# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Sun Nov 20 20:02:30 2022
#   Inital geometry file: a 181 line input string
#   Ligand name: 3'-deoxy-3'-({[7-(diethylamino)-2-oxo-2H-chromen-3-yl]carbonyl}amino)-5'-O-[(phosphonatooxy)phosphinato]adenosine
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CCN(CC)c1ccc2C=C(C(=O)N[C@H]3[C@@H](O)[C@@H](O[C@@H]3CO[P](O)(=O)O[P](O)(O)=O)n4cnc5c(N)ncnc45)C(=O)Oc2c1
#
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
 J7V  J7V  "3'-(7-diethylaminocoumarin-3-carbonylamino)-3'-deoxy-ADP"  ligand  74  45  .  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_J7V
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
 J7V  PBR   P  P     0   1.486  -1.0924    5.9206  16.3621
 J7V  OAI   O  O     0  -0.694  -0.3067    4.7053  16.6542
 J7V  OAF   O  OH1   0  -0.708  -0.5612    7.3199  16.8697
 J7V  OAJ   O  OH1   0  -0.713  -1.3064    6.1461  14.8162
 J7V  PBS   P  P     0   1.484  -3.3979    4.5204  17.4594
 J7V  OAK   O  O     0  -0.664  -4.6082    4.8341  18.2269
 J7V  OAG   O  OH1   0  -0.738  -2.3820    3.6089  18.2660
 J7V  OBA   O  O2    0  -0.684  -2.5802    5.8475  17.0171
 J7V  OAY   O  O2    0  -0.593  -3.6072    3.8477  16.0278
 J7V  CAT   C  CH2   0  -0.200  -4.5021    2.7349  15.8958
 J7V  CBM   C  CH1   0   0.011  -4.1370    1.9228  14.6783
 J7V  OAZ   O  O2    0  -0.493  -4.2573    2.7133  13.4967
 J7V  CBN   C  CH1   0  -0.167  -2.7135    1.3350  14.6719
 J7V  CBL   C  CH1   0  -0.035  -1.9495    2.3024  13.7657
 J7V  OAH   O  OH1   0  -0.671  -0.8794    1.6852  13.1267
 J7V  CBO   C  CH1   0   0.229  -3.0550    2.7922  12.8113
 J7V  N9    N  NR5   0  -0.551  -2.8463    4.1726  12.3980
 J7V  C8    C  CR15  0   0.108  -3.6951    5.2401  12.4925
 J7V  N7    N  N     0  -0.456  -3.2098    6.3289  11.9662
 J7V  C5    C  CR56  0   0.003  -1.9757    5.9632  11.4973
 J7V  C6    C  CR6   0   0.466  -0.9477    6.6599  10.8333
 J7V  N6    N  NH2   0  -0.812  -1.0379    7.9483  10.5106
 J7V  N1    N  N     0  -0.473   0.1671    5.9856  10.5196
 J7V  C2    C  CR16  0   0.069   0.2699    4.7043  10.8472
 J7V  N3    N  N     0  -0.525  -0.6220    3.9472  11.4665
 J7V  C4    C  CR56  0   0.538  -1.7327    4.6269  11.7624
 J7V  CAA   C  CH3   0  -0.654  -2.5100  -10.4407  14.1221
 J7V  CAB   C  CH3   0  -0.657  -4.0554   -8.5474  10.3226
 J7V  CAM   C  CR16  0  -0.347  -3.5750   -7.1881  14.6192
 J7V  CAN   C  CR16  0  -0.291  -3.6036   -5.9502  15.1954
 J7V  CAP   C  CR16  0  -0.463  -2.9148   -6.1939  12.5045
 J7V  CAQ   C  CR16  0  -0.141  -3.3287   -3.4826  14.9748
 J7V  CAR   C  CH2   0  -0.346  -3.6581   -9.7695  13.3835
 J7V  CAS   C  CH2   0  -0.347  -2.8857   -8.7672  11.2714
 J7V  NAX   N  NH1   0  -0.688  -2.6865    0.0044  14.1178
 J7V  OBB   O  O     0  -0.465  -2.6077   -3.8843  12.3758
 J7V  CBC   C  C     0   0.586  -3.1055   -1.0491  14.8366
 J7V  CBE   C  CR6   0   0.437  -3.2449   -7.3528  13.2410
 J7V  CBF   C  CR6   0  -0.371  -3.0035   -2.3974  14.2125
 J7V  CBG   C  CR6   0   0.574  -2.5887   -2.6073  12.8419
 J7V  CBH   C  CR66  0  -0.011  -3.2920   -4.7918  14.4625
 J7V  CBI   C  CR66  0   0.428  -2.9371   -4.9638  13.1197
 J7V  HAF   H  HOH1  0   0.513  -0.2827    7.3562  17.7967
 J7V  HAJ   H  HOH1  0   0.509  -1.8587    6.8910  14.5359
 J7V  HAG   H  HOH1  0   0.494  -1.4960    3.5354  17.8639
 J7V  HAT   H  HCH2  0   0.256  -4.4566    2.0755  16.7668
 J7V  HATA  H  HCH2  0   0.271  -5.5234    3.1093  15.8046
 J7V  HBM   H  HCH1  0   0.279  -4.8734    1.1166  14.6257
 J7V  HBN   H  HCH1  0   0.294  -2.2892    1.3263  15.6785
 J7V  HBL   H  HCH1  0   0.259  -1.6250    3.1528  14.3784
 J7V  HOAH  H  HOH1  0   0.464  -0.5306    2.3228  12.4722
 J7V  HBO   H  HCH1  0   0.263  -3.0739    2.1744  11.9035
 J7V  H8    H  HCR5  0   0.297  -4.6645    5.1581  12.9572
 J7V  HN6   H  HNH2  0   0.413  -1.8640    8.4815  10.7188
 J7V  HN6A  H  HNH2  0   0.405  -0.2853    8.4035  10.0228
 J7V  H2    H  HCR6  0   0.259   1.2004    4.2195  10.5737
 J7V  HAA   H  HCH3  0   0.233  -1.7169  -10.7299  13.4317
 J7V  HAAA  H  HCH3  0   0.232  -2.0785   -9.7821  14.8764
 J7V  HAAB  H  HCH3  0   0.235  -2.8613  -11.3422  14.6245
 J7V  HAB   H  HCH3  0   0.233  -4.8793   -9.2212  10.5595
 J7V  HABA  H  HCH3  0   0.233  -4.4289   -7.5246  10.3746
 J7V  HABB  H  HCH3  0   0.236  -3.7479   -8.7410   9.2948
 J7V  HAM   H  HCR6  0   0.277  -3.8041   -8.0433  15.2362
 J7V  HAN   H  HCR6  0   0.272  -3.8659   -5.8537  16.2417
 J7V  HAP   H  HCR6  0   0.287  -2.6546   -6.2399  11.4571
 J7V  HAQ   H  HCR6  0   0.286  -3.6277   -3.3339  16.0056
 J7V  HAR   H  HCH2  0   0.267  -4.0809  -10.4579  12.6504
 J7V  HARA  H  HCH2  0   0.255  -4.4746   -9.5376  14.0672
 J7V  HAS   H  HCH2  0   0.269  -2.5155   -9.7880  11.1716
 J7V  HASA  H  HCH2  0   0.256  -2.0440   -8.1255  11.0080
 J7V  HNAX  H  HNH1  0   0.415  -2.2621   -0.1562  13.2143
 J7V  NBP   N  NT    0  -0.490  -3.2475   -8.5726  12.6659
 J7V  OAD   O  O     0  -0.494  -3.5612   -0.9221  15.9687
 J7V  OAE   O  O     0  -0.439  -2.2255   -1.7649  12.0508

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
 J7V  N1   C2    aromatic  1.326  0.020  1.326
 J7V  N1   C6    aromatic  1.340  0.020  1.340
 J7V  C2   N3    aromatic  1.324  0.020  1.324
 J7V  N3   C4    aromatic  1.335  0.020  1.335
 J7V  C4   C5    aromatic  1.384  0.020  1.384
 J7V  C4   N9    aromatic  1.360  0.020  1.360
 J7V  C5   C6    aromatic  1.408  0.020  1.408
 J7V  C5   N7    aromatic  1.370  0.020  1.370
 J7V  C6   N6    single    1.331  0.020  1.331
 J7V  N7   C8    aromatic  1.303  0.020  1.303
 J7V  C8   N9    aromatic  1.367  0.020  1.367
 J7V  N9   CBO   single    1.456  0.020  1.456
 J7V  CAA  CAR   single    1.521  0.020  1.521
 J7V  CAB  CAS   single    1.522  0.020  1.522
 J7V  OAD  CBC   double    1.227  0.020  1.227
 J7V  OAE  CBG   double    1.211  0.020  1.211
 J7V  OAF  PBR   single    1.580  0.020  1.580
 J7V  OAG  PBS   single    1.585  0.020  1.585
 J7V  OAH  CBL   single    1.391  0.020  1.391
 J7V  OAI  PBR   double    1.476  0.020  1.476
 J7V  OAJ  PBR   single    1.577  0.020  1.577
 J7V  OAK  PBS   double    1.467  0.020  1.467
 J7V  CAM  CAN   aromatic  1.366  0.020  1.366
 J7V  CAM  CBE   aromatic  1.427  0.020  1.427
 J7V  CAN  CBH   aromatic  1.406  0.020  1.406
 J7V  CAP  CBE   aromatic  1.412  0.020  1.412
 J7V  CAP  CBI   aromatic  1.376  0.020  1.376
 J7V  CAQ  CBF   double    1.365  0.020  1.365
 J7V  CAQ  CBH   single    1.406  0.020  1.406
 J7V  CAR  NBP   single    1.455  0.020  1.455
 J7V  CAS  NBP   single    1.454  0.020  1.454
 J7V  CAT  OAY   single    1.434  0.020  1.434
 J7V  CAT  CBM   single    1.508  0.020  1.508
 J7V  NAX  CBC   single    1.342  0.020  1.342
 J7V  NAX  CBN   single    1.442  0.020  1.442
 J7V  OAY  PBS   single    1.596  0.020  1.596
 J7V  OAZ  CBM   single    1.427  0.020  1.427
 J7V  OAZ  CBO   single    1.386  0.020  1.386
 J7V  OBA  PBR   single    1.627  0.020  1.627
 J7V  OBA  PBS   single    1.620  0.020  1.620
 J7V  OBB  CBG   single    1.360  0.020  1.360
 J7V  OBB  CBI   single    1.352  0.020  1.352
 J7V  CBC  CBF   single    1.489  0.020  1.489
 J7V  CBE  NBP   single    1.349  0.020  1.349
 J7V  CBF  CBG   single    1.447  0.020  1.447
 J7V  CBH  CBI   aromatic  1.400  0.020  1.400
 J7V  CBL  CBN   single    1.530  0.020  1.530
 J7V  CBL  CBO   single    1.540  0.020  1.540
 J7V  CBM  CBN   single    1.540  0.020  1.540
 J7V  C2   H2    single    0.930  0.020  1.080
 J7V  N6   HN6   single    0.860  0.020  1.020
 J7V  N6   HN6A  single    0.860  0.020  1.020
 J7V  C8   H8    single    0.930  0.020  1.080
 J7V  CAA  HAA   single    0.970  0.020  1.090
 J7V  CAA  HAAA  single    0.970  0.020  1.090
 J7V  CAA  HAAB  single    0.970  0.020  1.090
 J7V  CAB  HAB   single    0.970  0.020  1.090
 J7V  CAB  HABA  single    0.970  0.020  1.090
 J7V  CAB  HABB  single    0.970  0.020  1.090
 J7V  OAH  HOAH  single    0.850  0.020  0.980
 J7V  CAM  HAM   single    0.930  0.020  1.080
 J7V  CAN  HAN   single    0.930  0.020  1.080
 J7V  CAP  HAP   single    0.930  0.020  1.080
 J7V  CAQ  HAQ   single    0.930  0.020  1.080
 J7V  CAR  HAR   single    0.970  0.020  1.090
 J7V  CAR  HARA  single    0.970  0.020  1.090
 J7V  CAS  HAS   single    0.970  0.020  1.090
 J7V  CAS  HASA  single    0.970  0.020  1.090
 J7V  CAT  HAT   single    0.970  0.020  1.090
 J7V  CAT  HATA  single    0.970  0.020  1.090
 J7V  NAX  HNAX  single    0.860  0.020  1.020
 J7V  CBL  HBL   single    0.970  0.020  1.090
 J7V  CBM  HBM   single    0.970  0.020  1.090
 J7V  CBN  HBN   single    0.970  0.020  1.090
 J7V  CBO  HBO   single    0.970  0.020  1.090
 J7V  OAG  HAG   single    0.850  0.020  0.980
 J7V  OAJ  HAJ   single    0.850  0.020  0.980
 J7V  OAF  HAF   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
 J7V  OBA   PBR  OAJ   106.08  3.000
 J7V  OBA   PBR  OAF   102.58  3.000
 J7V  OAJ   PBR  OAF   103.53  3.000
 J7V  OBA   PBR  OAI   111.71  3.000
 J7V  OAJ   PBR  OAI   112.58  3.000
 J7V  OAF   PBR  OAI   119.11  3.000
 J7V  HAF   OAF  PBR   115.92  3.000
 J7V  HAJ   OAJ  PBR   118.10  3.000
 J7V  OAY   PBS  OBA    99.59  3.000
 J7V  OBA   PBS  OAG   106.64  3.000
 J7V  OAY   PBS  OAG   107.35  3.000
 J7V  OBA   PBS  OAK   112.58  3.000
 J7V  OAY   PBS  OAK   116.83  3.000
 J7V  OAG   PBS  OAK   112.67  3.000
 J7V  HAG   OAG  PBS   114.55  3.000
 J7V  PBS   OBA  PBR   127.45  3.000
 J7V  CAT   OAY  PBS   119.45  3.000
 J7V  HATA  CAT  HAT   108.20  3.000
 J7V  HATA  CAT  CBM   110.10  3.000
 J7V  HAT   CAT  CBM   107.95  3.000
 J7V  HATA  CAT  OAY   108.99  3.000
 J7V  HAT   CAT  OAY   111.63  3.000
 J7V  CBM   CAT  OAY   109.94  3.000
 J7V  HBM   CBM  CBN   109.94  3.000
 J7V  HBM   CBM  OAZ   108.18  3.000
 J7V  CBN   CBM  OAZ   106.62  3.000
 J7V  HBM   CBM  CAT   105.83  3.000
 J7V  CBN   CBM  CAT   115.63  3.000
 J7V  OAZ   CBM  CAT   110.47  3.000
 J7V  CBO   OAZ  CBM   111.58  3.000
 J7V  HBN   CBN  NAX   109.85  3.000
 J7V  HBN   CBN  CBL   110.91  3.000
 J7V  NAX   CBN  CBL   110.28  3.000
 J7V  HBN   CBN  CBM   110.99  3.000
 J7V  CBL   CBN  CBM   102.87  3.000
 J7V  NAX   CBN  CBM   111.78  3.000
 J7V  HBL   CBL  CBO   108.17  3.000
 J7V  HBL   CBL  OAH   111.90  3.000
 J7V  CBO   CBL  OAH   114.11  3.000
 J7V  HBL   CBL  CBN   107.88  3.000
 J7V  CBO   CBL  CBN   102.10  3.000
 J7V  OAH   CBL  CBN   112.07  3.000
 J7V  HOAH  OAH  CBL   107.01  3.000
 J7V  HBO   CBO  N9    107.53  3.000
 J7V  HBO   CBO  CBL   110.23  3.000
 J7V  N9    CBO  CBL   111.99  3.000
 J7V  HBO   CBO  OAZ   111.20  3.000
 J7V  CBL   CBO  OAZ   107.34  3.000
 J7V  N9    CBO  OAZ   108.58  3.000
 J7V  C4    N9   C8    106.25  3.000
 J7V  C8    N9   CBO   129.18  3.000
 J7V  C4    N9   CBO   124.51  3.000
 J7V  H8    C8   N7    124.93  3.000
 J7V  H8    C8   N9    121.91  3.000
 J7V  N7    C8   N9    113.16  3.000
 J7V  C5    N7   C8    104.52  3.000
 J7V  C4    C5   C6    116.09  3.000
 J7V  C6    C5   N7    133.40  3.000
 J7V  C4    C5   N7    110.51  3.000
 J7V  N1    C6   N6    119.12  3.000
 J7V  N6    C6   C5    122.93  3.000
 J7V  N1    C6   C5    117.95  3.000
 J7V  HN6A  N6   HN6   118.39  3.000
 J7V  HN6A  N6   C6    120.32  3.000
 J7V  HN6   N6   C6    121.26  3.000
 J7V  C2    N1   C6    119.52  3.000
 J7V  H2    C2   N3    116.14  3.000
 J7V  H2    C2   N1    115.85  3.000
 J7V  N3    C2   N1    128.01  3.000
 J7V  C4    N3   C2    111.90  3.000
 J7V  N3    C4   C5    126.52  3.000
 J7V  C5    C4   N9    105.56  3.000
 J7V  N3    C4   N9    127.91  3.000
 J7V  HAAB  CAA  HAAA  107.95  3.000
 J7V  HAAB  CAA  HAA   107.87  3.000
 J7V  HAAA  CAA  HAA   108.08  3.000
 J7V  HAAB  CAA  CAR   110.21  3.000
 J7V  HAAA  CAA  CAR   111.59  3.000
 J7V  HAA   CAA  CAR   111.00  3.000
 J7V  HABB  CAB  HABA  107.96  3.000
 J7V  HABB  CAB  HAB   107.96  3.000
 J7V  HABA  CAB  HAB   108.09  3.000
 J7V  HABB  CAB  CAS   110.20  3.000
 J7V  HABA  CAB  CAS   111.65  3.000
 J7V  HAB   CAB  CAS   110.85  3.000
 J7V  HAM   CAM  CBE   120.66  3.000
 J7V  HAM   CAM  CAN   118.20  3.000
 J7V  CBE   CAM  CAN   121.13  3.000
 J7V  HAN   CAN  CBH   118.94  3.000
 J7V  HAN   CAN  CAM   119.57  3.000
 J7V  CBH   CAN  CAM   121.49  3.000
 J7V  HAP   CAP  CBI   118.40  3.000
 J7V  HAP   CAP  CBE   121.80  3.000
 J7V  CBI   CAP  CBE   119.79  3.000
 J7V  HAQ   CAQ  CBH   118.78  3.000
 J7V  HAQ   CAQ  CBF   119.19  3.000
 J7V  CBH   CAQ  CBF   122.03  3.000
 J7V  HARA  CAR  HAR   105.40  3.000
 J7V  HARA  CAR  NBP   110.23  3.000
 J7V  HAR   CAR  NBP   107.29  3.000
 J7V  HARA  CAR  CAA   110.77  3.000
 J7V  HAR   CAR  CAA   109.89  3.000
 J7V  NBP   CAR  CAA   112.92  3.000
 J7V  HASA  CAS  HAS   105.46  3.000
 J7V  HASA  CAS  NBP   110.18  3.000
 J7V  HAS   CAS  NBP   107.31  3.000
 J7V  HASA  CAS  CAB   110.95  3.000
 J7V  HAS   CAS  CAB   109.82  3.000
 J7V  NBP   CAS  CAB   112.79  3.000
 J7V  HNAX  NAX  CBC   119.00  3.000
 J7V  HNAX  NAX  CBN   119.87  3.000
 J7V  CBC   NAX  CBN   120.84  3.000
 J7V  CBI   OBB  CBG   124.39  3.000
 J7V  CBF   CBC  NAX   117.69  3.000
 J7V  CBF   CBC  OAD   120.38  3.000
 J7V  NAX   CBC  OAD   121.92  3.000
 J7V  NBP   CBE  CAP   121.36  3.000
 J7V  NBP   CBE  CAM   121.06  3.000
 J7V  CAP   CBE  CAM   117.59  3.000
 J7V  CBG   CBF  CBC   123.22  3.000
 J7V  CBG   CBF  CAQ   118.79  3.000
 J7V  CBC   CBF  CAQ   117.99  3.000
 J7V  CBF   CBG  OBB   117.19  3.000
 J7V  CBF   CBG  OAE   127.12  3.000
 J7V  OBB   CBG  OAE   115.69  3.000
 J7V  CBI   CBH  CAQ   118.07  3.000
 J7V  CBI   CBH  CAN   117.07  3.000
 J7V  CAQ   CBH  CAN   124.85  3.000
 J7V  CBH   CBI  OBB   119.45  3.000
 J7V  CBH   CBI  CAP   122.89  3.000
 J7V  OBB   CBI  CAP   117.65  3.000
 J7V  CBE   NBP  CAS   121.98  3.000
 J7V  CBE   NBP  CAR   122.31  3.000
 J7V  CAS   NBP  CAR   115.68  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
 J7V  CONST_01  C2    N3   C4   N9    180.00   0.0  0
 J7V  CONST_02  C6    C5   C4   N9    180.00   0.0  0
 J7V  CONST_03  N7    C5   C4   N9      0.00   0.0  0
 J7V  CONST_04  C5    N7   C8   N9      0.00   0.0  0
 J7V  CONST_05  C4    C5   N7   C8      0.00   0.0  0
 J7V  CONST_06  C6    C5   N7   C8    180.00   0.0  0
 J7V  CONST_07  N3    C4   N9   C8    180.00   0.0  0
 J7V  CONST_08  C5    C4   N9   C8      0.00   0.0  0
 J7V  CONST_09  N3    C4   C5   N7    180.00   0.0  0
 J7V  CONST_10  N1    C6   C5   N7    180.00   0.0  0
 J7V  CONST_11  C4    N9   C8   N7      0.00   0.0  0
 J7V  CONST_12  C2    N3   C4   C5      0.00   0.0  0
 J7V  CONST_13  C2    N1   C6   C5      0.00   0.0  0
 J7V  CONST_14  N3    C2   N1   C6      0.00   0.0  0
 J7V  CONST_15  N3    C4   C5   C6      0.00   0.0  0
 J7V  CONST_16  C4    N3   C2   N1      0.00   0.0  0
 J7V  CONST_17  C4    C5   C6   N1      0.00   0.0  0
 J7V  CONST_18  CBI   CBH  CAN  CAM     0.00   0.0  0
 J7V  CONST_19  CBI   CAP  CBE  CAM     0.00   0.0  0
 J7V  CONST_20  CAP   CBE  CAM  CAN     0.00   0.0  0
 J7V  CONST_21  CAP   CBI  CBH  CAN     0.00   0.0  0
 J7V  CONST_22  CBH   CAN  CAM  CBE     0.00   0.0  0
 J7V  CONST_23  CBH   CBI  CAP  CBE     0.00   0.0  0
 J7V  CONST_24  N3    C4   N9   CBO     0.00   0.0  0
 J7V  CONST_25  C5    C4   N9   CBO   180.00   0.0  0
 J7V  CONST_26  N7    C8   N9   CBO   180.00   0.0  0
 J7V  CONST_27  N6    C6   C5   N7      0.00   0.0  0
 J7V  CONST_28  C2    N1   C6   N6    180.00   0.0  0
 J7V  CONST_29  C4    C5   C6   N6    180.00   0.0  0
 J7V  CONST_30  NBP   CBE  CAM  CAN   180.00   0.0  0
 J7V  CONST_31  NBP   CBE  CAP  CBI   180.00   0.0  0
 J7V  CONST_32  H8    C8   N9   CBO     0.00   0.0  0
 J7V  CONST_33  H8    C8   N7   C5    180.00   0.0  0
 J7V  CONST_34  H2    C2   N1   C6    180.00   0.0  0
 J7V  CONST_35  H2    C2   N3   C4    180.00   0.0  0
 J7V  CONST_36  H8    C8   N9   C4    180.00   0.0  0
 J7V  CONST_37  HAP   CAP  CBE  CAM   180.00   0.0  0
 J7V  CONST_38  HAM   CAM  CBE  CAP   180.00   0.0  0
 J7V  CONST_39  HAN   CAN  CBH  CAQ     0.00   0.0  0
 J7V  CONST_40  HAP   CAP  CBI  OBB     0.00   0.0  0
 J7V  CONST_41  HAN   CAN  CAM  CBE   180.00   0.0  0
 J7V  CONST_42  HAM   CAM  CAN  CBH   180.00   0.0  0
 J7V  CONST_43  HAP   CAP  CBI  CBH   180.00   0.0  0
 J7V  CONST_44  HAN   CAN  CBH  CBI   180.00   0.0  0
 J7V  CONST_45  CBF   CBC  NAX  CBN   180.00   0.0  0
 J7V  CONST_46  CAR   NBP  CBE  CAM     0.00   0.0  0
 J7V  CONST_47  CAS   NBP  CBE  CAM   180.00   0.0  0
 J7V  CONST_48  CAR   NBP  CBE  CAP   180.00   0.0  0
 J7V  CONST_49  CAS   NBP  CBE  CAP     0.00   0.0  0
 J7V  CONST_50  HN6   N6   C6   C5      0.00   0.0  0
 J7V  CONST_51  HN6A  N6   C6   C5    180.00   0.0  0
 J7V  CONST_52  HN6   N6   C6   N1    180.00   0.0  0
 J7V  CONST_53  HN6A  N6   C6   N1      0.00   0.0  0
 J7V  CONST_54  OAD   CBC  NAX  CBN     0.00   0.0  0
 J7V  CONST_55  HNAX  NAX  CBC  CBF     0.00   0.0  0
 J7V  CONST_56  HNAX  NAX  CBC  OAD   180.00   0.0  0
 J7V  Var_01    CBF   CAQ  CBH  CAN   179.46  30.0  1
 J7V  Var_02    CBG   OBB  CBI  CAP   179.77  30.0  1
 J7V  Var_03    OBB   CBG  CBF  CAQ     2.94  30.0  1
 J7V  Var_04    CBI   CBH  CAQ  CBF    -1.42  30.0  1
 J7V  Var_05    CBI   OBB  CBG  CBF    -2.63  30.0  1
 J7V  Var_06    CBH   CBI  OBB  CBG     0.22  30.0  1
 J7V  Var_07    CBH   CAQ  CBF  CBG    -0.99  30.0  1
 J7V  Var_08    CBI   OBB  CBG  OAE   177.58  30.0  1
 J7V  Var_09    CAQ   CBF  CBG  OAE  -177.29  30.0  1
 J7V  Var_10    CBC   CBF  CBG  OBB  -176.55  30.0  1
 J7V  Var_11    CBH   CAQ  CBF  CBC   178.53  30.0  1
 J7V  Var_12    HAQ   CAQ  CBH  CAN    -0.74  30.0  1
 J7V  Var_13    HAQ   CAQ  CBF  CBG   179.21  30.0  1
 J7V  Var_14    HAQ   CAQ  CBH  CBI   178.38  30.0  1
 J7V  Var_15    CAQ   CBF  CBC  OAD    -5.17  30.0  2
 J7V  Var_16    CBG   CBF  CBC  OAD   174.33  30.0  2
 J7V  Var_17    CBC   CBF  CBG  OAE     3.22  30.0  1
 J7V  Var_18    NAX   CBC  CBF  CAQ   174.95  30.0  2
 J7V  Var_19    CBG   CBF  CBC  NAX    -5.55  30.0  2
 J7V  Var_20    HAQ   CAQ  CBF  CBC    -1.27  30.0  1
 J7V  Var_21    CBM   CAT  OAY  PBS  -156.69  30.0  2
 J7V  Var_22    CBE   NBP  CAR  CAA   -88.71  30.0  3
 J7V  Var_23    CBE   NBP  CAS  CAB   -84.98  30.0  3
 J7V  Var_24    HAR   CAR  NBP  CBE   150.06  30.0  3
 J7V  Var_25    HARA  CAR  NBP  CBE    35.78  30.0  3
 J7V  Var_26    HAS   CAS  NBP  CBE   153.95  30.0  2
 J7V  Var_27    HASA  CAS  NBP  CBE    39.61  30.0  2
 J7V  Var_28    OAG   PBS  OBA  PBR    45.89  30.0  3
 J7V  Var_29    OAK   PBS  OBA  PBR   169.95  30.0  3
 J7V  Var_30    OAY   PBS  OBA  PBR   -65.58  30.0  3
 J7V  Var_31    PBS   OBA  PBR  OAI   -21.84  30.0  2
 J7V  Var_32    PBS   OBA  PBR  OAF  -150.55  30.0  2
 J7V  Var_33    PBS   OBA  PBR  OAJ   101.17  30.0  2
 J7V  Var_34    CAT   OAY  PBS  OAK   -47.74  30.0  2
 J7V  Var_35    CAT   OAY  PBS  OAG    79.88  30.0  2
 J7V  Var_36    CAT   OAY  PBS  OBA  -169.20  30.0  2
 J7V  Var_37    CAS   NBP  CAR  CAA    93.46  30.0  3
 J7V  Var_38    CAR   NBP  CAS  CAB    92.86  30.0  3
 J7V  Var_39    HAT   CAT  OAY  PBS   -36.92  30.0  2
 J7V  Var_40    HATA  CAT  OAY  PBS    82.55  30.0  2
 J7V  Var_41    HAS   CAS  NBP  CAR   -28.21  30.0  2
 J7V  Var_42    HASA  CAS  NBP  CAR  -142.55  30.0  2
 J7V  Var_43    HAR   CAR  NBP  CAS   -27.77  30.0  3
 J7V  Var_44    HARA  CAR  NBP  CAS  -142.05  30.0  3
 J7V  Var_45    HAA   CAA  CAR  NBP   -59.30  30.0  3
 J7V  Var_46    HAAA  CAA  CAR  NBP    61.33  30.0  3
 J7V  Var_47    HAAB  CAA  CAR  NBP  -178.74  30.0  3
 J7V  Var_48    HAB   CAB  CAS  NBP   -58.38  30.0  3
 J7V  Var_49    HABA  CAB  CAS  NBP    62.20  30.0  3
 J7V  Var_50    HABB  CAB  CAS  NBP  -177.83  30.0  3

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
 J7V  chir_02  CBM  CAT  OAZ  CBN  negativ
 J7V  chir_03  CBN  NAX  CBL  CBM  negativ
 J7V  chir_04  CBL  OAH  CBO  CBN  negativ
 J7V  chir_05  CBO  OAZ  N9   CBL  negativ
 J7V  chir_06  PBS  OAK  OAY  OBA  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
 J7V  plan-1  CBO   0.020
 J7V  plan-1  N9    0.020
 J7V  plan-1  C8    0.020
 J7V  plan-1  N7    0.020
 J7V  plan-1  C5    0.020
 J7V  plan-1  C6    0.020
 J7V  plan-1  N6    0.020
 J7V  plan-1  N1    0.020
 J7V  plan-1  C2    0.020
 J7V  plan-1  N3    0.020
 J7V  plan-1  C4    0.020
 J7V  plan-1  H8    0.020
 J7V  plan-1  H2    0.020
 J7V  plan-2  CAM   0.020
 J7V  plan-2  CAN   0.020
 J7V  plan-2  CAP   0.020
 J7V  plan-2  CAQ   0.020
 J7V  plan-2  OBB   0.020
 J7V  plan-2  CBE   0.020
 J7V  plan-2  CBH   0.020
 J7V  plan-2  CBI   0.020
 J7V  plan-2  HAM   0.020
 J7V  plan-2  HAN   0.020
 J7V  plan-2  HAP   0.020
 J7V  plan-2  NBP   0.020
 J7V  plan-3  CBN   0.020
 J7V  plan-3  NAX   0.020
 J7V  plan-3  CBC   0.020
 J7V  plan-3  CBF   0.020
 J7V  plan-3  HNAX  0.020
 J7V  plan-3  OAD   0.020
 J7V  plan-4  C6    0.020
 J7V  plan-4  N6    0.020
 J7V  plan-4  HN6   0.020
 J7V  plan-4  HN6A  0.020
 J7V  plan-5  CAR   0.020
 J7V  plan-5  CAS   0.020
 J7V  plan-5  CBE   0.020
 J7V  plan-5  NBP   0.020
 J7V  plan-6  OBB   0.020
 J7V  plan-6  CBF   0.020
 J7V  plan-6  CBG   0.020
 J7V  plan-6  OAE   0.020

