# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version 1.18.1-3865-
#   - file written: Thu May 28 00:35:50 2020
#   Inital geometry file: a 279 line input string
#   Ligand name: (1S,2R,3S,4R,6S)-4,6-bis{[amino(iminio)methyl]amino}-2-{[3-O-(2,6-bis{[amino(iminio)methyl]amino}-2,6-dideoxy-beta-L-glucopyranosyl)-beta-D-arabinofuranosyl]oxy}-3-hydroxycyclohexyl 2,6-bis{[amino(iminio)methyl]amino}-2,6-dideoxy-beta-L-glucopyranoside
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: "NC(=[NH2+])NC[C@@H]1O[C@H](O[C@H]2[C@H](O)[C@@H](O[C@@H]2CO)O[C@@H]3[C@@H](O)[C@@H](C[C@H](NC(N)=[NH2+])[C@@H]3O[C@H]4O[C@@H](CNC(N)=[NH2+])[C@H](O)[C@@H](O)[C@@H]4NC(N)=[NH2+])NC(N)=[NH2+])[C@@H](NC(N)=[NH2+])[C@H](O)[C@H]1O"
#
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
 G0B  G0B  '(1S,2R,3S,4R,6S)-4,6-bis{[amino(iminio)methyl]amino}-2-{[3-O-(2,6-bis{[amino(iminio)methyl]amino}-2,6-dideoxy-beta-L-glucopyranosyl)-beta-D-arabinofuranosyl]oxy}-3-hydroxycyclohexyl 2,6-bis{[amino(iminio)methyl]amino}-2,6-dideoxy-beta-L-glucopyranoside'  ligand  124  60  .  2021-08-10  2021-08-10  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as OK
;

data_comp_G0B
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
 G0B  C1    C  CH1   0   0.343  -2.9591  -2.0927   0.2503
 G0B  O18   O  O2    0  -0.526  -3.3117  -0.7537   0.2538
 G0B  C2    C  CH1   0  -0.198  -3.4088  -2.7077   1.5754
 G0B  N8    N  NH1   0  -0.643  -4.8517  -2.6600   1.7110
 G0B  C3    C  CH1   0   0.021  -2.9250  -4.1560   1.6578
 G0B  O16   O  OH1   0  -0.654  -3.2394  -4.6306   2.9348
 G0B  C4    C  CH1   0   0.013  -1.4256  -4.2452   1.3553
 G0B  O17   O  OH1   0  -0.668  -1.0769  -5.6056   1.2731
 G0B  C5    C  CH1   0  -0.005  -1.1453  -3.5368   0.0325
 G0B  O7    O  O2    0  -0.473  -1.5789  -2.1995   0.1296
 G0B  C6    C  CH2   0  -0.384   0.3262  -3.4872  -0.3480
 G0B  C19   C  CH1   0  -0.139  -4.0099   2.6995  -0.3070
 G0B  N25   N  NH1   0  -0.631  -4.5426   3.7058   0.5912
 G0B  C24   C  CH1   0   0.076  -2.6700   2.1482   0.1873
 G0B  C23   C  CH1   0   0.016  -2.1550   1.0919  -0.7903
 G0B  O34   O  O2    0  -0.502  -0.9497   0.5467  -0.3109
 G0B  C22   C  CH1   0  -0.008  -3.1500  -0.0539  -0.9715
 G0B  C21   C  CH1   0  -0.138  -4.5070   0.5005  -1.4105
 G0B  N29   N  NH1   0  -0.639  -5.4501  -0.5920  -1.5360
 G0B  C20   C  CH2   0  -0.453  -5.0305   1.5785  -0.4642
 G0B  C35   C  CH1   0   0.298   0.2411   1.0341  -0.7735
 G0B  C36   C  CH1   0  -0.036   1.3385   0.8530   0.2840
 G0B  C37   C  CH1   0  -0.006   2.5914   0.6491  -0.5798
 G0B  C38   C  CH1   0  -0.006   2.0571   0.6374  -2.0197
 G0B  O40   O  O2    0  -0.520   0.6974   0.2698  -1.8851
 G0B  C39   C  CH2   0  -0.191   2.8014  -0.3264  -2.9093
 G0B  C47   C  CH1   0   0.009   6.9934   1.3324   1.7836
 G0B  C46   C  CH1   0   0.025   6.2549   2.6703   1.8669
 G0B  C45   C  CH1   0  -0.195   5.2647   2.8069   0.7103
 G0B  C44   C  CH1   0   0.353   4.3708   1.5676   0.6577
 G0B  O43   O  O2    0  -0.512   3.5777   1.6498  -0.4693
 G0B  C48   C  CH1   0   0.009   5.9712   0.1988   1.6876
 G0B  O50   O  O2    0  -0.500   5.1631   0.4209   0.5516
 G0B  C49   C  CH2   0  -0.357   6.6038  -1.1714   1.5248
 G0B  N12   N  NH1   0  -0.640   0.5277  -2.8491  -1.6328
 G0B  O41   O  OH1   0  -0.662   1.1407  -0.3063   1.0488
 G0B  O59   O  OH1   0  -0.655   7.1294   3.7597   1.8066
 G0B  O60   O  OH1   0  -0.669   7.7838   1.2147   2.9405
 G0B  O42   O  OH1   0  -0.661   2.1504  -0.3989  -4.1587
 G0B  O33   O  OH1   0  -0.668  -1.7220   3.1862   0.2706
 G0B  N55   N  NH1   0  -0.615   5.6131  -2.2260   1.4786
 G0B  N51   N  NH1   0  -0.628   4.4854   4.0137   0.8733
 G0B  C9    C  C     0   0.811  -5.5256  -1.7858   2.4648
 G0B  N10   N  NH2   0  -0.802  -4.9613  -0.6569   2.8640
 G0B  N11   N  NC2   1  -0.806  -6.7755  -2.0549   2.7988
 G0B  C13   C  C     0   0.800   0.3392  -3.4538  -2.8078
 G0B  N14   N  NC2   1  -0.807   0.0384  -4.7434  -2.8668
 G0B  N15   N  NH2   0  -0.845   0.4567  -2.7592  -3.9309
 G0B  C26   C  C     0   0.795  -4.3771   5.0222   0.4664
 G0B  N27   N  NC2   1  -0.807  -5.1794   5.8393   1.1298
 G0B  N28   N  NH2   0  -0.803  -3.4390   5.5105  -0.3353
 G0B  C30   C  C     0   0.838  -6.4341  -0.6716  -2.4356
 G0B  N31   N  NC2   1  -0.816  -7.2274  -1.7316  -2.4190
 G0B  N32   N  NH2   0  -0.806  -6.6228   0.2761  -3.3368
 G0B  C52   C  C     0   0.812   4.1163   4.8386  -0.1040
 G0B  N53   N  NH2   0  -0.804   4.2473   4.4910  -1.3779
 G0B  N54   N  NC2   1  -0.810   3.6393   6.0330   0.2078
 G0B  C56   C  C     0   0.817   5.0717  -2.7541   0.3882
 G0B  N57   N  NC2   1  -0.814   4.2378  -3.7824   0.5167
 G0B  N58   N  NH2   0  -0.813   5.3287  -2.2768  -0.8221
 G0B  HN58  H  HNH2  0   0.436   5.8316  -1.4173  -0.9606
 G0B  HN5A  H  HNH2  0   0.435   5.0965  -2.8079  -1.6446
 G0B  HN55  H  HNH1  0   0.432   5.2974  -2.5885   2.3650
 G0B  H49   H  HCH2  0   0.275   7.2334  -1.2095   0.6329
 G0B  H49A  H  HCH2  0   0.306   7.2551  -1.3732   2.3735
 G0B  H48   H  HCH1  0   0.248   5.3538   0.1942   2.5998
 G0B  H44   H  HCH1  0   0.216   3.7591   1.5152   1.5762
 G0B  H37   H  HCH1  0   0.253   3.0099  -0.3329  -0.3341
 G0B  H36   H  HCH1  0   0.249   1.4135   1.7507   0.9115
 G0B  HO41  H  HOH1  0   0.455   0.2115  -0.3550   1.3045
 G0B  H35   H  HCH1  0   0.236   0.1760   2.0872  -1.0782
 G0B  H38   H  HCH1  0   0.259   2.1255   1.6524  -2.4388
 G0B  H39   H  HCH2  0   0.258   3.8288   0.0372  -3.0106
 G0B  H39A  H  HCH2  0   0.191   2.8578  -1.3135  -2.4291
 G0B  HO42  H  HOH1  0   0.477   2.7711  -0.7423  -4.8102
 G0B  H23   H  HCH1  0   0.268  -2.0102   1.5572  -1.7751
 G0B  H24   H  HCH1  0   0.249  -2.8183   1.6863   1.1708
 G0B  HO33  H  HOH1  0   0.475  -1.4968   3.3486   1.1910
 G0B  HN25  H  HNH1  0   0.425  -5.1807   3.3950   1.3089
 G0B  HN28  H  HNH2  0   0.430  -3.3522   6.5073  -0.4461
 G0B  HN2A  H  HNH2  0   0.430  -2.6120   4.9583  -0.5126
 G0B  H20   H  HCH2  0   0.250  -5.2616   1.1372   0.5109
 G0B  H20A  H  HCH2  0   0.294  -5.9656   1.9892  -0.8504
 G0B  H21   H  HCH1  0   0.300  -4.3446   0.9294  -2.4021
 G0B  HN29  H  HNH1  0   0.402  -5.5172  -1.2163  -0.7460
 G0B  HN32  H  HNH2  0   0.442  -7.2997   0.1576  -4.0722
 G0B  HN3A  H  HNH2  0   0.446  -6.1395   1.1574  -3.3134
 G0B  H1    H  HCH1  0   0.212  -3.4451  -2.6240  -0.5886
 G0B  H5    H  HCH1  0   0.239  -1.7082  -4.0568  -0.7603
 G0B  H6    H  HCH2  0   0.294   0.8836  -2.9092   0.3890
 G0B  H6A   H  HCH2  0   0.282   0.7578  -4.4882  -0.3513
 G0B  HN12  H  HNH1  0   0.417   0.5357  -1.8352  -1.6342
 G0B  HN15  H  HNH2  0   0.427   0.3512  -3.2301  -4.8145
 G0B  HN1A  H  HNH2  0   0.437   0.9104  -1.8477  -3.9649
 G0B  H4    H  HCH1  0   0.247  -0.8744  -3.7363   2.1574
 G0B  HO17  H  HOH1  0   0.469  -0.2808  -5.7593   1.7886
 G0B  H3    H  HCH1  0   0.235  -3.4496  -4.7357   0.8797
 G0B  HO16  H  HOH1  0   0.461  -3.0645  -5.5774   2.9592
 G0B  H2    H  HCH1  0   0.301  -2.9452  -2.1475   2.3946
 G0B  HN8   H  HNH1  0   0.433  -5.3633  -3.4791   1.4142
 G0B  HN11  H  HNC2  0   0.438  -7.3581  -1.3648   3.2433
 G0B  HN1B  H  HNC2  0   0.439  -7.1744  -2.9674   2.6511
 G0B  H45   H  HCH1  0   0.300   5.8362   2.8649  -0.2225
 G0B  HN51  H  HNH1  0   0.429   4.2679   4.3014   1.8162
 G0B  HN54  H  HNC2  0   0.435   3.6897   6.3904   1.1472
 G0B  HN5B  H  HNC2  0   0.436   3.2385   6.6326  -0.4940
 G0B  H46   H  HCH1  0   0.232   5.6841   2.6717   2.8109
 G0B  HO59  H  HOH1  0   0.460   7.6974   3.7332   2.5841
 G0B  H47   H  HCH1  0   0.245   7.6084   1.3306   0.8729
 G0B  HO60  H  HOH1  0   0.469   8.6119   0.7820   2.7152
 G0B  H22   H  HCH1  0   0.299  -2.7747  -0.7236  -1.7517
 G0B  H19   H  HCH1  0   0.289  -3.8592   3.1659  -1.2869
 G0B  HN10  H  HNH2  0   0.434  -4.0966  -0.3300   2.4690
 G0B  HN14  H  HNC2  0   0.438  -0.0474  -5.2110  -3.7539
 G0B  HN27  H  HNC2  0   0.434  -6.0158   5.5047   1.5781
 G0B  HN31  H  HNC2  0   0.432  -7.0077  -2.5440  -1.8681
 G0B  HN53  H  HNH2  0   0.434   4.0008   5.1459  -2.1015
 G0B  HN57  H  HNC2  0   0.434   4.1869  -4.2960   1.3813
 G0B  HN3B  H  HNC2  0   0.438  -8.0074  -1.8100  -3.0502
 G0B  HN2B  H  HNC2  0   0.435  -4.9876   6.8257   1.1832
 G0B  HN5C  H  HNC2  0   0.428   3.8723  -4.2463  -0.2977
 G0B  HN1C  H  HNH2  0   0.440  -5.4307  -0.0465   3.5125
 G0B  HN5D  H  HNH2  0   0.430   4.2737   3.5206  -1.6444
 G0B  HN1D  H  HNC2  0   0.436  -0.1793  -5.2896  -2.0519

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
 G0B  O18   C1    single  1.385  0.020  1.385
 G0B  O7    C1    single  1.390  0.020  1.390
 G0B  C2    C1    single  1.529  0.020  1.529
 G0B  C1    H1    single  0.970  0.020  1.090
 G0B  O18   C22   single  1.420  0.020  1.420
 G0B  H2    C2    single  0.970  0.020  1.090
 G0B  C2    N8    single  1.450  0.020  1.450
 G0B  C2    C3    single  1.529  0.020  1.529
 G0B  C9    N8    single  1.337  0.020  1.337
 G0B  N8    HN8   single  0.860  0.020  1.020
 G0B  O16   C3    single  1.398  0.020  1.398
 G0B  C4    C3    single  1.532  0.020  1.532
 G0B  C3    H3    single  0.970  0.020  1.090
 G0B  O16   HO16  single  0.850  0.020  0.980
 G0B  H4    C4    single  0.970  0.020  1.090
 G0B  C4    C5    single  1.526  0.020  1.526
 G0B  C4    O17   single  1.407  0.020  1.407
 G0B  HO17  O17   single  0.850  0.020  0.980
 G0B  O7    C5    single  1.409  0.020  1.409
 G0B  C6    C5    single  1.521  0.020  1.521
 G0B  C5    H5    single  0.970  0.020  1.090
 G0B  H6    C6    single  0.970  0.020  1.090
 G0B  C6    H6A   single  0.970  0.020  1.090
 G0B  C6    N12   single  1.449  0.020  1.449
 G0B  N25   C19   single  1.450  0.020  1.450
 G0B  C20   C19   single  1.524  0.020  1.524
 G0B  C19   H19   single  0.970  0.020  1.090
 G0B  C19   C24   single  1.531  0.020  1.531
 G0B  HN25  N25   single  0.860  0.020  1.020
 G0B  C26   N25   single  1.333  0.020  1.333
 G0B  H24   C24   single  0.970  0.020  1.090
 G0B  C24   O33   single  1.408  0.020  1.408
 G0B  C24   C23   single  1.529  0.020  1.529
 G0B  C22   C23   single  1.528  0.020  1.528
 G0B  C23   H23   single  0.970  0.020  1.090
 G0B  C23   O34   single  1.407  0.020  1.407
 G0B  O34   C35   single  1.367  0.020  1.367
 G0B  C21   C22   single  1.530  0.020  1.530
 G0B  C22   H22   single  0.970  0.020  1.090
 G0B  C20   C21   single  1.527  0.020  1.527
 G0B  N29   C21   single  1.449  0.020  1.449
 G0B  C21   H21   single  0.970  0.020  1.090
 G0B  C30   N29   single  1.336  0.020  1.336
 G0B  HN29  N29   single  0.860  0.020  1.020
 G0B  H20A  C20   single  0.970  0.020  1.090
 G0B  H20   C20   single  0.970  0.020  1.090
 G0B  C35   H35   single  0.970  0.020  1.090
 G0B  C35   O40   single  1.424  0.020  1.424
 G0B  C35   C36   single  1.535  0.020  1.535
 G0B  O41   C36   single  1.403  0.020  1.403
 G0B  C36   H36   single  0.970  0.020  1.090
 G0B  C36   C37   single  1.535  0.020  1.535
 G0B  H37   C37   single  0.970  0.020  1.090
 G0B  C37   C38   single  1.536  0.020  1.536
 G0B  C37   O43   single  1.409  0.020  1.409
 G0B  O40   C38   single  1.415  0.020  1.415
 G0B  C38   C39   single  1.508  0.020  1.508
 G0B  C38   H38   single  0.970  0.020  1.090
 G0B  O42   C39   single  1.411  0.020  1.411
 G0B  C39   H39A  single  0.970  0.020  1.090
 G0B  C39   H39   single  0.970  0.020  1.090
 G0B  C48   C47   single  1.529  0.020  1.529
 G0B  O60   C47   single  1.406  0.020  1.406
 G0B  C46   C47   single  1.531  0.020  1.531
 G0B  C47   H47   single  0.970  0.020  1.090
 G0B  H46   C46   single  0.970  0.020  1.090
 G0B  C45   C46   single  1.529  0.020  1.529
 G0B  C46   O59   single  1.398  0.020  1.398
 G0B  C44   C45   single  1.529  0.020  1.529
 G0B  N51   C45   single  1.446  0.020  1.446
 G0B  C45   H45   single  0.970  0.020  1.090
 G0B  H44   C44   single  0.970  0.020  1.090
 G0B  C44   O43   single  1.381  0.020  1.381
 G0B  C44   O50   single  1.398  0.020  1.398
 G0B  H48   C48   single  0.970  0.020  1.090
 G0B  C48   O50   single  1.412  0.020  1.412
 G0B  C48   C49   single  1.518  0.020  1.518
 G0B  N55   C49   single  1.448  0.020  1.448
 G0B  H49   C49   single  0.970  0.020  1.090
 G0B  C49   H49A  single  0.970  0.020  1.090
 G0B  HN12  N12   single  0.890  0.020  1.040
 G0B  N12   C13   single  1.335  0.020  1.335
 G0B  HO41  O41   single  0.850  0.020  0.980
 G0B  O59   HO59  single  0.850  0.020  0.980
 G0B  O60   HO60  single  0.850  0.020  0.980
 G0B  HO42  O42   single  0.850  0.020  0.980
 G0B  O33   HO33  single  0.850  0.020  0.980
 G0B  C56   N55   single  1.327  0.020  1.327
 G0B  HN55  N55   single  0.860  0.020  1.020
 G0B  HN51  N51   single  0.860  0.020  1.020
 G0B  N51   C52   single  1.331  0.020  1.331
 G0B  N11   C9    double  1.321  0.020  1.321
 G0B  C9    N10   single  1.324  0.020  1.324
 G0B  HN1C  N10   single  0.860  0.020  1.020
 G0B  N10   HN10  single  0.860  0.020  1.020
 G0B  HN11  N11   single  0.860  0.020  1.020
 G0B  HN1B  N11   single  0.860  0.020  1.020
 G0B  C13   N14   double  1.326  0.020  1.326
 G0B  C13   N15   single  1.326  0.020  1.326
 G0B  HN14  N14   single  0.860  0.020  1.020
 G0B  N14   HN1D  single  0.860  0.020  1.020
 G0B  HN15  N15   single  0.860  0.020  1.020
 G0B  N15   HN1A  single  0.860  0.020  1.020
 G0B  N27   C26   double  1.323  0.020  1.323
 G0B  C26   N28   single  1.327  0.020  1.327
 G0B  HN27  N27   single  0.860  0.020  1.020
 G0B  HN2B  N27   single  0.860  0.020  1.020
 G0B  HN28  N28   single  0.890  0.020  1.040
 G0B  N28   HN2A  single  0.890  0.020  1.040
 G0B  N31   C30   double  1.324  0.020  1.324
 G0B  C30   N32   single  1.321  0.020  1.321
 G0B  HN3B  N31   single  0.860  0.020  1.020
 G0B  HN31  N31   single  0.860  0.020  1.020
 G0B  HN32  N32   single  0.860  0.020  1.020
 G0B  N32   HN3A  single  0.860  0.020  1.020
 G0B  N54   C52   double  1.323  0.020  1.323
 G0B  C52   N53   single  1.327  0.020  1.327
 G0B  N53   HN5D  single  0.890  0.020  1.040
 G0B  N53   HN53  single  0.890  0.020  1.040
 G0B  HN5B  N54   single  0.860  0.020  1.020
 G0B  N54   HN54  single  0.860  0.020  1.020
 G0B  N57   C56   double  1.330  0.020  1.330
 G0B  C56   N58   single  1.326  0.020  1.326
 G0B  HN57  N57   single  0.860  0.020  1.020
 G0B  HN5C  N57   single  0.860  0.020  1.020
 G0B  HN5A  N58   single  0.860  0.020  1.020
 G0B  N58   HN58  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
 G0B  H1    C1   O7    109.50  3.000
 G0B  H1    C1   C2    109.58  3.000
 G0B  O7    C1   C2    109.67  3.000
 G0B  H1    C1   O18   110.77  3.000
 G0B  C2    C1   O18   108.18  3.000
 G0B  O7    C1   O18   109.12  3.000
 G0B  C22   O18  C1    116.44  3.000
 G0B  H2    C2   C3    108.08  3.000
 G0B  C3    C2   N8    109.93  3.000
 G0B  H2    C2   N8    109.53  3.000
 G0B  C3    C2   C1    109.55  3.000
 G0B  N8    C2   C1    111.14  3.000
 G0B  H2    C2   C1    108.55  3.000
 G0B  HN8   N8   C9    116.15  3.000
 G0B  HN8   N8   C2    116.72  3.000
 G0B  C9    N8   C2    125.16  3.000
 G0B  H3    C3   C4    107.19  3.000
 G0B  H3    C3   O16   111.03  3.000
 G0B  C4    C3   O16   112.37  3.000
 G0B  H3    C3   C2    108.02  3.000
 G0B  C4    C3   C2    110.74  3.000
 G0B  O16   C3   C2    107.43  3.000
 G0B  HO16  O16  C3    108.42  3.000
 G0B  H4    C4   C5    109.01  3.000
 G0B  C5    C4   O17   110.64  3.000
 G0B  H4    C4   O17   111.49  3.000
 G0B  O17   C4   C3    108.09  3.000
 G0B  C5    C4   C3    108.89  3.000
 G0B  H4    C4   C3    108.67  3.000
 G0B  HO17  O17  C4    109.20  3.000
 G0B  H5    C5   C6    109.23  3.000
 G0B  H5    C5   O7    109.88  3.000
 G0B  C6    C5   O7    106.50  3.000
 G0B  H5    C5   C4    108.09  3.000
 G0B  C6    C5   C4    114.18  3.000
 G0B  O7    C5   C4    108.92  3.000
 G0B  C5    O7   C1    112.61  3.000
 G0B  H6A   C6   H6    106.65  3.000
 G0B  H6A   C6   N12   110.29  3.000
 G0B  H6    C6   N12   107.16  3.000
 G0B  N12   C6   C5    111.77  3.000
 G0B  H6A   C6   C5    110.73  3.000
 G0B  H6    C6   C5    110.06  3.000
 G0B  H19   C19  C20   108.23  3.000
 G0B  H19   C19  C24   108.76  3.000
 G0B  C20   C19  C24   110.77  3.000
 G0B  C24   C19  N25   111.80  3.000
 G0B  H19   C19  N25   108.00  3.000
 G0B  C20   C19  N25   109.17  3.000
 G0B  HN25  N25  C26   116.70  3.000
 G0B  C26   N25  C19   125.59  3.000
 G0B  HN25  N25  C19   117.31  3.000
 G0B  H24   C24  O33   110.40  3.000
 G0B  O33   C24  C23   108.68  3.000
 G0B  H24   C24  C23   109.15  3.000
 G0B  C23   C24  C19   109.71  3.000
 G0B  O33   C24  C19   110.05  3.000
 G0B  H24   C24  C19   108.84  3.000
 G0B  H23   C23  C22   107.28  3.000
 G0B  H23   C23  O34   110.89  3.000
 G0B  C22   C23  O34   107.91  3.000
 G0B  O34   C23  C24   109.78  3.000
 G0B  H23   C23  C24   108.97  3.000
 G0B  C22   C23  C24   111.99  3.000
 G0B  C35   O34  C23   119.51  3.000
 G0B  H22   C22  C21   108.73  3.000
 G0B  H22   C22  C23   108.66  3.000
 G0B  C21   C22  C23   109.86  3.000
 G0B  H22   C22  O18   110.64  3.000
 G0B  C21   C22  O18   108.97  3.000
 G0B  C23   C22  O18   109.96  3.000
 G0B  H21   C21  C20   109.65  3.000
 G0B  H21   C21  N29   108.32  3.000
 G0B  C20   C21  N29   111.28  3.000
 G0B  H21   C21  C22   105.71  3.000
 G0B  N29   C21  C22   109.20  3.000
 G0B  C20   C21  C22   112.46  3.000
 G0B  HN29  N29  C30   116.20  3.000
 G0B  HN29  N29  C21   116.24  3.000
 G0B  C30   N29  C21   125.65  3.000
 G0B  H20A  C20  H20   106.61  3.000
 G0B  H20   C20  C21   109.86  3.000
 G0B  H20A  C20  C21   109.88  3.000
 G0B  H20   C20  C19   110.23  3.000
 G0B  H20A  C20  C19   109.47  3.000
 G0B  C21   C20  C19   110.71  3.000
 G0B  H35   C35  O40   108.49  3.000
 G0B  O40   C35  C36   104.20  3.000
 G0B  H35   C35  C36   110.29  3.000
 G0B  C36   C35  O34   110.33  3.000
 G0B  O40   C35  O34   110.59  3.000
 G0B  H35   C35  O34   112.58  3.000
 G0B  H36   C36  O41   111.95  3.000
 G0B  H36   C36  C37   111.98  3.000
 G0B  O41   C36  C37   108.18  3.000
 G0B  C37   C36  C35   102.21  3.000
 G0B  H36   C36  C35   110.26  3.000
 G0B  O41   C36  C35   111.86  3.000
 G0B  H37   C37  O43   110.58  3.000
 G0B  O43   C37  C38   108.80  3.000
 G0B  H37   C37  C38   109.66  3.000
 G0B  O43   C37  C36   115.64  3.000
 G0B  C38   C37  C36   104.15  3.000
 G0B  H37   C37  C36   107.74  3.000
 G0B  H38   C38  C39   109.52  3.000
 G0B  H38   C38  O40   109.62  3.000
 G0B  C39   C38  O40   111.37  3.000
 G0B  H38   C38  C37   109.17  3.000
 G0B  C39   C38  C37   112.72  3.000
 G0B  O40   C38  C37   104.30  3.000
 G0B  C38   O40  C35   104.05  3.000
 G0B  H39A  C39  H39   106.89  3.000
 G0B  H39   C39  O42   111.61  3.000
 G0B  H39A  C39  O42   111.37  3.000
 G0B  H39   C39  C38   107.79  3.000
 G0B  H39A  C39  C38   109.97  3.000
 G0B  O42   C39  C38   109.12  3.000
 G0B  H47   C47  O60   111.54  3.000
 G0B  H47   C47  C48   108.71  3.000
 G0B  O60   C47  C48   111.43  3.000
 G0B  H47   C47  C46   108.45  3.000
 G0B  O60   C47  C46   107.44  3.000
 G0B  C48   C47  C46   109.20  3.000
 G0B  H46   C46  O59   111.07  3.000
 G0B  O59   C46  C45   107.63  3.000
 G0B  H46   C46  C45   108.19  3.000
 G0B  O59   C46  C47   112.15  3.000
 G0B  C45   C46  C47   110.46  3.000
 G0B  H46   C46  C47   107.29  3.000
 G0B  H45   C45  N51   109.45  3.000
 G0B  H45   C45  C44   108.58  3.000
 G0B  N51   C45  C44   111.43  3.000
 G0B  H45   C45  C46   108.12  3.000
 G0B  N51   C45  C46   109.78  3.000
 G0B  C44   C45  C46   109.41  3.000
 G0B  H44   C44  O50   109.75  3.000
 G0B  O50   C44  O43   108.21  3.000
 G0B  H44   C44  O43   111.31  3.000
 G0B  O50   C44  C45   109.65  3.000
 G0B  O43   C44  C45   108.41  3.000
 G0B  H44   C44  C45   109.48  3.000
 G0B  C44   O43  C37   115.07  3.000
 G0B  H48   C48  C49   108.58  3.000
 G0B  C49   C48  O50   107.12  3.000
 G0B  H48   C48  O50   110.26  3.000
 G0B  C49   C48  C47   113.40  3.000
 G0B  O50   C48  C47   108.45  3.000
 G0B  H48   C48  C47   109.00  3.000
 G0B  C48   O50  C44   113.11  3.000
 G0B  H49A  C49  H49   106.58  3.000
 G0B  H49A  C49  N55   107.41  3.000
 G0B  H49   C49  N55   110.06  3.000
 G0B  H49A  C49  C48   109.45  3.000
 G0B  H49   C49  C48   111.05  3.000
 G0B  N55   C49  C48   112.07  3.000
 G0B  HN12  N12  C13   116.92  3.000
 G0B  C13   N12  C6    124.16  3.000
 G0B  HN12  N12  C6    116.28  3.000
 G0B  HO41  O41  C36   108.78  3.000
 G0B  HO59  O59  C46   108.22  3.000
 G0B  HO60  O60  C47   109.21  3.000
 G0B  HO42  O42  C39   108.66  3.000
 G0B  HO33  O33  C24   109.80  3.000
 G0B  HN55  N55  C56   116.84  3.000
 G0B  HN55  N55  C49   116.62  3.000
 G0B  C56   N55  C49   126.53  3.000
 G0B  HN51  N51  C52   116.70  3.000
 G0B  C52   N51  C45   125.73  3.000
 G0B  HN51  N51  C45   117.35  3.000
 G0B  N11   C9   N10   120.05  3.000
 G0B  N10   C9   N8    120.86  3.000
 G0B  N11   C9   N8    119.09  3.000
 G0B  HN1C  N10  HN10  117.19  3.000
 G0B  HN10  N10  C9    121.71  3.000
 G0B  HN1C  N10  C9    120.83  3.000
 G0B  HN1B  N11  HN11  117.18  3.000
 G0B  HN1B  N11  C9    121.49  3.000
 G0B  HN11  N11  C9    121.29  3.000
 G0B  N15   C13  N14   119.49  3.000
 G0B  N15   C13  N12   119.73  3.000
 G0B  N14   C13  N12   120.79  3.000
 G0B  HN1D  N14  HN14  116.35  3.000
 G0B  HN1D  N14  C13   122.81  3.000
 G0B  HN14  N14  C13   120.70  3.000
 G0B  HN1A  N15  HN15  115.85  3.000
 G0B  HN1A  N15  C13   122.44  3.000
 G0B  HN15  N15  C13   119.28  3.000
 G0B  N28   C26  N27   120.27  3.000
 G0B  N28   C26  N25   120.51  3.000
 G0B  N27   C26  N25   119.20  3.000
 G0B  HN2B  N27  HN27  117.43  3.000
 G0B  HN2B  N27  C26   121.08  3.000
 G0B  HN27  N27  C26   121.46  3.000
 G0B  HN2A  N28  HN28  116.83  3.000
 G0B  HN2A  N28  C26   118.92  3.000
 G0B  HN28  N28  C26   119.45  3.000
 G0B  N32   C30  N31   119.81  3.000
 G0B  N32   C30  N29   121.46  3.000
 G0B  N31   C30  N29   118.73  3.000
 G0B  HN3B  N31  HN31  116.73  3.000
 G0B  HN31  N31  C30   121.51  3.000
 G0B  HN3B  N31  C30   121.25  3.000
 G0B  HN3A  N32  HN32  116.32  3.000
 G0B  HN3A  N32  C30   122.97  3.000
 G0B  HN32  N32  C30   120.67  3.000
 G0B  N54   C52  N53   119.88  3.000
 G0B  N53   C52  N51   121.00  3.000
 G0B  N54   C52  N51   119.10  3.000
 G0B  HN5D  N53  HN53  116.31  3.000
 G0B  HN53  N53  C52   119.70  3.000
 G0B  HN5D  N53  C52   120.62  3.000
 G0B  HN5B  N54  HN54  117.35  3.000
 G0B  HN54  N54  C52   121.49  3.000
 G0B  HN5B  N54  C52   121.13  3.000
 G0B  N58   C56  N57   119.20  3.000
 G0B  N58   C56  N55   121.85  3.000
 G0B  N57   C56  N55   118.95  3.000
 G0B  HN5C  N57  HN57  116.21  3.000
 G0B  HN5C  N57  C56   120.40  3.000
 G0B  HN57  N57  C56   120.59  3.000
 G0B  HN5A  N58  HN58  117.01  3.000
 G0B  HN58  N58  C56   122.03  3.000
 G0B  HN5A  N58  C56   120.75  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
 G0B  CONST_05  N31   C30  N29  C21  180.00   0.0  0
 G0B  CONST_06  N32   C30  N29  C21    0.00   0.0  0
 G0B  CONST_07  N54   C52  N51  C45  180.00   0.0  0
 G0B  CONST_08  N53   C52  N51  C45    0.00   0.0  0
 G0B  CONST_09  N14   C13  N12  C6     0.00   0.0  0
 G0B  CONST_10  N15   C13  N12  C6   180.00   0.0  0
 G0B  CONST_11  N57   C56  N55  C49  180.00   0.0  0
 G0B  CONST_12  N58   C56  N55  C49    0.00   0.0  0
 G0B  CONST_13  HN11  N11  C9   N8   180.00   0.0  0
 G0B  CONST_14  HN1B  N11  C9   N8     0.00   0.0  0
 G0B  CONST_15  HN1C  N10  C9   N8   180.00   0.0  0
 G0B  CONST_16  HN10  N10  C9   N8     0.00   0.0  0
 G0B  CONST_17  HN27  N27  C26  N25    0.00   0.0  0
 G0B  CONST_18  HN2B  N27  C26  N25  180.00   0.0  0
 G0B  CONST_19  HN28  N28  C26  N25  180.00   0.0  0
 G0B  CONST_21  HN3B  N31  C30  N29  180.00   0.0  0
 G0B  CONST_22  HN31  N31  C30  N29    0.00   0.0  0
 G0B  CONST_23  HN32  N32  C30  N29  180.00   0.0  0
 G0B  CONST_24  HN3A  N32  C30  N29    0.00   0.0  0
 G0B  CONST_25  HN14  N14  C13  N12  180.00   0.0  0
 G0B  CONST_26  HN1D  N14  C13  N12    0.00   0.0  0
 G0B  CONST_27  HN15  N15  C13  N12  180.00   0.0  0
 G0B  CONST_29  HN57  N57  C56  N55    0.00   0.0  0
 G0B  CONST_30  HN5C  N57  C56  N55  180.00   0.0  0
 G0B  CONST_31  HN5A  N58  C56  N55  180.00   0.0  0
 G0B  CONST_32  HN58  N58  C56  N55    0.00   0.0  0
 G0B  CONST_33  HN5B  N54  C52  N51  180.00   0.0  0
 G0B  CONST_34  HN54  N54  C52  N51    0.00   0.0  0
 G0B  CONST_36  HN53  N53  C52  N51  180.00   0.0  0
 G0B  CONST_37  HN8   N8   C9   N10  180.00   0.0  0
 G0B  CONST_38  HN12  N12  C13  N14  180.00   0.0  0
 G0B  CONST_39  HN25  N25  C26  N27    0.00   0.0  0
 G0B  CONST_41  HN51  N51  C52  N53  180.00   0.0  0
 G0B  CONST_42  HN55  N55  C56  N57    0.00   0.0  0
 G0B  Var_01    C13   N12  C6   C5   -79.54  30.0  3
 G0B  Var_02    C56   N55  C49  C48   94.13  30.0  1

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
 G0B  chir_01  C1   O18  O7   C2   negativ
 G0B  chir_02  C2   N8   C3   C1   negativ
 G0B  chir_03  C3   O16  C2   C4   negativ
 G0B  chir_04  C4   O17  C3   C5   positiv
 G0B  chir_05  C5   O7   C4   C6   positiv
 G0B  chir_06  C19  N25  C20  C24  positiv
 G0B  chir_07  C24  O33  C19  C23  negativ
 G0B  chir_08  C23  O34  C22  C24  negativ
 G0B  chir_09  C22  O18  C21  C23  negativ
 G0B  chir_10  C21  N29  C20  C22  negativ
 G0B  chir_11  C35  O34  O40  C36  positiv
 G0B  chir_12  C36  O41  C37  C35  negativ
 G0B  chir_13  C37  O43  C36  C38  negativ
 G0B  chir_14  C38  O40  C37  C39  negativ
 G0B  chir_15  C47  O60  C48  C46  negativ
 G0B  chir_16  C46  O59  C47  C45  positiv
 G0B  chir_17  C45  N51  C46  C44  negativ
 G0B  chir_18  C44  O43  O50  C45  negativ
 G0B  chir_19  C48  O50  C49  C47  negativ

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
 G0B  plan-1  C2    0.020
 G0B  plan-1  N8    0.020
 G0B  plan-1  C9    0.020
 G0B  plan-1  N10   0.020
 G0B  plan-1  N11   0.020
 G0B  plan-1  HN8   0.020
 G0B  plan-1  HN11  0.020
 G0B  plan-1  HN1B  0.020
 G0B  plan-1  HN10  0.020
 G0B  plan-1  HN1C  0.020
 G0B  plan-2  C6    0.020
 G0B  plan-2  N12   0.020
 G0B  plan-2  C13   0.020
 G0B  plan-2  N14   0.020
 G0B  plan-2  N15   0.020
 G0B  plan-2  HN12  0.020
 G0B  plan-2  HN15  0.020
 G0B  plan-2  HN1A  0.020
 G0B  plan-2  HN14  0.020
 G0B  plan-2  HN1D  0.020
 G0B  plan-3  C19   0.020
 G0B  plan-3  N25   0.020
 G0B  plan-3  C26   0.020
 G0B  plan-3  N27   0.020
 G0B  plan-3  N28   0.020
 G0B  plan-3  HN25  0.020
 G0B  plan-3  HN28  0.020
 G0B  plan-3  HN2A  0.020
 G0B  plan-3  HN27  0.020
 G0B  plan-3  HN2B  0.020
 G0B  plan-4  C21   0.020
 G0B  plan-4  N29   0.020
 G0B  plan-4  C30   0.020
 G0B  plan-4  N31   0.020
 G0B  plan-4  N32   0.020
 G0B  plan-4  HN29  0.020
 G0B  plan-4  HN32  0.020
 G0B  plan-4  HN3A  0.020
 G0B  plan-4  HN31  0.020
 G0B  plan-4  HN3B  0.020
 G0B  plan-5  C45   0.020
 G0B  plan-5  N51   0.020
 G0B  plan-5  C52   0.020
 G0B  plan-5  N53   0.020
 G0B  plan-5  N54   0.020
 G0B  plan-5  HN51  0.020
 G0B  plan-5  HN54  0.020
 G0B  plan-5  HN5B  0.020
 G0B  plan-5  HN53  0.020
 G0B  plan-5  HN5D  0.020
 G0B  plan-6  C49   0.020
 G0B  plan-6  N55   0.020
 G0B  plan-6  C56   0.020
 G0B  plan-6  N57   0.020
 G0B  plan-6  N58   0.020
 G0B  plan-6  HN58  0.020
 G0B  plan-6  HN5A  0.020
 G0B  plan-6  HN55  0.020
 G0B  plan-6  HN57  0.020
 G0B  plan-6  HN5C  0.020

