# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Thu Dec  1 23:25:36 2022
#   Inital geometry file: a 235 line input string
#   Ligand name: [[(2~{R},3~{S},4~{R},5~{R})-5-[2-azanyl-7-[(3-methylphenyl)methyl]-6-oxidanylidene-1~{H}-purin-9-ium-9-yl]-3,4-bis(oxidanyl)oxolan-2-yl]methoxy-oxidanyl-phosphoryl] [[(2~{R},3~{S},4~{R},5~{R})-5-(2-azanyl-6-oxidanylidene-1~{H}-purin-9-yl)-3,4-bis(oxidanyl)oxolan-2-yl]methoxy-oxidanyl-phosphoryl] hydrogen phosphate
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: Cc1cccc(Cn2c[n+]([C@@H]3O[C@H](CO[P](O)(=O)O[P](O)(=O)O[P](O)(=O)OC[C@H]4O[C@H]([C@H](O)[C@@H]4O)n5cnc6C(=O)NC(=Nc56)N)[C@@H](O)[C@H]3O)c7N=C(N)NC(=O)c27)c1
#
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
 P3E  P3E  "[[(2~{R},3~{S},4~{R},5~{R})-5-[2-azanyl-7-[(3-methylphenyl)methyl]-6-oxidanylidene-1~{H}-purin-9-yl]-3,4-bis(oxidanyl)oxolan-2-yl]methoxy-oxidanyl-phosphoryl] [[(2~{R},3~{S},4~{R},5~{R})-5-(2-azanyl-6-oxidanylidene-1~{H}-purin-9-yl)-3,4-bis(oxidanyl)oxolan-2-yl]methoxy-oxidanyl-phosphoryl] hydrogen phosphate"  ligand  95  59  .  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 (reasonable std)
;

data_comp_P3E
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
 P3E  C1   C  CR6   0   0.693  82.1394  -68.6207  -14.2781
 P3E  C2   C  CR56  0   0.492  81.0744  -66.7323  -13.8406
 P3E  C3   C  CR56  0  -0.099  80.1645  -67.2951  -12.9641
 P3E  C4   C  CR6   0   0.505  80.2191  -68.7006  -12.7329
 P3E  O1   O  O     0  -0.465  79.4923  -69.3895  -12.0382
 P3E  C5   C  CH1   0   0.197  81.3451  -64.4259  -14.7635
 P3E  C6   C  CH1   0  -0.025  80.5443  -64.1299  -16.0394
 P3E  C7   C  CH1   0  -0.044  81.0230  -62.7168  -16.3618
 P3E  C8   C  CH1   0  -0.004  81.2161  -62.1193  -14.9558
 P3E  C9   C  CH2   0  -0.212  80.1049  -61.2265  -14.4551
 P3E  C10  C  CR15  0   0.074  79.6552  -65.2450  -13.0775
 P3E  C11  C  CR15  0   0.245  74.9685  -69.3360  -16.1610
 P3E  C12  C  CR6   0   0.725  76.4165  -73.3963  -16.8973
 P3E  C13  C  CR6   0   0.570  74.1402  -72.5955  -17.4151
 P3E  C14  C  CR56  0   0.089  74.6416  -71.3600  -16.9032
 P3E  C15  C  CR56  0   0.516  75.9316  -71.2901  -16.4353
 P3E  C16  C  CH1   0   0.148  77.3923  -69.4539  -15.5151
 P3E  C17  C  CH1   0  -0.045  78.2693  -69.0452  -16.7204
 P3E  C18  C  CH1   0   0.011  77.7800  -67.6135  -16.9090
 P3E  C19  C  CH1   0  -0.003  77.6826  -67.1659  -15.4525
 P3E  C20  C  CH2   0  -0.260  76.8961  -65.9226  -15.1470
 P3E  C22  C  CR6   0   0.131  72.8713  -69.4467  -18.7314
 P3E  C23  C  CR16  0  -0.225  72.1352  -69.9371  -20.9638
 P3E  C24  C  CR16  0  -0.310  72.0450  -70.1527  -19.5937
 P3E  C25  C  CR16  0  -0.302  73.0541  -69.0322  -21.4703
 P3E  C26  C  CR16  0  -0.350  73.7836  -68.5310  -19.2508
 P3E  C27  C  CR6   0   0.120  73.8961  -68.3156  -20.6189
 P3E  C28  C  CH3   0  -0.731  74.9096  -67.3545  -21.1684
 P3E  N1   N  NR16  0  -0.728  81.2800  -69.2766  -13.4430
 P3E  N2   N  NH2   0  -0.833  83.1091  -69.3435  -14.8535
 P3E  N3   N  N     0  -0.510  82.0685  -67.3323  -14.5062
 P3E  N4   N  N     0  -0.437  79.2907  -66.3477  -12.4964
 P3E  N5   N  NR5   0  -0.529  80.7389  -65.4146  -13.9063
 P3E  N6   N  NR5   0  -0.464  74.0696  -70.1201  -16.7154
 P3E  N7   N  N     0  -0.508  76.8479  -72.2491  -16.4101
 P3E  N8   N  NH2   0  -0.820  77.2298  -74.4435  -16.9242
 P3E  N9   N  NR16  0  -0.733  75.1470  -73.5626  -17.3778
 P3E  N10  N  NR5   1  -0.539  76.1112  -70.0078  -15.9784
 P3E  O2   O  OH1   0  -0.674  80.7765  -65.0431  -17.0588
 P3E  O3   O  OH1   0  -0.662  82.2400  -62.8250  -17.0525
 P3E  O4   O  O2    0  -0.494  81.4079  -63.2172  -14.0664
 P3E  O5   O  O2    0  -0.574  78.8400  -61.9154  -14.4475
 P3E  O6   O  O     0  -0.670  77.5814  -61.0782  -16.6009
 P3E  O7   O  OH1   0  -0.716  77.3140  -59.9684  -14.2619
 P3E  O8   O  O2    0  -0.675  76.4861  -62.3524  -14.6187
 P3E  O9   O  O2    0  -0.483  77.1319  -68.2993  -14.7850
 P3E  O11  O  OH1   0  -0.646  79.6186  -69.0136  -16.3695
 P3E  O12  O  OH1   0  -0.671  78.6085  -66.8168  -17.7002
 P3E  O13  O  O2    0  -0.582  75.5797  -65.9433  -15.7204
 P3E  O14  O  OH1   0  -0.707  73.6880  -65.3404  -17.0682
 P3E  O15  O  O     0  -0.663  76.0560  -65.2841  -18.2103
 P3E  O16  O  O2    0  -0.688  75.4208  -63.5273  -16.5382
 P3E  O17  O  OH1   0  -0.717  74.3881  -63.6326  -14.2787
 P3E  O18  O  O     0  -0.644  74.3099  -61.3811  -15.6389
 P3E  P1   P  P     0   1.469  77.5750  -61.2632  -15.1416
 P3E  P2   P  P     0   1.524  75.2408  -65.0715  -17.0004
 P3E  P3   P  P     0   1.511  75.0352  -62.6036  -15.2842
 P3E  H1   H  HCH1  0   0.257  82.3399  -64.8045  -15.0259
 P3E  H2   H  HCH1  0   0.259  79.4832  -64.0672  -15.7716
 P3E  H3   H  HCH1  0   0.249  80.2804  -62.1528  -16.9396
 P3E  H4   H  HCH1  0   0.267  82.1162  -61.4927  -14.9465
 P3E  H5   H  HCH2  0   0.260  80.0789  -60.3333  -15.0848
 P3E  H6   H  HCH2  0   0.278  80.3086  -60.9060  -13.4329
 P3E  H7   H  HCR5  0   0.294  79.1840  -64.2835  -12.9458
 P3E  H8   H  HCR5  0   0.378  74.7945  -68.3029  -15.9064
 P3E  H9   H  HCH1  0   0.310  77.8615  -70.2217  -14.8949
 P3E  H10  H  HCH1  0   0.282  78.0792  -69.6793  -17.5932
 P3E  H11  H  HCH1  0   0.263  76.7811  -67.6719  -17.3545
 P3E  H12  H  HCH1  0   0.280  78.6937  -66.9763  -15.0790
 P3E  H13  H  HCH2  0   0.294  76.7687  -65.8051  -14.0715
 P3E  H14  H  HCH2  0   0.269  77.4749  -65.0673  -15.5025
 P3E  H15  H  HCH2  0   0.313  72.5503  -68.7311  -16.7197
 P3E  H16  H  HCH2  0   0.314  72.0239  -70.3911  -16.9814
 P3E  H17  H  HCR6  0   0.256  71.4881  -70.4835  -21.6378
 P3E  H18  H  HCR6  0   0.256  71.3347  -70.8680  -19.2003
 P3E  H19  H  HCR6  0   0.251  73.1193  -68.8758  -22.5408
 P3E  H20  H  HCR6  0   0.258  74.4259  -67.9667  -18.5820
 P3E  H21  H  HCH3  0   0.246  75.2483  -66.6511  -20.4096
 P3E  H22  H  HCH3  0   0.248  75.7887  -67.8880  -21.5358
 P3E  H23  H  HCH3  0   0.245  74.5068  -66.7852  -22.0059
 P3E  H24  H  HNR6  0   0.423  81.3860  -70.2769  -13.3263
 P3E  H25  H  HNH2  0   0.412  83.6668  -68.9020  -15.5648
 P3E  H26  H  HNH2  0   0.415  83.1000  -70.3492  -14.8426
 P3E  H27  H  HNH2  0   0.426  78.1734  -74.3371  -16.5914
 P3E  H28  H  HNH2  0   0.429  76.9616  -75.3355  -17.3052
 P3E  H29  H  HNR6  0   0.441  74.8802  -74.4729  -17.7361
 P3E  H30  H  HOH1  0   0.460  80.0548  -65.6886  -17.0942
 P3E  H31  H  HOH1  0   0.456  82.5578  -61.9393  -17.2556
 P3E  H32  H  HOH1  0   0.508  76.8633  -59.2456  -14.7220
 P3E  H33  H  HOH1  0   0.469  79.9518  -69.9153  -16.3079
 P3E  H34  H  HOH1  0   0.471  78.0433  -66.1632  -18.1353
 P3E  H35  H  HOH1  0   0.516  73.2757  -65.1583  -17.9266
 P3E  H36  H  HOH1  0   0.519  73.7458  -63.2575  -13.6560
 P3E  O10  O  O     0  -0.430  73.0291  -72.8474  -17.8303
 P3E  C21  C  CH2   0  -0.419  72.7845  -69.6590  -17.2412

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
 P3E  C28  C27  single    1.501  0.020  1.501
 P3E  C25  C27  aromatic  1.395  0.020  1.395
 P3E  C25  C23  aromatic  1.385  0.020  1.385
 P3E  C27  C26  aromatic  1.390  0.020  1.390
 P3E  C23  C24  aromatic  1.390  0.020  1.390
 P3E  C26  C22  aromatic  1.393  0.020  1.393
 P3E  O12  C18  single    1.395  0.020  1.395
 P3E  O15  P2   double    1.474  0.020  1.474
 P3E  C24  C22  aromatic  1.387  0.020  1.387
 P3E  C18  C17  single    1.525  0.020  1.525
 P3E  C18  C19  single    1.527  0.020  1.527
 P3E  C22  C21  single    1.508  0.020  1.508
 P3E  C17  O11  single    1.395  0.020  1.395
 P3E  C17  C16  single    1.546  0.020  1.546
 P3E  O14  P2   single    1.577  0.020  1.577
 P3E  N8   C12  single    1.326  0.020  1.326
 P3E  N9   C12  single    1.368  0.020  1.368
 P3E  N9   C13  single    1.396  0.020  1.396
 P3E  P2   O16  single    1.622  0.020  1.622
 P3E  P2   O13  single    1.585  0.020  1.585
 P3E  C12  N7   double    1.319  0.020  1.319
 P3E  O10  C13  double    1.213  0.020  1.213
 P3E  C13  C14  single    1.428  0.020  1.428
 P3E  N7   C15  single    1.327  0.020  1.327
 P3E  C14  C15  aromatic  1.374  0.020  1.374
 P3E  C14  N6   aromatic  1.378  0.020  1.378
 P3E  C15  N10  aromatic  1.373  0.020  1.373
 P3E  O16  P3   single    1.605  0.020  1.605
 P3E  N6   C21  single    1.463  0.020  1.463
 P3E  N6   C11  aromatic  1.315  0.020  1.315
 P3E  C19  C20  single    1.503  0.020  1.503
 P3E  C19  O9   single    1.426  0.020  1.426
 P3E  N10  C11  aromatic  1.338  0.020  1.338
 P3E  N10  C16  single    1.471  0.020  1.471
 P3E  C20  O13  single    1.436  0.020  1.436
 P3E  C16  O9   single    1.391  0.020  1.391
 P3E  O2   C6   single    1.388  0.020  1.388
 P3E  O18  P3   double    1.465  0.020  1.465
 P3E  O6   P1   double    1.471  0.020  1.471
 P3E  P3   O17  single    1.578  0.020  1.578
 P3E  P3   O8   single    1.616  0.020  1.616
 P3E  O3   C7   single    1.404  0.020  1.404
 P3E  C6   C7   single    1.526  0.020  1.526
 P3E  C6   C5   single    1.535  0.020  1.535
 P3E  C7   C8   single    1.540  0.020  1.540
 P3E  O5   P1   single    1.583  0.020  1.583
 P3E  O5   C9   single    1.440  0.020  1.440
 P3E  O8   P1   single    1.627  0.020  1.627
 P3E  P1   O7   single    1.587  0.020  1.587
 P3E  C5   N5   single    1.442  0.020  1.442
 P3E  C5   O4   single    1.397  0.020  1.397
 P3E  C9   C8   single    1.511  0.020  1.511
 P3E  C8   O4   single    1.426  0.020  1.426
 P3E  C10  N5   aromatic  1.375  0.020  1.375
 P3E  C10  N4   aromatic  1.299  0.020  1.299
 P3E  N5   C2   aromatic  1.361  0.020  1.361
 P3E  N4   C3   aromatic  1.371  0.020  1.371
 P3E  C2   C3   aromatic  1.383  0.020  1.383
 P3E  C2   N3   single    1.338  0.020  1.338
 P3E  C3   C4   single    1.425  0.020  1.425
 P3E  N3   C1   double    1.310  0.020  1.310
 P3E  C4   O1   double    1.219  0.020  1.219
 P3E  C4   N1   single    1.401  0.020  1.401
 P3E  C1   N2   single    1.339  0.020  1.339
 P3E  C1   N1   single    1.366  0.020  1.366
 P3E  C5   H1   single    0.970  0.020  1.090
 P3E  C6   H2   single    0.970  0.020  1.090
 P3E  C7   H3   single    0.970  0.020  1.090
 P3E  C8   H4   single    0.970  0.020  1.090
 P3E  C9   H5   single    0.970  0.020  1.090
 P3E  C9   H6   single    0.970  0.020  1.090
 P3E  C10  H7   single    0.930  0.020  1.080
 P3E  C11  H8   single    0.930  0.020  1.080
 P3E  C16  H9   single    0.970  0.020  1.090
 P3E  C17  H10  single    0.970  0.020  1.090
 P3E  C18  H11  single    0.970  0.020  1.090
 P3E  C19  H12  single    0.970  0.020  1.090
 P3E  C20  H13  single    0.970  0.020  1.090
 P3E  C20  H14  single    0.970  0.020  1.090
 P3E  C21  H15  single    0.970  0.020  1.090
 P3E  C21  H16  single    0.970  0.020  1.090
 P3E  C23  H17  single    0.930  0.020  1.080
 P3E  C24  H18  single    0.930  0.020  1.080
 P3E  C25  H19  single    0.930  0.020  1.080
 P3E  C26  H20  single    0.930  0.020  1.080
 P3E  C28  H21  single    0.970  0.020  1.090
 P3E  C28  H22  single    0.970  0.020  1.090
 P3E  C28  H23  single    0.970  0.020  1.090
 P3E  N1   H24  single    0.860  0.020  1.020
 P3E  N2   H25  single    0.890  0.020  1.040
 P3E  N2   H26  single    0.890  0.020  1.040
 P3E  N8   H27  single    0.860  0.020  1.020
 P3E  N8   H28  single    0.860  0.020  1.020
 P3E  N9   H29  single    0.860  0.020  1.020
 P3E  O2   H30  single    0.850  0.020  0.980
 P3E  O3   H31  single    0.850  0.020  0.980
 P3E  O7   H32  single    0.850  0.020  0.980
 P3E  O11  H33  single    0.850  0.020  0.980
 P3E  O12  H34  single    0.850  0.020  0.980
 P3E  O14  H35  single    0.850  0.020  0.980
 P3E  O17  H36  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
 P3E  N3   C1   N2   119.67  3.000
 P3E  N2   C1   N1   117.33  3.000
 P3E  N3   C1   N1   122.98  3.000
 P3E  N5   C2   N3   126.37  3.000
 P3E  N3   C2   C3   128.42  3.000
 P3E  N5   C2   C3   105.21  3.000
 P3E  N4   C3   C4   130.57  3.000
 P3E  C4   C3   C2   118.61  3.000
 P3E  N4   C3   C2   110.75  3.000
 P3E  N1   C4   O1   120.55  3.000
 P3E  N1   C4   C3   110.63  3.000
 P3E  O1   C4   C3   128.83  3.000
 P3E  H1   C5   O4   112.18  3.000
 P3E  H1   C5   N5   106.68  3.000
 P3E  O4   C5   N5   108.39  3.000
 P3E  H1   C5   C6   109.94  3.000
 P3E  O4   C5   C6   105.75  3.000
 P3E  N5   C5   C6   114.01  3.000
 P3E  H2   C6   O2   112.27  3.000
 P3E  H2   C6   C7   107.60  3.000
 P3E  O2   C6   C7   113.67  3.000
 P3E  H2   C6   C5   108.23  3.000
 P3E  C7   C6   C5   100.98  3.000
 P3E  O2   C6   C5   113.34  3.000
 P3E  H3   C7   O3   111.56  3.000
 P3E  H3   C7   C8   111.49  3.000
 P3E  O3   C7   C8   111.75  3.000
 P3E  H3   C7   C6   112.02  3.000
 P3E  C8   C7   C6   101.87  3.000
 P3E  O3   C7   C6   107.73  3.000
 P3E  H4   C8   O4   108.91  3.000
 P3E  H4   C8   C9   105.26  3.000
 P3E  O4   C8   C9   110.32  3.000
 P3E  H4   C8   C7   109.41  3.000
 P3E  O4   C8   C7   106.72  3.000
 P3E  C9   C8   C7   116.09  3.000
 P3E  H6   C9   H5   107.72  3.000
 P3E  H6   C9   O5   107.44  3.000
 P3E  H5   C9   O5   111.89  3.000
 P3E  H6   C9   C8   110.31  3.000
 P3E  H5   C9   C8   108.02  3.000
 P3E  O5   C9   C8   111.40  3.000
 P3E  H7   C10  N5   121.86  3.000
 P3E  H7   C10  N4   125.42  3.000
 P3E  N5   C10  N4   112.72  3.000
 P3E  H8   C11  N10  125.92  3.000
 P3E  H8   C11  N6   124.09  3.000
 P3E  N10  C11  N6   109.99  3.000
 P3E  N9   C12  N8   117.79  3.000
 P3E  N9   C12  N7   122.63  3.000
 P3E  N8   C12  N7   119.59  3.000
 P3E  O10  C13  N9   121.72  3.000
 P3E  O10  C13  C14  128.61  3.000
 P3E  N9   C13  C14  109.66  3.000
 P3E  N6   C14  C15  107.30  3.000
 P3E  N6   C14  C13  132.95  3.000
 P3E  C15  C14  C13  119.71  3.000
 P3E  N10  C15  N7   125.34  3.000
 P3E  N10  C15  C14  106.48  3.000
 P3E  N7   C15  C14  128.18  3.000
 P3E  H9   C16  O9   111.45  3.000
 P3E  H9   C16  N10  106.74  3.000
 P3E  O9   C16  N10  108.36  3.000
 P3E  H9   C16  C17  112.63  3.000
 P3E  O9   C16  C17  107.23  3.000
 P3E  N10  C16  C17  110.38  3.000
 P3E  H10  C17  O11  112.42  3.000
 P3E  H10  C17  C18  112.91  3.000
 P3E  O11  C17  C18  108.68  3.000
 P3E  H10  C17  C16  111.71  3.000
 P3E  O11  C17  C16  111.02  3.000
 P3E  C18  C17  C16   99.36  3.000
 P3E  H11  C18  O12  109.96  3.000
 P3E  H11  C18  C19  110.21  3.000
 P3E  O12  C18  C19  114.29  3.000
 P3E  H11  C18  C17  107.03  3.000
 P3E  C19  C18  C17  100.24  3.000
 P3E  O12  C18  C17  114.57  3.000
 P3E  H12  C19  O9   109.56  3.000
 P3E  H12  C19  C20  105.71  3.000
 P3E  O9   C19  C20  111.12  3.000
 P3E  H12  C19  C18  108.51  3.000
 P3E  O9   C19  C18  103.78  3.000
 P3E  C20  C19  C18  118.03  3.000
 P3E  H14  C20  H13  107.39  3.000
 P3E  H14  C20  O13  111.54  3.000
 P3E  H13  C20  O13  106.77  3.000
 P3E  H14  C20  C19  107.72  3.000
 P3E  H13  C20  C19  110.56  3.000
 P3E  O13  C20  C19  112.75  3.000
 P3E  C26  C22  C24  119.53  3.000
 P3E  C24  C22  C21  120.56  3.000
 P3E  C26  C22  C21  119.91  3.000
 P3E  H17  C23  C25  119.91  3.000
 P3E  H17  C23  C24  119.78  3.000
 P3E  C25  C23  C24  120.31  3.000
 P3E  H18  C24  C23  120.24  3.000
 P3E  H18  C24  C22  120.09  3.000
 P3E  C23  C24  C22  119.68  3.000
 P3E  H19  C25  C27  119.49  3.000
 P3E  H19  C25  C23  119.68  3.000
 P3E  C27  C25  C23  120.83  3.000
 P3E  H20  C26  C27  118.57  3.000
 P3E  H20  C26  C22  119.97  3.000
 P3E  C27  C26  C22  121.46  3.000
 P3E  C28  C27  C26  120.95  3.000
 P3E  C26  C27  C25  118.18  3.000
 P3E  C28  C27  C25  120.86  3.000
 P3E  H23  C28  H22  107.11  3.000
 P3E  H23  C28  H21  108.25  3.000
 P3E  H22  C28  H21  107.44  3.000
 P3E  H23  C28  C27  111.48  3.000
 P3E  H22  C28  C27  110.73  3.000
 P3E  H21  C28  C27  111.63  3.000
 P3E  H24  N1   C4   115.28  3.000
 P3E  H24  N1   C1   118.61  3.000
 P3E  C4   N1   C1   126.09  3.000
 P3E  H26  N2   H25  116.84  3.000
 P3E  H26  N2   C1   121.89  3.000
 P3E  H25  N2   C1   117.93  3.000
 P3E  C2   N3   C1   113.23  3.000
 P3E  C10  N4   C3   104.79  3.000
 P3E  C10  N5   C5   127.24  3.000
 P3E  C10  N5   C2   106.53  3.000
 P3E  C5   N5   C2   126.06  3.000
 P3E  C21  N6   C14  126.80  3.000
 P3E  C21  N6   C11  124.33  3.000
 P3E  C14  N6   C11  108.07  3.000
 P3E  C15  N7   C12  113.32  3.000
 P3E  H28  N8   H27  117.96  3.000
 P3E  H28  N8   C12  122.97  3.000
 P3E  H27  N8   C12  119.01  3.000
 P3E  H29  N9   C13  115.00  3.000
 P3E  H29  N9   C12  118.52  3.000
 P3E  C13  N9   C12  126.47  3.000
 P3E  C16  N10  C15  124.79  3.000
 P3E  C16  N10  C11  126.71  3.000
 P3E  C15  N10  C11  108.16  3.000
 P3E  H30  O2   C6   109.91  3.000
 P3E  H31  O3   C7   108.61  3.000
 P3E  C8   O4   C5   110.42  3.000
 P3E  P1   O5   C9   120.15  3.000
 P3E  H32  O7   P1   114.98  3.000
 P3E  P3   O8   P1   124.95  3.000
 P3E  C19  O9   C16  109.99  3.000
 P3E  H33  O11  C17  109.24  3.000
 P3E  H34  O12  C18  107.09  3.000
 P3E  P2   O13  C20  120.70  3.000
 P3E  H35  O14  P2   115.12  3.000
 P3E  P3   O16  P2   138.09  3.000
 P3E  H36  O17  P3   115.37  3.000
 P3E  O8   P1   O7   104.95  3.000
 P3E  O7   P1   O6   116.62  3.000
 P3E  O8   P1   O6   113.96  3.000
 P3E  O7   P1   O5   102.97  3.000
 P3E  O8   P1   O5    96.78  3.000
 P3E  O6   P1   O5   118.89  3.000
 P3E  O16  P2   O15  108.05  3.000
 P3E  O16  P2   O14  106.49  3.000
 P3E  O15  P2   O14  118.98  3.000
 P3E  O16  P2   O13  105.65  3.000
 P3E  O14  P2   O13   98.71  3.000
 P3E  O15  P2   O13  117.71  3.000
 P3E  O18  P3   O17  119.70  3.000
 P3E  O17  P3   O16  102.78  3.000
 P3E  O18  P3   O16  114.21  3.000
 P3E  O17  P3   O8   101.96  3.000
 P3E  O18  P3   O8   114.49  3.000
 P3E  O16  P3   O8   101.28  3.000
 P3E  H16  C21  H15  107.98  3.000
 P3E  H16  C21  N6   108.45  3.000
 P3E  H15  C21  N6   106.56  3.000
 P3E  H16  C21  C22  111.79  3.000
 P3E  H15  C21  C22  111.43  3.000
 P3E  N6   C21  C22  110.43  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
 P3E  CONST_01  N4   C10  N5   C2      0.00   0.0  0
 P3E  CONST_02  C10  N4   C3   C2      0.00   0.0  0
 P3E  CONST_03  N5   C10  N4   C3      0.00   0.0  0
 P3E  CONST_04  C10  N5   C2   C3      0.00   0.0  0
 P3E  CONST_05  C15  C14  N6   C11     0.00   0.0  0
 P3E  CONST_06  C14  C15  N10  C11     0.00   0.0  0
 P3E  CONST_07  N10  C11  N6   C14     0.00   0.0  0
 P3E  CONST_08  N6   C11  N10  C15     0.00   0.0  0
 P3E  CONST_09  C25  C27  C26  C22     0.00   0.0  0
 P3E  CONST_10  C25  C23  C24  C22     0.00   0.0  0
 P3E  CONST_11  C26  C27  C25  C23     0.00   0.0  0
 P3E  CONST_12  C26  C22  C24  C23     0.00   0.0  0
 P3E  CONST_13  C27  C25  C23  C24     0.00   0.0  0
 P3E  CONST_14  C27  C26  C22  C24     0.00   0.0  0
 P3E  CONST_15  N5   C2   C3   N4      0.00   0.0  0
 P3E  CONST_16  N10  C15  C14  N6      0.00   0.0  0
 P3E  CONST_17  C5   N5   C2   C3    180.00   0.0  0
 P3E  CONST_18  N4   C10  N5   C5    180.00   0.0  0
 P3E  CONST_19  N3   C2   N5   C5      0.00   0.0  0
 P3E  CONST_20  C16  N10  C15  C14   180.00   0.0  0
 P3E  CONST_21  N7   C15  N10  C16     0.00   0.0  0
 P3E  CONST_22  N6   C11  N10  C16   180.00   0.0  0
 P3E  CONST_23  C3   C4   N1   C1      0.00   0.0  0
 P3E  CONST_24  N1   C1   N3   C2      0.00   0.0  0
 P3E  CONST_25  N3   C1   N1   C4      0.00   0.0  0
 P3E  CONST_26  C14  C13  N9   C12     0.00   0.0  0
 P3E  CONST_27  N7   C12  N9   C13     0.00   0.0  0
 P3E  CONST_28  N9   C12  N7   C15     0.00   0.0  0
 P3E  CONST_29  C21  N6   C14  C13     0.00   0.0  0
 P3E  CONST_30  C21  N6   C14  C15   180.00   0.0  0
 P3E  CONST_31  C27  C26  C22  C21   180.00   0.0  0
 P3E  CONST_32  C23  C24  C22  C21   180.00   0.0  0
 P3E  CONST_33  N10  C11  N6   C21   180.00   0.0  0
 P3E  CONST_34  C28  C27  C26  C22   180.00   0.0  0
 P3E  CONST_35  C28  C27  C25  C23   180.00   0.0  0
 P3E  CONST_36  O1   C4   N1   C1    180.00   0.0  0
 P3E  CONST_37  N2   C1   N3   C2    180.00   0.0  0
 P3E  CONST_38  N2   C1   N1   C4    180.00   0.0  0
 P3E  CONST_39  O10  C13  N9   C12   180.00   0.0  0
 P3E  CONST_40  N8   C12  N9   C13   180.00   0.0  0
 P3E  CONST_41  N8   C12  N7   C15   180.00   0.0  0
 P3E  CONST_42  H7   C10  N5   C2    180.00   0.0  0
 P3E  CONST_43  H7   C10  N4   C3    180.00   0.0  0
 P3E  CONST_44  H7   C10  N5   C5      0.00   0.0  0
 P3E  CONST_45  H8   C11  N6   C14   180.00   0.0  0
 P3E  CONST_46  H8   C11  N10  C15   180.00   0.0  0
 P3E  CONST_47  H8   C11  N10  C16     0.00   0.0  0
 P3E  CONST_48  H17  C23  C24  C22   180.00   0.0  0
 P3E  CONST_49  H19  C25  C23  C24   180.00   0.0  0
 P3E  CONST_50  H20  C26  C22  C24   180.00   0.0  0
 P3E  CONST_51  H20  C26  C27  C25   180.00   0.0  0
 P3E  CONST_52  H18  C24  C23  C25   180.00   0.0  0
 P3E  CONST_53  H19  C25  C27  C26   180.00   0.0  0
 P3E  CONST_54  H18  C24  C22  C26   180.00   0.0  0
 P3E  CONST_55  H17  C23  C25  C27   180.00   0.0  0
 P3E  CONST_56  H24  N1   C4   C3    180.00   0.0  0
 P3E  CONST_57  H29  N9   C13  C14   180.00   0.0  0
 P3E  CONST_58  H24  N1   C1   N3    180.00   0.0  0
 P3E  CONST_59  H29  N9   C12  N7    180.00   0.0  0
 P3E  CONST_60  H24  N1   C4   O1      0.00   0.0  0
 P3E  CONST_61  H25  N2   C1   N1    180.00   0.0  0
 P3E  CONST_62  H26  N2   C1   N1      0.00   0.0  0
 P3E  CONST_63  H24  N1   C1   N2      0.00   0.0  0
 P3E  CONST_64  H25  N2   C1   N3      0.00   0.0  0
 P3E  CONST_65  H26  N2   C1   N3    180.00   0.0  0
 P3E  CONST_66  H27  N8   C12  N7      0.00   0.0  0
 P3E  CONST_67  H28  N8   C12  N7    180.00   0.0  0
 P3E  CONST_68  H29  N9   C12  N8      0.00   0.0  0
 P3E  CONST_69  H27  N8   C12  N9    180.00   0.0  0
 P3E  CONST_70  H28  N8   C12  N9      0.00   0.0  0
 P3E  CONST_71  H29  N9   C13  O10     0.00   0.0  0
 P3E  Var_01    C22  C21  N6   C11    97.16  30.0  2
 P3E  Var_02    C22  C21  N6   C14   -71.27  30.0  2
 P3E  Var_03    N6   C21  C22  C24   120.43  30.0  2
 P3E  Var_04    N6   C21  C22  C26   -59.84  30.0  2
 P3E  Var_05    H15  C21  N6   C11   -24.01  30.0  2
 P3E  Var_06    H16  C21  N6   C11  -140.03  30.0  2
 P3E  Var_07    H15  C21  N6   C14   167.56  30.0  2
 P3E  Var_08    H16  C21  N6   C14    51.54  30.0  2
 P3E  Var_09    H15  C21  C22  C24  -121.34  30.0  2
 P3E  Var_10    H16  C21  C22  C24    -0.41  30.0  2
 P3E  Var_11    H21  C28  C27  C25   161.25  30.0  2
 P3E  Var_12    H22  C28  C27  C25   -79.09  30.0  2
 P3E  Var_13    H23  C28  C27  C25    40.05  30.0  2
 P3E  Var_14    H21  C28  C27  C26   -19.70  30.0  2
 P3E  Var_15    H22  C28  C27  C26    99.96  30.0  2
 P3E  Var_16    H23  C28  C27  C26  -140.90  30.0  2
 P3E  Var_17    H15  C21  C22  C26    58.40  30.0  2
 P3E  Var_18    H16  C21  C22  C26   179.33  30.0  2
 P3E  Var_19    P1   O5   C9   C8   -128.61  30.0  1
 P3E  Var_20    P2   O13  C20  C19  -105.01  30.0  3
 P3E  Var_21    O6   P1   O5   C9     65.67  30.0  3
 P3E  Var_22    O8   P1   O5   C9   -172.14  30.0  3
 P3E  Var_23    O7   P1   O5   C9    -65.04  30.0  3
 P3E  Var_24    O15  P2   O13  C20    57.01  30.0  1
 P3E  Var_25    O14  P2   O13  C20  -173.64  30.0  1
 P3E  Var_26    O16  P2   O13  C20   -63.69  30.0  1
 P3E  Var_27    P3   O8   P1   O5   -160.27  30.0  2
 P3E  Var_28    P3   O8   P1   O6    -34.45  30.0  2
 P3E  Var_29    P3   O8   P1   O7     94.32  30.0  2
 P3E  Var_30    P2   O16  P3   O8    109.57  30.0  1
 P3E  Var_31    P3   O16  P2   O13   -43.86  30.0  3
 P3E  Var_32    P3   O16  P2   O14    60.43  30.0  3
 P3E  Var_33    P3   O16  P2   O15  -170.68  30.0  3
 P3E  Var_34    P1   O8   P3   O16    80.07  30.0  3
 P3E  Var_35    P2   O16  P3   O17     4.39  30.0  1
 P3E  Var_36    P1   O8   P3   O17  -174.10  30.0  3
 P3E  Var_37    P2   O16  P3   O18  -126.84  30.0  1
 P3E  Var_38    P1   O8   P3   O18   -43.33  30.0  3
 P3E  Var_39    H5   C9   O5   P1     -7.56  30.0  3
 P3E  Var_40    H6   C9   O5   P1    110.47  30.0  3
 P3E  Var_41    H13  C20  O13  P2    133.38  30.0  1
 P3E  Var_42    H14  C20  O13  P2     16.35  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
 P3E  chir_01  C5   C6   N5   O4   positiv
 P3E  chir_02  C6   O2   C7   C5   positiv
 P3E  chir_03  C7   O3   C8   C6   positiv
 P3E  chir_04  C8   O4   C7   C9   negativ
 P3E  chir_05  C16  C17  N10  O9   positiv
 P3E  chir_06  C17  O11  C18  C16  positiv
 P3E  chir_07  C18  O12  C19  C17  positiv
 P3E  chir_08  C19  O9   C18  C20  negativ
 P3E  chir_09  P1   O5   O8   O7   both
 P3E  chir_10  P2   O16  O14  O15  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
 P3E  plan-1  C22  0.020
 P3E  plan-1  C23  0.020
 P3E  plan-1  C24  0.020
 P3E  plan-1  C25  0.020
 P3E  plan-1  C26  0.020
 P3E  plan-1  C27  0.020
 P3E  plan-1  C28  0.020
 P3E  plan-1  H17  0.020
 P3E  plan-1  H18  0.020
 P3E  plan-1  H19  0.020
 P3E  plan-1  H20  0.020
 P3E  plan-1  C21  0.020
 P3E  plan-2  C1   0.020
 P3E  plan-2  C2   0.020
 P3E  plan-2  C3   0.020
 P3E  plan-2  C4   0.020
 P3E  plan-2  O1   0.020
 P3E  plan-2  C5   0.020
 P3E  plan-2  C10  0.020
 P3E  plan-2  N1   0.020
 P3E  plan-2  N2   0.020
 P3E  plan-2  N3   0.020
 P3E  plan-2  N4   0.020
 P3E  plan-2  N5   0.020
 P3E  plan-2  H7   0.020
 P3E  plan-2  H24  0.020
 P3E  plan-2  H25  0.020
 P3E  plan-2  H26  0.020
 P3E  plan-3  C11  0.020
 P3E  plan-3  C12  0.020
 P3E  plan-3  C13  0.020
 P3E  plan-3  C14  0.020
 P3E  plan-3  C15  0.020
 P3E  plan-3  C16  0.020
 P3E  plan-3  N6   0.020
 P3E  plan-3  N7   0.020
 P3E  plan-3  N8   0.020
 P3E  plan-3  N9   0.020
 P3E  plan-3  N10  0.020
 P3E  plan-3  H8   0.020
 P3E  plan-3  H27  0.020
 P3E  plan-3  H28  0.020
 P3E  plan-3  H29  0.020
 P3E  plan-3  O10  0.020
 P3E  plan-3  C21  0.020

