# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Mon Aug  1 02:07:36 2022
#   Inital geometry file: a 172 line input string
#   Ligand name: O-[(2R,3S,4R,5R)-2-({[(S)-{[(2R,3S,4R,5R)-5-(2-amino-6-oxo-1,6-dihydro-9H-purin-9-yl)-4-hydroxy-2-(hydroxymethyl)oxolan-3-yl]oxy}(sulfanyl)phosphoryl]oxy}methyl)-5-(6-amino-9H-purin-9-yl)-4-hydroxyoxolan-3-yl] dihydrogen (R)-phosphorothioate (non-preferred name)
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: NC1=Nc2n(cnc2C(=O)N1)[C@@H]3O[C@H](CO)[C@@H](O[P@](S)(=O)OC[C@H]4O[C@H]([C@H](O)[C@@H]4O[P](O)(S)=O)n5cnc6c(N)ncnc56)[C@H]3O
#
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
 ECI  ECI  "[(2~{R},3~{S},4~{R},5~{R})-5-(6-aminopurin-9-yl)-2-[[[(2~{R},3~{S},4~{R},5~{R})-5-(2-azanyl-6-oxidanylidene-1~{H}-purin-9-yl)-2-(hydroxymethyl)-4-oxidanyl-oxolan-3-yl]oxy-sulfanyl-phosphoryl]oxymethyl]-4-oxidanyl-oxolan-3-yl]oxy-sulfanyl-phosphinic acid"  ligand  71  46  .  2022-08-10  2022-09-22
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as OK
;

data_comp_ECI
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
 ECI  C10   C  CR15   0   0.010   9.8364  27.7314  76.8420
 ECI  C15   C  CR15   0   0.024  10.6075  22.8149  77.8337
 ECI  C17   C  CR15   0   0.171   9.8683  20.7363  78.5800
 ECI  C21   C  CR56   0   0.506   9.5670  21.2334  81.0676
 ECI  C22   C  CR56   0  -0.004   9.3929  20.3818  82.1485
 ECI  C26   C  CR16   0   0.049   9.4733  23.0163  82.3574
 ECI  C28   C  CR15   0  -0.052   8.6727  21.4352  77.9039
 ECI  C02   C  CR6    0   0.499   3.6887  31.0076  76.6648
 ECI  C03   C  CR56   0  -0.098   4.7754  30.0859  76.6637
 ECI  C05   C  CR15   0   0.075   6.0407  28.3908  76.7330
 ECI  C07   C  CR15   0   0.203   8.2731  29.4469  76.2471
 ECI  C08   C  CR15   0  -0.064   9.1302  28.9618  77.4420
 ECI  C14   C  CH2    0  -0.207  11.4028  23.9002  78.5360
 ECI  C19   C  CR15   0   0.114   9.5684  19.1327  80.4636
 ECI  C23   C  CR6    0   0.460   9.2544  20.9872  83.4121
 ECI  C30   C  CR15   0  -0.003   9.0872  22.9037  77.9943
 ECI  C38   C  CR15   0  -0.034   9.8402  28.0494  75.3512
 ECI  C39   C  CH2    0  -0.175  10.0879  26.9033  74.3867
 ECI  C42   C  CR56   0   0.506   6.0484  30.5636  76.4198
 ECI  C44   C  CR6    0   0.693   5.4402  32.6767  76.1775
 ECI  N04   N  N      0  -0.444   4.7942  28.7267  76.8537
 ECI  N06   N  NR5    0  -0.549   6.8568  29.4677  76.4734
 ECI  N18   N  NR5    0  -0.537   9.6748  20.4098  79.9799
 ECI  N20   N  N      0  -0.449   9.3953  19.0710  81.7482
 ECI  N24   N  NH2    0  -0.816   9.0803  20.2837  84.5310
 ECI  N25   N  N      0  -0.470   9.2996  22.3222  83.4774
 ECI  N27   N  N      0  -0.465   9.6161  22.5631  81.1248
 ECI  N43   N  N      0  -0.513   6.4343  31.8231  76.1802
 ECI  N45   N  NH2    0  -0.832   5.6703  33.9700  75.9115
 ECI  N46   N  NR16   0  -0.727   4.1456  32.3077  76.4051
 ECI  O09   O  OH1    0  -0.651  10.0118  29.9985  77.7625
 ECI  O11   O  O2     0  -0.568  11.1605  27.5565  77.3192
 ECI  O16   O  O      0  -0.493  10.9739  21.5805  78.4319
 ECI  O29   O  OH1    0  -0.656   8.6107  21.0809  76.5507
 ECI  O31   O  O2     0  -0.591   8.5535  23.7393  77.0114
 ECI  O34   O  O      0  -0.738   7.0341  25.3798  75.9712
 ECI  O35   O  OP    -1  -0.738   6.0087  23.2463  77.1190
 ECI  O40   O  OH1    0  -0.684   9.5283  25.6697  74.7226
 ECI  O41   O  O      0  -0.489   8.5387  28.5859  75.1698
 ECI  P12   P  P      0   1.247  11.6030  26.5336  78.4589
 ECI  P32   P  P      0   1.210   7.0308  24.3278  77.0470
 ECI  S33   S  S2     0  -0.486   6.8670  25.2416  78.9723
 ECI  S36   S  S2     0  -0.370  10.2911  26.7554  80.0738
 ECI  H101  H  HCR5   0   0.266   9.2241  26.8430  77.0177
 ECI  H151  H  HCR5   0   0.248  10.8675  22.8068  76.7670
 ECI  H171  H  HCR5   0   0.276  10.0589  19.7769  78.0895
 ECI  H261  H  HCR6   0   0.249   9.5036  24.0946  82.4737
 ECI  H281  H  HCR5   0   0.263   7.7365  21.2245  78.4308
 ECI  H051  H  HCR5   0   0.304   6.4290  27.3833  76.7856
 ECI  H071  H  HCR5   0   0.268   8.5651  30.4769  76.0147
 ECI  H081  H  HCR5   0   0.265   8.5055  28.6842  78.2972
 ECI  H142  H  HCH2   0   0.264  12.4723  23.6878  78.4706
 ECI  H141  H  HCH2   0   0.255  11.1135  23.9503  79.5885
 ECI  H191  H  HCR5   0   0.300   9.6300  18.2825  79.7992
 ECI  H301  H  HCR5   0   0.263   8.8517  23.2740  78.9972
 ECI  H381  H  HCR5   0   0.246  10.5970  28.8213  75.1465
 ECI  H392  H  HCH2   0   0.220  11.1700  26.7598  74.3364
 ECI  H391  H  HCH2   0   0.210   9.7796  27.2484  73.3886
 ECI  H242  H  HNH2   0   0.403   8.9804  20.7521  85.4152
 ECI  H241  H  HNH2   0   0.411   9.0393  19.2799  84.5135
 ECI  H451  H  HNH2   0   0.412   6.6272  34.2784  75.8790
 ECI  H452  H  HNH2   0   0.415   4.9750  34.6742  76.0920
 ECI  H461  H  HNR6   0   0.424   3.4295  33.0233  76.3788
 ECI  H091  H  HOH1   0   0.459  10.4598  29.7908  78.5887
 ECI  H291  H  HOH1   0   0.460   8.2517  20.1903  76.4811
 ECI  H401  H  HOH1   0   0.452   8.6071  25.7415  75.0342
 ECI  H2    H  HSH1   0   0.223   7.7168  26.2641  78.8151
 ECI  H3    H  HSH1   0   0.274  10.9821  27.7437  80.6589
 ECI  O01   O  O      0  -0.464   2.5035  30.7938  76.8505
 ECI  O13   O  O2     0  -0.581  11.1194  25.1366  77.8672
 ECI  O37   O  O      0  -0.650  13.0291  26.6901  78.7922

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
 ECI  C39  O40   single    1.396  0.020  1.396
 ECI  C39  C38   single    1.518  0.020  1.518
 ECI  O41  C38   single    1.419  0.020  1.419
 ECI  O41  C07   single    1.404  0.020  1.404
 ECI  N45  C44   single    1.340  0.020  1.340
 ECI  C38  C10   single    1.524  0.020  1.524
 ECI  C44  N43   double    1.310  0.020  1.310
 ECI  C44  N46   single    1.365  0.020  1.365
 ECI  N43  C42   single    1.339  0.020  1.339
 ECI  N46  C02   single    1.402  0.020  1.402
 ECI  C42  N06   aromatic  1.363  0.020  1.363
 ECI  C42  C03   aromatic  1.381  0.020  1.381
 ECI  C07  N06   single    1.434  0.020  1.434
 ECI  C07  C08   single    1.548  0.020  1.548
 ECI  C02  C03   single    1.425  0.020  1.425
 ECI  C02  O01   double    1.219  0.020  1.219
 ECI  N06  C05   aromatic  1.376  0.020  1.376
 ECI  C03  N04   aromatic  1.373  0.020  1.373
 ECI  O34  P32   deloc     1.505  0.020  1.505
 ECI  C10  O11   single    1.418  0.020  1.418
 ECI  C10  C08   single    1.540  0.020  1.540
 ECI  N04  C05   aromatic  1.297  0.020  1.297
 ECI  O35  P32   deloc     1.490  0.020  1.490
 ECI  O11  P12   single    1.594  0.020  1.594
 ECI  C08  O09   single    1.398  0.020  1.398
 ECI  O29  C28   single    1.400  0.020  1.400
 ECI  P32  O31   single    1.633  0.020  1.633
 ECI  P32  S33   single    2.137  0.020  2.137
 ECI  O31  C30   single    1.396  0.020  1.396
 ECI  O13  P12   single    1.592  0.020  1.592
 ECI  O13  C14   single    1.434  0.020  1.434
 ECI  O37  P12   double    1.473  0.020  1.473
 ECI  P12  S36   single    2.092  0.020  2.092
 ECI  C30  C28   single    1.529  0.020  1.529
 ECI  C30  C15   single    1.531  0.020  1.531
 ECI  C28  C17   single    1.541  0.020  1.541
 ECI  C15  C14   single    1.518  0.020  1.518
 ECI  C15  O16   single    1.420  0.020  1.420
 ECI  C17  O16   single    1.399  0.020  1.399
 ECI  C17  N18   single    1.450  0.020  1.450
 ECI  C19  N18   aromatic  1.370  0.020  1.370
 ECI  C19  N20   aromatic  1.298  0.020  1.298
 ECI  N18  C21   aromatic  1.369  0.020  1.369
 ECI  N20  C22   aromatic  1.371  0.020  1.371
 ECI  C21  C22   aromatic  1.387  0.020  1.387
 ECI  C21  N27   aromatic  1.332  0.020  1.332
 ECI  C22  C23   aromatic  1.408  0.020  1.408
 ECI  N27  C26   aromatic  1.321  0.020  1.321
 ECI  C26  N25   aromatic  1.329  0.020  1.329
 ECI  C23  N25   aromatic  1.337  0.020  1.337
 ECI  C23  N24   single    1.333  0.020  1.333
 ECI  C10  H101  single    0.970  0.020  1.090
 ECI  C15  H151  single    0.970  0.020  1.090
 ECI  C17  H171  single    0.970  0.020  1.090
 ECI  C26  H261  single    0.930  0.020  1.080
 ECI  C28  H281  single    0.970  0.020  1.090
 ECI  C05  H051  single    0.930  0.020  1.080
 ECI  C07  H071  single    0.970  0.020  1.090
 ECI  C08  H081  single    0.970  0.020  1.090
 ECI  C14  H142  single    0.970  0.020  1.090
 ECI  C14  H141  single    0.970  0.020  1.090
 ECI  C19  H191  single    0.930  0.020  1.080
 ECI  C30  H301  single    0.970  0.020  1.090
 ECI  C38  H381  single    0.970  0.020  1.090
 ECI  C39  H392  single    0.970  0.020  1.090
 ECI  C39  H391  single    0.970  0.020  1.090
 ECI  N24  H242  single    0.860  0.020  1.020
 ECI  N24  H241  single    0.860  0.020  1.020
 ECI  N45  H451  single    0.890  0.020  1.040
 ECI  N45  H452  single    0.890  0.020  1.040
 ECI  N46  H461  single    0.860  0.020  1.020
 ECI  O09  H091  single    0.850  0.020  0.980
 ECI  O29  H291  single    0.850  0.020  0.980
 ECI  O40  H401  single    0.850  0.020  0.980
 ECI  S33  H2    single    1.200  0.020  1.300
 ECI  S36  H3    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
 ECI  H101  C10  O11   111.63  3.000
 ECI  H101  C10  C38   109.16  3.000
 ECI  O11   C10  C38   110.64  3.000
 ECI  H101  C10  C08   109.25  3.000
 ECI  O11   C10  C08   113.30  3.000
 ECI  C38   C10  C08   102.44  3.000
 ECI  H151  C15  O16   109.99  3.000
 ECI  H151  C15  C30   109.72  3.000
 ECI  O16   C15  C30   105.21  3.000
 ECI  H151  C15  C14   109.32  3.000
 ECI  O16   C15  C14   106.94  3.000
 ECI  C30   C15  C14   115.48  3.000
 ECI  H171  C17  O16   110.12  3.000
 ECI  H171  C17  N18   104.98  3.000
 ECI  O16   C17  N18   110.09  3.000
 ECI  H171  C17  C28   109.63  3.000
 ECI  N18   C17  C28   114.96  3.000
 ECI  O16   C17  C28   107.04  3.000
 ECI  N27   C21  N18   129.21  3.000
 ECI  N27   C21  C22   125.74  3.000
 ECI  N18   C21  C22   105.05  3.000
 ECI  N20   C22  C23   132.34  3.000
 ECI  C23   C22  C21   116.60  3.000
 ECI  N20   C22  C21   111.06  3.000
 ECI  H261  C26  N27   115.97  3.000
 ECI  H261  C26  N25   115.62  3.000
 ECI  N27   C26  N25   128.41  3.000
 ECI  H281  C28  O29   112.24  3.000
 ECI  H281  C28  C30   112.85  3.000
 ECI  O29   C28  C30   108.20  3.000
 ECI  H281  C28  C17   111.41  3.000
 ECI  C30   C28  C17   101.50  3.000
 ECI  O29   C28  C17   110.10  3.000
 ECI  O01   C02  N46   120.52  3.000
 ECI  O01   C02  C03   128.93  3.000
 ECI  N46   C02  C03   110.55  3.000
 ECI  N04   C03  C42   110.74  3.000
 ECI  N04   C03  C02   130.61  3.000
 ECI  C42   C03  C02   118.64  3.000
 ECI  H051  C05  N06   121.71  3.000
 ECI  H051  C05  N04   125.61  3.000
 ECI  N06   C05  N04   112.64  3.000
 ECI  H071  C07  O41   111.30  3.000
 ECI  H071  C07  N06   106.44  3.000
 ECI  O41   C07  N06   108.46  3.000
 ECI  H071  C07  C08   108.10  3.000
 ECI  N06   C07  C08   115.42  3.000
 ECI  O41   C07  C08   107.17  3.000
 ECI  H081  C08  O09   111.64  3.000
 ECI  H081  C08  C07   111.49  3.000
 ECI  O09   C08  C07   107.08  3.000
 ECI  H081  C08  C10   111.30  3.000
 ECI  O09   C08  C10   113.10  3.000
 ECI  C07   C08  C10   101.74  3.000
 ECI  H141  C14  H142  109.02  3.000
 ECI  H141  C14  O13   110.94  3.000
 ECI  H142  C14  O13   109.46  3.000
 ECI  H141  C14  C15   109.86  3.000
 ECI  H142  C14  C15   110.26  3.000
 ECI  O13   C14  C15   107.29  3.000
 ECI  H191  C19  N20   125.36  3.000
 ECI  H191  C19  N18   120.79  3.000
 ECI  N20   C19  N18   113.85  3.000
 ECI  N25   C23  N24   119.35  3.000
 ECI  N24   C23  C22   122.63  3.000
 ECI  N25   C23  C22   118.02  3.000
 ECI  H301  C30  O31   111.12  3.000
 ECI  H301  C30  C28   108.71  3.000
 ECI  O31   C30  C28   115.45  3.000
 ECI  H301  C30  C15   109.23  3.000
 ECI  C28   C30  C15   101.96  3.000
 ECI  O31   C30  C15   109.90  3.000
 ECI  H381  C38  O41   109.98  3.000
 ECI  H381  C38  C39   107.41  3.000
 ECI  O41   C38  C39   110.71  3.000
 ECI  H381  C38  C10   109.27  3.000
 ECI  O41   C38  C10   101.63  3.000
 ECI  C39   C38  C10   117.66  3.000
 ECI  H391  C39  H392  106.08  3.000
 ECI  H391  C39  O40   112.54  3.000
 ECI  H392  C39  O40   106.98  3.000
 ECI  H391  C39  C38   107.09  3.000
 ECI  H392  C39  C38   106.85  3.000
 ECI  O40   C39  C38   116.67  3.000
 ECI  N43   C42  N06   126.34  3.000
 ECI  N06   C42  C03   105.16  3.000
 ECI  N43   C42  C03   128.50  3.000
 ECI  N46   C44  N45   117.17  3.000
 ECI  N46   C44  N43   122.89  3.000
 ECI  N45   C44  N43   119.92  3.000
 ECI  C05   N04  C03   104.89  3.000
 ECI  C42   N06  C07   126.23  3.000
 ECI  C07   N06  C05   127.16  3.000
 ECI  C42   N06  C05   106.56  3.000
 ECI  C19   N18  C21   105.92  3.000
 ECI  C21   N18  C17   129.94  3.000
 ECI  C19   N18  C17   124.13  3.000
 ECI  C19   N20  C22   104.12  3.000
 ECI  H241  N24  H242  118.46  3.000
 ECI  H241  N24  C23   121.19  3.000
 ECI  H242  N24  C23   120.34  3.000
 ECI  C23   N25  C26   118.98  3.000
 ECI  C26   N27  C21   112.25  3.000
 ECI  C44   N43  C42   113.23  3.000
 ECI  H452  N45  H451  116.66  3.000
 ECI  H452  N45  C44   121.42  3.000
 ECI  H451  N45  C44   117.75  3.000
 ECI  H461  N46  C44   118.37  3.000
 ECI  H461  N46  C02   115.44  3.000
 ECI  C44   N46  C02   126.19  3.000
 ECI  H091  O09  C08   109.28  3.000
 ECI  P12   O11  C10   125.37  3.000
 ECI  C17   O16  C15   111.43  3.000
 ECI  H291  O29  C28   108.69  3.000
 ECI  P32   O31  C30   123.84  3.000
 ECI  H401  O40  C39   112.99  3.000
 ECI  C38   O41  C07   107.88  3.000
 ECI  S36   P12  O37   114.91  3.000
 ECI  S36   P12  O13   100.92  3.000
 ECI  O37   P12  O13   118.12  3.000
 ECI  S36   P12  O11   108.04  3.000
 ECI  O37   P12  O11   111.25  3.000
 ECI  O13   P12  O11   102.30  3.000
 ECI  S33   P32  O35   102.37  3.000
 ECI  S33   P32  O34   110.20  3.000
 ECI  O35   P32  O34   122.93  3.000
 ECI  S33   P32  O31   104.19  3.000
 ECI  O35   P32  O31   112.29  3.000
 ECI  O34   P32  O31   103.56  3.000
 ECI  H2    S33  P32    99.91  3.000
 ECI  H3    S36  P12    95.27  3.000
 ECI  P12   O13  C14   121.54  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
 ECI  CONST_01  N20   C19  N18  C21     0.00   0.0  0
 ECI  CONST_02  C19   N20  C22  C21     0.00   0.0  0
 ECI  CONST_03  N25   C23  C22  C21     0.00   0.0  0
 ECI  CONST_04  N25   C26  N27  C21     0.00   0.0  0
 ECI  CONST_05  N18   C19  N20  C22     0.00   0.0  0
 ECI  CONST_06  C19   N18  C21  C22     0.00   0.0  0
 ECI  CONST_07  C26   N27  C21  C22     0.00   0.0  0
 ECI  CONST_08  C26   N25  C23  C22     0.00   0.0  0
 ECI  CONST_09  N18   C21  N27  C26   180.00   0.0  0
 ECI  CONST_10  C05   N06  C42  C03     0.00   0.0  0
 ECI  CONST_11  N06   C05  N04  C03     0.00   0.0  0
 ECI  CONST_12  C42   C03  N04  C05     0.00   0.0  0
 ECI  CONST_13  N27   C21  N18  C19   180.00   0.0  0
 ECI  CONST_14  C23   C22  N20  C19   180.00   0.0  0
 ECI  CONST_15  N18   C21  C22  C23   180.00   0.0  0
 ECI  CONST_16  N27   C21  C22  C23     0.00   0.0  0
 ECI  CONST_17  N27   C26  N25  C23     0.00   0.0  0
 ECI  CONST_18  N04   C05  N06  C42     0.00   0.0  0
 ECI  CONST_19  N06   C42  C03  N04     0.00   0.0  0
 ECI  CONST_20  N20   C22  C21  N18     0.00   0.0  0
 ECI  CONST_21  N27   C21  C22  N20   180.00   0.0  0
 ECI  CONST_22  N25   C23  C22  N20   180.00   0.0  0
 ECI  CONST_23  N20   C19  N18  C17   180.00   0.0  0
 ECI  CONST_24  C22   C21  N18  C17   180.00   0.0  0
 ECI  CONST_25  N27   C21  N18  C17     0.00   0.0  0
 ECI  CONST_26  C07   N06  C42  C03   180.00   0.0  0
 ECI  CONST_27  N43   C42  N06  C07     0.00   0.0  0
 ECI  CONST_28  N04   C05  N06  C07   180.00   0.0  0
 ECI  CONST_29  N43   C44  N46  C02     0.00   0.0  0
 ECI  CONST_30  C44   N46  C02  C03     0.00   0.0  0
 ECI  CONST_31  N46   C44  N43  C42     0.00   0.0  0
 ECI  CONST_32  N24   C23  C22  C21   180.00   0.0  0
 ECI  CONST_33  N24   C23  N25  C26   180.00   0.0  0
 ECI  CONST_34  N24   C23  C22  N20     0.00   0.0  0
 ECI  CONST_35  N45   C44  N46  C02   180.00   0.0  0
 ECI  CONST_36  N45   C44  N43  C42   180.00   0.0  0
 ECI  CONST_37  O01   C02  N46  C44   180.00   0.0  0
 ECI  CONST_38  H191  C19  N18  C17     0.00   0.0  0
 ECI  CONST_39  H191  C19  N18  C21   180.00   0.0  0
 ECI  CONST_40  H261  C26  N27  C21   180.00   0.0  0
 ECI  CONST_41  H191  C19  N20  C22   180.00   0.0  0
 ECI  CONST_42  H051  C05  N04  C03   180.00   0.0  0
 ECI  CONST_43  H051  C05  N06  C07     0.00   0.0  0
 ECI  CONST_44  H261  C26  N25  C23   180.00   0.0  0
 ECI  CONST_45  H051  C05  N06  C42   180.00   0.0  0
 ECI  CONST_46  H461  N46  C02  C03   180.00   0.0  0
 ECI  CONST_47  H461  N46  C44  N43   180.00   0.0  0
 ECI  CONST_48  H242  N24  C23  C22   180.00   0.0  0
 ECI  CONST_49  H241  N24  C23  C22     0.00   0.0  0
 ECI  CONST_50  H242  N24  C23  N25     0.00   0.0  0
 ECI  CONST_51  H241  N24  C23  N25   180.00   0.0  0
 ECI  CONST_52  H451  N45  C44  N43     0.00   0.0  0
 ECI  CONST_53  H452  N45  C44  N43   180.00   0.0  0
 ECI  CONST_54  H461  N46  C44  N45     0.00   0.0  0
 ECI  CONST_55  H451  N45  C44  N46   180.00   0.0  0
 ECI  CONST_56  H452  N45  C44  N46     0.00   0.0  0
 ECI  CONST_57  H461  N46  C02  O01     0.00   0.0  0
 ECI  Var_01    O13   P12  O11  C10    57.88  30.0  3
 ECI  Var_02    O37   P12  O11  C10  -175.08  30.0  3
 ECI  Var_03    S36   P12  O11  C10   -48.07  30.0  3
 ECI  Var_04    P12   O13  C14  C15   170.65  30.0  1
 ECI  Var_05    O34   P32  O31  C30   168.22  30.0  3
 ECI  Var_06    O35   P32  O31  C30   -57.10  30.0  3
 ECI  Var_07    S33   P32  O31  C30    52.92  30.0  3
 ECI  Var_08    O11   P12  O13  C14   175.53  30.0  3
 ECI  Var_09    O37   P12  O13  C14    53.05  30.0  3
 ECI  Var_10    S36   P12  O13  C14   -73.07  30.0  3
 ECI  Var_11    H142  C14  O13  P12   -69.70  30.0  3
 ECI  Var_12    H141  C14  O13  P12    50.65  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
 ECI  chir_01  C10  C38  O11  C08  negativ
 ECI  chir_02  C15  O16  C30  C14  negativ
 ECI  chir_03  C17  O16  N18  C28  negativ
 ECI  chir_04  C28  O29  C17  C30  negativ
 ECI  chir_05  C07  O41  N06  C08  negativ
 ECI  chir_06  C08  O09  C07  C10  negativ
 ECI  chir_07  C30  O31  C28  C15  negativ
 ECI  chir_08  C38  C39  O41  C10  negativ
 ECI  chir_09  P12  O13  O37  S36  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
 ECI  plan-1  C17   0.020
 ECI  plan-1  C21   0.020
 ECI  plan-1  C22   0.020
 ECI  plan-1  C26   0.020
 ECI  plan-1  C19   0.020
 ECI  plan-1  C23   0.020
 ECI  plan-1  N18   0.020
 ECI  plan-1  N20   0.020
 ECI  plan-1  N24   0.020
 ECI  plan-1  N25   0.020
 ECI  plan-1  N27   0.020
 ECI  plan-1  H261  0.020
 ECI  plan-1  H191  0.020
 ECI  plan-2  C23   0.020
 ECI  plan-2  N24   0.020
 ECI  plan-2  H242  0.020
 ECI  plan-2  H241  0.020
 ECI  plan-3  C02   0.020
 ECI  plan-3  C03   0.020
 ECI  plan-3  C05   0.020
 ECI  plan-3  C07   0.020
 ECI  plan-3  C42   0.020
 ECI  plan-3  C44   0.020
 ECI  plan-3  N04   0.020
 ECI  plan-3  N06   0.020
 ECI  plan-3  N43   0.020
 ECI  plan-3  N45   0.020
 ECI  plan-3  N46   0.020
 ECI  plan-3  H051  0.020
 ECI  plan-3  H451  0.020
 ECI  plan-3  H452  0.020
 ECI  plan-3  H461  0.020
 ECI  plan-3  O01   0.020

