# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version 1.18.1-3865-
#   - file written: Fri Jun  5 10:32:02 2020
#   Inital geometry file: a 335 line input string
#   Ligand name: "2-(5-{1-[1-(1,3-dimethyl-2,6-dioxo-2,3,6,7-tetrahydro-1H-purin-8-yl)-4,15-dioxo-8,11-dioxa-5,14-diazaicosan-20-yl]-3,3-dimethyl-6-sulfo-1,3-dihydro-2H-indol-2-ylidene}penta-1,3-dien-1-yl)-1-ethyl-3,3-dimethyl-3H-indolium-5-sulfonate"
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CC[N+]1=C(C=CC=CC=C2N(CCCCCC(=O)NCCOCCOCCNC(=O)CCCc3[nH]c4C(=O)N(C)C(=O)N(C)c4n3)c5cc(ccc5C2(C)C)[S](O)(=O)=O)C(C)(C)c6cc(ccc16)[S]([O-])(=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
 4TJ  4TJ  "2-(5-{1-[1-(1,3-dimethyl-2,6-dioxo-2,3,6,7-tetrahydro-1H-purin-8-yl)-4,15-dioxo-8,11-dioxa-5,14-diazaicosan-20-yl]-3,3-dimethyl-6-sulfo-1,3-dihydro-2H-indol-2-ylidene}penta-1,3-dien-1-yl)-1-ethyl-3,3-dimethyl-3H-indolium-5-sulfonate"
  ligand  137  72  .  2021-08-04  2021-08-04  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as OK
;

data_comp_4TJ
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
 4TJ  N1   N  NR6    0  -0.605  -14.3131   2.9853  -3.3519
 4TJ  N3   N  NR6    0  -0.596  -13.5488   3.8090  -1.2687
 4TJ  C4   C  CR56   0   0.444  -13.2839   2.5201  -0.9078
 4TJ  C5   C  CR56   0   0.106  -13.5302   1.4766  -1.7593
 4TJ  C6   C  CR6    0   0.537  -14.0705   1.6372  -3.0615
 4TJ  C8   C  CR5    0   0.518  -12.7049   0.7762   0.1386
 4TJ  C15  C  CH2    0  -0.424  -10.8436   0.2573   1.7362
 4TJ  C17  C  CH2    0  -0.577  -10.3646  -0.7280   2.7959
 4TJ  C21  C  CH2    0  -0.300   -6.7835  -1.0616   4.0034
 4TJ  C22  C  CH2    0  -0.166   -6.1909  -2.3644   4.4906
 4TJ  C24  C  CH2    0  -0.170   -5.6034  -4.5182   3.7636
 4TJ  C28  C  CH2    0  -0.337   -3.3741  -4.8881  -0.4019
 4TJ  O6   O  O      0  -0.470  -14.3087   0.7417  -3.8541
 4TJ  C1   C  CH3    0  -0.527  -14.8700   3.3258  -4.6556
 4TJ  N7   N  NR15   0  -0.669  -13.1445   0.3623  -1.0567
 4TJ  C14  C  CH2    0  -0.551  -12.2107  -0.1499   1.1908
 4TJ  C18  C  C      0   0.555   -9.0439  -0.3092   3.4053
 4TJ  N20  N  NH1    0  -0.634   -8.1085  -1.2690   3.4637
 4TJ  O23  O  O2     0  -0.490   -6.0948  -3.2510   3.4033
 4TJ  C25  C  CH2    0  -0.167   -5.5002  -5.3874   2.5369
 4TJ  O26  O  O2     0  -0.487   -4.5547  -4.8397   1.6546
 4TJ  C27  C  CH2    0  -0.138   -4.3805  -5.5959   0.4831
 4TJ  O19  O  O      0  -0.507   -8.8599   0.8250   3.8293
 4TJ  N9   N  N      0  -0.480  -12.7760   2.0955   0.2614
 4TJ  C3   C  CH3    0  -0.534  -13.3027   4.9222  -0.3680
 4TJ  C2   C  CR6    0   0.754  -14.0856   4.0647  -2.5045
 4TJ  O2   O  O      0  -0.495  -14.3529   5.1993  -2.8526
 4TJ  H1   H  HCH2   0   0.245  -10.9025   1.2603   2.1596
 4TJ  H2   H  HCH2   0   0.246  -10.1215   0.2981   0.9170
 4TJ  H3   H  HCH2   0   0.268  -11.0983  -0.7783   3.6068
 4TJ  H4   H  HCH2   0   0.252  -10.3015  -1.7334   2.3726
 4TJ  H5   H  HCH2   0   0.252   -6.8400  -0.3720   4.8451
 4TJ  H6   H  HCH2   0   0.241   -6.1232  -0.6070   3.2576
 4TJ  H7   H  HCH2   0   0.221   -5.2035  -2.1637   4.9266
 4TJ  H8   H  HCH2   0   0.210   -6.8199  -2.7858   5.2873
 4TJ  H9   H  HCH2   0   0.208   -4.6191  -4.4334   4.2454
 4TJ  H10  H  HCH2   0   0.211   -6.2705  -5.0116   4.4832
 4TJ  H11  H  HCH2   0   0.254   -3.2841  -5.4317  -1.3414
 4TJ  H12  H  HCH2   0   0.255   -3.7358  -3.8872  -0.6429
 4TJ  H14  H  HCH3   0   0.254  -15.8510   3.7845  -4.5487
 4TJ  H15  H  HCH3   0   0.255  -14.2132   4.0126  -5.1848
 4TJ  H16  H  HCH3   0   0.266  -14.9698   2.4175  -5.2370
 4TJ  H17  H  HNR5   0   0.429  -13.1888  -0.5930  -1.3779
 4TJ  H18  H  HCH2   0   0.273  -12.9391  -0.1692   2.0070
 4TJ  H19  H  HCH2   0   0.264  -12.1699  -1.1639   0.7875
 4TJ  H20  H  HNH1   0   0.397   -8.2923  -2.1503   3.0117
 4TJ  H21  H  HCH2   0   0.209   -5.2090  -6.3974   2.8574
 4TJ  H22  H  HCH2   0   0.206   -6.4837  -5.4770   2.0536
 4TJ  H23  H  HCH2   0   0.209   -5.3270  -5.7008  -0.0658
 4TJ  H24  H  HCH2   0   0.205   -4.0273  -6.6103   0.7160
 4TJ  H26  H  HCH3   0   0.259  -12.6617   5.6628  -0.8404
 4TJ  H27  H  HCH3   0   0.258  -14.2366   5.3957  -0.0704
 4TJ  H28  H  HCH3   0   0.267  -12.8043   4.5421   0.5175
 4TJ  N2   N  NH1    0  -0.622   -2.0699  -4.7678   0.2063
 4TJ  C7   C  C      0   0.545   -1.0830  -5.6642   0.0403
 4TJ  O1   O  O      0  -0.508   -1.1827  -6.6357  -0.6991
 4TJ  C9   C  CH2    0  -0.564    0.1846  -5.3876   0.8179
 4TJ  C10  C  CH2    0  -0.421    1.4009  -5.2589  -0.0957
 4TJ  C11  C  CH2    0  -0.426    2.6889  -5.0788   0.6967
 4TJ  C12  C  CH2    0  -0.437    3.8835  -4.7684  -0.1943
 4TJ  C13  C  CH2    0  -0.354    5.1659  -4.6478   0.6206
 4TJ  N4   N  NR5    0  -0.581    6.2829  -4.1671  -0.1717
 4TJ  C16  C  CR5    0   0.547    6.6180  -2.8813  -0.3563
 4TJ  C19  C  CR56   0   0.424    7.1107  -5.0238  -0.9023
 4TJ  C20  C  CR5    0  -0.312    7.8397  -2.8124  -1.2654
 4TJ  C26  C  CR56   0   0.123    8.0662  -4.2705  -1.5637
 4TJ  C23  C  C1     0  -0.429    5.9042  -1.8330   0.2046
 4TJ  C29  C  C1     0  -0.187    6.2251  -0.4857   0.0894
 4TJ  C30  C  C1     0  -0.269    5.4692   0.5345   0.6502
 4TJ  C31  C  C1     0  -0.186    5.8324   1.8663   0.5163
 4TJ  C32  C  C1     0  -0.435    5.1108   2.9178   1.0719
 4TJ  C33  C  CH3    0  -0.627    7.5374  -2.0565  -2.5665
 4TJ  C34  C  CH3    0  -0.628    9.0580  -2.2255  -0.5400
 4TJ  C35  C  CR5    0   0.550    5.4315   4.2620   0.9735
 4TJ  N5   N  NR5    1  -0.572    4.6817   5.2256   1.5342
 4TJ  C37  C  CR5    0  -0.314    6.6177   4.9067   0.2647
 4TJ  C38  C  CR56   0   0.401    5.2397   6.4894   1.3411
 4TJ  C39  C  CR56   0   0.139    6.3944   6.3618   0.5835
 4TJ  C40  C  CH3    0  -0.629    7.9598   4.4392   0.8431
 4TJ  C41  C  CH3    0  -0.626    6.5535   4.6880  -1.2536
 4TJ  H13  H  HNH1   0   0.400   -1.9304  -4.0174   0.8618
 4TJ  H25  H  HCH2   0   0.246    0.0882  -4.4873   1.4296
 4TJ  H29  H  HCH2   0   0.260    0.3335  -6.2216   1.5103
 4TJ  H30  H  HCH2   0   0.232    1.4821  -6.1437  -0.7311
 4TJ  H31  H  HCH2   0   0.229    1.2604  -4.4044  -0.7653
 4TJ  H32  H  HCH2   0   0.225    2.5641  -4.2666   1.4206
 4TJ  H33  H  HCH2   0   0.228    2.8829  -5.9825   1.2836
 4TJ  H34  H  HCH2   0   0.242    4.0041  -5.5464  -0.9539
 4TJ  H35  H  HCH2   0   0.240    3.7036  -3.8315  -0.7288
 4TJ  H36  H  HCH2   0   0.282    5.0303  -3.9778   1.4685
 4TJ  H37  H  HCH2   0   0.287    5.4490  -5.6124   1.0430
 4TJ  H42  H  H      0   0.269    5.0148  -2.0683   0.7766
 4TJ  H43  H  H      0   0.264    7.1123  -0.1861  -0.4561
 4TJ  H44  H  H      0   0.258    4.5716   0.2832   1.2064
 4TJ  H45  H  H      0   0.264    6.7336   2.0692  -0.0496
 4TJ  H46  H  H      0   0.273    4.2254   2.6446   1.6332
 4TJ  H47  H  HCH3   0   0.247    7.3574  -0.9967  -2.3945
 4TJ  H48  H  HCH3   0   0.253    8.3899  -2.1435  -3.2401
 4TJ  H49  H  HCH3   0   0.250    6.6641  -2.4705  -3.0701
 4TJ  H50  H  HCH3   0   0.252    9.2768  -2.7723   0.3769
 4TJ  H51  H  HCH3   0   0.253    9.9318  -2.2903  -1.1890
 4TJ  H52  H  HCH3   0   0.248    8.9175  -1.1762  -0.2856
 4TJ  H57  H  HCH3   0   0.247    8.1446   3.3857   0.6422
 4TJ  H58  H  HCH3   0   0.254    8.7696   5.0066   0.3838
 4TJ  H59  H  HCH3   0   0.251    8.0050   4.5946   1.9207
 4TJ  H60  H  HCH3   0   0.251    5.5856   4.9843  -1.6575
 4TJ  H61  H  HCH3   0   0.253    7.3224   5.2915  -1.7365
 4TJ  H62  H  HCH3   0   0.247    6.7325   3.6490  -1.5254
 4TJ  C36  C  CH2    0  -0.357    3.4817   5.0143   2.3276
 4TJ  C42  C  CH3    0  -0.658    3.8010   4.7622   3.7919
 4TJ  C43  C  CR16   0  -0.313    4.7895   7.7144   1.7974
 4TJ  C45  C  CR16   0  -0.336    7.1337   7.4733   0.2512
 4TJ  C46  C  CR6    0  -0.219    6.6971   8.7210   0.6995
 4TJ  C47  C  CR16   0  -0.263    5.5414   8.8354   1.4610
 4TJ  S1   S  S      0   1.415    7.6184  10.1839   0.2333
 4TJ  O3   O  OS     0  -0.749    9.0344   9.7834   0.2966
 4TJ  O9   O  OS    -1  -0.757    7.1675  10.4986  -1.1330
 4TJ  O4   O  OS     0  -0.745    7.2505  11.2148   1.2185
 4TJ  C44  C  CR16   0  -0.329    7.0488  -6.4012  -0.9996
 4TJ  C48  C  CR16   0  -0.325    9.0176  -4.8949  -2.3422
 4TJ  C51  C  CR16   0  -0.255    8.9865  -6.2823  -2.4550
 4TJ  C52  C  CR6    0  -0.226    8.0102  -7.0188  -1.7933
 4TJ  S2   S  S      0   1.416    7.9368  -8.7950  -2.0356
 4TJ  O8   O  OS    -1  -0.754    7.2144  -8.9639  -3.3070
 4TJ  O7   O  OS     0  -0.745    9.3380  -9.2415  -2.0960
 4TJ  O5   O  OS     0  -0.743    7.2019  -9.3223  -0.8734
 4TJ  H38  H  HCH2   0   0.284    2.8512   5.8943   2.2135
 4TJ  H39  H  HCH2   0   0.282    2.9237   4.1846   1.8975
 4TJ  H40  H  HCH3   0   0.240    4.3058   5.6175   4.2406
 4TJ  H41  H  HCH3   0   0.251    2.8777   4.5882   4.3425
 4TJ  H53  H  HCH3   0   0.240    4.4381   3.8865   3.9130
 4TJ  H54  H  HCR6   0   0.280    3.8974   7.8196   2.3998
 4TJ  H55  H  HCR6   0   0.266    8.0407   7.3832  -0.3343
 4TJ  H56  H  HCR6   0   0.274    5.2188   9.8063   1.8108
 4TJ  H66  H  HCR6   0   0.283    6.2943  -6.9845  -0.4893
 4TJ  H67  H  HCR6   0   0.262    9.7795  -4.3247  -2.8588
 4TJ  H68  H  HCR6   0   0.270    9.7328  -6.7847  -3.0554

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
 4TJ  C1   N1   single    1.458  0.020  1.458
 4TJ  O2   C2   double    1.217  0.020  1.217
 4TJ  C2   N1   single    1.391  0.020  1.391
 4TJ  C2   N3   single    1.371  0.020  1.371
 4TJ  N1   C6   single    1.400  0.020  1.400
 4TJ  O6   C6   double    1.219  0.020  1.219
 4TJ  C6   C5   single    1.419  0.020  1.419
 4TJ  C3   N3   single    1.453  0.020  1.453
 4TJ  N3   C4   single    1.364  0.020  1.364
 4TJ  C5   C4   aromatic  1.369  0.020  1.369
 4TJ  C5   N7   aromatic  1.373  0.020  1.373
 4TJ  C4   N9   aromatic  1.344  0.020  1.344
 4TJ  N7   C8   aromatic  1.339  0.020  1.339
 4TJ  N9   C8   aromatic  1.327  0.020  1.327
 4TJ  C8   C14  single    1.486  0.020  1.486
 4TJ  C15  C14  single    1.527  0.020  1.527
 4TJ  C15  C17  single    1.524  0.020  1.524
 4TJ  C17  C18  single    1.514  0.020  1.514
 4TJ  O19  C18  double    1.225  0.020  1.225
 4TJ  C18  N20  single    1.341  0.020  1.341
 4TJ  N20  C21  single    1.446  0.020  1.446
 4TJ  C21  C22  single    1.512  0.020  1.512
 4TJ  C22  O23  single    1.406  0.020  1.406
 4TJ  O23  C24  single    1.406  0.020  1.406
 4TJ  C24  C25  single    1.507  0.020  1.507
 4TJ  C25  O26  single    1.404  0.020  1.404
 4TJ  O26  C27  single    1.405  0.020  1.405
 4TJ  C27  C28  single    1.516  0.020  1.516
 4TJ  C15  H1   single    0.970  0.020  1.090
 4TJ  C15  H2   single    0.970  0.020  1.090
 4TJ  C17  H3   single    0.970  0.020  1.090
 4TJ  C17  H4   single    0.970  0.020  1.090
 4TJ  C21  H5   single    0.970  0.020  1.090
 4TJ  C21  H6   single    0.970  0.020  1.090
 4TJ  C22  H7   single    0.970  0.020  1.090
 4TJ  C22  H8   single    0.970  0.020  1.090
 4TJ  C24  H9   single    0.970  0.020  1.090
 4TJ  C24  H10  single    0.970  0.020  1.090
 4TJ  C28  H11  single    0.970  0.020  1.090
 4TJ  C28  H12  single    0.970  0.020  1.090
 4TJ  C1   H14  single    0.970  0.020  1.090
 4TJ  C1   H15  single    0.970  0.020  1.090
 4TJ  C1   H16  single    0.970  0.020  1.090
 4TJ  N7   H17  single    0.860  0.020  1.020
 4TJ  C14  H18  single    0.970  0.020  1.090
 4TJ  C14  H19  single    0.970  0.020  1.090
 4TJ  N20  H20  single    0.860  0.020  1.020
 4TJ  C25  H21  single    0.970  0.020  1.090
 4TJ  C25  H22  single    0.970  0.020  1.090
 4TJ  C27  H23  single    0.970  0.020  1.090
 4TJ  C27  H24  single    0.970  0.020  1.090
 4TJ  C3   H26  single    0.970  0.020  1.090
 4TJ  C3   H27  single    0.970  0.020  1.090
 4TJ  C3   H28  single    0.970  0.020  1.090
 4TJ  C28  N2   single    1.444  0.020  1.444
 4TJ  N2   C7   single    1.344  0.020  1.344
 4TJ  C7   O1   double    1.225  0.020  1.225
 4TJ  C7   C9   single    1.513  0.020  1.513
 4TJ  C9   C10  single    1.527  0.020  1.527
 4TJ  C10  C11  single    1.523  0.020  1.523
 4TJ  C11  C12  single    1.522  0.020  1.522
 4TJ  C12  C13  single    1.524  0.020  1.524
 4TJ  C13  N4   single    1.451  0.020  1.451
 4TJ  N4   C16  single    1.341  0.020  1.341
 4TJ  N4   C19  single    1.398  0.020  1.398
 4TJ  C16  C20  single    1.524  0.020  1.524
 4TJ  C19  C26  aromatic  1.385  0.020  1.385
 4TJ  C20  C26  single    1.505  0.020  1.505
 4TJ  C16  C23  double    1.387  0.020  1.387
 4TJ  C23  C29  single    1.390  0.020  1.390
 4TJ  C29  C30  double    1.388  0.020  1.388
 4TJ  C30  C31  single    1.387  0.020  1.387
 4TJ  C31  C32  double    1.391  0.020  1.391
 4TJ  C20  C33  single    1.535  0.020  1.535
 4TJ  C20  C34  single    1.535  0.020  1.535
 4TJ  C32  C35  single    1.385  0.020  1.385
 4TJ  C35  N5   double    1.344  0.020  1.344
 4TJ  C35  C37  single    1.525  0.020  1.525
 4TJ  N5   C38  single    1.395  0.020  1.395
 4TJ  C37  C39  single    1.506  0.020  1.506
 4TJ  C37  C40  single    1.534  0.020  1.534
 4TJ  C37  C41  single    1.535  0.020  1.535
 4TJ  C39  C38  aromatic  1.387  0.020  1.387
 4TJ  N2   H13  single    0.860  0.020  1.020
 4TJ  C9   H25  single    0.970  0.020  1.090
 4TJ  C9   H29  single    0.970  0.020  1.090
 4TJ  C10  H30  single    0.970  0.020  1.090
 4TJ  C10  H31  single    0.970  0.020  1.090
 4TJ  C11  H32  single    0.970  0.020  1.090
 4TJ  C11  H33  single    0.970  0.020  1.090
 4TJ  C12  H34  single    0.970  0.020  1.090
 4TJ  C12  H35  single    0.970  0.020  1.090
 4TJ  C13  H36  single    0.970  0.020  1.090
 4TJ  C13  H37  single    0.970  0.020  1.090
 4TJ  C23  H42  single    0.930  0.020  1.080
 4TJ  C29  H43  single    0.930  0.020  1.080
 4TJ  C30  H44  single    0.930  0.020  1.080
 4TJ  C31  H45  single    0.930  0.020  1.080
 4TJ  C32  H46  single    0.930  0.020  1.080
 4TJ  C33  H47  single    0.970  0.020  1.090
 4TJ  C33  H48  single    0.970  0.020  1.090
 4TJ  C33  H49  single    0.970  0.020  1.090
 4TJ  C34  H50  single    0.970  0.020  1.090
 4TJ  C34  H51  single    0.970  0.020  1.090
 4TJ  C34  H52  single    0.970  0.020  1.090
 4TJ  C40  H57  single    0.970  0.020  1.090
 4TJ  C40  H58  single    0.970  0.020  1.090
 4TJ  C40  H59  single    0.970  0.020  1.090
 4TJ  C41  H60  single    0.970  0.020  1.090
 4TJ  C41  H61  single    0.970  0.020  1.090
 4TJ  C41  H62  single    0.970  0.020  1.090
 4TJ  N5   C36  single    1.454  0.020  1.454
 4TJ  C36  C42  single    1.520  0.020  1.520
 4TJ  C38  C43  aromatic  1.383  0.020  1.383
 4TJ  C43  C47  aromatic  1.391  0.020  1.391
 4TJ  C39  C45  aromatic  1.376  0.020  1.376
 4TJ  C45  C46  aromatic  1.396  0.020  1.396
 4TJ  C46  C47  aromatic  1.389  0.020  1.389
 4TJ  C46  S1   single    1.791  0.020  1.791
 4TJ  S1   O3   deloc     1.473  0.020  1.473
 4TJ  S1   O9   deloc     1.473  0.020  1.473
 4TJ  S1   O4   deloc     1.473  0.020  1.473
 4TJ  C19  C44  aromatic  1.382  0.020  1.382
 4TJ  C26  C48  aromatic  1.379  0.020  1.379
 4TJ  C44  C52  aromatic  1.391  0.020  1.391
 4TJ  C48  C51  aromatic  1.392  0.020  1.392
 4TJ  C51  C52  aromatic  1.391  0.020  1.391
 4TJ  C52  S2   single    1.794  0.020  1.794
 4TJ  S2   O8   deloc     1.472  0.020  1.472
 4TJ  S2   O7   deloc     1.472  0.020  1.472
 4TJ  S2   O5   deloc     1.473  0.020  1.473
 4TJ  C36  H38  single    0.970  0.020  1.090
 4TJ  C36  H39  single    0.970  0.020  1.090
 4TJ  C42  H40  single    0.970  0.020  1.090
 4TJ  C42  H41  single    0.970  0.020  1.090
 4TJ  C42  H53  single    0.970  0.020  1.090
 4TJ  C43  H54  single    0.930  0.020  1.080
 4TJ  C45  H55  single    0.930  0.020  1.080
 4TJ  C47  H56  single    0.930  0.020  1.080
 4TJ  C44  H66  single    0.930  0.020  1.080
 4TJ  C48  H67  single    0.930  0.020  1.080
 4TJ  C51  H68  single    0.930  0.020  1.080

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
 4TJ  C2   N1   C1   115.22  3.000
 4TJ  C2   N1   C6   126.32  3.000
 4TJ  C1   N1   C6   118.46  3.000
 4TJ  C2   N3   C3   118.82  3.000
 4TJ  C3   N3   C4   121.80  3.000
 4TJ  C2   N3   C4   119.37  3.000
 4TJ  N9   C4   C5   111.62  3.000
 4TJ  N9   C4   N3   127.01  3.000
 4TJ  C5   C4   N3   121.37  3.000
 4TJ  N7   C5   C6   131.96  3.000
 4TJ  N7   C5   C4   104.47  3.000
 4TJ  C6   C5   C4   123.57  3.000
 4TJ  O6   C6   C5   126.01  3.000
 4TJ  C5   C6   N1   111.42  3.000
 4TJ  O6   C6   N1   122.57  3.000
 4TJ  N9   C8   C14  124.88  3.000
 4TJ  C14  C8   N7   123.26  3.000
 4TJ  N9   C8   N7   111.86  3.000
 4TJ  H2   C15  H1   107.01  3.000
 4TJ  H2   C15  C14  109.50  3.000
 4TJ  H1   C15  C14  109.61  3.000
 4TJ  H2   C15  C17  109.74  3.000
 4TJ  H1   C15  C17  109.98  3.000
 4TJ  C14  C15  C17  110.93  3.000
 4TJ  H4   C17  H3   106.46  3.000
 4TJ  H4   C17  C18  111.11  3.000
 4TJ  H3   C17  C18  107.41  3.000
 4TJ  H4   C17  C15  110.10  3.000
 4TJ  H3   C17  C15  109.52  3.000
 4TJ  C18  C17  C15  112.04  3.000
 4TJ  H6   C21  H5   107.14  3.000
 4TJ  H6   C21  N20  110.98  3.000
 4TJ  H5   C21  N20  109.37  3.000
 4TJ  H6   C21  C22  109.93  3.000
 4TJ  H5   C21  C22  108.47  3.000
 4TJ  N20  C21  C22  110.85  3.000
 4TJ  H8   C22  H7   107.27  3.000
 4TJ  H8   C22  O23  110.97  3.000
 4TJ  H7   C22  O23  111.15  3.000
 4TJ  H8   C22  C21  109.86  3.000
 4TJ  H7   C22  C21  108.85  3.000
 4TJ  O23  C22  C21  108.72  3.000
 4TJ  H10  C24  H9   106.94  3.000
 4TJ  H10  C24  C25  108.41  3.000
 4TJ  H9   C24  C25  109.88  3.000
 4TJ  H10  C24  O23  111.13  3.000
 4TJ  H9   C24  O23  110.83  3.000
 4TJ  C25  C24  O23  109.58  3.000
 4TJ  N2   C28  H12  108.42  3.000
 4TJ  N2   C28  H11  109.29  3.000
 4TJ  H12  C28  H11  107.14  3.000
 4TJ  N2   C28  C27  113.12  3.000
 4TJ  H12  C28  C27  109.71  3.000
 4TJ  H11  C28  C27  108.99  3.000
 4TJ  H16  C1   H15  108.90  3.000
 4TJ  H16  C1   H14  108.85  3.000
 4TJ  H15  C1   H14  109.02  3.000
 4TJ  H16  C1   N1   108.62  3.000
 4TJ  H15  C1   N1   110.60  3.000
 4TJ  H14  C1   N1   110.79  3.000
 4TJ  H17  N7   C8   126.25  3.000
 4TJ  H17  N7   C5   126.40  3.000
 4TJ  C8   N7   C5   107.35  3.000
 4TJ  H19  C14  H18  106.50  3.000
 4TJ  H19  C14  C15  110.24  3.000
 4TJ  H18  C14  C15  109.53  3.000
 4TJ  H19  C14  C8   109.24  3.000
 4TJ  H18  C14  C8   108.53  3.000
 4TJ  C15  C14  C8   112.61  3.000
 4TJ  O19  C18  N20  122.87  3.000
 4TJ  N20  C18  C17  115.34  3.000
 4TJ  O19  C18  C17  121.78  3.000
 4TJ  H20  N20  C18  118.63  3.000
 4TJ  H20  N20  C21  117.40  3.000
 4TJ  C18  N20  C21  123.55  3.000
 4TJ  C24  O23  C22  113.21  3.000
 4TJ  H22  C25  H21  106.88  3.000
 4TJ  H22  C25  O26  110.97  3.000
 4TJ  H21  C25  O26  111.30  3.000
 4TJ  H22  C25  C24  110.09  3.000
 4TJ  H21  C25  C24  108.11  3.000
 4TJ  O26  C25  C24  109.43  3.000
 4TJ  C27  O26  C25  113.41  3.000
 4TJ  H24  C27  H23  107.13  3.000
 4TJ  H24  C27  O26  111.09  3.000
 4TJ  H23  C27  O26  111.16  3.000
 4TJ  H24  C27  C28  109.96  3.000
 4TJ  H23  C27  C28  108.95  3.000
 4TJ  O26  C27  C28  108.53  3.000
 4TJ  C8   N9   C4   104.71  3.000
 4TJ  H28  C3   H27  108.87  3.000
 4TJ  H28  C3   H26  108.81  3.000
 4TJ  H27  C3   H26  109.16  3.000
 4TJ  H28  C3   N3   108.39  3.000
 4TJ  H27  C3   N3   110.94  3.000
 4TJ  H26  C3   N3   110.63  3.000
 4TJ  O2   C2   N3   121.18  3.000
 4TJ  N3   C2   N1   117.93  3.000
 4TJ  O2   C2   N1   120.89  3.000
 4TJ  H13  N2   C7   118.44  3.000
 4TJ  H13  N2   C28  117.50  3.000
 4TJ  C7   N2   C28  123.76  3.000
 4TJ  C9   C7   O1   121.57  3.000
 4TJ  C9   C7   N2   115.47  3.000
 4TJ  O1   C7   N2   122.95  3.000
 4TJ  H29  C9   H25  106.60  3.000
 4TJ  H29  C9   C10  109.55  3.000
 4TJ  H25  C9   C10  109.63  3.000
 4TJ  H29  C9   C7   107.46  3.000
 4TJ  H25  C9   C7   111.37  3.000
 4TJ  C10  C9   C7   112.05  3.000
 4TJ  H31  C10  H30  106.62  3.000
 4TJ  H31  C10  C11  109.55  3.000
 4TJ  H30  C10  C11  109.60  3.000
 4TJ  H31  C10  C9   109.25  3.000
 4TJ  H30  C10  C9   109.82  3.000
 4TJ  C11  C10  C9   111.86  3.000
 4TJ  H33  C11  H32  106.15  3.000
 4TJ  H33  C11  C12  110.06  3.000
 4TJ  H32  C11  C12  108.97  3.000
 4TJ  H33  C11  C10  109.34  3.000
 4TJ  H32  C11  C10  109.59  3.000
 4TJ  C12  C11  C10  112.53  3.000
 4TJ  H35  C12  H34  106.74  3.000
 4TJ  H35  C12  C13  109.39  3.000
 4TJ  H34  C12  C13  109.55  3.000
 4TJ  H35  C12  C11  109.37  3.000
 4TJ  H34  C12  C11  110.36  3.000
 4TJ  C13  C12  C11  111.31  3.000
 4TJ  H37  C13  H36  105.96  3.000
 4TJ  H37  C13  N4   107.74  3.000
 4TJ  H36  C13  N4   108.48  3.000
 4TJ  H37  C13  C12  110.83  3.000
 4TJ  H36  C13  C12  111.11  3.000
 4TJ  N4   C13  C12  112.45  3.000
 4TJ  C19  N4   C16  111.58  3.000
 4TJ  C19  N4   C13  122.56  3.000
 4TJ  C16  N4   C13  125.79  3.000
 4TJ  C23  C16  C20  128.28  3.000
 4TJ  C23  C16  N4   122.71  3.000
 4TJ  C20  C16  N4   109.00  3.000
 4TJ  C44  C19  C26  122.64  3.000
 4TJ  C44  C19  N4   128.40  3.000
 4TJ  C26  C19  N4   108.96  3.000
 4TJ  C34  C20  C33  111.64  3.000
 4TJ  C34  C20  C26  110.16  3.000
 4TJ  C33  C20  C26  109.80  3.000
 4TJ  C34  C20  C16  111.82  3.000
 4TJ  C33  C20  C16  111.72  3.000
 4TJ  C26  C20  C16  101.24  3.000
 4TJ  C48  C26  C20  130.87  3.000
 4TJ  C48  C26  C19  119.96  3.000
 4TJ  C20  C26  C19  109.17  3.000
 4TJ  H42  C23  C29  116.35  3.000
 4TJ  H42  C23  C16  118.16  3.000
 4TJ  C29  C23  C16  125.49  3.000
 4TJ  H43  C29  C30  116.49  3.000
 4TJ  H43  C29  C23  119.92  3.000
 4TJ  C30  C29  C23  123.59  3.000
 4TJ  H44  C30  C31  119.23  3.000
 4TJ  H44  C30  C29  119.16  3.000
 4TJ  C31  C30  C29  121.61  3.000
 4TJ  H45  C31  C32  119.91  3.000
 4TJ  H45  C31  C30  116.62  3.000
 4TJ  C32  C31  C30  123.47  3.000
 4TJ  H46  C32  C35  118.08  3.000
 4TJ  H46  C32  C31  116.12  3.000
 4TJ  C35  C32  C31  125.80  3.000
 4TJ  H49  C33  H48  108.11  3.000
 4TJ  H49  C33  H47  108.07  3.000
 4TJ  H48  C33  H47  107.74  3.000
 4TJ  H49  C33  C20  111.26  3.000
 4TJ  H48  C33  C20  109.30  3.000
 4TJ  H47  C33  C20  112.21  3.000
 4TJ  H52  C34  H51  107.44  3.000
 4TJ  H52  C34  H50  108.23  3.000
 4TJ  H51  C34  H50  108.07  3.000
 4TJ  H52  C34  C20  112.12  3.000
 4TJ  H51  C34  C20  109.40  3.000
 4TJ  H50  C34  C20  111.42  3.000
 4TJ  C37  C35  N5   108.96  3.000
 4TJ  C37  C35  C32  128.56  3.000
 4TJ  N5   C35  C32  122.49  3.000
 4TJ  C36  N5   C38  122.50  3.000
 4TJ  C36  N5   C35  125.74  3.000
 4TJ  C38  N5   C35  111.64  3.000
 4TJ  C41  C37  C40  111.47  3.000
 4TJ  C41  C37  C39  109.92  3.000
 4TJ  C40  C37  C39  110.14  3.000
 4TJ  C41  C37  C35  111.52  3.000
 4TJ  C40  C37  C35  112.11  3.000
 4TJ  C39  C37  C35  101.23  3.000
 4TJ  C43  C38  C39  122.20  3.000
 4TJ  C43  C38  N5   128.81  3.000
 4TJ  C39  C38  N5   108.99  3.000
 4TJ  C45  C39  C38  120.34  3.000
 4TJ  C45  C39  C37  130.52  3.000
 4TJ  C38  C39  C37  109.14  3.000
 4TJ  H59  C40  H58  108.16  3.000
 4TJ  H59  C40  H57  108.28  3.000
 4TJ  H58  C40  H57  107.45  3.000
 4TJ  H59  C40  C37  111.45  3.000
 4TJ  H58  C40  C37  109.41  3.000
 4TJ  H57  C40  C37  111.95  3.000
 4TJ  H62  C41  H61  107.56  3.000
 4TJ  H62  C41  H60  108.24  3.000
 4TJ  H61  C41  H60  108.16  3.000
 4TJ  H62  C41  C37  112.08  3.000
 4TJ  H61  C41  C37  109.25  3.000
 4TJ  H60  C41  C37  111.40  3.000
 4TJ  H39  C36  H38  106.14  3.000
 4TJ  H39  C36  C42  111.23  3.000
 4TJ  H38  C36  C42  110.90  3.000
 4TJ  H39  C36  N5   108.56  3.000
 4TJ  H38  C36  N5   107.65  3.000
 4TJ  C42  C36  N5   112.11  3.000
 4TJ  H53  C42  H41  108.12  3.000
 4TJ  H53  C42  H40  108.31  3.000
 4TJ  H41  C42  H40  108.05  3.000
 4TJ  H53  C42  C36  111.30  3.000
 4TJ  H41  C42  C36  109.60  3.000
 4TJ  H40  C42  C36  111.34  3.000
 4TJ  H54  C43  C47  120.15  3.000
 4TJ  H54  C43  C38  122.58  3.000
 4TJ  C47  C43  C38  117.27  3.000
 4TJ  H55  C45  C46  120.65  3.000
 4TJ  H55  C45  C39  120.89  3.000
 4TJ  C46  C45  C39  118.46  3.000
 4TJ  S1   C46  C47  120.24  3.000
 4TJ  S1   C46  C45  119.06  3.000
 4TJ  C47  C46  C45  120.67  3.000
 4TJ  H56  C47  C46  119.98  3.000
 4TJ  H56  C47  C43  118.95  3.000
 4TJ  C46  C47  C43  121.07  3.000
 4TJ  O4   S1   O9   113.24  3.000
 4TJ  O4   S1   O3   113.69  3.000
 4TJ  O9   S1   O3   113.10  3.000
 4TJ  O4   S1   C46  105.61  3.000
 4TJ  O9   S1   C46  104.99  3.000
 4TJ  O3   S1   C46  105.15  3.000
 4TJ  H66  C44  C52  120.78  3.000
 4TJ  H66  C44  C19  122.37  3.000
 4TJ  C52  C44  C19  116.84  3.000
 4TJ  H67  C48  C51  120.12  3.000
 4TJ  H67  C48  C26  121.09  3.000
 4TJ  C51  C48  C26  118.79  3.000
 4TJ  H68  C51  C52  120.18  3.000
 4TJ  H68  C51  C48  119.50  3.000
 4TJ  C52  C51  C48  120.32  3.000
 4TJ  S2   C52  C51  119.26  3.000
 4TJ  S2   C52  C44  119.22  3.000
 4TJ  C51  C52  C44  121.44  3.000
 4TJ  O5   S2   O7   113.50  3.000
 4TJ  O5   S2   O8   113.31  3.000
 4TJ  O7   S2   O8   113.39  3.000
 4TJ  O5   S2   C52  105.57  3.000
 4TJ  O7   S2   C52  105.48  3.000
 4TJ  O8   S2   C52  104.50  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
 4TJ  CONST_01  C8   N7   C5   C4      0.00   0.0  0
 4TJ  CONST_02  N7   C8   N9   C4      0.00   0.0  0
 4TJ  CONST_03  C8   N9   C4   C5      0.00   0.0  0
 4TJ  CONST_04  N9   C8   N7   C5      0.00   0.0  0
 4TJ  CONST_05  N9   C4   C5   N7      0.00   0.0  0
 4TJ  CONST_06  C51  C48  C26  C19     0.00   0.0  0
 4TJ  CONST_07  C51  C52  C44  C19     0.00   0.0  0
 4TJ  CONST_08  C52  C44  C19  C26     0.00   0.0  0
 4TJ  CONST_09  C52  C51  C48  C26     0.00   0.0  0
 4TJ  CONST_10  C46  C45  C39  C38     0.00   0.0  0
 4TJ  CONST_11  C46  C47  C43  C38     0.00   0.0  0
 4TJ  CONST_12  C47  C43  C38  C39     0.00   0.0  0
 4TJ  CONST_13  C47  C46  C45  C39     0.00   0.0  0
 4TJ  CONST_14  C45  C39  C38  C43     0.00   0.0  0
 4TJ  CONST_15  C45  C46  C47  C43     0.00   0.0  0
 4TJ  CONST_16  C48  C26  C19  C44     0.00   0.0  0
 4TJ  CONST_17  C48  C51  C52  C44     0.00   0.0  0
 4TJ  CONST_18  C4   N3   C2   N1      0.00   0.0  0
 4TJ  CONST_19  C6   N1   C2   N3      0.00   0.0  0
 4TJ  CONST_20  C2   N1   C6   C5      0.00   0.0  0
 4TJ  CONST_21  C14  C8   N9   C4    180.00   0.0  0
 4TJ  CONST_22  C14  C8   N7   C5    180.00   0.0  0
 4TJ  CONST_23  S2   C52  C44  C19   180.00   0.0  0
 4TJ  CONST_24  S1   C46  C45  C39   180.00   0.0  0
 4TJ  CONST_25  S1   C46  C47  C43   180.00   0.0  0
 4TJ  CONST_26  S2   C52  C51  C48   180.00   0.0  0
 4TJ  CONST_27  C3   N3   C2   N1    180.00   0.0  0
 4TJ  CONST_28  C1   N1   C2   N3    180.00   0.0  0
 4TJ  CONST_29  O2   C2   N3   C4    180.00   0.0  0
 4TJ  CONST_30  C1   N1   C6   C5    180.00   0.0  0
 4TJ  CONST_31  O2   C2   N1   C6    180.00   0.0  0
 4TJ  CONST_32  C2   N1   C6   O6    180.00   0.0  0
 4TJ  CONST_33  H17  N7   C5   C4    180.00   0.0  0
 4TJ  CONST_34  H66  C44  C19  N4      0.00   0.0  0
 4TJ  CONST_35  H67  C48  C26  C19   180.00   0.0  0
 4TJ  CONST_36  H68  C51  C48  C26   180.00   0.0  0
 4TJ  CONST_37  H54  C43  C38  N5      0.00   0.0  0
 4TJ  CONST_38  H55  C45  C39  C37     0.00   0.0  0
 4TJ  CONST_39  H56  C47  C43  C38   180.00   0.0  0
 4TJ  CONST_40  C1   N1   C6   O6      0.00   0.0  0
 4TJ  CONST_41  O2   C2   N1   C1      0.00   0.0  0
 4TJ  CONST_42  O2   C2   N3   C3      0.00   0.0  0
 4TJ  CONST_43  C21  N20  C18  C17   180.00   0.0  0
 4TJ  CONST_44  O19  C18  N20  C21     0.00   0.0  0
 4TJ  CONST_45  O1   C7   N2   C28     0.00   0.0  0
 4TJ  CONST_46  C9   C7   N2   C28   180.00   0.0  0
 4TJ  CONST_47  H20  N20  C18  C17     0.00   0.0  0
 4TJ  CONST_48  H13  N2   C7   O1    180.00   0.0  0
 4TJ  Var_01    C26  C20  C16  N4      1.70  30.0  1
 4TJ  Var_02    C26  C19  N4   C16     2.15  30.0  1
 4TJ  Var_03    C19  C26  C20  C16    -0.42  30.0  1
 4TJ  Var_04    C20  C16  N4   C19    -2.42  30.0  1
 4TJ  Var_05    N7   C8   C14  C15   128.85  30.0  2
 4TJ  Var_06    C16  N4   C13  C12    89.16  30.0  3
 4TJ  Var_07    C29  C23  C16  N4    177.68  30.0  2
 4TJ  Var_08    N5   C35  C32  C31   179.74  30.0  2
 4TJ  Var_09    C42  C36  N5   C35    85.89  30.0  3
 4TJ  Var_10    O3   S1   C46  C45   -38.87  30.0  2
 4TJ  Var_11    O8   S2   C52  C44    95.59  30.0  2
 4TJ  Var_12    H26  C3   N3   C4    125.17  30.0  3
 4TJ  Var_13    H14  C1   N1   C6    116.95  30.0  3
 4TJ  Var_14    H47  C33  C20  C16    67.97  30.0  3
 4TJ  Var_15    H50  C34  C20  C16    54.71  30.0  3
 4TJ  Var_16    H57  C40  C37  C35    67.27  30.0  3
 4TJ  Var_17    H60  C41  C37  C35    51.64  30.0  3
 4TJ  Var_18    C35  C32  C31  C30   179.72   0.0  2
 4TJ  Var_19    C17  C15  C14  C8   -179.15  30.0  2
 4TJ  Var_20    N4   C13  C12  C11  -171.80  30.0  3
 4TJ  Var_21    C30  C29  C23  C16   178.92  30.0  2
 4TJ  Var_22    H40  C42  C36  N5     61.73  30.0  3
 4TJ  Var_23    C31  C30  C29  C23   179.60   0.0  2
 4TJ  Var_24    O19  C18  C17  C15    49.81  30.0  3
 4TJ  Var_25    C18  N20  C21  C22   155.23  30.0  1
 4TJ  Var_26    C25  C24  O23  C22  -178.54  30.0  3
 4TJ  Var_27    C18  C17  C15  C14  -177.04  30.0  3
 4TJ  Var_28    O23  C22  C21  N20    60.88  30.0  3
 4TJ  Var_29    O26  C25  C24  O23    64.06  30.0  3
 4TJ  Var_30    N2   C28  C27  O26    62.04  30.0  3
 4TJ  Var_31    C7   N2   C28  C27    92.26  30.0  3
 4TJ  Var_32    C10  C9   C7   N2   -121.85  30.0  3
 4TJ  Var_33    C11  C10  C9   C7   -175.97  30.0  3
 4TJ  Var_34    C12  C11  C10  C9   -172.55  30.0  3
 4TJ  Var_35    C13  C12  C11  C10  -177.77  30.0  3
 4TJ  Var_36    C32  C31  C30  C29  -179.40  30.0  2
 4TJ  Var_37    H7   C22  O23  C24    62.67  30.0  2
 4TJ  Var_38    H23  C27  O26  C25    58.54  30.0  3

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
 4TJ  plan-1  N1   0.020
 4TJ  plan-1  N3   0.020
 4TJ  plan-1  C4   0.020
 4TJ  plan-1  C5   0.020
 4TJ  plan-1  C6   0.020
 4TJ  plan-1  C8   0.020
 4TJ  plan-1  O6   0.020
 4TJ  plan-1  C1   0.020
 4TJ  plan-1  N7   0.020
 4TJ  plan-1  C14  0.020
 4TJ  plan-1  N9   0.020
 4TJ  plan-1  C3   0.020
 4TJ  plan-1  C2   0.020
 4TJ  plan-1  O2   0.020
 4TJ  plan-1  H17  0.020
 4TJ  plan-2  C13  0.020
 4TJ  plan-2  N4   0.020
 4TJ  plan-2  C16  0.020
 4TJ  plan-2  C19  0.020
 4TJ  plan-3  C32  0.020
 4TJ  plan-3  C35  0.020
 4TJ  plan-3  N5   0.020
 4TJ  plan-3  C37  0.020
 4TJ  plan-3  C38  0.020
 4TJ  plan-3  C39  0.020
 4TJ  plan-3  C40  0.020
 4TJ  plan-3  C41  0.020
 4TJ  plan-3  C36  0.020
 4TJ  plan-3  C43  0.020
 4TJ  plan-3  C45  0.020
 4TJ  plan-3  C46  0.020
 4TJ  plan-3  C47  0.020
 4TJ  plan-3  S1   0.020
 4TJ  plan-3  H54  0.020
 4TJ  plan-3  H55  0.020
 4TJ  plan-3  H56  0.020
 4TJ  plan-4  C23  0.020
 4TJ  plan-4  C29  0.020
 4TJ  plan-4  C30  0.020
 4TJ  plan-4  C31  0.020
 4TJ  plan-4  H43  0.020
 4TJ  plan-4  H44  0.020
 4TJ  plan-5  C30  0.020
 4TJ  plan-5  C31  0.020
 4TJ  plan-5  C32  0.020
 4TJ  plan-5  C35  0.020
 4TJ  plan-5  H45  0.020
 4TJ  plan-5  H46  0.020
 4TJ  plan-6  N4   0.020
 4TJ  plan-6  C19  0.020
 4TJ  plan-6  C20  0.020
 4TJ  plan-6  C26  0.020
 4TJ  plan-6  C44  0.020
 4TJ  plan-6  C48  0.020
 4TJ  plan-6  C51  0.020
 4TJ  plan-6  C52  0.020
 4TJ  plan-6  S2   0.020
 4TJ  plan-6  H66  0.020
 4TJ  plan-6  H67  0.020
 4TJ  plan-6  H68  0.020
 4TJ  plan-7  C17  0.020
 4TJ  plan-7  C21  0.020
 4TJ  plan-7  C18  0.020
 4TJ  plan-7  N20  0.020
 4TJ  plan-7  O19  0.020
 4TJ  plan-7  H20  0.020
 4TJ  plan-8  C28  0.020
 4TJ  plan-8  N2   0.020
 4TJ  plan-8  C7   0.020
 4TJ  plan-8  O1   0.020
 4TJ  plan-8  C9   0.020
 4TJ  plan-8  H13  0.020

