# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version 1.18.1-3865-
#   - file written: Fri Jun 19 10:18:29 2020
#   Inital geometry file: a 360 line input string
#   Ligand name: (2S,3S,4S,5R,6R)-2-[(2R,3R,4S,5R,6S)-6-[4-[[2-azanyl-3-[[1-[(2R,3S,4R,5S,6R)-6-(hydroxymethyl)-5-[(2S,3R,4S,5R,6R)-6-(hydroxymethyl)-3,4,5-tris(oxidanyl)oxan-2-yl]oxy-3,4-bis(oxidanyl)oxan-2-yl]-1,2,3-triazol-4-yl]methoxy]-2-[[1-[(2R,3R,4R,5S,6R)-6-(hydroxymethyl)-5-[(2S,3S,4S,5R,6R)-6-(hydroxymethyl)-3,4,5-tris(oxidanyl)oxan-2-yl]oxy-3,4-bis(oxidanyl)oxan-2-yl]-1,2,3-triazol-4-yl]methoxymethyl]propoxy]methyl]-1,2,3-triazol-1-yl]-2-(hydroxymethyl)-4,5-bis(oxidanyl)oxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: "N[C@@](COCc1cn(nn1)C2OC(CO)C(OC3OC(CO)C(O)C(O)C3O)C(O)C2O)(COCc4cn(nn4)[C@@H]5O[C@H](CO)[C@@H](O[C@@H]6O[C@H](CO)[C@H](O)[C@H](O)[C@H]6O)[C@H](O)[C@@H]5O)COCc7cn(nn7)[C@H]8O[C@H](CO)[C@@H](O[C@@H]9O[C@H](CO)[C@H](O)[C@H](O)[C@@H]9O)[C@H](O)[C@H]8O"
#
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
 4S0  4S0  (2S,3S,4S,5R,6R)-2-[(2R,3R,4S,5R,6S)-6-[4-[[2-azanyl-3-[[1-[(2R,3S,4R,5S,6R)-6-(hydroxymethyl)-5-[(2S,3R,4S,5R,6R)-6-(hydroxymethyl)-3,4,5-tris(oxidanyl)oxan-2-yl]oxy-3,4-bis(oxidanyl)oxan-2-yl]-1,2,3-triazol-4-yl]methoxy]-2-[[1-[(2R,3R,4R,5S,6R)-6-(hydroxymethyl)-5-[(2S,3S,4S,5R,6R)-6-(hydroxymethyl)-3,4,5-tris(oxidanyl)oxan-2-yl]oxy-3,4-bis(oxidanyl)oxan-2-yl]-1,2,3-triazol-4-yl]methoxymethyl]propoxy]methyl]-1,2,3-triazol-1-yl]-2-(hydroxymethyl)-4,5-bis(oxidanyl)oxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol  ligand  172  92  .  2021-08-04  2021-08-04  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_4S0
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
 4S0  OBC   O  O2    0  -0.483  -0.3197    4.9532  -4.8005
 4S0  CBD   C  CH2   0  -0.105   0.2853    3.7148  -5.0483
 4S0  CN1   C  CH2   0  -0.190   0.0559    5.9595  -5.7020
 4S0  CL1   C  CR5   0   0.105  -0.3376    7.2617  -5.1000
 4S0  CM1   C  CR15  0  -0.078  -0.3793    7.5944  -3.7717
 4S0  NK1   N  N     0  -0.317  -0.7101    8.3417  -5.8135
 4S0  NJ1   N  N     0  -0.103  -0.9758    9.3121  -5.0050
 4S0  NI1   N  NR5   0  -0.293  -0.7994    8.8733  -3.7724
 4S0  CB1   C  CH1   0   0.154  -0.9229    9.7508  -2.5941
 4S0  CA1   C  CH1   0   0.011  -2.1343   10.7044  -2.5878
 4S0  OH1   O  OH1   0  -0.653  -2.2948   11.4710  -3.7455
 4S0  CZ1   C  CH1   0  -0.009  -3.4425    9.9650  -2.3393
 4S0  OG1   O  OH1   0  -0.664  -3.7819    9.1048  -3.3959
 4S0  OC1   O  O2    0  -0.490  -0.9157    8.9682  -1.4515
 4S0  CD1   C  CH1   0  -0.018  -2.0976    8.2063  -1.1910
 4S0  CE1   C  CH2   0  -0.156  -1.8319    7.3720   0.0411
 4S0  OF1   O  OH1   0  -0.665  -0.8645    6.4008  -0.2976
 4S0  CY1   C  CH1   0  -0.019  -3.3105    9.1096  -1.0774
 4S0  OS1   O  O2    0  -0.511  -3.1828    9.9754   0.0348
 4S0  CR1   C  CH1   0   0.294  -4.2595   10.0038   0.8992
 4S0  OM1   O  O2    0  -0.480  -4.1919    8.8655   1.7071
 4S0  CN2   C  CH1   0  -0.020  -5.2952    8.7463   2.5772
 4S0  CT1   C  CH2   0  -0.151  -5.1990    7.4103   3.2819
 4S0  OU1   O  OH1   0  -0.667  -5.3295    6.3867   2.3240
 4S0  CO1   C  CH1   0   0.018  -5.3567    9.9209   3.5494
 4S0  OV1   O  OH1   0  -0.670  -4.3011    9.8277   4.4687
 4S0  CP1   C  CH1   0   0.006  -5.3356   11.2237   2.7476
 4S0  OW1   O  OH1   0  -0.670  -5.3060   12.2815   3.6716
 4S0  CQ1   C  CH1   0  -0.052  -4.1899   11.2791   1.7369
 4S0  OX1   O  OH1   0  -0.659  -2.9652   11.4178   2.4007
 4S0  CBE   C  CT    0  -0.076   0.0181    2.7646  -3.8829
 4S0  CBH   C  CH2   0  -0.134   0.4141    3.4039  -2.5494
 4S0  OBJ   O  O2    0  -0.485   1.7522    3.8425  -2.6228
 4S0  CDN   C  CH2   0  -0.224   2.2965    4.2282  -1.3925
 4S0  CDL   C  CR5   0   0.097   2.8081    3.0453  -0.6341
 4S0  CDM   C  CR15  0  -0.045   3.1438    1.8065  -1.1143
 4S0  NDK   N  N     0  -0.290   3.0791    3.0645   0.6880
 4S0  NDJ   N  N     0  -0.125   3.5590    1.9241   1.0393
 4S0  NDI   N  NR5   0  -0.306   3.6043    1.1511  -0.0346
 4S0  CDB   C  CH1   0   0.215   4.1143   -0.1982   0.0459
 4S0  CDA   C  CH1   0  -0.034   5.4959   -0.2543   0.7023
 4S0  ODH   O  OH1   0  -0.673   5.4778    0.1226   2.0490
 4S0  CCZ   C  CH1   0   0.018   5.9498   -1.7085   0.6096
 4S0  ODG   O  OH1   0  -0.653   7.2084   -1.9138   1.1836
 4S0  ODC   O  O2    0  -0.479   3.1906   -0.9432   0.7684
 4S0  CDD   C  CH1   0   0.017   3.4956   -2.3242   0.8772
 4S0  CDE   C  CH2   0  -0.198   2.5069   -2.8807   1.8904
 4S0  ODF   O  OH1   0  -0.690   1.1936   -2.9528   1.3994
 4S0  CCY   C  CH1   0  -0.000   4.9486   -2.6181   1.3115
 4S0  OCS   O  O2    0  -0.511   5.2394   -3.9509   0.9190
 4S0  CCR   C  CH1   0   0.294   5.3018   -4.9336   1.8835
 4S0  OCM   O  O2    0  -0.477   6.5708   -4.9328   2.4684
 4S0  CCN   C  CH1   0  -0.023   6.6846   -5.8936   3.5007
 4S0  CCT   C  CH2   0  -0.154   8.0305   -5.7220   4.1718
 4S0  OCU   O  OH1   0  -0.668   8.0492   -4.4807   4.8344
 4S0  CCO   C  CH1   0  -0.001   6.4832   -7.3064   2.9621
 4S0  OCV   O  OH1   0  -0.670   7.5486   -7.6254   2.1025
 4S0  CCP   C  CH1   0  -0.005   5.1384   -7.3823   2.2395
 4S0  OCW   O  OH1   0  -0.670   5.0279   -8.6635   1.6746
 4S0  CCQ   C  CH1   0  -0.011   5.0524   -6.2771   1.1970
 4S0  OCX   O  OH1   0  -0.687   3.7730   -6.3360   0.5945
 4S0  NBF   N  NH2   0  -0.794  -1.4107    2.4903  -3.8108
 4S0  CBG   C  CH2   0  -0.123   0.8487    1.5021  -4.1503
 4S0  OBI   O  O2    0  -0.485   0.5453    0.5497  -3.1621
 4S0  CCL   C  CH2   0  -0.224   1.1027   -0.7269  -3.3814
 4S0  CCJ   C  CR5   0   0.135   0.1450   -1.7568  -2.9015
 4S0  CCK   C  CR15  0  -0.070   0.0017   -2.3248  -1.6633
 4S0  NCI   N  N     0  -0.292  -0.8192   -2.2643  -3.7050
 4S0  NCH   N  N     0  -0.107  -1.5255   -3.1026  -3.0422
 4S0  NCG   N  NR5   0  -0.322  -1.0498   -3.1519  -1.8050
 4S0  CBZ   C  CH1   0   0.247  -1.6253   -4.0294  -0.8098
 4S0  CBY   C  CH1   0  -0.041  -2.8666   -4.7517  -1.3341
 4S0  OCF   O  OH1   0  -0.668  -3.9137   -3.8665  -1.6210
 4S0  CBX   C  CH1   0   0.011  -3.3555   -5.7179  -0.2548
 4S0  OCE   O  OH1   0  -0.650  -4.4237   -6.4881  -0.7255
 4S0  OCA   O  O2    0  -0.487  -0.6361   -4.9577  -0.4813
 4S0  CCB   C  CH1   0  -0.027  -1.0104   -5.8153   0.5832
 4S0  CCC   C  CH2   0  -0.159   0.2162   -6.6344   0.9266
 4S0  OCD   O  OH1   0  -0.705   1.1887   -5.7714   1.4720
 4S0  CBW   C  CH1   0   0.031  -2.2278   -6.6519   0.1724
 4S0  OBQ   O  O2    0  -0.516  -2.6582   -7.4084   1.2852
 4S0  CBP   C  CH1   0   0.291  -2.5064   -8.7811   1.2136
 4S0  OBK   O  O2    0  -0.472  -3.5052   -9.2994   0.3887
 4S0  CBL   C  CH1   0  -0.023  -3.3876  -10.6955   0.2149
 4S0  CBR   C  CH2   0  -0.151  -4.4012  -11.1428  -0.8160
 4S0  OBS   O  OH1   0  -0.669  -4.0236  -10.6343  -2.0729
 4S0  CBM   C  CH1   0   0.017  -3.5488  -11.4314   1.5414
 4S0  OBT   O  OH1   0  -0.671  -4.8788  -11.3276   1.9770
 4S0  CBN   C  CH1   0   0.005  -2.5450  -10.8627   2.5428
 4S0  OBU   O  OH1   0  -0.669  -2.7729  -11.4994   3.7744
 4S0  CBO   C  CH1   0  -0.057  -2.6062   -9.3389   2.6355
 4S0  OBV   O  OH1   0  -0.661  -3.7838   -8.9434   3.2814
 4S0  HBD1  H  HCH2  0   0.213  -0.1070    3.2650  -5.9733
 4S0  HBD2  H  HCH2  0   0.214   1.3669    3.8333  -5.1931
 4S0  HBH1  H  HCH2  0   0.231  -0.2526    4.2447  -2.3286
 4S0  HBH2  H  HCH2  0   0.219   0.2836    2.6679  -1.7446
 4S0  HBF1  H  HNH2  0   0.345  -1.7288    2.1159  -4.6979
 4S0  HBF2  H  HNH2  0   0.346  -1.5831    1.7584  -3.1315
 4S0  HBG1  H  HCH2  0   0.217   0.5907    1.1116  -5.1463
 4S0  HBG2  H  HCH2  0   0.205   1.9213    1.7364  -4.1681
 4S0  HDN1  H  HCH2  0   0.262   3.1243    4.9096  -1.6070
 4S0  HDN2  H  HCH2  0   0.229   1.5813    4.7900  -0.7785
 4S0  HDM   H  HCR5  0   0.310   3.1134    1.3693  -2.0964
 4S0  HDB   H  HCH1  0   0.253   4.2080   -0.5463  -0.9922
 4S0  HDA   H  HCH1  0   0.248   6.1753    0.3718   0.1035
 4S0  HDH   H  HOH1  0   0.454   4.9859    0.9523   2.1289
 4S0  HCZ   H  HCH1  0   0.228   5.9520   -1.9746  -0.4589
 4S0  HDG   H  HOH1  0   0.455   7.8738   -1.5451   0.5941
 4S0  HCY   H  HCH1  0   0.255   5.0517   -2.4967   2.3970
 4S0  HDD   H  HCH1  0   0.229   3.3479   -2.8071  -0.1011
 4S0  HDE1  H  HCH2  0   0.210   2.8438   -3.8623   2.2267
 4S0  HDE2  H  HCH2  0   0.228   2.5343   -2.2307   2.7720
 4S0  HDF   H  HOH1  0   0.467   1.0209   -3.8904   1.2192
 4S0  HCR   H  HCH1  0   0.186   4.5391   -4.7781   2.6685
 4S0  HCQ   H  HCH1  0   0.248   5.8308   -6.4286   0.4397
 4S0  HCN   H  HCH1  0   0.231   5.9001   -5.7292   4.2576
 4S0  HCT1  H  HCH2  0   0.203   8.1650   -6.5567   4.8724
 4S0  HCT2  H  HCH2  0   0.207   8.8285   -5.7962   3.4245
 4S0  HCO   H  HCH1  0   0.238   6.4488   -7.9897   3.8236
 4S0  HCU   H  HOH1  0   0.456   8.9090   -4.3827   5.2528
 4S0  HCV   H  HOH1  0   0.453   7.3518   -8.4729   1.6889
 4S0  HCP   H  HCH1  0   0.221   4.3486   -7.2115   2.9883
 4S0  HCW   H  HOH1  0   0.456   4.2438   -8.6932   1.1161
 4S0  HCX   H  HOH1  0   0.475   3.8050   -5.8700  -0.2483
 4S0  HCL1  H  HCH2  0   0.237   1.2949   -0.8959  -4.4467
 4S0  HCL2  H  HCH2  0   0.217   2.0639   -0.8288  -2.8632
 4S0  HCK   H  HCR5  0   0.321   0.5400   -2.2122  -0.7350
 4S0  HBZ   H  HCH1  0   0.258  -1.8927   -3.4169   0.0625
 4S0  HBY   H  HCH1  0   0.244  -2.5779   -5.3399  -2.2150
 4S0  HCF   H  HOH1  0   0.460  -3.7342   -3.4725  -2.4827
 4S0  HBX   H  HCH1  0   0.219  -3.6526   -5.1237   0.6258
 4S0  HCE   H  HOH1  0   0.451  -5.1432   -5.8874  -0.9474
 4S0  HBW   H  HCH1  0   0.251  -1.9638   -7.3026  -0.6717
 4S0  HCB   H  HCH1  0   0.240  -1.2915   -5.2178   1.4657
 4S0  HCC1  H  HCH2  0   0.215  -0.0512   -7.4112   1.6501
 4S0  HCC2  H  HCH2  0   0.225   0.5779   -7.1377   0.0229
 4S0  HCD   H  HOH1  0   0.467   2.0813   -6.0752   1.2369
 4S0  HBP   H  HCH1  0   0.184  -1.5147   -9.0536   0.8037
 4S0  HBO   H  HCH1  0   0.234  -1.7160   -8.9942   3.1872
 4S0  HBL   H  HCH1  0   0.221  -2.3818  -10.9444  -0.1647
 4S0  HBR1  H  HCH2  0   0.200  -4.4215  -12.2408  -0.8142
 4S0  HBR2  H  HCH2  0   0.206  -5.3999  -10.8015  -0.5219
 4S0  HBM   H  HCH1  0   0.222  -3.2754  -12.4840   1.3645
 4S0  HBS   H  HOH1  0   0.455  -4.7077  -10.8690  -2.7058
 4S0  HBT   H  HOH1  0   0.449  -4.8935  -11.4569   2.9311
 4S0  HBN   H  HCH1  0   0.225  -1.5445  -11.1040   2.1531
 4S0  HBU   H  HOH1  0   0.459  -2.2340  -11.0818   4.4541
 4S0  HZN1  H  HCH2  0   0.223   1.1412    5.9386  -5.8761
 4S0  HZN2  H  HCH2  0   0.226  -0.4196    5.8353  -6.6842
 4S0  HZM   H  HCR5  0   0.314  -0.1526    7.0341  -2.8815
 4S0  HZB   H  HCH1  0   0.302  -0.0091   10.3509  -2.5613
 4S0  HZA   H  HCH1  0   0.248  -1.9511   11.3483  -1.7167
 4S0  HZH   H  HOH1  0   0.461  -1.4626   11.8980  -3.9735
 4S0  HYZ   H  HCH1  0   0.243  -4.2300   10.7149  -2.1689
 4S0  HZG   H  HOH1  0   0.455  -3.6964    9.5879  -4.2250
 4S0  HYY   H  HCH1  0   0.273  -4.1993    8.4745  -0.9837
 4S0  HZZ   H  HCH1  0   0.247  -2.2963    7.5134  -2.0182
 4S0  HZE1  H  HCH2  0   0.208  -1.4953    8.0112   0.8647
 4S0  HZE2  H  HCH2  0   0.214  -2.7770    6.9132   0.3543
 4S0  HZF   H  HOH1  0   0.459  -0.6975    5.8614   0.4803
 4S0  HYR   H  HCH1  0   0.193  -5.2144   10.0080   0.3396
 4S0  HYQ   H  HCH1  0   0.231  -4.3712   12.1283   1.0579
 4S0  HYN   H  HCH1  0   0.222  -6.2343    8.7648   1.9981
 4S0  HYT1  H  HCH2  0   0.206  -4.2453    7.3446   3.8173
 4S0  HYT2  H  HCH2  0   0.200  -5.9969    7.3662   4.0352
 4S0  HYO   H  HCH1  0   0.221  -6.3300    9.8681   4.0634
 4S0  HYU   H  HOH1  0   0.455  -5.2191    5.5449   2.7742
 4S0  HYV   H  HOH1  0   0.449  -4.1582   10.7007   4.8492
 4S0  HYP   H  HCH1  0   0.225  -6.2645   11.2411   2.1567
 4S0  HYW   H  HOH1  0   0.459  -5.2072   13.1148   3.1995
 4S0  HYX   H  HOH1  0   0.450  -2.2753   11.5235   1.7382
 4S0  HBV   H  HOH1  0   0.452  -3.7507   -7.9900   3.4081

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
 4S0  OBC  CBD   single    1.400  0.020  1.400
 4S0  CBD  CBE   single    1.527  0.020  1.527
 4S0  CBE  CBH   single    1.531  0.020  1.531
 4S0  CBE  NBF   single    1.457  0.020  1.457
 4S0  CBE  CBG   single    1.535  0.020  1.535
 4S0  CBH  OBJ   single    1.410  0.020  1.410
 4S0  OBJ  CDN   single    1.400  0.020  1.400
 4S0  CDN  CDL   single    1.495  0.020  1.495
 4S0  CDL  CDM   aromatic  1.370  0.020  1.370
 4S0  CDL  NDK   aromatic  1.350  0.020  1.350
 4S0  CDM  NDI   aromatic  1.344  0.020  1.344
 4S0  NDK  NDJ   aromatic  1.286  0.020  1.286
 4S0  NDJ  NDI   aromatic  1.324  0.020  1.324
 4S0  NDI  CDB   single    1.445  0.020  1.445
 4S0  CDB  CDA   single    1.531  0.020  1.531
 4S0  CDB  ODC   single    1.389  0.020  1.389
 4S0  CDA  ODH   single    1.399  0.020  1.399
 4S0  CDA  CCZ   single    1.526  0.020  1.526
 4S0  CCZ  ODG   single    1.398  0.020  1.398
 4S0  CCZ  CCY   single    1.524  0.020  1.524
 4S0  ODC  CDD   single    1.418  0.020  1.418
 4S0  CDD  CDE   single    1.521  0.020  1.521
 4S0  CDD  CCY   single    1.545  0.020  1.545
 4S0  CDE  ODF   single    1.404  0.020  1.404
 4S0  CCY  OCS   single    1.419  0.020  1.419
 4S0  OCS  CCR   single    1.378  0.020  1.378
 4S0  CCR  OCM   single    1.397  0.020  1.397
 4S0  CCR  CCQ   single    1.529  0.020  1.529
 4S0  OCM  CCN   single    1.415  0.020  1.415
 4S0  CCN  CCT   single    1.514  0.020  1.514
 4S0  CCN  CCO   single    1.525  0.020  1.525
 4S0  CCT  OCU   single    1.407  0.020  1.407
 4S0  CCO  OCV   single    1.406  0.020  1.406
 4S0  CCO  CCP   single    1.529  0.020  1.529
 4S0  CCP  OCW   single    1.405  0.020  1.405
 4S0  CCP  CCQ   single    1.522  0.020  1.522
 4S0  CCQ  OCX   single    1.415  0.020  1.415
 4S0  CBG  OBI   single    1.406  0.020  1.406
 4S0  OBI  CCL   single    1.410  0.020  1.410
 4S0  CCL  CCJ   single    1.486  0.020  1.486
 4S0  CCJ  CCK   aromatic  1.370  0.020  1.370
 4S0  CCJ  NCI   aromatic  1.354  0.020  1.354
 4S0  CCK  NCG   aromatic  1.345  0.020  1.345
 4S0  NCI  NCH   aromatic  1.281  0.020  1.281
 4S0  NCH  NCG   aromatic  1.326  0.020  1.326
 4S0  NCG  CBZ   single    1.446  0.020  1.446
 4S0  CBZ  CBY   single    1.529  0.020  1.529
 4S0  CBZ  OCA   single    1.396  0.020  1.396
 4S0  CBY  OCF   single    1.401  0.020  1.401
 4S0  CBY  CBX   single    1.529  0.020  1.529
 4S0  CBX  OCE   single    1.399  0.020  1.399
 4S0  CBX  CBW   single    1.525  0.020  1.525
 4S0  OCA  CCB   single    1.417  0.020  1.417
 4S0  CCB  CCC   single    1.514  0.020  1.514
 4S0  CCB  CBW   single    1.533  0.020  1.533
 4S0  CCC  OCD   single    1.410  0.020  1.410
 4S0  CBW  OBQ   single    1.413  0.020  1.413
 4S0  OBQ  CBP   single    1.383  0.020  1.383
 4S0  CBP  OBK   single    1.395  0.020  1.395
 4S0  CBP  CBO   single    1.531  0.020  1.531
 4S0  OBK  CBL   single    1.412  0.020  1.412
 4S0  CBL  CBR   single    1.513  0.020  1.513
 4S0  CBL  CBM   single    1.525  0.020  1.525
 4S0  CBR  OBS   single    1.407  0.020  1.407
 4S0  CBM  OBT   single    1.403  0.020  1.403
 4S0  CBM  CBN   single    1.528  0.020  1.528
 4S0  CBN  OBU   single    1.405  0.020  1.405
 4S0  CBN  CBO   single    1.528  0.020  1.528
 4S0  OBV  CBO   single    1.400  0.020  1.400
 4S0  CBZ  HBZ   single    0.970  0.020  1.090
 4S0  CBD  HBD1  single    0.970  0.020  1.090
 4S0  CBD  HBD2  single    0.970  0.020  1.090
 4S0  CBH  HBH1  single    0.970  0.020  1.090
 4S0  CBH  HBH2  single    0.970  0.020  1.090
 4S0  NBF  HBF1  single    0.890  0.020  1.040
 4S0  NBF  HBF2  single    0.890  0.020  1.040
 4S0  CBG  HBG1  single    0.970  0.020  1.090
 4S0  CBG  HBG2  single    0.970  0.020  1.090
 4S0  CDN  HDN1  single    0.970  0.020  1.090
 4S0  CDN  HDN2  single    0.970  0.020  1.090
 4S0  CDM  HDM   single    0.930  0.020  1.080
 4S0  CDB  HDB   single    0.970  0.020  1.090
 4S0  CDA  HDA   single    0.970  0.020  1.090
 4S0  ODH  HDH   single    0.850  0.020  0.980
 4S0  CCZ  HCZ   single    0.970  0.020  1.090
 4S0  ODG  HDG   single    0.850  0.020  0.980
 4S0  CCY  HCY   single    0.970  0.020  1.090
 4S0  CDD  HDD   single    0.970  0.020  1.090
 4S0  CDE  HDE1  single    0.970  0.020  1.090
 4S0  CDE  HDE2  single    0.970  0.020  1.090
 4S0  ODF  HDF   single    0.850  0.020  0.980
 4S0  CCR  HCR   single    0.970  0.020  1.090
 4S0  CCQ  HCQ   single    0.970  0.020  1.090
 4S0  CCN  HCN   single    0.970  0.020  1.090
 4S0  CCT  HCT1  single    0.970  0.020  1.090
 4S0  CCT  HCT2  single    0.970  0.020  1.090
 4S0  CCO  HCO   single    0.970  0.020  1.090
 4S0  OCU  HCU   single    0.850  0.020  0.980
 4S0  OCV  HCV   single    0.850  0.020  0.980
 4S0  CCP  HCP   single    0.970  0.020  1.090
 4S0  OCW  HCW   single    0.850  0.020  0.980
 4S0  OCX  HCX   single    0.850  0.020  0.980
 4S0  CCL  HCL1  single    0.970  0.020  1.090
 4S0  CCL  HCL2  single    0.970  0.020  1.090
 4S0  CCK  HCK   single    0.930  0.020  1.080
 4S0  CBY  HBY   single    0.970  0.020  1.090
 4S0  OCF  HCF   single    0.850  0.020  0.980
 4S0  CBX  HBX   single    0.970  0.020  1.090
 4S0  OCE  HCE   single    0.850  0.020  0.980
 4S0  CBW  HBW   single    0.970  0.020  1.090
 4S0  CCB  HCB   single    0.970  0.020  1.090
 4S0  CCC  HCC1  single    0.970  0.020  1.090
 4S0  CCC  HCC2  single    0.970  0.020  1.090
 4S0  OCD  HCD   single    0.850  0.020  0.980
 4S0  CBP  HBP   single    0.970  0.020  1.090
 4S0  CBO  HBO   single    0.970  0.020  1.090
 4S0  OBV  HBV   single    0.850  0.020  0.980
 4S0  CBL  HBL   single    0.970  0.020  1.090
 4S0  CBR  HBR1  single    0.970  0.020  1.090
 4S0  CBR  HBR2  single    0.970  0.020  1.090
 4S0  CBM  HBM   single    0.970  0.020  1.090
 4S0  OBS  HBS   single    0.850  0.020  0.980
 4S0  OBT  HBT   single    0.850  0.020  0.980
 4S0  CBN  HBN   single    0.970  0.020  1.090
 4S0  OBU  HBU   single    0.850  0.020  0.980
 4S0  OBC  CN1   single    1.402  0.020  1.402
 4S0  CN1  CL1   single    1.488  0.020  1.488
 4S0  CL1  CM1   aromatic  1.370  0.020  1.370
 4S0  CL1  NK1   aromatic  1.347  0.020  1.347
 4S0  CM1  NI1   aromatic  1.346  0.020  1.346
 4S0  NK1  NJ1   aromatic  1.291  0.020  1.291
 4S0  NJ1  NI1   aromatic  1.320  0.020  1.320
 4S0  NI1  CB1   single    1.474  0.020  1.474
 4S0  CB1  CA1   single    1.542  0.020  1.542
 4S0  CB1  OC1   single    1.385  0.020  1.385
 4S0  CA1  OH1   single    1.398  0.020  1.398
 4S0  CA1  CZ1   single    1.523  0.020  1.523
 4S0  CZ1  OG1   single    1.404  0.020  1.404
 4S0  CZ1  CY1   single    1.530  0.020  1.530
 4S0  OC1  CD1   single    1.430  0.020  1.430
 4S0  CD1  CE1   single    1.512  0.020  1.512
 4S0  CD1  CY1   single    1.516  0.020  1.516
 4S0  CE1  OF1   single    1.412  0.020  1.412
 4S0  CY1  OS1   single    1.415  0.020  1.415
 4S0  OS1  CR1   single    1.381  0.020  1.381
 4S0  CR1  OM1   single    1.397  0.020  1.397
 4S0  CR1  CQ1   single    1.527  0.020  1.527
 4S0  OM1  CN2   single    1.410  0.020  1.410
 4S0  CN2  CT1   single    1.514  0.020  1.514
 4S0  CN2  CO1   single    1.526  0.020  1.526
 4S0  CT1  OU1   single    1.408  0.020  1.408
 4S0  CO1  OV1   single    1.403  0.020  1.403
 4S0  CO1  CP1   single    1.530  0.020  1.530
 4S0  CP1  OW1   single    1.405  0.020  1.405
 4S0  CP1  CQ1   single    1.529  0.020  1.529
 4S0  CQ1  OX1   single    1.400  0.020  1.400
 4S0  CN1  HZN1  single    0.970  0.020  1.090
 4S0  CN1  HZN2  single    0.970  0.020  1.090
 4S0  CM1  HZM   single    0.930  0.020  1.080
 4S0  CB1  HZB   single    0.970  0.020  1.090
 4S0  CA1  HZA   single    0.970  0.020  1.090
 4S0  OH1  HZH   single    0.850  0.020  0.980
 4S0  CZ1  HYZ   single    0.970  0.020  1.090
 4S0  OG1  HZG   single    0.850  0.020  0.980
 4S0  CY1  HYY   single    0.970  0.020  1.090
 4S0  CD1  HZZ   single    0.970  0.020  1.090
 4S0  CE1  HZE1  single    0.970  0.020  1.090
 4S0  CE1  HZE2  single    0.970  0.020  1.090
 4S0  OF1  HZF   single    0.850  0.020  0.980
 4S0  CR1  HYR   single    0.970  0.020  1.090
 4S0  CQ1  HYQ   single    0.970  0.020  1.090
 4S0  CN2  HYN   single    0.970  0.020  1.090
 4S0  CT1  HYT1  single    0.970  0.020  1.090
 4S0  CT1  HYT2  single    0.970  0.020  1.090
 4S0  CO1  HYO   single    0.970  0.020  1.090
 4S0  OU1  HYU   single    0.850  0.020  0.980
 4S0  OV1  HYV   single    0.850  0.020  0.980
 4S0  CP1  HYP   single    0.970  0.020  1.090
 4S0  OW1  HYW   single    0.850  0.020  0.980
 4S0  OX1  HYX   single    0.850  0.020  0.980

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
 4S0  CN1   OBC  CBD   113.90  3.000
 4S0  HBD2  CBD  HBD1  106.52  3.000
 4S0  HBD2  CBD  CBE   109.89  3.000
 4S0  HBD1  CBD  CBE   108.94  3.000
 4S0  HBD2  CBD  OBC   110.70  3.000
 4S0  HBD1  CBD  OBC   110.86  3.000
 4S0  CBE   CBD  OBC   109.85  3.000
 4S0  HZN2  CN1  HZN1  106.48  3.000
 4S0  HZN2  CN1  CL1   110.27  3.000
 4S0  HZN1  CN1  CL1   109.99  3.000
 4S0  HZN2  CN1  OBC   112.21  3.000
 4S0  HZN1  CN1  OBC   110.64  3.000
 4S0  CL1   CN1  OBC   107.28  3.000
 4S0  NK1   CL1  CM1   108.09  3.000
 4S0  NK1   CL1  CN1   124.10  3.000
 4S0  CM1   CL1  CN1   127.81  3.000
 4S0  HZM   CM1  NI1   124.11  3.000
 4S0  HZM   CM1  CL1   132.02  3.000
 4S0  NI1   CM1  CL1   103.87  3.000
 4S0  NJ1   NK1  CL1   109.14  3.000
 4S0  NI1   NJ1  NK1   107.91  3.000
 4S0  CB1   NI1  NJ1   122.49  3.000
 4S0  CB1   NI1  CM1   126.24  3.000
 4S0  NJ1   NI1  CM1   110.97  3.000
 4S0  HZB   CB1  OC1   106.32  3.000
 4S0  HZB   CB1  CA1   108.48  3.000
 4S0  OC1   CB1  CA1   110.50  3.000
 4S0  HZB   CB1  NI1   106.29  3.000
 4S0  OC1   CB1  NI1   108.82  3.000
 4S0  CA1   CB1  NI1   115.93  3.000
 4S0  HZA   CA1  CZ1   107.36  3.000
 4S0  HZA   CA1  OH1   110.76  3.000
 4S0  CZ1   CA1  OH1   107.63  3.000
 4S0  HZA   CA1  CB1   103.57  3.000
 4S0  CZ1   CA1  CB1   112.04  3.000
 4S0  OH1   CA1  CB1   115.22  3.000
 4S0  HZH   OH1  CA1   109.89  3.000
 4S0  HYZ   CZ1  CY1   108.36  3.000
 4S0  HYZ   CZ1  OG1   111.16  3.000
 4S0  CY1   CZ1  OG1   107.39  3.000
 4S0  HYZ   CZ1  CA1   108.00  3.000
 4S0  CY1   CZ1  CA1   109.38  3.000
 4S0  OG1   CZ1  CA1   112.47  3.000
 4S0  HZG   OG1  CZ1   108.60  3.000
 4S0  CD1   OC1  CB1   116.55  3.000
 4S0  HZZ   CD1  CY1   106.73  3.000
 4S0  HZZ   CD1  CE1   107.32  3.000
 4S0  CY1   CD1  CE1   114.10  3.000
 4S0  HZZ   CD1  OC1   110.41  3.000
 4S0  CY1   CD1  OC1   110.93  3.000
 4S0  CE1   CD1  OC1   107.29  3.000
 4S0  HZE2  CE1  HZE1  107.12  3.000
 4S0  HZE2  CE1  OF1   111.79  3.000
 4S0  HZE1  CE1  OF1   111.79  3.000
 4S0  HZE2  CE1  CD1   108.19  3.000
 4S0  HZE1  CE1  CD1   110.16  3.000
 4S0  OF1   CE1  CD1   107.73  3.000
 4S0  HZF   OF1  CE1   108.11  3.000
 4S0  HYY   CY1  OS1   111.12  3.000
 4S0  HYY   CY1  CD1   108.04  3.000
 4S0  OS1   CY1  CD1   110.56  3.000
 4S0  HYY   CY1  CZ1   108.92  3.000
 4S0  OS1   CY1  CZ1   108.29  3.000
 4S0  CD1   CY1  CZ1   109.89  3.000
 4S0  CR1   OS1  CY1   115.73  3.000
 4S0  HYR   CR1  CQ1   108.27  3.000
 4S0  HYR   CR1  OM1   109.70  3.000
 4S0  CQ1   CR1  OM1   111.15  3.000
 4S0  HYR   CR1  OS1   110.87  3.000
 4S0  CQ1   CR1  OS1   108.96  3.000
 4S0  OM1   CR1  OS1   107.90  3.000
 4S0  CN2   OM1  CR1   112.81  3.000
 4S0  HYN   CN2  CO1   106.69  3.000
 4S0  HYN   CN2  CT1   108.26  3.000
 4S0  CO1   CN2  CT1   112.67  3.000
 4S0  HYN   CN2  OM1   109.91  3.000
 4S0  CO1   CN2  OM1   111.07  3.000
 4S0  CT1   CN2  OM1   108.19  3.000
 4S0  HYT2  CT1  HYT1  107.15  3.000
 4S0  HYT2  CT1  OU1   111.73  3.000
 4S0  HYT1  CT1  OU1   111.68  3.000
 4S0  HYT2  CT1  CN2   107.98  3.000
 4S0  HYT1  CT1  CN2   109.62  3.000
 4S0  OU1   CT1  CN2   108.60  3.000
 4S0  HYU   OU1  CT1   107.91  3.000
 4S0  HYO   CO1  CP1   107.30  3.000
 4S0  HYO   CO1  OV1   110.84  3.000
 4S0  CP1   CO1  OV1   112.94  3.000
 4S0  HYO   CO1  CN2   107.21  3.000
 4S0  CP1   CO1  CN2   108.72  3.000
 4S0  OV1   CO1  CN2   109.64  3.000
 4S0  HYV   OV1  CO1   108.08  3.000
 4S0  HYP   CP1  CQ1   106.08  3.000
 4S0  HYP   CP1  OW1   111.03  3.000
 4S0  CQ1   CP1  OW1   113.06  3.000
 4S0  HYP   CP1  CO1   106.45  3.000
 4S0  CQ1   CP1  CO1   112.81  3.000
 4S0  OW1   CP1  CO1   107.26  3.000
 4S0  HYW   OW1  CP1   109.35  3.000
 4S0  HYQ   CQ1  OX1   111.08  3.000
 4S0  HYQ   CQ1  CP1   108.17  3.000
 4S0  OX1   CQ1  CP1   110.23  3.000
 4S0  HYQ   CQ1  CR1   107.33  3.000
 4S0  OX1   CQ1  CR1   112.50  3.000
 4S0  CP1   CQ1  CR1   107.35  3.000
 4S0  HYX   OX1  CQ1   108.15  3.000
 4S0  CBG   CBE  NBF   112.62  3.000
 4S0  CBG   CBE  CBH   110.81  3.000
 4S0  NBF   CBE  CBH   106.81  3.000
 4S0  CBG   CBE  CBD   106.51  3.000
 4S0  NBF   CBE  CBD   109.06  3.000
 4S0  CBH   CBE  CBD   111.08  3.000
 4S0  HBH2  CBH  HBH1  107.12  3.000
 4S0  HBH2  CBH  OBJ   111.06  3.000
 4S0  HBH1  CBH  OBJ   110.44  3.000
 4S0  HBH2  CBH  CBE   109.13  3.000
 4S0  HBH1  CBH  CBE   109.80  3.000
 4S0  OBJ   CBH  CBE   109.27  3.000
 4S0  CDN   OBJ  CBH   114.14  3.000
 4S0  HDN2  CDN  HDN1  106.51  3.000
 4S0  HDN2  CDN  CDL   110.13  3.000
 4S0  HDN1  CDN  CDL   109.48  3.000
 4S0  HDN2  CDN  OBJ   112.30  3.000
 4S0  HDN1  CDN  OBJ   107.08  3.000
 4S0  CDL   CDN  OBJ   111.16  3.000
 4S0  NDK   CDL  CDM   107.88  3.000
 4S0  NDK   CDL  CDN   123.65  3.000
 4S0  CDM   CDL  CDN   128.40  3.000
 4S0  HDM   CDM  NDI   123.02  3.000
 4S0  HDM   CDM  CDL   132.89  3.000
 4S0  NDI   CDM  CDL   104.07  3.000
 4S0  NDJ   NDK  CDL   109.26  3.000
 4S0  NDI   NDJ  NDK   107.99  3.000
 4S0  CDB   NDI  NDJ   120.81  3.000
 4S0  CDB   NDI  CDM   128.39  3.000
 4S0  NDJ   NDI  CDM   110.80  3.000
 4S0  HDB   CDB  ODC   112.22  3.000
 4S0  HDB   CDB  CDA   108.45  3.000
 4S0  ODC   CDB  CDA   110.94  3.000
 4S0  HDB   CDB  NDI   105.86  3.000
 4S0  ODC   CDB  NDI   107.16  3.000
 4S0  CDA   CDB  NDI   112.13  3.000
 4S0  HDA   CDA  CCZ   108.99  3.000
 4S0  HDA   CDA  ODH   112.23  3.000
 4S0  CCZ   CDA  ODH   108.61  3.000
 4S0  HDA   CDA  CDB   107.63  3.000
 4S0  CCZ   CDA  CDB   106.10  3.000
 4S0  ODH   CDA  CDB   113.04  3.000
 4S0  HDH   ODH  CDA   108.48  3.000
 4S0  HCZ   CCZ  CCY   107.70  3.000
 4S0  HCZ   CCZ  ODG   111.16  3.000
 4S0  CCY   CCZ  ODG   108.34  3.000
 4S0  HCZ   CCZ  CDA   106.84  3.000
 4S0  CCY   CCZ  CDA   110.20  3.000
 4S0  ODG   CCZ  CDA   112.50  3.000
 4S0  HDG   ODG  CCZ   108.33  3.000
 4S0  CDD   ODC  CDB   114.77  3.000
 4S0  HDD   CDD  CCY   107.01  3.000
 4S0  HDD   CDD  CDE   110.13  3.000
 4S0  CCY   CDD  CDE   110.77  3.000
 4S0  HDD   CDD  ODC   109.27  3.000
 4S0  CCY   CDD  ODC   114.15  3.000
 4S0  CDE   CDD  ODC   105.52  3.000
 4S0  HDE2  CDE  HDE1  106.14  3.000
 4S0  HDE2  CDE  ODF   109.59  3.000
 4S0  HDE1  CDE  ODF   110.52  3.000
 4S0  HDE2  CDE  CDD   107.62  3.000
 4S0  HDE1  CDE  CDD   109.50  3.000
 4S0  ODF   CDE  CDD   113.20  3.000
 4S0  HDF   ODF  CDE   106.33  3.000
 4S0  HCY   CCY  OCS   110.99  3.000
 4S0  HCY   CCY  CDD   110.21  3.000
 4S0  OCS   CCY  CDD   107.08  3.000
 4S0  HCY   CCY  CCZ   109.14  3.000
 4S0  OCS   CCY  CCZ   107.37  3.000
 4S0  CDD   CCY  CCZ   112.02  3.000
 4S0  CCR   OCS  CCY   119.03  3.000
 4S0  HCR   CCR  CCQ   109.26  3.000
 4S0  HCR   CCR  OCM   109.22  3.000
 4S0  CCQ   CCR  OCM   109.66  3.000
 4S0  HCR   CCR  OCS   111.43  3.000
 4S0  CCQ   CCR  OCS   107.75  3.000
 4S0  OCM   CCR  OCS   109.49  3.000
 4S0  CCN   OCM  CCR   112.21  3.000
 4S0  HCN   CCN  CCO   106.66  3.000
 4S0  HCN   CCN  CCT   108.14  3.000
 4S0  CCO   CCN  CCT   112.26  3.000
 4S0  HCN   CCN  OCM   110.03  3.000
 4S0  CCO   CCN  OCM   111.15  3.000
 4S0  CCT   CCN  OCM   108.54  3.000
 4S0  HCT2  CCT  HCT1  107.13  3.000
 4S0  HCT2  CCT  OCU   111.79  3.000
 4S0  HCT1  CCT  OCU   111.62  3.000
 4S0  HCT2  CCT  CCN   109.73  3.000
 4S0  HCT1  CCT  CCN   107.79  3.000
 4S0  OCU   CCT  CCN   108.70  3.000
 4S0  HCU   OCU  CCT   107.87  3.000
 4S0  HCO   CCO  CCP   108.17  3.000
 4S0  HCO   CCO  OCV   111.20  3.000
 4S0  CCP   CCO  OCV   111.50  3.000
 4S0  HCO   CCO  CCN   107.63  3.000
 4S0  CCP   CCO  CCN   109.21  3.000
 4S0  OCV   CCO  CCN   109.03  3.000
 4S0  HCV   OCV  CCO   107.90  3.000
 4S0  HCP   CCP  CCQ   108.20  3.000
 4S0  HCP   CCP  OCW   111.00  3.000
 4S0  CCQ   CCP  OCW   112.49  3.000
 4S0  HCP   CCP  CCO   107.57  3.000
 4S0  CCQ   CCP  CCO   109.72  3.000
 4S0  OCW   CCP  CCO   107.74  3.000
 4S0  HCW   OCW  CCP   108.99  3.000
 4S0  HCQ   CCQ  OCX   109.99  3.000
 4S0  HCQ   CCQ  CCP   109.43  3.000
 4S0  OCX   CCQ  CCP   108.21  3.000
 4S0  HCQ   CCQ  CCR   108.41  3.000
 4S0  OCX   CCQ  CCR   112.03  3.000
 4S0  CCP   CCQ  CCR   108.75  3.000
 4S0  HCX   OCX  CCQ   108.79  3.000
 4S0  HBF2  NBF  HBF1  105.46  3.000
 4S0  HBF2  NBF  CBE   109.64  3.000
 4S0  HBF1  NBF  CBE   109.50  3.000
 4S0  HBG2  CBG  HBG1  106.86  3.000
 4S0  HBG2  CBG  OBI   111.52  3.000
 4S0  HBG1  CBG  OBI   110.19  3.000
 4S0  HBG2  CBG  CBE   110.85  3.000
 4S0  HBG1  CBG  CBE   108.83  3.000
 4S0  OBI   CBG  CBE   108.55  3.000
 4S0  CCL   OBI  CBG   114.75  3.000
 4S0  HCL2  CCL  HCL1  106.94  3.000
 4S0  HCL2  CCL  CCJ   110.36  3.000
 4S0  HCL1  CCL  CCJ   108.67  3.000
 4S0  HCL2  CCL  OBI   110.92  3.000
 4S0  HCL1  CCL  OBI   111.11  3.000
 4S0  CCJ   CCL  OBI   108.81  3.000
 4S0  NCI   CCJ  CCK   107.86  3.000
 4S0  NCI   CCJ  CCL   121.81  3.000
 4S0  CCK   CCJ  CCL   130.29  3.000
 4S0  HCK   CCK  NCG   123.01  3.000
 4S0  HCK   CCK  CCJ   133.02  3.000
 4S0  NCG   CCK  CCJ   103.97  3.000
 4S0  NCH   NCI  CCJ   109.32  3.000
 4S0  NCG   NCH  NCI   108.01  3.000
 4S0  CBZ   NCG  NCH   121.45  3.000
 4S0  CBZ   NCG  CCK   127.70  3.000
 4S0  NCH   NCG  CCK   110.83  3.000
 4S0  HBZ   CBZ  OCA   110.88  3.000
 4S0  HBZ   CBZ  CBY   109.75  3.000
 4S0  OCA   CBZ  CBY   109.99  3.000
 4S0  HBZ   CBZ  NCG   107.75  3.000
 4S0  OCA   CBZ  NCG   106.47  3.000
 4S0  CBY   CBZ  NCG   111.95  3.000
 4S0  HBY   CBY  CBX   108.18  3.000
 4S0  HBY   CBY  OCF   111.76  3.000
 4S0  CBX   CBY  OCF   107.75  3.000
 4S0  HBY   CBY  CBZ   108.35  3.000
 4S0  CBX   CBY  CBZ   108.43  3.000
 4S0  OCF   CBY  CBZ   112.24  3.000
 4S0  HCF   OCF  CBY   107.58  3.000
 4S0  HBX   CBX  CBW   107.78  3.000
 4S0  HBX   CBX  OCE   111.08  3.000
 4S0  CBW   CBX  OCE   108.77  3.000
 4S0  HBX   CBX  CBY   108.02  3.000
 4S0  CBW   CBX  CBY   110.38  3.000
 4S0  OCE   CBX  CBY   110.78  3.000
 4S0  HCE   OCE  CBX   107.74  3.000
 4S0  CCB   OCA  CBZ   113.08  3.000
 4S0  HCB   CCB  CBW   107.93  3.000
 4S0  HCB   CCB  CCC   108.56  3.000
 4S0  CBW   CCB  CCC   114.12  3.000
 4S0  HCB   CCB  OCA   109.92  3.000
 4S0  CBW   CCB  OCA   109.79  3.000
 4S0  CCC   CCB  OCA   106.48  3.000
 4S0  HCC2  CCC  HCC1  107.44  3.000
 4S0  HCC2  CCC  OCD   111.86  3.000
 4S0  HCC1  CCC  OCD   110.31  3.000
 4S0  HCC2  CCC  CCB   109.20  3.000
 4S0  HCC1  CCC  CCB   109.62  3.000
 4S0  OCD   CCC  CCB   108.38  3.000
 4S0  HCD   OCD  CCC   110.41  3.000
 4S0  HBW   CBW  OBQ   111.19  3.000
 4S0  HBW   CBW  CCB   109.78  3.000
 4S0  OBQ   CBW  CCB   108.85  3.000
 4S0  HBW   CBW  CBX   108.98  3.000
 4S0  OBQ   CBW  CBX   108.86  3.000
 4S0  CCB   CBW  CBX   109.15  3.000
 4S0  CBP   OBQ  CBW   117.22  3.000
 4S0  HBP   CBP  CBO   108.22  3.000
 4S0  HBP   CBP  OBK   109.32  3.000
 4S0  CBO   CBP  OBK   111.54  3.000
 4S0  HBP   CBP  OBQ   111.21  3.000
 4S0  CBO   CBP  OBQ   107.85  3.000
 4S0  OBK   CBP  OBQ   108.71  3.000
 4S0  CBL   OBK  CBP   112.36  3.000
 4S0  HBL   CBL  CBM   106.66  3.000
 4S0  HBL   CBL  CBR   108.03  3.000
 4S0  CBM   CBL  CBR   112.27  3.000
 4S0  HBL   CBL  OBK   109.96  3.000
 4S0  CBM   CBL  OBK   111.18  3.000
 4S0  CBR   CBL  OBK   108.68  3.000
 4S0  HBR2  CBR  HBR1  107.10  3.000
 4S0  HBR2  CBR  OBS   111.82  3.000
 4S0  HBR1  CBR  OBS   111.57  3.000
 4S0  HBR2  CBR  CBL   109.61  3.000
 4S0  HBR1  CBR  CBL   107.86  3.000
 4S0  OBS   CBR  CBL   108.78  3.000
 4S0  HBS   OBS  CBR   107.99  3.000
 4S0  HBM   CBM  CBN   107.32  3.000
 4S0  HBM   CBM  OBT   110.84  3.000
 4S0  CBN   CBM  OBT   113.06  3.000
 4S0  HBM   CBM  CBL   107.16  3.000
 4S0  CBN   CBM  CBL   108.72  3.000
 4S0  OBT   CBM  CBL   109.54  3.000
 4S0  HBT   OBT  CBM   108.19  3.000
 4S0  HBN   CBN  CBO   106.06  3.000
 4S0  HBN   CBN  OBU   111.01  3.000
 4S0  CBO   CBN  OBU   113.10  3.000
 4S0  HBN   CBN  CBM   106.48  3.000
 4S0  CBO   CBN  CBM   112.63  3.000
 4S0  OBU   CBN  CBM   107.41  3.000
 4S0  HBU   OBU  CBN   109.36  3.000
 4S0  HBO   CBO  OBV   111.10  3.000
 4S0  HBO   CBO  CBN   108.05  3.000
 4S0  OBV   CBO  CBN   110.08  3.000
 4S0  HBO   CBO  CBP   107.35  3.000
 4S0  OBV   CBO  CBP   112.36  3.000
 4S0  CBN   CBO  CBP   107.73  3.000
 4S0  HBV   OBV  CBO   108.16  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
 4S0  CONST_01  NJ1   NI1  CM1  CL1     0.00   0.0  0
 4S0  CONST_02  NI1   NJ1  NK1  CL1     0.00   0.0  0
 4S0  CONST_03  NJ1   NK1  CL1  CM1     0.00   0.0  0
 4S0  CONST_04  NK1   NJ1  NI1  CM1     0.00   0.0  0
 4S0  CONST_05  NI1   CM1  CL1  NK1     0.00   0.0  0
 4S0  CONST_06  NDJ   NDI  CDM  CDL     0.00   0.0  0
 4S0  CONST_07  NDI   NDJ  NDK  CDL     0.00   0.0  0
 4S0  CONST_08  NDJ   NDK  CDL  CDM     0.00   0.0  0
 4S0  CONST_09  NDK   NDJ  NDI  CDM     0.00   0.0  0
 4S0  CONST_10  NDI   CDM  CDL  NDK     0.00   0.0  0
 4S0  CONST_11  NCH   NCG  CCK  CCJ     0.00   0.0  0
 4S0  CONST_12  NCG   NCH  NCI  CCJ     0.00   0.0  0
 4S0  CONST_13  NCH   NCI  CCJ  CCK     0.00   0.0  0
 4S0  CONST_14  NCI   NCH  NCG  CCK     0.00   0.0  0
 4S0  CONST_15  NCG   CCK  CCJ  NCI     0.00   0.0  0
 4S0  CONST_16  CB1   NI1  CM1  CL1   180.00   0.0  0
 4S0  CONST_17  CB1   NI1  NJ1  NK1   180.00   0.0  0
 4S0  CONST_18  CDB   NDI  CDM  CDL   180.00   0.0  0
 4S0  CONST_19  CDB   NDI  NDJ  NDK   180.00   0.0  0
 4S0  CONST_20  CBZ   NCG  CCK  CCJ   180.00   0.0  0
 4S0  CONST_21  CBZ   NCG  NCH  NCI   180.00   0.0  0
 4S0  CONST_22  NI1   CM1  CL1  CN1   180.00   0.0  0
 4S0  CONST_23  NJ1   NK1  CL1  CN1   180.00   0.0  0
 4S0  CONST_24  NDI   CDM  CDL  CDN   180.00   0.0  0
 4S0  CONST_25  NDJ   NDK  CDL  CDN   180.00   0.0  0
 4S0  CONST_26  NCG   CCK  CCJ  CCL   180.00   0.0  0
 4S0  CONST_27  NCH   NCI  CCJ  CCL   180.00   0.0  0
 4S0  CONST_28  HZM   CM1  CL1  NK1   180.00   0.0  0
 4S0  CONST_29  HDM   CDM  CDL  NDK   180.00   0.0  0
 4S0  CONST_30  HCK   CCK  CCJ  NCI   180.00   0.0  0
 4S0  Var_01    CM1   CL1  CN1  OBC    32.05  30.0  2
 4S0  Var_02    CDM   CDL  CDN  OBJ    20.16  30.0  2
 4S0  Var_03    CCK   CCJ  CCL  OBI   -88.80  30.0  2
 4S0  Var_04    CL1   CN1  OBC  CBD  -164.12  30.0  3
 4S0  Var_05    CDL   CDN  OBJ  CBH    83.56  30.0  3
 4S0  Var_06    CCJ   CCL  OBI  CBG  -144.61  30.0  3
 4S0  Var_07    CBE   CBD  OBC  CN1   169.80  30.0  3
 4S0  Var_08    HBH1  CBH  OBJ  CDN    69.83  30.0  2
 4S0  Var_09    HBG1  CBG  OBI  CCL    52.92  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
 4S0  chir_01  CB1  NI1  CA1  OC1  negativ
 4S0  chir_02  CA1  OH1  CB1  CZ1  positiv
 4S0  chir_03  CZ1  OG1  CA1  CY1  positiv
 4S0  chir_04  CD1  OC1  CY1  CE1  positiv
 4S0  chir_05  CY1  OS1  CZ1  CD1  negativ
 4S0  chir_06  CR1  OS1  OM1  CQ1  negativ
 4S0  chir_07  CN2  OM1  CT1  CO1  negativ
 4S0  chir_08  CO1  OV1  CN2  CP1  positiv
 4S0  chir_09  CP1  OW1  CQ1  CO1  negativ
 4S0  chir_10  CQ1  OX1  CR1  CP1  negativ
 4S0  chir_11  CBE  CBH  NBF  CBG  positiv
 4S0  chir_12  CDB  NDI  CDA  ODC  negativ
 4S0  chir_13  CDA  ODH  CDB  CCZ  positiv
 4S0  chir_14  CCZ  ODG  CDA  CCY  positiv
 4S0  chir_15  CDD  ODC  CCY  CDE  negativ
 4S0  chir_16  CCY  OCS  CCZ  CDD  negativ
 4S0  chir_17  CCR  OCS  OCM  CCQ  positiv
 4S0  chir_18  CCN  OCM  CCT  CCO  positiv
 4S0  chir_19  CCO  OCV  CCN  CCP  negativ
 4S0  chir_20  CCP  OCW  CCQ  CCO  positiv
 4S0  chir_21  CCQ  OCX  CCR  CCP  negativ
 4S0  chir_22  CBZ  NCG  CBY  OCA  negativ
 4S0  chir_23  CBY  OCF  CBZ  CBX  negativ
 4S0  chir_24  CBX  OCE  CBY  CBW  positiv
 4S0  chir_25  CCB  OCA  CBW  CCC  negativ
 4S0  chir_26  CBW  OBQ  CBX  CCB  negativ
 4S0  chir_27  CBP  OBQ  OBK  CBO  positiv
 4S0  chir_28  CBL  OBK  CBR  CBM  positiv
 4S0  chir_29  CBM  OBT  CBL  CBN  negativ
 4S0  chir_30  CBN  OBU  CBO  CBM  positiv
 4S0  chir_31  CBO  OBV  CBP  CBN  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
 4S0  plan-1  CN1  0.020
 4S0  plan-1  CL1  0.020
 4S0  plan-1  CM1  0.020
 4S0  plan-1  NK1  0.020
 4S0  plan-1  NJ1  0.020
 4S0  plan-1  NI1  0.020
 4S0  plan-1  CB1  0.020
 4S0  plan-1  HZM  0.020
 4S0  plan-2  CDN  0.020
 4S0  plan-2  CDL  0.020
 4S0  plan-2  CDM  0.020
 4S0  plan-2  NDK  0.020
 4S0  plan-2  NDJ  0.020
 4S0  plan-2  NDI  0.020
 4S0  plan-2  CDB  0.020
 4S0  plan-2  HDM  0.020
 4S0  plan-3  CCL  0.020
 4S0  plan-3  CCJ  0.020
 4S0  plan-3  CCK  0.020
 4S0  plan-3  NCI  0.020
 4S0  plan-3  NCH  0.020
 4S0  plan-3  NCG  0.020
 4S0  plan-3  CBZ  0.020
 4S0  plan-3  HCK  0.020

