# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version 1.18.1-3865-
#   - file written: Fri May 29 08:52:40 2020
#   Inital geometry file: a 163 line input string
#   Ligand name: (2~{R},3~{R},4~{S},5~{R})-2-(6-aminopurin-9-yl)-5-[[4-[6-azanyl-9-[(2~{R},3~{R},4~{S},5~{R})-5-(hydroxymethyl)-3,4-bis(oxidanyl)oxolan-2-yl]purin-8-yl]but-3-ynylamino]methyl]oxolane-3,4-diol
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: Nc1ncnc2n(cnc12)[C@@H]3O[C@H](CNCCC#Cc4nc5c(N)ncnc5n4[C@@H]6O[C@H](CO)[C@@H](O)[C@H]6O)[C@@H](O)[C@H]3O
#
data_comp_list
loop_
_chem_comp.id
_chem_comp.three_letter_code
_chem_comp.name
_chem_comp.group
_chem_comp.number_atoms_all
_chem_comp.number_atoms_nh
_chem_comp.desc_level
_chem_comp.initial_date
_chem_comp.modified_date
_chem_comp.source
 K2W  K2W  (2~{R},3~{R},4~{S},5~{R})-2-(6-aminopurin-9-yl)-5-[[4-[6-azanyl-9-[(2~{R},3~{R},4~{S},5~{R})-5-(hydroxymethyl)-3,4-bis(oxidanyl)oxolan-2-yl]purin-8-yl]but-3-ynylamino]methyl]oxolane-3,4-diol  ligand  71  42  .  2021-08-12  2021-08-12  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_K2W
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
 K2W  C2   C  CR15  0  -0.021  -4.7495   2.6731  -2.4719
 K2W  C3   C  CR15  0  -0.023  -3.7551   1.5265  -2.3596
 K2W  C4   C  CR15  0   0.214  -5.6512   0.9562  -1.1221
 K2W  C5   C  CR15  0   0.114  -5.0095   0.6715   1.2987
 K2W  C6   C  CR56  0  -0.011  -6.4802  -0.6884   1.9617
 K2W  C7   C  CR6   0   0.461  -7.3330  -1.5865   2.6294
 K2W  N8   N  N     0  -0.472   7.9972   2.2717   2.2353
 K2W  N9   N  N     0  -0.461   7.6825   0.2063   1.0772
 K2W  C10  C  CH2   0  -0.276  -2.4852   1.8962  -1.6135
 K2W  C11  C  CH2   0  -0.253  -0.3390   1.0622  -0.8887
 K2W  C12  C  CH2   0  -0.635   0.5508  -0.1817  -0.8909
 K2W  C14  C  CSP   0   0.084   2.9785   0.3137   0.0630
 K2W  C16  C  CR56  0  -0.013   5.8376   1.7233   1.4819
 K2W  C18  C  CR16  0   0.046   8.4009   1.1184   1.7096
 K2W  C19  C  CR56  0   0.494   6.4033   0.5584   0.9896
 K2W  C20  C  CH1   0   0.214   5.5150  -1.4197  -0.2153
 K2W  C21  C  CH1   0  -0.001   4.7798  -2.5530   0.4916
 K2W  C1   C  CR15  0  -0.059  -5.5741   2.4815  -1.1969
 K2W  C13  C  CSP   0   0.111   1.8743   0.0847  -0.3591
 K2W  C15  C  CR5   0   0.251   4.2540   0.6590   0.5646
 K2W  C17  C  CR6   0   0.450   6.7079   2.6136   2.1416
 K2W  C22  C  CH1   0  -0.061   4.7468  -3.5920  -0.6303
 K2W  C23  C  CH1   0  -0.021   4.4989  -2.6971  -1.8536
 K2W  C24  C  CH2   0  -0.161   3.0329  -2.6450  -2.2253
 K2W  C8   C  CR16  0   0.046  -8.4893  -1.8044   0.6522
 K2W  C9   C  CR56  0   0.493  -6.7665  -0.4449   0.6284
 K2W  N1   N  NR5   0  -0.542  -5.8141   0.4432   0.2137
 K2W  N10  N  NR5   0  -0.582   5.3777  -0.1251   0.4019
 K2W  N11  N  NH2   0  -0.814   6.2957   3.7671   2.6646
 K2W  N2   N  N     0  -0.447  -5.3752   0.0196   2.3605
 K2W  N3   N  NH2   0  -0.816  -7.1788  -1.9107   3.9131
 K2W  N4   N  N     0  -0.475  -8.3372  -2.1310   1.9326
 K2W  N5   N  N     0  -0.458  -7.7609  -0.9769  -0.0772
 K2W  N6   N  NH1   0  -0.608  -1.6216   0.7431  -1.4775
 K2W  N7   N  N     0  -0.444   4.5032   1.7709   1.2074
 K2W  O1   O  OH1   0  -0.653  -6.8629   3.0168  -1.2380
 K2W  O2   O  O     0  -0.495  -4.4530   0.4799  -1.6690
 K2W  O3   O  OH1   0  -0.652   5.4575  -2.9045   1.6533
 K2W  O4   O  OH1   0  -0.667   5.9985  -4.2259  -0.6656
 K2W  O5   O  OH1   0  -0.667   2.8556  -1.7394  -3.2860
 K2W  O6   O  O2    0  -0.492   4.9933  -1.3960  -1.5112
 K2W  O7   O  OH1   0  -0.669  -5.5411   2.4686  -3.6136
 K2W  H1   H  HCR5  0   0.252  -4.2471   3.6492  -2.4921
 K2W  H2   H  HCR5  0   0.258  -3.4785   1.1524  -3.3495
 K2W  H3   H  HCR5  0   0.263  -6.5164   0.5958  -1.6883
 K2W  H4   H  HCR5  0   0.290  -4.1581   1.3340   1.2493
 K2W  H5   H  HCH2  0   0.246  -1.9617   2.6540  -2.2032
 K2W  H6   H  HCH2  0   0.200  -2.7270   2.3709  -0.6475
 K2W  H7   H  HCH2  0   0.213  -0.4143   1.4554   0.1354
 K2W  H8   H  HCH2  0   0.238   0.1357   1.8408  -1.4900
 K2W  H9   H  HCH2  0   0.280   0.0816  -0.9783  -0.3056
 K2W  H10  H  HCH2  0   0.269   0.6481  -0.5554  -1.9134
 K2W  H11  H  HCR6  0   0.254   9.4583   0.9020   1.8170
 K2W  H12  H  HCH1  0   0.259   6.5922  -1.6246  -0.2102
 K2W  H13  H  HCH1  0   0.244   3.7470  -2.2410   0.6971
 K2W  H14  H  HCR5  0   0.251  -5.0054   2.8741  -0.3448
 K2W  H15  H  HCH1  0   0.252   3.9335  -4.3171  -0.4971
 K2W  H16  H  HCH1  0   0.251   5.0665  -3.0648  -2.7167
 K2W  H17  H  HCH2  0   0.220   2.7360  -3.6634  -2.5045
 K2W  H18  H  HCH2  0   0.199   2.4339  -2.3659  -1.3492
 K2W  H19  H  HCR6  0   0.253  -9.3209  -2.2818   0.1454
 K2W  H20  H  HNH2  0   0.406   6.9477   4.3768   3.1275
 K2W  H21  H  HNH2  0   0.413   5.3307   4.0440   2.6224
 K2W  H22  H  HNH2  0   0.412  -6.4308  -1.5261   4.4627
 K2W  H23  H  HNH2  0   0.404  -7.7967  -2.5750   4.3461
 K2W  H24  H  HNH1  0   0.346  -2.0846   0.0458  -0.9060
 K2W  H26  H  HOH1  0   0.470  -6.8194   3.9482  -0.9991
 K2W  H27  H  HOH1  0   0.463   4.9133  -3.5173   2.1575
 K2W  H28  H  HOH1  0   0.456   6.0146  -4.8244  -1.4191
 K2W  H29  H  HOH1  0   0.457   1.9714  -1.8622  -3.6410
 K2W  H30  H  HOH1  0   0.449  -6.3659   2.9547  -3.4968

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
 K2W  N3   C7   single    1.333  0.020  1.333
 K2W  N2   C5   aromatic  1.298  0.020  1.298
 K2W  N2   C6   aromatic  1.372  0.020  1.372
 K2W  C7   C6   aromatic  1.407  0.020  1.407
 K2W  C7   N4   aromatic  1.338  0.020  1.338
 K2W  C5   N1   aromatic  1.370  0.020  1.370
 K2W  C6   C9   aromatic  1.385  0.020  1.385
 K2W  C1   O1   single    1.396  0.020  1.396
 K2W  C1   C2   single    1.530  0.020  1.530
 K2W  C1   C4   single    1.529  0.020  1.529
 K2W  N4   C8   aromatic  1.330  0.020  1.330
 K2W  N1   C9   aromatic  1.367  0.020  1.367
 K2W  N1   C4   single    1.440  0.020  1.440
 K2W  O7   C2   single    1.404  0.020  1.404
 K2W  C2   C3   single    1.522  0.020  1.522
 K2W  C9   N5   aromatic  1.330  0.020  1.330
 K2W  C8   N5   aromatic  1.322  0.020  1.322
 K2W  C4   O2   single    1.401  0.020  1.401
 K2W  O2   C3   single    1.435  0.020  1.435
 K2W  C3   C10  single    1.519  0.020  1.519
 K2W  C10  N6   single    1.447  0.020  1.447
 K2W  N11  C17  single    1.332  0.020  1.332
 K2W  N6   C11  single    1.447  0.020  1.447
 K2W  C17  N8   aromatic  1.337  0.020  1.337
 K2W  C17  C16  aromatic  1.409  0.020  1.409
 K2W  N8   C18  aromatic  1.330  0.020  1.330
 K2W  N7   C16  aromatic  1.363  0.020  1.363
 K2W  N7   C15  aromatic  1.308  0.020  1.308
 K2W  C16  C19  aromatic  1.385  0.020  1.385
 K2W  C11  C12  single    1.529  0.020  1.529
 K2W  C18  N9   aromatic  1.322  0.020  1.322
 K2W  C15  C14  single    1.413  0.020  1.413
 K2W  C15  N10  aromatic  1.380  0.020  1.380
 K2W  C19  N9   aromatic  1.330  0.020  1.330
 K2W  C19  N10  aromatic  1.365  0.020  1.365
 K2W  O6   C23  single    1.433  0.020  1.433
 K2W  O6   C20  single    1.397  0.020  1.397
 K2W  C24  C23  single    1.513  0.020  1.513
 K2W  C24  O5   single    1.406  0.020  1.406
 K2W  C14  C13  triple    1.204  0.020  1.204
 K2W  C13  C12  single    1.451  0.020  1.451
 K2W  N10  C20  single    1.441  0.020  1.441
 K2W  C23  C22  single    1.536  0.020  1.536
 K2W  C20  C21  single    1.525  0.020  1.525
 K2W  C21  C22  single    1.529  0.020  1.529
 K2W  C21  O3   single    1.390  0.020  1.390
 K2W  C22  O4   single    1.404  0.020  1.404
 K2W  C2   H1   single    0.970  0.020  1.090
 K2W  C3   H2   single    0.970  0.020  1.090
 K2W  C4   H3   single    0.970  0.020  1.090
 K2W  C5   H4   single    0.930  0.020  1.080
 K2W  C10  H5   single    0.970  0.020  1.090
 K2W  C10  H6   single    0.970  0.020  1.090
 K2W  C11  H7   single    0.970  0.020  1.090
 K2W  C11  H8   single    0.970  0.020  1.090
 K2W  C12  H9   single    0.970  0.020  1.090
 K2W  C12  H10  single    0.970  0.020  1.090
 K2W  C18  H11  single    0.930  0.020  1.080
 K2W  C20  H12  single    0.970  0.020  1.090
 K2W  C21  H13  single    0.970  0.020  1.090
 K2W  C1   H14  single    0.970  0.020  1.090
 K2W  C22  H15  single    0.970  0.020  1.090
 K2W  C23  H16  single    0.970  0.020  1.090
 K2W  C24  H17  single    0.970  0.020  1.090
 K2W  C24  H18  single    0.970  0.020  1.090
 K2W  C8   H19  single    0.930  0.020  1.080
 K2W  N11  H20  single    0.860  0.020  1.020
 K2W  N11  H21  single    0.860  0.020  1.020
 K2W  N3   H22  single    0.860  0.020  1.020
 K2W  N3   H23  single    0.860  0.020  1.020
 K2W  N6   H24  single    0.890  0.020  1.040
 K2W  O1   H26  single    0.850  0.020  0.980
 K2W  O3   H27  single    0.850  0.020  0.980
 K2W  O4   H28  single    0.850  0.020  0.980
 K2W  O5   H29  single    0.850  0.020  0.980
 K2W  O7   H30  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
 K2W  H1   C2   O7   111.86  3.000
 K2W  H1   C2   C1   111.92  3.000
 K2W  O7   C2   C1   110.82  3.000
 K2W  H1   C2   C3   111.85  3.000
 K2W  O7   C2   C3   108.58  3.000
 K2W  C1   C2   C3   101.32  3.000
 K2W  H2   C3   O2   108.00  3.000
 K2W  H2   C3   C10  108.45  3.000
 K2W  O2   C3   C10  110.35  3.000
 K2W  H2   C3   C2   110.86  3.000
 K2W  C10  C3   C2   113.53  3.000
 K2W  O2   C3   C2   105.50  3.000
 K2W  H3   C4   O2   111.24  3.000
 K2W  H3   C4   N1   105.84  3.000
 K2W  O2   C4   N1   109.74  3.000
 K2W  H3   C4   C1   110.05  3.000
 K2W  O2   C4   C1   106.08  3.000
 K2W  N1   C4   C1   113.98  3.000
 K2W  H4   C5   N2   124.57  3.000
 K2W  H4   C5   N1   121.94  3.000
 K2W  N2   C5   N1   113.49  3.000
 K2W  N2   C6   C9   110.83  3.000
 K2W  C9   C6   C7   116.34  3.000
 K2W  N2   C6   C7   132.83  3.000
 K2W  N4   C7   N3   119.30  3.000
 K2W  N4   C7   C6   117.87  3.000
 K2W  N3   C7   C6   122.83  3.000
 K2W  C17  N8   C18  119.11  3.000
 K2W  C19  N9   C18  111.82  3.000
 K2W  H6   C10  H5   106.19  3.000
 K2W  H6   C10  N6   113.04  3.000
 K2W  H5   C10  N6   108.49  3.000
 K2W  H6   C10  C3   110.59  3.000
 K2W  H5   C10  C3   107.71  3.000
 K2W  N6   C10  C3   110.57  3.000
 K2W  H8   C11  H7   106.71  3.000
 K2W  H8   C11  N6   108.57  3.000
 K2W  H7   C11  N6   113.40  3.000
 K2W  H8   C11  C12  109.03  3.000
 K2W  H7   C11  C12  109.40  3.000
 K2W  N6   C11  C12  109.62  3.000
 K2W  H10  C12  H9   106.83  3.000
 K2W  H10  C12  C13  108.93  3.000
 K2W  H9   C12  C13  109.19  3.000
 K2W  H10  C12  C11  109.35  3.000
 K2W  H9   C12  C11  109.99  3.000
 K2W  C13  C12  C11  112.39  3.000
 K2W  C15  C14  C13  180.00  3.000
 K2W  N7   C16  C17  132.60  3.000
 K2W  N7   C16  C19  110.94  3.000
 K2W  C17  C16  C19  116.46  3.000
 K2W  H11  C18  N9   116.07  3.000
 K2W  H11  C18  N8   115.44  3.000
 K2W  N9   C18  N8   128.48  3.000
 K2W  N10  C19  C16  105.50  3.000
 K2W  N10  C19  N9   128.20  3.000
 K2W  C16  C19  N9   126.30  3.000
 K2W  H12  C20  O6   111.98  3.000
 K2W  H12  C20  N10  105.04  3.000
 K2W  O6   C20  N10  110.27  3.000
 K2W  H12  C20  C21  109.43  3.000
 K2W  N10  C20  C21  115.05  3.000
 K2W  O6   C20  C21  105.22  3.000
 K2W  H13  C21  O3   111.96  3.000
 K2W  H13  C21  C22  108.06  3.000
 K2W  O3   C21  C22  116.86  3.000
 K2W  H13  C21  C20  109.21  3.000
 K2W  O3   C21  C20  109.89  3.000
 K2W  C22  C21  C20  100.09  3.000
 K2W  H14  C1   O1   111.35  3.000
 K2W  H14  C1   C4   110.19  3.000
 K2W  O1   C1   C4   109.72  3.000
 K2W  H14  C1   C2   108.84  3.000
 K2W  C4   C1   C2   101.12  3.000
 K2W  O1   C1   C2   115.14  3.000
 K2W  C14  C13  C12  180.00  3.000
 K2W  N7   C15  N10  112.69  3.000
 K2W  N10  C15  C14  123.66  3.000
 K2W  N7   C15  C14  123.64  3.000
 K2W  N11  C17  C16  122.68  3.000
 K2W  C16  C17  N8   117.83  3.000
 K2W  N11  C17  N8   119.49  3.000
 K2W  H15  C22  O4   111.43  3.000
 K2W  H15  C22  C23  111.23  3.000
 K2W  O4   C22  C23  112.77  3.000
 K2W  H15  C22  C21  112.07  3.000
 K2W  O4   C22  C21  107.82  3.000
 K2W  C23  C22  C21  101.07  3.000
 K2W  H16  C23  O6   108.30  3.000
 K2W  H16  C23  C24  108.64  3.000
 K2W  O6   C23  C24  111.20  3.000
 K2W  H16  C23  C22  110.37  3.000
 K2W  C24  C23  C22  111.84  3.000
 K2W  O6   C23  C22  106.44  3.000
 K2W  H18  C24  H17  106.96  3.000
 K2W  H18  C24  O5   111.70  3.000
 K2W  H17  C24  O5   111.83  3.000
 K2W  H18  C24  C23  109.97  3.000
 K2W  H17  C24  C23  107.02  3.000
 K2W  O5   C24  C23  109.24  3.000
 K2W  H19  C8   N5   116.12  3.000
 K2W  H19  C8   N4   115.42  3.000
 K2W  N5   C8   N4   128.46  3.000
 K2W  N5   C9   N1   128.30  3.000
 K2W  N5   C9   C6   126.49  3.000
 K2W  N1   C9   C6   105.21  3.000
 K2W  C9   N1   C5   106.09  3.000
 K2W  C9   N1   C4   126.28  3.000
 K2W  C5   N1   C4   127.51  3.000
 K2W  C15  N10  C20  129.69  3.000
 K2W  C20  N10  C19  124.24  3.000
 K2W  C15  N10  C19  106.05  3.000
 K2W  H21  N11  H20  118.35  3.000
 K2W  H21  N11  C17  121.29  3.000
 K2W  H20  N11  C17  120.34  3.000
 K2W  C6   N2   C5   104.38  3.000
 K2W  H23  N3   H22  118.35  3.000
 K2W  H23  N3   C7   120.29  3.000
 K2W  H22  N3   C7   121.33  3.000
 K2W  C8   N4   C7   119.16  3.000
 K2W  C9   N5   C8   111.69  3.000
 K2W  H24  N6   C11  109.10  3.000
 K2W  H24  N6   C10  109.19  3.000
 K2W  C11  N6   C10  113.05  3.000
 K2W  C15  N7   C16  104.82  3.000
 K2W  H26  O1   C1   108.79  3.000
 K2W  C4   O2   C3   110.85  3.000
 K2W  H27  O3   C21  108.85  3.000
 K2W  H28  O4   C22  108.39  3.000
 K2W  H29  O5   C24  108.21  3.000
 K2W  C23  O6   C20  109.57  3.000
 K2W  H30  O7   C2   108.06  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
 K2W  CONST_01  C7   C6   N2   C5    180.00   0.0  0
 K2W  CONST_02  C9   C6   N2   C5      0.00   0.0  0
 K2W  CONST_03  C6   C9   N1   C5      0.00   0.0  0
 K2W  CONST_04  N5   C9   N1   C5    180.00   0.0  0
 K2W  CONST_05  N1   C5   N2   C6      0.00   0.0  0
 K2W  CONST_06  C8   N4   C7   C6      0.00   0.0  0
 K2W  CONST_07  C8   N5   C9   C6      0.00   0.0  0
 K2W  CONST_08  N1   C9   C6   C7    180.00   0.0  0
 K2W  CONST_09  N5   C9   C6   C7      0.00   0.0  0
 K2W  CONST_10  N5   C8   N4   C7      0.00   0.0  0
 K2W  CONST_11  N7   C16  C17  N8    180.00   0.0  0
 K2W  CONST_12  C19  C16  C17  N8      0.00   0.0  0
 K2W  CONST_13  C19  N9   C18  N8      0.00   0.0  0
 K2W  CONST_14  C17  N8   C18  N9      0.00   0.0  0
 K2W  CONST_15  C17  C16  C19  N9      0.00   0.0  0
 K2W  CONST_16  N7   C16  C19  N9    180.00   0.0  0
 K2W  CONST_17  C15  N10  C19  N9    180.00   0.0  0
 K2W  CONST_18  C18  N8   C17  C16     0.00   0.0  0
 K2W  CONST_19  N10  C15  N7   C16     0.00   0.0  0
 K2W  CONST_20  C18  N9   C19  C16     0.00   0.0  0
 K2W  CONST_21  C15  N10  C19  C16     0.00   0.0  0
 K2W  CONST_22  N10  C19  N9   C18   180.00   0.0  0
 K2W  CONST_23  C15  N7   C16  C19     0.00   0.0  0
 K2W  CONST_24  N7   C15  N10  C19     0.00   0.0  0
 K2W  CONST_25  C17  C16  N7   C15   180.00   0.0  0
 K2W  CONST_26  N10  C19  C16  C17   180.00   0.0  0
 K2W  CONST_27  N1   C9   N5   C8    180.00   0.0  0
 K2W  CONST_28  N4   C7   C6   C9      0.00   0.0  0
 K2W  CONST_29  N2   C5   N1   C9      0.00   0.0  0
 K2W  CONST_30  N4   C8   N5   C9      0.00   0.0  0
 K2W  CONST_31  N2   C6   C9   N1      0.00   0.0  0
 K2W  CONST_32  N7   C16  C19  N10     0.00   0.0  0
 K2W  CONST_33  N4   C7   C6   N2    180.00   0.0  0
 K2W  CONST_34  N5   C9   C6   N2    180.00   0.0  0
 K2W  CONST_35  N2   C5   N1   C4    180.00   0.0  0
 K2W  CONST_36  C6   C9   N1   C4    180.00   0.0  0
 K2W  CONST_37  N5   C9   N1   C4      0.00   0.0  0
 K2W  CONST_38  C20  N10  C19  N9      0.00   0.0  0
 K2W  CONST_39  C20  N10  C19  C16   180.00   0.0  0
 K2W  CONST_40  N7   C15  N10  C20   180.00   0.0  0
 K2W  CONST_41  C16  N7   C15  C14   180.00   0.0  0
 K2W  CONST_42  C19  N10  C15  C14   180.00   0.0  0
 K2W  CONST_43  C20  N10  C15  C14     0.00   0.0  0
 K2W  CONST_44  N11  C17  N8   C18   180.00   0.0  0
 K2W  CONST_45  N11  C17  C16  C19   180.00   0.0  0
 K2W  CONST_46  N3   C7   N4   C8    180.00   0.0  0
 K2W  CONST_47  N3   C7   C6   C9    180.00   0.0  0
 K2W  CONST_48  N7   C16  C17  N11     0.00   0.0  0
 K2W  CONST_49  N3   C7   C6   N2      0.00   0.0  0
 K2W  CONST_50  H4   C5   N1   C4      0.00   0.0  0
 K2W  CONST_51  H19  C8   N4   C7    180.00   0.0  0
 K2W  CONST_52  H11  C18  N9   C19   180.00   0.0  0
 K2W  CONST_53  H22  N3   C7   C6      0.00   0.0  0
 K2W  CONST_54  H23  N3   C7   C6    180.00   0.0  0
 K2W  CONST_55  H20  N11  C17  N8      0.00   0.0  0
 K2W  CONST_56  H21  N11  C17  N8    180.00   0.0  0
 K2W  Var_01    C11  N6   C10  C3    174.38  30.0  3
 K2W  Var_02    C12  C11  N6   C10  -175.22  30.0  3
 K2W  Var_03    N6   C11  C12  C13   177.76  30.0  1
 K2W  Var_04    H9   C12  C13  C14   156.18  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
 K2W  chir_01  C2   C1  O7   C3   positiv
 K2W  chir_02  C3   O2  C2   C10  negativ
 K2W  chir_03  C4   O2  N1   C1   negativ
 K2W  chir_04  C20  O6  N10  C21  negativ
 K2W  chir_05  C21  O3  C20  C22  negativ
 K2W  chir_06  C1   O1  C2   C4   positiv
 K2W  chir_07  C22  O4  C23  C21  positiv
 K2W  chir_08  C23  O6  C22  C24  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
 K2W  plan-1  C17  0.020
 K2W  plan-1  N11  0.020
 K2W  plan-1  H20  0.020
 K2W  plan-1  H21  0.020
 K2W  plan-2  C4   0.020
 K2W  plan-2  C5   0.020
 K2W  plan-2  C6   0.020
 K2W  plan-2  C7   0.020
 K2W  plan-2  C8   0.020
 K2W  plan-2  C9   0.020
 K2W  plan-2  N1   0.020
 K2W  plan-2  N2   0.020
 K2W  plan-2  N3   0.020
 K2W  plan-2  N4   0.020
 K2W  plan-2  N5   0.020
 K2W  plan-2  H4   0.020
 K2W  plan-2  H19  0.020
 K2W  plan-3  N8   0.020
 K2W  plan-3  N9   0.020
 K2W  plan-3  C14  0.020
 K2W  plan-3  C16  0.020
 K2W  plan-3  C18  0.020
 K2W  plan-3  C19  0.020
 K2W  plan-3  C20  0.020
 K2W  plan-3  C13  0.020
 K2W  plan-3  C15  0.020
 K2W  plan-3  C17  0.020
 K2W  plan-3  N10  0.020
 K2W  plan-3  N11  0.020
 K2W  plan-3  N7   0.020
 K2W  plan-3  H11  0.020
 K2W  plan-4  C7   0.020
 K2W  plan-4  N3   0.020
 K2W  plan-4  H22  0.020
 K2W  plan-4  H23  0.020

