# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Wed Nov 23 15:56:19 2022
#   Inital geometry file: a 205 line input string
#   Ligand name: a 2 line input string
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: C[C@H]1O[C@H](O[P](O)(=O)O[P](O)(=O)OC[C@H]2O[C@H](C[C@@H]2O)N3C=C(C)C(=O)NC3=O)[C@H](O)[C@@H](O)[C@H]1N=Cc4c(O)c(C)ncc4CO[P](O)(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
 T5K  T5K  "[[(2R,3S,5R)-5-[5-methyl-2,4-bis(oxidanylidene)pyrimidin-1-yl]-3-oxidanyl-oxolan-2-yl]methoxy-oxidanyl-phosphoryl] [(2R,3R,4S,5R,6R)-6-methyl-5-[(E)-[2-methyl-3-oxidanyl-5-(phosphonooxymethyl)pyridin-4-yl]methylideneamino]-3,4-bis(oxidanyl)oxan-2-yl] hydrogen phosphate"  ligand  85  50  .  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
;

data_comp_T5K
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
 T5K  C01  C  CH3   0  -0.708  -180.6818  367.2851  65.6609
 T5K  C02  C  CH1   0   0.035  -182.0190  367.2896  64.9559
 T5K  O03  O  O2    0  -0.471  -182.5435  365.9627  65.0366
 T5K  C04  C  CH1   0   0.231  -183.7452  365.7599  64.4109
 T5K  O12  O  OH1   0  -0.603  -185.1881  368.4196  69.0914
 T5K  C14  C  CH3   0  -0.782  -185.3751  368.1324  71.9616
 T5K  C17  C  CR6   0   0.011  -181.7220  368.9480  69.9731
 T5K  C18  C  CH2   0  -0.294  -180.3830  369.2314  69.3639
 T5K  O26  O  O2    0  -0.629  -183.6360  365.9877  63.0043
 T5K  O29  O  O2    0  -0.699  -183.7874  365.3930  60.6565
 T5K  O31  O  O     0  -0.666  -185.4591  367.2331  60.0874
 T5K  C34  C  CR15  0   0.023  -185.1281  362.9992  57.9038
 T5K  C36  C  CR15  0   0.207  -185.3793  361.1465  59.2546
 T5K  C38  C  CR16  0   0.064  -185.6245  361.5984  61.6426
 T5K  C39  C  CR6   0  -0.177  -185.5813  361.2950  62.9497
 T5K  C45  C  CH3   0  -0.715  -186.0216  362.2349  64.0224
 T5K  C47  C  CR15  0  -0.027  -186.5112  362.3880  57.6073
 T5K  O50  O  O     0  -0.654  -181.4737  365.2506  61.7047
 T5K  C05  C  CH1   0   0.028  -184.8359  366.7087  64.8927
 T5K  C06  C  CH1   0   0.028  -184.3645  368.1525  64.8059
 T5K  C07  C  CH1   0  -0.218  -183.0174  368.3001  65.5296
 T5K  N08  N  N     0  -0.286  -183.1947  368.0709  66.9388
 T5K  C09  C  C1    0  -0.080  -182.7957  368.9701  67.7253
 T5K  C10  C  CR6   0   0.022  -182.8746  368.8126  69.1933
 T5K  C11  C  CR6   0   0.269  -184.0777  368.5361  69.8354
 T5K  C13  C  CR6   0   0.131  -184.0930  368.4091  71.2362
 T5K  N15  N  N     0  -0.401  -182.9873  368.5320  71.9520
 T5K  C16  C  CR16  0  -0.135  -181.8377  368.7899  71.3423
 T5K  O19  O  O2    0  -0.580  -180.3451  370.6134  68.9760
 T5K  P20  P  P     0   1.452  -179.3474  371.1266  67.8411
 T5K  O21  O  OH1   0  -0.725  -179.4594  372.6932  68.1143
 T5K  O22  O  OH1   0  -0.738  -177.9337  370.6807  68.4385
 T5K  O23  O  O     0  -0.692  -179.6097  370.6976  66.4519
 T5K  O24  O  OH1   0  -0.660  -185.3724  368.9511  65.3688
 T5K  O25  O  OH1   0  -0.693  -185.9901  366.4595  64.1118
 T5K  P27  P  P     0   1.494  -182.9055  365.0428  61.9545
 T5K  O28  O  OH1   0  -0.725  -183.3539  363.5977  62.4282
 T5K  P30  P  P     0   1.472  -185.3565  365.8150  60.4650
 T5K  O32  O  O2    0  -0.574  -185.8526  364.7384  59.4059
 T5K  C33  C  CH2   0  -0.220  -185.1213  364.4809  58.2026
 T5K  O35  O  O     0  -0.493  -184.5793  362.2787  58.9977
 T5K  N37  N  NR6   0  -0.574  -185.2209  360.7514  60.6399
 T5K  C40  C  CR6   0   0.554  -185.0549  359.9991  63.3298
 T5K  N41  N  NR16  0  -0.737  -184.6267  359.2234  62.2660
 T5K  C42  C  CR6   0   0.729  -184.6691  359.5196  60.9291
 T5K  C46  C  CH2   0  -0.523  -186.7864  361.5626  58.8551
 T5K  O48  O  OH1   0  -0.666  -186.3691  361.5919  56.4526
 T5K  O49  O  OH1   0  -0.760  -186.1511  365.3114  61.7249
 T5K  H1   H  HCH3  0   0.244  -180.2705  368.2934  65.6868
 T5K  H2   H  HCH3  0   0.236  -180.7673  366.9296  66.6878
 T5K  H3   H  HCH3  0   0.249  -179.9740  366.6457  65.1337
 T5K  H4   H  HCH1  0   0.244  -181.8547  367.5608  63.9062
 T5K  H5   H  HCH1  0   0.296  -184.0337  364.7222  64.5955
 T5K  H6   H  HOH1  0   0.488  -185.9695  368.2900  69.6408
 T5K  H7   H  HCH3  0   0.273  -185.1882  368.0668  73.0304
 T5K  H8   H  HCH3  0   0.260  -186.1132  368.9231  71.8014
 T5K  H9   H  HCH3  0   0.260  -185.8306  367.1910  71.6438
 T5K  H10  H  HCH2  0   0.262  -180.2045  368.5804  68.5037
 T5K  H11  H  HCH2  0   0.274  -179.5939  369.0417  70.0934
 T5K  H12  H  HCR5  0   0.258  -184.5005  362.8705  57.0132
 T5K  H13  H  HCR5  0   0.269  -185.0524  360.2967  58.6534
 T5K  H14  H  HCR6  0   0.312  -185.9853  362.5625  61.3160
 T5K  H15  H  HCH3  0   0.245  -186.8413  361.8142  64.6063
 T5K  H16  H  HCH3  0   0.246  -185.2091  362.4509  64.7180
 T5K  H17  H  HCH3  0   0.244  -186.3591  363.1793  63.6011
 T5K  H18  H  HCR5  0   0.252  -187.2720  363.1628  57.4598
 T5K  H19  H  HCH1  0   0.261  -185.0370  366.4596  65.9408
 T5K  H20  H  HCH1  0   0.240  -184.2019  368.4122  63.7512
 T5K  H21  H  HCH1  0   0.252  -182.6162  369.3047  65.3207
 T5K  H22  H  H     0   0.251  -182.3374  369.8958  67.3615
 T5K  H23  H  HCR6  0   0.262  -180.9599  368.8726  71.9750
 T5K  H24  H  HOH1  0   0.501  -179.5974  373.2185  67.3150
 T5K  H25  H  HOH1  0   0.498  -177.2337  370.5811  67.7792
 T5K  H26  H  HOH1  0   0.459  -185.2360  369.8639  65.0948
 T5K  H27  H  HOH1  0   0.480  -186.7055  367.0368  64.4048
 T5K  H28  H  HOH1  0   0.508  -182.7623  362.8732  62.1806
 T5K  H29  H  HCH2  0   0.262  -184.0891  364.8280  58.2803
 T5K  H30  H  HCH2  0   0.263  -185.5883  365.0168  57.3743
 T5K  H31  H  HNR6  0   0.423  -184.2342  358.3178  62.4936
 T5K  H32  H  HCH2  0   0.263  -187.2570  362.1854  59.6181
 T5K  H33  H  HCH2  0   0.278  -187.4386  360.7085  58.6720
 T5K  H34  H  HOH1  0   0.453  -187.2118  361.1608  56.2768
 T5K  H35  H  HOH1  0   0.510  -186.0917  365.8472  62.5622
 T5K  O43  O  O     0  -0.474  -184.2598  358.7461  60.0888
 T5K  O44  O  O     0  -0.444  -184.9654  359.5859  64.4705

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
 T5K  O48  C47  single    1.410  0.020  1.410
 T5K  C47  C34  single    1.541  0.020  1.541
 T5K  C47  C46  single    1.521  0.020  1.521
 T5K  C34  C33  single    1.511  0.020  1.511
 T5K  C34  O35  single    1.420  0.020  1.420
 T5K  O31  P30  double    1.471  0.020  1.471
 T5K  C33  O32  single    1.432  0.020  1.432
 T5K  O35  C36  single    1.410  0.020  1.410
 T5K  O32  P30  single    1.590  0.020  1.590
 T5K  C46  C36  single    1.521  0.020  1.521
 T5K  P30  O29  single    1.636  0.020  1.636
 T5K  P30  O49  single    1.572  0.020  1.572
 T5K  O29  P27  single    1.608  0.020  1.608
 T5K  C36  N37  single    1.449  0.020  1.449
 T5K  O50  P27  double    1.468  0.020  1.468
 T5K  P27  O28  single    1.585  0.020  1.585
 T5K  P27  O26  single    1.590  0.020  1.590
 T5K  O43  C42  double    1.213  0.020  1.213
 T5K  N37  C42  single    1.380  0.020  1.380
 T5K  N37  C38  single    1.373  0.020  1.373
 T5K  C42  N41  single    1.370  0.020  1.370
 T5K  C38  C39  double    1.343  0.020  1.343
 T5K  O26  C04  single    1.429  0.020  1.429
 T5K  N41  C40  single    1.384  0.020  1.384
 T5K  C04  O03  single    1.370  0.020  1.370
 T5K  C04  C05  single    1.524  0.020  1.524
 T5K  C39  C40  single    1.450  0.020  1.450
 T5K  C39  C45  single    1.493  0.020  1.493
 T5K  O25  C05  single    1.416  0.020  1.416
 T5K  O03  C02  single    1.429  0.020  1.429
 T5K  C40  O44  double    1.216  0.020  1.216
 T5K  C05  C06  single    1.521  0.020  1.521
 T5K  C02  C01  single    1.512  0.020  1.512
 T5K  C02  C07  single    1.532  0.020  1.532
 T5K  C06  C07  single    1.536  0.020  1.536
 T5K  C06  O24  single    1.404  0.020  1.404
 T5K  C07  N08  single    1.439  0.020  1.439
 T5K  N08  C09  double    1.260  0.020  1.260
 T5K  O23  P20  double    1.477  0.020  1.477
 T5K  C09  C10  single    1.479  0.020  1.479
 T5K  O21  P20  single    1.594  0.020  1.594
 T5K  P20  O22  single    1.598  0.020  1.598
 T5K  P20  O19  single    1.596  0.020  1.596
 T5K  O12  C11  single    1.342  0.020  1.342
 T5K  C10  C11  aromatic  1.391  0.020  1.391
 T5K  C10  C17  aromatic  1.398  0.020  1.398
 T5K  O19  C18  single    1.436  0.020  1.436
 T5K  C18  C17  single    1.498  0.020  1.498
 T5K  C11  C13  aromatic  1.407  0.020  1.407
 T5K  C17  C16  aromatic  1.383  0.020  1.383
 T5K  C13  C14  single    1.499  0.020  1.499
 T5K  C13  N15  aromatic  1.323  0.020  1.323
 T5K  C16  N15  aromatic  1.327  0.020  1.327
 T5K  C01  H1   single    0.970  0.020  1.090
 T5K  C01  H2   single    0.970  0.020  1.090
 T5K  C01  H3   single    0.970  0.020  1.090
 T5K  C02  H4   single    0.970  0.020  1.090
 T5K  C04  H5   single    0.970  0.020  1.090
 T5K  O12  H6   single    0.850  0.020  0.980
 T5K  C14  H7   single    0.970  0.020  1.090
 T5K  C14  H8   single    0.970  0.020  1.090
 T5K  C14  H9   single    0.970  0.020  1.090
 T5K  C18  H10  single    0.970  0.020  1.090
 T5K  C18  H11  single    0.970  0.020  1.090
 T5K  C34  H12  single    0.970  0.020  1.090
 T5K  C36  H13  single    0.970  0.020  1.090
 T5K  C38  H14  single    0.930  0.020  1.080
 T5K  C45  H15  single    0.970  0.020  1.090
 T5K  C45  H16  single    0.970  0.020  1.090
 T5K  C45  H17  single    0.970  0.020  1.090
 T5K  C47  H18  single    0.970  0.020  1.090
 T5K  C05  H19  single    0.970  0.020  1.090
 T5K  C06  H20  single    0.970  0.020  1.090
 T5K  C07  H21  single    0.970  0.020  1.090
 T5K  C09  H22  single    0.930  0.020  1.080
 T5K  C16  H23  single    0.930  0.020  1.080
 T5K  O21  H24  single    0.850  0.020  0.980
 T5K  O22  H25  single    0.850  0.020  0.980
 T5K  O24  H26  single    0.850  0.020  0.980
 T5K  O25  H27  single    0.850  0.020  0.980
 T5K  O28  H28  single    0.850  0.020  0.980
 T5K  C33  H29  single    0.970  0.020  1.090
 T5K  C33  H30  single    0.970  0.020  1.090
 T5K  N41  H31  single    0.860  0.020  1.020
 T5K  C46  H32  single    0.970  0.020  1.090
 T5K  C46  H33  single    0.970  0.020  1.090
 T5K  O48  H34  single    0.850  0.020  0.980
 T5K  O49  H35  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
 T5K  H3   C01  H2   108.38  3.000
 T5K  H3   C01  H1   108.02  3.000
 T5K  H2   C01  H1   108.01  3.000
 T5K  H3   C01  C02  110.53  3.000
 T5K  H2   C01  C02  111.77  3.000
 T5K  H1   C01  C02  110.02  3.000
 T5K  H4   C02  C07  107.04  3.000
 T5K  H4   C02  O03  109.80  3.000
 T5K  C07  C02  O03  110.62  3.000
 T5K  H4   C02  C01  108.34  3.000
 T5K  C07  C02  C01  113.81  3.000
 T5K  O03  C02  C01  107.19  3.000
 T5K  C04  O03  C02  115.69  3.000
 T5K  H5   C04  C05  110.42  3.000
 T5K  H5   C04  O26  109.74  3.000
 T5K  C05  C04  O26  105.46  3.000
 T5K  H5   C04  O03  107.16  3.000
 T5K  C05  C04  O03  113.04  3.000
 T5K  O26  C04  O03  111.04  3.000
 T5K  H6   O12  C11  111.50  3.000
 T5K  H9   C14  H8   107.39  3.000
 T5K  H9   C14  H7   107.80  3.000
 T5K  H8   C14  H7   107.69  3.000
 T5K  H9   C14  C13  112.00  3.000
 T5K  H8   C14  C13  111.90  3.000
 T5K  H7   C14  C13  109.87  3.000
 T5K  C16  C17  C10  118.17  3.000
 T5K  C16  C17  C18  119.93  3.000
 T5K  C10  C17  C18  121.89  3.000
 T5K  H11  C18  H10  107.72  3.000
 T5K  H11  C18  O19  109.20  3.000
 T5K  H10  C18  O19  110.87  3.000
 T5K  H11  C18  C17  109.97  3.000
 T5K  H10  C18  C17  110.68  3.000
 T5K  O19  C18  C17  108.39  3.000
 T5K  P27  O26  C04  126.17  3.000
 T5K  P30  O29  P27  132.58  3.000
 T5K  H12  C34  O35  110.17  3.000
 T5K  H12  C34  C33  105.83  3.000
 T5K  O35  C34  C33  110.08  3.000
 T5K  H12  C34  C47  108.10  3.000
 T5K  O35  C34  C47  107.09  3.000
 T5K  C33  C34  C47  115.53  3.000
 T5K  H13  C36  C46  110.22  3.000
 T5K  H13  C36  N37  106.36  3.000
 T5K  C46  C36  N37  115.27  3.000
 T5K  H13  C36  O35  110.79  3.000
 T5K  N37  C36  O35  109.33  3.000
 T5K  C46  C36  O35  104.91  3.000
 T5K  H14  C38  N37  115.34  3.000
 T5K  H14  C38  C39  120.46  3.000
 T5K  N37  C38  C39  124.20  3.000
 T5K  C40  C39  C45  118.80  3.000
 T5K  C45  C39  C38  123.23  3.000
 T5K  C40  C39  C38  117.97  3.000
 T5K  H17  C45  H16  107.82  3.000
 T5K  H17  C45  H15  108.00  3.000
 T5K  H16  C45  H15  107.14  3.000
 T5K  H17  C45  C39  111.09  3.000
 T5K  H16  C45  C39  111.29  3.000
 T5K  H15  C45  C39  111.31  3.000
 T5K  H18  C47  O48  111.04  3.000
 T5K  H18  C47  C46  111.62  3.000
 T5K  O48  C47  C46  112.56  3.000
 T5K  H18  C47  C34  111.63  3.000
 T5K  C46  C47  C34  102.70  3.000
 T5K  O48  C47  C34  106.93  3.000
 T5K  H19  C05  O25  109.75  3.000
 T5K  H19  C05  C06  109.10  3.000
 T5K  O25  C05  C06  112.85  3.000
 T5K  H19  C05  C04  106.99  3.000
 T5K  C06  C05  C04  110.55  3.000
 T5K  O25  C05  C04  107.44  3.000
 T5K  H20  C06  O24  110.90  3.000
 T5K  H20  C06  C07  107.45  3.000
 T5K  O24  C06  C07  112.71  3.000
 T5K  H20  C06  C05  108.97  3.000
 T5K  O24  C06  C05  107.13  3.000
 T5K  C07  C06  C05  109.64  3.000
 T5K  H21  C07  N08  112.08  3.000
 T5K  H21  C07  C06  108.52  3.000
 T5K  N08  C07  C06  109.76  3.000
 T5K  H21  C07  C02  107.04  3.000
 T5K  N08  C07  C02  110.00  3.000
 T5K  C06  C07  C02  109.37  3.000
 T5K  C09  N08  C07  117.31  3.000
 T5K  H22  C09  C10  116.25  3.000
 T5K  H22  C09  N08  121.91  3.000
 T5K  C10  C09  N08  121.80  3.000
 T5K  C11  C10  C09  121.70  3.000
 T5K  C11  C10  C17  118.34  3.000
 T5K  C09  C10  C17  119.96  3.000
 T5K  C13  C11  C10  119.14  3.000
 T5K  C13  C11  O12  122.37  3.000
 T5K  C10  C11  O12  118.49  3.000
 T5K  N15  C13  C11  121.42  3.000
 T5K  N15  C13  C14  118.05  3.000
 T5K  C11  C13  C14  120.53  3.000
 T5K  C16  N15  C13  119.58  3.000
 T5K  H23  C16  N15  116.61  3.000
 T5K  H23  C16  C17  120.05  3.000
 T5K  N15  C16  C17  123.35  3.000
 T5K  P20  O19  C18  121.21  3.000
 T5K  O23  P20  O22  115.31  3.000
 T5K  O22  P20  O21  105.80  3.000
 T5K  O23  P20  O21  115.73  3.000
 T5K  O22  P20  O19  101.39  3.000
 T5K  O21  P20  O19   98.64  3.000
 T5K  O23  P20  O19  117.66  3.000
 T5K  H24  O21  P20  113.73  3.000
 T5K  H25  O22  P20  114.47  3.000
 T5K  H26  O24  C06  108.88  3.000
 T5K  H27  O25  C05  109.38  3.000
 T5K  O28  P27  O50  117.10  3.000
 T5K  O28  P27  O29  106.53  3.000
 T5K  O50  P27  O29  111.51  3.000
 T5K  O28  P27  O26  102.38  3.000
 T5K  O50  P27  O26  118.44  3.000
 T5K  O29  P27  O26   98.72  3.000
 T5K  H28  O28  P27  115.67  3.000
 T5K  O49  P30  O32   99.16  3.000
 T5K  O49  P30  O31  118.64  3.000
 T5K  O32  P30  O31  117.39  3.000
 T5K  O49  P30  O29  107.96  3.000
 T5K  O32  P30  O29  101.69  3.000
 T5K  O31  P30  O29  110.22  3.000
 T5K  C33  O32  P30  121.50  3.000
 T5K  H30  C33  H29  107.60  3.000
 T5K  H30  C33  O32  109.32  3.000
 T5K  H29  C33  O32  111.47  3.000
 T5K  H30  C33  C34  109.24  3.000
 T5K  H29  C33  C34  109.27  3.000
 T5K  O32  C33  C34  109.89  3.000
 T5K  C36  O35  C34  109.18  3.000
 T5K  C42  N37  C38  120.99  3.000
 T5K  C38  N37  C36  119.85  3.000
 T5K  C42  N37  C36  119.16  3.000
 T5K  N41  C40  O44  120.50  3.000
 T5K  O44  C40  C39  125.18  3.000
 T5K  N41  C40  C39  114.31  3.000
 T5K  H31  N41  C42  115.12  3.000
 T5K  H31  N41  C40  116.62  3.000
 T5K  C42  N41  C40  128.26  3.000
 T5K  N41  C42  N37  114.19  3.000
 T5K  N41  C42  O43  121.84  3.000
 T5K  N37  C42  O43  123.97  3.000
 T5K  H33  C46  H32  107.85  3.000
 T5K  H33  C46  C47  113.31  3.000
 T5K  H32  C46  C47  109.99  3.000
 T5K  H33  C46  C36  112.53  3.000
 T5K  H32  C46  C36  111.80  3.000
 T5K  C47  C46  C36  101.34  3.000
 T5K  H34  O48  C47  108.32  3.000
 T5K  H35  O49  P30  118.11  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
 T5K  CONST_01  C13  C11  C10  C17     0.00   0.0  0
 T5K  CONST_02  C13  N15  C16  C17     0.00   0.0  0
 T5K  CONST_03  N15  C13  C11  C10     0.00   0.0  0
 T5K  CONST_04  N15  C16  C17  C10     0.00   0.0  0
 T5K  CONST_05  C16  C17  C10  C11     0.00   0.0  0
 T5K  CONST_06  C16  N15  C13  C11     0.00   0.0  0
 T5K  CONST_07  N41  C42  N37  C36   180.00   0.0  0
 T5K  CONST_08  N41  C42  N37  C38     0.00   0.0  0
 T5K  CONST_09  C42  N41  C40  C39     0.00   0.0  0
 T5K  CONST_10  C40  N41  C42  N37     0.00   0.0  0
 T5K  CONST_11  C17  C10  C11  O12   180.00   0.0  0
 T5K  CONST_12  N15  C13  C11  O12   180.00   0.0  0
 T5K  CONST_13  C10  C11  C13  C14   180.00   0.0  0
 T5K  CONST_14  C16  N15  C13  C14   180.00   0.0  0
 T5K  CONST_15  C11  C10  C17  C18   180.00   0.0  0
 T5K  CONST_16  N15  C16  C17  C18   180.00   0.0  0
 T5K  CONST_17  C13  C11  C10  C09   180.00   0.0  0
 T5K  CONST_18  C16  C17  C10  C09   180.00   0.0  0
 T5K  CONST_19  O43  C42  N37  C36     0.00   0.0  0
 T5K  CONST_20  O43  C42  N37  C38   180.00   0.0  0
 T5K  CONST_21  C40  N41  C42  O43   180.00   0.0  0
 T5K  CONST_22  C42  N41  C40  O44   180.00   0.0  0
 T5K  CONST_23  H23  C16  C17  C10   180.00   0.0  0
 T5K  CONST_24  H23  C16  N15  C13   180.00   0.0  0
 T5K  CONST_25  H31  N41  C40  C39   180.00   0.0  0
 T5K  CONST_26  H31  N41  C42  N37   180.00   0.0  0
 T5K  CONST_27  H31  N41  C42  O43     0.00   0.0  0
 T5K  CONST_28  H31  N41  C40  O44     0.00   0.0  0
 T5K  Var_01    N37  C38  C39  C45   179.78  30.0  1
 T5K  Var_02    N41  C40  C39  C45  -177.61  30.0  1
 T5K  Var_03    H14  C38  N37  C36    -4.01  30.0  1
 T5K  Var_04    H14  C38  C39  C40  -178.42  30.0  1
 T5K  Var_05    H14  C38  N37  C42   176.30  30.0  1
 T5K  Var_06    C10  C09  N08  C07  -177.28   0.0  2
 T5K  Var_07    N08  C09  C10  C17   124.34  30.0  1
 T5K  Var_08    C45  C39  C40  O44     1.82  30.0  1
 T5K  Var_09    C11  C10  C09  N08   -55.98  30.0  2
 T5K  Var_10    O19  C18  C17  C10    75.45  30.0  2
 T5K  Var_11    O19  C18  C17  C16  -105.67  30.0  2
 T5K  Var_12    H22  C09  C10  C17   -53.48  30.0  1
 T5K  Var_13    H15  C45  C39  C38   119.60  30.0  3
 T5K  Var_14    H16  C45  C39  C38  -120.95  30.0  3
 T5K  Var_15    H17  C45  C39  C38    -0.79  30.0  3
 T5K  Var_16    H14  C38  C39  C45     0.31  30.0  1
 T5K  Var_17    H10  C18  C17  C10   -46.34  30.0  2
 T5K  Var_18    H11  C18  C17  C10  -165.24  30.0  2
 T5K  Var_19    H22  C09  C10  C11   126.21  30.0  1
 T5K  Var_20    H7   C14  C13  C11   179.91  30.0  2
 T5K  Var_21    H8   C14  C13  C11   -60.52  30.0  2
 T5K  Var_22    H9   C14  C13  C11    60.14  30.0  2
 T5K  Var_23    H7   C14  C13  N15    -0.26  30.0  2
 T5K  Var_24    H8   C14  C13  N15   119.31  30.0  2
 T5K  Var_25    H9   C14  C13  N15  -120.03  30.0  2
 T5K  Var_26    H10  C18  C17  C16   132.54  30.0  2
 T5K  Var_27    H11  C18  C17  C16    13.64  30.0  2
 T5K  Var_28    H15  C45  C39  C40   -61.68  30.0  3
 T5K  Var_29    H16  C45  C39  C40    57.77  30.0  3
 T5K  Var_30    H17  C45  C39  C40   177.92  30.0  3
 T5K  Var_31    O29  P27  O26  C04   151.01  30.0  2
 T5K  Var_32    O50  P27  O26  C04   -88.66  30.0  2
 T5K  Var_33    O28  P27  O26  C04    41.84  30.0  2
 T5K  Var_34    P20  O19  C18  C17  -156.68  30.0  1
 T5K  Var_35    P30  O32  C33  C34   140.56  30.0  3
 T5K  Var_36    H22  C09  N08  C07     0.41   0.0  2
 T5K  Var_37    O23  P20  O19  C18    69.06  30.0  1
 T5K  Var_38    O21  P20  O19  C18  -165.82  30.0  1
 T5K  Var_39    O22  P20  O19  C18   -57.67  30.0  1
 T5K  Var_40    P30  O29  P27  O26   -31.71  30.0  1
 T5K  Var_41    C33  O32  P30  O29   -49.36  30.0  2
 T5K  Var_42    C33  O32  P30  O31    70.95  30.0  2
 T5K  Var_43    P27  O29  P30  O31   108.71  30.0  3
 T5K  Var_44    P30  O29  P27  O50  -157.04  30.0  1
 T5K  Var_45    O32  P30  O29  P27  -126.06  30.0  1
 T5K  Var_46    O49  P30  O29  P27   -22.30  30.0  1
 T5K  Var_47    P30  O29  P27  O28    74.07  30.0  1
 T5K  Var_48    O49  P30  O32  C33  -159.98  30.0  3
 T5K  Var_49    H10  C18  O19  P20   -35.01  30.0  3
 T5K  Var_50    H11  C18  O19  P20    83.52  30.0  3
 T5K  Var_51    H29  C33  O32  P30    19.27  30.0  2
 T5K  Var_52    H30  C33  O32  P30   -99.56  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
 T5K  chir_01  C02  O03  C01  C07  positiv
 T5K  chir_02  C04  O26  O03  C05  negativ
 T5K  chir_03  C34  C47  C33  O35  negativ
 T5K  chir_04  C36  O35  N37  C46  negativ
 T5K  chir_05  C47  O48  C34  C46  positiv
 T5K  chir_06  C05  C04  O25  C06  positiv
 T5K  chir_07  C06  O24  C05  C07  positiv
 T5K  chir_08  C07  N08  C02  C06  negativ
 T5K  chir_09  P27  O50  O28  O26  both
 T5K  chir_10  P30  O32  O29  O49  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
 T5K  plan-1  C36  0.020
 T5K  plan-1  C38  0.020
 T5K  plan-1  C39  0.020
 T5K  plan-1  N37  0.020
 T5K  plan-1  C40  0.020
 T5K  plan-1  N41  0.020
 T5K  plan-1  C42  0.020
 T5K  plan-1  H31  0.020
 T5K  plan-1  O43  0.020
 T5K  plan-1  O44  0.020
 T5K  plan-2  O12  0.020
 T5K  plan-2  C14  0.020
 T5K  plan-2  C17  0.020
 T5K  plan-2  C18  0.020
 T5K  plan-2  C09  0.020
 T5K  plan-2  C10  0.020
 T5K  plan-2  C11  0.020
 T5K  plan-2  C13  0.020
 T5K  plan-2  N15  0.020
 T5K  plan-2  C16  0.020
 T5K  plan-2  H23  0.020
 T5K  plan-3  C07  0.020
 T5K  plan-3  N08  0.020
 T5K  plan-3  C09  0.020
 T5K  plan-3  C10  0.020
 T5K  plan-3  H22  0.020

