# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Fri Sep 30 07:22:47 2022
#   Inital geometry file: a 261 line input string
#   Ligand name: a 2 line input string
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: C[C@H](O[P](O)(=O)OC[C@@H](O)[C@@H](O)[C@@H](O)CN1c2cc(O)ccc2C=C3C(=O)NC(=O)N=C13)C(=O)N[C@@H](CCC(=O)N[C@@H](CCC(=O)N[C@@H](CCC(O)=O)C(O)=O)C(O)=O)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
 6J4  6J4  "COENZYME F420-3"  ligand  105  62  .  2022-11-17  2022-11-17
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as OK (reasonable std)
;

data_comp_6J4
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
 6J4  C3I  C  C     0   0.542  37.1391  208.7390   9.3113
 6J4  O3I  O  O     0  -0.467  37.9908  209.4450   9.8198
 6J4  C1I  C  CH1   0  -0.095  37.0220  207.2539   9.6604
 6J4  C2I  C  CH3   0  -0.674  36.5549  207.0966  11.0924
 6J4  O3P  O  O2    0  -0.568  38.3076  206.6316   9.5543
 6J4  P    P  P     0   1.495  38.9461  206.2925   8.1332
 6J4  O1P  O  O     0  -0.690  39.2255  207.4526   7.2518
 6J4  O2P  O  OH1   0  -0.717  40.2097  205.4180   8.5339
 6J4  O5'  O  O2    0  -0.581  37.9137  205.2309   7.5708
 6J4  C5'  C  CH2   0  -0.207  37.8398  204.8282   6.1959
 6J4  C4'  C  CH1   0  -0.015  36.4472  205.0810   5.6481
 6J4  O4'  O  OH1   0  -0.689  35.5299  204.4733   6.5179
 6J4  C3'  C  CH1   0  -0.005  36.1417  206.5731   5.4392
 6J4  O3'  O  OH1   0  -0.679  36.9594  207.0148   4.3820
 6J4  C2'  C  CH1   0  -0.012  34.6619  206.8385   5.1419
 6J4  O2'  O  OH1   0  -0.663  34.4291  208.2246   4.9952
 6J4  C1'  C  CH2   0  -0.367  34.2124  206.1625   3.8502
 6J4  N10  N  NT    0  -0.612  32.7545  206.1209   3.7300
 6J4  C9A  C  CR6   0   0.436  32.0767  207.0436   2.9548
 6J4  C9   C  CR16  0  -0.416  32.7250  208.1028   2.3187
 6J4  C8   C  CR6   0   0.399  32.0060  208.9801   1.5217
 6J4  O8M  O  OH1   0  -0.603  32.6888  209.9692   0.9447
 6J4  C7   C  CR16  0  -0.382  30.6170  208.8337   1.3419
 6J4  C6   C  CR16  0  -0.285  29.9767  207.8085   1.9747
 6J4  C5A  C  CR6   0   0.019  30.6780  206.8972   2.7865
 6J4  C5   C  C1    0  -0.152  30.0167  205.8456   3.4370
 6J4  C10  C  C     0   0.596  32.1154  205.1135   4.3964
 6J4  N1   N  N     0  -0.607  32.8376  204.3141   5.1492
 6J4  C4A  C  C     0  -0.241  30.7061  204.9783   4.2269
 6J4  C4   C  C     0   0.565  30.0283  203.8795   4.9154
 6J4  O4   O  O     0  -0.436  28.8351  203.6613   4.8394
 6J4  N3   N  NH1   0  -0.721  30.8685  203.1051   5.6620
 6J4  C2   C  C     0   0.602  32.2410  203.2813   5.8051
 6J4  O2   O  O     0  -0.473  32.8648  202.5132   6.5128
 6J4  N1H  N  NH1   0  -0.636  36.2002  209.1746   8.4559
 6J4  C1H  C  CH1   0  -0.213  36.0368  210.5512   8.0611
 6J4  C2H  C  C     0   0.561  34.5561  210.8840   8.0581
 6J4  O2T  O  O     0  -0.429  33.6814  210.0628   7.9415
 6J4  C3H  C  CH2   0  -0.425  36.6112  210.8300   6.6612
 6J4  C4H  C  CH2   0  -0.604  38.1264  210.6472   6.6229
 6J4  C5H  C  C     0   0.553  38.6264  210.7304   5.2022
 6J4  O5H  O  O     0  -0.486  38.6932  211.7812   4.5820
 6J4  O2U  O  OH1   0  -0.578  34.3491  212.1844   8.1533
 6J4  N1G  N  NH1   0  -0.654  38.9703  209.5502   4.6486
 6J4  C1G  C  CH1   0  -0.186  39.4138  209.4837   3.2845
 6J4  C2G  C  C     0   0.551  38.2709  209.8264   2.3413
 6J4  O2W  O  O     0  -0.433  37.1045  209.6608   2.5966
 6J4  C3G  C  CH2   0  -0.457  39.9584  208.0944   2.9085
 6J4  C4G  C  CH2   0  -0.620  40.8024  207.4293   3.9912
 6J4  C5G  C  C     0   0.571  41.8990  208.3037   4.5527
 6J4  O6G  O  O     0  -0.489  42.6604  208.9438   3.8414
 6J4  O2V  O  OH1   0  -0.582  38.7172  210.2773   1.1811
 6J4  N7G  N  NH1   0  -0.660  41.9964  208.3027   5.8937
 6J4  C1   C  CH1   0  -0.156  43.0495  208.9996   6.5803
 6J4  C3   C  C     0   0.532  44.4240  208.4045   6.3107
 6J4  O3   O  O     0  -0.432  45.4396  209.0458   6.3981
 6J4  C11  C  CH2   0  -0.495  42.7909  208.9863   8.0908
 6J4  C12  C  CH2   0  -0.568  41.5679  209.8262   8.4601
 6J4  C13  C  C     0   0.540  41.2412  209.8071   9.9282
 6J4  O14  O  O     0  -0.438  41.0456  210.7870  10.6011
 6J4  O15  O  OH1   0  -0.593  41.1784  208.5692  10.4107
 6J4  O1   O  OH1   0  -0.581  44.3842  207.1122   6.0297
 6J4  H16  H  HCH1  0   0.272  36.3152  206.7497   8.9938
 6J4  H17  H  HCH3  0   0.249  35.5780  207.5634  11.2163
 6J4  H18  H  HCH3  0   0.259  36.4576  206.0419  11.3461
 6J4  H19  H  HCH3  0   0.247  37.2517  207.5657  11.7861
 6J4  H20  H  HOH1  0   0.507  41.0444  205.9067   8.5659
 6J4  H21  H  HCH2  0   0.264  38.0535  203.7590   6.1675
 6J4  H22  H  HCH2  0   0.258  38.5854  205.3367   5.5830
 6J4  H23  H  HCH1  0   0.228  36.4491  204.5981   4.6587
 6J4  H24  H  HOH1  0   0.475  34.6865  204.3409   6.0543
 6J4  H25  H  HCH1  0   0.221  36.3755  207.1189   6.3656
 6J4  H26  H  HOH1  0   0.448  36.7505  207.9373   4.1878
 6J4  H27  H  HCH1  0   0.250  34.0727  206.4486   5.9765
 6J4  H28  H  HOH1  0   0.457  34.1832  208.5951   5.8486
 6J4  H29  H  HCH2  0   0.306  34.5612  205.1348   3.7914
 6J4  H30  H  HCH2  0   0.297  34.6276  206.6663   2.9828
 6J4  H31  H  HCR6  0   0.290  33.7792  208.2933   2.4416
 6J4  H32  H  HOH1  0   0.486  32.1126  210.5291   0.4097
 6J4  H33  H  HCR6  0   0.291  30.0687  209.5283   0.7173
 6J4  H34  H  HCR6  0   0.283  28.9083  207.6793   1.8582
 6J4  H35  H  H     0   0.294  28.9469  205.7303   3.3097
 6J4  H37  H  HNH1  0   0.418  30.4593  202.3266   6.1641
 6J4  H15  H  HNH1  0   0.414  35.5505  208.5079   8.0670
 6J4  H13  H  HCH1  0   0.300  36.5443  211.1832   8.7927
 6J4  H11  H  HCH2  0   0.265  36.3569  211.8468   6.3578
 6J4  H12  H  HCH2  0   0.249  36.1339  210.1522   5.9478
 6J4  H10  H  HCH2  0   0.269  38.6088  211.4289   7.2128
 6J4  H9   H  HCH2  0   0.283  38.4001  209.6889   7.0574
 6J4  H14  H  HOH1  0   0.488  33.4020  212.3845   8.0862
 6J4  H8   H  HNH1  0   0.409  38.8136  208.7022   5.1717
 6J4  H6   H  HCH1  0   0.290  40.2107  210.2170   3.1389
 6J4  H4   H  HCH2  0   0.266  39.1382  207.4135   2.6742
 6J4  H5   H  HCH2  0   0.268  40.5418  208.2054   1.9953
 6J4  H2   H  HCH2  0   0.264  40.1711  207.0398   4.7895
 6J4  H3   H  HCH2  0   0.295  41.2853  206.5536   3.5483
 6J4  H7   H  HOH1  0   0.484  37.9797  210.4287   0.5697
 6J4  H1   H  HNH1  0   0.414  41.3245  207.7758   6.4341
 6J4  H38  H  HCH1  0   0.288  43.0958  210.0388   6.2422
 6J4  H39  H  HCH2  0   0.277  43.6696  209.3885   8.5977
 6J4  H40  H  HCH2  0   0.269  42.6750  207.9526   8.4249
 6J4  H42  H  HCH2  0   0.288  40.6811  209.4658   7.9323
 6J4  H43  H  HCH2  0   0.270  41.7217  210.8620   8.1585
 6J4  H44  H  HOH1  0   0.478  40.9286  208.5916  11.3468
 6J4  H41  H  HOH1  0   0.482  45.2840  206.7761   5.8976

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
 6J4  O2   C2   double    1.216  0.020  1.216
 6J4  N3   C2   single    1.391  0.020  1.391
 6J4  N3   C4   single    1.365  0.020  1.365
 6J4  C2   N1   single    1.361  0.020  1.361
 6J4  O4   C4   double    1.215  0.020  1.215
 6J4  C4   C4A  single    1.463  0.020  1.463
 6J4  N1   C10  double    1.314  0.020  1.314
 6J4  C4A  C10  single    1.426  0.020  1.426
 6J4  C4A  C5   double    1.361  0.020  1.361
 6J4  C10  N10  single    1.366  0.020  1.366
 6J4  C5   C5A  single    1.402  0.020  1.402
 6J4  O2W  C2G  double    1.205  0.020  1.205
 6J4  N10  C1'  single    1.464  0.020  1.464
 6J4  N10  C9A  single    1.383  0.020  1.383
 6J4  O4'  C4'  single    1.403  0.020  1.403
 6J4  C5A  C9A  aromatic  1.416  0.020  1.416
 6J4  C5A  C6   aromatic  1.408  0.020  1.408
 6J4  O2V  C2G  single    1.322  0.020  1.322
 6J4  C1'  C2'  single    1.526  0.020  1.526
 6J4  C9A  C9   aromatic  1.395  0.020  1.395
 6J4  C4'  C5'  single    1.518  0.020  1.518
 6J4  C4'  C3'  single    1.537  0.020  1.537
 6J4  C6   C7   aromatic  1.364  0.020  1.364
 6J4  C2G  C1G  single    1.521  0.020  1.521
 6J4  C9   C8   aromatic  1.386  0.020  1.386
 6J4  C5'  O5'  single    1.435  0.020  1.435
 6J4  C7   C8   aromatic  1.408  0.020  1.408
 6J4  C8   O8M  single    1.333  0.020  1.333
 6J4  O3'  C3'  single    1.408  0.020  1.408
 6J4  C3G  C1G  single    1.539  0.020  1.539
 6J4  C3G  C4G  single    1.525  0.020  1.525
 6J4  C3'  C2'  single    1.533  0.020  1.533
 6J4  C2'  O2'  single    1.413  0.020  1.413
 6J4  O1P  P    double    1.483  0.020  1.483
 6J4  C1G  N1G  single    1.436  0.020  1.436
 6J4  O5'  P    single    1.584  0.020  1.584
 6J4  N1G  C5H  single    1.348  0.020  1.348
 6J4  P    O2P  single    1.588  0.020  1.588
 6J4  P    O3P  single    1.594  0.020  1.594
 6J4  C4G  C5G  single    1.511  0.020  1.511
 6J4  O6G  C5G  double    1.223  0.020  1.223
 6J4  C5G  N7G  single    1.345  0.020  1.345
 6J4  C5H  O5H  double    1.222  0.020  1.222
 6J4  C5H  C4H  single    1.508  0.020  1.508
 6J4  O3P  C1I  single    1.432  0.020  1.432
 6J4  C1I  C2I  single    1.514  0.020  1.514
 6J4  C1I  C3I  single    1.530  0.020  1.530
 6J4  C4H  C3H  single    1.527  0.020  1.527
 6J4  C3H  C1H  single    1.539  0.020  1.539
 6J4  N1H  C3I  single    1.343  0.020  1.343
 6J4  N1H  C1H  single    1.441  0.020  1.441
 6J4  O2T  C2H  double    1.205  0.020  1.205
 6J4  N7G  C1   single    1.437  0.020  1.437
 6J4  C3I  O3I  double    1.218  0.020  1.218
 6J4  C1H  C2H  single    1.518  0.020  1.518
 6J4  C2H  O2U  single    1.320  0.020  1.320
 6J4  C12  C13  single    1.504  0.020  1.504
 6J4  C12  C11  single    1.529  0.020  1.529
 6J4  C1   C11  single    1.533  0.020  1.533
 6J4  C1   C3   single    1.522  0.020  1.522
 6J4  C13  O14  double    1.205  0.020  1.205
 6J4  C13  O15  single    1.330  0.020  1.330
 6J4  C3   O3   double    1.204  0.020  1.204
 6J4  C3   O1   single    1.323  0.020  1.323
 6J4  N7G  H1   single    0.860  0.020  1.020
 6J4  C4G  H2   single    0.970  0.020  1.090
 6J4  C4G  H3   single    0.970  0.020  1.090
 6J4  C3G  H4   single    0.970  0.020  1.090
 6J4  C3G  H5   single    0.970  0.020  1.090
 6J4  C1G  H6   single    0.970  0.020  1.090
 6J4  O2V  H7   single    0.850  0.020  0.980
 6J4  N1G  H8   single    0.860  0.020  1.020
 6J4  C4H  H9   single    0.970  0.020  1.090
 6J4  C4H  H10  single    0.970  0.020  1.090
 6J4  C3H  H11  single    0.970  0.020  1.090
 6J4  C3H  H12  single    0.970  0.020  1.090
 6J4  C1H  H13  single    0.970  0.020  1.090
 6J4  O2U  H14  single    0.850  0.020  0.980
 6J4  N1H  H15  single    0.860  0.020  1.020
 6J4  C1I  H16  single    0.970  0.020  1.090
 6J4  C2I  H17  single    0.970  0.020  1.090
 6J4  C2I  H18  single    0.970  0.020  1.090
 6J4  C2I  H19  single    0.970  0.020  1.090
 6J4  O2P  H20  single    0.850  0.020  0.980
 6J4  C5'  H21  single    0.970  0.020  1.090
 6J4  C5'  H22  single    0.970  0.020  1.090
 6J4  C4'  H23  single    0.970  0.020  1.090
 6J4  O4'  H24  single    0.850  0.020  0.980
 6J4  C3'  H25  single    0.970  0.020  1.090
 6J4  O3'  H26  single    0.850  0.020  0.980
 6J4  C2'  H27  single    0.970  0.020  1.090
 6J4  O2'  H28  single    0.850  0.020  0.980
 6J4  C1'  H29  single    0.970  0.020  1.090
 6J4  C1'  H30  single    0.970  0.020  1.090
 6J4  C9   H31  single    0.930  0.020  1.080
 6J4  O8M  H32  single    0.850  0.020  0.980
 6J4  C7   H33  single    0.930  0.020  1.080
 6J4  C6   H34  single    0.930  0.020  1.080
 6J4  C5   H35  single    0.930  0.020  1.080
 6J4  N3   H37  single    0.860  0.020  1.020
 6J4  C1   H38  single    0.970  0.020  1.090
 6J4  C11  H39  single    0.970  0.020  1.090
 6J4  C11  H40  single    0.970  0.020  1.090
 6J4  O1   H41  single    0.850  0.020  0.980
 6J4  C12  H42  single    0.970  0.020  1.090
 6J4  C12  H43  single    0.970  0.020  1.090
 6J4  O15  H44  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
 6J4  N1H  C3I  C1I  114.00  3.000
 6J4  N1H  C3I  O3I  124.55  3.000
 6J4  C1I  C3I  O3I  121.40  3.000
 6J4  H16  C1I  O3P  109.53  3.000
 6J4  H16  C1I  C2I  109.20  3.000
 6J4  O3P  C1I  C2I  107.57  3.000
 6J4  H16  C1I  C3I  110.95  3.000
 6J4  C2I  C1I  C3I  109.89  3.000
 6J4  O3P  C1I  C3I  109.64  3.000
 6J4  H19  C2I  H18  109.01  3.000
 6J4  H19  C2I  H17  108.45  3.000
 6J4  H18  C2I  H17  107.96  3.000
 6J4  H19  C2I  C1I  111.10  3.000
 6J4  H18  C2I  C1I  110.39  3.000
 6J4  H17  C2I  C1I  109.84  3.000
 6J4  P    O3P  C1I  121.19  3.000
 6J4  O5'  P    O2P  103.83  3.000
 6J4  O2P  P    O1P  115.51  3.000
 6J4  O5'  P    O1P  115.84  3.000
 6J4  O2P  P    O3P  102.17  3.000
 6J4  O5'  P    O3P  101.42  3.000
 6J4  O1P  P    O3P  116.02  3.000
 6J4  H20  O2P  P    114.61  3.000
 6J4  C5'  O5'  P    124.19  3.000
 6J4  H22  C5'  H21  107.96  3.000
 6J4  H22  C5'  C4'  110.29  3.000
 6J4  H21  C5'  C4'  109.49  3.000
 6J4  H22  C5'  O5'  111.86  3.000
 6J4  H21  C5'  O5'  106.86  3.000
 6J4  C4'  C5'  O5'  110.27  3.000
 6J4  H23  C4'  C3'  107.69  3.000
 6J4  H23  C4'  O4'  111.62  3.000
 6J4  C3'  C4'  O4'  112.01  3.000
 6J4  H23  C4'  C5'  104.46  3.000
 6J4  C3'  C4'  C5'  113.15  3.000
 6J4  O4'  C4'  C5'  107.70  3.000
 6J4  H24  O4'  C4'  109.32  3.000
 6J4  H25  C3'  C2'  106.41  3.000
 6J4  H25  C3'  O3'  110.69  3.000
 6J4  C2'  C3'  O3'  111.15  3.000
 6J4  H25  C3'  C4'  108.96  3.000
 6J4  C2'  C3'  C4'  112.73  3.000
 6J4  O3'  C3'  C4'  106.93  3.000
 6J4  H26  O3'  C3'  108.98  3.000
 6J4  H27  C2'  C1'  109.24  3.000
 6J4  H27  C2'  O2'  109.88  3.000
 6J4  C1'  C2'  O2'  107.35  3.000
 6J4  H27  C2'  C3'  108.09  3.000
 6J4  O2'  C2'  C3'  110.43  3.000
 6J4  C1'  C2'  C3'  111.84  3.000
 6J4  H28  O2'  C2'  109.13  3.000
 6J4  H30  C1'  H29  105.83  3.000
 6J4  H30  C1'  N10  109.19  3.000
 6J4  H29  C1'  N10  106.76  3.000
 6J4  H30  C1'  C2'  110.99  3.000
 6J4  H29  C1'  C2'  111.73  3.000
 6J4  N10  C1'  C2'  112.06  3.000
 6J4  C10  N10  C9A  122.42  3.000
 6J4  C9A  N10  C1'  121.02  3.000
 6J4  C10  N10  C1'  116.54  3.000
 6J4  C5A  C9A  C9   118.89  3.000
 6J4  C9   C9A  N10  122.31  3.000
 6J4  C5A  C9A  N10  118.80  3.000
 6J4  H31  C9   C8   117.43  3.000
 6J4  H31  C9   C9A  122.44  3.000
 6J4  C8   C9   C9A  120.10  3.000
 6J4  C7   C8   O8M  121.81  3.000
 6J4  O8M  C8   C9   116.92  3.000
 6J4  C7   C8   C9   121.27  3.000
 6J4  H32  O8M  C8   111.37  3.000
 6J4  H33  C7   C6   120.79  3.000
 6J4  H33  C7   C8   120.41  3.000
 6J4  C6   C7   C8   118.80  3.000
 6J4  H34  C6   C5A  118.46  3.000
 6J4  H34  C6   C7   120.20  3.000
 6J4  C5A  C6   C7   121.34  3.000
 6J4  C5   C5A  C6   121.21  3.000
 6J4  C6   C5A  C9A  119.58  3.000
 6J4  C5   C5A  C9A  119.22  3.000
 6J4  H35  C5   C4A  120.05  3.000
 6J4  H35  C5   C5A  119.40  3.000
 6J4  C4A  C5   C5A  120.56  3.000
 6J4  C4A  C10  N1   123.61  3.000
 6J4  C4A  C10  N10  118.31  3.000
 6J4  N1   C10  N10  118.08  3.000
 6J4  C2   N1   C10  119.78  3.000
 6J4  C4   C4A  C10  118.24  3.000
 6J4  C10  C4A  C5   120.62  3.000
 6J4  C4   C4A  C5   121.14  3.000
 6J4  N3   C4   O4   122.45  3.000
 6J4  O4   C4   C4A  124.07  3.000
 6J4  N3   C4   C4A  113.47  3.000
 6J4  H37  N3   C2   116.42  3.000
 6J4  H37  N3   C4   117.30  3.000
 6J4  C2   N3   C4   126.28  3.000
 6J4  O2   C2   N3   119.07  3.000
 6J4  N3   C2   N1   118.62  3.000
 6J4  O2   C2   N1   122.31  3.000
 6J4  H15  N1H  C1H  116.91  3.000
 6J4  H15  N1H  C3I  118.78  3.000
 6J4  C1H  N1H  C3I  124.30  3.000
 6J4  H13  C1H  C3H  109.34  3.000
 6J4  H13  C1H  C2H  109.14  3.000
 6J4  C3H  C1H  C2H  108.83  3.000
 6J4  H13  C1H  N1H  108.46  3.000
 6J4  C2H  C1H  N1H  108.70  3.000
 6J4  C3H  C1H  N1H  112.33  3.000
 6J4  O2U  C2H  O2T  124.34  3.000
 6J4  O2U  C2H  C1H  111.65  3.000
 6J4  O2T  C2H  C1H  123.97  3.000
 6J4  H12  C3H  H11  107.12  3.000
 6J4  H12  C3H  C4H  110.04  3.000
 6J4  H11  C3H  C4H  109.63  3.000
 6J4  H12  C3H  C1H  108.56  3.000
 6J4  H11  C3H  C1H  109.56  3.000
 6J4  C4H  C3H  C1H  111.82  3.000
 6J4  H9   C4H  H10  107.70  3.000
 6J4  H10  C4H  C5H  108.85  3.000
 6J4  H9   C4H  C5H  109.98  3.000
 6J4  H10  C4H  C3H  109.83  3.000
 6J4  H9   C4H  C3H  110.20  3.000
 6J4  C5H  C4H  C3H  110.24  3.000
 6J4  N1G  C5H  O5H  122.03  3.000
 6J4  O5H  C5H  C4H  122.92  3.000
 6J4  N1G  C5H  C4H  115.03  3.000
 6J4  H14  O2U  C2H  110.56  3.000
 6J4  H8   N1G  C1G  120.12  3.000
 6J4  H8   N1G  C5H  118.91  3.000
 6J4  C1G  N1G  C5H  120.62  3.000
 6J4  H6   C1G  C3G  108.38  3.000
 6J4  H6   C1G  C2G  108.31  3.000
 6J4  C3G  C1G  C2G  108.53  3.000
 6J4  H6   C1G  N1G  108.71  3.000
 6J4  C3G  C1G  N1G  112.53  3.000
 6J4  C2G  C1G  N1G  110.28  3.000
 6J4  O2V  C2G  O2W  124.00  3.000
 6J4  O2V  C2G  C1G  111.55  3.000
 6J4  O2W  C2G  C1G  124.39  3.000
 6J4  H5   C3G  H4   106.62  3.000
 6J4  H5   C3G  C4G  110.06  3.000
 6J4  H4   C3G  C4G  107.23  3.000
 6J4  H5   C3G  C1G  107.60  3.000
 6J4  H4   C3G  C1G  110.48  3.000
 6J4  C4G  C3G  C1G  114.58  3.000
 6J4  H3   C4G  H2   105.44  3.000
 6J4  H3   C4G  C5G  107.06  3.000
 6J4  H2   C4G  C5G  110.80  3.000
 6J4  H3   C4G  C3G  107.82  3.000
 6J4  H2   C4G  C3G  110.80  3.000
 6J4  C5G  C4G  C3G  114.40  3.000
 6J4  N7G  C5G  O6G  122.37  3.000
 6J4  N7G  C5G  C4G  115.01  3.000
 6J4  O6G  C5G  C4G  122.60  3.000
 6J4  H7   O2V  C2G  110.47  3.000
 6J4  H1   N7G  C1   118.98  3.000
 6J4  H1   N7G  C5G  119.05  3.000
 6J4  C1   N7G  C5G  121.95  3.000
 6J4  H38  C1   C11  108.67  3.000
 6J4  H38  C1   C3   106.17  3.000
 6J4  C11  C1   C3   108.88  3.000
 6J4  H38  C1   N7G  110.12  3.000
 6J4  C3   C1   N7G  112.80  3.000
 6J4  C11  C1   N7G  110.06  3.000
 6J4  O1   C3   O3   124.11  3.000
 6J4  O1   C3   C1   113.10  3.000
 6J4  O3   C3   C1   122.73  3.000
 6J4  H40  C11  H39  106.98  3.000
 6J4  H40  C11  C12  111.16  3.000
 6J4  H39  C11  C12  109.24  3.000
 6J4  H40  C11  C1   109.11  3.000
 6J4  H39  C11  C1   108.59  3.000
 6J4  C12  C11  C1   111.61  3.000
 6J4  H43  C12  H42  107.11  3.000
 6J4  H43  C12  C13  108.23  3.000
 6J4  H42  C12  C13  106.91  3.000
 6J4  H43  C12  C11  110.02  3.000
 6J4  H42  C12  C11  110.56  3.000
 6J4  C13  C12  C11  113.74  3.000
 6J4  O15  C13  O14  123.14  3.000
 6J4  O15  C13  C12  112.09  3.000
 6J4  O14  C13  C12  124.76  3.000
 6J4  H44  O15  C13  109.95  3.000
 6J4  H41  O1   C3   109.86  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
 6J4  CONST_01  C7   C6   C5A  C9A     0.00   0.0  0
 6J4  CONST_02  C7   C8   C9   C9A     0.00   0.0  0
 6J4  CONST_03  C6   C5A  C9A  C9      0.00   0.0  0
 6J4  CONST_04  C6   C7   C8   C9      0.00   0.0  0
 6J4  CONST_05  C5A  C9A  C9   C8      0.00   0.0  0
 6J4  CONST_06  C5A  C6   C7   C8      0.00   0.0  0
 6J4  CONST_07  C2   N1   C10  N10   180.00   0.0  0
 6J4  CONST_08  N1   C10  N10  C9A   180.00   0.0  0
 6J4  CONST_09  C4A  C10  N10  C9A     0.00   0.0  0
 6J4  CONST_10  N3   C2   N1   C10     0.00   0.0  0
 6J4  CONST_11  C4   N3   C2   N1      0.00   0.0  0
 6J4  CONST_12  C2   N3   C4   C4A     0.00   0.0  0
 6J4  CONST_13  C2   N1   C10  C4A     0.00   0.0  0
 6J4  CONST_14  O8M  C8   C9   C9A   180.00   0.0  0
 6J4  CONST_15  C6   C7   C8   O8M   180.00   0.0  0
 6J4  CONST_16  N1   C10  N10  C1'     0.00   0.0  0
 6J4  CONST_17  C4A  C10  N10  C1'   180.00   0.0  0
 6J4  CONST_18  O2   C2   N1   C10   180.00   0.0  0
 6J4  CONST_19  O2   C2   N3   C4    180.00   0.0  0
 6J4  CONST_20  C2   N3   C4   O4    180.00   0.0  0
 6J4  CONST_21  H31  C9   C9A  N10     0.00   0.0  0
 6J4  CONST_22  H34  C6   C5A  C9A   180.00   0.0  0
 6J4  CONST_23  H33  C7   C8   C9    180.00   0.0  0
 6J4  CONST_24  H34  C6   C7   C8    180.00   0.0  0
 6J4  CONST_25  H31  C9   C8   C7    180.00   0.0  0
 6J4  CONST_26  H31  C9   C9A  C5A   180.00   0.0  0
 6J4  CONST_27  H33  C7   C6   C5A   180.00   0.0  0
 6J4  CONST_28  H34  C6   C5A  C5      0.00   0.0  0
 6J4  CONST_29  H37  N3   C2   N1    180.00   0.0  0
 6J4  CONST_30  H37  N3   C4   C4A   180.00   0.0  0
 6J4  CONST_31  H37  N3   C4   O4      0.00   0.0  0
 6J4  CONST_32  H37  N3   C2   O2      0.00   0.0  0
 6J4  CONST_33  C1H  N1H  C3I  O3I     0.00   0.0  0
 6J4  CONST_34  C1H  N1H  C3I  C1I   180.00   0.0  0
 6J4  CONST_35  C1G  N1G  C5H  C4H   180.00   0.0  0
 6J4  CONST_36  C1G  N1G  C5H  O5H     0.00   0.0  0
 6J4  CONST_37  C1   N7G  C5G  C4G   180.00   0.0  0
 6J4  CONST_38  C1   N7G  C5G  O6G     0.00   0.0  0
 6J4  CONST_39  H15  N1H  C3I  O3I   180.00   0.0  0
 6J4  CONST_40  H15  N1H  C3I  C1I     0.00   0.0  0
 6J4  CONST_41  H8   N1G  C5H  C4H     0.00   0.0  0
 6J4  CONST_42  H8   N1G  C5H  O5H   180.00   0.0  0
 6J4  CONST_43  H1   N7G  C5G  C4G     0.00   0.0  0
 6J4  CONST_44  H1   N7G  C5G  O6G   180.00   0.0  0
 6J4  CONST_45  H14  O2U  C2H  C1H   180.00   0.0  0
 6J4  CONST_46  H14  O2U  C2H  O2T     0.00   0.0  0
 6J4  CONST_47  H7   O2V  C2G  C1G   180.00   0.0  0
 6J4  CONST_48  H7   O2V  C2G  O2W     0.00   0.0  0
 6J4  CONST_49  H41  O1   C3   C1    180.00   0.0  0
 6J4  CONST_50  H41  O1   C3   O3      0.00   0.0  0
 6J4  CONST_51  H44  O15  C13  C12   180.00   0.0  0
 6J4  CONST_52  H44  O15  C13  O14     0.00   0.0  0
 6J4  Var_01    C4   C4A  C5   C5A   179.78   0.0  0
 6J4  Var_02    C10  C4A  C5   C5A    -0.69   0.0  0
 6J4  Var_03    H35  C5   C4A  C10   179.61   0.0  0
 6J4  Var_04    H35  C5   C4A  C4      0.07   0.0  0
 6J4  Var_05    C10  N10  C1'  C2'   -81.93  30.0  2
 6J4  Var_06    C9A  N10  C1'  C2'    99.41  30.0  2
 6J4  Var_07    H29  C1'  N10  C9A  -137.96  30.0  3
 6J4  Var_08    H30  C1'  N10  C9A   -23.98  30.0  3
 6J4  Var_09    H29  C1'  N10  C10    40.70  30.0  3
 6J4  Var_10    H30  C1'  N10  C10   154.68  30.0  3
 6J4  Var_11    O1P  P    O3P  C1I    62.59  30.0  1
 6J4  Var_12    O5'  P    O3P  C1I   -63.81  30.0  1
 6J4  Var_13    O2P  P    O3P  C1I  -170.85  30.0  1
 6J4  Var_14    C5'  O5'  P    O3P   164.70  30.0  2
 6J4  Var_15    C4'  C5'  O5'  P    -122.76  30.0  1
 6J4  Var_16    C5'  O5'  P    O1P    38.18  30.0  2
 6J4  Var_17    C5'  O5'  P    O2P   -89.56  30.0  2
 6J4  Var_18    C5H  C4H  C3H  C1H   171.78  30.0  2
 6J4  Var_19    N1G  C5H  C4H  C3H  -105.13  30.0  1
 6J4  Var_20    O5H  C5H  C4H  C3H    73.47  30.0  1
 6J4  Var_21    C5G  C4G  C3G  C1G   -50.36  30.0  3
 6J4  Var_22    O6G  C5G  C4G  C3G   -47.42  30.0  3
 6J4  Var_23    N7G  C5G  C4G  C3G   134.03  30.0  3
 6J4  Var_24    C13  C12  C11  C1    177.96  30.0  2
 6J4  Var_25    O14  C13  C12  C11   129.88  30.0  3
 6J4  Var_26    O15  C13  C12  C11   -50.70  30.0  3
 6J4  Var_27    H21  C5'  O5'  P     118.32  30.0  1
 6J4  Var_28    H22  C5'  O5'  P       0.36  30.0  1
 6J4  Var_29    H9   C4H  C3H  C1H    50.20  30.0  2
 6J4  Var_30    H10  C4H  C3H  C1H   -68.29  30.0  2
 6J4  Var_31    H11  C3H  C4H  C5H   -66.51  30.0  3
 6J4  Var_32    H12  C3H  C4H  C5H    51.05  30.0  3
 6J4  Var_33    H9   C4H  C5H  O5H  -164.82  30.0  3
 6J4  Var_34    H10  C4H  C5H  O5H   -47.05  30.0  3
 6J4  Var_35    H9   C4H  C5H  N1G    16.58  30.0  3
 6J4  Var_36    H10  C4H  C5H  N1G   134.34  30.0  3
 6J4  Var_37    H2   C4G  C3G  C1G    75.76  30.0  3
 6J4  Var_38    H3   C4G  C3G  C1G  -169.32  30.0  3
 6J4  Var_39    H4   C3G  C4G  C5G  -173.36  30.0  2
 6J4  Var_40    H5   C3G  C4G  C5G    71.05  30.0  2
 6J4  Var_41    H2   C4G  C5G  O6G  -173.55  30.0  1
 6J4  Var_42    H3   C4G  C5G  O6G    71.96  30.0  1
 6J4  Var_43    H2   C4G  C5G  N7G     7.91  30.0  1
 6J4  Var_44    H3   C4G  C5G  N7G  -106.58  30.0  1
 6J4  Var_45    H42  C12  C11  C1     57.67  30.0  2
 6J4  Var_46    H43  C12  C11  C1    -60.44  30.0  2
 6J4  Var_47    H39  C11  C12  C13   -61.95  30.0  3
 6J4  Var_48    H40  C11  C12  C13    55.88  30.0  3
 6J4  Var_49    H42  C12  C13  O14  -107.80  30.0  2
 6J4  Var_50    H43  C12  C13  O14     7.29  30.0  2
 6J4  Var_51    H42  C12  C13  O15    71.63  30.0  2
 6J4  Var_52    H43  C12  C13  O15  -173.29  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
 6J4  chir_01  C1I  O3P  C2I  C3I  negativ
 6J4  chir_03  C4'  O4'  C5'  C3'  positiv
 6J4  chir_04  C3'  O3'  C2'  C4'  negativ
 6J4  chir_05  C2'  O2'  C3'  C1'  positiv
 6J4  chir_06  C1H  C3H  N1H  C2H  positiv
 6J4  chir_07  C1G  N1G  C2G  C3G  positiv
 6J4  chir_08  C1   N7G  C11  C3   negativ
 6J4  chir_09  P    O5'  O2P  O3P  both

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
 6J4  plan-1  C1H  0.020
 6J4  plan-1  C2H  0.020
 6J4  plan-1  O2T  0.020
 6J4  plan-1  O2U  0.020
 6J4  plan-1  H14  0.020
 6J4  plan-2  C1G  0.020
 6J4  plan-2  C2G  0.020
 6J4  plan-2  O2W  0.020
 6J4  plan-2  O2V  0.020
 6J4  plan-2  H7   0.020
 6J4  plan-3  C1   0.020
 6J4  plan-3  C3   0.020
 6J4  plan-3  O3   0.020
 6J4  plan-3  O1   0.020
 6J4  plan-3  H41  0.020
 6J4  plan-4  C12  0.020
 6J4  plan-4  C13  0.020
 6J4  plan-4  O14  0.020
 6J4  plan-4  O15  0.020
 6J4  plan-4  H44  0.020
 6J4  plan-5  C3I  0.020
 6J4  plan-5  O3I  0.020
 6J4  plan-5  C1I  0.020
 6J4  plan-5  N1H  0.020
 6J4  plan-5  C1H  0.020
 6J4  plan-5  H15  0.020
 6J4  plan-6  C4H  0.020
 6J4  plan-6  C5H  0.020
 6J4  plan-6  O5H  0.020
 6J4  plan-6  N1G  0.020
 6J4  plan-6  C1G  0.020
 6J4  plan-6  H8   0.020
 6J4  plan-7  C4G  0.020
 6J4  plan-7  C5G  0.020
 6J4  plan-7  O6G  0.020
 6J4  plan-7  N7G  0.020
 6J4  plan-7  C1   0.020
 6J4  plan-7  H1   0.020
 6J4  plan-8  C1'  0.020
 6J4  plan-8  N10  0.020
 6J4  plan-8  C9A  0.020
 6J4  plan-8  C9   0.020
 6J4  plan-8  C8   0.020
 6J4  plan-8  O8M  0.020
 6J4  plan-8  C7   0.020
 6J4  plan-8  C6   0.020
 6J4  plan-8  C5A  0.020
 6J4  plan-8  C5   0.020
 6J4  plan-8  C10  0.020
 6J4  plan-8  N1   0.020
 6J4  plan-8  C4A  0.020
 6J4  plan-8  C4   0.020
 6J4  plan-8  O4   0.020
 6J4  plan-8  N3   0.020
 6J4  plan-8  C2   0.020
 6J4  plan-8  O2   0.020
 6J4  plan-8  H31  0.020
 6J4  plan-8  H33  0.020
 6J4  plan-8  H34  0.020
 6J4  plan-8  H35  0.020
 6J4  plan-8  H37  0.020

