# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version 1.18.1-3865-
#   - file written: Thu Jun 25 13:15:00 2020
#   Inital geometry file: a 163 line input string
#   Ligand name: [(2R,3R,4S,5R)-5-(6-amino-9H-purin-9-yl)-3,4-dihydroxytetrahydrofuran-2-yl]methyl [(2R,3S,4S,5R)-5-(4-carbamoyl-1,3-selenazol-2-yl)-3,4-dihydroxytetrahydrofuran-2-yl]methyl methanediylbis[hydrogen (R,S)-phosphonate] (non-preferred name)
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: NC(=O)c1c[se]c(n1)[C@@H]2O[C@H](CO[P@](O)(=O)C[P@](O)(=O)OC[C@H]3O[C@H]([C@@H](O)[C@H]3O)n4cnc5c(N)ncnc45)[C@@H](O)[C@@H]2O
#
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
 SAD  SAD  '[(2R,3R,4S,5R)-5-(6-amino-9H-purin-9-yl)-3,4-dihydroxytetrahydrofuran-2-yl]methyl [(2R,3S,4S,5R)-5-(4-carbamoyl-1,3-selenazol-2-yl)-3,4-dihydroxytetrahydrofuran-2-yl]methyl methanediylbis[hydrogen (R,S)-phosphonate] (non-preferred name)'  ligand  68  43  .  2021-08-23  2021-08-23  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_SAD
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
 SAD  PA    P   P      0   1.286   0.3194   1.9438  -1.5714
 SAD  O1A   O   O      0  -0.784  -0.6614   2.1010  -2.7078
 SAD  O2A   O   OP    -1  -0.800   0.7638   3.1761  -0.8311
 SAD  O5B   O   O2     0  -0.629   1.6683   1.1562  -2.1523
 SAD  C5B   C   CH2    0  -0.143   2.3214   1.6984  -3.2716
 SAD  C4B   C   CH1    0  -0.038   2.8385   0.5714  -4.1469
 SAD  O4B   O   O2     0  -0.490   1.7752  -0.3031  -4.5424
 SAD  C3B   C   CH1    0  -0.035   3.4512   1.0895  -5.4404
 SAD  O3B   O   OH1    0  -0.670   4.4196   0.1751  -5.8867
 SAD  C2B   C   CH1    0  -0.047   2.2295   1.0852  -6.3626
 SAD  O2B   O   OH1    0  -0.653   2.5183   1.0225  -7.7271
 SAD  C1B   C   CH1    0   0.229   1.5280  -0.1955  -5.9113
 SAD  N9A   N   NR5    0  -0.542   0.1012  -0.1893  -6.1353
 SAD  C8A   C   CR15   0   0.055  -0.8551   0.4524  -5.3914
 SAD  N7A   N   N      0  -0.462  -2.0566   0.2988  -5.8720
 SAD  C5A   C   CR5    0  -0.012  -1.8877  -0.4779  -6.9880
 SAD  C6A   C   C      0   0.449  -2.7861  -0.9919  -7.9399
 SAD  N6A   N   NH2    0  -0.819  -4.0980  -0.7493  -7.8959
 SAD  N1A   N   N      0  -0.475  -2.2911  -1.7449  -8.9287
 SAD  C2A   C   C1     0   0.039  -0.9807  -1.9747  -8.9713
 SAD  N3A   N   N      0  -0.455  -0.0427  -1.5442  -8.1472
 SAD  C4A   C   CR5    0   0.484  -0.5507  -0.7962  -7.1688
 SAD  C3    C   CH2    0  -1.004  -0.2116   0.6499  -0.4035
 SAD  PN    P   P      0   1.291  -1.4185   1.2821   0.8122
 SAD  O1N   O   O      0  -0.805  -2.5573   1.9679   0.1071
 SAD  O2N   O   OP    -1  -0.789  -0.7345   1.9792   1.9554
 SAD  O5D   O   O2     0  -0.632  -1.9515  -0.2062   1.3470
 SAD  C5D   C   CH2    0  -0.138  -2.8079  -0.2436   2.4590
 SAD  C4D   C   CH1    0  -0.037  -2.7261  -1.6233   3.0887
 SAD  O4D   O   O2     0  -0.496  -1.3734  -1.9406   3.4267
 SAD  C3D   C   CH1    0  -0.038  -3.5123  -1.7148   4.3901
 SAD  O3D   O   OH1    0  -0.668  -3.8966  -3.0504   4.5892
 SAD  C2D   C   CH1    0  -0.008  -2.4558  -1.2729   5.4004
 SAD  O2D   O   OH1    0  -0.657  -2.7756  -1.6675   6.6982
 SAD  C1D   C   CH1    0   0.002  -1.1968  -1.9436   4.8211
 SAD  C2N   C   CR5    0  -0.012   0.0413  -1.1892   5.1625
 SAD  N3N   N   N      0  -0.387   0.5692  -1.1725   6.3355
 SAD  C4N   C   CR5    0   0.186   1.6571  -0.3453   6.4133
 SAD  C5N   C   CR15   0  -0.550   2.0033   0.3248   5.2789
 SAD  SE1N  SE  SE     0   0.365   0.8461  -0.0782   3.9014
 SAD  C6N   C   C      0   0.455   2.3296  -0.2170   7.7383
 SAD  O6N   O   O      0  -0.475   1.7411  -0.4994   8.7700
 SAD  N6N   N   NH2    0  -0.812   3.5916   0.2384   7.7085
 SAD  H51A  H   HCH2   0   0.202   1.6604   2.3538  -3.8523
 SAD  H52A  H   HCH2   0   0.218   3.1820   2.3059  -2.9655
 SAD  H4B   H   HCH1   0   0.256   3.5664  -0.0180  -3.5803
 SAD  H3B   H   HCH1   0   0.249   3.8707   2.0971  -5.3186
 SAD  HO3A  H   HOH1   0   0.448   4.5479   0.3167  -6.8320
 SAD  H2B   H   HCH1   0   0.248   1.5935   1.9474  -6.1234
 SAD  HO2A  H   HOH1   0   0.468   2.6943   1.9132  -8.0467
 SAD  H1B   H   HCH1   0   0.254   1.9202  -1.0553  -6.4670
 SAD  H8A   H   HCR5   0   0.341  -0.6190   1.0023  -4.4843
 SAD  H61A  H   HNH2   0   0.401  -4.7153  -1.1682  -8.5695
 SAD  H62A  H   HNH2   0   0.410  -4.5033  -0.2349  -7.1341
 SAD  H2A   H   H      0   0.248  -0.6444  -2.5962  -9.7949
 SAD  H31   H   HCH2   0   0.261   0.6555   0.2549   0.1307
 SAD  H32   H   HCH2   0   0.260  -0.6499  -0.1753  -0.9693
 SAD  H51N  H   HCH2   0   0.215  -3.8506  -0.0635   2.1677
 SAD  H52N  H   HCH2   0   0.202  -2.5431   0.5248   3.1959
 SAD  H4D   H   HCH1   0   0.255  -3.0825  -2.3670   2.3688
 SAD  H3D   H   HCH1   0   0.254  -4.3778  -1.0385   4.3898
 SAD  HO3N  H   HOH1   0   0.453  -4.2279  -3.1408   5.4889
 SAD  H2D   H   HCH1   0   0.235  -2.3437  -0.1819   5.3281
 SAD  HO2N  H   HOH1   0   0.459  -2.0605  -1.4008   7.2869
 SAD  H1D   H   HCH1   0   0.261  -1.1108  -2.9656   5.2134
 SAD  HN5   H   HCR5   0   0.304   2.8122   1.0322   5.1607
 SAD  H61N  H   HNH2   0   0.406   4.0940   0.3776   8.5696
 SAD  H62N  H   HNH2   0   0.412   4.1060   0.3569   6.8535

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
 SAD  PA   O1A   deloc     1.509  0.020  1.509
 SAD  PA   O2A   deloc     1.505  0.020  1.505
 SAD  PA   O5B   single    1.667  0.020  1.667
 SAD  PA   C3    single    1.822  0.020  1.822
 SAD  O5B  C5B   single    1.405  0.020  1.405
 SAD  C5B  C4B   single    1.518  0.020  1.518
 SAD  C5B  H51A  single    0.970  0.020  1.090
 SAD  C5B  H52A  single    0.970  0.020  1.090
 SAD  C4B  O4B   single    1.432  0.020  1.432
 SAD  C4B  C3B   single    1.522  0.020  1.522
 SAD  C4B  H4B   single    0.970  0.020  1.090
 SAD  O4B  C1B   single    1.395  0.020  1.395
 SAD  C3B  O3B   single    1.405  0.020  1.405
 SAD  C3B  C2B   single    1.531  0.020  1.531
 SAD  C3B  H3B   single    0.970  0.020  1.090
 SAD  O3B  HO3A  single    0.850  0.020  0.980
 SAD  C2B  O2B   single    1.396  0.020  1.396
 SAD  C2B  C1B   single    1.528  0.020  1.528
 SAD  C2B  H2B   single    0.970  0.020  1.090
 SAD  O2B  HO2A  single    0.850  0.020  0.980
 SAD  C1B  N9A   single    1.444  0.020  1.444
 SAD  C1B  H1B   single    0.970  0.020  1.090
 SAD  N9A  C8A   aromatic  1.371  0.020  1.371
 SAD  N9A  C4A   aromatic  1.364  0.020  1.364
 SAD  C8A  N7A   aromatic  1.303  0.020  1.303
 SAD  C8A  H8A   single    0.930  0.020  1.080
 SAD  N7A  C5A   aromatic  1.370  0.020  1.370
 SAD  C5A  C6A   aromatic  1.406  0.020  1.406
 SAD  C5A  C4A   aromatic  1.386  0.020  1.386
 SAD  C6A  N6A   single    1.335  0.020  1.335
 SAD  C6A  N1A   aromatic  1.338  0.020  1.338
 SAD  N6A  H61A  single    0.860  0.020  1.020
 SAD  N6A  H62A  single    0.860  0.020  1.020
 SAD  N1A  C2A   aromatic  1.331  0.020  1.331
 SAD  C2A  N3A   aromatic  1.321  0.020  1.321
 SAD  C2A  H2A   single    0.930  0.020  1.080
 SAD  N3A  C4A   aromatic  1.332  0.020  1.332
 SAD  C3   PN    single    1.826  0.020  1.826
 SAD  C3   H31   single    0.970  0.020  1.090
 SAD  C3   H32   single    0.970  0.020  1.090
 SAD  PN   O1N   deloc     1.505  0.020  1.505
 SAD  PN   O2N   deloc     1.504  0.020  1.504
 SAD  PN   O5D   single    1.669  0.020  1.669
 SAD  O5D  C5D   single    1.404  0.020  1.404
 SAD  C5D  C4D   single    1.519  0.020  1.519
 SAD  C5D  H51N  single    0.970  0.020  1.090
 SAD  C5D  H52N  single    0.970  0.020  1.090
 SAD  C4D  O4D   single    1.430  0.020  1.430
 SAD  C4D  C3D   single    1.523  0.020  1.523
 SAD  C4D  H4D   single    0.970  0.020  1.090
 SAD  O4D  C1D   single    1.406  0.020  1.406
 SAD  C3D  O3D   single    1.404  0.020  1.404
 SAD  C3D  C2D   single    1.527  0.020  1.527
 SAD  C3D  H3D   single    0.970  0.020  1.090
 SAD  O3D  HO3N  single    0.850  0.020  0.980
 SAD  C2D  O2D   single    1.394  0.020  1.394
 SAD  C2D  C1D   single    1.540  0.020  1.540
 SAD  C2D  H2D   single    0.970  0.020  1.090
 SAD  O2D  HO2N  single    0.850  0.020  0.980
 SAD  C1D  C2N   single    1.489  0.020  1.489
 SAD  C1D  H1D   single    0.970  0.020  1.090
 SAD  C2N  N3N   aromatic  1.286  0.020  1.286
 SAD  C2N  SE1N  aromatic  1.863  0.020  1.863
 SAD  N3N  C4N   aromatic  1.369  0.020  1.369
 SAD  C4N  C5N   aromatic  1.362  0.020  1.362
 SAD  C4N  C6N   single    1.491  0.020  1.491
 SAD  C5N  SE1N  aromatic  1.844  0.020  1.844
 SAD  C5N  HN5   single    0.930  0.020  1.080
 SAD  C6N  O6N   double    1.221  0.020  1.221
 SAD  C6N  N6N   single    1.342  0.020  1.342
 SAD  N6N  H61N  single    0.860  0.020  1.020
 SAD  N6N  H62N  single    0.860  0.020  1.020

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
 SAD  C3    PA    O5B    97.11  3.000
 SAD  C3    PA    O2A   110.63  3.000
 SAD  O5B   PA    O2A   108.63  3.000
 SAD  C3    PA    O1A   111.54  3.000
 SAD  O5B   PA    O1A   108.22  3.000
 SAD  O2A   PA    O1A   118.49  3.000
 SAD  C5B   O5B   PA    118.14  3.000
 SAD  H52A  C5B   H51A  106.83  3.000
 SAD  H52A  C5B   C4B   107.74  3.000
 SAD  H51A  C5B   C4B   110.10  3.000
 SAD  H52A  C5B   O5B   110.86  3.000
 SAD  H51A  C5B   O5B   111.86  3.000
 SAD  C4B   C5B   O5B   109.35  3.000
 SAD  H4B   C4B   C3B   110.82  3.000
 SAD  H4B   C4B   O4B   107.93  3.000
 SAD  C3B   C4B   O4B   105.78  3.000
 SAD  H4B   C4B   C5B   109.14  3.000
 SAD  C3B   C4B   C5B   111.99  3.000
 SAD  O4B   C4B   C5B   111.08  3.000
 SAD  C1B   O4B   C4B   110.82  3.000
 SAD  H3B   C3B   C2B   111.98  3.000
 SAD  H3B   C3B   O3B   111.66  3.000
 SAD  C2B   C3B   O3B   110.91  3.000
 SAD  H3B   C3B   C4B   111.83  3.000
 SAD  C2B   C3B   C4B   100.94  3.000
 SAD  O3B   C3B   C4B   109.02  3.000
 SAD  HO3A  O3B   C3B   107.92  3.000
 SAD  H2B   C2B   C1B   109.14  3.000
 SAD  H2B   C2B   O2B   111.59  3.000
 SAD  C1B   C2B   O2B   110.24  3.000
 SAD  H2B   C2B   C3B   109.20  3.000
 SAD  C1B   C2B   C3B   101.00  3.000
 SAD  O2B   C2B   C3B   115.08  3.000
 SAD  HO2A  O2B   C2B   108.71  3.000
 SAD  H1B   C1B   N9A   106.15  3.000
 SAD  H1B   C1B   C2B   110.07  3.000
 SAD  N9A   C1B   C2B   113.83  3.000
 SAD  H1B   C1B   O4B   111.93  3.000
 SAD  N9A   C1B   O4B   109.12  3.000
 SAD  C2B   C1B   O4B   105.84  3.000
 SAD  C4A   N9A   C8A   106.61  3.000
 SAD  C4A   N9A   C1B   125.99  3.000
 SAD  C8A   N9A   C1B   127.37  3.000
 SAD  H8A   C8A   N7A   124.60  3.000
 SAD  H8A   C8A   N9A   122.56  3.000
 SAD  N7A   C8A   N9A   112.82  3.000
 SAD  C5A   N7A   C8A   104.69  3.000
 SAD  C4A   C5A   C6A   116.36  3.000
 SAD  C4A   C5A   N7A   110.81  3.000
 SAD  C6A   C5A   N7A   132.83  3.000
 SAD  N1A   C6A   N6A   119.36  3.000
 SAD  N1A   C6A   C5A   118.02  3.000
 SAD  N6A   C6A   C5A   122.63  3.000
 SAD  H62A  N6A   H61A  118.28  3.000
 SAD  H62A  N6A   C6A   120.97  3.000
 SAD  H61A  N6A   C6A   120.39  3.000
 SAD  C2A   N1A   C6A   119.01  3.000
 SAD  H2A   C2A   N3A   116.12  3.000
 SAD  H2A   C2A   N1A   115.35  3.000
 SAD  N3A   C2A   N1A   128.53  3.000
 SAD  C4A   N3A   C2A   111.74  3.000
 SAD  N3A   C4A   C5A   126.34  3.000
 SAD  N3A   C4A   N9A   128.60  3.000
 SAD  C5A   C4A   N9A   105.06  3.000
 SAD  H32   C3    H31   107.37  3.000
 SAD  H32   C3    PN    109.95  3.000
 SAD  H31   C3    PN    108.92  3.000
 SAD  H32   C3    PA    108.75  3.000
 SAD  H31   C3    PA    109.81  3.000
 SAD  PN    C3    PA    111.93  3.000
 SAD  O5D   PN    O2N   108.37  3.000
 SAD  O5D   PN    O1N   108.35  3.000
 SAD  O2N   PN    O1N   119.29  3.000
 SAD  O5D   PN    C3     96.64  3.000
 SAD  O2N   PN    C3    111.48  3.000
 SAD  O1N   PN    C3    110.24  3.000
 SAD  C5D   O5D   PN    118.19  3.000
 SAD  H52N  C5D   H51N  107.02  3.000
 SAD  H52N  C5D   C4D   110.16  3.000
 SAD  H51N  C5D   C4D   108.08  3.000
 SAD  H52N  C5D   O5D   111.47  3.000
 SAD  H51N  C5D   O5D   111.40  3.000
 SAD  C4D   C5D   O5D   108.65  3.000
 SAD  H4D   C4D   C3D   110.67  3.000
 SAD  H4D   C4D   O4D   108.22  3.000
 SAD  C3D   C4D   O4D   105.84  3.000
 SAD  H4D   C4D   C5D   109.08  3.000
 SAD  C3D   C4D   C5D   112.40  3.000
 SAD  O4D   C4D   C5D   110.52  3.000
 SAD  C1D   O4D   C4D   110.72  3.000
 SAD  H3D   C3D   C2D   111.54  3.000
 SAD  H3D   C3D   O3D   111.72  3.000
 SAD  C2D   C3D   O3D   111.77  3.000
 SAD  H3D   C3D   C4D   111.69  3.000
 SAD  C2D   C3D   C4D   101.00  3.000
 SAD  O3D   C3D   C4D   108.64  3.000
 SAD  HO3N  O3D   C3D   108.42  3.000
 SAD  H2D   C2D   C1D   108.92  3.000
 SAD  H2D   C2D   O2D   111.45  3.000
 SAD  C1D   C2D   O2D   114.50  3.000
 SAD  H2D   C2D   C3D   108.31  3.000
 SAD  C1D   C2D   C3D   101.00  3.000
 SAD  O2D   C2D   C3D   112.05  3.000
 SAD  HO2N  O2D   C2D   108.68  3.000
 SAD  H1D   C1D   C2N   108.93  3.000
 SAD  H1D   C1D   C2D   109.58  3.000
 SAD  C2N   C1D   C2D   111.89  3.000
 SAD  H1D   C1D   O4D   111.49  3.000
 SAD  C2N   C1D   O4D   109.31  3.000
 SAD  C2D   C1D   O4D   105.64  3.000
 SAD  SE1N  C2N   N3N   115.60  3.000
 SAD  SE1N  C2N   C1D   120.39  3.000
 SAD  N3N   C2N   C1D   123.83  3.000
 SAD  C4N   N3N   C2N   112.70  3.000
 SAD  C6N   C4N   C5N   125.66  3.000
 SAD  C6N   C4N   N3N   117.45  3.000
 SAD  C5N   C4N   N3N   116.86  3.000
 SAD  HN5   C5N   SE1N  122.07  3.000
 SAD  HN5   C5N   C4N   127.09  3.000
 SAD  SE1N  C5N   C4N   110.81  3.000
 SAD  C5N   SE1N  C2N    84.02  3.000
 SAD  N6N   C6N   O6N   123.41  3.000
 SAD  N6N   C6N   C4N   115.69  3.000
 SAD  O6N   C6N   C4N   120.89  3.000
 SAD  H62N  N6N   H61N  117.14  3.000
 SAD  H62N  N6N   C6N   122.71  3.000
 SAD  H61N  N6N   C6N   119.82  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
 SAD  CONST_01  C5A   N7A   C8A   N9A      0.00   0.0  0
 SAD  CONST_02  N7A   C5A   C4A   N9A      0.00   0.0  0
 SAD  CONST_03  C6A   C5A   C4A   N9A    180.00   0.0  0
 SAD  CONST_04  C2A   N3A   C4A   N9A    180.00   0.0  0
 SAD  CONST_05  C5A   C4A   N9A   C8A      0.00   0.0  0
 SAD  CONST_06  N3A   C4A   N9A   C8A    180.00   0.0  0
 SAD  CONST_07  C6A   C5A   N7A   C8A    180.00   0.0  0
 SAD  CONST_08  C4A   C5A   N7A   C8A      0.00   0.0  0
 SAD  CONST_09  C4A   N9A   C8A   N7A      0.00   0.0  0
 SAD  CONST_10  N1A   C6A   C5A   N7A    180.00   0.0  0
 SAD  CONST_11  N3A   C4A   C5A   N7A    180.00   0.0  0
 SAD  CONST_12  C2A   N1A   C6A   C5A      0.00   0.0  0
 SAD  CONST_13  C2A   N3A   C4A   C5A      0.00   0.0  0
 SAD  CONST_14  N3A   C4A   C5A   C6A      0.00   0.0  0
 SAD  CONST_15  N3A   C2A   N1A   C6A      0.00   0.0  0
 SAD  CONST_16  C4A   C5A   C6A   N1A      0.00   0.0  0
 SAD  CONST_17  C4A   N3A   C2A   N1A      0.00   0.0  0
 SAD  CONST_18  C5N   C4N   N3N   C2N      0.00   0.0  0
 SAD  CONST_19  C4N   C5N   SE1N  C2N      0.00   0.0  0
 SAD  CONST_20  C5N   SE1N  C2N   N3N      0.00   0.0  0
 SAD  CONST_21  SE1N  C5N   C4N   N3N      0.00   0.0  0
 SAD  CONST_22  SE1N  C2N   N3N   C4N      0.00   0.0  0
 SAD  CONST_23  N7A   C8A   N9A   C1B    180.00   0.0  0
 SAD  CONST_24  C5A   C4A   N9A   C1B    180.00   0.0  0
 SAD  CONST_25  N3A   C4A   N9A   C1B      0.00   0.0  0
 SAD  CONST_26  C4N   N3N   C2N   C1D    180.00   0.0  0
 SAD  CONST_27  C5N   SE1N  C2N   C1D    180.00   0.0  0
 SAD  CONST_28  N6A   C6A   C5A   N7A      0.00   0.0  0
 SAD  CONST_29  C4A   C5A   C6A   N6A    180.00   0.0  0
 SAD  CONST_30  C2A   N1A   C6A   N6A    180.00   0.0  0
 SAD  CONST_31  C6N   C4N   N3N   C2N    180.00   0.0  0
 SAD  CONST_32  C6N   C4N   C5N   SE1N   180.00   0.0  0
 SAD  CONST_33  H8A   C8A   N9A   C1B      0.00   0.0  0
 SAD  CONST_34  H2A   C2A   N1A   C6A    180.00   0.0  0
 SAD  CONST_35  HN5   C5N   SE1N  C2N    180.00   0.0  0
 SAD  CONST_36  H61A  N6A   C6A   C5A    180.00   0.0  0
 SAD  CONST_37  H62A  N6A   C6A   C5A      0.00   0.0  0
 SAD  CONST_38  H61N  N6N   C6N   C4N    180.00   0.0  0
 SAD  CONST_39  H62N  N6N   C6N   C4N      0.00   0.0  0
 SAD  Var_01    O6N   C6N   C4N   N3N    -20.89  30.0  2
 SAD  Var_02    C4B   C5B   O5B   PA    -143.81  30.0  3
 SAD  Var_03    C4D   C5D   O5D   PN    -158.08  30.0  3
 SAD  Var_04    O1N   PN    C3    PA      52.27  30.0  3
 SAD  Var_05    PN    C3    PA    O1A    -83.25  30.0  3
 SAD  Var_06    C3    PA    O5B   C5B    170.08  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
 SAD  chir_02  C4B  C5B  O4B  C3B  negativ
 SAD  chir_03  C3B  O3B  C4B  C2B  positiv
 SAD  chir_04  C2B  O2B  C3B  C1B  positiv
 SAD  chir_05  C1B  O4B  N9A  C2B  negativ
 SAD  chir_07  C4D  C5D  O4D  C3D  negativ
 SAD  chir_08  C3D  O3D  C4D  C2D  positiv
 SAD  chir_09  C2D  O2D  C3D  C1D  positiv
 SAD  chir_10  C1D  O4D  C2D  C2N  positiv

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
 SAD  plan-1  C6A   0.020
 SAD  plan-1  N6A   0.020
 SAD  plan-1  H61A  0.020
 SAD  plan-1  H62A  0.020
 SAD  plan-2  C1D   0.020
 SAD  plan-2  C2N   0.020
 SAD  plan-2  N3N   0.020
 SAD  plan-2  C4N   0.020
 SAD  plan-2  C5N   0.020
 SAD  plan-2  SE1N  0.020
 SAD  plan-2  C6N   0.020
 SAD  plan-2  HN5   0.020
 SAD  plan-3  C1B   0.020
 SAD  plan-3  N9A   0.020
 SAD  plan-3  C8A   0.020
 SAD  plan-3  N7A   0.020
 SAD  plan-3  C5A   0.020
 SAD  plan-3  C6A   0.020
 SAD  plan-3  N6A   0.020
 SAD  plan-3  N1A   0.020
 SAD  plan-3  C2A   0.020
 SAD  plan-3  N3A   0.020
 SAD  plan-3  C4A   0.020
 SAD  plan-3  H8A   0.020
 SAD  plan-3  H2A   0.020
 SAD  plan-4  C4N   0.020
 SAD  plan-4  C6N   0.020
 SAD  plan-4  O6N   0.020
 SAD  plan-4  N6N   0.020
 SAD  plan-4  H61N  0.020
 SAD  plan-4  H62N  0.020

