# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Wed Dec  7 09:54:29 2022
#   Inital geometry file: a 279 line input string
#   Ligand name: (14R,19R,24R)-1,24-diamino-19-{[2-({3-[(4-aminobutyl)amino]propyl}amino)-2-oxoethyl]carbamoyl}-14-{[(4R)-4-amino-4-carboxybutanoyl]amino}-10,13,21-trioxo-16,17-dithia-5,9,12,20-tetraazapentacosan-25-oic acid (non-preferred name)
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: NCCCCNCCCNC(=O)CNC(=O)[C@H](CSSC[C@H](NC(=O)CC[C@@H](N)C(O)=O)C(=O)NCC(=O)NCCCNCCCCN)NC(=O)CC[C@@H](N)C(O)=O
#
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
 TS4  TS4  "GLUTATHIONYLSPERMIDINE DISULFIDE"  ligand  124  58  .  2023-02-16  2023-02-16
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as OK
;

data_comp_TS4
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
 TS4  N1    N  NH2   0  -0.829  68.4187  32.5328  19.4251
 TS4  CA1   C  CH1   0  -0.163  69.1067  33.6341  18.7791
 TS4  C1    C  C     0   0.547  69.2733  33.3423  17.3001
 TS4  OE1   O  O     0  -0.441  68.4174  32.8686  16.5929
 TS4  OE2   O  OH1   0  -0.579  70.4671  33.6967  16.8500
 TS4  CB1   C  CH2   0  -0.489  68.2598  34.8997  18.9679
 TS4  CG1   C  CH2   0  -0.582  68.6340  36.1082  18.1042
 TS4  CD1   C  C     0   0.508  67.9686  36.1665  16.7399
 TS4  O1    O  O     0  -0.458  68.5874  36.2850  15.6973
 TS4  N2    N  NH1   0  -0.657  66.6151  36.1126  16.7893
 TS4  CA2   C  CH1   0  -0.174  65.7017  36.3492  15.7014
 TS4  C2    C  C     0   0.583  65.4069  35.1318  14.8197
 TS4  O2    O  O     0  -0.486  64.6531  35.2429  13.8640
 TS4  CB2   C  CH2   0  -0.581  66.0217  37.5502  14.8137
 TS4  SG2   S  S2    0  -0.027  66.3812  39.0903  15.7003
 TS4  N3    N  NH1   0  -0.650  65.9725  33.9766  15.1841
 TS4  CA3   C  CH2   0  -0.434  65.7127  32.7379  14.4933
 TS4  C3    C  C     0   0.513  64.3599  32.1250  14.8501
 TS4  O3    O  O     0  -0.487  63.4894  31.9891  14.0018
 TS4  CA4   C  CH2   0  -0.413  63.6607  38.3491  23.0986
 TS4  C4    C  C     0   0.479  62.3436  38.1714  23.8433
 TS4  O4    O  O     0  -0.479  61.9736  39.0112  24.6515
 TS4  C5    C  C     0   0.587  64.4051  38.4736  20.7781
 TS4  O5    O  O     0  -0.474  65.5378  38.1128  21.0466
 TS4  CA5   C  CH1   0  -0.215  63.9757  38.7698  19.3324
 TS4  N5    N  NH1   0  -0.660  62.9956  39.8290  19.2639
 TS4  CB5   C  CH2   0  -0.555  65.2033  39.0042  18.4598
 TS4  SG5   S  S2    0  -0.049  64.6579  39.4343  16.7706
 TS4  CA6   C  CH1   0  -0.194  61.8106  42.2034  22.2689
 TS4  C6    C  C     0   0.548  60.4493  41.5388  22.2900
 TS4  OE6   O  O     0  -0.422  59.4462  42.0193  22.7461
 TS4  OE7   O  OH1   0  -0.603  60.4815  40.3384  21.7104
 TS4  N6    N  NH2   0  -0.795  61.8751  43.1851  23.3327
 TS4  CB6   C  CH2   0  -0.449  62.0192  42.9296  20.9282
 TS4  CD6   C  C     0   0.558  63.2450  41.0617  19.7589
 TS4  O6    O  O     0  -0.472  64.3274  41.3446  20.2481
 TS4  N1'   N  NH1   0  -0.615  64.1803  31.7488  16.1290
 TS4  C1'   C  CH2   0  -0.269  65.1776  31.6738  17.1862
 TS4  C2'   C  CH2   0  -0.480  64.5579  31.1349  18.4651
 TS4  N2'   N  NH1   0  -0.608  64.1541  33.3158  19.5654
 TS4  C3'   C  CH2   0  -0.306  63.5445  32.0808  19.1043
 TS4  C4'   C  CH2   0  -0.268  64.7323  33.2104  20.8931
 TS4  C5'   C  CH2   0  -0.469  65.2804  34.5473  21.3597
 TS4  C6'   C  CH2   0  -0.460  65.6906  34.5656  22.8270
 TS4  C7'   C  CH2   0  -0.280  66.7038  33.5038  23.2348
 TS4  N3'   N  NH2   0  -0.786  67.9106  33.5579  22.4178
 TS4  N1T   N  NH1   0  -0.596  61.6174  37.0760  23.5653
 TS4  C1T   C  CH2   0  -0.303  61.9698  35.9362  22.7408
 TS4  C2T   C  CH2   0  -0.441  60.8516  35.5400  21.7874
 TS4  C3T   C  CH2   0  -0.295  60.4798  36.6378  20.7971
 TS4  N2T   N  NH1   0  -0.599  59.3982  36.2497  19.9019
 TS4  C4T   C  CH2   0  -0.284  59.8049  35.9759  18.5343
 TS4  C5T   C  CH2   0  -0.450  60.5907  34.6764  18.4076
 TS4  C6T   C  CH2   0  -0.428  60.8678  34.2302  16.9710
 TS4  C7T   C  CH2   0  -0.301  62.0738  34.8593  16.2857
 TS4  N3T   N  NH2   0  -0.805  61.9301  36.2896  16.0395
 TS4  HN11  H  HNH2  0   0.379  68.1777  32.8163  20.3759
 TS4  HN12  H  HNH2  0   0.347  69.0404  31.7384  19.5137
 TS4  HA1   H  HCH1  0   0.243  70.1041  33.8345  19.1918
 TS4  HO2   H  HOH1  0   0.479  70.5185  33.5562  15.8913
 TS4  HB11  H  HCH2  0   0.243  67.2155  34.6157  18.8186
 TS4  HB12  H  HCH2  0   0.272  68.3468  35.1787  20.0183
 TS4  HG11  H  HCH2  0   0.288  68.3315  37.0157  18.6345
 TS4  HG12  H  HCH2  0   0.274  69.7133  36.1762  17.9681
 TS4  HN2   H  HNH1  0   0.418  66.1845  36.0109  17.6940
 TS4  HA2   H  HCH1  0   0.292  64.7447  36.5710  16.1851
 TS4  HB21  H  HCH2  0   0.303  66.9083  37.3864  14.2012
 TS4  HB22  H  HCH2  0   0.302  65.1836  37.7208  14.1416
 TS4  HN3   H  HNH1  0   0.430  66.6070  33.9546  15.9659
 TS4  HA31  H  HCH2  0   0.280  65.7312  32.8932  13.4155
 TS4  HA32  H  HCH2  0   0.289  66.5173  32.0434  14.7376
 TS4  HN4   H  HNH1  0   0.415  62.5384  38.9600  21.4106
 TS4  HA41  H  HCH2  0   0.283  64.2984  37.4725  23.2319
 TS4  HA42  H  HCH2  0   0.278  64.1773  39.1996  23.5470
 TS4  HA5   H  HCH1  0   0.324  63.4692  37.8688  18.9706
 TS4  HN5   H  HNH1  0   0.415  62.0859  39.6156  18.8866
 TS4  HB51  H  HCH2  0   0.291  65.8256  39.8069  18.8459
 TS4  HB52  H  HCH2  0   0.289  65.7975  38.0971  18.4138
 TS4  HA6   H  HCH1  0   0.250  62.5685  41.4143  22.3668
 TS4  HO7   H  HOH1  0   0.484  59.5911  39.9550  21.6838
 TS4  HN61  H  HNH2  0   0.354  62.7803  43.6373  23.3013
 TS4  HN62  H  HNH2  0   0.352  61.8283  42.7260  24.2341
 TS4  HB61  H  HCH2  0   0.257  61.2173  43.6585  20.7945
 TS4  HB62  H  HCH2  0   0.255  62.9447  43.5022  21.0182
 TS4  HG61  H  HCH2  0   0.264  61.1627  41.5577  19.4641
 TS4  HG62  H  HCH2  0   0.290  62.3062  42.7066  18.8262
 TS4  HN1'  H  HNH1  0   0.390  63.2857  31.3181  16.3170
 TS4  H1'1  H  HCH2  0   0.245  66.0051  31.0280  16.8819
 TS4  H1'2  H  HCH2  0   0.231  65.5923  32.6587  17.3982
 TS4  H2'1  H  HCH2  0   0.236  64.0774  30.1720  18.2680
 TS4  H2'2  H  HCH2  0   0.246  65.3678  30.9296  19.1686
 TS4  HN2'  H  HNH1  0   0.356  63.4511  34.0435  19.5800
 TS4  H3'1  H  HCH2  0   0.240  62.7694  32.3312  18.3760
 TS4  H3'2  H  HCH2  0   0.209  63.0294  31.5474  19.9174
 TS4  H4'1  H  HCH2  0   0.185  63.9996  32.8381  21.6296
 TS4  H4'2  H  HCH2  0   0.221  65.5396  32.4731  20.8658
 TS4  H5'1  H  HCH2  0   0.237  66.1203  34.8382  20.7289
 TS4  H5'2  H  HCH2  0   0.229  64.5163  35.3153  21.2063
 TS4  H6'1  H  HCH2  0   0.225  66.0907  35.5564  23.0676
 TS4  H6'2  H  HCH2  0   0.224  64.8024  34.4436  23.4547
 TS4  H7'1  H  HCH2  0   0.207  66.9103  33.6242  24.3064
 TS4  H7'2  H  HCH2  0   0.219  66.2640  32.5098  23.1223
 TS4  HN31  H  HNH2  0   0.354  68.5866  32.8902  22.7671
 TS4  HN32  H  HNH2  0   0.347  68.3454  34.4677  22.5178
 TS4  HN1   H  HNH1  0   0.391  60.7556  36.9945  24.0879
 TS4  H1T1  H  HCH2  0   0.256  62.8622  36.1725  22.1679
 TS4  H1T2  H  HCH2  0   0.254  62.2219  35.0854  23.3802
 TS4  H2T1  H  HCH2  0   0.236  61.1766  34.6441  21.2525
 TS4  H2T2  H  HCH2  0   0.226  59.9627  35.2513  22.3564
 TS4  H3T1  H  HCH2  0   0.228  60.1689  37.5201  21.3599
 TS4  H3T2  H  HCH2  0   0.206  61.3752  36.9393  20.2334
 TS4  H2N   H  HNH1  0   0.348  58.7066  36.9851  19.8817
 TS4  H4T1  H  HCH2  0   0.218  58.8960  35.8911  17.9318
 TS4  H4T2  H  HCH2  0   0.190  60.3814  36.8080  18.1049
 TS4  H5T1  H  HCH2  0   0.219  61.5409  34.7598  18.9476
 TS4  H5T2  H  HCH2  0   0.220  60.0202  33.8973  18.9211
 TS4  H6T1  H  HCH2  0   0.225  61.0364  33.1493  16.9741
 TS4  H6T2  H  HCH2  0   0.214  59.9780  34.3942  16.3540
 TS4  H7T1  H  HCH2  0   0.186  62.9768  34.6101  16.8636
 TS4  H7T2  H  HCH2  0   0.223  62.1964  34.3721  15.3166
 TS4  HNT1  H  HNH2  0   0.345  62.5888  36.5768  15.3271
 TS4  HNT2  H  HNH2  0   0.346  62.1745  36.8164  16.8683
 TS4  N4    N  NH1   0  -0.654  63.4242  38.5663  21.6896
 TS4  CG6   C  CH2   0  -0.581  62.1084  42.0544  19.6823

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
 TS4  N1   CA1   single  1.450  0.020  1.450
 TS4  N1   HN11  single  0.890  0.020  1.040
 TS4  N1   HN12  single  0.890  0.020  1.040
 TS4  CA1  C1    single  1.517  0.020  1.517
 TS4  CA1  CB1   single  1.534  0.020  1.534
 TS4  CA1  HA1   single  0.970  0.020  1.090
 TS4  C1   OE1   double  1.207  0.020  1.207
 TS4  C1   OE2   single  1.324  0.020  1.324
 TS4  OE2  HO2   single  0.850  0.020  0.980
 TS4  CB1  CG1   single  1.532  0.020  1.532
 TS4  CB1  HB11  single  0.970  0.020  1.090
 TS4  CB1  HB12  single  0.970  0.020  1.090
 TS4  CG1  CD1   single  1.519  0.020  1.519
 TS4  CG1  HG11  single  0.970  0.020  1.090
 TS4  CG1  HG12  single  0.970  0.020  1.090
 TS4  CD1  O1    double  1.218  0.020  1.218
 TS4  CD1  N2    single  1.356  0.020  1.356
 TS4  N2   CA2   single  1.440  0.020  1.440
 TS4  N2   HN2   single  0.860  0.020  1.020
 TS4  CA2  C2    single  1.532  0.020  1.532
 TS4  CA2  CB2   single  1.527  0.020  1.527
 TS4  CA2  HA2   single  0.970  0.020  1.090
 TS4  C2   O2    double  1.222  0.020  1.222
 TS4  C2   N3    single  1.337  0.020  1.337
 TS4  CB2  SG2   single  1.813  0.020  1.813
 TS4  CB2  HB21  single  0.970  0.020  1.090
 TS4  CB2  HB22  single  0.970  0.020  1.090
 TS4  SG2  SG5   single  2.058  0.020  2.058
 TS4  N3   CA3   single  1.442  0.020  1.442
 TS4  N3   HN3   single  0.860  0.020  1.020
 TS4  CA3  C3    single  1.527  0.020  1.527
 TS4  CA3  HA31  single  0.970  0.020  1.090
 TS4  CA3  HA32  single  0.970  0.020  1.090
 TS4  C3   O3    double  1.223  0.020  1.223
 TS4  C3   N1'   single  1.345  0.020  1.345
 TS4  N4   CA4   single  1.445  0.020  1.445
 TS4  N4   C5    single  1.342  0.020  1.342
 TS4  N4   HN4   single  0.860  0.020  1.020
 TS4  CA4  C4    single  1.524  0.020  1.524
 TS4  CA4  HA41  single  0.970  0.020  1.090
 TS4  CA4  HA42  single  0.970  0.020  1.090
 TS4  C4   O4    double  1.223  0.020  1.223
 TS4  C4   N1T   single  1.343  0.020  1.343
 TS4  C5   O5    double  1.219  0.020  1.219
 TS4  C5   CA5   single  1.537  0.020  1.537
 TS4  CA5  N5    single  1.445  0.020  1.445
 TS4  CA5  CB5   single  1.524  0.020  1.524
 TS4  CA5  HA5   single  0.970  0.020  1.090
 TS4  N5   CD6   single  1.352  0.020  1.352
 TS4  N5   HN5   single  0.860  0.020  1.020
 TS4  CB5  SG5   single  1.827  0.020  1.827
 TS4  CB5  HB51  single  0.970  0.020  1.090
 TS4  CB5  HB52  single  0.970  0.020  1.090
 TS4  CA6  C6    single  1.515  0.020  1.515
 TS4  CA6  N6    single  1.449  0.020  1.449
 TS4  CA6  CB6   single  1.539  0.020  1.539
 TS4  CA6  HA6   single  0.970  0.020  1.090
 TS4  C6   OE6   double  1.202  0.020  1.202
 TS4  C6   OE7   single  1.333  0.020  1.333
 TS4  OE7  HO7   single  0.850  0.020  0.980
 TS4  N6   HN61  single  0.890  0.020  1.040
 TS4  N6   HN62  single  0.890  0.020  1.040
 TS4  CB6  CG6   single  1.525  0.020  1.525
 TS4  CB6  HB61  single  0.970  0.020  1.090
 TS4  CB6  HB62  single  0.970  0.020  1.090
 TS4  CG6  CD6   single  1.511  0.020  1.511
 TS4  CG6  HG61  single  0.970  0.020  1.090
 TS4  CG6  HG62  single  0.970  0.020  1.090
 TS4  CD6  O6    double  1.221  0.020  1.221
 TS4  N1'  C1'   single  1.455  0.020  1.455
 TS4  N1'  HN1'  single  0.860  0.020  1.020
 TS4  C1'  C2'   single  1.520  0.020  1.520
 TS4  C1'  H1'1  single  0.970  0.020  1.090
 TS4  C1'  H1'2  single  0.970  0.020  1.090
 TS4  C2'  C3'   single  1.527  0.020  1.527
 TS4  C2'  H2'1  single  0.970  0.020  1.090
 TS4  C2'  H2'2  single  0.970  0.020  1.090
 TS4  N2'  C3'   single  1.452  0.020  1.452
 TS4  N2'  C4'   single  1.452  0.020  1.452
 TS4  N2'  HN2'  single  0.890  0.020  1.040
 TS4  C3'  H3'1  single  0.970  0.020  1.090
 TS4  C3'  H3'2  single  0.970  0.020  1.090
 TS4  C4'  C5'   single  1.518  0.020  1.518
 TS4  C4'  H4'1  single  0.970  0.020  1.090
 TS4  C4'  H4'2  single  0.970  0.020  1.090
 TS4  C5'  C6'   single  1.524  0.020  1.524
 TS4  C5'  H5'1  single  0.970  0.020  1.090
 TS4  C5'  H5'2  single  0.970  0.020  1.090
 TS4  C6'  C7'   single  1.523  0.020  1.523
 TS4  C6'  H6'1  single  0.970  0.020  1.090
 TS4  C6'  H6'2  single  0.970  0.020  1.090
 TS4  C7'  N3'   single  1.458  0.020  1.458
 TS4  C7'  H7'1  single  0.970  0.020  1.090
 TS4  C7'  H7'2  single  0.970  0.020  1.090
 TS4  N3'  HN31  single  0.890  0.020  1.040
 TS4  N3'  HN32  single  0.890  0.020  1.040
 TS4  N1T  C1T   single  1.450  0.020  1.450
 TS4  N1T  HN1   single  0.860  0.020  1.020
 TS4  C1T  C2T   single  1.522  0.020  1.522
 TS4  C1T  H1T1  single  0.970  0.020  1.090
 TS4  C1T  H1T2  single  0.970  0.020  1.090
 TS4  C2T  C3T   single  1.524  0.020  1.524
 TS4  C2T  H2T1  single  0.970  0.020  1.090
 TS4  C2T  H2T2  single  0.970  0.020  1.090
 TS4  C3T  N2T   single  1.457  0.020  1.457
 TS4  C3T  H3T1  single  0.970  0.020  1.090
 TS4  C3T  H3T2  single  0.970  0.020  1.090
 TS4  N2T  C4T   single  1.453  0.020  1.453
 TS4  N2T  H2N   single  0.890  0.020  1.040
 TS4  C4T  C5T   single  1.524  0.020  1.524
 TS4  C4T  H4T1  single  0.970  0.020  1.090
 TS4  C4T  H4T2  single  0.970  0.020  1.090
 TS4  C5T  C6T   single  1.530  0.020  1.530
 TS4  C5T  H5T1  single  0.970  0.020  1.090
 TS4  C5T  H5T2  single  0.970  0.020  1.090
 TS4  C6T  C7T   single  1.523  0.020  1.523
 TS4  C6T  H6T1  single  0.970  0.020  1.090
 TS4  C6T  H6T2  single  0.970  0.020  1.090
 TS4  C7T  N3T   single  1.458  0.020  1.458
 TS4  C7T  H7T1  single  0.970  0.020  1.090
 TS4  C7T  H7T2  single  0.970  0.020  1.090
 TS4  N3T  HNT1  single  0.890  0.020  1.040
 TS4  N3T  HNT2  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
 TS4  HN12  N1   HN11  106.33  3.000
 TS4  HN12  N1   CA1   110.09  3.000
 TS4  HN11  N1   CA1   108.42  3.000
 TS4  HA1   CA1  CB1   107.73  3.000
 TS4  HA1   CA1  C1    107.57  3.000
 TS4  CB1   CA1  C1    109.84  3.000
 TS4  HA1   CA1  N1    113.71  3.000
 TS4  CB1   CA1  N1    108.04  3.000
 TS4  C1    CA1  N1    109.90  3.000
 TS4  OE2   C1   OE1   123.04  3.000
 TS4  OE2   C1   CA1   112.27  3.000
 TS4  OE1   C1   CA1   124.67  3.000
 TS4  HO2   OE2  C1    110.17  3.000
 TS4  HB12  CB1  HB11  105.93  3.000
 TS4  HB12  CB1  CG1   108.77  3.000
 TS4  HB11  CB1  CG1   111.19  3.000
 TS4  HB12  CB1  CA1   106.60  3.000
 TS4  HB11  CB1  CA1   107.24  3.000
 TS4  CG1   CB1  CA1   116.52  3.000
 TS4  HG12  CG1  HG11  106.42  3.000
 TS4  HG12  CG1  CD1   108.61  3.000
 TS4  HG11  CG1  CD1   106.41  3.000
 TS4  HG12  CG1  CB1   111.19  3.000
 TS4  HG11  CG1  CB1   108.28  3.000
 TS4  CD1   CG1  CB1   115.45  3.000
 TS4  N2    CD1  O1    122.84  3.000
 TS4  N2    CD1  CG1   113.78  3.000
 TS4  O1    CD1  CG1   123.36  3.000
 TS4  HN2   N2   CA2   115.09  3.000
 TS4  HN2   N2   CD1   117.62  3.000
 TS4  CA2   N2   CD1   126.82  3.000
 TS4  HA2   CA2  CB2   106.29  3.000
 TS4  HA2   CA2  C2    104.30  3.000
 TS4  CB2   CA2  C2    109.31  3.000
 TS4  HA2   CA2  N2    104.71  3.000
 TS4  CB2   CA2  N2    115.81  3.000
 TS4  C2    CA2  N2    115.24  3.000
 TS4  N3    C2   O2    123.55  3.000
 TS4  N3    C2   CA2   116.64  3.000
 TS4  O2    C2   CA2   119.77  3.000
 TS4  HB22  CB2  HB21  107.64  3.000
 TS4  HB22  CB2  SG2   108.77  3.000
 TS4  HB21  CB2  SG2   103.95  3.000
 TS4  HB22  CB2  CA2   108.73  3.000
 TS4  HB21  CB2  CA2   112.26  3.000
 TS4  SG2   CB2  CA2   115.17  3.000
 TS4  SG5   SG2  CB2   103.31  3.000
 TS4  HN3   N3   CA3   117.82  3.000
 TS4  HN3   N3   C2    119.81  3.000
 TS4  CA3   N3   C2    122.37  3.000
 TS4  HA32  CA3  HA31  107.45  3.000
 TS4  HA32  CA3  C3    110.21  3.000
 TS4  HA31  CA3  C3    107.67  3.000
 TS4  HA32  CA3  N3    107.86  3.000
 TS4  HA31  CA3  N3    110.40  3.000
 TS4  C3    CA3  N3    113.10  3.000
 TS4  N1'   C3   O3    122.24  3.000
 TS4  N1'   C3   CA3   116.91  3.000
 TS4  O3    C3   CA3   120.85  3.000
 TS4  HA42  CA4  HA41  107.39  3.000
 TS4  HA42  CA4  C4    107.41  3.000
 TS4  HA41  CA4  C4    110.58  3.000
 TS4  HA42  CA4  N4    111.15  3.000
 TS4  HA41  CA4  N4    109.58  3.000
 TS4  C4    CA4  N4    110.65  3.000
 TS4  N1T   C4   O4    122.23  3.000
 TS4  N1T   C4   CA4   117.47  3.000
 TS4  O4    C4   CA4   120.30  3.000
 TS4  CA5   C5   O5    121.60  3.000
 TS4  CA5   C5   N4    114.91  3.000
 TS4  O5    C5   N4    123.37  3.000
 TS4  HA5   CA5  CB5   108.05  3.000
 TS4  HA5   CA5  N5    105.89  3.000
 TS4  CB5   CA5  N5    113.98  3.000
 TS4  HA5   CA5  C5    106.35  3.000
 TS4  CB5   CA5  C5    110.06  3.000
 TS4  N5    CA5  C5    112.05  3.000
 TS4  HN5   N5   CD6   119.79  3.000
 TS4  HN5   N5   CA5   118.35  3.000
 TS4  CD6   N5   CA5   121.75  3.000
 TS4  HB52  CB5  HB51  108.60  3.000
 TS4  HB52  CB5  SG5   108.73  3.000
 TS4  HB51  CB5  SG5   109.01  3.000
 TS4  HB52  CB5  CA5   109.67  3.000
 TS4  HB51  CB5  CA5   111.81  3.000
 TS4  SG5   CB5  CA5   108.97  3.000
 TS4  CB5   SG5  SG2   101.04  3.000
 TS4  HA6   CA6  CB6   108.85  3.000
 TS4  HA6   CA6  N6    112.99  3.000
 TS4  CB6   CA6  N6    108.29  3.000
 TS4  HA6   CA6  C6    107.67  3.000
 TS4  CB6   CA6  C6    109.94  3.000
 TS4  N6    CA6  C6    109.09  3.000
 TS4  OE7   C6   OE6   123.02  3.000
 TS4  OE7   C6   CA6   111.54  3.000
 TS4  OE6   C6   CA6   125.43  3.000
 TS4  HO7   OE7  C6    110.22  3.000
 TS4  HN62  N6   HN61  105.75  3.000
 TS4  HN62  N6   CA6   110.14  3.000
 TS4  HN61  N6   CA6   108.65  3.000
 TS4  HB62  CB6  HB61  106.41  3.000
 TS4  HB62  CB6  CG6   108.58  3.000
 TS4  HB61  CB6  CG6   109.02  3.000
 TS4  HB62  CB6  CA6   106.89  3.000
 TS4  HB61  CB6  CA6   108.79  3.000
 TS4  CG6   CB6  CA6   116.67  3.000
 TS4  O6    CD6  CG6   122.34  3.000
 TS4  O6    CD6  N5    121.44  3.000
 TS4  CG6   CD6  N5    116.22  3.000
 TS4  HN1'  N1'  C1'   116.71  3.000
 TS4  HN1'  N1'  C3    114.47  3.000
 TS4  C1'   N1'  C3    127.85  3.000
 TS4  H1'2  C1'  H1'1  107.46  3.000
 TS4  H1'2  C1'  C2'   108.18  3.000
 TS4  H1'1  C1'  C2'   109.48  3.000
 TS4  H1'2  C1'  N1'   110.83  3.000
 TS4  H1'1  C1'  N1'   110.31  3.000
 TS4  C2'   C1'  N1'   110.50  3.000
 TS4  H2'2  C2'  H2'1  106.04  3.000
 TS4  H2'2  C2'  C3'   109.82  3.000
 TS4  H2'1  C2'  C3'   109.22  3.000
 TS4  H2'2  C2'  C1'   107.84  3.000
 TS4  H2'1  C2'  C1'   109.84  3.000
 TS4  C3'   C2'  C1'   113.79  3.000
 TS4  HN2'  N2'  C4'   108.40  3.000
 TS4  HN2'  N2'  C3'   108.93  3.000
 TS4  C4'   N2'  C3'   113.31  3.000
 TS4  H3'2  C3'  H3'1  105.75  3.000
 TS4  H3'2  C3'  N2'   111.97  3.000
 TS4  H3'1  C3'  N2'   108.33  3.000
 TS4  H3'2  C3'  C2'   108.65  3.000
 TS4  H3'1  C3'  C2'   109.50  3.000
 TS4  N2'   C3'  C2'   112.41  3.000
 TS4  H4'2  C4'  H4'1  106.22  3.000
 TS4  H4'2  C4'  C5'   109.56  3.000
 TS4  H4'1  C4'  C5'   109.37  3.000
 TS4  H4'2  C4'  N2'   108.67  3.000
 TS4  H4'1  C4'  N2'   111.74  3.000
 TS4  C5'   C4'  N2'   111.15  3.000
 TS4  H5'2  C5'  H5'1  105.64  3.000
 TS4  H5'2  C5'  C6'   108.34  3.000
 TS4  H5'1  C5'  C6'   110.29  3.000
 TS4  H5'2  C5'  C4'   108.83  3.000
 TS4  H5'1  C5'  C4'   109.59  3.000
 TS4  C6'   C5'  C4'   113.81  3.000
 TS4  H6'2  C6'  H6'1  105.75  3.000
 TS4  H6'2  C6'  C7'   107.97  3.000
 TS4  H6'1  C6'  C7'   109.20  3.000
 TS4  H6'2  C6'  C5'   109.42  3.000
 TS4  H6'1  C6'  C5'   108.71  3.000
 TS4  C7'   C6'  C5'   115.37  3.000
 TS4  H7'2  C7'  H7'1  106.01  3.000
 TS4  H7'2  C7'  N3'   108.00  3.000
 TS4  H7'1  C7'  N3'   112.77  3.000
 TS4  H7'2  C7'  C6'   109.81  3.000
 TS4  H7'1  C7'  C6'   108.06  3.000
 TS4  N3'   C7'  C6'   112.00  3.000
 TS4  HN32  N3'  HN31  105.75  3.000
 TS4  HN32  N3'  C7'   109.46  3.000
 TS4  HN31  N3'  C7'   109.56  3.000
 TS4  HN1   N1T  C1T   115.95  3.000
 TS4  HN1   N1T  C4    114.80  3.000
 TS4  C1T   N1T  C4    128.85  3.000
 TS4  H1T2  C1T  H1T1  106.75  3.000
 TS4  H1T2  C1T  C2T   109.46  3.000
 TS4  H1T1  C1T  C2T   109.25  3.000
 TS4  H1T2  C1T  N1T   109.57  3.000
 TS4  H1T1  C1T  N1T   109.18  3.000
 TS4  C2T   C1T  N1T   112.47  3.000
 TS4  H2T2  C2T  H2T1  106.25  3.000
 TS4  H2T2  C2T  C3T   109.25  3.000
 TS4  H2T1  C2T  C3T   110.17  3.000
 TS4  H2T2  C2T  C1T   109.86  3.000
 TS4  H2T1  C2T  C1T   107.55  3.000
 TS4  C3T   C2T  C1T   113.50  3.000
 TS4  H3T2  C3T  H3T1  105.93  3.000
 TS4  H3T2  C3T  N2T   111.25  3.000
 TS4  H3T1  C3T  N2T   108.70  3.000
 TS4  H3T2  C3T  C2T   109.37  3.000
 TS4  H3T1  C3T  C2T   108.45  3.000
 TS4  N2T   C3T  C2T   112.86  3.000
 TS4  H2N   N2T  C4T   108.07  3.000
 TS4  H2N   N2T  C3T   109.08  3.000
 TS4  C4T   N2T  C3T   114.88  3.000
 TS4  H4T2  C4T  H4T1  106.21  3.000
 TS4  H4T2  C4T  C5T   110.03  3.000
 TS4  H4T1  C4T  C5T   108.46  3.000
 TS4  H4T2  C4T  N2T   111.82  3.000
 TS4  H4T1  C4T  N2T   107.49  3.000
 TS4  C5T   C4T  N2T   112.54  3.000
 TS4  H5T2  C5T  H5T1  105.97  3.000
 TS4  H5T2  C5T  C6T   109.13  3.000
 TS4  H5T1  C5T  C6T   109.14  3.000
 TS4  H5T2  C5T  C4T   107.42  3.000
 TS4  H5T1  C5T  C4T   109.95  3.000
 TS4  C6T   C5T  C4T   114.85  3.000
 TS4  H6T2  C6T  H6T1  105.95  3.000
 TS4  H6T2  C6T  C7T   109.15  3.000
 TS4  H6T1  C6T  C7T   106.70  3.000
 TS4  H6T2  C6T  C5T   109.77  3.000
 TS4  H6T1  C6T  C5T   108.26  3.000
 TS4  C7T   C6T  C5T   116.45  3.000
 TS4  H7T2  C7T  H7T1  105.84  3.000
 TS4  H7T2  C7T  N3T   107.40  3.000
 TS4  H7T1  C7T  N3T   113.05  3.000
 TS4  H7T2  C7T  C6T   107.70  3.000
 TS4  H7T1  C7T  C6T   108.65  3.000
 TS4  N3T   C7T  C6T   113.76  3.000
 TS4  HNT2  N3T  HNT1  105.76  3.000
 TS4  HNT2  N3T  C7T   110.39  3.000
 TS4  HNT1  N3T  C7T   109.45  3.000
 TS4  HN4   N4   C5    118.74  3.000
 TS4  HN4   N4   CA4   118.17  3.000
 TS4  C5    N4   CA4   122.15  3.000
 TS4  HG62  CG6  HG61  105.77  3.000
 TS4  HG62  CG6  CD6   107.18  3.000
 TS4  HG61  CG6  CD6   111.30  3.000
 TS4  HG62  CG6  CB6   107.92  3.000
 TS4  HG61  CG6  CB6   111.97  3.000
 TS4  CD6   CG6  CB6   112.31  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
 TS4  CONST_01  CA2   N2   CD1  CG1   180.00   0.0  0
 TS4  CONST_02  CA2   N2   CD1  O1      0.00   0.0  0
 TS4  CONST_03  CA3   N3   C2   CA2   180.00   0.0  0
 TS4  CONST_04  CA3   N3   C2   O2      0.00   0.0  0
 TS4  CONST_05  C1'   N1'  C3   CA3     0.00   0.0  0
 TS4  CONST_06  C1'   N1'  C3   O3    180.00   0.0  0
 TS4  CONST_07  O5    C5   N4   CA4     0.00   0.0  0
 TS4  CONST_08  CA5   C5   N4   CA4   180.00   0.0  0
 TS4  CONST_09  C1T   N1T  C4   CA4     0.00   0.0  0
 TS4  CONST_10  C1T   N1T  C4   O4    180.00   0.0  0
 TS4  CONST_11  CG6   CD6  N5   CA5   180.00   0.0  0
 TS4  CONST_12  O6    CD6  N5   CA5     0.00   0.0  0
 TS4  CONST_13  HN2   N2   CD1  CG1     0.00   0.0  0
 TS4  CONST_14  HN2   N2   CD1  O1    180.00   0.0  0
 TS4  CONST_15  HN3   N3   C2   CA2     0.00   0.0  0
 TS4  CONST_16  HN3   N3   C2   O2    180.00   0.0  0
 TS4  CONST_17  HN1'  N1'  C3   CA3   180.00   0.0  0
 TS4  CONST_18  HN1'  N1'  C3   O3      0.00   0.0  0
 TS4  CONST_19  HN1   N1T  C4   CA4   180.00   0.0  0
 TS4  CONST_20  HN1   N1T  C4   O4      0.00   0.0  0
 TS4  CONST_21  HN4   N4   C5   O5    180.00   0.0  0
 TS4  CONST_22  HN4   N4   C5   CA5     0.00   0.0  0
 TS4  CONST_23  HN5   N5   CD6  CG6     0.00   0.0  0
 TS4  CONST_24  HN5   N5   CD6  O6    180.00   0.0  0
 TS4  CONST_25  HO2   OE2  C1   CA1   180.00   0.0  0
 TS4  CONST_26  HO2   OE2  C1   OE1     0.00   0.0  0
 TS4  CONST_27  HO7   OE7  C6   CA6   180.00   0.0  0
 TS4  CONST_28  HO7   OE7  C6   OE6     0.00   0.0  0
 TS4  Var_01    CD1   CG1  CB1  CA1    87.94  30.0  3
 TS4  Var_02    O1    CD1  CG1  CB1  -126.36  30.0  3
 TS4  Var_03    N2    CD1  CG1  CB1    55.42  30.0  3
 TS4  Var_04    SG5   SG2  CB2  CA2   -59.71  30.0  3
 TS4  Var_05    C3    CA3  N3   C2    -77.03  30.0  3
 TS4  Var_06    CB5   SG5  SG2  CB2   106.26  30.0  3
 TS4  Var_07    CA5   CB5  SG5  SG2  -162.32  30.0  2
 TS4  Var_08    O3    C3   CA3  N3    116.70  30.0  3
 TS4  Var_09    N1'   C3   CA3  N3    -63.28  30.0  3
 TS4  Var_10    C2'   C1'  N1'  C3   -177.25  30.0  3
 TS4  Var_11    O4    C4   CA4  N4   -112.85  30.0  3
 TS4  Var_12    N1T   C4   CA4  N4     66.55  30.0  3
 TS4  Var_13    C5    N4   CA4  C4   -165.80  30.0  2
 TS4  Var_14    C2T   C1T  N1T  C4   -133.93  30.0  3
 TS4  Var_15    CB6   CG6  CD6  N5    140.89  30.0  1
 TS4  Var_16    CD6   CG6  CB6  CA6   -59.26  30.0  3
 TS4  Var_17    O6    CD6  CG6  CB6   -38.54  30.0  3
 TS4  Var_18    C3'   C2'  C1'  N1'   -67.80  30.0  3
 TS4  Var_19    N2'   C3'  C2'  C1'   -64.87  30.0  3
 TS4  Var_20    C4'   N2'  C3'  C2'   -84.78  30.0  2
 TS4  Var_21    C6'   C5'  C4'  N2'   170.38  30.0  3
 TS4  Var_22    C5'   C4'  N2'  C3'  -176.58  30.0  3
 TS4  Var_23    C7'   C6'  C5'  C4'    55.82  30.0  3
 TS4  Var_24    N3'   C7'  C6'  C5'    55.31  30.0  3
 TS4  Var_25    C3T   C2T  C1T  N1T    61.20  30.0  3
 TS4  Var_26    N2T   C3T  C2T  C1T  -179.33  30.0  3
 TS4  Var_27    C4T   N2T  C3T  C2T  -106.98  30.0  3
 TS4  Var_28    C5T   C4T  N2T  C3T    71.49  30.0  3
 TS4  Var_29    C6T   C5T  C4T  N2T   171.41  30.0  3
 TS4  Var_30    C7T   C6T  C5T  C4T    83.38  30.0  3
 TS4  Var_31    N3T   C7T  C6T  C5T   -66.64  30.0  3
 TS4  Var_32    HG11  CG1  CB1  CA1  -152.94  30.0  3
 TS4  Var_33    HG12  CG1  CB1  CA1   -36.36  30.0  3
 TS4  Var_34    HB11  CB1  CG1  CD1   -35.34  30.0  1
 TS4  Var_35    HB12  CB1  CG1  CD1  -151.61  30.0  1
 TS4  Var_36    HG11  CG1  CD1  O1    113.49  30.0  1
 TS4  Var_37    HG12  CG1  CD1  O1     -0.72  30.0  1
 TS4  Var_38    HG11  CG1  CD1  N2    -64.73  30.0  1
 TS4  Var_39    HG12  CG1  CD1  N2   -178.94  30.0  1
 TS4  Var_40    HA31  CA3  N3   C2     43.68  30.0  3
 TS4  Var_41    HA32  CA3  N3   C2    160.82  30.0  3
 TS4  Var_42    HB51  CB5  SG5  SG2    75.41  30.0  2
 TS4  Var_43    HB52  CB5  SG5  SG2   -42.82  30.0  2
 TS4  Var_44    HN3   N3   CA3  C3    103.12  30.0  2
 TS4  Var_45    H1'1  C1'  N1'  C3    -56.05  30.0  3
 TS4  Var_46    H1'2  C1'  N1'  C3     62.84  30.0  3
 TS4  Var_47    HA31  CA3  C3   O3     -5.56  30.0  1
 TS4  Var_48    HA32  CA3  C3   O3   -122.47  30.0  1
 TS4  Var_49    HN4   N4   CA4  C4     25.43  30.0  2
 TS4  Var_50    H1T1  C1T  N1T  C4    -12.50  30.0  3
 TS4  Var_51    H1T2  C1T  N1T  C4    104.09  30.0  3
 TS4  Var_52    HA41  CA4  C4   O4    125.54  30.0  1
 TS4  Var_53    HA42  CA4  C4   O4      8.64  30.0  1
 TS4  Var_54    HA41  CA4  N4   C5    -43.61  30.0  3
 TS4  Var_55    HA42  CA4  N4   C5     74.94  30.0  3
 TS4  Var_56    HG61  CG6  CD6  N5     14.45  30.0  1
 TS4  Var_57    HG62  CG6  CD6  N5   -100.75  30.0  1
 TS4  Var_58    HB21  CB2  SG2  SG5   177.05  30.0  2
 TS4  Var_59    HB22  CB2  SG2  SG5    62.59  30.0  2
 TS4  Var_60    HG61  CG6  CB6  CA6    66.81  30.0  3
 TS4  Var_61    HG62  CG6  CB6  CA6  -177.18  30.0  3
 TS4  Var_62    HB61  CB6  CG6  CD6   177.07  30.0  1
 TS4  Var_63    HB62  CB6  CG6  CD6    61.52  30.0  1
 TS4  Var_64    HG61  CG6  CD6  O6   -164.99  30.0  1
 TS4  Var_65    HG62  CG6  CD6  O6     79.81  30.0  1
 TS4  Var_66    HA31  CA3  C3   N1'   174.47  30.0  1
 TS4  Var_67    HA32  CA3  C3   N1'    57.55  30.0  1
 TS4  Var_68    H2'1  C2'  C1'  N1'    54.99  30.0  3
 TS4  Var_69    H2'2  C2'  C1'  N1'   170.13  30.0  3
 TS4  Var_70    H3'1  C3'  C2'  C1'    55.58  30.0  3
 TS4  Var_71    H3'2  C3'  C2'  C1'   170.64  30.0  3
 TS4  Var_72    HN1'  N1'  C1'  C2'    -9.16  30.0  1
 TS4  Var_73    HN2'  N2'  C3'  C2'   154.48  30.0  2
 TS4  Var_74    H2'1  C2'  C3'  N2'   171.99  30.0  2
 TS4  Var_75    H2'2  C2'  C3'  N2'    56.10  30.0  2
 TS4  Var_76    H5'1  C5'  C4'  N2'   -65.61  30.0  3
 TS4  Var_77    H5'2  C5'  C4'  N2'    49.46  30.0  3
 TS4  Var_78    H1'1  C1'  C2'  C3'   170.51  30.0  1
 TS4  Var_79    H1'2  C1'  C2'  C3'    53.70  30.0  1
 TS4  Var_80    H4'1  C4'  N2'  C3'   -54.10  30.0  3
 TS4  Var_81    H4'2  C4'  N2'  C3'    62.78  30.0  3
 TS4  Var_82    H3'1  C3'  N2'  C4'   154.09  30.0  3
 TS4  Var_83    H3'2  C3'  N2'  C4'    37.85  30.0  3
 TS4  Var_84    H6'1  C6'  C5'  C4'   178.83  30.0  3
 TS4  Var_85    H6'2  C6'  C5'  C4'   -66.13  30.0  3
 TS4  Var_86    HN2'  N2'  C4'  C5'   -55.54  30.0  2
 TS4  Var_87    H7'1  C7'  C6'  C5'  -179.88  30.0  3
 TS4  Var_88    H7'2  C7'  C6'  C5'   -64.68  30.0  3
 TS4  Var_89    H4'1  C4'  C5'  C6'    46.53  30.0  1
 TS4  Var_90    H4'2  C4'  C5'  C6'   -69.52  30.0  1
 TS4  Var_91    HN31  N3'  C7'  C6'   175.41  30.0  3
 TS4  Var_92    HN32  N3'  C7'  C6'    59.88  30.0  3
 TS4  Var_93    H5'1  C5'  C6'  C7'   -67.81  30.0  2
 TS4  Var_94    H5'2  C5'  C6'  C7'   177.02  30.0  2
 TS4  Var_95    H6'1  C6'  C7'  N3'   -67.44  30.0  1
 TS4  Var_96    H6'2  C6'  C7'  N3'   178.04  30.0  1
 TS4  Var_97    HA41  CA4  C4   N1T   -55.06  30.0  1
 TS4  Var_98    HA42  CA4  C4   N1T  -171.95  30.0  1
 TS4  Var_99    H2T1  C2T  C1T  N1T  -176.67  30.0  3
 TS4  Var_100   H2T2  C2T  C1T  N1T   -61.44  30.0  3
 TS4  Var_101   H3T1  C3T  C2T  C1T   -58.83  30.0  3
 TS4  Var_102   H3T2  C3T  C2T  C1T    56.25  30.0  3
 TS4  Var_103   HN1   N1T  C1T  C2T    53.80  30.0  1
 TS4  Var_104   H2N   N2T  C3T  C2T   131.54  30.0  3
 TS4  Var_105   H1T1  C1T  C2T  C3T   -60.19  30.0  2
 TS4  Var_106   H1T2  C1T  C2T  C3T  -176.75  30.0  2
 TS4  Var_107   H4T1  C4T  N2T  C3T  -169.15  30.0  3
 TS4  Var_108   H4T2  C4T  N2T  C3T   -52.95  30.0  3
 TS4  Var_109   H2T1  C2T  C3T  N2T    60.01  30.0  1
 TS4  Var_110   H2T2  C2T  C3T  N2T   -56.35  30.0  1
 TS4  Var_111   H5T1  C5T  C4T  N2T   -65.05  30.0  3
 TS4  Var_112   H5T2  C5T  C4T  N2T    49.82  30.0  3
 TS4  Var_113   H3T1  C3T  N2T  C4T   132.67  30.0  2
 TS4  Var_114   H3T2  C3T  N2T  C4T    16.41  30.0  2
 TS4  Var_115   H6T1  C6T  C5T  C4T  -156.47  30.0  3
 TS4  Var_116   H6T2  C6T  C5T  C4T   -41.25  30.0  3
 TS4  Var_117   H2N   N2T  C4T  C5T  -166.48  30.0  1
 TS4  Var_118   H7T1  C7T  C6T  C5T    60.25  30.0  3
 TS4  Var_119   H7T2  C7T  C6T  C5T   174.46  30.0  3
 TS4  Var_120   H4T1  C4T  C5T  C6T    52.62  30.0  2
 TS4  Var_121   H4T2  C4T  C5T  C6T   -63.16  30.0  2
 TS4  Var_122   HNT1  N3T  C7T  C6T  -160.86  30.0  3
 TS4  Var_123   HNT2  N3T  C7T  C6T    83.13  30.0  3
 TS4  Var_124   H5T1  C5T  C6T  C7T   -40.59  30.0  1
 TS4  Var_125   H5T2  C5T  C6T  C7T  -155.97  30.0  1
 TS4  Var_126   H6T1  C6T  C7T  N3T   172.38  30.0  2
 TS4  Var_127   H6T2  C6T  C7T  N3T    58.31  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
 TS4  chir_01  CA1  N1  C1  CB1  negativ
 TS4  chir_02  CA2  N2  C2  CB2  positiv
 TS4  chir_03  CA5  N5  C5  CB5  positiv
 TS4  chir_04  CA6  N6  C6  CB6  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
 TS4  plan-1  CG1   0.020
 TS4  plan-1  CD1   0.020
 TS4  plan-1  O1    0.020
 TS4  plan-1  N2    0.020
 TS4  plan-1  CA2   0.020
 TS4  plan-1  HN2   0.020
 TS4  plan-2  CA1   0.020
 TS4  plan-2  C1    0.020
 TS4  plan-2  OE1   0.020
 TS4  plan-2  OE2   0.020
 TS4  plan-2  HO2   0.020
 TS4  plan-3  CA6   0.020
 TS4  plan-3  C6    0.020
 TS4  plan-3  OE6   0.020
 TS4  plan-3  OE7   0.020
 TS4  plan-3  HO7   0.020
 TS4  plan-4  CA2   0.020
 TS4  plan-4  C2    0.020
 TS4  plan-4  O2    0.020
 TS4  plan-4  N3    0.020
 TS4  plan-4  CA3   0.020
 TS4  plan-4  HN3   0.020
 TS4  plan-5  CA3   0.020
 TS4  plan-5  C3    0.020
 TS4  plan-5  O3    0.020
 TS4  plan-5  N1'   0.020
 TS4  plan-5  C1'   0.020
 TS4  plan-5  HN1'  0.020
 TS4  plan-6  CA4   0.020
 TS4  plan-6  C4    0.020
 TS4  plan-6  O4    0.020
 TS4  plan-6  N1T   0.020
 TS4  plan-6  C1T   0.020
 TS4  plan-6  HN1   0.020
 TS4  plan-7  CA4   0.020
 TS4  plan-7  C5    0.020
 TS4  plan-7  O5    0.020
 TS4  plan-7  CA5   0.020
 TS4  plan-7  HN4   0.020
 TS4  plan-7  N4    0.020
 TS4  plan-8  CA5   0.020
 TS4  plan-8  N5    0.020
 TS4  plan-8  CD6   0.020
 TS4  plan-8  O6    0.020
 TS4  plan-8  HN5   0.020
 TS4  plan-8  CG6   0.020

