# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Sat Dec 10 10:18:59 2022
#   Inital geometry file: a 224 line input string
#   Ligand name: (3R,5R,9R)-1-[(2R,3S,4R,5R)-5-(6-amino-9H-purin-9-yl)-4-hydroxy-3-(phosphonooxy)tetrahydrofuran-2-yl]-3,5,9-trihydroxy-8,8-dimethyl-10,14,19-trioxo-2,4,6-trioxa-11,15,18-triaza-3,5-diphosphadocosan-22-oic acid 3,5-dioxide (non-preferred name)
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CC(C)(CO[P@](O)(=O)O[P@@](O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1O[P](O)(O)=O)n2cnc3c(N)ncnc23)[C@@H](O)C(=O)NCCC(=O)NCCNC(=O)CCC(O)=O
#
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
 SCO  SCO  "SUCCINAMIDE-COA"  ligand  96  55  .  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_SCO
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
 SCO  N1    N  N     0  -0.415  57.5157  87.0059  19.1615
 SCO  C2    C  CR16  0   0.050  57.2701  87.0790  20.4660
 SCO  N3    N  N     0  -0.406  58.0567  87.5364  21.4256
 SCO  C4    C  CR56  0   0.421  59.2315  87.9352  20.9485
 SCO  C5    C  CR56  0   0.010  59.6387  87.9014  19.6249
 SCO  C6    C  CR6   0   0.445  58.6970  87.4262  18.6927
 SCO  N6    N  NH2   0  -0.798  58.9378  87.3669  17.3789
 SCO  N7    N  N     0  -0.406  60.9152  88.3896  19.4998
 SCO  C8    C  CR15  0   0.121  61.2635  88.7115  20.7064
 SCO  N9    N  NR5   0  -0.593  60.2936  88.4529  21.6410
 SCO  C1'   C  CH1   0   0.237  60.2800  88.8230  23.0277
 SCO  C2'   C  CH1   0  -0.029  61.5645  88.4988  23.7898
 SCO  O2    O  OH1   0  -0.721  61.5501  87.1690  24.1900
 SCO  C3'   C  CH1   0  -0.088  61.5062  89.5413  24.9110
 SCO  O3    O  O2    0  -0.565  60.6108  89.0633  25.9113
 SCO  P3    P  P     0   1.267  61.0282  88.7219  27.4114
 SCO  O7    O  OH1   0  -0.629  61.4877  90.1555  27.9325
 SCO  O8    O  OH1   0  -0.578  62.4245  87.9421  27.3564
 SCO  O9    O  O     0  -0.819  59.9322  88.0387  28.1183
 SCO  C4'   C  CH1   0  -0.112  60.8546  90.7419  24.2206
 SCO  O4    O  O2    0  -0.505  60.1097  90.2133  23.1304
 SCO  C5'   C  CH2   0  -0.179  61.8034  91.8121  23.7308
 SCO  O5    O  O2    0  -0.616  62.7657  91.2355  22.8401
 SCO  P1    P  P     0   1.502  63.5181  92.1288  21.7675
 SCO  O1'   O  OH1   0  -0.641  64.5412  91.0429  21.2357
 SCO  O2'   O  O     0  -0.789  64.0315  93.4388  22.1940
 SCO  O3'   O  O2    0  -0.629  62.3794  92.2397  20.6065
 SCO  P2    P  P     0   1.436  62.4600  93.2661  19.3498
 SCO  O4'   O  O     0  -0.782  63.8218  93.4338  18.8152
 SCO  O5'   O  OH1   0  -0.658  61.7232  94.5243  19.9722
 SCO  O6'   O  O2    0  -0.614  61.3676  92.6779  18.3684
 SCO  C11   C  CH2   0  -0.187  61.6693  91.6346  17.4253
 SCO  C12   C  CT    0  -0.145  60.4777  91.4746  16.4732
 SCO  C13   C  CH3   0  -0.656  59.2216  91.1025  17.2630
 SCO  C14   C  CH3   0  -0.654  60.2400  92.7871  15.7212
 SCO  C15   C  CH1   0   0.060  60.9009  90.3872  15.4566
 SCO  O10   O  OH1   0  -0.634  61.1768  89.1902  16.1408
 SCO  C9    C  C     0   0.454  59.8411  90.1246  14.3768
 SCO  O11   O  O     0  -0.440  58.8774  89.4038  14.5853
 SCO  N8    N  NH1   0  -0.599  60.0610  90.7304  13.2003
 SCO  C27   C  CH2   0  -0.311  59.2000  90.5561  12.0512
 SCO  C26   C  CH2   0  -0.592  59.5037  89.2638  11.2993
 SCO  C25   C  C     0   0.500  58.6127  89.0759  10.0896
 SCO  O12   O  O     0  -0.485  57.4809  89.5364  10.0353
 SCO  N34   N  NH1   0  -0.606  59.1542  88.3560   9.0909
 SCO  C33   C  CH2   0  -0.312  58.4392  88.0037   7.8868
 SCO  C32   C  CH2   0  -0.296  57.5160  86.7999   8.0607
 SCO  N31   N  NH1   0  -0.647  58.1887  85.6172   8.5499
 SCO  C42   C  CH2   0  -0.630  58.7836  84.8198   6.3236
 SCO  C41   C  C     0   0.589  58.8290  84.6730   7.8307
 SCO  O41   O  O     0  -0.578  59.4085  83.7429   8.3739
 SCO  C43   C  CH2   0  -0.560  59.5330  83.7076   5.6151
 SCO  C44   C  C     0   0.543  59.5262  83.8738   4.1200
 SCO  O44   O  OH1   0  -0.504  60.1577  82.8720   3.5144
 SCO  O45   O  O     0  -0.496  59.0284  84.7943   3.5219
 SCO  HC2   H  HCR6  0   0.220  56.2947  86.7209  20.7782
 SCO  HN61  H  HNH2  0   0.382  59.7075  87.8840  16.9748
 SCO  HN62  H  HNH2  0   0.388  58.1686  87.1553  16.7651
 SCO  HC8   H  HCR5  0   0.302  62.2222  89.1263  20.9732
 SCO  HC1   H  HCH1  0   0.278  59.4372  88.2866  23.4772
 SCO  HC2'  H  HCH1  0   0.315  62.4376  88.7299  23.1699
 SCO  H02   H  HOH1  0   0.451  62.4422  86.9048  24.4364
 SCO  HC3   H  HCH1  0   0.313  62.4900  89.7769  25.3238
 SCO  H07   H  HOH1  0   0.530  61.7694  90.1897  28.8571
 SCO  HO8   H  HOH1  0   0.516  62.3418  86.9845  27.2484
 SCO  HC4   H  HCH1  0   0.315  60.1792  91.2413  24.9233
 SCO  HC51  H  HCH2  0   0.331  61.2249  92.5949  23.2334
 SCO  HC52  H  HCH2  0   0.300  62.3173  92.2591  24.5835
 SCO  H01   H  HOH1  0   0.540  65.3160  91.4000  20.7783
 SCO  HO5   H  HOH1  0   0.523  61.8773  95.3565  19.5025
 SCO  H111  H  HCH2  0   0.242  62.5668  91.9028  16.8612
 SCO  H112  H  HCH2  0   0.314  61.8578  90.7092  17.9713
 SCO  H131  H  HCH3  0   0.242  58.3663  90.9568  16.6063
 SCO  H132  H  HCH3  0   0.179  59.3577  90.1958  17.8513
 SCO  H133  H  HCH3  0   0.228  58.9648  91.9048  17.9540
 SCO  H141  H  HCH3  0   0.277  59.3762  92.7173  15.0605
 SCO  H142  H  HCH3  0   0.238  60.0405  93.6000  16.4180
 SCO  H143  H  HCH3  0   0.173  61.1052  93.0711  15.1180
 SCO  H15   H  HCH1  0   0.214  61.8145  90.7530  14.9660
 SCO  H10   H  HOH1  0   0.449  61.6887  88.6099  15.5670
 SCO  HN8   H  HNH1  0   0.421  60.9153  91.2470  13.0672
 SCO  H271  H  HCH2  0   0.265  58.1611  90.5747  12.3754
 SCO  H272  H  HCH2  0   0.293  59.3490  91.4161  11.3990
 SCO  H261  H  HCH2  0   0.240  60.5561  89.2413  11.0075
 SCO  H262  H  HCH2  0   0.292  59.3474  88.4083  11.9633
 SCO  H34   H  HNH1  0   0.399  60.0802  87.9803   9.2135
 SCO  H331  H  HCH2  0   0.250  57.8493  88.8552   7.5454
 SCO  H332  H  HCH2  0   0.294  59.1810  87.8035   7.1136
 SCO  H321  H  HCH2  0   0.295  56.7285  87.0460   8.7723
 SCO  H322  H  HCH2  0   0.247  57.0190  86.5914   7.1127
 SCO  H31   H  HNH1  0   0.399  58.2506  85.5121   9.5516
 SCO  H421  H  HCH2  0   0.287  57.7405  84.8384   5.9968
 SCO  H422  H  HCH2  0   0.302  59.1989  85.7908   6.0430
 SCO  H431  H  HCH2  0   0.292  60.5738  83.6630   5.9464
 SCO  H432  H  HCH2  0   0.242  59.1066  82.7307   5.8549
 SCO  H44   H  HOH1  0   0.492  60.1457  83.0068   2.5549

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
 SCO  N1   C2    aromatic  1.329  0.020  1.329
 SCO  N1   C6    aromatic  1.339  0.020  1.339
 SCO  C2   N3    aromatic  1.322  0.020  1.322
 SCO  C2   HC2   single    0.930  0.020  1.080
 SCO  N3   C4    aromatic  1.329  0.020  1.329
 SCO  C4   C5    aromatic  1.385  0.020  1.385
 SCO  C4   N9    aromatic  1.370  0.020  1.370
 SCO  C5   C6    aromatic  1.408  0.020  1.408
 SCO  C5   N7    aromatic  1.372  0.020  1.372
 SCO  C6   N6    single    1.337  0.020  1.337
 SCO  N6   HN61  single    0.890  0.020  1.040
 SCO  N6   HN62  single    0.890  0.020  1.040
 SCO  N7   C8    aromatic  1.296  0.020  1.296
 SCO  C8   N9    aromatic  1.372  0.020  1.372
 SCO  C8   HC8   single    0.930  0.020  1.080
 SCO  N9   C1'   single    1.435  0.020  1.435
 SCO  C1'  C2'   single    1.528  0.020  1.528
 SCO  C1'  O4    single    1.404  0.020  1.404
 SCO  C1'  HC1   single    0.970  0.020  1.090
 SCO  C2'  O2    single    1.389  0.020  1.389
 SCO  C2'  C3'   single    1.532  0.020  1.532
 SCO  C2'  HC2'  single    0.970  0.020  1.090
 SCO  O2   H02   single    0.850  0.020  0.980
 SCO  C3'  O3    single    1.425  0.020  1.425
 SCO  C3'  C4'   single    1.531  0.020  1.531
 SCO  C3'  HC3   single    0.970  0.020  1.090
 SCO  O3   P3    single    1.594  0.020  1.594
 SCO  P3   O7    single    1.593  0.020  1.593
 SCO  P3   O8    single    1.600  0.020  1.600
 SCO  P3   O9    double    1.472  0.020  1.472
 SCO  O7   H07   single    0.850  0.020  0.980
 SCO  O8   HO8   single    0.850  0.020  0.980
 SCO  C4'  O4    single    1.422  0.020  1.422
 SCO  C4'  C5'   single    1.512  0.020  1.512
 SCO  C4'  HC4   single    0.970  0.020  1.090
 SCO  C5'  O5    single    1.432  0.020  1.432
 SCO  C5'  HC51  single    0.970  0.020  1.090
 SCO  C5'  HC52  single    0.970  0.020  1.090
 SCO  O5   P1    single    1.586  0.020  1.586
 SCO  P1   O1'   single    1.584  0.020  1.584
 SCO  P1   O2'   double    1.470  0.020  1.470
 SCO  P1   O3'   single    1.630  0.020  1.630
 SCO  O1'  H01   single    0.850  0.020  0.980
 SCO  O3'  P2    single    1.625  0.020  1.625
 SCO  P2   O4'   double    1.473  0.020  1.473
 SCO  P2   O5'   single    1.585  0.020  1.585
 SCO  P2   O6'   single    1.582  0.020  1.582
 SCO  O5'  HO5   single    0.850  0.020  0.980
 SCO  O6'  C11   single    1.438  0.020  1.438
 SCO  C11  C12   single    1.534  0.020  1.534
 SCO  C11  H111  single    0.970  0.020  1.090
 SCO  C11  H112  single    0.970  0.020  1.090
 SCO  C12  C13   single    1.530  0.020  1.530
 SCO  C12  C14   single    1.531  0.020  1.531
 SCO  C12  C15   single    1.548  0.020  1.548
 SCO  C13  H131  single    0.970  0.020  1.090
 SCO  C13  H132  single    0.970  0.020  1.090
 SCO  C13  H133  single    0.970  0.020  1.090
 SCO  C14  H141  single    0.970  0.020  1.090
 SCO  C14  H142  single    0.970  0.020  1.090
 SCO  C14  H143  single    0.970  0.020  1.090
 SCO  C15  O10   single    1.406  0.020  1.406
 SCO  C15  C9    single    1.536  0.020  1.536
 SCO  C15  H15   single    0.970  0.020  1.090
 SCO  O10  H10   single    0.850  0.020  0.980
 SCO  C9   O11   double    1.221  0.020  1.221
 SCO  C9   N8    single    1.341  0.020  1.341
 SCO  N8   C27   single    1.446  0.020  1.446
 SCO  N8   HN8   single    0.860  0.020  1.020
 SCO  C27  C26   single    1.526  0.020  1.526
 SCO  C27  H271  single    0.970  0.020  1.090
 SCO  C27  H272  single    0.970  0.020  1.090
 SCO  C26  C25   single    1.514  0.020  1.514
 SCO  C26  H261  single    0.970  0.020  1.090
 SCO  C26  H262  single    0.970  0.020  1.090
 SCO  C25  O12   double    1.223  0.020  1.223
 SCO  C25  N34   single    1.345  0.020  1.345
 SCO  N34  C33   single    1.444  0.020  1.444
 SCO  N34  H34   single    0.860  0.020  1.020
 SCO  C33  C32   single    1.527  0.020  1.527
 SCO  C33  H331  single    0.970  0.020  1.090
 SCO  C33  H332  single    0.970  0.020  1.090
 SCO  C32  N31   single    1.446  0.020  1.446
 SCO  C32  H321  single    0.970  0.020  1.090
 SCO  C32  H322  single    0.970  0.020  1.090
 SCO  N31  C41   single    1.349  0.020  1.349
 SCO  N31  H31   single    0.860  0.020  1.020
 SCO  C42  C41   single    1.515  0.020  1.515
 SCO  C42  C43   single    1.517  0.020  1.517
 SCO  C42  H421  single    0.970  0.020  1.090
 SCO  C42  H422  single    0.970  0.020  1.090
 SCO  C41  O41   double    1.223  0.020  1.223
 SCO  C43  C44   single    1.504  0.020  1.504
 SCO  C43  H431  single    0.970  0.020  1.090
 SCO  C43  H432  single    0.970  0.020  1.090
 SCO  C44  O44   single    1.330  0.020  1.330
 SCO  C44  O45   double    1.205  0.020  1.205
 SCO  O44  H44   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
 SCO  C6    N1   C2    119.30  3.000
 SCO  HC2   C2   N3    116.11  3.000
 SCO  HC2   C2   N1    115.49  3.000
 SCO  N3    C2   N1    128.40  3.000
 SCO  C4    N3   C2    111.65  3.000
 SCO  N9    C4   C5    105.33  3.000
 SCO  N9    C4   N3    128.12  3.000
 SCO  C5    C4   N3    126.55  3.000
 SCO  N7    C5   C6    133.00  3.000
 SCO  N7    C5   C4    110.60  3.000
 SCO  C6    C5   C4    116.38  3.000
 SCO  N6    C6   C5    123.04  3.000
 SCO  N6    C6   N1    119.28  3.000
 SCO  C5    C6   N1    117.67  3.000
 SCO  HN62  N6   HN61  116.45  3.000
 SCO  HN62  N6   C6    118.09  3.000
 SCO  HN61  N6   C6    120.46  3.000
 SCO  C8    N7   C5    104.68  3.000
 SCO  HC8   C8   N9    122.20  3.000
 SCO  HC8   C8   N7    124.38  3.000
 SCO  N9    C8   N7    113.42  3.000
 SCO  C1'   N9   C8    128.06  3.000
 SCO  C1'   N9   C4    125.36  3.000
 SCO  C8    N9   C4    105.97  3.000
 SCO  HC1   C1'  O4    111.19  3.000
 SCO  HC1   C1'  C2'   109.76  3.000
 SCO  O4    C1'  C2'   105.99  3.000
 SCO  HC1   C1'  N9    106.11  3.000
 SCO  O4    C1'  N9    109.10  3.000
 SCO  C2'   C1'  N9    114.77  3.000
 SCO  HC2'  C2'  C3'   107.51  3.000
 SCO  HC2'  C2'  O2    111.93  3.000
 SCO  C3'   C2'  O2    116.12  3.000
 SCO  HC2'  C2'  C1'   110.06  3.000
 SCO  C3'   C2'  C1'   100.87  3.000
 SCO  O2    C2'  C1'   109.76  3.000
 SCO  H02   O2   C2'   109.09  3.000
 SCO  HC3   C3'  C4'   112.62  3.000
 SCO  HC3   C3'  O3    111.89  3.000
 SCO  C4'   C3'  O3    108.20  3.000
 SCO  HC3   C3'  C2'   112.88  3.000
 SCO  C4'   C3'  C2'   102.70  3.000
 SCO  O3    C3'  C2'   108.02  3.000
 SCO  P3    O3   C3'   124.61  3.000
 SCO  O9    P3   O8    116.10  3.000
 SCO  O9    P3   O7    118.38  3.000
 SCO  O8    P3   O7    101.42  3.000
 SCO  O9    P3   O3    110.87  3.000
 SCO  O8    P3   O3    107.49  3.000
 SCO  O7    P3   O3    100.99  3.000
 SCO  H07   O7   P3    115.37  3.000
 SCO  HO8   O8   P3    114.31  3.000
 SCO  HC4   C4'  C5'   105.79  3.000
 SCO  HC4   C4'  O4    109.77  3.000
 SCO  C5'   C4'  O4    110.09  3.000
 SCO  HC4   C4'  C3'   109.32  3.000
 SCO  C5'   C4'  C3'   115.74  3.000
 SCO  O4    C4'  C3'   106.09  3.000
 SCO  C4'   O4   C1'   111.13  3.000
 SCO  HC52  C5'  HC51  108.15  3.000
 SCO  HC52  C5'  O5    109.53  3.000
 SCO  HC51  C5'  O5    111.15  3.000
 SCO  HC52  C5'  C4'   109.41  3.000
 SCO  HC51  C5'  C4'   108.80  3.000
 SCO  O5    C5'  C4'   109.76  3.000
 SCO  P1    O5   C5'   120.84  3.000
 SCO  O3'   P1   O2'   112.95  3.000
 SCO  O3'   P1   O1'   105.00  3.000
 SCO  O2'   P1   O1'   118.86  3.000
 SCO  O3'   P1   O5    100.87  3.000
 SCO  O2'   P1   O5    118.12  3.000
 SCO  O1'   P1   O5     98.47  3.000
 SCO  H01   O1'  P1    115.01  3.000
 SCO  P2    O3'  P1    124.00  3.000
 SCO  O6'   P2   O5'   102.58  3.000
 SCO  O6'   P2   O4'   117.11  3.000
 SCO  O5'   P2   O4'   118.81  3.000
 SCO  O6'   P2   O3'   102.16  3.000
 SCO  O5'   P2   O3'   100.06  3.000
 SCO  O4'   P2   O3'   113.49  3.000
 SCO  HO5   O5'  P2    114.70  3.000
 SCO  C11   O6'  P2    122.12  3.000
 SCO  H112  C11  H111  108.93  3.000
 SCO  H112  C11  C12   110.89  3.000
 SCO  H111  C11  C12   110.06  3.000
 SCO  H112  C11  O6'   108.87  3.000
 SCO  H111  C11  O6'   109.42  3.000
 SCO  C12   C11  O6'   108.65  3.000
 SCO  C15   C12  C14   108.79  3.000
 SCO  C15   C12  C13   113.13  3.000
 SCO  C14   C12  C13   109.55  3.000
 SCO  C15   C12  C11   105.58  3.000
 SCO  C14   C12  C11   109.64  3.000
 SCO  C13   C12  C11   110.05  3.000
 SCO  H133  C13  H132  107.45  3.000
 SCO  H133  C13  H131  107.22  3.000
 SCO  H132  C13  H131  108.22  3.000
 SCO  H133  C13  C12   109.99  3.000
 SCO  H132  C13  C12   112.25  3.000
 SCO  H131  C13  C12   111.50  3.000
 SCO  H143  C14  H142  107.72  3.000
 SCO  H143  C14  H141  108.04  3.000
 SCO  H142  C14  H141  106.89  3.000
 SCO  H143  C14  C12   111.79  3.000
 SCO  H142  C14  C12   110.73  3.000
 SCO  H141  C14  C12   111.46  3.000
 SCO  H15   C15  C9    108.46  3.000
 SCO  H15   C15  O10   109.71  3.000
 SCO  C9    C15  O10   109.39  3.000
 SCO  H15   C15  C12   106.65  3.000
 SCO  C9    C15  C12   113.16  3.000
 SCO  O10   C15  C12   109.40  3.000
 SCO  H10   O10  C15   109.10  3.000
 SCO  N8    C9   O11   123.06  3.000
 SCO  N8    C9   C15   115.24  3.000
 SCO  O11   C9   C15   121.70  3.000
 SCO  HN8   N8   C27   117.50  3.000
 SCO  HN8   N8   C9    119.11  3.000
 SCO  C27   N8   C9    123.01  3.000
 SCO  H272  C27  H271  107.18  3.000
 SCO  H272  C27  C26   110.27  3.000
 SCO  H271  C27  C26   110.57  3.000
 SCO  H272  C27  N8    107.39  3.000
 SCO  H271  C27  N8    109.23  3.000
 SCO  C26   C27  N8    112.03  3.000
 SCO  H262  C26  H261  106.48  3.000
 SCO  H262  C26  C25   107.69  3.000
 SCO  H261  C26  C25   110.55  3.000
 SCO  H262  C26  C27   109.56  3.000
 SCO  H261  C26  C27   109.93  3.000
 SCO  C25   C26  C27   112.44  3.000
 SCO  N34   C25  O12   122.76  3.000
 SCO  N34   C25  C26   115.01  3.000
 SCO  O12   C25  C26   122.23  3.000
 SCO  H34   N34  C33   117.77  3.000
 SCO  H34   N34  C25   118.66  3.000
 SCO  C33   N34  C25   123.40  3.000
 SCO  H332  C33  H331  106.82  3.000
 SCO  H332  C33  C32   110.33  3.000
 SCO  H331  C33  C32   108.91  3.000
 SCO  H332  C33  N34   107.42  3.000
 SCO  H331  C33  N34   109.77  3.000
 SCO  C32   C33  N34   113.38  3.000
 SCO  H322  C32  H321  106.35  3.000
 SCO  H322  C32  N31   110.47  3.000
 SCO  H321  C32  N31   107.46  3.000
 SCO  H322  C32  C33   109.11  3.000
 SCO  H321  C32  C33   109.47  3.000
 SCO  N31   C32  C33   113.71  3.000
 SCO  H31   N31  C41   115.30  3.000
 SCO  H31   N31  C32   116.72  3.000
 SCO  C41   N31  C32   127.82  3.000
 SCO  H422  C42  H421  105.71  3.000
 SCO  H422  C42  C43   110.11  3.000
 SCO  H421  C42  C43   110.14  3.000
 SCO  H422  C42  C41   109.28  3.000
 SCO  H421  C42  C41   109.13  3.000
 SCO  C43   C42  C41   112.26  3.000
 SCO  O41   C41  C42   121.99  3.000
 SCO  O41   C41  N31   121.37  3.000
 SCO  C42   C41  N31   116.65  3.000
 SCO  H432  C43  H431  105.58  3.000
 SCO  H432  C43  C44   108.37  3.000
 SCO  H431  C43  C44   108.06  3.000
 SCO  H432  C43  C42   111.11  3.000
 SCO  H431  C43  C42   111.03  3.000
 SCO  C44   C43  C42   112.40  3.000
 SCO  O45   C44  O44   123.05  3.000
 SCO  O45   C44  C43   125.40  3.000
 SCO  O44   C44  C43   111.54  3.000
 SCO  H44   O44  C44   109.89  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
 SCO  CONST_01  C4    N3   C2   N1      0.00   0.0  0
 SCO  CONST_02  C4    C5   C6   N1      0.00   0.0  0
 SCO  CONST_03  N7    C5   C6   N1    180.00   0.0  0
 SCO  CONST_04  C5    C6   N1   C2      0.00   0.0  0
 SCO  CONST_05  C5    C4   N3   C2      0.00   0.0  0
 SCO  CONST_06  N9    C4   N3   C2    180.00   0.0  0
 SCO  CONST_07  C6    N1   C2   N3      0.00   0.0  0
 SCO  CONST_08  C6    C5   C4   N3      0.00   0.0  0
 SCO  CONST_09  N7    C5   C4   N3    180.00   0.0  0
 SCO  CONST_10  C8    N9   C4   N3    180.00   0.0  0
 SCO  CONST_11  C8    N7   C5   C4      0.00   0.0  0
 SCO  CONST_12  N7    C8   N9   C4      0.00   0.0  0
 SCO  CONST_13  C8    N9   C4   C5      0.00   0.0  0
 SCO  CONST_14  N9    C8   N7   C5      0.00   0.0  0
 SCO  CONST_15  N9    C4   C5   C6    180.00   0.0  0
 SCO  CONST_16  C8    N7   C5   C6    180.00   0.0  0
 SCO  CONST_17  N9    C4   C5   N7      0.00   0.0  0
 SCO  CONST_18  C1'   N9   C4   N3      0.00   0.0  0
 SCO  CONST_19  C1'   N9   C4   C5    180.00   0.0  0
 SCO  CONST_20  C1'   N9   C8   N7    180.00   0.0  0
 SCO  CONST_21  N6    C6   N1   C2    180.00   0.0  0
 SCO  CONST_22  N6    C6   C5   C4    180.00   0.0  0
 SCO  CONST_23  N7    C5   C6   N6      0.00   0.0  0
 SCO  CONST_24  HC2   C2   N3   C4    180.00   0.0  0
 SCO  CONST_25  HC8   C8   N9   C4    180.00   0.0  0
 SCO  CONST_26  HC8   C8   N7   C5    180.00   0.0  0
 SCO  CONST_27  HC2   C2   N1   C6    180.00   0.0  0
 SCO  CONST_28  HC8   C8   N9   C1'     0.00   0.0  0
 SCO  CONST_30  HN62  N6   C6   N1      0.00   0.0  0
 SCO  CONST_32  HN62  N6   C6   C5    180.00   0.0  0
 SCO  CONST_33  C27   N8   C9   C15   180.00   0.0  0
 SCO  CONST_34  C27   N8   C9   O11     0.00   0.0  0
 SCO  CONST_35  C33   N34  C25  C26   180.00   0.0  0
 SCO  CONST_36  C33   N34  C25  O12     0.00   0.0  0
 SCO  CONST_37  C42   C41  N31  C32     0.00   0.0  0
 SCO  CONST_38  O41   C41  N31  C32   180.00   0.0  0
 SCO  CONST_39  HN8   N8   C9   C15     0.00   0.0  0
 SCO  CONST_40  HN8   N8   C9   O11   180.00   0.0  0
 SCO  CONST_41  H34   N34  C25  C26     0.00   0.0  0
 SCO  CONST_42  H34   N34  C25  O12   180.00   0.0  0
 SCO  CONST_43  H31   N31  C41  C42   180.00   0.0  0
 SCO  CONST_44  H31   N31  C41  O41     0.00   0.0  0
 SCO  CONST_45  H44   O44  C44  C43   180.00   0.0  0
 SCO  CONST_46  H44   O44  C44  O45     0.00   0.0  0
 SCO  Var_01    O7    P3   O3   C3'    63.41  30.0  3
 SCO  Var_02    O8    P3   O3   C3'   -42.42  30.0  3
 SCO  Var_03    O9    P3   O3   C3'  -170.28  30.0  3
 SCO  Var_04    P1    O5   C5'  C4'   156.74  30.0  3
 SCO  Var_05    O1'   P1   O5   C5'   173.12  30.0  3
 SCO  Var_06    O2'   P1   O5   C5'    43.85  30.0  3
 SCO  Var_07    O3'   P1   O5   C5'   -79.72  30.0  3
 SCO  Var_08    P2    O3'  P1   O5    168.30  30.0  3
 SCO  Var_09    O4'   P2   O3'  P1     37.56  30.0  3
 SCO  Var_10    O5'   P2   O3'  P1    -90.09  30.0  3
 SCO  Var_11    O6'   P2   O3'  P1    164.57  30.0  3
 SCO  Var_12    P2    O3'  P1   O1'   -89.77  30.0  3
 SCO  Var_13    P2    O3'  P1   O2'    41.24  30.0  3
 SCO  Var_14    C11   O6'  P2   O3'   -86.35  30.0  3
 SCO  Var_15    C12   C11  O6'  P2   -170.07  30.0  3
 SCO  Var_16    C11   O6'  P2   O4'    38.30  30.0  3
 SCO  Var_17    C11   O6'  P2   O5'   170.28  30.0  3
 SCO  Var_18    C13   C12  C11  O6'   -60.08  30.0  3
 SCO  Var_19    C14   C12  C11  O6'    60.48  30.0  3
 SCO  Var_20    C15   C12  C11  O6'   177.52  30.0  3
 SCO  Var_21    C26   C27  N8   C9    -80.97  30.0  3
 SCO  Var_22    C25   C26  C27  N8   -179.67  30.0  3
 SCO  Var_23    O12   C25  C26  C27   -28.85  30.0  3
 SCO  Var_24    N34   C25  C26  C27   151.79  30.0  3
 SCO  Var_25    C32   C33  N34  C25   -80.65  30.0  3
 SCO  Var_26    N31   C32  C33  N34   -55.80  30.0  3
 SCO  Var_27    C41   N31  C32  C33   -86.64  30.0  3
 SCO  Var_28    C43   C42  C41  N31  -179.99  30.0  2
 SCO  Var_29    O44   C44  C43  C42  -178.38  30.0  3
 SCO  Var_30    O45   C44  C43  C42     2.20  30.0  3
 SCO  Var_31    C44   C43  C42  C41  -178.22  30.0  3
 SCO  Var_32    C43   C42  C41  O41    -0.43  30.0  2
 SCO  Var_33    HC51  C5'  O5   P1     36.33  30.0  2
 SCO  Var_34    HC52  C5'  O5   P1    -83.11  30.0  2
 SCO  Var_35    H111  C11  O6'  P2    -49.88  30.0  3
 SCO  Var_36    H112  C11  O6'  P2     69.07  30.0  3
 SCO  Var_37    H131  C13  C12  C11  -178.47  30.0  3
 SCO  Var_38    H132  C13  C12  C11   -56.86  30.0  3
 SCO  Var_39    H133  C13  C12  C11    62.72  30.0  3
 SCO  Var_40    H141  C14  C12  C11  -178.00  30.0  3
 SCO  Var_41    H142  C14  C12  C11   -59.15  30.0  3
 SCO  Var_42    H143  C14  C12  C11    60.97  30.0  3
 SCO  Var_43    H111  C11  C12  C13  -179.87  30.0  2
 SCO  Var_44    H112  C11  C12  C13    59.52  30.0  2
 SCO  Var_45    H141  C14  C12  C13   -57.14  30.0  3
 SCO  Var_46    H142  C14  C12  C13    61.71  30.0  3
 SCO  Var_47    H143  C14  C12  C13  -178.17  30.0  3
 SCO  Var_48    H111  C11  C12  C14   -59.31  30.0  2
 SCO  Var_49    H112  C11  C12  C14  -179.92  30.0  2
 SCO  Var_50    H131  C13  C12  C14    60.91  30.0  3
 SCO  Var_51    H132  C13  C12  C14  -177.47  30.0  3
 SCO  Var_52    H133  C13  C12  C14   -57.89  30.0  3
 SCO  Var_53    H111  C11  C12  C15    57.73  30.0  2
 SCO  Var_54    H112  C11  C12  C15   -62.88  30.0  2
 SCO  Var_55    H131  C13  C12  C15   -60.64  30.0  3
 SCO  Var_56    H132  C13  C12  C15    60.97  30.0  3
 SCO  Var_57    H133  C13  C12  C15  -179.45  30.0  3
 SCO  Var_58    H141  C14  C12  C15    66.99  30.0  3
 SCO  Var_59    H142  C14  C12  C15  -174.16  30.0  3
 SCO  Var_60    H143  C14  C12  C15   -54.04  30.0  3
 SCO  Var_61    H271  C27  N8   C9     41.90  30.0  3
 SCO  Var_62    H272  C27  N8   C9    157.81  30.0  3
 SCO  Var_63    H261  C26  C27  N8    -56.05  30.0  3
 SCO  Var_64    H262  C26  C27  N8     60.63  30.0  3
 SCO  Var_65    HN8   N8   C27  C26    91.90  30.0  2
 SCO  Var_66    H271  C27  C26  C25    58.23  30.0  2
 SCO  Var_67    H272  C27  C26  C25   -60.12  30.0  2
 SCO  Var_68    H331  C33  N34  C25    41.39  30.0  3
 SCO  Var_69    H332  C33  N34  C25   157.18  30.0  3
 SCO  Var_70    H261  C26  C25  O12  -152.13  30.0  1
 SCO  Var_71    H262  C26  C25  O12    91.93  30.0  1
 SCO  Var_72    H261  C26  C25  N34    28.52  30.0  1
 SCO  Var_73    H262  C26  C25  N34   -87.43  30.0  1
 SCO  Var_74    H321  C32  C33  N34    64.39  30.0  3
 SCO  Var_75    H322  C32  C33  N34  -179.61  30.0  3
 SCO  Var_76    H31   N31  C32  C33    88.41  30.0  3
 SCO  Var_77    H34   N34  C33  C32    94.45  30.0  2
 SCO  Var_78    H331  C33  C32  N31  -178.32  30.0  1
 SCO  Var_79    H332  C33  C32  N31    64.73  30.0  1
 SCO  Var_80    H421  C42  C41  N31   -57.60  30.0  2
 SCO  Var_81    H422  C42  C41  N31    57.54  30.0  2
 SCO  Var_82    H321  C32  N31  C41   152.04  30.0  2
 SCO  Var_83    H322  C32  N31  C41    36.42  30.0  2
 SCO  Var_84    H431  C43  C42  C41   -57.04  30.0  3
 SCO  Var_85    H432  C43  C42  C41    60.15  30.0  3
 SCO  Var_86    H421  C42  C41  O41   121.96  30.0  2
 SCO  Var_87    H422  C42  C41  O41  -122.89  30.0  2
 SCO  Var_88    H421  C42  C43  C44    59.96  30.0  2
 SCO  Var_89    H422  C42  C43  C44   -56.23  30.0  2
 SCO  Var_90    H431  C43  C44  O44    58.76  30.0  2
 SCO  Var_91    H432  C43  C44  O44   -55.19  30.0  2
 SCO  Var_92    H431  C43  C44  O45  -120.66  30.0  2
 SCO  Var_93    H432  C43  C44  O45   125.38  30.0  2

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
 SCO  chir_01  C1'  N9   C2'  O4   negativ
 SCO  chir_02  C2'  O2   C3'  C1'  positiv
 SCO  chir_03  C3'  O3   C4'  C2'  positiv
 SCO  chir_04  C4'  O4   C3'  C5'  negativ
 SCO  chir_07  C15  C12  O10  C9   negativ
 SCO  chir_08  P1   O1'  O2'  O3'  both
 SCO  chir_09  P2   O4'  O5'  O6'  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
 SCO  plan-1  C43   0.020
 SCO  plan-1  C44   0.020
 SCO  plan-1  O44   0.020
 SCO  plan-1  O45   0.020
 SCO  plan-1  H44   0.020
 SCO  plan-2  N1    0.020
 SCO  plan-2  C2    0.020
 SCO  plan-2  N3    0.020
 SCO  plan-2  C4    0.020
 SCO  plan-2  C5    0.020
 SCO  plan-2  C6    0.020
 SCO  plan-2  N6    0.020
 SCO  plan-2  N7    0.020
 SCO  plan-2  C8    0.020
 SCO  plan-2  N9    0.020
 SCO  plan-2  C1'   0.020
 SCO  plan-2  HC2   0.020
 SCO  plan-2  HC8   0.020
 SCO  plan-3  C26   0.020
 SCO  plan-3  C25   0.020
 SCO  plan-3  O12   0.020
 SCO  plan-3  N34   0.020
 SCO  plan-3  C33   0.020
 SCO  plan-3  H34   0.020
 SCO  plan-4  C32   0.020
 SCO  plan-4  N31   0.020
 SCO  plan-4  C42   0.020
 SCO  plan-4  C41   0.020
 SCO  plan-4  O41   0.020
 SCO  plan-4  H31   0.020
 SCO  plan-5  C6    0.020
 SCO  plan-5  N6    0.020
 SCO  plan-5  HN61  0.020
 SCO  plan-5  HN62  0.020
 SCO  plan-6  C15   0.020
 SCO  plan-6  C9    0.020
 SCO  plan-6  O11   0.020
 SCO  plan-6  N8    0.020
 SCO  plan-6  C27   0.020
 SCO  plan-6  HN8   0.020

