# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Mon Aug  8 01:30:37 2022
#   Inital geometry file: a 193 line input string
#   Ligand name: methyl 6-[5-[[~{N}-[[(2~{R},3~{S},4~{R},5~{R})-5-(6-aminopurin-9-yl)-3,4-bis(oxidanyl)oxolan-2-yl]methyl]carbamimidoyl]amino]pentylcarbamoylamino]-4-oxidanyl-naphthalene-2-carboxylate
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: COC(=O)c1cc(O)c2cc(NC(=O)NCCCCCNC(=N)NC[C@H]3O[C@H]([C@H](O)[C@@H]3O)n4cnc5c(N)ncnc45)ccc2c1
#
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
 LSK  LSK  "methyl 6-[5-[[~{N}-[[(2~{R},3~{S},4~{R},5~{R})-5-(6-aminopurin-9-yl)-3,4-bis(oxidanyl)oxolan-2-yl]methyl]carbamimidoyl]amino]pentylcarbamoylamino]-4-oxidanyl-naphthalene-2-carboxylate"  ligand  82  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 PERFECT
;

data_comp_LSK
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
 LSK  C20  C  CR15  0  -0.042   -2.2941  -0.9193   7.5052
 LSK  C19  C  CR15  0   0.002   -1.7875  -1.0138   8.9674
 LSK  C18  C  CH2   0  -0.281   -0.3558  -0.5801   9.1934
 LSK  C17  C  C     0   0.581    1.2275   1.0963   8.4069
 LSK  C21  C  CR15  0  -0.009   -3.3526   0.1805   7.5961
 LSK  C16  C  CH2   0  -0.436   -1.2269   4.7998   6.4344
 LSK  C4   C  CR66  0   0.036   -9.0362   2.1915   7.9020
 LSK  C14  C  CH2   0  -0.277   -3.3656   4.6456   5.0835
 LSK  C15  C  CH2   0  -0.451   -2.4020   3.9250   6.0197
 LSK  C3   C  CR6   0   0.331   -9.4785   2.7197   9.1490
 LSK  C8   C  CR6   0   0.392   -7.5056   2.2175   6.0328
 LSK  N9   N  N     0  -0.451   -7.8354   1.0106  11.9892
 LSK  C2   C  CR16  0  -0.399  -10.5036   2.1191   9.8301
 LSK  N7   N  N     0  -0.444   -5.2176   3.0246  10.3544
 LSK  C5   C  CR66  0   0.128   -9.7118   1.0688   7.3697
 LSK  C10  C  CR16  0  -0.298   -9.2658   0.5573   6.1286
 LSK  C13  C  C     0   0.740   -5.5162   3.6610   5.6475
 LSK  C6   C  CR16  0  -0.371  -10.7756   0.4760   8.0781
 LSK  C1   C  CR6   0  -0.084  -11.1572   0.9848   9.2955
 LSK  C11  C  C     0   0.595  -12.2553   0.3864  10.0915
 LSK  C12  C  CH3   0  -0.421  -13.9012  -1.2934  10.1643
 LSK  C22  C  CR15  0   0.181   -3.8538  -0.0495   9.0243
 LSK  C23  C  CR15  0   0.113   -4.3719   2.3472   9.6387
 LSK  C24  C  CR56  0   0.026   -6.0902   2.0823  10.8402
 LSK  C25  C  CR6   0   0.429   -7.2035   2.1431  11.6897
 LSK  C26  C  CR16  0   0.046   -7.3970  -0.1349  11.4735
 LSK  C27  C  CR56  0   0.495   -5.7416   0.8162  10.3895
 LSK  C28  C  CH2   0  -0.434   -0.3030   4.1345   7.4496
 LSK  C29  C  CH2   0  -0.298    0.3973   2.9004   6.8929
 LSK  C7   C  CR16  0  -0.381   -7.9368   2.7557   7.2257
 LSK  C9   C  CR16  0  -0.340   -8.2026   1.1097   5.4808
 LSK  N1   N  NH1   0  -0.806   -6.4050   2.6620   5.3101
 LSK  N10  N  N     0  -0.442   -6.3627  -0.3208  10.6724
 LSK  N2   N  NH1   0  -0.674   -4.5240   3.8458   4.7439
 LSK  N3   N  NH1   0  -0.660    1.3613   2.3240   7.8124
 LSK  N4   N  NH1   0  -0.658   -0.0775   0.7128   8.6219
 LSK  N5   N  N     0  -0.719    2.1933   0.3271   8.7578
 LSK  N6   N  NR5   0  -0.557   -4.6350   1.0017   9.6070
 LSK  N8   N  NH2   0  -0.843   -7.7028   3.3100  12.1753
 LSK  O2   O  O2    0  -0.457  -12.8367  -0.6357   9.4810
 LSK  O3   O  O     0  -0.444  -12.5891   0.7846  11.1823
 LSK  O4   O  O     0  -0.506   -5.6172   4.3293   6.6652
 LSK  O5   O  OH1   0  -0.662   -2.9231  -2.1014   7.0807
 LSK  O6   O  OH1   0  -0.647   -4.3232   0.0747   6.6056
 LSK  O7   O  O     0  -0.489   -2.6716  -0.2133   9.7588
 LSK  H1   H  HCR5  0   0.247   -1.4833  -0.6347   6.8255
 LSK  H2   H  HCR5  0   0.250   -1.8678  -2.0582   9.2945
 LSK  H3   H  HCH2  0   0.234   -0.1284  -0.6295  10.2654
 LSK  H4   H  HCH2  0   0.248    0.2896  -1.3140   8.7112
 LSK  H5   H  HCR5  0   0.247   -2.8283   1.1458   7.5604
 LSK  H6   H  HCH2  0   0.217   -0.6490   5.0905   5.5500
 LSK  H7   H  HCH2  0   0.228   -1.6108   5.7300   6.8633
 LSK  H8   H  HCH2  0   0.247   -2.8625   4.9037   4.1506
 LSK  H9   H  HCH2  0   0.238   -3.6967   5.5838   5.5299
 LSK  H10  H  HCH2  0   0.232   -2.9437   3.6078   6.9157
 LSK  H11  H  HCH2  0   0.225   -2.0559   3.0127   5.5261
 LSK  H12  H  HCR6  0   0.265  -10.8238   2.5240  10.7822
 LSK  H13  H  HCR6  0   0.262   -9.7767  -0.2943   5.6965
 LSK  H14  H  HCR6  0   0.258  -11.2683  -0.3854   7.6472
 LSK  H15  H  HOH1  0   0.479   -8.8042   3.8378  10.5639
 LSK  H16  H  HCH3  0   0.252  -14.2363  -2.0853   9.5009
 LSK  H17  H  HCH3  0   0.238  -13.5628  -1.7294  11.1043
 LSK  H18  H  HCH3  0   0.238  -14.7296  -0.6133  10.3618
 LSK  H19  H  HCR5  0   0.256   -4.4819  -0.9485   9.0533
 LSK  H20  H  HCR5  0   0.308   -3.5313   2.7728   9.1100
 LSK  H21  H  HCR6  0   0.257   -7.9568  -1.0208  11.7513
 LSK  H22  H  HCH2  0   0.229    0.4553   4.8518   7.7749
 LSK  H23  H  HCH2  0   0.220   -0.8728   3.8601   8.3443
 LSK  H24  H  HCH2  0   0.243   -0.3315   2.1358   6.6233
 LSK  H25  H  HCH2  0   0.239    0.9169   3.1704   5.9692
 LSK  H26  H  HCR6  0   0.283   -7.4244   3.5951   7.6605
 LSK  H27  H  HCR6  0   0.274   -7.8750   0.6889   4.5372
 LSK  H28  H  HNH1  0   0.413   -6.2484   2.1803   4.4373
 LSK  H29  H  HNH1  0   0.396   -4.4044   3.1813   3.9955
 LSK  H30  H  HNH1  0   0.382    2.3142   2.6208   7.6804
 LSK  H31  H  HNH1  0   0.388   -0.7062   1.4510   8.9016
 LSK  H32  H  H     0   0.314    3.0772   0.6822   8.4103
 LSK  H33  H  HNH2  0   0.404   -8.3159   3.2290  12.9732
 LSK  H34  H  HNH2  0   0.410   -7.0742   4.0984  12.2185
 LSK  H35  H  HOH1  0   0.455   -2.2504  -2.7823   6.9810
 LSK  H36  H  HOH1  0   0.461   -4.8411   0.8856   6.5954
 LSK  O1   O  OH1   0  -0.648   -8.8442   3.8213   9.5911

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
 LSK  O4   C13  double    1.222  0.020  1.222
 LSK  C13  N1   single    1.379  0.020  1.379
 LSK  C13  N2   single    1.355  0.020  1.355
 LSK  N1   C8   single    1.390  0.020  1.390
 LSK  C9   C8   aromatic  1.420  0.020  1.420
 LSK  C9   C10  aromatic  1.362  0.020  1.362
 LSK  N2   C14  single    1.448  0.020  1.448
 LSK  C14  C15  single    1.525  0.020  1.525
 LSK  C8   C7   aromatic  1.378  0.020  1.378
 LSK  C10  C5   aromatic  1.415  0.020  1.415
 LSK  O6   C21  single    1.391  0.020  1.391
 LSK  O5   C20  single    1.405  0.020  1.405
 LSK  C15  C16  single    1.523  0.020  1.523
 LSK  C7   C4   aromatic  1.409  0.020  1.409
 LSK  C16  C28  single    1.525  0.020  1.525
 LSK  C5   C4   aromatic  1.414  0.020  1.414
 LSK  C5   C6   aromatic  1.409  0.020  1.409
 LSK  C20  C21  single    1.529  0.020  1.529
 LSK  C20  C19  single    1.550  0.020  1.550
 LSK  C21  C22  single    1.531  0.020  1.531
 LSK  C4   C3   aromatic  1.425  0.020  1.425
 LSK  C6   C1   aromatic  1.374  0.020  1.374
 LSK  C28  C29  single    1.524  0.020  1.524
 LSK  C29  N3   single    1.452  0.020  1.452
 LSK  C22  N6   single    1.433  0.020  1.433
 LSK  C22  O7   single    1.401  0.020  1.401
 LSK  C19  C18  single    1.513  0.020  1.513
 LSK  C19  O7   single    1.431  0.020  1.431
 LSK  N4   C18  single    1.441  0.020  1.441
 LSK  N4   C17  single    1.377  0.020  1.377
 LSK  C3   O1   single    1.346  0.020  1.346
 LSK  C3   C2   aromatic  1.369  0.020  1.369
 LSK  N6   C23  aromatic  1.371  0.020  1.371
 LSK  N6   C27  aromatic  1.368  0.020  1.368
 LSK  C23  N7   aromatic  1.299  0.020  1.299
 LSK  C17  N3   single    1.371  0.020  1.371
 LSK  C17  N5   double    1.284  0.020  1.284
 LSK  C1   C2   aromatic  1.414  0.020  1.414
 LSK  C1   C11  single    1.482  0.020  1.482
 LSK  O2   C11  single    1.325  0.020  1.325
 LSK  O2   C12  single    1.426  0.020  1.426
 LSK  C27  N10  aromatic  1.326  0.020  1.326
 LSK  C27  C24  aromatic  1.388  0.020  1.388
 LSK  N7   C24  aromatic  1.373  0.020  1.373
 LSK  N10  C26  aromatic  1.321  0.020  1.321
 LSK  C11  O3   double    1.208  0.020  1.208
 LSK  C24  C25  aromatic  1.402  0.020  1.402
 LSK  C26  N9   aromatic  1.331  0.020  1.331
 LSK  C25  N9   aromatic  1.331  0.020  1.331
 LSK  C25  N8   single    1.359  0.020  1.359
 LSK  C20  H1   single    0.970  0.020  1.090
 LSK  C19  H2   single    0.970  0.020  1.090
 LSK  C18  H3   single    0.970  0.020  1.090
 LSK  C18  H4   single    0.970  0.020  1.090
 LSK  C21  H5   single    0.970  0.020  1.090
 LSK  C16  H6   single    0.970  0.020  1.090
 LSK  C16  H7   single    0.970  0.020  1.090
 LSK  C14  H8   single    0.970  0.020  1.090
 LSK  C14  H9   single    0.970  0.020  1.090
 LSK  C15  H10  single    0.970  0.020  1.090
 LSK  C15  H11  single    0.970  0.020  1.090
 LSK  C2   H12  single    0.930  0.020  1.080
 LSK  C10  H13  single    0.930  0.020  1.080
 LSK  C6   H14  single    0.930  0.020  1.080
 LSK  O1   H15  single    0.850  0.020  0.980
 LSK  C12  H16  single    0.970  0.020  1.090
 LSK  C12  H17  single    0.970  0.020  1.090
 LSK  C12  H18  single    0.970  0.020  1.090
 LSK  C22  H19  single    0.970  0.020  1.090
 LSK  C23  H20  single    0.930  0.020  1.080
 LSK  C26  H21  single    0.930  0.020  1.080
 LSK  C28  H22  single    0.970  0.020  1.090
 LSK  C28  H23  single    0.970  0.020  1.090
 LSK  C29  H24  single    0.970  0.020  1.090
 LSK  C29  H25  single    0.970  0.020  1.090
 LSK  C7   H26  single    0.930  0.020  1.080
 LSK  C9   H27  single    0.930  0.020  1.080
 LSK  N1   H28  single    0.860  0.020  1.020
 LSK  N2   H29  single    0.890  0.020  1.040
 LSK  N3   H30  single    0.890  0.020  1.040
 LSK  N4   H31  single    0.890  0.020  1.040
 LSK  N5   H32  single    0.890  0.020  1.040
 LSK  N8   H33  single    0.890  0.020  1.040
 LSK  N8   H34  single    0.890  0.020  1.040
 LSK  O5   H35  single    0.850  0.020  0.980
 LSK  O6   H36  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
 LSK  H1   C20  O5   111.26  3.000
 LSK  H1   C20  C21  111.25  3.000
 LSK  O5   C20  C21  108.25  3.000
 LSK  H1   C20  C19  111.05  3.000
 LSK  C21  C20  C19  102.36  3.000
 LSK  O5   C20  C19  112.33  3.000
 LSK  H2   C19  O7   108.80  3.000
 LSK  H2   C19  C18  107.31  3.000
 LSK  O7   C19  C18  109.97  3.000
 LSK  H2   C19  C20  108.38  3.000
 LSK  O7   C19  C20  106.59  3.000
 LSK  C18  C19  C20  115.63  3.000
 LSK  H4   C18  H3   106.21  3.000
 LSK  H4   C18  N4   108.33  3.000
 LSK  H3   C18  N4   112.83  3.000
 LSK  H4   C18  C19  107.54  3.000
 LSK  H3   C18  C19  109.23  3.000
 LSK  N4   C18  C19  112.39  3.000
 LSK  N5   C17  N4   120.23  3.000
 LSK  N5   C17  N3   125.58  3.000
 LSK  N4   C17  N3   114.19  3.000
 LSK  H5   C21  O6   112.13  3.000
 LSK  H5   C21  C22  108.56  3.000
 LSK  O6   C21  C22  115.12  3.000
 LSK  H5   C21  C20  107.43  3.000
 LSK  C22  C21  C20  100.02  3.000
 LSK  O6   C21  C20  112.71  3.000
 LSK  H7   C16  H6   106.02  3.000
 LSK  H7   C16  C28  108.81  3.000
 LSK  H6   C16  C28  109.48  3.000
 LSK  H7   C16  C15  108.94  3.000
 LSK  H6   C16  C15  109.86  3.000
 LSK  C28  C16  C15  113.46  3.000
 LSK  C7   C4   C5   120.67  3.000
 LSK  C5   C4   C3   118.39  3.000
 LSK  C7   C4   C3   120.93  3.000
 LSK  H9   C14  H8   106.66  3.000
 LSK  H9   C14  N2   109.17  3.000
 LSK  H8   C14  N2   107.40  3.000
 LSK  H9   C14  C15  110.31  3.000
 LSK  H8   C14  C15  110.21  3.000
 LSK  N2   C14  C15  112.86  3.000
 LSK  H11  C15  H10  106.53  3.000
 LSK  H11  C15  C14  108.50  3.000
 LSK  H10  C15  C14  109.09  3.000
 LSK  H11  C15  C16  110.97  3.000
 LSK  H10  C15  C16  109.00  3.000
 LSK  C14  C15  C16  112.55  3.000
 LSK  O1   C3   C2   123.26  3.000
 LSK  C2   C3   C4   120.34  3.000
 LSK  O1   C3   C4   116.40  3.000
 LSK  N1   C8   C9   115.85  3.000
 LSK  C9   C8   C7   119.18  3.000
 LSK  N1   C8   C7   124.97  3.000
 LSK  C26  N9   C25  119.27  3.000
 LSK  H12  C2   C1   119.71  3.000
 LSK  H12  C2   C3   119.64  3.000
 LSK  C1   C2   C3   120.65  3.000
 LSK  C24  N7   C23  104.53  3.000
 LSK  C6   C5   C10  121.81  3.000
 LSK  C6   C5   C4   120.36  3.000
 LSK  C10  C5   C4   117.82  3.000
 LSK  H13  C10  C9   119.83  3.000
 LSK  H13  C10  C5   119.06  3.000
 LSK  C9   C10  C5   121.11  3.000
 LSK  O4   C13  N2   122.79  3.000
 LSK  N2   C13  N1   114.06  3.000
 LSK  O4   C13  N1   123.14  3.000
 LSK  H14  C6   C1   121.43  3.000
 LSK  H14  C6   C5   118.59  3.000
 LSK  C1   C6   C5   119.97  3.000
 LSK  C11  C1   C6   122.16  3.000
 LSK  C11  C1   C2   117.60  3.000
 LSK  C6   C1   C2   120.25  3.000
 LSK  O3   C11  O2   123.30  3.000
 LSK  O3   C11  C1   123.80  3.000
 LSK  O2   C11  C1   112.90  3.000
 LSK  H18  C12  H17  109.22  3.000
 LSK  H18  C12  H16  109.34  3.000
 LSK  H17  C12  H16  109.32  3.000
 LSK  H18  C12  O2   111.50  3.000
 LSK  H17  C12  O2   111.47  3.000
 LSK  H16  C12  O2   105.90  3.000
 LSK  H19  C22  O7   111.93  3.000
 LSK  H19  C22  N6   106.15  3.000
 LSK  O7   C22  N6   109.42  3.000
 LSK  H19  C22  C21  109.58  3.000
 LSK  O7   C22  C21  103.32  3.000
 LSK  N6   C22  C21  116.58  3.000
 LSK  H20  C23  N6   121.63  3.000
 LSK  H20  C23  N7   124.82  3.000
 LSK  N6   C23  N7   113.55  3.000
 LSK  C27  C24  C25  115.83  3.000
 LSK  C25  C24  N7   133.58  3.000
 LSK  C27  C24  N7   110.57  3.000
 LSK  N8   C25  C24  123.07  3.000
 LSK  N8   C25  N9   118.41  3.000
 LSK  C24  C25  N9   118.46  3.000
 LSK  H21  C26  N10  116.39  3.000
 LSK  H21  C26  N9   115.72  3.000
 LSK  N10  C26  N9   127.89  3.000
 LSK  N6   C27  N10  128.11  3.000
 LSK  N10  C27  C24  126.51  3.000
 LSK  N6   C27  C24  105.38  3.000
 LSK  H23  C28  H22  106.38  3.000
 LSK  H23  C28  C29  109.54  3.000
 LSK  H22  C28  C29  108.74  3.000
 LSK  H23  C28  C16  109.74  3.000
 LSK  H22  C28  C16  109.39  3.000
 LSK  C29  C28  C16  112.85  3.000
 LSK  H25  C29  H24  106.37  3.000
 LSK  H25  C29  N3   108.52  3.000
 LSK  H24  C29  N3   108.79  3.000
 LSK  H25  C29  C28  109.08  3.000
 LSK  H24  C29  C28  110.55  3.000
 LSK  N3   C29  C28  113.28  3.000
 LSK  H26  C7   C8   120.40  3.000
 LSK  H26  C7   C4   119.36  3.000
 LSK  C8   C7   C4   120.23  3.000
 LSK  H27  C9   C10  119.50  3.000
 LSK  H27  C9   C8   119.52  3.000
 LSK  C10  C9   C8   120.97  3.000
 LSK  H28  N1   C13  117.22  3.000
 LSK  H28  N1   C8   114.83  3.000
 LSK  C13  N1   C8   127.95  3.000
 LSK  C27  N10  C26  112.04  3.000
 LSK  H29  N2   C13  119.49  3.000
 LSK  H29  N2   C14  116.31  3.000
 LSK  C13  N2   C14  120.32  3.000
 LSK  H30  N3   C29  115.37  3.000
 LSK  H30  N3   C17  114.42  3.000
 LSK  C29  N3   C17  124.45  3.000
 LSK  H31  N4   C17  115.46  3.000
 LSK  H31  N4   C18  115.22  3.000
 LSK  C17  N4   C18  119.67  3.000
 LSK  H32  N5   C17  110.63  3.000
 LSK  C27  N6   C23  105.96  3.000
 LSK  C27  N6   C22  125.03  3.000
 LSK  C23  N6   C22  128.63  3.000
 LSK  H34  N8   H33  114.03  3.000
 LSK  H34  N8   C25  117.20  3.000
 LSK  H33  N8   C25  115.89  3.000
 LSK  C12  O2   C11  117.56  3.000
 LSK  H35  O5   C20  108.29  3.000
 LSK  H36  O6   C21  108.61  3.000
 LSK  C22  O7   C19  107.26  3.000
 LSK  H15  O1   C3   111.18  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
 LSK  CONST_01  C9   C8   C7   C4      0.00   0.0  0
 LSK  CONST_02  C9   C10  C5   C4      0.00   0.0  0
 LSK  CONST_03  C1   C6   C5   C4      0.00   0.0  0
 LSK  CONST_04  C1   C2   C3   C4      0.00   0.0  0
 LSK  CONST_05  C8   C7   C4   C3    180.00   0.0  0
 LSK  CONST_06  C10  C5   C4   C3    180.00   0.0  0
 LSK  CONST_07  C6   C5   C4   C3      0.00   0.0  0
 LSK  CONST_08  C6   C1   C2   C3      0.00   0.0  0
 LSK  CONST_09  C5   C10  C9   C8      0.00   0.0  0
 LSK  CONST_10  C5   C4   C7   C8      0.00   0.0  0
 LSK  CONST_11  C27  N10  C26  N9      0.00   0.0  0
 LSK  CONST_12  C27  C24  C25  N9      0.00   0.0  0
 LSK  CONST_13  N7   C24  C25  N9    180.00   0.0  0
 LSK  CONST_14  C7   C4   C3   C2    180.00   0.0  0
 LSK  CONST_15  C5   C4   C3   C2      0.00   0.0  0
 LSK  CONST_16  C5   C6   C1   C2      0.00   0.0  0
 LSK  CONST_17  C27  N6   C23  N7      0.00   0.0  0
 LSK  CONST_18  N6   C27  C24  N7      0.00   0.0  0
 LSK  CONST_19  N10  C27  C24  N7    180.00   0.0  0
 LSK  CONST_20  C7   C8   C9   C10     0.00   0.0  0
 LSK  CONST_21  C7   C4   C5   C10     0.00   0.0  0
 LSK  CONST_22  C1   C6   C5   C10   180.00   0.0  0
 LSK  CONST_23  C9   C10  C5   C6    180.00   0.0  0
 LSK  CONST_24  C7   C4   C5   C6    180.00   0.0  0
 LSK  CONST_25  N10  C27  N6   C23   180.00   0.0  0
 LSK  CONST_26  C24  C27  N6   C23     0.00   0.0  0
 LSK  CONST_27  C27  C24  N7   C23     0.00   0.0  0
 LSK  CONST_28  C25  C24  N7   C23   180.00   0.0  0
 LSK  CONST_29  C26  N10  C27  C24     0.00   0.0  0
 LSK  CONST_30  N6   C23  N7   C24     0.00   0.0  0
 LSK  CONST_31  C26  N9   C25  C24     0.00   0.0  0
 LSK  CONST_32  N6   C27  C24  C25   180.00   0.0  0
 LSK  CONST_33  N10  C27  C24  C25     0.00   0.0  0
 LSK  CONST_34  N10  C26  N9   C25     0.00   0.0  0
 LSK  CONST_35  N6   C27  N10  C26   180.00   0.0  0
 LSK  CONST_36  C22  N6   C23  N7    180.00   0.0  0
 LSK  CONST_37  N10  C27  N6   C22     0.00   0.0  0
 LSK  CONST_38  C24  C27  N6   C22   180.00   0.0  0
 LSK  CONST_39  N1   C8   C7   C4    180.00   0.0  0
 LSK  CONST_40  C11  C1   C2   C3    180.00   0.0  0
 LSK  CONST_41  N8   C25  C24  N7      0.00   0.0  0
 LSK  CONST_42  O1   C3   C4   C5    180.00   0.0  0
 LSK  CONST_43  C11  C1   C6   C5    180.00   0.0  0
 LSK  CONST_44  N1   C8   C9   C10   180.00   0.0  0
 LSK  CONST_45  C7   C4   C3   O1      0.00   0.0  0
 LSK  CONST_46  C1   C2   C3   O1    180.00   0.0  0
 LSK  CONST_47  N8   C25  N9   C26   180.00   0.0  0
 LSK  CONST_48  N8   C25  C24  C27   180.00   0.0  0
 LSK  CONST_49  H13  C10  C5   C4    180.00   0.0  0
 LSK  CONST_50  H14  C6   C5   C4    180.00   0.0  0
 LSK  CONST_51  H12  C2   C3   C4    180.00   0.0  0
 LSK  CONST_52  H26  C7   C4   C3      0.00   0.0  0
 LSK  CONST_53  H13  C10  C9   C8    180.00   0.0  0
 LSK  CONST_54  H14  C6   C1   C2    180.00   0.0  0
 LSK  CONST_55  H27  C9   C10  C5    180.00   0.0  0
 LSK  CONST_56  H26  C7   C4   C5    180.00   0.0  0
 LSK  CONST_57  H14  C6   C5   C10     0.00   0.0  0
 LSK  CONST_58  H13  C10  C5   C6      0.00   0.0  0
 LSK  CONST_59  H12  C2   C1   C6    180.00   0.0  0
 LSK  CONST_60  H20  C23  N6   C22     0.00   0.0  0
 LSK  CONST_61  H20  C23  N7   C24   180.00   0.0  0
 LSK  CONST_62  H21  C26  N9   C25   180.00   0.0  0
 LSK  CONST_63  H20  C23  N6   C27   180.00   0.0  0
 LSK  CONST_64  H21  C26  N10  C27   180.00   0.0  0
 LSK  CONST_65  H27  C9   C8   C7    180.00   0.0  0
 LSK  CONST_66  H26  C7   C8   C9    180.00   0.0  0
 LSK  CONST_67  C9   C8   N1   C13   180.00   0.0  0
 LSK  CONST_68  C7   C8   N1   C13     0.00   0.0  0
 LSK  CONST_73  H28  N1   C8   C7    180.00   0.0  0
 LSK  CONST_74  H28  N1   C8   C9      0.00   0.0  0
 LSK  CONST_75  O4   C13  N1   C8      0.00   0.0  0
 LSK  CONST_76  N2   C13  N1   C8    180.00   0.0  0
 LSK  CONST_77  O4   C13  N2   C14     0.00   0.0  0
 LSK  CONST_78  N3   C17  N4   C18   180.00   0.0  0
 LSK  CONST_79  N5   C17  N4   C18     0.00   0.0  0
 LSK  CONST_80  N1   C13  N2   C14   180.00   0.0  0
 LSK  CONST_83  H28  N1   C13  O4    180.00   0.0  0
 LSK  CONST_84  H29  N2   C13  O4    180.00   0.0  0
 LSK  CONST_85  H29  N2   C13  N1      0.00   0.0  0
 LSK  CONST_86  H28  N1   C13  N2      0.00   0.0  0
 LSK  CONST_88  H32  N5   C17  N3      0.00   0.0  0
 LSK  CONST_89  H30  N3   C17  N4    180.00   0.0  0
 LSK  CONST_90  H32  N5   C17  N4    180.00   0.0  0
 LSK  CONST_92  H30  N3   C17  N5      0.00   0.0  0
 LSK  Var_01    O2   C11  C1   C2    177.45  30.0  2
 LSK  Var_02    O3   C11  C1   C2     -2.55  30.0  2
 LSK  Var_03    O2   C11  C1   C6     -2.28  30.0  2
 LSK  Var_04    O3   C11  C1   C6    177.72  30.0  2
 LSK  Var_05    C17  N4   C18  C19  -162.16  30.0  2
 LSK  Var_06    C12  O2   C11  C1    179.51  30.0  1
 LSK  Var_07    H31  N4   C18  C19    53.23  30.0  2
 LSK  Var_08    C28  C29  N3   C17   113.20  30.0  1
 LSK  Var_09    N2   C14  C15  C16  -176.78  30.0  2
 LSK  Var_10    N3   C29  C28  C16   175.21  30.0  3
 LSK  Var_11    C28  C16  C15  C14   175.86  30.0  3
 LSK  Var_12    C13  N2   C14  C15    74.89  30.0  2
 LSK  Var_13    C29  C28  C16  C15    64.44  30.0  3
 LSK  Var_14    O3   C11  O2   C12    -0.49  30.0  3
 LSK  Var_15    H3   C18  N4   C17    73.80  30.0  3
 LSK  Var_16    H4   C18  N4   C17   -43.49  30.0  3
 LSK  Var_17    H24  C29  N3   C17   -10.18  30.0  1
 LSK  Var_18    H25  C29  N3   C17  -125.51  30.0  1
 LSK  Var_19    H8   C14  C15  C16    63.15  30.0  2
 LSK  Var_20    H9   C14  C15  C16   -54.36  30.0  2
 LSK  Var_21    H24  C29  C28  C16   -62.38  30.0  3
 LSK  Var_22    H25  C29  C28  C16    54.24  30.0  3
 LSK  Var_23    H6   C16  C15  C14   -61.24  30.0  3
 LSK  Var_24    H7   C16  C15  C14    54.49  30.0  3
 LSK  Var_25    H29  N2   C14  C15   -82.84  30.0  2
 LSK  Var_26    H22  C28  C16  C15  -174.37  30.0  3
 LSK  Var_27    H23  C28  C16  C15   -58.02  30.0  3
 LSK  Var_28    H8   C14  N2   C13  -163.44  30.0  3
 LSK  Var_29    H9   C14  N2   C13   -48.17  30.0  3
 LSK  Var_30    H16  C12  O2   C11   179.76  30.0  3
 LSK  Var_31    H17  C12  O2   C11   -61.44  30.0  3
 LSK  Var_32    H18  C12  O2   C11    60.92  30.0  3
 LSK  Var_33    H10  C15  C16  C28    54.69  30.0  3
 LSK  Var_34    H11  C15  C16  C28   -62.33  30.0  3
 LSK  Var_35    H30  N3   C29  C28   -95.17  30.0  3
 LSK  Var_36    H6   C16  C28  C29   -58.67  30.0  2
 LSK  Var_37    H7   C16  C28  C29  -174.12  30.0  2
 LSK  Var_38    H10  C15  C14  N2    -55.66  30.0  3
 LSK  Var_39    H11  C15  C14  N2     60.02  30.0  3
 LSK  Var_40    H22  C28  C29  N3     53.66  30.0  2
 LSK  Var_41    H23  C28  C29  N3    -62.21  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
 LSK  chir_01  C20  O5  C21  C19  negativ
 LSK  chir_02  C19  O7  C20  C18  negativ
 LSK  chir_03  C21  O6  C20  C22  positiv
 LSK  chir_04  C22  O7  N6   C21  negativ

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
 LSK  plan-1  C1   0.020
 LSK  plan-1  C11  0.020
 LSK  plan-1  O2   0.020
 LSK  plan-1  O3   0.020
 LSK  plan-2  N9   0.020
 LSK  plan-2  N7   0.020
 LSK  plan-2  C22  0.020
 LSK  plan-2  C23  0.020
 LSK  plan-2  C24  0.020
 LSK  plan-2  C25  0.020
 LSK  plan-2  C26  0.020
 LSK  plan-2  C27  0.020
 LSK  plan-2  N10  0.020
 LSK  plan-2  N6   0.020
 LSK  plan-2  N8   0.020
 LSK  plan-2  H20  0.020
 LSK  plan-2  H21  0.020
 LSK  plan-3  C4   0.020
 LSK  plan-3  C3   0.020
 LSK  plan-3  C8   0.020
 LSK  plan-3  C2   0.020
 LSK  plan-3  C5   0.020
 LSK  plan-3  C10  0.020
 LSK  plan-3  C6   0.020
 LSK  plan-3  C1   0.020
 LSK  plan-3  C11  0.020
 LSK  plan-3  C7   0.020
 LSK  plan-3  C9   0.020
 LSK  plan-3  N1   0.020
 LSK  plan-3  H12  0.020
 LSK  plan-3  H13  0.020
 LSK  plan-3  H14  0.020
 LSK  plan-3  H26  0.020
 LSK  plan-3  H27  0.020
 LSK  plan-3  O1   0.020
 LSK  plan-4  C14  0.020
 LSK  plan-4  C8   0.020
 LSK  plan-4  C13  0.020
 LSK  plan-4  N1   0.020
 LSK  plan-4  N2   0.020
 LSK  plan-4  O4   0.020
 LSK  plan-4  H28  0.020
 LSK  plan-4  H29  0.020
 LSK  plan-5  C25  0.020
 LSK  plan-5  N8   0.020
 LSK  plan-5  H33  0.020
 LSK  plan-5  H34  0.020
 LSK  plan-6  C18  0.020
 LSK  plan-6  C17  0.020
 LSK  plan-6  C29  0.020
 LSK  plan-6  N3   0.020
 LSK  plan-6  N4   0.020
 LSK  plan-6  N5   0.020
 LSK  plan-6  H30  0.020
 LSK  plan-6  H31  0.020
 LSK  plan-6  H32  0.020

