# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Sun Nov 27 15:42:57 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
 T4K  T4K  "(2R,3R,4S,5S,6R)-3,4-DIHYDROXY-5-[({3-HYDROXY-2-METHYL-5-[(PHOSPHONOOXY)METHYL]PYRIDIN-4-YL}METHYL)IMINO]-6-METHYLTETRAHYDRO-2H-PYRAN-2-YL [(2R,3S,5R)-3-HYDROXY-5-(5-METHYL-2,4-DIOXO-3,4-DIHYDROPYRIMIDIN-1(2H)-YL)TETRAHYDROFURAN-2-YL]METHYL DIHYDROGEN DIPHOSPHATE"  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_T4K
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
 T4K  N1L   N  N     0  -0.372  20.5220  -10.7774  -44.3096
 T4K  C2L   C  CR6   0   0.212  19.7558   -9.7163  -44.4488
 T4K  C2A   C  CH3   0  -0.740  20.1556   -8.6694  -45.4405
 T4K  C3L   C  CR6   0   0.295  18.5794   -9.5525  -43.6855
 T4K  O3L   O  OH1   0  -0.618  17.8740   -8.4499  -43.8854
 T4K  C4L   C  CR6   0  -0.022  18.2251  -10.5404  -42.7479
 T4K  C4A   C  C1    0  -0.025  17.0424  -10.3806  -41.8886
 T4K  C5L   C  CR6   0   0.011  19.0638  -11.6690  -42.6417
 T4K  C6L   C  CR16  0  -0.097  20.1872  -11.7256  -43.4380
 T4K  C5B   C  CH2   0  -0.405  18.7719  -12.8117  -41.7175
 T4K  OP4   O  O2    0  -0.557  17.5936  -13.4957  -42.1831
 T4K  PL    P  P     0   1.393  16.6184  -14.2414  -41.1519
 T4K  OP1   O  O     0  -0.743  16.0683  -13.4118  -40.0664
 T4K  OP2   O  OH1   0  -0.703  15.4876  -14.8015  -42.1193
 T4K  OP3   O  OH1   0  -0.685  17.4437  -15.4657  -40.5456
 T4K  C1G   C  CH1   0   0.120  12.7248   -7.8328  -40.4040
 T4K  C2G   C  CH1   0   0.091  13.9606   -7.7637  -39.5208
 T4K  O2G   O  OH1   0  -0.602  13.9411   -6.5212  -38.8757
 T4K  C3G   C  CH1   0  -0.084  15.2382   -7.9918  -40.3308
 T4K  O3G   O  OH1   0  -0.670  16.3709   -8.0148  -39.5016
 T4K  C4G   C  CH1   0  -0.122  15.0958   -9.2718  -41.1644
 T4K  N4A   N  N     0  -0.503  16.2363   -9.4054  -42.0321
 T4K  C5G   C  CH1   0   0.007  13.8245   -9.1943  -42.0206
 T4K  C6G   C  CH3   0  -0.690  13.5619  -10.4692  -42.7911
 T4K  O5G   O  O2    0  -0.454  12.6927   -8.9671  -41.1826
 T4K  O3P   O  OH1   0  -0.710  12.0090   -4.7052  -42.5637
 T4K  O4P   O  O     0  -0.674  10.5546   -6.8024  -42.6529
 T4K  OPP   O  O2    0  -0.731  10.6992   -5.3802  -40.5027
 T4K  P     P  P     0   1.442   9.1300   -5.5723  -40.1151
 T4K  O1P   O  OH1   0  -0.602   9.1343   -5.0752  -38.6104
 T4K  O2P   O  O     0  -0.815   8.2032   -4.9479  -41.0697
 T4K  O5    O  O2    0  -0.522   9.0056   -7.1330  -39.8723
 T4K  C5    C  CH2   0  -0.238   8.3529   -8.0412  -40.7685
 T4K  C4    C  CH1   0  -0.018   7.3790   -8.8841  -39.9912
 T4K  O4    O  O2    0  -0.499   8.0700   -9.7079  -39.0627
 T4K  C3    C  CH1   0   0.005   6.3453   -8.0800  -39.1915
 T4K  O3    O  OH1   0  -0.633   5.1128   -8.7522  -39.3133
 T4K  C2    C  CH2   0  -0.508   6.9055   -8.1417  -37.7785
 T4K  C1    C  CH1   0   0.148   7.5652   -9.5139  -37.7633
 T4K  N11   N  NR6   0  -0.559   8.6548   -9.6620  -36.8142
 T4K  C61   C  CR16  0   0.058   9.7699   -8.8667  -36.9257
 T4K  C51   C  CR6   0  -0.203  10.8198   -8.9193  -36.0896
 T4K  C5A   C  CH3   0  -0.672  12.0237   -8.0465  -36.2327
 T4K  C21   C  CR6   0   0.677   8.5609  -10.6237  -35.8323
 T4K  O21   O  O     0  -0.349   7.6145  -11.3721  -35.7065
 T4K  N31   N  NR16  0  -0.582   9.6337  -10.6625  -34.9804
 T4K  C41   C  CR6   0   0.484  10.7749   -9.8805  -35.0038
 T4K  O41   O  O     0  -0.591  11.6386  -10.0230  -34.1599
 T4K  O1G   O  O2    0  -0.541  12.7433   -6.6426  -41.2057
 T4K  H2A1  H  HCH3  0   0.279  19.3911   -8.5323  -46.2067
 T4K  H2A2  H  HCH3  0   0.261  20.3032   -7.6998  -44.9623
 T4K  H2A3  H  HCH3  0   0.219  21.0841   -8.9561  -45.9298
 T4K  HO3L  H  HOH1  0   0.502  17.0811   -8.4881  -43.2733
 T4K  H4A1  H  H     0   0.312  16.8807  -11.1069  -41.0961
 T4K  H6L   H  HCR6  0   0.238  20.8483  -12.5843  -43.3847
 T4K  H5B1  H  HCH2  0   0.263  19.6068  -13.5144  -41.7231
 T4K  H5B2  H  HCH2  0   0.331  18.6466  -12.4647  -40.6884
 T4K  HOP2  H  HOH1  0   0.480  15.7762  -15.3514  -42.8576
 T4K  HOP3  H  HOH1  0   0.501  17.8864  -16.0471  -41.1776
 T4K  H1G   H  HCH1  0   0.263  11.8284   -7.8546  -39.7767
 T4K  H2G   H  HCH1  0   0.241  13.8562   -8.5927  -38.8018
 T4K  HO2G  H  HOH1  0   0.484  14.6001   -6.5326  -38.1762
 T4K  H3G   H  HCH1  0   0.249  15.3865   -7.1493  -41.0143
 T4K  HO3G  H  HOH1  0   0.434  16.3080   -8.7646  -38.8976
 T4K  H4G   H  HCH1  0   0.298  15.0061  -10.1331  -40.4819
 T4K  H5G   H  HCH1  0   0.294  13.9343   -8.3629  -42.7284
 T4K  H6G1  H  HCH3  0   0.218  12.6189  -10.4016  -43.3333
 T4K  H6G2  H  HCH3  0   0.204  14.3502  -10.6361  -43.5236
 T4K  H6G3  H  HCH3  0   0.270  13.5242  -11.3361  -42.1283
 T4K  HO3P  H  HOH1  0   0.493  12.6213   -4.1365  -42.0742
 T4K  HO1P  H  HOH1  0   0.538   9.0508   -4.1181  -38.4944
 T4K  H51   H  HCH2  0   0.259   7.8165   -7.5040  -41.5517
 T4K  H52   H  HCH2  0   0.274   9.1169   -8.6626  -41.2389
 T4K  H4    H  HCH1  0   0.305   6.8617   -9.5145  -40.7242
 T4K  H3    H  HCH1  0   0.215   6.2716   -7.0473  -39.5538
 T4K  HO3   H  HOH1  0   0.468   4.4660   -8.2992  -38.7630
 T4K  H21   H  HCH2  0   0.282   7.6295   -7.3399  -37.6166
 T4K  H22   H  HCH2  0   0.302   6.1377   -8.0494  -37.0110
 T4K  H1    H  HCH1  0   0.223   6.8353  -10.2846  -37.5119
 T4K  H61   H  HCR6  0   0.331   9.7679   -8.1757  -37.7564
 T4K  H5A1  H  HCH3  0   0.210  11.9306   -7.3823  -37.0906
 T4K  H5A2  H  HCH3  0   0.233  12.1705   -7.4272  -35.3469
 T4K  H5A3  H  HCH3  0   0.282  12.9300   -8.6376  -36.3676
 T4K  HN31  H  HNR6  0   0.399   9.5723  -11.3538  -34.2425
 T4K  P2    P  P     0   1.440  11.4380   -5.9737  -41.8198

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
 T4K  N1L  C2L   aromatic  1.316  0.020  1.316
 T4K  N1L  C6L   aromatic  1.331  0.020  1.331
 T4K  C2L  C2A   single    1.496  0.020  1.496
 T4K  C2L  C3L   aromatic  1.412  0.020  1.412
 T4K  C2A  H2A1  single    0.970  0.020  1.090
 T4K  C2A  H2A2  single    0.970  0.020  1.090
 T4K  C2A  H2A3  single    0.970  0.020  1.090
 T4K  C3L  O3L   single    1.324  0.020  1.324
 T4K  C3L  C4L   aromatic  1.407  0.020  1.407
 T4K  O3L  HO3L  single    0.850  0.020  0.980
 T4K  C4L  C5L   aromatic  1.410  0.020  1.410
 T4K  C4L  C4A   single    1.471  0.020  1.471
 T4K  C4A  N4A   double    1.273  0.020  1.273
 T4K  C4A  H4A1  single    0.930  0.020  1.080
 T4K  C5L  C6L   aromatic  1.378  0.020  1.378
 T4K  C5L  C5B   single    1.498  0.020  1.498
 T4K  C6L  H6L   single    0.930  0.020  1.080
 T4K  C5B  OP4   single    1.440  0.020  1.440
 T4K  C5B  H5B1  single    0.970  0.020  1.090
 T4K  C5B  H5B2  single    0.970  0.020  1.090
 T4K  OP4  PL    single    1.603  0.020  1.603
 T4K  PL   OP1   double    1.473  0.020  1.473
 T4K  PL   OP2   single    1.590  0.020  1.590
 T4K  PL   OP3   single    1.596  0.020  1.596
 T4K  OP2  HOP2  single    0.850  0.020  0.980
 T4K  OP3  HOP3  single    0.850  0.020  0.980
 T4K  C1G  O5G   single    1.376  0.020  1.376
 T4K  C1G  O1G   single    1.435  0.020  1.435
 T4K  C1G  C2G   single    1.521  0.020  1.521
 T4K  C1G  H1G   single    0.970  0.020  1.090
 T4K  C2G  C3G   single    1.530  0.020  1.530
 T4K  C2G  O2G   single    1.400  0.020  1.400
 T4K  C2G  H2G   single    0.970  0.020  1.090
 T4K  O2G  HO2G  single    0.850  0.020  0.980
 T4K  C3G  C4G   single    1.534  0.020  1.534
 T4K  C3G  O3G   single    1.404  0.020  1.404
 T4K  C3G  H3G   single    0.970  0.020  1.090
 T4K  O3G  HO3G  single    0.850  0.020  0.980
 T4K  C4G  N4A   single    1.439  0.020  1.439
 T4K  C4G  C5G   single    1.535  0.020  1.535
 T4K  C4G  H4G   single    0.970  0.020  1.090
 T4K  C5G  C6G   single    1.513  0.020  1.513
 T4K  C5G  O5G   single    1.426  0.020  1.426
 T4K  C5G  H5G   single    0.970  0.020  1.090
 T4K  C6G  H6G1  single    0.970  0.020  1.090
 T4K  C6G  H6G2  single    0.970  0.020  1.090
 T4K  C6G  H6G3  single    0.970  0.020  1.090
 T4K  P2   O4P   double    1.470  0.020  1.470
 T4K  P2   O1G   single    1.590  0.020  1.590
 T4K  P2   O3P   single    1.577  0.020  1.577
 T4K  P2   OPP   single    1.623  0.020  1.623
 T4K  O3P  HO3P  single    0.850  0.020  0.980
 T4K  OPP  P     single    1.628  0.020  1.628
 T4K  P    O2P   double    1.470  0.020  1.470
 T4K  P    O5    single    1.584  0.020  1.584
 T4K  P    O1P   single    1.585  0.020  1.585
 T4K  O1P  HO1P  single    0.850  0.020  0.980
 T4K  O5   C5    single    1.433  0.020  1.433
 T4K  C5   C4    single    1.504  0.020  1.504
 T4K  C5   H51   single    0.970  0.020  1.090
 T4K  C5   H52   single    0.970  0.020  1.090
 T4K  C4   C3    single    1.535  0.020  1.535
 T4K  C4   O4    single    1.421  0.020  1.421
 T4K  C4   H4    single    0.970  0.020  1.090
 T4K  O4   C1    single    1.407  0.020  1.407
 T4K  C3   O3    single    1.409  0.020  1.409
 T4K  C3   C2    single    1.521  0.020  1.521
 T4K  C3   H3    single    0.970  0.020  1.090
 T4K  O3   HO3   single    0.850  0.020  0.980
 T4K  C2   C1    single    1.523  0.020  1.523
 T4K  C2   H21   single    0.970  0.020  1.090
 T4K  C2   H22   single    0.970  0.020  1.090
 T4K  C1   N11   single    1.453  0.020  1.453
 T4K  C1   H1    single    0.970  0.020  1.090
 T4K  N11  C61   single    1.374  0.020  1.374
 T4K  N11  C21   single    1.378  0.020  1.378
 T4K  C61  C51   double    1.343  0.020  1.343
 T4K  C61  H61   single    0.930  0.020  1.080
 T4K  C51  C5A   single    1.494  0.020  1.494
 T4K  C51  C41   single    1.451  0.020  1.451
 T4K  C5A  H5A1  single    0.970  0.020  1.090
 T4K  C5A  H5A2  single    0.970  0.020  1.090
 T4K  C5A  H5A3  single    0.970  0.020  1.090
 T4K  C21  O21   double    1.213  0.020  1.213
 T4K  C21  N31   single    1.370  0.020  1.370
 T4K  N31  C41   single    1.384  0.020  1.384
 T4K  N31  HN31  single    0.860  0.020  1.020
 T4K  C41  O41   double    1.216  0.020  1.216

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
 T4K  C6L   N1L  C2L   119.82  3.000
 T4K  C3L   C2L  C2A   119.98  3.000
 T4K  C3L   C2L  N1L   121.42  3.000
 T4K  C2A   C2L  N1L   118.60  3.000
 T4K  H2A3  C2A  H2A2  108.40  3.000
 T4K  H2A3  C2A  H2A1  108.38  3.000
 T4K  H2A2  C2A  H2A1  106.91  3.000
 T4K  H2A3  C2A  C2L   109.98  3.000
 T4K  H2A2  C2A  C2L   111.56  3.000
 T4K  H2A1  C2A  C2L   111.48  3.000
 T4K  C4L   C3L  O3L   123.44  3.000
 T4K  C4L   C3L  C2L   119.24  3.000
 T4K  O3L   C3L  C2L   117.31  3.000
 T4K  HO3L  O3L  C3L   107.31  3.000
 T4K  C5L   C4L  C4A   121.42  3.000
 T4K  C4A   C4L  C3L   121.03  3.000
 T4K  C5L   C4L  C3L   117.53  3.000
 T4K  H4A1  C4A  N4A   119.98  3.000
 T4K  H4A1  C4A  C4L   118.23  3.000
 T4K  N4A   C4A  C4L   121.77  3.000
 T4K  C5B   C5L  C6L   118.94  3.000
 T4K  C5B   C5L  C4L   122.75  3.000
 T4K  C6L   C5L  C4L   118.31  3.000
 T4K  H6L   C6L  C5L   120.06  3.000
 T4K  H6L   C6L  N1L   116.28  3.000
 T4K  C5L   C6L  N1L   123.66  3.000
 T4K  H5B2  C5B  H5B1  107.28  3.000
 T4K  H5B2  C5B  OP4   111.19  3.000
 T4K  H5B1  C5B  OP4   108.58  3.000
 T4K  H5B2  C5B  C5L   111.15  3.000
 T4K  H5B1  C5B  C5L   109.81  3.000
 T4K  OP4   C5B  C5L   108.80  3.000
 T4K  PL    OP4  C5B   120.71  3.000
 T4K  OP3   PL   OP2   109.19  3.000
 T4K  OP3   PL   OP1   110.20  3.000
 T4K  OP2   PL   OP1   112.41  3.000
 T4K  OP3   PL   OP4   106.65  3.000
 T4K  OP2   PL   OP4   101.84  3.000
 T4K  OP1   PL   OP4   116.06  3.000
 T4K  HOP2  OP2  PL    116.97  3.000
 T4K  HOP3  OP3  PL    116.75  3.000
 T4K  H1G   C1G  O1G   110.33  3.000
 T4K  H1G   C1G  O5G   106.78  3.000
 T4K  O1G   C1G  O5G   111.58  3.000
 T4K  H1G   C1G  C2G   109.50  3.000
 T4K  O1G   C1G  C2G   106.04  3.000
 T4K  O5G   C1G  C2G   112.65  3.000
 T4K  H2G   C2G  C3G   108.20  3.000
 T4K  H2G   C2G  O2G   111.45  3.000
 T4K  C3G   C2G  O2G   112.83  3.000
 T4K  H2G   C2G  C1G   105.53  3.000
 T4K  O2G   C2G  C1G   107.25  3.000
 T4K  C3G   C2G  C1G   111.37  3.000
 T4K  HO2G  O2G  C2G   108.37  3.000
 T4K  H3G   C3G  C4G   108.38  3.000
 T4K  H3G   C3G  O3G   105.78  3.000
 T4K  C4G   C3G  O3G   112.46  3.000
 T4K  H3G   C3G  C2G   109.20  3.000
 T4K  O3G   C3G  C2G   111.32  3.000
 T4K  C4G   C3G  C2G   109.55  3.000
 T4K  HO3G  O3G  C3G   109.26  3.000
 T4K  H4G   C4G  C5G   108.50  3.000
 T4K  H4G   C4G  N4A   111.42  3.000
 T4K  C5G   C4G  N4A   108.95  3.000
 T4K  H4G   C4G  C3G   108.84  3.000
 T4K  C5G   C4G  C3G   109.75  3.000
 T4K  N4A   C4G  C3G   109.36  3.000
 T4K  C4G   N4A  C4A   120.31  3.000
 T4K  H5G   C5G  O5G   109.73  3.000
 T4K  H5G   C5G  C6G   109.11  3.000
 T4K  O5G   C5G  C6G   107.20  3.000
 T4K  H5G   C5G  C4G   108.37  3.000
 T4K  O5G   C5G  C4G   109.73  3.000
 T4K  C6G   C5G  C4G   112.67  3.000
 T4K  H6G3  C6G  H6G2  108.15  3.000
 T4K  H6G3  C6G  H6G1  108.74  3.000
 T4K  H6G2  C6G  H6G1  107.53  3.000
 T4K  H6G3  C6G  C5G   111.47  3.000
 T4K  H6G2  C6G  C5G   110.25  3.000
 T4K  H6G1  C6G  C5G   110.57  3.000
 T4K  C5G   O5G  C1G   116.43  3.000
 T4K  HO3P  O3P  P2    117.57  3.000
 T4K  P     OPP  P2    126.09  3.000
 T4K  O5    P    O2P   117.94  3.000
 T4K  O5    P    O1P    99.42  3.000
 T4K  O2P   P    O1P   119.02  3.000
 T4K  O1P   P    OPP   100.75  3.000
 T4K  O5    P    OPP   103.21  3.000
 T4K  O2P   P    OPP   113.78  3.000
 T4K  HO1P  O1P  P     115.08  3.000
 T4K  C5    O5   P     124.34  3.000
 T4K  H52   C5   H51   108.38  3.000
 T4K  H52   C5   C4    110.91  3.000
 T4K  H51   C5   C4    109.19  3.000
 T4K  H52   C5   O5    108.15  3.000
 T4K  H51   C5   O5    111.15  3.000
 T4K  C4    C5   O5    109.07  3.000
 T4K  H4    C4   C3    109.38  3.000
 T4K  H4    C4   O4    109.45  3.000
 T4K  C3    C4   O4    106.91  3.000
 T4K  H4    C4   C5    106.39  3.000
 T4K  O4    C4   C5    110.35  3.000
 T4K  C3    C4   C5    114.32  3.000
 T4K  C1    O4   C4    110.43  3.000
 T4K  H3    C3   C2    111.70  3.000
 T4K  H3    C3   O3    111.22  3.000
 T4K  C2    C3   O3    112.52  3.000
 T4K  H3    C3   C4    111.50  3.000
 T4K  C2    C3   C4    102.40  3.000
 T4K  O3    C3   C4    107.11  3.000
 T4K  HO3   O3   C3    108.29  3.000
 T4K  H22   C2   H21   107.49  3.000
 T4K  H22   C2   C1    112.00  3.000
 T4K  H21   C2   C1    111.89  3.000
 T4K  H22   C2   C3    113.04  3.000
 T4K  H21   C2   C3    110.61  3.000
 T4K  C1    C2   C3    101.85  3.000
 T4K  H1    C1   N11   106.22  3.000
 T4K  H1    C1   C2    110.43  3.000
 T4K  N11   C1   C2    115.05  3.000
 T4K  H1    C1   O4    110.82  3.000
 T4K  N11   C1   O4    108.67  3.000
 T4K  C2    C1   O4    105.69  3.000
 T4K  C21   N11  C61   121.14  3.000
 T4K  C21   N11  C1    119.06  3.000
 T4K  C61   N11  C1    119.78  3.000
 T4K  H61   C61  C51   120.33  3.000
 T4K  H61   C61  N11   115.53  3.000
 T4K  C51   C61  N11   124.14  3.000
 T4K  C41   C51  C5A   118.93  3.000
 T4K  C41   C51  C61   117.88  3.000
 T4K  C5A   C51  C61   123.19  3.000
 T4K  H5A3  C5A  H5A2  107.24  3.000
 T4K  H5A3  C5A  H5A1  107.72  3.000
 T4K  H5A2  C5A  H5A1  107.75  3.000
 T4K  H5A3  C5A  C51   111.40  3.000
 T4K  H5A2  C5A  C51   111.25  3.000
 T4K  H5A1  C5A  C51   111.28  3.000
 T4K  N31   C21  O21   121.92  3.000
 T4K  N31   C21  N11   114.17  3.000
 T4K  O21   C21  N11   123.90  3.000
 T4K  HN31  N31  C41   116.61  3.000
 T4K  HN31  N31  C21   115.13  3.000
 T4K  C41   N31  C21   128.25  3.000
 T4K  O41   C41  N31   120.52  3.000
 T4K  O41   C41  C51   125.11  3.000
 T4K  N31   C41  C51   114.37  3.000
 T4K  P2    O1G  C1G   123.64  3.000
 T4K  O1G   P2   OPP   102.37  3.000
 T4K  OPP   P2   O4P   113.11  3.000
 T4K  O1G   P2   O4P   118.36  3.000
 T4K  OPP   P2   O3P   104.68  3.000
 T4K  O1G   P2   O3P   102.90  3.000
 T4K  O4P   P2   O3P   113.80  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
 T4K  CONST_01  C4L   C3L  C2L  N1L     0.00   0.0  0
 T4K  CONST_02  C4L   C5L  C6L  N1L     0.00   0.0  0
 T4K  CONST_03  C5L   C6L  N1L  C2L     0.00   0.0  0
 T4K  CONST_04  C5L   C4L  C3L  C2L     0.00   0.0  0
 T4K  CONST_05  C6L   N1L  C2L  C3L     0.00   0.0  0
 T4K  CONST_06  C6L   C5L  C4L  C3L     0.00   0.0  0
 T4K  CONST_07  N31   C21  N11  C1    180.00   0.0  0
 T4K  CONST_08  C41   N31  C21  N11     0.00   0.0  0
 T4K  CONST_09  N31   C21  N11  C61     0.00   0.0  0
 T4K  CONST_10  C21   N31  C41  C51     0.00   0.0  0
 T4K  CONST_11  O3L   C3L  C2L  N1L   180.00   0.0  0
 T4K  CONST_12  C5B   C5L  C6L  N1L   180.00   0.0  0
 T4K  CONST_13  C4A   C4L  C3L  C2L   180.00   0.0  0
 T4K  CONST_14  C6L   N1L  C2L  C2A   180.00   0.0  0
 T4K  CONST_15  C4L   C3L  C2L  C2A   180.00   0.0  0
 T4K  CONST_16  C5B   C5L  C4L  C3L   180.00   0.0  0
 T4K  CONST_17  C5L   C4L  C3L  O3L   180.00   0.0  0
 T4K  CONST_18  C6L   C5L  C4L  C4A   180.00   0.0  0
 T4K  CONST_19  O21   C21  N11  C1      0.00   0.0  0
 T4K  CONST_20  O21   C21  N11  C61   180.00   0.0  0
 T4K  CONST_21  O41   C41  N31  C21   180.00   0.0  0
 T4K  CONST_22  C41   N31  C21  O21   180.00   0.0  0
 T4K  CONST_23  H6L   C6L  N1L  C2L   180.00   0.0  0
 T4K  CONST_24  H6L   C6L  C5L  C4L   180.00   0.0  0
 T4K  CONST_25  HN31  N31  C21  N11   180.00   0.0  0
 T4K  CONST_26  HN31  N31  C41  C51   180.00   0.0  0
 T4K  CONST_27  C4G   N4A  C4A  C4L   180.00   0.0  0
 T4K  CONST_28  HN31  N31  C21  O21     0.00   0.0  0
 T4K  CONST_29  HN31  N31  C41  O41     0.00   0.0  0
 T4K  CONST_30  H4A1  C4A  N4A  C4G     0.00   0.0  0
 T4K  Var_01    C5A   C51  C61  N11   179.84  30.0  1
 T4K  Var_02    N31   C41  C51  C5A  -178.41  30.0  1
 T4K  Var_03    H61   C61  N11  C1     -1.36  30.0  1
 T4K  Var_04    H61   C61  N11  C21   177.17  30.0  1
 T4K  Var_05    H61   C61  C51  C41  -179.11  30.0  1
 T4K  Var_06    N4A   C4A  C4L  C3L     5.88  30.0  2
 T4K  Var_07    OP4   C5B  C5L  C4L    67.46  30.0  2
 T4K  Var_08    N4A   C4A  C4L  C5L  -175.73  30.0  2
 T4K  Var_09    OP4   C5B  C5L  C6L  -111.59  30.0  2
 T4K  Var_10    O41   C41  C51  C5A     1.77  30.0  1
 T4K  Var_11    H2A1  C2A  C2L  N1L   119.98  30.0  2
 T4K  Var_12    H2A2  C2A  C2L  N1L  -120.58  30.0  2
 T4K  Var_13    H2A3  C2A  C2L  N1L    -0.26  30.0  2
 T4K  Var_14    H2A1  C2A  C2L  C3L   -60.11  30.0  2
 T4K  Var_15    H2A2  C2A  C2L  C3L    59.34  30.0  2
 T4K  Var_16    H2A3  C2A  C2L  C3L   179.65  30.0  2
 T4K  Var_17    H4A1  C4A  C4L  C3L  -172.39  30.0  2
 T4K  Var_18    H5B1  C5B  C5L  C4L  -173.84  30.0  2
 T4K  Var_19    H5B2  C5B  C5L  C4L   -55.30  30.0  2
 T4K  Var_20    H4A1  C4A  C4L  C5L     6.00  30.0  2
 T4K  Var_21    H5B1  C5B  C5L  C6L     7.11  30.0  2
 T4K  Var_22    H5B2  C5B  C5L  C6L   125.66  30.0  2
 T4K  Var_23    H5A1  C5A  C51  C61    -0.16  30.0  3
 T4K  Var_24    H5A2  C5A  C51  C61   120.01  30.0  3
 T4K  Var_25    H5A3  C5A  C51  C61  -120.39  30.0  3
 T4K  Var_26    H61   C61  C51  C5A     0.47  30.0  1
 T4K  Var_27    H5A1  C5A  C51  C41   179.41  30.0  3
 T4K  Var_28    H5A2  C5A  C51  C41   -60.41  30.0  3
 T4K  Var_29    H5A3  C5A  C51  C41    59.19  30.0  3
 T4K  Var_30    PL    OP4  C5B  C5L  -150.07  30.0  3
 T4K  Var_31    O4P   P2   O1G  C1G   -54.84  30.0  1
 T4K  Var_32    O3P   P2   O1G  C1G   178.70  30.0  1
 T4K  Var_33    OPP   P2   O1G  C1G    70.26  30.0  1
 T4K  Var_34    C4    C5   O5   P    -129.62  30.0  3
 T4K  Var_35    OP1   PL   OP4  C5B    56.65  30.0  3
 T4K  Var_36    OP2   PL   OP4  C5B   179.06  30.0  3
 T4K  Var_37    OP3   PL   OP4  C5B   -66.53  30.0  3
 T4K  Var_38    O2P   P    OPP  P2    -64.17  30.0  3
 T4K  Var_39    O5    P    OPP  P2     64.83  30.0  3
 T4K  Var_40    O1P   P    OPP  P2    167.28  30.0  3
 T4K  Var_41    P     OPP  P2   O3P   121.36  30.0  3
 T4K  Var_42    P     OPP  P2   O4P    -3.08  30.0  3
 T4K  Var_43    C5    O5   P    OPP  -107.08  30.0  3
 T4K  Var_44    O1G   P2   OPP  P    -131.56  30.0  2
 T4K  Var_45    C5    O5   P    O1P   149.45  30.0  3
 T4K  Var_46    C5    O5   P    O2P    19.31  30.0  3
 T4K  Var_47    H5B1  C5B  OP4  PL     90.46  30.0  2
 T4K  Var_48    H5B2  C5B  OP4  PL    -27.33  30.0  2
 T4K  Var_49    H51   C5   O5   P      -9.19  30.0  3
 T4K  Var_50    H52   C5   O5   P     109.67  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
 T4K  chir_01  C1G  O5G  O1G  C2G  positiv
 T4K  chir_02  C2G  O2G  C1G  C3G  negativ
 T4K  chir_03  C3G  O3G  C2G  C4G  positiv
 T4K  chir_04  C4G  N4A  C5G  C3G  positiv
 T4K  chir_05  C5G  O5G  C4G  C6G  negativ
 T4K  chir_08  C4   C5   C3   O4   positiv
 T4K  chir_09  C3   O3   C2   C4   negativ
 T4K  chir_10  C1   O4   N11  C2   negativ
 T4K  chir_11  P    O2P  O5   O1P  both
 T4K  chir_12  P2   O3P  O1G  O4P  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
 T4K  plan-1  N1L   0.020
 T4K  plan-1  C2L   0.020
 T4K  plan-1  C2A   0.020
 T4K  plan-1  C3L   0.020
 T4K  plan-1  O3L   0.020
 T4K  plan-1  C4L   0.020
 T4K  plan-1  C4A   0.020
 T4K  plan-1  C5L   0.020
 T4K  plan-1  C6L   0.020
 T4K  plan-1  C5B   0.020
 T4K  plan-1  H6L   0.020
 T4K  plan-2  C1    0.020
 T4K  plan-2  N11   0.020
 T4K  plan-2  C61   0.020
 T4K  plan-2  C51   0.020
 T4K  plan-2  C21   0.020
 T4K  plan-2  O21   0.020
 T4K  plan-2  N31   0.020
 T4K  plan-2  C41   0.020
 T4K  plan-2  O41   0.020
 T4K  plan-2  HN31  0.020
 T4K  plan-3  C4L   0.020
 T4K  plan-3  C4A   0.020
 T4K  plan-3  C4G   0.020
 T4K  plan-3  N4A   0.020
 T4K  plan-3  H4A1  0.020

