 GKJ  H481  H  HCR6  0   0.285   -8.3436   1.6499   0.2263
 GKJ  H491  H  HCR6  0   0.271   -7.1579   1.4221  -1.8895
 GKJ  H521  H  HCH3  0   0.255    9.0588   2.1174   0.3509
 GKJ  H523  H  HCH3  0   0.255    8.3270   1.6521  -1.1922
 GKJ  H522  H  HCH3  0   0.256    9.3224   3.0952  -1.0895
 GKJ  H532  H  HCH2  0   0.219   -8.0553  -2.7442   1.1522
 GKJ  H531  H  HCH2  0   0.212   -7.8264  -1.0155   0.9988
 GKJ  H541  H  HCH2  0   0.216   -9.0187  -2.8149  -1.1568
 GKJ  H542  H  HCH2  0   0.213   -8.7660  -1.0900  -1.3138
 GKJ  H231  H  HNH1  0   0.415    3.3577   0.0416  -2.3932
 GKJ  H3    H  HNC1  0   0.436    4.6424   1.7150  -0.7568
 GKJ  H351  H  HNH1  0   0.403   -2.0492  -2.9828  -0.6738
 GKJ  C36   C  C     0   0.760   -3.0513  -2.2970   0.9619
 GKJ  C47   C  CH3   0  -0.442   -8.5239   1.8827   2.7283

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
 GKJ  C10  C09   aromatic  1.445  0.020  1.445
 GKJ  C10  N42   aromatic  1.290  0.020  1.290
 GKJ  C10  O11   single    1.328  0.020  1.328
 GKJ  C13  C12   single    1.520  0.020  1.520
 GKJ  C13  C14   single    1.540  0.020  1.540
 GKJ  C20  C21   single    1.497  0.020  1.497
 GKJ  C20  C04   single    1.532  0.020  1.532
 GKJ  C21  C05   double    1.335  0.020  1.335
 GKJ  C22  C26   single    1.496  0.020  1.496
 GKJ  C22  C06   single    1.529  0.020  1.529
 GKJ  C22  C07   single    1.504  0.020  1.504
 GKJ  C22  N23   single    1.425  0.020  1.425
 GKJ  C24  C14   single    1.523  0.020  1.523
 GKJ  C24  N23   single    1.354  0.020  1.354
 GKJ  C24  O25   double    1.214  0.020  1.214
 GKJ  C26  N28   single    1.376  0.020  1.376
 GKJ  C26  O27   double    1.208  0.020  1.208
 GKJ  C01  C12   single    1.519  0.020  1.519
 GKJ  C01  N15   single    1.452  0.020  1.452
 GKJ  C02  C16   single    1.532  0.020  1.532
 GKJ  C02  C18   single    1.526  0.020  1.526
 GKJ  C02  N35   single    1.446  0.020  1.446
 GKJ  C03  C18   single    1.526  0.020  1.526
 GKJ  C03  C19   single    1.534  0.020  1.534
 GKJ  C04  C19   single    1.529  0.020  1.529
 GKJ  C05  C06   single    1.476  0.020  1.476
 GKJ  C06  C07   single    1.490  0.020  1.490
 GKJ  C08  C09   single    1.493  0.020  1.493
 GKJ  C09  N51   aromatic  1.295  0.020  1.295
 GKJ  C12  O11   single    1.428  0.020  1.428
 GKJ  C14  N15   single    1.449  0.020  1.449
 GKJ  C16  N15   single    1.340  0.020  1.340
 GKJ  C16  O17   double    1.224  0.020  1.224
 GKJ  C32  C33   single    1.503  0.020  1.503
 GKJ  C32  C34   single    1.498  0.020  1.498
 GKJ  C32  C52   single    1.506  0.020  1.506
 GKJ  C32  S29   single    1.769  0.020  1.769
 GKJ  C33  C34   single    1.493  0.020  1.493
 GKJ  C36  N35   single    1.350  0.020  1.350
 GKJ  C36  O37   double    1.214  0.020  1.214
 GKJ  C36  O38   single    1.332  0.020  1.332
 GKJ  C39  C41   single    1.512  0.020  1.512
 GKJ  C39  O38   single    1.432  0.020  1.432
 GKJ  C40  C54   single    1.522  0.020  1.522
 GKJ  C41  C53   single    1.524  0.020  1.524
 GKJ  C43  C44   aromatic  1.399  0.020  1.399
 GKJ  C43  C50   aromatic  1.411  0.020  1.411
 GKJ  C43  N42   aromatic  1.361  0.020  1.361
 GKJ  C44  C45   aromatic  1.382  0.020  1.382
 GKJ  C45  C48   aromatic  1.412  0.020  1.412
 GKJ  C45  O46   single    1.343  0.020  1.343
 GKJ  C47  O46   single    1.415  0.020  1.415
 GKJ  C48  C49   aromatic  1.372  0.020  1.372
 GKJ  C49  C50   aromatic  1.403  0.020  1.403
 GKJ  C50  N51   aromatic  1.360  0.020  1.360
 GKJ  C53  C54   single    1.522  0.020  1.522
 GKJ  N28  S29   single    1.680  0.020  1.680
 GKJ  O30  S29   double    1.448  0.020  1.448
 GKJ  O31  S29   double    1.453  0.020  1.453
 GKJ  C13  H131  single    0.970  0.020  1.090
 GKJ  C13  H132  single    0.970  0.020  1.090
 GKJ  C20  H202  single    0.970  0.020  1.090
 GKJ  C20  H201  single    0.970  0.020  1.090
 GKJ  C21  H211  single    0.930  0.020  1.080
 GKJ  C01  H011  single    0.970  0.020  1.090
 GKJ  C01  H012  single    0.970  0.020  1.090
 GKJ  C02  H021  single    0.970  0.020  1.090
 GKJ  C03  H032  single    0.970  0.020  1.090
 GKJ  C03  H031  single    0.970  0.020  1.090
 GKJ  C04  H041  single    0.970  0.020  1.090
 GKJ  C04  H042  single    0.970  0.020  1.090
 GKJ  C05  H051  single    0.930  0.020  1.080
 GKJ  C06  H061  single    0.970  0.020  1.090
 GKJ  C07  H071  single    0.970  0.020  1.090
 GKJ  C07  H072  single    0.970  0.020  1.090
 GKJ  C08  H082  single    0.970  0.020  1.090
 GKJ  C08  H081  single    0.970  0.020  1.090
 GKJ  C08  H083  single    0.970  0.020  1.090
 GKJ  C12  H121  single    0.970  0.020  1.090
 GKJ  C14  H141  single    0.970  0.020  1.090
 GKJ  C18  H182  single    0.970  0.020  1.090
 GKJ  C18  H181  single    0.970  0.020  1.090
 GKJ  C19  H192  single    0.970  0.020  1.090
 GKJ  C19  H191  single    0.970  0.020  1.090
 GKJ  C33  H331  single    0.970  0.020  1.090
 GKJ  C33  H332  single    0.970  0.020  1.090
 GKJ  C34  H341  single    0.970  0.020  1.090
 GKJ  C34  H342  single    0.970  0.020  1.090
 GKJ  C39  H1    single    0.970  0.020  1.090
 GKJ  C39  H391  single    0.970  0.020  1.090
 GKJ  C40  H401  single    0.970  0.020  1.090
 GKJ  C40  H402  single    0.970  0.020  1.090
 GKJ  C40  H2    single    0.970  0.020  1.090
 GKJ  C41  H411  single    0.970  0.020  1.090
 GKJ  C41  H412  single    0.970  0.020  1.090
 GKJ  C44  H441  single    0.930  0.020  1.080
 GKJ  C47  H472  single    0.970  0.020  1.090
 GKJ  C47  H473  single    0.970  0.020  1.090
 GKJ  C47  H471  single    0.970  0.020  1.090
 GKJ  C48  H481  single    0.930  0.020  1.080
 GKJ  C49  H491  single    0.930  0.020  1.080
 GKJ  C52  H521  single    0.970  0.020  1.090
 GKJ  C52  H523  single    0.970  0.020  1.090
 GKJ  C52  H522  single    0.970  0.020  1.090
 GKJ  C53  H532  single    0.970  0.020  1.090
 GKJ  C53  H531  single    0.970  0.020  1.090
 GKJ  C54  H541  single    0.970  0.020  1.090
 GKJ  C54  H542  single    0.970  0.020  1.090
 GKJ  N23  H231  single    0.860  0.020  1.020
 GKJ  N28  H3    single    0.860  0.020  1.020
 GKJ  N35  H351  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
 GKJ  O11   C10  N42   121.64  3.000
 GKJ  O11   C10  C09   114.87  3.000
 GKJ  N42   C10  C09   123.49  3.000
 GKJ  H132  C13  H131  108.00  3.000
 GKJ  H132  C13  C14   111.32  3.000
 GKJ  H131  C13  C14   112.61  3.000
 GKJ  H132  C13  C12   108.08  3.000
 GKJ  H131  C13  C12   113.38  3.000
 GKJ  C14   C13  C12   103.38  3.000
 GKJ  H201  C20  H202  105.86  3.000
 GKJ  H201  C20  C04   108.09  3.000
 GKJ  H202  C20  C04   109.60  3.000
 GKJ  H201  C20  C21   109.15  3.000
 GKJ  H202  C20  C21   110.57  3.000
 GKJ  C04   C20  C21   113.27  3.000
 GKJ  H211  C21  C05   117.01  3.000
 GKJ  H211  C21  C20   115.50  3.000
 GKJ  C05   C21  C20   127.48  3.000
 GKJ  N23   C22  C07   117.17  3.000
 GKJ  N23   C22  C06   115.21  3.000
 GKJ  C07   C22  C06    58.85  3.000
 GKJ  N23   C22  C26   116.26  3.000
 GKJ  C07   C22  C26   116.72  3.000
 GKJ  C06   C22  C26   120.40  3.000
 GKJ  O25   C24  N23   122.17  3.000
 GKJ  O25   C24  C14   121.94  3.000
 GKJ  N23   C24  C14   115.83  3.000
 GKJ  O27   C26  N28   123.26  3.000
 GKJ  O27   C26  C22   123.32  3.000
 GKJ  N28   C26  C22   113.37  3.000
 GKJ  H012  C01  H011  108.07  3.000
 GKJ  H012  C01  N15   112.79  3.000
 GKJ  H011  C01  N15   111.85  3.000
 GKJ  H012  C01  C12   113.28  3.000
 GKJ  H011  C01  C12   109.08  3.000
 GKJ  N15   C01  C12   101.70  3.000
 GKJ  H021  C02  N35   107.14  3.000
 GKJ  H021  C02  C18   107.80  3.000
 GKJ  N35   C02  C18   114.09  3.000
 GKJ  H021  C02  C16   109.33  3.000
 GKJ  N35   C02  C16   107.83  3.000
 GKJ  C18   C02  C16   110.53  3.000
 GKJ  H031  C03  H032  105.28  3.000
 GKJ  H031  C03  C19   109.54  3.000
 GKJ  H032  C03  C19   108.57  3.000
 GKJ  H031  C03  C18   109.30  3.000
 GKJ  H032  C03  C18   109.03  3.000
 GKJ  C19   C03  C18   114.69  3.000
 GKJ  H042  C04  H041  106.21  3.000
 GKJ  H042  C04  C19   109.30  3.000
 GKJ  H041  C04  C19   110.60  3.000
 GKJ  H042  C04  C20   109.90  3.000
 GKJ  H041  C04  C20   109.18  3.000
 GKJ  C19   C04  C20   111.51  3.000
 GKJ  H051  C05  C06   117.22  3.000
 GKJ  H051  C05  C21   118.27  3.000
 GKJ  C06   C05  C21   124.43  3.000
 GKJ  H061  C06  C07   113.44  3.000
 GKJ  H061  C06  C05   114.54  3.000
 GKJ  C07   C06  C05   122.81  3.000
 GKJ  H061  C06  C22   109.27  3.000
 GKJ  C07   C06  C22    59.71  3.000
 GKJ  C05   C06  C22   126.01  3.000
 GKJ  H072  C07  H071  114.62  3.000
 GKJ  H072  C07  C06   118.21  3.000
 GKJ  H071  C07  C06   118.82  3.000
 GKJ  H072  C07  C22   116.49  3.000
 GKJ  H071  C07  C22   117.00  3.000
 GKJ  C06   C07  C22    61.44  3.000
 GKJ  H083  C08  H081  108.67  3.000
 GKJ  H083  C08  H082  106.92  3.000
 GKJ  H081  C08  H082  108.52  3.000
 GKJ  H083  C08  C09   111.48  3.000
 GKJ  H081  C08  C09   109.89  3.000
 GKJ  H082  C08  C09   111.25  3.000
 GKJ  N51   C09  C08   120.18  3.000
 GKJ  N51   C09  C10   119.34  3.000
 GKJ  C08   C09  C10   120.49  3.000
 GKJ  H121  C12  O11   110.87  3.000
 GKJ  H121  C12  C01   112.97  3.000
 GKJ  O11   C12  C01   111.08  3.000
 GKJ  H121  C12  C13   113.67  3.000
 GKJ  O11   C12  C13   105.91  3.000
 GKJ  C01   C12  C13   101.84  3.000
 GKJ  H141  C14  N15   111.00  3.000
 GKJ  H141  C14  C24   110.50  3.000
 GKJ  N15   C14  C24   108.82  3.000
 GKJ  H141  C14  C13   110.85  3.000
 GKJ  N15   C14  C13   103.45  3.000
 GKJ  C24   C14  C13   112.02  3.000
 GKJ  O17   C16  N15   121.12  3.000
 GKJ  O17   C16  C02   121.68  3.000
 GKJ  N15   C16  C02   117.20  3.000
 GKJ  H181  C18  H182  106.92  3.000
 GKJ  H181  C18  C03   110.30  3.000
 GKJ  H182  C18  C03   110.37  3.000
 GKJ  H181  C18  C02   109.65  3.000
 GKJ  H182  C18  C02   108.43  3.000
 GKJ  C03   C18  C02   111.06  3.000
 GKJ  H191  C19  H192  105.90  3.000
 GKJ  H191  C19  C04   108.70  3.000
 GKJ  H192  C19  C04   110.17  3.000
 GKJ  H191  C19  C03   110.20  3.000
 GKJ  H192  C19  C03   110.05  3.000
 GKJ  C04   C19  C03   111.66  3.000
 GKJ  S29   C32  C52   114.95  3.000
 GKJ  S29   C32  C34   115.97  3.000
 GKJ  C52   C32  C34   120.30  3.000
 GKJ  S29   C32  C33   114.58  3.000
 GKJ  C52   C32  C33   120.28  3.000
 GKJ  C34   C32  C33    59.68  3.000
 GKJ  H332  C33  H331  114.39  3.000
 GKJ  H332  C33  C34   119.07  3.000
 GKJ  H331  C33  C34   117.91  3.000
 GKJ  H332  C33  C32   115.44  3.000
 GKJ  H331  C33  C32   119.48  3.000
 GKJ  C34   C33  C32    60.00  3.000
 GKJ  H342  C34  H341  114.39  3.000
 GKJ  H342  C34  C33   117.86  3.000
 GKJ  H341  C34  C33   118.97  3.000
 GKJ  H342  C34  C32   119.49  3.000
 GKJ  H341  C34  C32   115.40  3.000
 GKJ  C33   C34  C32    60.32  3.000
 GKJ  H391  C39  H1    108.03  3.000
 GKJ  H391  C39  O38   109.65  3.000
 GKJ  H1    C39  O38   109.99  3.000
 GKJ  H391  C39  C41   110.61  3.000
 GKJ  H1    C39  C41   110.01  3.000
 GKJ  O38   C39  C41   108.54  3.000
 GKJ  H2    C40  H402  107.50  3.000
 GKJ  H2    C40  H401  107.70  3.000
 GKJ  H402  C40  H401  107.39  3.000
 GKJ  H2    C40  C54   111.69  3.000
 GKJ  H402  C40  C54   111.06  3.000
 GKJ  H401  C40  C54   111.29  3.000
 GKJ  H412  C41  H411  107.31  3.000
 GKJ  H412  C41  C53   109.71  3.000
 GKJ  H411  C41  C53   109.57  3.000
 GKJ  H412  C41  C39   110.26  3.000
 GKJ  H411  C41  C39   109.52  3.000
 GKJ  C53   C41  C39   110.40  3.000
 GKJ  N42   C43  C50   120.06  3.000
 GKJ  N42   C43  C44   119.92  3.000
 GKJ  C50   C43  C44   120.03  3.000
 GKJ  H441  C44  C45   120.58  3.000
 GKJ  H441  C44  C43   119.35  3.000
 GKJ  C45   C44  C43   120.06  3.000
 GKJ  O46   C45  C48   123.33  3.000
 GKJ  O46   C45  C44   116.61  3.000
 GKJ  C48   C45  C44   120.05  3.000
 GKJ  H481  C48  C49   118.76  3.000
 GKJ  H481  C48  C45   121.21  3.000
 GKJ  C49   C48  C45   120.03  3.000
 GKJ  H491  C49  C50   119.02  3.000
 GKJ  H491  C49  C48   120.14  3.000
 GKJ  C50   C49  C48   120.83  3.000
 GKJ  N51   C50  C49   120.09  3.000
 GKJ  N51   C50  C43   120.92  3.000
 GKJ  C49   C50  C43   118.99  3.000
 GKJ  H522  C52  H523  107.51  3.000
 GKJ  H522  C52  H521  107.91  3.000
 GKJ  H523  C52  H521  108.81  3.000
 GKJ  H522  C52  C32   108.57  3.000
 GKJ  H523  C52  C32   111.98  3.000
 GKJ  H521  C52  C32   111.89  3.000
 GKJ  H531  C53  H532  106.10  3.000
 GKJ  H531  C53  C54   108.99  3.000
 GKJ  H532  C53  C54   109.57  3.000
 GKJ  H531  C53  C41   109.27  3.000
 GKJ  H532  C53  C41   109.47  3.000
 GKJ  C54   C53  C41   113.19  3.000
 GKJ  H542  C54  H541  106.21  3.000
 GKJ  H542  C54  C53   109.18  3.000
 GKJ  H541  C54  C53   109.47  3.000
 GKJ  H542  C54  C40   109.47  3.000
 GKJ  H541  C54  C40   109.85  3.000
 GKJ  C53   C54  C40   112.48  3.000
 GKJ  C16   N15  C14   119.67  3.000
 GKJ  C16   N15  C01   128.23  3.000
 GKJ  C14   N15  C01   112.08  3.000
 GKJ  H231  N23  C24   119.77  3.000
 GKJ  H231  N23  C22   119.05  3.000
 GKJ  C24   N23  C22   119.49  3.000
 GKJ  H3    N28  S29   114.25  3.000
 GKJ  H3    N28  C26   118.26  3.000
 GKJ  S29   N28  C26   127.36  3.000
 GKJ  H351  N35  C36   118.71  3.000
 GKJ  H351  N35  C02   118.42  3.000
 GKJ  C36   N35  C02   122.47  3.000
 GKJ  C43   N42  C10   117.31  3.000
 GKJ  C50   N51  C09   118.89  3.000
 GKJ  C12   O11  C10   120.16  3.000
 GKJ  C39   O38  C36   116.89  3.000
 GKJ  C47   O46  C45   119.21  3.000
 GKJ  O31   S29  O30   119.74  3.000
 GKJ  O31   S29  N28   103.64  3.000
 GKJ  O30   S29  N28   108.67  3.000
 GKJ  O31   S29  C32   109.26  3.000
 GKJ  O30   S29  C32   109.64  3.000
 GKJ  N28   S29  C32   104.74  3.000
 GKJ  O38   C36  O37   124.16  3.000
 GKJ  O38   C36  N35   111.00  3.000
 GKJ  O37   C36  N35   124.84  3.000
 GKJ  H471  C47  H473  108.47  3.000
 GKJ  H471  C47  H472  108.71  3.000
 GKJ  H473  C47  H472  108.99  3.000
 GKJ  H471  C47  O46   106.36  3.000
 GKJ  H473  C47  O46   112.09  3.000
 GKJ  H472  C47  O46   112.08  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
 GKJ  CONST_01  C50   N51  C09  C10     0.00   0.0  0
 GKJ  CONST_02  C44   C43  N42  C10   180.00   0.0  0
 GKJ  CONST_03  C50   C43  N42  C10     0.00   0.0  0
 GKJ  CONST_04  C43   N42  C10  C09     0.00   0.0  0
 GKJ  CONST_05  C43   C50  N51  C09     0.00   0.0  0
 GKJ  CONST_06  C49   C50  N51  C09   180.00   0.0  0
 GKJ  CONST_07  C48   C45  C44  C43     0.00   0.0  0
 GKJ  CONST_08  C48   C49  C50  C43     0.00   0.0  0
 GKJ  CONST_09  C49   C50  C43  C44     0.00   0.0  0
 GKJ  CONST_10  N51   C50  C43  C44   180.00   0.0  0
 GKJ  CONST_11  C49   C48  C45  C44     0.00   0.0  0
 GKJ  CONST_12  C50   C43  C44  C45     0.00   0.0  0
 GKJ  CONST_13  N42   C43  C44  C45   180.00   0.0  0
 GKJ  CONST_14  C50   C49  C48  C45     0.00   0.0  0
 GKJ  CONST_15  N51   C50  C49  C48   180.00   0.0  0
 GKJ  CONST_16  N42   C43  C50  C49   180.00   0.0  0
 GKJ  CONST_17  N51   C09  C10  N42     0.00   0.0  0
 GKJ  CONST_18  N51   C50  C43  N42     0.00   0.0  0
 GKJ  CONST_19  C14   C24  N23  C22   180.00   0.0  0
 GKJ  CONST_20  C02   C16  N15  C01     0.00   0.0  0
 GKJ  CONST_21  C14   N15  C16  C02   180.00   0.0  0
 GKJ  CONST_22  N42   C10  C09  C08   180.00   0.0  0
 GKJ  CONST_23  C50   N51  C09  C08   180.00   0.0  0
 GKJ  CONST_24  O46   C45  C44  C43   180.00   0.0  0
 GKJ  CONST_25  O11   C10  N42  C43   180.00   0.0  0
 GKJ  CONST_26  O46   C45  C48  C49   180.00   0.0  0
 GKJ  CONST_27  O11   C10  C09  N51   180.00   0.0  0
 GKJ  CONST_28  O25   C24  N23  C22     0.00   0.0  0
 GKJ  CONST_29  O17   C16  N15  C01   180.00   0.0  0
 GKJ  CONST_30  O17   C16  N15  C14     0.00   0.0  0
 GKJ  CONST_31  H491  C49  C50  C43   180.00   0.0  0
 GKJ  CONST_32  H481  C48  C45  C44   180.00   0.0  0
 GKJ  CONST_33  H441  C44  C45  C48   180.00   0.0  0
 GKJ  CONST_34  H231  N23  C24  C14     0.00   0.0  0
 GKJ  CONST_35  S29   N28  C26  C22   180.00   0.0  0
 GKJ  CONST_36  H3    N28  C26  C22     0.00   0.0  0
 GKJ  CONST_37  S29   N28  C26  O27     0.00   0.0  0
 GKJ  Var_01    C06   C05  C21  C20    -3.20   0.0  0
 GKJ  Var_02    C03   C19  C04  C20   -74.03  30.0  1
 GKJ  Var_03    C19   C04  C20  C21   167.68  30.0  1
 GKJ  Var_04    C22   C06  C05  C21   133.20  30.0  1
 GKJ  Var_05    C05   C06  C07  C22  -115.69  30.0  3
 GKJ  Var_06    C06   C22  N23  C24    71.43  30.0  1
 GKJ  Var_07    C19   C03  C18  C02  -167.95  30.0  1
 GKJ  Var_08    C05   C21  C20  C04  -134.72  30.0  1
 GKJ  Var_09    C18   C03  C19  C04   143.79  30.0  1
 GKJ  Var_10    C14   N15  C01  C12    26.94  30.0  3
 GKJ  Var_11    N42   C10  O11  C12     3.79  30.0  1
 GKJ  Var_12    C52   C32  C34  C33  -109.56  30.0  1
 GKJ  Var_13    H211  C21  C05  C06   176.34   0.0  0
 GKJ  Var_14    H341  C34  C33  C32  -104.41  30.0  1
 GKJ  Var_15    N28   C26  C22  C06  -161.90  30.0  3
 GKJ  Var_16    N28   S29  C32  C33   145.40  30.0  3
 GKJ  Var_17    C48   C45  O46  C47    -0.32  30.0  2
 GKJ  Var_18    H082  C08  C09  C10    61.21  30.0  2
 GKJ  Var_19    H521  C52  C32  C33    87.09  30.0  3
 GKJ  Var_20    C32   S29  N28  C26    89.48  30.0  3
 GKJ  Var_21    O37   C36  N35  C02     1.83  30.0  2
 GKJ  Var_22    H472  C47  O46  C45   -60.28  30.0  3
 GKJ  Var_23    C41   C39  O38  C36   173.74  30.0  2
 GKJ  Var_24    C54   C53  C41  C39   175.54  30.0  3
 GKJ  Var_25    N35   C36  O38  C39   179.48  30.0  2
 GKJ  Var_26    C41   C53  C54  C40  -178.81  30.0  2
 GKJ  Var_27    O38   C39  C41  C53   177.12  30.0  2
 GKJ  Var_28    H401  C40  C54  C53   -59.13  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
 GKJ  chir_02  C02  C16  C18  N35  positiv
 GKJ  chir_04  C12  C13  C01  O11  positiv
 GKJ  chir_05  C14  N15  C24  C13  positiv
 GKJ  chir_06  C22  C06  C07  N23  both
 GKJ  chir_07  C06  C22  C05  C07  both
 GKJ  chir_08  C32  C33  C34  C52  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
 GKJ  plan-1  N35   0.020
 GKJ  plan-1  O37   0.020
 GKJ  plan-1  O38   0.020
 GKJ  plan-1  C36   0.020
 GKJ  plan-2  C22   0.020
 GKJ  plan-2  C24   0.020
 GKJ  plan-2  C14   0.020
 GKJ  plan-2  N23   0.020
 GKJ  plan-2  O25   0.020
 GKJ  plan-2  H231  0.020
 GKJ  plan-3  C22   0.020
 GKJ  plan-3  C26   0.020
 GKJ  plan-3  N28   0.020
 GKJ  plan-3  O27   0.020
 GKJ  plan-3  S29   0.020
 GKJ  plan-3  H3    0.020
 GKJ  plan-4  C10   0.020
 GKJ  plan-4  C08   0.020
 GKJ  plan-4  C09   0.020
 GKJ  plan-4  C43   0.020
 GKJ  plan-4  C44   0.020
 GKJ  plan-4  C45   0.020
 GKJ  plan-4  C48   0.020
 GKJ  plan-4  C49   0.020
 GKJ  plan-4  C50   0.020
 GKJ  plan-4  N42   0.020
 GKJ  plan-4  N51   0.020
 GKJ  plan-4  O11   0.020
 GKJ  plan-4  O46   0.020
 GKJ  plan-4  H441  0.020
 GKJ  plan-4  H481  0.020
 GKJ  plan-4  H491  0.020
 GKJ  plan-5  C01   0.020
 GKJ  plan-5  C02   0.020
 GKJ  plan-5  C14   0.020
 GKJ  plan-5  C16   0.020
 GKJ  plan-5  N15   0.020
 GKJ  plan-5  O17   0.020
 GKJ  plan-6  C20   0.020
 GKJ  plan-6  C21   0.020
 GKJ  plan-6  C05   0.020
 GKJ  plan-6  C06   0.020
 GKJ  plan-6  H211  0.020
 GKJ  plan-6  H051  0.020

