# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Tue Jan 24 16:14:23 2023
#   Inital geometry file: a 414 line input string
#   Ligand name: (2R,3S,4S,5R,6R)-2-{[(2R,3S,4S,5S,6S)-2-{[(1R,2S)-2-[({6-amino-2-[(1S)-3-amino-1-{[(2S)-2,3-diamino-3-oxopropyl]amino}-3-oxopropyl]-5-methylpyrimidin-4-yl}carbonyl)amino]-3-{[(3R,4S,5S)-6-{[(2S)-1-({2-[(4'R)-4-{[(3E)-3-amino-3-iminopropyl]carbamoyl}-4',5'-dihydro-2,4'-bi-1,3-thiazol-2'-yl]ethyl}amino)-3-hydroxy-3-methyl-1-oxobutan-2-yl]amino}-1,4-dihydroxy-5-methyl-6-oxohexan-3-yl]amino}-1-(1H-imidazol-4-yl)-3-oxopropyl]oxy}-4,5-dihydroxy-6-methyltetrahydro-2H-pyran-3-yl]oxy}-3,5-dihydroxy-6-(hydroxymethyl)tetrahydro-2H-pyran-4-yl carbamate (non-preferred name)
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: C[C@@H]1O[C@@H](O[C@H]([C@H](NC(=O)c2nc(nc(N)c2C)[C@H](CC(N)=O)NC[C@H](N)C(N)=O)C(=O)N[C@H](CCO)[C@@H](O)[C@H](C)C(=O)N[C@H](C(=O)NCCC3=N[C@H](CS3)c4scc(n4)C(=O)NCCC(N)=N)C(C)(C)O)c5c[nH]cn5)[C@@H](O[C@H]6O[C@H](CO)[C@@H](O)[C@H](OC(N)=O)[C@@H]6O)[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
 52G  52G  "Zorbamycin"  ligand  182  97  .  2023-02-15  2023-02-15
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as OK
;

data_comp_52G
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
 52G  O1   O  O     0  -0.323   8.1127  -18.2578  13.3903
 52G  C1   C  C     0   0.496   6.9541  -17.9744  13.1510
 52G  C2   C  CH1   0  -0.214   6.5831  -16.6472  12.4754
 52G  C3   C  CH2   0  -0.299   5.1229  -16.2091  12.6049
 52G  O4   O  O     0  -0.541   1.2073  -16.1048  14.8806
 52G  C5   C  CH2   0  -0.571   2.2008  -15.8726  12.7331
 52G  C6   C  CH1   0  -0.207   2.9042  -16.6056  11.5962
 52G  C7   C  CR6   0   0.388   3.0181  -15.7576  10.3332
 52G  C8   C  CR6   0   0.524   2.4866  -13.9201   9.1163
 52G  C9   C  CR6   0  -0.127   3.1621  -14.4414   7.9723
 52G  C10  C  CR6   0   0.182   3.7946  -15.6480   8.1935
 52G  O12  O  O     0  -0.643   4.8327  -15.9437   6.0254
 52G  NQ   N  NH2   0  -0.819   5.1097  -11.7095   9.5759
 52G  C70  C  C     0   0.766   5.8714  -12.7930   9.3639
 52G  O70  O  O     0  -0.487   5.9441  -13.7484  10.1119
 52G  O68  O  O2    0  -0.474   6.5481  -12.6838   8.2160
 52G  C68  C  CH1   0  -0.022   7.3575  -13.7722   7.7934
 52G  C69  C  CH1   0  -0.027   8.6883  -13.8164   8.5403
 52G  O69  O  OH1   0  -0.580   9.2871  -12.5530   8.4231
 52G  C67  C  CH1   0  -0.044   7.5770  -13.5972   6.2895
 52G  O67  O  OH1   0  -0.682   6.3739  -13.5564   5.5745
 52G  C65  C  CH1   0  -0.054   8.5022  -14.7203   5.8014
 52G  C66  C  CH2   0  -0.158   8.8716  -14.5676   4.3421
 52G  O66  O  OH1   0  -0.669   9.6238  -15.6938   3.9552
 52G  O64  O  O2    0  -0.467   9.7129  -14.7220   6.5402
 52G  C64  C  CH1   0   0.203   9.5761  -14.8975   7.9150
 52G  O56  O  O2    0  -0.512   9.0131  -16.1342   8.2395
 52G  C57  C  CH1   0  -0.017   9.8114  -17.2549   7.9335
 52G  C58  C  CH1   0  -0.067  10.6194  -17.7327   9.1363
 52G  O58  O  OH1   0  -0.669   9.7703  -17.9715  10.2306
 52G  C59  C  CH1   0   0.037  11.3752  -19.0094   8.7423
 52G  O59  O  OH1   0  -0.632  12.3657  -18.6283   7.8174
 52G  C60  C  CH1   0   0.026  10.3927  -20.0356   8.1791
 52G  C61  C  CH3   0  -0.706  11.0643  -21.3056   7.6980
 52G  O62  O  O2    0  -0.472   9.6840  -19.4936   7.0672
 52G  C63  C  CH1   0   0.278   8.9351  -18.3420   7.3097
 52G  OH1  O  O2    0  -0.450   7.8246  -18.5855   8.1198
 52G  C14  C  CH1   0  -0.113   6.7990  -19.3500   7.5059
 52G  C27  C  CR5   0   0.157   6.1186  -20.1462   8.5692
 52G  NJ   N  N     0  -0.385   5.2602  -19.5854   9.4767
 52G  C29  C  CR15  0   0.080   4.9271  -20.5439  10.3014
 52G  NI   N  NR15  0  -0.436   5.5264  -21.7003   9.9662
 52G  C28  C  CR15  0  -0.203   6.2913  -21.4708   8.8627
 52G  C13  C  CH1   0  -0.213   5.8470  -18.4269   6.7145
 52G  NH   N  NH1   0  -0.555   5.0979  -17.5529   7.5758
 52G  C12  C  C     0   0.453   4.6217  -16.3766   7.1563
 52G  NG   N  N     0  -0.508   3.7135  -16.3019   9.3591
 52G  CA   C  CH3   0  -0.731   3.1021  -13.6564   6.6989
 52G  NF   N  NH2   0  -0.845   1.8616  -12.7355   9.0691
 52G  NE   N  N     0  -0.462   2.4137  -14.5867  10.2674
 52G  ND   N  NH2   0  -0.806   2.2983  -17.9071  14.0888
 52G  NC   N  NH1   0  -0.622   4.2044  -17.1547  11.9743
 52G  NB   N  NH2   0  -0.848   6.9160  -16.7594  11.0656
 52G  NA   N  NH2   0  -0.327   5.9002  -18.7648  13.4369
 52G  C30  C  C     0   0.595   4.9778  -19.2961   5.8032
 52G  O30  O  O     0  -0.533   5.4984  -19.8507   4.8402
 52G  NK   N  NH1   0  -0.579   3.6941  -19.4318   6.1403
 52G  C31  C  CH1   0  -0.155   2.7412  -20.2405   5.4068
 52G  CB   C  CH2   0  -0.408   1.8664  -19.3735   4.4995
 52G  C96  C  CH2   0  -0.154   2.6587  -18.5564   3.4844
 52G  O97  O  OH1   0  -0.683   3.4545  -19.3406   2.6247
 52G  C33  C  CH1   0   0.033   1.9105  -21.0597   6.4066
 52G  OH2  O  OH1   0  -0.670   1.0676  -21.9036   5.6605
 52G  C34  C  CH1   0  -0.383   2.7931  -21.8722   7.3786
 52G  CC   C  CH3   0  -0.662   3.7791  -22.7890   6.6694
 52G  C36  C  C     0   0.592   1.9328  -22.6671   8.3544
 52G  O36  O  O     0  -0.478   2.0099  -23.8819   8.4627
 52G  NL   N  NH1   0  -0.664   1.1038  -21.9402   9.1318
 52G  C37  C  CH1   0  -0.238   0.3898  -22.5242  10.2439
 52G  C38  C  CT    0   0.184   0.1096  -21.4593  11.3360
 52G  CD   C  CH3   0  -0.665   1.4136  -20.8279  11.8015
 52G  C98  C  CH3   0  -0.682  -0.5630  -22.1332  12.5344
 52G  OH3  O  OH1   0  -0.643  -0.6780  -20.4108  10.8128
 52G  C40  C  C     0   0.609  -0.9178  -23.1636   9.7615
 52G  O40  O  O     0  -0.385  -1.9414  -22.4991   9.6149
 52G  NM   N  NH1   0  -0.665  -0.8802  -24.4817   9.5515
 52G  C41  C  CH2   0  -0.298  -2.0699  -25.2680   9.2983
 52G  C42  C  CH2   0  -0.524  -1.9039  -26.7003   9.8111
 52G  C43  C  CR5   0   0.144  -1.2636  -26.7355  11.1613
 52G  NN   N  N     0  -0.309  -0.2036  -27.3825  11.4009
 52G  S43  S  S2    0  -0.006  -1.9344  -25.7477  12.4596
 52G  C44  C  CH2   0  -0.573  -0.6728  -26.3843  13.5996
 52G  C45  C  CR15  0  -0.174   0.3697  -27.0635  12.6951
 52G  C46  C  CR5   0   0.005   1.5676  -26.1989  12.4007
 52G  NO   N  N     0  -0.390   2.0256  -25.2351  13.1222
 52G  S46  S  S2    0   0.326   2.4675  -26.4904  10.9493
 52G  C47  C  CR15  0  -0.494   3.5365  -25.2383  11.3813
 52G  C48  C  CR5   0   0.193   3.1369  -24.6738  12.5520
 52G  C49  C  C     0   0.555   3.7783  -23.4754  13.1386
 52G  O49  O  O     0  -0.468   4.7116  -22.9148  12.5687
 52G  NP   N  NH1   0  -0.646   3.2538  -23.0400  14.2888
 52G  C50  C  CH2   0  -0.376   3.5779  -21.7380  14.8239
 52G  C51  C  CH2   0  -0.490   4.9807  -21.6170  15.4562
 52G  C52  C  C     0   0.234   5.4437  -20.2024  15.2493
 52G  N99  N  N     0  -0.675   5.2410  -19.3097  16.1280
 52G  N53  N  NH2   0  -0.272   6.0125  -20.0081  13.9986
 52G  H1   H  HCH1  0   0.238   7.1745  -15.8866  13.0052
 52G  H2   H  HCH2  0   0.267   4.8740  -16.1054  13.6647
 52G  H3   H  HCH2  0   0.238   5.0542  -15.2061  12.1674
 52G  H4   H  HCH2  0   0.268   1.2546  -15.4820  12.3590
 52G  H5   H  HCH2  0   0.292   2.7687  -14.9887  13.0343
 52G  H6   H  HCH1  0   0.323   2.2826  -17.4631  11.3075
 52G  H7   H  HNH2  0   0.414   4.4866  -11.6952  10.3641
 52G  H8   H  HNH2  0   0.414   5.0056  -10.9895   8.8820
 52G  H9   H  HCH1  0   0.286   6.8341  -14.7178   7.9712
 52G  H11  H  HOH1  0   0.417  10.0463  -12.5141   9.0136
 52G  H12  H  HCH1  0   0.230   8.0703  -12.6367   6.1073
 52G  H13  H  HOH1  0   0.457   5.8725  -14.3744   5.7235
 52G  H14  H  HCH1  0   0.220   7.9759  -15.6799   5.9196
 52G  H15  H  HCH2  0   0.243   7.9486  -14.4773   3.7607
 52G  H16  H  HCH2  0   0.172   9.4335  -13.6325   4.2082
 52G  H17  H  HOH1  0   0.454   9.7937  -15.6299   3.0114
 52G  H18  H  HCH1  0   0.206  10.5956  -14.8116   8.3164
 52G  H19  H  HCH1  0   0.281  10.5415  -17.0051   7.1558
 52G  H20  H  HCH1  0   0.214  11.3579  -16.9545   9.3795
 52G  H21  H  HOH1  0   0.437  10.3129  -18.1047  11.0144
 52G  H22  H  HCH1  0   0.229  11.8268  -19.4387   9.6495
 52G  H23  H  HOH1  0   0.458  12.9657  -19.3664   7.6735
 52G  H24  H  HCH1  0   0.222   9.6955  -20.2957   8.9844
 52G  H25  H  HCH3  0   0.216  10.3225  -22.0367   7.3779
 52G  H26  H  HCH3  0   0.261  11.7364  -21.1210   6.8585
 52G  H27  H  HCH3  0   0.206  11.6427  -21.7533   8.5077
 52G  H28  H  HCH1  0   0.203   8.6190  -18.0005   6.3143
 52G  H29  H  HCH1  0   0.285   7.2333  -20.0526   6.7869
 52G  H31  H  HCR5  0   0.216   4.2665  -20.4491  11.1462
 52G  H32  H  HNR5  0   0.453   5.4279  -22.5649  10.4791
 52G  H33  H  HCR5  0   0.265   6.8812  -22.2388   8.3910
 52G  H34  H  HCH1  0   0.339   6.4533  -17.8233   6.0335
 52G  H35  H  HNH1  0   0.432   4.8849  -17.8627   8.5247
 52G  H36  H  HCH3  0   0.267   3.7538  -12.7798   6.7424
 52G  H37  H  HCH3  0   0.242   3.3865  -14.2396   5.8334
 52G  H38  H  HCH3  0   0.269   2.0868  -13.2935   6.5304
 52G  H39  H  HNH2  0   0.388   1.4718  -12.3660   9.9202
 52G  H40  H  HNH2  0   0.404   2.0183  -12.0821   8.3221
 52G  H41  H  HNH2  0   0.431   2.1323  -18.4445  14.9250
 52G  H42  H  HNH2  0   0.486   2.9222  -18.2894  13.3978
 52G  H43  H  HNH1  0   0.390   4.6454  -17.5078  11.1278
 52G  H45  H  HNH2  0   0.392   6.7998  -15.8559  10.6229
 52G  H46  H  HNH2  0   0.364   7.8810  -17.0330  10.9288
 52G  H48  H  HNH2  0   0.176   8.7290  -21.4379  13.7083
 52G  H49  H  HNH2  0   0.203   4.9877  -18.4797  13.0768
 52G  H50  H  HNH1  0   0.408   3.3452  -18.8977   6.9232
 52G  H51  H  HCH1  0   0.285   3.3050  -20.9380   4.7854
 52G  H52  H  HCH2  0   0.261   1.1594  -20.0190   3.9763
 52G  H53  H  HCH2  0   0.238   1.2757  -18.6837   5.1115
 52G  H54  H  HCH2  0   0.238   1.9505  -18.0130   2.8542
 52G  H55  H  HCH2  0   0.094   3.2560  -17.7930   3.9998
 52G  H56  H  HOH1  0   0.454   4.2164  -19.6537   3.1289
 52G  H57  H  HCH1  0   0.250   1.3156  -20.3366   6.9843
 52G  H58  H  HOH1  0   0.448   0.2476  -22.0376   6.1451
 52G  H59  H  HCH1  0   0.312   3.3559  -21.1546   7.9844
 52G  H60  H  HCH3  0   0.209   4.3379  -23.3882   7.3862
 52G  H61  H  HCH3  0   0.228   3.2784  -23.4710   5.9821
 52G  H62  H  HCH3  0   0.248   4.5107  -22.2153   6.1037
 52G  H63  H  HNH1  0   0.399   1.0446  -20.9405   9.0127
 52G  H64  H  HCH1  0   0.245   1.0238  -23.2951  10.6921
 52G  H65  H  HCH3  0   0.257   1.2176  -20.1321  12.6182
 52G  H66  H  HCH3  0   0.250   2.0988  -21.5902  12.1667
 52G  H67  H  HCH3  0   0.251   1.9156  -20.2720  11.0096
 52G  H68  H  HCH3  0   0.198  -0.7349  -21.3952  13.3188
 52G  H69  H  HCH3  0   0.258  -1.5238  -22.5816  12.2831
 52G  H70  H  HCH3  0   0.188   0.0732  -22.9181  12.9476
 52G  H71  H  HOH1  0   0.445  -1.4525  -20.8286  10.4048
 52G  H72  H  HNH1  0   0.402   0.0198  -24.9388   9.5668
 52G  H73  H  HCH2  0   0.281  -2.9075  -24.7840   9.8004
 52G  H74  H  HCH2  0   0.237  -2.3139  -25.3011   8.2339
 52G  H75  H  HCH2  0   0.303  -2.8886  -27.1709   9.8430
 52G  H76  H  HCH2  0   0.246  -1.2794  -27.2839   9.1347
 52G  H80  H  HCH2  0   0.263  -0.2522  -25.5702  14.1856
 52G  H81  H  HCH2  0   0.329  -1.1302  -27.1054  14.2743
 52G  H82  H  HCR5  0   0.304   0.7226  -27.9807  13.1765
 52G  H86  H  HCR5  0   0.297   4.3677  -24.9578  10.7551
 52G  H88  H  HNH1  0   0.412   2.4778  -23.5504  14.6808
 52G  H89  H  HCH2  0   0.275   3.4705  -20.9981  14.0259
 52G  H90  H  HCH2  0   0.270   2.8216  -21.4974  15.5676
 52G  H91  H  HCH2  0   0.261   4.9446  -21.8451  16.5196
 52G  H92  H  HCH2  0   0.222   5.6761  -22.3164  14.9912
 52G  H93  H  H     0   0.328   5.5386  -18.3925  15.8025
 52G  H94  H  HNH2  0  -0.248   9.4526  -21.4587  13.5397
 52G  H95  H  HNH2  0   0.385   5.8789  -20.7654  13.3386
 52G  C4   C  C     0   0.470   1.8654  -16.6416  14.0004
 52G  H10  H  HCH1  0   0.206   8.5172  -14.0843   9.5892

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
 52G  O1   C1   double    1.217  0.020  1.217
 52G  C1   C2   single    1.535  0.020  1.535
 52G  C1   NA   single    1.348  0.020  1.348
 52G  C2   C3   single    1.530  0.020  1.530
 52G  C2   NB   single    1.453  0.020  1.453
 52G  C3   NC   single    1.461  0.020  1.461
 52G  C4   O4   double    1.223  0.020  1.223
 52G  C4   C5   single    1.520  0.020  1.520
 52G  C4   ND   single    1.340  0.020  1.340
 52G  C5   C6   single    1.525  0.020  1.525
 52G  C6   C7   single    1.526  0.020  1.526
 52G  C6   NC   single    1.461  0.020  1.461
 52G  C7   NG   aromatic  1.315  0.020  1.315
 52G  C7   NE   aromatic  1.319  0.020  1.319
 52G  C8   C9   aromatic  1.427  0.020  1.427
 52G  C8   NF   single    1.340  0.020  1.340
 52G  C8   NE   aromatic  1.332  0.020  1.332
 52G  C9   C10  aromatic  1.380  0.020  1.380
 52G  C9   CA   single    1.497  0.020  1.497
 52G  C10  C12  single    1.514  0.020  1.514
 52G  C10  NG   aromatic  1.339  0.020  1.339
 52G  O12  C12  double    1.229  0.020  1.229
 52G  NQ   C70  single    1.341  0.020  1.341
 52G  C70  O70  double    1.216  0.020  1.216
 52G  C70  O68  single    1.337  0.020  1.337
 52G  O68  C68  single    1.421  0.020  1.421
 52G  C68  C69  single    1.527  0.020  1.527
 52G  C68  C67  single    1.530  0.020  1.530
 52G  C69  O69  single    1.403  0.020  1.403
 52G  C69  C64  single    1.532  0.020  1.532
 52G  C67  O67  single    1.400  0.020  1.400
 52G  C67  C65  single    1.535  0.020  1.535
 52G  C65  C66  single    1.513  0.020  1.513
 52G  C65  O64  single    1.418  0.020  1.418
 52G  C66  O66  single    1.408  0.020  1.408
 52G  O64  C64  single    1.393  0.020  1.393
 52G  C64  O56  single    1.397  0.020  1.397
 52G  O56  C57  single    1.410  0.020  1.410
 52G  C57  C58  single    1.526  0.020  1.526
 52G  C57  C63  single    1.529  0.020  1.529
 52G  C58  O58  single    1.406  0.020  1.406
 52G  C58  C59  single    1.535  0.020  1.535
 52G  C59  O59  single    1.408  0.020  1.408
 52G  C59  C60  single    1.528  0.020  1.528
 52G  C60  C61  single    1.515  0.020  1.515
 52G  C60  O62  single    1.426  0.020  1.426
 52G  O62  C63  single    1.395  0.020  1.395
 52G  C63  OH1  single    1.396  0.020  1.396
 52G  OH1  C14  single    1.419  0.020  1.419
 52G  C14  C27  single    1.492  0.020  1.492
 52G  C14  C13  single    1.544  0.020  1.544
 52G  C27  NJ   aromatic  1.369  0.020  1.369
 52G  C27  C28  aromatic  1.368  0.020  1.368
 52G  NJ   C29  aromatic  1.308  0.020  1.308
 52G  C29  NI   aromatic  1.345  0.020  1.345
 52G  NI   C28  aromatic  1.362  0.020  1.362
 52G  C13  NH   single    1.438  0.020  1.438
 52G  C13  C30  single    1.530  0.020  1.530
 52G  NH   C12  single    1.337  0.020  1.337
 52G  C30  O30  double    1.227  0.020  1.227
 52G  C30  NK   single    1.334  0.020  1.334
 52G  NK   C31  single    1.449  0.020  1.449
 52G  C31  CB   single    1.530  0.020  1.530
 52G  C31  C33  single    1.537  0.020  1.537
 52G  CB   C96  single    1.525  0.020  1.525
 52G  C96  O97  single    1.410  0.020  1.410
 52G  C33  OH2  single    1.407  0.020  1.407
 52G  C33  C34  single    1.544  0.020  1.544
 52G  C34  CC   single    1.522  0.020  1.522
 52G  C34  C36  single    1.525  0.020  1.525
 52G  C36  O36  double    1.222  0.020  1.222
 52G  C36  NL   single    1.349  0.020  1.349
 52G  NL   C37  single    1.445  0.020  1.445
 52G  C37  C38  single    1.551  0.020  1.551
 52G  C37  C40  single    1.533  0.020  1.533
 52G  C38  CD   single    1.522  0.020  1.522
 52G  C38  C98  single    1.531  0.020  1.531
 52G  C38  OH3  single    1.412  0.020  1.412
 52G  C40  O40  double    1.229  0.020  1.229
 52G  C40  NM   single    1.335  0.020  1.335
 52G  NM   C41  single    1.448  0.020  1.448
 52G  C41  C42  single    1.530  0.020  1.530
 52G  C42  C43  single    1.495  0.020  1.495
 52G  C43  NN   double    1.265  0.020  1.265
 52G  C43  S43  single    1.764  0.020  1.764
 52G  NN   C45  single    1.451  0.020  1.451
 52G  S43  C44  single    1.816  0.020  1.816
 52G  C44  C45  single    1.538  0.020  1.538
 52G  C45  C46  single    1.506  0.020  1.506
 52G  C46  NO   aromatic  1.288  0.020  1.288
 52G  C46  S46  aromatic  1.733  0.020  1.733
 52G  NO   C48  aromatic  1.369  0.020  1.369
 52G  S46  C47  aromatic  1.702  0.020  1.702
 52G  C47  C48  aromatic  1.360  0.020  1.360
 52G  C48  C49  single    1.480  0.020  1.480
 52G  C49  O49  double    1.229  0.020  1.229
 52G  C49  NP   single    1.337  0.020  1.337
 52G  NP   C50  single    1.444  0.020  1.444
 52G  C50  C51  single    1.543  0.020  1.543
 52G  C51  C52  single    1.503  0.020  1.503
 52G  C52  N99  double    1.269  0.020  1.269
 52G  C52  N53  single    1.388  0.020  1.388
 52G  C2   H1   single    0.970  0.020  1.090
 52G  C3   H2   single    0.970  0.020  1.090
 52G  C3   H3   single    0.970  0.020  1.090
 52G  C5   H4   single    0.970  0.020  1.090
 52G  C5   H5   single    0.970  0.020  1.090
 52G  C6   H6   single    0.970  0.020  1.090
 52G  NQ   H7   single    0.860  0.020  1.020
 52G  NQ   H8   single    0.860  0.020  1.020
 52G  C68  H9   single    0.970  0.020  1.090
 52G  C69  H10  single    0.970  0.020  1.090
 52G  O69  H11  single    0.850  0.020  0.980
 52G  C67  H12  single    0.970  0.020  1.090
 52G  O67  H13  single    0.850  0.020  0.980
 52G  C65  H14  single    0.970  0.020  1.090
 52G  C66  H15  single    0.970  0.020  1.090
 52G  C66  H16  single    0.970  0.020  1.090
 52G  O66  H17  single    0.850  0.020  0.980
 52G  C64  H18  single    0.970  0.020  1.090
 52G  C57  H19  single    0.970  0.020  1.090
 52G  C58  H20  single    0.970  0.020  1.090
 52G  O58  H21  single    0.850  0.020  0.980
 52G  C59  H22  single    0.970  0.020  1.090
 52G  O59  H23  single    0.850  0.020  0.980
 52G  C60  H24  single    0.970  0.020  1.090
 52G  C61  H25  single    0.970  0.020  1.090
 52G  C61  H26  single    0.970  0.020  1.090
 52G  C61  H27  single    0.970  0.020  1.090
 52G  C63  H28  single    0.970  0.020  1.090
 52G  C14  H29  single    0.970  0.020  1.090
 52G  C29  H31  single    0.930  0.020  1.080
 52G  NI   H32  single    0.860  0.020  1.020
 52G  C28  H33  single    0.930  0.020  1.080
 52G  C13  H34  single    0.970  0.020  1.090
 52G  NH   H35  single    0.860  0.020  1.020
 52G  CA   H36  single    0.970  0.020  1.090
 52G  CA   H37  single    0.970  0.020  1.090
 52G  CA   H38  single    0.970  0.020  1.090
 52G  NF   H39  single    0.860  0.020  1.020
 52G  NF   H40  single    0.860  0.020  1.020
 52G  ND   H41  single    0.860  0.020  1.020
 52G  ND   H42  single    0.860  0.020  1.020
 52G  NC   H43  single    0.890  0.020  1.040
 52G  NB   H45  single    0.890  0.020  1.040
 52G  NB   H46  single    0.890  0.020  1.040
 52G  NA   H48  single    0.890  0.020  1.040
 52G  NA   H49  single    0.890  0.020  1.040
 52G  NK   H50  single    0.860  0.020  1.020
 52G  C31  H51  single    0.970  0.020  1.090
 52G  CB   H52  single    0.970  0.020  1.090
 52G  CB   H53  single    0.970  0.020  1.090
 52G  C96  H54  single    0.970  0.020  1.090
 52G  C96  H55  single    0.970  0.020  1.090
 52G  O97  H56  single    0.850  0.020  0.980
 52G  C33  H57  single    0.970  0.020  1.090
 52G  OH2  H58  single    0.850  0.020  0.980
 52G  C34  H59  single    0.970  0.020  1.090
 52G  CC   H60  single    0.970  0.020  1.090
 52G  CC   H61  single    0.970  0.020  1.090
 52G  CC   H62  single    0.970  0.020  1.090
 52G  NL   H63  single    0.860  0.020  1.020
 52G  C37  H64  single    0.970  0.020  1.090
 52G  CD   H65  single    0.970  0.020  1.090
 52G  CD   H66  single    0.970  0.020  1.090
 52G  CD   H67  single    0.970  0.020  1.090
 52G  C98  H68  single    0.970  0.020  1.090
 52G  C98  H69  single    0.970  0.020  1.090
 52G  C98  H70  single    0.970  0.020  1.090
 52G  OH3  H71  single    0.850  0.020  0.980
 52G  NM   H72  single    0.860  0.020  1.020
 52G  C41  H73  single    0.970  0.020  1.090
 52G  C41  H74  single    0.970  0.020  1.090
 52G  C42  H75  single    0.970  0.020  1.090
 52G  C42  H76  single    0.970  0.020  1.090
 52G  C44  H80  single    0.970  0.020  1.090
 52G  C44  H81  single    0.970  0.020  1.090
 52G  C45  H82  single    0.970  0.020  1.090
 52G  C47  H86  single    0.930  0.020  1.080
 52G  NP   H88  single    0.860  0.020  1.020
 52G  C50  H89  single    0.970  0.020  1.090
 52G  C50  H90  single    0.970  0.020  1.090
 52G  C51  H91  single    0.970  0.020  1.090
 52G  C51  H92  single    0.970  0.020  1.090
 52G  N99  H93  single    0.890  0.020  1.040
 52G  N53  H94  single    0.890  0.020  1.040
 52G  N53  H95  single    0.890  0.020  1.040

loop_
_chem_comp_angle.comp_id
_chem_comp_angle.atom_id_1
_chem_comp_angle.atom_id_2
_chem_comp_angle.atom_id_3
_chem_comp_angle.value_angle
_chem_comp_angle.value_angle_esd
 52G  NA   C1   C2   114.30  3.000
 52G  NA   C1   O1   124.49  3.000
 52G  C2   C1   O1   121.22  3.000
 52G  H1   C2   NB   113.43  3.000
 52G  H1   C2   C3   105.93  3.000
 52G  NB   C2   C3   108.84  3.000
 52G  H1   C2   C1   104.84  3.000
 52G  NB   C2   C1   107.75  3.000
 52G  C3   C2   C1   116.17  3.000
 52G  H3   C3   H2   106.61  3.000
 52G  H3   C3   NC   112.35  3.000
 52G  H2   C3   NC   109.66  3.000
 52G  H3   C3   C2   106.74  3.000
 52G  H2   C3   C2   109.05  3.000
 52G  NC   C3   C2   112.21  3.000
 52G  H5   C5   H4   104.82  3.000
 52G  H5   C5   C6   110.77  3.000
 52G  H4   C5   C6   108.48  3.000
 52G  H5   C5   C4   107.11  3.000
 52G  H4   C5   C4   106.01  3.000
 52G  C6   C5   C4   118.71  3.000
 52G  H6   C6   NC   106.17  3.000
 52G  H6   C6   C7   105.00  3.000
 52G  NC   C6   C7   110.89  3.000
 52G  H6   C6   C5   108.09  3.000
 52G  NC   C6   C5   113.47  3.000
 52G  C7   C6   C5   112.61  3.000
 52G  NE   C7   NG   124.94  3.000
 52G  NE   C7   C6   120.03  3.000
 52G  NG   C7   C6   115.01  3.000
 52G  NE   C8   NF   116.56  3.000
 52G  NE   C8   C9   122.39  3.000
 52G  NF   C8   C9   121.03  3.000
 52G  CA   C9   C10  127.81  3.000
 52G  CA   C9   C8   118.12  3.000
 52G  C10  C9   C8   114.06  3.000
 52G  NG   C10  C12  113.24  3.000
 52G  NG   C10  C9   122.60  3.000
 52G  C12  C10  C9   124.15  3.000
 52G  H8   NQ   H7   117.84  3.000
 52G  H8   NQ   C70  121.89  3.000
 52G  H7   NQ   C70  119.19  3.000
 52G  O68  C70  O70  124.21  3.000
 52G  O68  C70  NQ   110.92  3.000
 52G  O70  C70  NQ   124.86  3.000
 52G  C68  O68  C70  118.76  3.000
 52G  H9   C68  C67  109.07  3.000
 52G  H9   C68  C69  108.19  3.000
 52G  C67  C68  C69  111.05  3.000
 52G  H9   C68  O68  109.93  3.000
 52G  C67  C68  O68  106.64  3.000
 52G  C69  C68  O68  111.92  3.000
 52G  H10  C69  C64  107.97  3.000
 52G  H10  C69  O69  111.51  3.000
 52G  C64  C69  O69  110.73  3.000
 52G  H10  C69  C68  109.83  3.000
 52G  C64  C69  C68  109.01  3.000
 52G  O69  C69  C68  107.76  3.000
 52G  H11  O69  C69  108.77  3.000
 52G  H12  C67  C65  108.50  3.000
 52G  H12  C67  O67  106.06  3.000
 52G  C65  C67  O67  112.14  3.000
 52G  H12  C67  C68  109.18  3.000
 52G  C65  C67  C68  108.38  3.000
 52G  O67  C67  C68  112.46  3.000
 52G  H13  O67  C67  109.93  3.000
 52G  H14  C65  O64  110.56  3.000
 52G  H14  C65  C66  107.95  3.000
 52G  O64  C65  C66  107.10  3.000
 52G  H14  C65  C67  108.40  3.000
 52G  O64  C65  C67  110.48  3.000
 52G  C66  C65  C67  112.34  3.000
 52G  H16  C66  H15  107.23  3.000
 52G  H16  C66  O66  111.95  3.000
 52G  H15  C66  O66  111.74  3.000
 52G  H16  C66  C65  109.16  3.000
 52G  H15  C66  C65  108.34  3.000
 52G  O66  C66  C65  108.34  3.000
 52G  H17  O66  C66  108.12  3.000
 52G  C64  O64  C65  115.50  3.000
 52G  H18  C64  O56  110.99  3.000
 52G  H18  C64  O64  105.05  3.000
 52G  O56  C64  O64  112.36  3.000
 52G  H18  C64  C69  109.47  3.000
 52G  O56  C64  C69  107.24  3.000
 52G  O64  C64  C69  111.77  3.000
 52G  C57  O56  C64  115.16  3.000
 52G  H19  C57  C63  104.74  3.000
 52G  H19  C57  C58  106.15  3.000
 52G  C63  C57  C58  113.73  3.000
 52G  H19  C57  O56  110.50  3.000
 52G  C63  C57  O56  109.22  3.000
 52G  C58  C57  O56  112.19  3.000
 52G  H20  C58  C59  108.33  3.000
 52G  H20  C58  O58  110.71  3.000
 52G  C59  C58  O58  110.85  3.000
 52G  H20  C58  C57  107.95  3.000
 52G  C59  C58  C57  108.60  3.000
 52G  O58  C58  C57  110.31  3.000
 52G  H21  O58  C58  108.48  3.000
 52G  H22  C59  C60  107.80  3.000
 52G  H22  C59  O59  111.01  3.000
 52G  C60  C59  O59  113.08  3.000
 52G  H22  C59  C58  108.35  3.000
 52G  C60  C59  C58  109.66  3.000
 52G  O59  C59  C58  106.85  3.000
 52G  H23  O59  C59  109.23  3.000
 52G  H24  C60  O62  110.30  3.000
 52G  H24  C60  C61  108.43  3.000
 52G  O62  C60  C61  106.94  3.000
 52G  H24  C60  C59  107.30  3.000
 52G  O62  C60  C59  110.60  3.000
 52G  C61  C60  C59  113.26  3.000
 52G  H27  C61  H26  108.29  3.000
 52G  H27  C61  H25  107.67  3.000
 52G  H26  C61  H25  107.87  3.000
 52G  H27  C61  C60  110.08  3.000
 52G  H26  C61  C60  112.06  3.000
 52G  H25  C61  C60  110.73  3.000
 52G  C63  O62  C60  116.43  3.000
 52G  H28  C63  OH1  110.55  3.000
 52G  H28  C63  O62  104.69  3.000
 52G  OH1  C63  O62  112.58  3.000
 52G  H28  C63  C57  108.26  3.000
 52G  OH1  C63  C57  110.07  3.000
 52G  O62  C63  C57  110.49  3.000
 52G  C14  OH1  C63  114.70  3.000
 52G  H29  C14  C13  106.95  3.000
 52G  H29  C14  C27  107.83  3.000
 52G  C13  C14  C27  113.76  3.000
 52G  H29  C14  OH1  110.07  3.000
 52G  C13  C14  OH1  110.20  3.000
 52G  C27  C14  OH1  107.98  3.000
 52G  C28  C27  NJ   109.48  3.000
 52G  C28  C27  C14  127.74  3.000
 52G  NJ   C27  C14  122.65  3.000
 52G  C29  NJ   C27  106.11  3.000
 52G  H31  C29  NI   123.00  3.000
 52G  H31  C29  NJ   125.92  3.000
 52G  NI   C29  NJ   111.07  3.000
 52G  H32  NI   C28  127.61  3.000
 52G  H32  NI   C29  124.47  3.000
 52G  C28  NI   C29  107.90  3.000
 52G  H33  C28  NI   122.83  3.000
 52G  H33  C28  C27  131.73  3.000
 52G  NI   C28  C27  105.43  3.000
 52G  H34  C13  C30  104.93  3.000
 52G  H34  C13  NH   109.05  3.000
 52G  C30  C13  NH   113.97  3.000
 52G  H34  C13  C14  107.89  3.000
 52G  C30  C13  C14  108.41  3.000
 52G  NH   C13  C14  112.18  3.000
 52G  H35  NH   C12  118.98  3.000
 52G  H35  NH   C13  118.77  3.000
 52G  C12  NH   C13  122.18  3.000
 52G  NH   C12  O12  122.52  3.000
 52G  NH   C12  C10  113.78  3.000
 52G  O12  C12  C10  123.70  3.000
 52G  C10  NG   C7   118.35  3.000
 52G  H38  CA   H37  107.48  3.000
 52G  H38  CA   H36  107.11  3.000
 52G  H37  CA   H36  107.91  3.000
 52G  H38  CA   C9   110.05  3.000
 52G  H37  CA   C9   112.79  3.000
 52G  H36  CA   C9   111.27  3.000
 52G  H40  NF   H39  116.77  3.000
 52G  H40  NF   C8   121.88  3.000
 52G  H39  NF   C8   118.39  3.000
 52G  C8   NE   C7   117.52  3.000
 52G  H42  ND   H41  117.99  3.000
 52G  H42  ND   C4   120.90  3.000
 52G  H41  ND   C4   120.33  3.000
 52G  H43  NC   C6   107.50  3.000
 52G  H43  NC   C3   108.13  3.000
 52G  C6   NC   C3   115.33  3.000
 52G  H46  NB   H45  106.94  3.000
 52G  H46  NB   C2   111.74  3.000
 52G  H45  NB   C2   109.20  3.000
 52G  H49  NA   H48  149.70  3.000
 52G  H49  NA   C1   117.38  3.000
 52G  H48  NA   C1    81.35  3.000
 52G  NK   C30  O30  124.09  3.000
 52G  NK   C30  C13  116.99  3.000
 52G  O30  C30  C13  118.89  3.000
 52G  H50  NK   C31  117.41  3.000
 52G  H50  NK   C30  118.33  3.000
 52G  C31  NK   C30  124.16  3.000
 52G  H51  C31  C33  108.00  3.000
 52G  H51  C31  CB   108.67  3.000
 52G  C33  C31  CB   112.26  3.000
 52G  H51  C31  NK   107.78  3.000
 52G  C33  C31  NK   108.88  3.000
 52G  CB   C31  NK   111.10  3.000
 52G  H53  CB   H52  106.93  3.000
 52G  H53  CB   C96  108.35  3.000
 52G  H52  CB   C96  109.54  3.000
 52G  H53  CB   C31  109.51  3.000
 52G  H52  CB   C31  108.64  3.000
 52G  C96  CB   C31  113.66  3.000
 52G  H55  C96  H54  106.12  3.000
 52G  H55  C96  O97  111.47  3.000
 52G  H54  C96  O97  106.91  3.000
 52G  H55  C96  CB   110.04  3.000
 52G  H54  C96  CB   108.28  3.000
 52G  O97  C96  CB   113.65  3.000
 52G  H56  O97  C96  107.90  3.000
 52G  H57  C33  C34  108.92  3.000
 52G  H57  C33  OH2  110.41  3.000
 52G  C34  C33  OH2  111.14  3.000
 52G  H57  C33  C31  106.48  3.000
 52G  C34  C33  C31  112.40  3.000
 52G  OH2  C33  C31  107.38  3.000
 52G  H58  OH2  C33  109.10  3.000
 52G  H59  C34  C36  106.12  3.000
 52G  H59  C34  CC   108.65  3.000
 52G  C36  C34  CC   110.47  3.000
 52G  H59  C34  C33  107.29  3.000
 52G  C36  C34  C33  110.77  3.000
 52G  CC   C34  C33  113.20  3.000
 52G  H62  CC   H61  108.11  3.000
 52G  H62  CC   H60  106.69  3.000
 52G  H61  CC   H60  107.86  3.000
 52G  H62  CC   C34  111.11  3.000
 52G  H61  CC   C34  111.91  3.000
 52G  H60  CC   C34  110.94  3.000
 52G  NL   C36  O36  121.56  3.000
 52G  NL   C36  C34  115.76  3.000
 52G  O36  C36  C34  122.64  3.000
 52G  H63  NL   C37  117.54  3.000
 52G  H63  NL   C36  120.14  3.000
 52G  C37  NL   C36  121.97  3.000
 52G  H64  C37  C40  109.22  3.000
 52G  H64  C37  C38  107.46  3.000
 52G  C40  C37  C38  110.72  3.000
 52G  H64  C37  NL   108.28  3.000
 52G  C40  C37  NL   110.35  3.000
 52G  C38  C37  NL   110.72  3.000
 52G  OH3  C38  C98  111.84  3.000
 52G  OH3  C38  CD   106.45  3.000
 52G  C98  C38  CD   108.64  3.000
 52G  OH3  C38  C37  110.47  3.000
 52G  C98  C38  C37  109.17  3.000
 52G  CD   C38  C37  110.21  3.000
 52G  H67  CD   H66  108.13  3.000
 52G  H67  CD   H65  107.54  3.000
 52G  H66  CD   H65  107.99  3.000
 52G  H67  CD   C38  112.58  3.000
 52G  H66  CD   C38  110.58  3.000
 52G  H65  CD   C38  109.86  3.000
 52G  H70  C98  H69  107.78  3.000
 52G  H70  C98  H68  107.83  3.000
 52G  H69  C98  H68  107.77  3.000
 52G  H70  C98  C38  110.91  3.000
 52G  H69  C98  C38  112.83  3.000
 52G  H68  C98  C38  109.54  3.000
 52G  H71  OH3  C38  106.34  3.000
 52G  NM   C40  O40  122.57  3.000
 52G  NM   C40  C37  115.92  3.000
 52G  O40  C40  C37  121.48  3.000
 52G  H72  NM   C41  119.28  3.000
 52G  H72  NM   C40  118.01  3.000
 52G  C41  NM   C40  122.70  3.000
 52G  H74  C41  H73  106.90  3.000
 52G  H74  C41  C42  108.80  3.000
 52G  H73  C41  C42  110.15  3.000
 52G  H74  C41  NM   111.73  3.000
 52G  H73  C41  NM   108.04  3.000
 52G  C42  C41  NM   111.12  3.000
 52G  H76  C42  H75  107.70  3.000
 52G  H76  C42  C43  107.61  3.000
 52G  H75  C42  C43  110.47  3.000
 52G  H76  C42  C41  110.81  3.000
 52G  H75  C42  C41  108.38  3.000
 52G  C43  C42  C41  111.79  3.000
 52G  S43  C43  NN   117.76  3.000
 52G  S43  C43  C42  119.26  3.000
 52G  NN   C43  C42  122.83  3.000
 52G  C45  NN   C43  112.81  3.000
 52G  C44  S43  C43   90.09  3.000
 52G  H81  C44  H80  108.94  3.000
 52G  H81  C44  C45  110.91  3.000
 52G  H80  C44  C45  112.66  3.000
 52G  H81  C44  S43  109.24  3.000
 52G  H80  C44  S43  110.15  3.000
 52G  C45  C44  S43  104.86  3.000
 52G  H82  C45  C46  108.09  3.000
 52G  H82  C45  C44  109.27  3.000
 52G  C46  C45  C44  113.60  3.000
 52G  H82  C45  NN   109.61  3.000
 52G  C46  C45  NN   105.43  3.000
 52G  C44  C45  NN   110.72  3.000
 52G  S46  C46  NO   114.23  3.000
 52G  S46  C46  C45  118.70  3.000
 52G  NO   C46  C45  127.07  3.000
 52G  C48  NO   C46  111.23  3.000
 52G  C47  S46  C46   89.42  3.000
 52G  H86  C47  C48  128.23  3.000
 52G  H86  C47  S46  121.89  3.000
 52G  C48  C47  S46  109.83  3.000
 52G  C49  C48  C47  123.36  3.000
 52G  C49  C48  NO   121.22  3.000
 52G  C47  C48  NO   115.27  3.000
 52G  NP   C49  O49  123.25  3.000
 52G  NP   C49  C48  115.76  3.000
 52G  O49  C49  C48  120.97  3.000
 52G  H88  NP   C50  119.01  3.000
 52G  H88  NP   C49  118.14  3.000
 52G  C50  NP   C49  121.62  3.000
 52G  H90  C50  H89  106.32  3.000
 52G  H90  C50  C51  109.54  3.000
 52G  H89  C50  C51  109.58  3.000
 52G  H90  C50  NP   107.26  3.000
 52G  H89  C50  NP   108.51  3.000
 52G  C51  C50  NP   115.24  3.000
 52G  H92  C51  H91  107.67  3.000
 52G  H92  C51  C52  110.40  3.000
 52G  H91  C51  C52  110.01  3.000
 52G  H92  C51  C50  110.77  3.000
 52G  H91  C51  C50  110.72  3.000
 52G  C52  C51  C50  107.30  3.000
 52G  N53  C52  N99  126.24  3.000
 52G  N53  C52  C51  112.47  3.000
 52G  N99  C52  C51  121.17  3.000
 52G  H93  N99  C52  111.46  3.000
 52G  H95  N53  H94   75.70  3.000
 52G  H95  N53  C52  115.36  3.000
 52G  H94  N53  C52  115.52  3.000
 52G  ND   C4   C5   117.48  3.000
 52G  ND   C4   O4   122.73  3.000
 52G  C5   C4   O4   119.78  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
 52G  CONST_01  C9   C10  NG   C7      0.00   0.0  0
 52G  CONST_02  C9   C8   NE   C7      0.00   0.0  0
 52G  CONST_03  NG   C10  C9   C8      0.00   0.0  0
 52G  CONST_04  NG   C7   NE   C8      0.00   0.0  0
 52G  CONST_05  NE   C8   C9   C10     0.00   0.0  0
 52G  CONST_06  NE   C7   NG   C10     0.00   0.0  0
 52G  CONST_07  NI   C29  NJ   C27     0.00   0.0  0
 52G  CONST_08  C29  NI   C28  C27     0.00   0.0  0
 52G  CONST_09  NI   C28  C27  NJ      0.00   0.0  0
 52G  CONST_10  C28  NI   C29  NJ      0.00   0.0  0
 52G  CONST_11  C28  C27  NJ   C29     0.00   0.0  0
 52G  CONST_12  C47  C48  NO   C46     0.00   0.0  0
 52G  CONST_13  C48  C47  S46  C46     0.00   0.0  0
 52G  CONST_14  C47  S46  C46  NO      0.00   0.0  0
 52G  CONST_15  S46  C47  C48  NO      0.00   0.0  0
 52G  CONST_16  C48  NO   C46  S46     0.00   0.0  0
 52G  CONST_17  C48  NO   C46  C45   180.00   0.0  0
 52G  CONST_18  C47  S46  C46  C45   180.00   0.0  0
 52G  CONST_19  C10  NG   C7   C6    180.00   0.0  0
 52G  CONST_20  C8   NE   C7   C6    180.00   0.0  0
 52G  CONST_21  C12  C10  NG   C7    180.00   0.0  0
 52G  CONST_22  NF   C8   NE   C7    180.00   0.0  0
 52G  CONST_23  C12  C10  C9   C8    180.00   0.0  0
 52G  CONST_24  NF   C8   C9   C10   180.00   0.0  0
 52G  CONST_25  C29  NJ   C27  C14   180.00   0.0  0
 52G  CONST_26  NI   C28  C27  C14   180.00   0.0  0
 52G  CONST_27  CA   C9   C10  NG    180.00   0.0  0
 52G  CONST_28  NE   C8   C9   CA    180.00   0.0  0
 52G  CONST_29  C49  C48  NO   C46   180.00   0.0  0
 52G  CONST_30  C49  C48  C47  S46   180.00   0.0  0
 52G  CONST_31  H31  C29  NJ   C27   180.00   0.0  0
 52G  CONST_32  H32  NI   C28  C27   180.00   0.0  0
 52G  CONST_33  H33  C28  C27  NJ    180.00   0.0  0
 52G  CONST_34  H32  NI   C29  NJ    180.00   0.0  0
 52G  CONST_35  H33  C28  NI   C29   180.00   0.0  0
 52G  CONST_36  H31  C29  NI   C28   180.00   0.0  0
 52G  CONST_37  H86  C47  S46  C46   180.00   0.0  0
 52G  CONST_38  H86  C47  C48  NO    180.00   0.0  0
 52G  CONST_39  H39  NF   C8   C9    180.00   0.0  0
 52G  CONST_40  H40  NF   C8   C9      0.00   0.0  0
 52G  CONST_41  H39  NF   C8   NE      0.00   0.0  0
 52G  CONST_42  H40  NF   C8   NE    180.00   0.0  0
 52G  CONST_43  C13  NH   C12  C10   180.00   0.0  0
 52G  CONST_44  C50  NP   C49  C48   180.00   0.0  0
 52G  CONST_45  H35  NH   C12  C10     0.00   0.0  0
 52G  CONST_46  H88  NP   C49  C48     0.00   0.0  0
 52G  CONST_47  C13  NH   C12  O12     0.00   0.0  0
 52G  CONST_48  C31  NK   C30  C13   180.00   0.0  0
 52G  CONST_49  C31  NK   C30  O30     0.00   0.0  0
 52G  CONST_50  C37  NL   C36  C34   180.00   0.0  0
 52G  CONST_51  C37  NL   C36  O36     0.00   0.0  0
 52G  CONST_52  C41  NM   C40  C37   180.00   0.0  0
 52G  CONST_53  C41  NM   C40  O40     0.00   0.0  0
 52G  CONST_54  C50  NP   C49  O49     0.00   0.0  0
 52G  CONST_56  H49  NA   C1   O1    180.00   0.0  0
 52G  CONST_58  H49  NA   C1   C2      0.00   0.0  0
 52G  CONST_59  H41  ND   C4   O4      0.00   0.0  0
 52G  CONST_60  H42  ND   C4   O4    180.00   0.0  0
 52G  CONST_61  H41  ND   C4   C5    180.00   0.0  0
 52G  CONST_62  H42  ND   C4   C5      0.00   0.0  0
 52G  CONST_63  H35  NH   C12  O12   180.00   0.0  0
 52G  CONST_64  H50  NK   C30  C13     0.00   0.0  0
 52G  CONST_65  H50  NK   C30  O30   180.00   0.0  0
 52G  CONST_66  H63  NL   C36  C34     0.00   0.0  0
 52G  CONST_67  H63  NL   C36  O36   180.00   0.0  0
 52G  CONST_68  H72  NM   C40  C37     0.00   0.0  0
 52G  CONST_69  H72  NM   C40  O40   180.00   0.0  0
 52G  CONST_70  H88  NP   C49  O49   180.00   0.0  0
 52G  CONST_71  H93  N99  C52  C51   180.00   0.0  0
 52G  CONST_73  H95  N53  C52  C51     0.00   0.0  0
 52G  CONST_76  H93  N99  C52  N53     0.00   0.0  0
 52G  Var_01    C45  C44  S43  C43    13.91  30.0  1
 52G  Var_02    C44  S43  C43  NN     -5.11  30.0  1
 52G  Var_03    C45  NN   C43  S43    -6.82  30.0  1
 52G  Var_04    C45  NN   C43  C42   168.72  30.0  1
 52G  Var_05    C44  S43  C43  C42   179.18  30.0  1
 52G  Var_06    H80  C44  S43  C43   135.37  30.0  1
 52G  Var_07    H81  C44  S43  C43  -105.01  30.0  1
 52G  Var_08    O12  C12  C10  C9      1.74  30.0  2
 52G  Var_09    NH   C12  C10  C9   -177.59  30.0  2
 52G  Var_10    NG   C10  C12  O12  -179.26  30.0  2
 52G  Var_11    NG   C10  C12  NH      1.41  30.0  2
 52G  Var_12    NN   C43  C42  C41  -123.61  30.0  3
 52G  Var_13    S43  C43  C42  C41    51.87  30.0  3
 52G  Var_14    O49  C49  C48  NO   -174.36  30.0  2
 52G  Var_15    NP   C49  C48  NO      3.95  30.0  2
 52G  Var_16    O49  C49  C48  C47     1.01  30.0  2
 52G  Var_17    NP   C49  C48  C47   179.32  30.0  2
 52G  Var_18    H36  CA   C9   C8     74.94  30.0  2
 52G  Var_19    H37  CA   C9   C8   -163.64  30.0  2
 52G  Var_20    H38  CA   C9   C8    -43.63  30.0  2
 52G  Var_21    H36  CA   C9   C10  -105.69  30.0  2
 52G  Var_22    H37  CA   C9   C10    15.74  30.0  2
 52G  Var_23    H38  CA   C9   C10   135.75  30.0  2
 52G  Var_24    H75  C42  C43  NN    115.61  30.0  2
 52G  Var_25    H76  C42  C43  NN     -1.71  30.0  2
 52G  Var_26    H75  C42  C43  S43   -68.92  30.0  2
 52G  Var_27    H76  C42  C43  S43   173.76  30.0  2
 52G  Var_28    C68  O68  C70  NQ   -176.84  30.0  3
 52G  Var_29    C68  O68  C70  O70     3.31  30.0  3
 52G  Var_30    C43  C42  C41  NM     43.26  30.0  3
 52G  Var_31    H73  C41  C42  C43   -76.44  30.0  1
 52G  Var_32    H74  C41  C42  C43   166.69  30.0  1
 52G  Var_33    C6   NC   C3   C2   -157.53  30.0  3
 52G  Var_34    C6   C5   C4   O4   -174.14  30.0  3
 52G  Var_35    ND   C4   C5   C6      4.86  30.0  1
 52G  Var_36    O97  C96  CB   C31    58.58  30.0  3
 52G  Var_37    C42  C41  NM   C40  -149.96  30.0  3
 52G  Var_38    C51  C50  NP   C49   -74.79  30.0  3
 52G  Var_39    C52  C51  C50  NP    148.94  30.0  3
 52G  Var_40    N99  C52  C51  C50    92.79  30.0  3
 52G  Var_41    N53  C52  C51  C50   -83.53  30.0  3
 52G  Var_42    H43  NC   C3   C2    -37.19  30.0  3
 52G  Var_43    H4   C5   C4   O4    -51.92  30.0  3
 52G  Var_44    H5   C5   C4   O4     59.60  30.0  3
 52G  Var_45    H2   C3   NC   C6     81.12  30.0  2
 52G  Var_46    H3   C3   NC   C6    -37.24  30.0  2
 52G  Var_47    H7   NQ   C70  O70    -5.45  30.0  2
 52G  Var_48    H8   NQ   C70  O70  -173.24  30.0  2
 52G  Var_49    H7   NQ   C70  O68   174.71  30.0  2
 52G  Var_50    H8   NQ   C70  O68     6.92  30.0  2
 52G  Var_51    H4   C5   C4   ND    127.08  30.0  3
 52G  Var_52    H5   C5   C4   ND   -121.41  30.0  3
 52G  Var_53    H54  C96  CB   C31   177.20  30.0  3
 52G  Var_54    H55  C96  CB   C31   -67.23  30.0  3
 52G  Var_55    H52  CB   C96  O97   -63.15  30.0  1
 52G  Var_56    H53  CB   C96  O97  -179.46  30.0  1
 52G  Var_57    H65  CD   C38  C37  -175.99  30.0  3
 52G  Var_58    H66  CD   C38  C37   -56.88  30.0  3
 52G  Var_59    H67  CD   C38  C37    64.19  30.0  3
 52G  Var_60    H68  C98  C38  C37   178.27  30.0  3
 52G  Var_61    H69  C98  C38  C37   -61.67  30.0  3
 52G  Var_62    H70  C98  C38  C37    59.36  30.0  3
 52G  Var_63    H68  C98  C38  CD     58.05  30.0  3
 52G  Var_64    H69  C98  C38  CD    178.11  30.0  3
 52G  Var_65    H70  C98  C38  CD    -60.87  30.0  3
 52G  Var_66    H65  CD   C38  C98   -56.41  30.0  3
 52G  Var_67    H66  CD   C38  C98    62.70  30.0  3
 52G  Var_68    H67  CD   C38  C98  -176.23  30.0  3
 52G  Var_69    H65  CD   C38  OH3    64.18  30.0  3
 52G  Var_70    H66  CD   C38  OH3  -176.71  30.0  3
 52G  Var_71    H67  CD   C38  OH3   -55.64  30.0  3
 52G  Var_72    H68  C98  C38  OH3   -59.16  30.0  3
 52G  Var_73    H69  C98  C38  OH3    60.90  30.0  3
 52G  Var_74    H70  C98  C38  OH3  -178.07  30.0  3
 52G  Var_75    H73  C41  NM   C40   -29.01  30.0  3
 52G  Var_76    H74  C41  NM   C40    88.31  30.0  3
 52G  Var_77    H75  C42  C41  NM    165.25  30.0  3
 52G  Var_78    H76  C42  C41  NM    -76.77  30.0  3
 52G  Var_79    H72  NM   C41  C42    30.39  30.0  2
 52G  Var_80    H89  C50  NP   C49    48.48  30.0  3
 52G  Var_81    H90  C50  NP   C49   162.95  30.0  3
 52G  Var_82    H91  C51  C50  NP    -91.00  30.0  3
 52G  Var_83    H92  C51  C50  NP     28.37  30.0  3
 52G  Var_84    H88  NP   C50  C51   118.14  30.0  2
 52G  Var_85    H89  C50  C51  C52    26.24  30.0  2
 52G  Var_86    H90  C50  C51  C52   -90.04  30.0  2
 52G  Var_87    H91  C51  C52  N99   -27.72  30.0  2
 52G  Var_88    H92  C51  C52  N99  -146.41  30.0  2
 52G  Var_89    H91  C51  C52  N53   155.95  30.0  2
 52G  Var_90    H92  C51  C52  N53    37.27  30.0  2

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
 52G  chir_01  C2   C1   C3   NB   positiv
 52G  chir_02  C6   NC   C5   C7   negativ
 52G  chir_03  C68  O68  C69  C67  positiv
 52G  chir_04  C69  O69  C68  C64  negativ
 52G  chir_05  C67  O67  C65  C68  positiv
 52G  chir_06  C65  O64  C67  C66  negativ
 52G  chir_07  C64  O56  O64  C69  negativ
 52G  chir_08  C57  O56  C63  C58  positiv
 52G  chir_09  C58  O58  C57  C59  positiv
 52G  chir_10  C59  O59  C60  C58  positiv
 52G  chir_11  C60  O62  C59  C61  positiv
 52G  chir_12  C63  O62  OH1  C57  negativ
 52G  chir_13  C14  OH1  C27  C13  negativ
 52G  chir_14  C13  NH   C14  C30  negativ
 52G  chir_15  C31  NK   CB   C33  positiv
 52G  chir_16  C33  OH2  C31  C34  positiv
 52G  chir_17  C34  C33  CC   C36  positiv
 52G  chir_18  C37  NL   C38  C40  negativ
 52G  chir_19  C45  NN   C44  C46  positiv

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
 52G  plan-1   C14  0.020
 52G  plan-1   C27  0.020
 52G  plan-1   NJ   0.020
 52G  plan-1   C29  0.020
 52G  plan-1   NI   0.020
 52G  plan-1   C28  0.020
 52G  plan-1   H31  0.020
 52G  plan-1   H32  0.020
 52G  plan-1   H33  0.020
 52G  plan-2   O4   0.020
 52G  plan-2   C5   0.020
 52G  plan-2   ND   0.020
 52G  plan-2   H41  0.020
 52G  plan-2   H42  0.020
 52G  plan-2   C4   0.020
 52G  plan-3   C8   0.020
 52G  plan-3   NF   0.020
 52G  plan-3   H39  0.020
 52G  plan-3   H40  0.020
 52G  plan-4   O1   0.020
 52G  plan-4   C1   0.020
 52G  plan-4   C2   0.020
 52G  plan-4   NA   0.020
 52G  plan-4   H48  0.020
 52G  plan-4   H49  0.020
 52G  plan-5   C51  0.020
 52G  plan-5   C52  0.020
 52G  plan-5   N99  0.020
 52G  plan-5   N53  0.020
 52G  plan-5   H93  0.020
 52G  plan-5   H94  0.020
 52G  plan-5   H95  0.020
 52G  plan-6   NQ   0.020
 52G  plan-6   C70  0.020
 52G  plan-6   O70  0.020
 52G  plan-6   O68  0.020
 52G  plan-7   C45  0.020
 52G  plan-7   C46  0.020
 52G  plan-7   NO   0.020
 52G  plan-7   S46  0.020
 52G  plan-7   C47  0.020
 52G  plan-7   C48  0.020
 52G  plan-7   C49  0.020
 52G  plan-7   H86  0.020
 52G  plan-8   C6   0.020
 52G  plan-8   C7   0.020
 52G  plan-8   C8   0.020
 52G  plan-8   C9   0.020
 52G  plan-8   C10  0.020
 52G  plan-8   C12  0.020
 52G  plan-8   NG   0.020
 52G  plan-8   CA   0.020
 52G  plan-8   NF   0.020
 52G  plan-8   NE   0.020
 52G  plan-9   C10  0.020
 52G  plan-9   O12  0.020
 52G  plan-9   C13  0.020
 52G  plan-9   NH   0.020
 52G  plan-9   C12  0.020
 52G  plan-9   H35  0.020
 52G  plan-10  C13  0.020
 52G  plan-10  C30  0.020
 52G  plan-10  O30  0.020
 52G  plan-10  NK   0.020
 52G  plan-10  C31  0.020
 52G  plan-10  H50  0.020
 52G  plan-11  C34  0.020
 52G  plan-11  C36  0.020
 52G  plan-11  O36  0.020
 52G  plan-11  NL   0.020
 52G  plan-11  C37  0.020
 52G  plan-11  H63  0.020
 52G  plan-12  C37  0.020
 52G  plan-12  C40  0.020
 52G  plan-12  O40  0.020
 52G  plan-12  NM   0.020
 52G  plan-12  C41  0.020
 52G  plan-12  H72  0.020
 52G  plan-13  C48  0.020
 52G  plan-13  C49  0.020
 52G  plan-13  O49  0.020
 52G  plan-13  NP   0.020
 52G  plan-13  C50  0.020
 52G  plan-13  H88  0.020

