# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Fri Mar 18 10:09:11 2022
#   Inital geometry file: a 179 line input string
#   Ligand name: 5'-O-({1-[(2E)-4-(4-hydroxy-6-methoxy-7-methyl-3-oxo-1,3-dihydro-2-benzofuran-5-yl)-2-methylbut-2-en-1-yl]-1H-1,2,3-triazol-4-yl}methyl)adenosine
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: COc1c(C)c2COC(=O)c2c(O)c1C\C=C(/C)Cn3cc(COC[C@H]4O[C@H]([C@H](O)[C@@H]4O)n5cnc6c(N)ncnc56)nn3
#
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
 KP3  KP3  5'-O-({1-[(2E)-4-(4-hydroxy-6-methoxy-7-methyl-3-oxo-1,3-dihydro-2-benzofuran-5-yl)-2-methylbut-2-en-1-yl]-1H-1,2,3-triazol-4-yl}methyl)adenosine  ligand  76  44  .  2022-08-10  2022-08-10
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as OK (reasonable std)
;

data_comp_KP3
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
 KP3  O2   O  O     0  -0.428    7.8402   2.5651   3.1877
 KP3  C7   C  CR5   0   0.572    8.4598   2.2318   2.2127
 KP3  C6   C  CR56  0  -0.202    8.1604   1.2401   1.1820
 KP3  C1   C  CR6   0   0.296    7.0530   0.4134   1.0275
 KP3  O3   O  OH1   0  -0.597    6.0845   0.4723   1.9488
 KP3  O1   O  O     0  -0.462    9.6463   2.7936   1.9109
 KP3  C9   C  CH2   0  -0.195   10.2016   2.2456   0.7162
 KP3  C5   C  CR56  0   0.018    9.1983   1.2324   0.2678
 KP3  C4   C  CR6   0  -0.059    9.2105   0.4079  -0.8378
 KP3  C12  C  CH3   0  -0.733   10.3229   0.4211  -1.8434
 KP3  C3   C  CR6   0   0.285    8.0987  -0.4356  -0.9721
 KP3  O4   O  O2    0  -0.485    8.0582  -1.2659  -2.0469
 KP3  C14  C  CH3   0  -0.417    8.6768  -2.5318  -1.8392
 KP3  C2   C  CR6   0  -0.093    7.0215  -0.4509  -0.0738
 KP3  C15  C  CH2   0  -0.603    5.8416  -1.3705  -0.2770
 KP3  C16  C  C1    0  -0.280    4.5453  -0.6200  -0.3921
 KP3  C17  C  C     0   0.088    3.3969  -0.8877   0.2358
 KP3  C18  C  CH3   0  -0.728    3.1647  -2.0122   1.1984
 KP3  C19  C  CH2   0  -0.368    2.2029  -0.0115  -0.0285
 KP3  N1   N  NR5   0  -0.250    1.0943  -0.7764  -0.5767
 KP3  C24  C  CR15  0  -0.084   -0.1113  -1.0135  -0.0311
 KP3  C23  C  CR5   0   0.115   -0.7468  -1.7936  -0.9629
 KP3  N3   N  N     0  -0.320    0.1000  -1.9769  -1.9961
 KP3  N2   N  N     0  -0.096    1.2084  -1.3637  -1.7512
 KP3  C25  C  CH2   0  -0.184   -2.1086  -2.3913  -0.9193
 KP3  O5   O  O2    0  -0.487   -2.8930  -1.6208  -0.0476
 KP3  C27  C  CH2   0  -0.138   -4.1822  -2.1430   0.1369
 KP3  C28  C  CH1   0  -0.002   -4.9071  -1.3089   1.1620
 KP3  C32  C  CH1   0  -0.037   -6.3171  -1.8088   1.4627
 KP3  O7   O  OH1   0  -0.655   -6.2765  -2.8138   2.4342
 KP3  C31  C  CH1   0  -0.045   -7.0048  -0.5195   1.9277
 KP3  O8   O  OH1   0  -0.663   -6.6391  -0.1994   3.2409
 KP3  C30  C  CH1   0   0.175   -6.3528   0.5094   1.0058
 KP3  O6   O  O2    0  -0.494   -5.0837   0.0251   0.6880
 KP3  N4   N  NR5   0  -0.535   -7.1162   0.6920  -0.2238
 KP3  C39  C  CR56  0   0.486   -8.2607   1.4257  -0.3278
 KP3  N6   N  N     0  -0.458   -8.8920   2.1013   0.6309
 KP3  C41  C  CR16  0   0.040   -9.9728   2.7052   0.1682
 KP3  N7   N  N     0  -0.473  -10.4570   2.6985  -1.0712
 KP3  C43  C  CR6   0   0.455   -9.8122   2.0130  -2.0217
 KP3  N8   N  NH2   0  -0.816  -10.2903   2.0167  -3.2675
 KP3  C38  C  CR56  0  -0.001   -8.6390   1.3264  -1.6575
 KP3  N5   N  N     0  -0.451   -7.7500   0.5550  -2.3579
 KP3  C36  C  CR15  0   0.101   -6.8627   0.2001  -1.4745
 KP3  H1   H  HOH1  0   0.480    5.2781   0.0362   1.6406
 KP3  H2   H  HCH2  0   0.272   10.3449   3.0474  -0.0111
 KP3  H3   H  HCH2  0   0.274   11.1755   1.8076   0.9441
 KP3  H4   H  HCH3  0   0.252   10.9752  -0.4483  -1.7446
 KP3  H5   H  HCH3  0   0.254    9.9406   0.4251  -2.8633
 KP3  H6   H  HCH3  0   0.250   10.9496   1.3040  -1.7248
 KP3  H7   H  HCH3  0   0.233    9.7331  -2.4287  -1.5808
 KP3  H8   H  HCH3  0   0.229    8.1786  -3.0962  -1.0465
 KP3  H9   H  HCH3  0   0.248    8.5935  -3.0847  -2.7719
 KP3  H10  H  HCH2  0   0.295    5.9756  -1.9359  -1.1999
 KP3  H11  H  HCH2  0   0.285    5.8038  -2.1158   0.5215
 KP3  H12  H  H     0   0.263    4.5637   0.2154  -1.0866
 KP3  H13  H  HCH3  0   0.250    2.6180  -1.6649   2.0774
 KP3  H14  H  HCH3  0   0.259    2.5606  -2.7976   0.7388
 KP3  H15  H  HCH3  0   0.256    4.0866  -2.4766   1.5418
 KP3  H16  H  HCH2  0   0.287    1.8429   0.4370   0.8984
 KP3  H17  H  HCH2  0   0.293    2.4431   0.7961  -0.7189
 KP3  H18  H  HCR5  0   0.310   -0.4047  -0.6234   0.9279
 KP3  H19  H  HCH2  0   0.230   -2.5332  -2.4212  -1.9316
 KP3  H20  H  HCH2  0   0.229   -2.0535  -3.4332  -0.5730
 KP3  H21  H  HCH2  0   0.208   -4.7432  -2.1608  -0.8087
 KP3  H22  H  HCH2  0   0.226   -4.1425  -3.1783   0.5036
 KP3  H23  H  HCH1  0   0.250   -4.3192  -1.2897   2.0880
 KP3  H24  H  HCH1  0   0.245   -6.7968  -2.1609   0.5391
 KP3  H25  H  HOH1  0   0.470   -7.1093  -3.2969   2.4190
 KP3  H26  H  HCH1  0   0.262   -8.0937  -0.5533   1.8017
 KP3  H27  H  HOH1  0   0.453   -6.6376  -1.0155   3.7563
 KP3  H28  H  HCH1  0   0.284   -6.2843   1.4887   1.4875
 KP3  H29  H  HCR6  0   0.252  -10.5444   3.2811   0.8881
 KP3  H30  H  HNH2  0   0.403  -11.1723   2.4569  -3.4658
 KP3  H31  H  HNH2  0   0.411   -9.8838   1.4338  -3.9781
 KP3  H32  H  HCR5  0   0.296   -5.9983  -0.4091  -1.6858

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
 KP3  O8   C31  single    1.400  0.020  1.400
 KP3  C41  N6   aromatic  1.322  0.020  1.322
 KP3  C41  N7   aromatic  1.331  0.020  1.331
 KP3  N6   C39  aromatic  1.332  0.020  1.332
 KP3  N7   C43  aromatic  1.338  0.020  1.338
 KP3  C31  C30  single    1.528  0.020  1.528
 KP3  C31  C32  single    1.533  0.020  1.533
 KP3  C30  N4   single    1.459  0.020  1.459
 KP3  C30  O6   single    1.395  0.020  1.395
 KP3  C39  N4   aromatic  1.363  0.020  1.363
 KP3  C39  C38  aromatic  1.386  0.020  1.386
 KP3  N4   C36  aromatic  1.368  0.020  1.368
 KP3  C43  C38  aromatic  1.407  0.020  1.407
 KP3  C43  N8   single    1.334  0.020  1.334
 KP3  O6   C28  single    1.427  0.020  1.427
 KP3  O7   C32  single    1.398  0.020  1.398
 KP3  C32  C28  single    1.526  0.020  1.526
 KP3  C38  N5   aromatic  1.370  0.020  1.370
 KP3  C28  C27  single    1.507  0.020  1.507
 KP3  C36  N5   aromatic  1.301  0.020  1.301
 KP3  C27  O5   single    1.403  0.020  1.403
 KP3  O5   C25  single    1.403  0.020  1.403
 KP3  O1   C9   single    1.427  0.020  1.427
 KP3  O1   C7   single    1.347  0.020  1.347
 KP3  C9   C5   single    1.495  0.020  1.495
 KP3  N3   C23  aromatic  1.348  0.020  1.348
 KP3  N3   N2   aromatic  1.290  0.020  1.290
 KP3  O2   C7   double    1.202  0.020  1.202
 KP3  C7   C6   single    1.461  0.020  1.461
 KP3  C25  C23  single    1.488  0.020  1.488
 KP3  C5   C6   aromatic  1.383  0.020  1.383
 KP3  C5   C4   aromatic  1.379  0.020  1.379
 KP3  C23  C24  aromatic  1.371  0.020  1.371
 KP3  C12  C4   single    1.500  0.020  1.500
 KP3  N2   N1   aromatic  1.318  0.020  1.318
 KP3  C6   C1   aromatic  1.391  0.020  1.391
 KP3  C4   C3   aromatic  1.402  0.020  1.402
 KP3  C1   O3   single    1.338  0.020  1.338
 KP3  C1   C2   aromatic  1.400  0.020  1.400
 KP3  C24  N1   aromatic  1.344  0.020  1.344
 KP3  N1   C19  single    1.454  0.020  1.454
 KP3  C3   C2   aromatic  1.403  0.020  1.403
 KP3  C3   O4   single    1.359  0.020  1.359
 KP3  C14  O4   single    1.424  0.020  1.424
 KP3  C2   C15  single    1.510  0.020  1.510
 KP3  C19  C17  single    1.504  0.020  1.504
 KP3  C16  C15  single    1.502  0.020  1.502
 KP3  C16  C17  double    1.336  0.020  1.336
 KP3  C17  C18  single    1.498  0.020  1.498
 KP3  O3   H1   single    0.850  0.020  0.980
 KP3  C9   H2   single    0.970  0.020  1.090
 KP3  C9   H3   single    0.970  0.020  1.090
 KP3  C12  H4   single    0.970  0.020  1.090
 KP3  C12  H5   single    0.970  0.020  1.090
 KP3  C12  H6   single    0.970  0.020  1.090
 KP3  C14  H7   single    0.970  0.020  1.090
 KP3  C14  H8   single    0.970  0.020  1.090
 KP3  C14  H9   single    0.970  0.020  1.090
 KP3  C15  H10  single    0.970  0.020  1.090
 KP3  C15  H11  single    0.970  0.020  1.090
 KP3  C16  H12  single    0.930  0.020  1.080
 KP3  C18  H13  single    0.970  0.020  1.090
 KP3  C18  H14  single    0.970  0.020  1.090
 KP3  C18  H15  single    0.970  0.020  1.090
 KP3  C19  H16  single    0.970  0.020  1.090
 KP3  C19  H17  single    0.970  0.020  1.090
 KP3  C24  H18  single    0.930  0.020  1.080
 KP3  C25  H19  single    0.970  0.020  1.090
 KP3  C25  H20  single    0.970  0.020  1.090
 KP3  C27  H21  single    0.970  0.020  1.090
 KP3  C27  H22  single    0.970  0.020  1.090
 KP3  C28  H23  single    0.970  0.020  1.090
 KP3  C32  H24  single    0.970  0.020  1.090
 KP3  O7   H25  single    0.850  0.020  0.980
 KP3  C31  H26  single    0.970  0.020  1.090
 KP3  O8   H27  single    0.850  0.020  0.980
 KP3  C30  H28  single    0.970  0.020  1.090
 KP3  C41  H29  single    0.930  0.020  1.080
 KP3  N8   H30  single    0.860  0.020  1.020
 KP3  N8   H31  single    0.860  0.020  1.020
 KP3  C36  H32  single    0.930  0.020  1.080

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
 KP3  O1   C7   C6   107.79  3.000
 KP3  C6   C7   O2   130.88  3.000
 KP3  O1   C7   O2   121.33  3.000
 KP3  C5   C6   C1   121.39  3.000
 KP3  C1   C6   C7   130.16  3.000
 KP3  C5   C6   C7   108.43  3.000
 KP3  C2   C1   O3   123.53  3.000
 KP3  C2   C1   C6   118.18  3.000
 KP3  O3   C1   C6   118.28  3.000
 KP3  H1   O3   C1   111.36  3.000
 KP3  C9   O1   C7   111.73  3.000
 KP3  H3   C9   H2   108.45  3.000
 KP3  H3   C9   C5   112.92  3.000
 KP3  H2   C9   C5   112.71  3.000
 KP3  H3   C9   O1   109.05  3.000
 KP3  H2   C9   O1   109.07  3.000
 KP3  C5   C9   O1   104.50  3.000
 KP3  C4   C5   C9   129.77  3.000
 KP3  C4   C5   C6   122.67  3.000
 KP3  C9   C5   C6   107.55  3.000
 KP3  C3   C4   C12  121.96  3.000
 KP3  C3   C4   C5   115.43  3.000
 KP3  C12  C4   C5   122.60  3.000
 KP3  H6   C12  H5   107.51  3.000
 KP3  H6   C12  H4   106.98  3.000
 KP3  H5   C12  H4   107.30  3.000
 KP3  H6   C12  C4   111.16  3.000
 KP3  H5   C12  C4   111.57  3.000
 KP3  H4   C12  C4   112.06  3.000
 KP3  C2   C3   O4   118.49  3.000
 KP3  O4   C3   C4   117.84  3.000
 KP3  C2   C3   C4   123.65  3.000
 KP3  C14  O4   C3   114.51  3.000
 KP3  H9   C14  H8   108.93  3.000
 KP3  H9   C14  H7   108.96  3.000
 KP3  H8   C14  H7   108.54  3.000
 KP3  H9   C14  O4   107.07  3.000
 KP3  H8   C14  O4   111.52  3.000
 KP3  H7   C14  O4   111.75  3.000
 KP3  C15  C2   C3   121.38  3.000
 KP3  C15  C2   C1   119.96  3.000
 KP3  C3   C2   C1   118.67  3.000
 KP3  H11  C15  H10  105.61  3.000
 KP3  H11  C15  C16  111.53  3.000
 KP3  H10  C15  C16  107.46  3.000
 KP3  H11  C15  C2   110.12  3.000
 KP3  H10  C15  C2   109.49  3.000
 KP3  C16  C15  C2   112.36  3.000
 KP3  H12  C16  C17  117.98  3.000
 KP3  H12  C16  C15  114.74  3.000
 KP3  C17  C16  C15  127.27  3.000
 KP3  C19  C17  C18  115.28  3.000
 KP3  C18  C17  C16  125.85  3.000
 KP3  C19  C17  C16  118.87  3.000
 KP3  H15  C18  H14  107.13  3.000
 KP3  H15  C18  H13  107.82  3.000
 KP3  H14  C18  H13  106.89  3.000
 KP3  H15  C18  C17  113.07  3.000
 KP3  H14  C18  C17  110.80  3.000
 KP3  H13  C18  C17  110.86  3.000
 KP3  H17  C19  H16  107.85  3.000
 KP3  H17  C19  N1   108.61  3.000
 KP3  H16  C19  N1   106.56  3.000
 KP3  H17  C19  C17  111.60  3.000
 KP3  H16  C19  C17  110.61  3.000
 KP3  N1   C19  C17  111.40  3.000
 KP3  N2   N1   C24  111.14  3.000
 KP3  C24  N1   C19  128.57  3.000
 KP3  N2   N1   C19  120.29  3.000
 KP3  H18  C24  C23  133.27  3.000
 KP3  H18  C24  N1   122.83  3.000
 KP3  C23  C24  N1   103.90  3.000
 KP3  C25  C23  N3   122.87  3.000
 KP3  C25  C23  C24  129.25  3.000
 KP3  N3   C23  C24  107.87  3.000
 KP3  N2   N3   C23  109.24  3.000
 KP3  N3   N2   N1   107.85  3.000
 KP3  H20  C25  H19  106.50  3.000
 KP3  H20  C25  O5   110.66  3.000
 KP3  H19  C25  O5   111.81  3.000
 KP3  H20  C25  C23  110.12  3.000
 KP3  H19  C25  C23  109.74  3.000
 KP3  O5   C25  C23  108.02  3.000
 KP3  C27  O5   C25  113.01  3.000
 KP3  H22  C27  H21  106.87  3.000
 KP3  H22  C27  C28  108.16  3.000
 KP3  H21  C27  C28  110.39  3.000
 KP3  H22  C27  O5   111.18  3.000
 KP3  H21  C27  O5   111.21  3.000
 KP3  C28  C27  O5   108.99  3.000
 KP3  H23  C28  O6   109.29  3.000
 KP3  H23  C28  C32  109.55  3.000
 KP3  O6   C28  C32  104.92  3.000
 KP3  H23  C28  C27  109.03  3.000
 KP3  C32  C28  C27  113.40  3.000
 KP3  O6   C28  C27  110.55  3.000
 KP3  H24  C32  C31  109.18  3.000
 KP3  H24  C32  O7   111.49  3.000
 KP3  C31  C32  O7   113.99  3.000
 KP3  H24  C32  C28  110.05  3.000
 KP3  O7   C32  C28  110.21  3.000
 KP3  C31  C32  C28  101.46  3.000
 KP3  H25  O7   C32  108.94  3.000
 KP3  H26  C31  C30  112.03  3.000
 KP3  H26  C31  O8   111.98  3.000
 KP3  C30  C31  O8   107.49  3.000
 KP3  H26  C31  C32  112.62  3.000
 KP3  C30  C31  C32  101.06  3.000
 KP3  O8   C31  C32  111.06  3.000
 KP3  H27  O8   C31  107.93  3.000
 KP3  H28  C30  N4   106.98  3.000
 KP3  H28  C30  O6   110.75  3.000
 KP3  N4   C30  O6   109.12  3.000
 KP3  H28  C30  C31  111.35  3.000
 KP3  O6   C30  C31  106.97  3.000
 KP3  N4   C30  C31  111.69  3.000
 KP3  C30  O6   C28  111.19  3.000
 KP3  C36  N4   C39  106.22  3.000
 KP3  C36  N4   C30  128.96  3.000
 KP3  C39  N4   C30  124.82  3.000
 KP3  C38  C39  N6   126.69  3.000
 KP3  C38  C39  N4   105.30  3.000
 KP3  N6   C39  N4   128.01  3.000
 KP3  C41  N6   C39  111.55  3.000
 KP3  H29  C41  N7   115.40  3.000
 KP3  H29  C41  N6   116.18  3.000
 KP3  N7   C41  N6   128.42  3.000
 KP3  C43  N7   C41  119.28  3.000
 KP3  C38  C43  N8   122.80  3.000
 KP3  N8   C43  N7   119.29  3.000
 KP3  C38  C43  N7   117.90  3.000
 KP3  H31  N8   H30  117.99  3.000
 KP3  H31  N8   C43  120.90  3.000
 KP3  H30  N8   C43  119.97  3.000
 KP3  N5   C38  C43  133.12  3.000
 KP3  N5   C38  C39  110.72  3.000
 KP3  C43  C38  C39  116.16  3.000
 KP3  C36  N5   C38  104.42  3.000
 KP3  H32  C36  N5   124.58  3.000
 KP3  H32  C36  N4   122.07  3.000
 KP3  N5   C36  N4   113.35  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
 KP3  CONST_01  C3   C4   C5   C6      0.00   0.0  0
 KP3  CONST_02  C3   C2   C1   C6      0.00   0.0  0
 KP3  CONST_03  C4   C5   C6   C1      0.00   0.0  0
 KP3  CONST_04  C4   C3   C2   C1      0.00   0.0  0
 KP3  CONST_05  C2   C1   C6   C5      0.00   0.0  0
 KP3  CONST_06  C2   C3   C4   C5      0.00   0.0  0
 KP3  CONST_07  C23  N3   N2   N1      0.00   0.0  0
 KP3  CONST_08  N3   C23  C24  N1      0.00   0.0  0
 KP3  CONST_09  N2   N3   C23  C24     0.00   0.0  0
 KP3  CONST_10  N3   N2   N1   C24     0.00   0.0  0
 KP3  CONST_11  N2   N1   C24  C23     0.00   0.0  0
 KP3  CONST_12  C41  N6   C39  N4    180.00   0.0  0
 KP3  CONST_13  C43  C38  C39  N4    180.00   0.0  0
 KP3  CONST_14  N5   C38  C39  N4      0.00   0.0  0
 KP3  CONST_15  C38  N5   C36  N4      0.00   0.0  0
 KP3  CONST_16  N7   C41  N6   C39     0.00   0.0  0
 KP3  CONST_17  N5   C36  N4   C39     0.00   0.0  0
 KP3  CONST_18  N7   C43  C38  C39     0.00   0.0  0
 KP3  CONST_19  C36  N5   C38  C39     0.00   0.0  0
 KP3  CONST_20  C43  N7   C41  N6      0.00   0.0  0
 KP3  CONST_21  C36  N4   C39  N6    180.00   0.0  0
 KP3  CONST_22  C43  C38  C39  N6      0.00   0.0  0
 KP3  CONST_23  N5   C38  C39  N6    180.00   0.0  0
 KP3  CONST_24  C38  C39  N6   C41     0.00   0.0  0
 KP3  CONST_25  C38  C43  N7   C41     0.00   0.0  0
 KP3  CONST_26  N5   C38  C43  N7    180.00   0.0  0
 KP3  CONST_27  C36  N5   C38  C43   180.00   0.0  0
 KP3  CONST_28  C36  N4   C39  C38     0.00   0.0  0
 KP3  CONST_29  N6   C39  N4   C30     0.00   0.0  0
 KP3  CONST_30  C38  C39  N4   C30   180.00   0.0  0
 KP3  CONST_31  N5   C36  N4   C30   180.00   0.0  0
 KP3  CONST_32  O3   C1   C6   C7      0.00   0.0  0
 KP3  CONST_33  C12  C4   C5   C6    180.00   0.0  0
 KP3  CONST_34  C15  C2   C1   C6    180.00   0.0  0
 KP3  CONST_35  O4   C3   C2   C1    180.00   0.0  0
 KP3  CONST_36  C5   C6   C1   O3    180.00   0.0  0
 KP3  CONST_37  C3   C2   C1   O3    180.00   0.0  0
 KP3  CONST_38  C12  C4   C5   C9      0.00   0.0  0
 KP3  CONST_39  O4   C3   C4   C5    180.00   0.0  0
 KP3  CONST_40  C15  C2   C3   C4    180.00   0.0  0
 KP3  CONST_41  C2   C3   C4   C12   180.00   0.0  0
 KP3  CONST_42  N3   N2   N1   C19   180.00   0.0  0
 KP3  CONST_43  C23  C24  N1   C19   180.00   0.0  0
 KP3  CONST_44  C25  C23  C24  N1    180.00   0.0  0
 KP3  CONST_45  C25  C23  N3   N2    180.00   0.0  0
 KP3  CONST_46  N8   C43  C38  C39   180.00   0.0  0
 KP3  CONST_47  N8   C43  N7   C41   180.00   0.0  0
 KP3  CONST_48  N5   C38  C43  N8      0.00   0.0  0
 KP3  CONST_49  H18  C24  C23  N3    180.00   0.0  0
 KP3  CONST_50  H32  C36  N4   C30     0.00   0.0  0
 KP3  CONST_51  H29  C41  N6   C39   180.00   0.0  0
 KP3  CONST_52  H30  N8   C43  N7      0.00   0.0  0
 KP3  CONST_53  H31  N8   C43  N7    180.00   0.0  0
 KP3  Var_01    C5   C9   O1   C7      0.10  30.0  1
 KP3  Var_02    O1   C9   C5   C6     -0.09  30.0  1
 KP3  Var_03    O1   C7   C6   C1   -178.77  30.0  1
 KP3  Var_04    C16  C15  C2   C1     58.50  30.0  2
 KP3  Var_05    C2   C3   O4   C14   -92.33  30.0  3
 KP3  Var_06    N2   N1   C19  C17   -63.74  30.0  1
 KP3  Var_07    O5   C25  C23  C24    24.30  30.0  2
 KP3  Var_08    H4   C12  C4   C5    105.34  30.0  2
 KP3  Var_09    C17  C16  C15  C2   -132.82  30.0  2
 KP3  Var_10    N1   C19  C17  C16   119.97  30.0  2
 KP3  Var_11    C28  C27  O5   C25   175.82  30.0  1
 KP3  Var_12    H7   C14  O4   C3    -59.63  30.0  3
 KP3  Var_13    C19  C17  C16  C15  -179.56   0.0  2
 KP3  Var_14    H13  C18  C17  C16   135.10  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
 KP3  chir_01  C28  O6  C32  C27  negativ
 KP3  chir_02  C32  O7  C28  C31  positiv
 KP3  chir_03  C31  O8  C32  C30  positiv
 KP3  chir_04  C30  O6  N4   C31  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
 KP3  plan-1  C19  0.020
 KP3  plan-1  N1   0.020
 KP3  plan-1  C24  0.020
 KP3  plan-1  C23  0.020
 KP3  plan-1  N3   0.020
 KP3  plan-1  N2   0.020
 KP3  plan-1  C25  0.020
 KP3  plan-1  H18  0.020
 KP3  plan-2  C7   0.020
 KP3  plan-2  C6   0.020
 KP3  plan-2  C1   0.020
 KP3  plan-2  O3   0.020
 KP3  plan-2  C9   0.020
 KP3  plan-2  C5   0.020
 KP3  plan-2  C4   0.020
 KP3  plan-2  C12  0.020
 KP3  plan-2  C3   0.020
 KP3  plan-2  O4   0.020
 KP3  plan-2  C2   0.020
 KP3  plan-2  C15  0.020
 KP3  plan-3  C30  0.020
 KP3  plan-3  N4   0.020
 KP3  plan-3  C39  0.020
 KP3  plan-3  N6   0.020
 KP3  plan-3  C41  0.020
 KP3  plan-3  N7   0.020
 KP3  plan-3  C43  0.020
 KP3  plan-3  N8   0.020
 KP3  plan-3  C38  0.020
 KP3  plan-3  N5   0.020
 KP3  plan-3  C36  0.020
 KP3  plan-3  H29  0.020
 KP3  plan-3  H32  0.020
 KP3  plan-4  C43  0.020
 KP3  plan-4  N8   0.020
 KP3  plan-4  H30  0.020
 KP3  plan-4  H31  0.020
 KP3  plan-5  O2   0.020
 KP3  plan-5  C7   0.020
 KP3  plan-5  C6   0.020
 KP3  plan-5  O1   0.020
 KP3  plan-6  C15  0.020
 KP3  plan-6  C16  0.020
 KP3  plan-6  C17  0.020
 KP3  plan-6  C18  0.020
 KP3  plan-6  C19  0.020
 KP3  plan-6  H12  0.020

