# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Fri Mar 18 09:36:47 2022
#   Inital geometry file: a 166 line input string
#   Ligand name: (2S,5R,7R,8R,10R,12aR,14R,15R,15aS,16R)-7-(2-amino-6-oxo-3,6-dihydro-9H-purin-9-yl)-14-(6-amino-9H-purin-9-yl)-15,16-dihydroxy-2,10-disulfanyloctahydro-2H,10H,12H-5,8-methano-2lambda~5~,10lambda~5~-furo[3,2-l][1,3,6,9,11,2,10]pentaoxadiphosphacyclotetradecine-2,10-dione
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: NC1=NC(=O)c2ncn([C@@H]3O[C@@H]4CO[P@@](S)(=O)O[C@H]5[C@@H](O)[C@@H](O[C@@H]5CO[P@](S)(=O)O[C@@H]3[C@@H]4O)n6cnc7c(N)ncnc67)c2N1
#
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
 J2A  J2A  (2S,5R,7R,8R,10R,12aR,14R,15R,15aS,16R)-7-(2-amino-6-oxo-3,6-dihydro-9H-purin-9-yl)-14-(6-amino-9H-purin-9-yl)-15,16-dihydroxy-2,10-disulfanyloctahydro-2H,10H,12H-5,8-methano-2lambda~5~,10lambda~5~-furo[3,2-l][1,3,6,9,11,2,10]pentaoxadiphosphacyclotetradecine-2,10-dione  ligand  69  45  .  2022-03-22  2022-03-22
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as OK
;

data_comp_J2A
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
 J2A  C27  C  CR15  0  -0.097   2.2103  -1.0479  -0.4549
 J2A  C30  C  CR15  0   0.234   4.4767  -0.4327  -0.8000
 J2A  C32  C  CR56  0   0.539   6.1782   0.5318   0.7763
 J2A  C34  C  CR16  0   0.073   6.9196  -0.0321   2.7765
 J2A  C40  C  CR15  0   0.115   5.9476   1.6103  -1.1087
 J2A  C38  C  CR56  0  -0.001   7.0567   1.5980   0.6878
 J2A  C10  C  CR56  0   0.639  -5.9349   0.1412   0.6602
 J2A  C15  C  CR6   0   0.421  -7.9176   0.0485   2.0584
 J2A  C02  C  CR15  0   0.017  -1.8324  -0.6421   0.6869
 J2A  C03  C  CR15  0  -0.077  -2.7340   0.4926   0.2066
 J2A  C08  C  CR15  0   0.156  -3.7949  -0.3050  -0.5631
 J2A  C12  C  CR6   0   0.673  -7.3157   1.9854   0.8622
 J2A  C17  C  CR56  0  -0.103  -6.7370  -0.5776   1.5022
 J2A  C19  C  CR15  0   0.087  -5.1429  -1.8629   0.9412
 J2A  C21  C  CR15  0   0.007  -1.8177  -1.5234  -0.5586
 J2A  C22  C  CH2   0  -0.213  -1.4306  -2.9776  -0.3544
 J2A  C28  C  CR15  0  -0.029   3.4873  -0.7844   0.3289
 J2A  C36  C  CR6   0   0.466   7.9104   1.7964   1.7898
 J2A  C42  C  CR15  0  -0.030   2.3231  -0.0400  -1.5937
 J2A  C43  C  CH2   0  -0.190   1.7171   1.3181  -1.2559
 J2A  N09  N  NR5   0  -0.530  -4.9119  -0.6659   0.2959
 J2A  N11  N  NR16  0  -0.741  -6.1887   1.4299   0.3167
 J2A  N14  N  N     0  -0.536  -8.1159   1.3540   1.6771
 J2A  N18  N  N     0  -0.435  -6.2197  -1.8361   1.6620
 J2A  N31  N  NR5   0  -0.561   5.4609   0.5557  -0.3824
 J2A  N33  N  N     0  -0.531   6.0719  -0.3181   1.8010
 J2A  N35  N  N     0  -0.475   7.8079   0.9515   2.8246
 J2A  N37  N  NH2   0  -0.812   8.8056   2.7796   1.8394
 J2A  N39  N  N     0  -0.449   6.8946   2.2611  -0.4993
 J2A  O01  O  OH1   0  -0.640  -0.5596  -0.2619   1.0831
 J2A  O04  O  O2    0  -0.595  -2.0934   1.3127  -0.7658
 J2A  O16  O  O     0  -0.489  -8.6948  -0.5170   2.8171
 J2A  O20  O  O     0  -0.489  -3.1697  -1.4707  -1.0080
 J2A  O23  O  O2    0  -0.580  -0.0134  -3.0769  -0.1817
 J2A  O26  O  O2    0  -0.584   2.2685  -2.3937  -0.9400
 J2A  O29  O  OH1   0  -0.667   3.8536  -1.8523   1.1278
 J2A  O41  O  O     0  -0.495   3.7185   0.1124  -1.8362
 J2A  O44  O  O2    0  -0.575   0.3027   1.1557  -1.3280
 J2A  P05  P  P     0   1.292  -0.7350   2.1397  -0.6096
 J2A  P24  P  P     0   1.268   0.9807  -3.1904  -1.4383
 J2A  S06  S  S2    0  -0.359  -1.2009   3.6040  -2.0224
 J2A  S25  S  S2    0  -0.341   1.8242  -5.0845  -1.3929
 J2A  H1   H  HCR5  0   0.333   1.3218  -0.9004   0.1588
 J2A  H2   H  HCR5  0   0.274   5.0097  -1.3266  -1.1431
 J2A  H3   H  HCR6  0   0.263   6.8831  -0.6808   3.6440
 J2A  H4   H  HCR5  0   0.299   5.5580   1.8549  -2.0839
 J2A  H5   H  HCR5  0   0.268  -2.3620  -1.1694   1.4929
 J2A  H6   H  HCR5  0   0.323  -3.1476   1.1083   1.0083
 J2A  H7   H  HCR5  0   0.308  -4.1922   0.2634  -1.4097
 J2A  H8   H  HCR5  0   0.300  -4.4875  -2.7099   0.8200
 J2A  H9   H  HCR5  0   0.264  -1.1657  -1.0912  -1.3253
 J2A  H10  H  HCH2  0   0.269  -1.8792  -3.3909   0.5496
 J2A  H11  H  HCH2  0   0.271  -1.7706  -3.5745  -1.2034
 J2A  H12  H  HCR5  0   0.253   3.3120   0.1283   0.9185
 J2A  H13  H  HCR5  0   0.290   1.8563  -0.4075  -2.5112
 J2A  H14  H  HCH2  0   0.248   2.0204   1.6704  -0.2661
 J2A  H15  H  HCH2  0   0.272   2.0430   2.0543  -1.9947
 J2A  H16  H  HNR6  0   0.438  -5.6317   1.9412  -0.3529
 J2A  H17  H  HNH2  0   0.415  -6.9093   3.8164   0.0255
 J2A  H18  H  HNH2  0   0.413  -8.3325   3.7192   0.9752
 J2A  H19  H  HNH2  0   0.414   8.9103   3.4278   1.0786
 J2A  H20  H  HNH2  0   0.407   9.3830   2.9015   2.6537
 J2A  H21  H  HOH1  0   0.474  -0.5966   0.1356   1.9600
 J2A  H22  H  HOH1  0   0.464   4.6501  -1.5542   1.6111
 J2A  H23  H  HSH1  0   0.265  -0.1591   4.3896  -1.7188
 J2A  H24  H  HSH1  0   0.271   0.9295  -5.6220  -2.2325
 J2A  N13  N  NH2   0  -0.825  -7.5904   3.2423   0.4927
 J2A  O07  O  O     0  -0.668  -0.3418   2.6731   0.7077
 J2A  O45  O  O     0  -0.666   0.3641  -2.8015  -2.7247

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
 J2A  N37  C36  single    1.331  0.020  1.331
 J2A  N35  C36  aromatic  1.340  0.020  1.340
 J2A  N35  C34  aromatic  1.326  0.020  1.326
 J2A  C36  C38  aromatic  1.408  0.020  1.408
 J2A  C34  N33  aromatic  1.324  0.020  1.324
 J2A  C38  C32  aromatic  1.384  0.020  1.384
 J2A  C38  N39  aromatic  1.369  0.020  1.369
 J2A  N33  C32  aromatic  1.335  0.020  1.335
 J2A  S25  P24  single    2.074  0.020  2.074
 J2A  C32  N31  aromatic  1.363  0.020  1.363
 J2A  N39  C40  aromatic  1.301  0.020  1.301
 J2A  O29  C28  single    1.383  0.020  1.383
 J2A  N13  C12  single    1.339  0.020  1.339
 J2A  N31  C40  aromatic  1.370  0.020  1.370
 J2A  N31  C30  single    1.456  0.020  1.456
 J2A  C28  C30  single    1.542  0.020  1.542
 J2A  C28  C27  single    1.521  0.020  1.521
 J2A  N14  C12  double    1.305  0.020  1.305
 J2A  N14  C15  single    1.374  0.020  1.374
 J2A  C12  N11  single    1.370  0.020  1.370
 J2A  C30  O41  single    1.395  0.020  1.395
 J2A  P24  O45  double    1.479  0.020  1.479
 J2A  P24  O26  single    1.594  0.020  1.594
 J2A  P24  O23  single    1.606  0.020  1.606
 J2A  O26  C27  single    1.432  0.020  1.432
 J2A  O16  C15  double    1.224  0.020  1.224
 J2A  C27  C42  single    1.525  0.020  1.525
 J2A  O23  C22  single    1.431  0.020  1.431
 J2A  C15  C17  single    1.448  0.020  1.448
 J2A  N11  C10  single    1.358  0.020  1.358
 J2A  O41  C42  single    1.425  0.020  1.425
 J2A  C22  C21  single    1.519  0.020  1.519
 J2A  C42  C43  single    1.525  0.020  1.525
 J2A  C17  C10  aromatic  1.367  0.020  1.367
 J2A  C17  N18  aromatic  1.370  0.020  1.370
 J2A  C10  N09  aromatic  1.353  0.020  1.353
 J2A  C43  O44  single    1.426  0.020  1.426
 J2A  C21  O20  single    1.426  0.020  1.426
 J2A  C21  C02  single    1.526  0.020  1.526
 J2A  O20  C08  single    1.395  0.020  1.395
 J2A  N18  C19  aromatic  1.296  0.020  1.296
 J2A  N09  C08  single    1.455  0.020  1.455
 J2A  N09  C19  aromatic  1.379  0.020  1.379
 J2A  C02  C03  single    1.527  0.020  1.527
 J2A  C02  O01  single    1.386  0.020  1.386
 J2A  O44  P05  single    1.600  0.020  1.600
 J2A  O07  P05  double    1.475  0.020  1.475
 J2A  C03  C08  single    1.534  0.020  1.534
 J2A  C03  O04  single    1.424  0.020  1.424
 J2A  P05  O04  single    1.598  0.020  1.598
 J2A  P05  S06  single    2.087  0.020  2.087
 J2A  C27  H1   single    0.970  0.020  1.090
 J2A  C30  H2   single    0.970  0.020  1.090
 J2A  C34  H3   single    0.930  0.020  1.080
 J2A  C40  H4   single    0.930  0.020  1.080
 J2A  C02  H5   single    0.970  0.020  1.090
 J2A  C03  H6   single    0.970  0.020  1.090
 J2A  C08  H7   single    0.970  0.020  1.090
 J2A  C19  H8   single    0.930  0.020  1.080
 J2A  C21  H9   single    0.970  0.020  1.090
 J2A  C22  H10  single    0.970  0.020  1.090
 J2A  C22  H11  single    0.970  0.020  1.090
 J2A  C28  H12  single    0.970  0.020  1.090
 J2A  C42  H13  single    0.970  0.020  1.090
 J2A  C43  H14  single    0.970  0.020  1.090
 J2A  C43  H15  single    0.970  0.020  1.090
 J2A  N11  H16  single    0.860  0.020  1.020
 J2A  N13  H17  single    0.890  0.020  1.040
 J2A  N13  H18  single    0.890  0.020  1.040
 J2A  N37  H19  single    0.860  0.020  1.020
 J2A  N37  H20  single    0.860  0.020  1.020
 J2A  O01  H21  single    0.850  0.020  0.980
 J2A  O29  H22  single    0.850  0.020  0.980
 J2A  S06  H23  single    1.200  0.020  1.300
 J2A  S25  H24  single    1.200  0.020  1.300

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
 J2A  H1   C27  O26  110.56  3.000
 J2A  H1   C27  C42  113.04  3.000
 J2A  O26  C27  C42  111.42  3.000
 J2A  H1   C27  C28  111.76  3.000
 J2A  C42  C27  C28  102.01  3.000
 J2A  O26  C27  C28  107.65  3.000
 J2A  H2   C30  O41  110.52  3.000
 J2A  H2   C30  N31  108.34  3.000
 J2A  O41  C30  N31  108.38  3.000
 J2A  H2   C30  C28  110.81  3.000
 J2A  O41  C30  C28  106.51  3.000
 J2A  N31  C30  C28  112.25  3.000
 J2A  N33  C32  N31  128.43  3.000
 J2A  N31  C32  C38  105.43  3.000
 J2A  N33  C32  C38  126.14  3.000
 J2A  H3   C34  N35  115.94  3.000
 J2A  H3   C34  N33  116.04  3.000
 J2A  N35  C34  N33  128.02  3.000
 J2A  H4   C40  N39  124.98  3.000
 J2A  H4   C40  N31  121.73  3.000
 J2A  N39  C40  N31  113.29  3.000
 J2A  N39  C38  C36  133.00  3.000
 J2A  N39  C38  C32  110.69  3.000
 J2A  C36  C38  C32  116.31  3.000
 J2A  N11  C10  N09  129.75  3.000
 J2A  N09  C10  C17  107.20  3.000
 J2A  N11  C10  C17  123.05  3.000
 J2A  O16  C15  N14  121.26  3.000
 J2A  O16  C15  C17  123.78  3.000
 J2A  N14  C15  C17  114.96  3.000
 J2A  H5   C02  O01  111.37  3.000
 J2A  H5   C02  C21  109.03  3.000
 J2A  O01  C02  C21  112.51  3.000
 J2A  H5   C02  C03  107.62  3.000
 J2A  O01  C02  C03  115.36  3.000
 J2A  C21  C02  C03  100.26  3.000
 J2A  H6   C03  O04  110.30  3.000
 J2A  H6   C03  C08  113.54  3.000
 J2A  O04  C03  C08  105.53  3.000
 J2A  H6   C03  C02  114.31  3.000
 J2A  O04  C03  C02  112.15  3.000
 J2A  C08  C03  C02  100.36  3.000
 J2A  H7   C08  O20  110.48  3.000
 J2A  H7   C08  N09  107.87  3.000
 J2A  O20  C08  N09  108.97  3.000
 J2A  H7   C08  C03  111.66  3.000
 J2A  N09  C08  C03  111.33  3.000
 J2A  O20  C08  C03  106.52  3.000
 J2A  N14  C12  N13  120.05  3.000
 J2A  N14  C12  N11  123.85  3.000
 J2A  N13  C12  N11  116.08  3.000
 J2A  N18  C17  C15  131.33  3.000
 J2A  N18  C17  C10  109.47  3.000
 J2A  C15  C17  C10  119.19  3.000
 J2A  H8   C19  N18  125.73  3.000
 J2A  H8   C19  N09  121.84  3.000
 J2A  N18  C19  N09  112.42  3.000
 J2A  H9   C21  O20  109.22  3.000
 J2A  H9   C21  C22  108.68  3.000
 J2A  O20  C21  C22  108.63  3.000
 J2A  H9   C21  C02  110.44  3.000
 J2A  O20  C21  C02  103.11  3.000
 J2A  C22  C21  C02  116.47  3.000
 J2A  H11  C22  H10  108.01  3.000
 J2A  H11  C22  O23  111.36  3.000
 J2A  H10  C22  O23  106.32  3.000
 J2A  H11  C22  C21  109.84  3.000
 J2A  H10  C22  C21  111.69  3.000
 J2A  O23  C22  C21  109.57  3.000
 J2A  H12  C28  O29  111.90  3.000
 J2A  H12  C28  C30  107.78  3.000
 J2A  O29  C28  C30  115.41  3.000
 J2A  H12  C28  C27  106.62  3.000
 J2A  C30  C28  C27  101.59  3.000
 J2A  O29  C28  C27  112.71  3.000
 J2A  N37  C36  N35  119.25  3.000
 J2A  N35  C36  C38  117.99  3.000
 J2A  N37  C36  C38  122.77  3.000
 J2A  H13  C42  O41  108.14  3.000
 J2A  H13  C42  C43  108.40  3.000
 J2A  O41  C42  C43  109.37  3.000
 J2A  H13  C42  C27  111.91  3.000
 J2A  C43  C42  C27  113.19  3.000
 J2A  O41  C42  C27  105.68  3.000
 J2A  H15  C43  H14  108.19  3.000
 J2A  H15  C43  O44  109.79  3.000
 J2A  H14  C43  O44  110.96  3.000
 J2A  H15  C43  C42  109.37  3.000
 J2A  H14  C43  C42  112.16  3.000
 J2A  O44  C43  C42  106.36  3.000
 J2A  C19  N09  C08  128.33  3.000
 J2A  C19  N09  C10  105.37  3.000
 J2A  C08  N09  C10  126.27  3.000
 J2A  H16  N11  C12  120.83  3.000
 J2A  H16  N11  C10  123.04  3.000
 J2A  C12  N11  C10  115.97  3.000
 J2A  C12  N14  C15  122.98  3.000
 J2A  C19  N18  C17  105.53  3.000
 J2A  C40  N31  C32  106.10  3.000
 J2A  C40  N31  C30  127.64  3.000
 J2A  C32  N31  C30  125.99  3.000
 J2A  C34  N33  C32  112.15  3.000
 J2A  C36  N35  C34  119.40  3.000
 J2A  H20  N37  H19  118.36  3.000
 J2A  H20  N37  C36  120.40  3.000
 J2A  H19  N37  C36  121.23  3.000
 J2A  C38  N39  C40  104.48  3.000
 J2A  H21  O01  C02  109.76  3.000
 J2A  P05  O04  C03  127.85  3.000
 J2A  C21  O20  C08  110.81  3.000
 J2A  P24  O23  C22  121.56  3.000
 J2A  P24  O26  C27  122.87  3.000
 J2A  H22  O29  C28  105.41  3.000
 J2A  C42  O41  C30  111.36  3.000
 J2A  P05  O44  C43  123.41  3.000
 J2A  S06  P05  O44  105.80  3.000
 J2A  S06  P05  O07  114.23  3.000
 J2A  O44  P05  O07  116.78  3.000
 J2A  S06  P05  O04   96.15  3.000
 J2A  O07  P05  O04  120.08  3.000
 J2A  O44  P05  O04  100.90  3.000
 J2A  S25  P24  O45  115.39  3.000
 J2A  O45  P24  O26  118.51  3.000
 J2A  S25  P24  O26   96.95  3.000
 J2A  O26  P24  O23  102.72  3.000
 J2A  O45  P24  O23  113.83  3.000
 J2A  S25  P24  O23  107.41  3.000
 J2A  H23  S06  P05   94.84  3.000
 J2A  H24  S25  P24   94.65  3.000
 J2A  H18  N13  H17  116.88  3.000
 J2A  H18  N13  C12  117.67  3.000
 J2A  H17  N13  C12  121.68  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
 J2A  CONST_01  N35  C36  C38  C32     0.00   0.0  0
 J2A  CONST_02  C40  N39  C38  C32     0.00   0.0  0
 J2A  CONST_03  N35  C34  N33  C32     0.00   0.0  0
 J2A  CONST_04  N39  C40  N31  C32     0.00   0.0  0
 J2A  CONST_05  C38  C36  N35  C34     0.00   0.0  0
 J2A  CONST_06  C38  C32  N33  C34     0.00   0.0  0
 J2A  CONST_07  N31  C32  N33  C34   180.00   0.0  0
 J2A  CONST_08  C36  C38  N39  C40   180.00   0.0  0
 J2A  CONST_09  C38  C32  N31  C40     0.00   0.0  0
 J2A  CONST_10  N33  C32  N31  C40   180.00   0.0  0
 J2A  CONST_11  N31  C40  N39  C38     0.00   0.0  0
 J2A  CONST_12  C19  N18  C17  C10     0.00   0.0  0
 J2A  CONST_13  N18  C19  N09  C10     0.00   0.0  0
 J2A  CONST_14  C19  N09  C10  C17     0.00   0.0  0
 J2A  CONST_15  N09  C19  N18  C17     0.00   0.0  0
 J2A  CONST_16  N33  C34  N35  C36     0.00   0.0  0
 J2A  CONST_17  N33  C32  C38  C36     0.00   0.0  0
 J2A  CONST_18  N31  C32  C38  C36   180.00   0.0  0
 J2A  CONST_19  N18  C17  C10  N09     0.00   0.0  0
 J2A  CONST_20  N39  C38  C32  N31     0.00   0.0  0
 J2A  CONST_21  N39  C38  C32  N33   180.00   0.0  0
 J2A  CONST_22  N39  C38  C36  N35   180.00   0.0  0
 J2A  CONST_23  C38  C32  N31  C30   180.00   0.0  0
 J2A  CONST_24  N33  C32  N31  C30     0.00   0.0  0
 J2A  CONST_25  N39  C40  N31  C30   180.00   0.0  0
 J2A  CONST_26  N11  C10  N09  C08     0.00   0.0  0
 J2A  CONST_27  C17  C10  N09  C08   180.00   0.0  0
 J2A  CONST_28  N18  C19  N09  C08   180.00   0.0  0
 J2A  CONST_29  N14  C12  N11  C10     0.00   0.0  0
 J2A  CONST_30  N11  C12  N14  C15     0.00   0.0  0
 J2A  CONST_31  N37  C36  C38  C32   180.00   0.0  0
 J2A  CONST_32  N37  C36  N35  C34   180.00   0.0  0
 J2A  CONST_33  N39  C38  C36  N37     0.00   0.0  0
 J2A  CONST_34  N13  C12  N11  C10   180.00   0.0  0
 J2A  CONST_35  N13  C12  N14  C15   180.00   0.0  0
 J2A  CONST_36  H4   C40  N31  C30     0.00   0.0  0
 J2A  CONST_37  H3   C34  N33  C32   180.00   0.0  0
 J2A  CONST_38  H8   C19  N09  C10   180.00   0.0  0
 J2A  CONST_39  H16  N11  C12  N14   180.00   0.0  0
 J2A  CONST_40  H19  N37  C36  C38     0.00   0.0  0
 J2A  CONST_41  H20  N37  C36  C38   180.00   0.0  0
 J2A  CONST_42  H17  N13  C12  N11     0.00   0.0  0
 J2A  CONST_43  H18  N13  C12  N11   180.00   0.0  0
 J2A  Var_01    O23  P24  O26  C27   -54.46  30.0  1
 J2A  Var_02    O44  P05  O04  C03    99.50  30.0  1
 J2A  Var_03    O26  P24  O23  C22   145.84  30.0  1
 J2A  Var_04    O04  P05  O44  C43  -168.49  30.0  1
 J2A  Var_05    H14  C43  O44  P05    37.13  30.0  1
 J2A  Var_06    H10  C22  O23  P24   153.09  30.0  1

loop_
_chem_comp_chir.comp_id
_chem_comp_chir.id
_chem_comp_chir.atom_id_centre
_chem_comp_chir.atom_id_1
_chem_comp_chir.atom_id_2
_chem_comp_chir.atom_id_3
_chem_comp_chir.volume_sign
 J2A  chir_01  C27  C28  O26  C42  positiv
 J2A  chir_02  C30  O41  N31  C28  negativ
 J2A  chir_03  C02  C21  C03  O01  positiv
 J2A  chir_04  C03  O04  C02  C08  positiv
 J2A  chir_05  C08  O20  N09  C03  negativ
 J2A  chir_06  C21  O20  C02  C22  negativ
 J2A  chir_07  C28  O29  C30  C27  negativ
 J2A  chir_08  C42  O41  C27  C43  negativ
 J2A  chir_09  P05  O07  O04  S06  both
 J2A  chir_10  P24  O23  O26  O45  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
 J2A  plan-1  C36  0.020
 J2A  plan-1  N37  0.020
 J2A  plan-1  H19  0.020
 J2A  plan-1  H20  0.020
 J2A  plan-2  C30  0.020
 J2A  plan-2  C32  0.020
 J2A  plan-2  C34  0.020
 J2A  plan-2  C40  0.020
 J2A  plan-2  C38  0.020
 J2A  plan-2  C36  0.020
 J2A  plan-2  N31  0.020
 J2A  plan-2  N33  0.020
 J2A  plan-2  N35  0.020
 J2A  plan-2  N37  0.020
 J2A  plan-2  N39  0.020
 J2A  plan-2  H3   0.020
 J2A  plan-2  H4   0.020
 J2A  plan-3  C10  0.020
 J2A  plan-3  C15  0.020
 J2A  plan-3  C08  0.020
 J2A  plan-3  C12  0.020
 J2A  plan-3  C17  0.020
 J2A  plan-3  C19  0.020
 J2A  plan-3  N09  0.020
 J2A  plan-3  N11  0.020
 J2A  plan-3  N14  0.020
 J2A  plan-3  N18  0.020
 J2A  plan-3  O16  0.020
 J2A  plan-3  H8   0.020
 J2A  plan-3  H16  0.020
 J2A  plan-3  H17  0.020
 J2A  plan-3  H18  0.020
 J2A  plan-3  N13  0.020

