# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version 1.18.1-3865-
#   - file written: Sat Jun 13 06:48:52 2020
#   Inital geometry file: a 309 line input string
#   Ligand name: "~{N}-[2-[[4-[[3-[3-[[4-[(2-acetamidoethylamino)methyl]-5-[(5-cyanopyridin-3-yl)methoxy]-2-methyl-phenoxy]methyl]-2-methyl-phenyl]-2-methyl-phenyl]methoxy]-2-[(5-cyanopyridin-3-yl)methoxy]-5-methyl-phenyl]methylamino]ethyl]ethanamide"
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CC(=O)NCCNCc1cc(C)c(OCc2cccc(c2C)c3cccc(COc4cc(OCc5cncc(c5)C#N)c(CNCCNC(C)=O)cc4C)c3C)cc1OCc6cncc(c6)C#N
#
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
 KDW  KDW  "~{N}-[2-[[4-[[3-[3-[[4-[(2-acetamidoethylamino)methyl]-5-[(5-cyanopyridin-3-yl)methoxy]-2-methyl-phenoxy]methyl]-2-methyl-phenyl]-2-methyl-phenyl]methoxy]-2-[(5-cyanopyridin-3-yl)methoxy]-5-methyl-phenyl]methylamino]ethyl]ethanamide"
  ligand  126  68  .  2022-07-25  2022-07-26
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as OK (reasonable std)
;

data_comp_KDW
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
 KDW  N1   N  NH1   0  -0.605   -9.2353  -1.3520   1.0219
 KDW  N3   N  NS    0  -0.263   -9.8005  -5.2706  -2.4340
 KDW  C4   C  CH2   0  -0.327   -9.5243   0.0060   0.5717
 KDW  C5   C  CR6   0  -0.021   -8.3216   0.9023   0.6682
 KDW  C6   C  CR6   0   0.398   -7.2958   0.8266  -0.2753
 KDW  C7   C  CH2   0  -0.215   -6.4505  -0.3459  -2.1891
 KDW  C8   C  CR6   0  -0.027   -6.8884  -1.5215  -3.0131
 KDW  C10  C  CR16  0  -0.025   -7.5542  -3.6463  -4.6078
 KDW  C13  C  CSP   0   0.078   -9.0483  -4.5094  -2.8601
 KDW  C15  C  CR6   0   0.401   -6.0769   2.5650   0.8533
 KDW  C1   C  C     0   0.517  -11.9695  -4.9980   1.2499
 KDW  C11  C  CR6   0  -0.058   -8.1228  -3.5389  -3.3409
 KDW  C12  C  CR16  0  -0.144   -7.7825  -2.4603  -2.5311
 KDW  C14  C  CR16  0  -0.535   -6.1749   1.6459  -0.1893
 KDW  C16  C  CH2   0  -0.220   -3.9452   3.3121   0.1117
 KDW  C2   C  CH2   0  -0.321   -9.8920  -3.7091   1.0268
 KDW  C3   C  CH2   0  -0.277  -10.2675  -2.2874   0.6232
 KDW  C9   C  CR16  0  -0.058   -6.3829  -1.7190  -4.2947
 KDW  N2   N  N     0  -0.390   -6.6998  -2.7494  -5.0679
 KDW  O1   O  O2    0  -0.486   -7.4746  -0.0794  -1.2629
 KDW  O2   O  O2    0  -0.475   -5.0301   3.4013   1.0035
 KDW  O3   O  O2    0  -0.477    5.0628   3.3832  -1.1282
 KDW  N    N  NH1   0  -0.636  -10.8536  -4.6841   0.5710
 KDW  C    C  CH3   0  -0.777  -12.8770  -5.9971   0.5757
 KDW  O    O  O     0  -0.508  -12.2384  -4.5189   2.3441
 KDW  C17  C  CR6   0   0.037   -2.9070   4.3401   0.4700
 KDW  C18  C  CR16  0  -0.321   -3.1738   5.3544   1.3808
 KDW  C19  C  CR16  0  -0.244   -2.2054   6.3042   1.6723
 KDW  C20  C  CR16  0  -0.291   -0.9672   6.2355   1.0594
 KDW  C21  C  CR6   0   0.012   -0.6803   5.2194   0.1494
 KDW  C22  C  CR6   0   0.051   -1.6570   4.2674  -0.1630
 KDW  C23  C  CH3   0  -0.774   -1.3919   3.1682  -1.1528
 KDW  C24  C  CR6   0   0.011    0.6693   5.1979  -0.4745
 KDW  C25  C  CR16  0  -0.291    0.9812   6.1854  -1.4076
 KDW  C26  C  CR16  0  -0.244    2.2274   6.2204  -2.0070
 KDW  C27  C  CR16  0  -0.323    3.1808   5.2681  -1.6759
 KDW  C28  C  CR6   0   0.037    2.8890   4.2824  -0.7422
 KDW  C29  C  CR6   0   0.051    1.6278   4.2389  -0.1282
 KDW  C30  C  CH3   0  -0.772    1.3335   3.1633   0.8788
 KDW  C31  C  CH2   0  -0.217    3.9042   3.2471  -0.3425
 KDW  C32  C  CR6   0   0.403    6.0917   2.5318  -0.9359
 KDW  C33  C  CR16  0  -0.534    6.0948   1.5530   0.0554
 KDW  C34  C  CR6   0   0.382    7.1996   0.7175   0.1923
 KDW  C35  C  CR6   0  -0.004    8.3050   0.8421  -0.6509
 KDW  C36  C  CH2   0  -0.334    9.5010  -0.0569  -0.4994
 KDW  C37  C  CH2   0  -0.268   10.3563  -2.2973  -0.7051
 KDW  C38  C  CH2   0  -0.308   10.0272  -3.7132  -1.1641
 KDW  C39  C  C     0   0.520   12.1476  -4.8353  -1.6909
 KDW  C40  C  CH3   0  -0.776   13.1765  -5.8213  -1.1960
 KDW  C41  C  CR16  0  -0.332    8.2552   1.8264  -1.6303
 KDW  C42  C  CR6   0  -0.020    7.1778   2.6851  -1.8020
 KDW  C43  C  CH3   0  -0.715    7.1703   3.7403  -2.8684
 KDW  C44  C  CH2   0  -0.273    6.1676  -0.5041   1.9699
 KDW  C45  C  CR6   0   0.016    6.5270  -1.6913   2.8071
 KDW  C46  C  CR16  0  -0.058    6.1405  -2.9726   2.4298
 KDW  C47  C  CR16  0  -0.024    7.1827  -3.9463   4.1986
 KDW  C48  C  CR6   0  -0.077    7.6235  -2.7077   4.6652
 KDW  C49  C  CR16  0  -0.143    7.2905  -1.5592   3.9546
 KDW  C50  C  CSP   0   0.055    8.4025  -2.6321   5.8562
 KDW  C51  C  CR6   0  -0.019   -7.0851   2.6740   1.8163
 KDW  C52  C  CR16  0  -0.328   -8.1797   1.8293   1.6933
 KDW  C53  C  CH3   0  -0.715   -6.9848   3.6753   2.9287
 KDW  N4   N  NH1   0  -0.598    9.2349  -1.4145  -0.9576
 KDW  N5   N  NH1   0  -0.622   11.0905  -4.6488  -0.8830
 KDW  N6   N  N     0  -0.391    6.4556  -4.0721   3.1034
 KDW  N7   N  NS    0  -0.238    9.0320  -2.5788   6.8191
 KDW  O4   O  O     0  -0.510   12.2742  -4.2568  -2.7628
 KDW  O5   O  O2    0  -0.470    7.2781  -0.2565   1.1278
 KDW  H1   H  HNH1  0   0.347   -8.3482  -1.6480   0.6322
 KDW  H3   H  HCH2  0   0.209   -9.9081   0.0166  -0.4591
 KDW  H4   H  HCH2  0   0.240  -10.3247   0.4129   1.1958
 KDW  H5   H  HCH2  0   0.263   -5.5107  -0.5883  -1.6787
 KDW  H6   H  HCH2  0   0.257   -6.2608   0.5166  -2.8372
 KDW  H7   H  HCR6  0   0.296   -7.8058  -4.4769  -5.2565
 KDW  H8   H  HCR6  0   0.268   -8.2128  -2.3671  -1.5443
 KDW  H9   H  HCR6  0   0.309   -5.3959   1.5732  -0.9348
 KDW  H10  H  HCH2  0   0.242   -3.5103   2.3054   0.1470
 KDW  H11  H  HCH2  0   0.245   -4.2820   3.4771  -0.9208
 KDW  H12  H  HCH2  0   0.241   -8.9236  -3.9755   0.5961
 KDW  H13  H  HCH2  0   0.254   -9.7851  -3.7756   2.1094
 KDW  H14  H  HCH2  0   0.241  -11.2043  -2.0081   1.1137
 KDW  H15  H  HCH2  0   0.189  -10.4705  -2.2606  -0.4613
 KDW  H16  H  HCR6  0   0.285   -5.6864  -1.0013  -4.7158
 KDW  H17  H  HNH1  0   0.408  -10.7105  -5.0852  -0.3428
 KDW  H18  H  HCH3  0   0.244  -12.5158  -6.3342  -0.3940
 KDW  H19  H  HCH3  0   0.266  -13.0020  -6.8677   1.2192
 KDW  H20  H  HCH3  0   0.265  -13.8622  -5.5518   0.4379
 KDW  H21  H  HCR6  0   0.255   -4.1370   5.4130   1.8684
 KDW  H22  H  HCR6  0   0.254   -2.4177   7.0943   2.3809
 KDW  H23  H  HCR6  0   0.247   -0.2043   6.9681   1.2921
 KDW  H24  H  HCH3  0   0.252   -1.3288   2.1959  -0.6575
 KDW  H25  H  HCH3  0   0.252   -2.1869   3.0937  -1.8975
 KDW  H26  H  HCH3  0   0.264   -0.4594   3.3162  -1.6918
 KDW  H27  H  HCR6  0   0.247    0.2323   6.9230  -1.6683
 KDW  H28  H  HCR6  0   0.254    2.4585   6.9879  -2.7343
 KDW  H29  H  HCR6  0   0.256    4.1512   5.3032  -2.1509
 KDW  H30  H  HCH3  0   0.252    2.1107   3.0993   1.6431
 KDW  H31  H  HCH3  0   0.264    0.3897   3.3279   1.3921
 KDW  H32  H  HCH3  0   0.252    1.2758   2.1812   0.4025
 KDW  H33  H  HCH2  0   0.242    3.4822   2.2407  -0.4611
 KDW  H34  H  HCH2  0   0.242    4.1471   3.3662   0.7220
 KDW  H35  H  HCR6  0   0.307    5.2487   1.4458   0.7192
 KDW  H36  H  HCH2  0   0.238   10.3216   0.3471  -1.0984
 KDW  H37  H  HCH2  0   0.207    9.8497  -0.0371   0.5446
 KDW  H38  H  HCH2  0   0.195   10.6513  -2.3215   0.3562
 KDW  H39  H  HCH2  0   0.227   11.2242  -1.9313  -1.2611
 KDW  H40  H  HCH2  0   0.243    9.1321  -4.0702  -0.6509
 KDW  H41  H  HCH2  0   0.245    9.8087  -3.7169  -2.2318
 KDW  H42  H  HCH3  0   0.264   14.1421  -5.3227  -1.1126
 KDW  H43  H  HCH3  0   0.247   12.9328  -6.2621  -0.2313
 KDW  H44  H  HCH3  0   0.265   13.2885  -6.6241  -1.9245
 KDW  H45  H  HCR6  0   0.245    9.1056   1.9304  -2.2956
 KDW  H46  H  HCH3  0   0.240    6.3063   3.6486  -3.5283
 KDW  H47  H  HCH3  0   0.240    7.1407   4.7461  -2.4447
 KDW  H48  H  HCH3  0   0.243    8.0664   3.6697  -3.4834
 KDW  H49  H  HCH2  0   0.255    5.2688  -0.7155   1.3816
 KDW  H50  H  HCH2  0   0.253    5.9588   0.3626   2.6054
 KDW  H51  H  HCR6  0   0.284    5.5396  -3.1119   1.5369
 KDW  H52  H  HCR6  0   0.296    7.4319  -4.8526   4.7379
 KDW  H53  H  HCR6  0   0.298    7.6167  -0.5857   4.2978
 KDW  H54  H  HCR6  0   0.247   -8.9680   1.8993   2.4349
 KDW  H55  H  HCH3  0   0.241   -6.9650   4.6994   2.5508
 KDW  H56  H  HCH3  0   0.243   -7.8398   3.5886   3.5973
 KDW  H57  H  HCH3  0   0.240   -6.0817   3.5400   3.5260
 KDW  H58  H  HNH1  0   0.340    8.4313  -1.7688  -0.4516
 KDW  H60  H  HNH1  0   0.402   11.0711  -5.1244   0.0036

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
 KDW  C40  C39  single    1.509  0.020  1.509
 KDW  N5   C39  single    1.344  0.020  1.344
 KDW  N5   C38  single    1.444  0.020  1.444
 KDW  C39  O4   double    1.225  0.020  1.225
 KDW  C38  C37  single    1.524  0.020  1.524
 KDW  C36  N4   single    1.457  0.020  1.457
 KDW  C36  C35  single    1.504  0.020  1.504
 KDW  N4   C37  single    1.449  0.020  1.449
 KDW  C35  C41  aromatic  1.390  0.020  1.390
 KDW  C35  C34  aromatic  1.396  0.020  1.396
 KDW  C41  C42  aromatic  1.388  0.020  1.388
 KDW  O5   C34  single    1.353  0.020  1.353
 KDW  O5   C44  single    1.415  0.020  1.415
 KDW  C43  C42  single    1.500  0.020  1.500
 KDW  C42  C32  aromatic  1.398  0.020  1.398
 KDW  C34  C33  aromatic  1.392  0.020  1.392
 KDW  C46  N6   aromatic  1.327  0.020  1.327
 KDW  C46  C45  aromatic  1.391  0.020  1.391
 KDW  N6   C47  aromatic  1.321  0.020  1.321
 KDW  C44  C45  single    1.497  0.020  1.497
 KDW  C45  C49  aromatic  1.385  0.020  1.385
 KDW  C47  C48  aromatic  1.395  0.020  1.395
 KDW  C32  C33  aromatic  1.393  0.020  1.393
 KDW  C32  O3   single    1.349  0.020  1.349
 KDW  C49  C48  aromatic  1.391  0.020  1.391
 KDW  C48  C50  single    1.425  0.020  1.425
 KDW  C50  N7   triple    1.152  0.020  1.152
 KDW  O3   C31  single    1.406  0.020  1.406
 KDW  C31  C28  single    1.504  0.020  1.504
 KDW  C27  C28  aromatic  1.389  0.020  1.389
 KDW  C27  C26  aromatic  1.388  0.020  1.388
 KDW  C28  C29  aromatic  1.403  0.020  1.403
 KDW  C26  C25  aromatic  1.383  0.020  1.383
 KDW  C29  C30  single    1.503  0.020  1.503
 KDW  C29  C24  aromatic  1.399  0.020  1.399
 KDW  C25  C24  aromatic  1.394  0.020  1.394
 KDW  C24  C21  single    1.487  0.020  1.487
 KDW  C21  C20  aromatic  1.394  0.020  1.394
 KDW  C21  C22  aromatic  1.399  0.020  1.399
 KDW  C20  C19  aromatic  1.383  0.020  1.383
 KDW  C23  C22  single    1.503  0.020  1.503
 KDW  C22  C17  aromatic  1.403  0.020  1.403
 KDW  C19  C18  aromatic  1.387  0.020  1.387
 KDW  C17  C18  aromatic  1.389  0.020  1.389
 KDW  C17  C16  single    1.504  0.020  1.504
 KDW  C16  O2   single    1.407  0.020  1.407
 KDW  O2   C15  single    1.348  0.020  1.348
 KDW  C15  C14  aromatic  1.393  0.020  1.393
 KDW  C15  C51  aromatic  1.398  0.020  1.398
 KDW  C14  C6   aromatic  1.391  0.020  1.391
 KDW  C53  C51  single    1.500  0.020  1.500
 KDW  N3   C13  triple    1.152  0.020  1.152
 KDW  C51  C52  aromatic  1.388  0.020  1.388
 KDW  C7   C8   single    1.501  0.020  1.501
 KDW  C7   O1   single    1.406  0.020  1.406
 KDW  C12  C8   aromatic  1.383  0.020  1.383
 KDW  C12  C11  aromatic  1.391  0.020  1.391
 KDW  C13  C11  single    1.425  0.020  1.425
 KDW  C6   O1   single    1.352  0.020  1.352
 KDW  C6   C5   aromatic  1.396  0.020  1.396
 KDW  C8   C9   aromatic  1.392  0.020  1.392
 KDW  C11  C10  aromatic  1.393  0.020  1.393
 KDW  C52  C5   aromatic  1.389  0.020  1.389
 KDW  C5   C4   single    1.503  0.020  1.503
 KDW  C9   N2   aromatic  1.327  0.020  1.327
 KDW  C10  N2   aromatic  1.321  0.020  1.321
 KDW  C4   N1   single    1.460  0.020  1.460
 KDW  N1   C3   single    1.449  0.020  1.449
 KDW  C2   C3   single    1.525  0.020  1.525
 KDW  C2   N    single    1.443  0.020  1.443
 KDW  N    C1   single    1.343  0.020  1.343
 KDW  O    C1   double    1.224  0.020  1.224
 KDW  C1   C    single    1.509  0.020  1.509
 KDW  N1   H1   single    0.890  0.020  1.040
 KDW  C4   H3   single    0.970  0.020  1.090
 KDW  C4   H4   single    0.970  0.020  1.090
 KDW  C7   H5   single    0.970  0.020  1.090
 KDW  C7   H6   single    0.970  0.020  1.090
 KDW  C10  H7   single    0.930  0.020  1.080
 KDW  C12  H8   single    0.930  0.020  1.080
 KDW  C14  H9   single    0.930  0.020  1.080
 KDW  C16  H10  single    0.970  0.020  1.090
 KDW  C16  H11  single    0.970  0.020  1.090
 KDW  C2   H12  single    0.970  0.020  1.090
 KDW  C2   H13  single    0.970  0.020  1.090
 KDW  C3   H14  single    0.970  0.020  1.090
 KDW  C3   H15  single    0.970  0.020  1.090
 KDW  C9   H16  single    0.930  0.020  1.080
 KDW  N    H17  single    0.860  0.020  1.020
 KDW  C    H18  single    0.970  0.020  1.090
 KDW  C    H19  single    0.970  0.020  1.090
 KDW  C    H20  single    0.970  0.020  1.090
 KDW  C18  H21  single    0.930  0.020  1.080
 KDW  C19  H22  single    0.930  0.020  1.080
 KDW  C20  H23  single    0.930  0.020  1.080
 KDW  C23  H24  single    0.970  0.020  1.090
 KDW  C23  H25  single    0.970  0.020  1.090
 KDW  C23  H26  single    0.970  0.020  1.090
 KDW  C25  H27  single    0.930  0.020  1.080
 KDW  C26  H28  single    0.930  0.020  1.080
 KDW  C27  H29  single    0.930  0.020  1.080
 KDW  C30  H30  single    0.970  0.020  1.090
 KDW  C30  H31  single    0.970  0.020  1.090
 KDW  C30  H32  single    0.970  0.020  1.090
 KDW  C31  H33  single    0.970  0.020  1.090
 KDW  C31  H34  single    0.970  0.020  1.090
 KDW  C33  H35  single    0.930  0.020  1.080
 KDW  C36  H36  single    0.970  0.020  1.090
 KDW  C36  H37  single    0.970  0.020  1.090
 KDW  C37  H38  single    0.970  0.020  1.090
 KDW  C37  H39  single    0.970  0.020  1.090
 KDW  C38  H40  single    0.970  0.020  1.090
 KDW  C38  H41  single    0.970  0.020  1.090
 KDW  C40  H42  single    0.970  0.020  1.090
 KDW  C40  H43  single    0.970  0.020  1.090
 KDW  C40  H44  single    0.970  0.020  1.090
 KDW  C41  H45  single    0.930  0.020  1.080
 KDW  C43  H46  single    0.970  0.020  1.090
 KDW  C43  H47  single    0.970  0.020  1.090
 KDW  C43  H48  single    0.970  0.020  1.090
 KDW  C44  H49  single    0.970  0.020  1.090
 KDW  C44  H50  single    0.970  0.020  1.090
 KDW  C46  H51  single    0.930  0.020  1.080
 KDW  C47  H52  single    0.930  0.020  1.080
 KDW  C49  H53  single    0.930  0.020  1.080
 KDW  C52  H54  single    0.930  0.020  1.080
 KDW  C53  H55  single    0.970  0.020  1.090
 KDW  C53  H56  single    0.970  0.020  1.090
 KDW  C53  H57  single    0.970  0.020  1.090
 KDW  N4   H58  single    0.890  0.020  1.040
 KDW  N5   H60  single    0.860  0.020  1.020

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
 KDW  H1   N1   C3   109.23  3.000
 KDW  H1   N1   C4   109.06  3.000
 KDW  C3   N1   C4   112.01  3.000
 KDW  H4   C4   H3   106.01  3.000
 KDW  H4   C4   C5   109.10  3.000
 KDW  H3   C4   C5   109.48  3.000
 KDW  H4   C4   N1   108.37  3.000
 KDW  H3   C4   N1   111.54  3.000
 KDW  C5   C4   N1   112.13  3.000
 KDW  C52  C5   C6   117.38  3.000
 KDW  C52  C5   C4   121.80  3.000
 KDW  C6   C5   C4   120.82  3.000
 KDW  O1   C6   C14  123.12  3.000
 KDW  O1   C6   C5   115.65  3.000
 KDW  C14  C6   C5   121.23  3.000
 KDW  H6   C7   H5   107.52  3.000
 KDW  H6   C7   O1   111.51  3.000
 KDW  H5   C7   O1   111.06  3.000
 KDW  H6   C7   C8   110.02  3.000
 KDW  H5   C7   C8   109.42  3.000
 KDW  O1   C7   C8   107.31  3.000
 KDW  C9   C8   C12  117.35  3.000
 KDW  C9   C8   C7   120.71  3.000
 KDW  C12  C8   C7   121.93  3.000
 KDW  H7   C10  N2   117.52  3.000
 KDW  H7   C10  C11  120.59  3.000
 KDW  N2   C10  C11  121.89  3.000
 KDW  C11  C13  N3   180.00  3.000
 KDW  C51  C15  O2   115.77  3.000
 KDW  C51  C15  C14  121.06  3.000
 KDW  O2   C15  C14  123.17  3.000
 KDW  O    C1   C    121.76  3.000
 KDW  C    C1   N    115.38  3.000
 KDW  O    C1   N    122.87  3.000
 KDW  C12  C11  C13  119.38  3.000
 KDW  C13  C11  C10  121.31  3.000
 KDW  C12  C11  C10  119.31  3.000
 KDW  H8   C12  C11  120.08  3.000
 KDW  H8   C12  C8   121.14  3.000
 KDW  C11  C12  C8   118.78  3.000
 KDW  H9   C14  C15  120.65  3.000
 KDW  H9   C14  C6   119.90  3.000
 KDW  C15  C14  C6   119.44  3.000
 KDW  H11  C16  H10  106.84  3.000
 KDW  H11  C16  C17  109.44  3.000
 KDW  H10  C16  C17  110.22  3.000
 KDW  H11  C16  O2   110.48  3.000
 KDW  H10  C16  O2   110.08  3.000
 KDW  C17  C16  O2   109.74  3.000
 KDW  H13  C2   H12  106.84  3.000
 KDW  H13  C2   N    109.75  3.000
 KDW  H12  C2   N    107.54  3.000
 KDW  H13  C2   C3   110.12  3.000
 KDW  H12  C2   C3   109.95  3.000
 KDW  N    C2   C3   112.46  3.000
 KDW  H15  C3   H14  106.08  3.000
 KDW  H15  C3   C2   109.15  3.000
 KDW  H14  C3   C2   109.29  3.000
 KDW  H15  C3   N1   112.69  3.000
 KDW  H14  C3   N1   108.78  3.000
 KDW  C2   C3   N1   110.71  3.000
 KDW  H16  C9   N2   116.16  3.000
 KDW  H16  C9   C8   119.78  3.000
 KDW  N2   C9   C8   124.06  3.000
 KDW  C9   N2   C10  118.60  3.000
 KDW  C7   O1   C6   120.78  3.000
 KDW  C16  O2   C15  119.25  3.000
 KDW  C32  O3   C31  119.18  3.000
 KDW  H17  N    C2   117.42  3.000
 KDW  H17  N    C1   118.88  3.000
 KDW  C2   N    C1   123.48  3.000
 KDW  H20  C    H19  107.30  3.000
 KDW  H20  C    H18  108.30  3.000
 KDW  H19  C    H18  108.46  3.000
 KDW  H20  C    C1   109.25  3.000
 KDW  H19  C    C1   109.52  3.000
 KDW  H18  C    C1   113.81  3.000
 KDW  C22  C17  C18  120.31  3.000
 KDW  C18  C17  C16  121.51  3.000
 KDW  C22  C17  C16  118.16  3.000
 KDW  H21  C18  C19  119.34  3.000
 KDW  H21  C18  C17  120.42  3.000
 KDW  C19  C18  C17  120.24  3.000
 KDW  H22  C19  C20  120.13  3.000
 KDW  H22  C19  C18  120.03  3.000
 KDW  C20  C19  C18  119.85  3.000
 KDW  H23  C20  C21  119.23  3.000
 KDW  H23  C20  C19  120.12  3.000
 KDW  C21  C20  C19  120.64  3.000
 KDW  C24  C21  C22  122.01  3.000
 KDW  C22  C21  C20  119.87  3.000
 KDW  C24  C21  C20  118.12  3.000
 KDW  C23  C22  C21  121.44  3.000
 KDW  C23  C22  C17  119.49  3.000
 KDW  C21  C22  C17  119.07  3.000
 KDW  H26  C23  H25  107.20  3.000
 KDW  H26  C23  H24  107.23  3.000
 KDW  H25  C23  H24  106.88  3.000
 KDW  H26  C23  C22  112.23  3.000
 KDW  H25  C23  C22  111.76  3.000
 KDW  H24  C23  C22  111.25  3.000
 KDW  C29  C24  C25  119.85  3.000
 KDW  C25  C24  C21  118.28  3.000
 KDW  C29  C24  C21  121.85  3.000
 KDW  H27  C25  C26  120.10  3.000
 KDW  H27  C25  C24  119.26  3.000
 KDW  C26  C25  C24  120.64  3.000
 KDW  H28  C26  C27  120.02  3.000
 KDW  H28  C26  C25  120.10  3.000
 KDW  C27  C26  C25  119.88  3.000
 KDW  H29  C27  C28  120.47  3.000
 KDW  H29  C27  C26  119.32  3.000
 KDW  C28  C27  C26  120.21  3.000
 KDW  C31  C28  C29  117.97  3.000
 KDW  C29  C28  C27  120.33  3.000
 KDW  C31  C28  C27  121.69  3.000
 KDW  C30  C29  C28  119.43  3.000
 KDW  C30  C29  C24  121.48  3.000
 KDW  C28  C29  C24  119.09  3.000
 KDW  H32  C30  H31  107.22  3.000
 KDW  H32  C30  H30  106.85  3.000
 KDW  H31  C30  H30  107.24  3.000
 KDW  H32  C30  C29  111.19  3.000
 KDW  H31  C30  C29  112.22  3.000
 KDW  H30  C30  C29  111.81  3.000
 KDW  H34  C31  H33  106.81  3.000
 KDW  H34  C31  C28  109.40  3.000
 KDW  H33  C31  C28  110.05  3.000
 KDW  H34  C31  O3   110.41  3.000
 KDW  H33  C31  O3   110.19  3.000
 KDW  C28  C31  O3   109.94  3.000
 KDW  C42  C32  C33  121.09  3.000
 KDW  C33  C32  O3   123.12  3.000
 KDW  C42  C32  O3   115.79  3.000
 KDW  H35  C33  C34  120.09  3.000
 KDW  H35  C33  C32  120.33  3.000
 KDW  C34  C33  C32  119.57  3.000
 KDW  O5   C34  C35  115.85  3.000
 KDW  O5   C34  C33  123.11  3.000
 KDW  C35  C34  C33  121.03  3.000
 KDW  C41  C35  C36  121.53  3.000
 KDW  C41  C35  C34  117.43  3.000
 KDW  C36  C35  C34  121.04  3.000
 KDW  H37  C36  H36  105.97  3.000
 KDW  H37  C36  N4   111.88  3.000
 KDW  H36  C36  N4   108.00  3.000
 KDW  H37  C36  C35  109.68  3.000
 KDW  H36  C36  C35  108.72  3.000
 KDW  N4   C36  C35  112.33  3.000
 KDW  H39  C37  H38  106.53  3.000
 KDW  H39  C37  N4   108.76  3.000
 KDW  H38  C37  N4   112.85  3.000
 KDW  H39  C37  C38  109.22  3.000
 KDW  H38  C37  C38  109.11  3.000
 KDW  N4   C37  C38  110.26  3.000
 KDW  H41  C38  H40  107.15  3.000
 KDW  H41  C38  N5   109.64  3.000
 KDW  H40  C38  N5   107.48  3.000
 KDW  H41  C38  C37  109.96  3.000
 KDW  H40  C38  C37  109.83  3.000
 KDW  N5   C38  C37  112.60  3.000
 KDW  O4   C39  N5   122.83  3.000
 KDW  O4   C39  C40  121.70  3.000
 KDW  N5   C39  C40  115.47  3.000
 KDW  H44  C40  H43  108.49  3.000
 KDW  H44  C40  H42  107.28  3.000
 KDW  H43  C40  H42  108.41  3.000
 KDW  H44  C40  C39  109.41  3.000
 KDW  H43  C40  C39  113.76  3.000
 KDW  H42  C40  C39  109.29  3.000
 KDW  H45  C41  C42  118.24  3.000
 KDW  H45  C41  C35  118.18  3.000
 KDW  C42  C41  C35  123.58  3.000
 KDW  C43  C42  C41  121.78  3.000
 KDW  C43  C42  C32  120.92  3.000
 KDW  C41  C42  C32  117.30  3.000
 KDW  H48  C43  H47  107.53  3.000
 KDW  H48  C43  H46  107.74  3.000
 KDW  H47  C43  H46  106.90  3.000
 KDW  H48  C43  C42  110.59  3.000
 KDW  H47  C43  C42  111.85  3.000
 KDW  H46  C43  C42  112.01  3.000
 KDW  H50  C44  H49  107.95  3.000
 KDW  H50  C44  O5   110.88  3.000
 KDW  H49  C44  O5   110.99  3.000
 KDW  H50  C44  C45  110.43  3.000
 KDW  H49  C44  C45  110.16  3.000
 KDW  O5   C44  C45  106.45  3.000
 KDW  C49  C45  C46  117.78  3.000
 KDW  C49  C45  C44  121.36  3.000
 KDW  C46  C45  C44  120.83  3.000
 KDW  H51  C46  N6   116.28  3.000
 KDW  H51  C46  C45  119.70  3.000
 KDW  N6   C46  C45  124.03  3.000
 KDW  H52  C47  N6   117.37  3.000
 KDW  H52  C47  C48  120.23  3.000
 KDW  N6   C47  C48  122.41  3.000
 KDW  C50  C48  C49  120.93  3.000
 KDW  C50  C48  C47  119.95  3.000
 KDW  C49  C48  C47  119.11  3.000
 KDW  H53  C49  C48  120.55  3.000
 KDW  H53  C49  C45  120.98  3.000
 KDW  C48  C49  C45  118.47  3.000
 KDW  N7   C50  C48  180.00  3.000
 KDW  C53  C51  C52  121.65  3.000
 KDW  C52  C51  C15  117.39  3.000
 KDW  C53  C51  C15  120.96  3.000
 KDW  H54  C52  C51  118.24  3.000
 KDW  H54  C52  C5   118.25  3.000
 KDW  C51  C52  C5   123.50  3.000
 KDW  H57  C53  H56  107.69  3.000
 KDW  H57  C53  H55  106.90  3.000
 KDW  H56  C53  H55  107.55  3.000
 KDW  H57  C53  C51  112.24  3.000
 KDW  H56  C53  C51  110.47  3.000
 KDW  H55  C53  C51  111.76  3.000
 KDW  H58  N4   C37  108.27  3.000
 KDW  H58  N4   C36  108.27  3.000
 KDW  C37  N4   C36  111.80  3.000
 KDW  H60  N5   C39  118.65  3.000
 KDW  H60  N5   C38  117.62  3.000
 KDW  C39  N5   C38  123.52  3.000
 KDW  C47  N6   C46  118.21  3.000
 KDW  C44  O5   C34  119.46  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
 KDW  CONST_01   C15  C14  C6   C5      0.00   0.0  0
 KDW  CONST_02   C15  C51  C52  C5      0.00   0.0  0
 KDW  CONST_03   C51  C15  C14  C6      0.00   0.0  0
 KDW  CONST_04   C51  C52  C5   C6      0.00   0.0  0
 KDW  CONST_05   C10  C11  C12  C8      0.00   0.0  0
 KDW  CONST_06   C10  N2   C9   C8      0.00   0.0  0
 KDW  CONST_07   C9   C8   C12  C11     0.00   0.0  0
 KDW  CONST_08   C9   N2   C10  C11     0.00   0.0  0
 KDW  CONST_09   N2   C9   C8   C12     0.00   0.0  0
 KDW  CONST_10   N2   C10  C11  C12     0.00   0.0  0
 KDW  CONST_11   C52  C51  C15  C14     0.00   0.0  0
 KDW  CONST_12   C52  C5   C6   C14     0.00   0.0  0
 KDW  CONST_13   C24  C21  C22  C17   180.00   0.0  0
 KDW  CONST_14   C20  C21  C22  C17     0.00   0.0  0
 KDW  CONST_15   C20  C19  C18  C17     0.00   0.0  0
 KDW  CONST_16   C21  C20  C19  C18     0.00   0.0  0
 KDW  CONST_17   C21  C22  C17  C18     0.00   0.0  0
 KDW  CONST_18   C24  C21  C20  C19   180.00   0.0  0
 KDW  CONST_19   C22  C21  C20  C19     0.00   0.0  0
 KDW  CONST_20   C22  C17  C18  C19     0.00   0.0  0
 KDW  CONST_23   C28  C29  C24  C21   180.00   0.0  0
 KDW  CONST_24   C26  C25  C24  C21   180.00   0.0  0
 KDW  CONST_27   C27  C28  C29  C24     0.00   0.0  0
 KDW  CONST_28   C27  C26  C25  C24     0.00   0.0  0
 KDW  CONST_29   C28  C27  C26  C25     0.00   0.0  0
 KDW  CONST_30   C28  C29  C24  C25     0.00   0.0  0
 KDW  CONST_31   C29  C28  C27  C26     0.00   0.0  0
 KDW  CONST_32   C29  C24  C25  C26     0.00   0.0  0
 KDW  CONST_33   C35  C41  C42  C32     0.00   0.0  0
 KDW  CONST_34   C35  C34  C33  C32     0.00   0.0  0
 KDW  CONST_35   C41  C35  C34  C33     0.00   0.0  0
 KDW  CONST_36   C41  C42  C32  C33     0.00   0.0  0
 KDW  CONST_37   C42  C41  C35  C34     0.00   0.0  0
 KDW  CONST_38   C42  C32  C33  C34     0.00   0.0  0
 KDW  CONST_39   C47  N6   C46  C45     0.00   0.0  0
 KDW  CONST_40   C47  C48  C49  C45     0.00   0.0  0
 KDW  CONST_41   C48  C47  N6   C46     0.00   0.0  0
 KDW  CONST_42   C48  C49  C45  C46     0.00   0.0  0
 KDW  CONST_43   N6   C46  C45  C49     0.00   0.0  0
 KDW  CONST_44   N6   C47  C48  C49     0.00   0.0  0
 KDW  CONST_45   C14  C6   C5   C4    180.00   0.0  0
 KDW  CONST_46   C51  C52  C5   C4    180.00   0.0  0
 KDW  CONST_47   C53  C51  C52  C5    180.00   0.0  0
 KDW  CONST_48   O2   C15  C14  C6    180.00   0.0  0
 KDW  CONST_49   C11  C12  C8   C7    180.00   0.0  0
 KDW  CONST_50   N2   C9   C8   C7    180.00   0.0  0
 KDW  CONST_51   C13  C11  C12  C8    180.00   0.0  0
 KDW  CONST_52   N2   C10  C11  C13   180.00   0.0  0
 KDW  CONST_53   O1   C6   C14  C15   180.00   0.0  0
 KDW  CONST_54   C53  C51  C15  C14   180.00   0.0  0
 KDW  CONST_55   C21  C22  C17  C16   180.00   0.0  0
 KDW  CONST_56   C19  C18  C17  C16   180.00   0.0  0
 KDW  CONST_57   C52  C5   C6   O1    180.00   0.0  0
 KDW  CONST_58   C52  C51  C15  O2    180.00   0.0  0
 KDW  CONST_59   C41  C42  C32  O3    180.00   0.0  0
 KDW  CONST_60   C34  C33  C32  O3    180.00   0.0  0
 KDW  CONST_61   C23  C22  C17  C18   180.00   0.0  0
 KDW  CONST_62   C23  C22  C21  C20   180.00   0.0  0
 KDW  CONST_63   C30  C29  C24  C21     0.00   0.0  0
 KDW  CONST_64   C24  C21  C22  C23     0.00   0.0  0
 KDW  CONST_65   C31  C28  C29  C24   180.00   0.0  0
 KDW  CONST_66   C30  C29  C24  C25   180.00   0.0  0
 KDW  CONST_67   C31  C28  C27  C26   180.00   0.0  0
 KDW  CONST_68   C30  C29  C28  C27   180.00   0.0  0
 KDW  CONST_69   O5   C34  C33  C32   180.00   0.0  0
 KDW  CONST_70   C36  C35  C34  C33   180.00   0.0  0
 KDW  CONST_71   C43  C42  C32  C33   180.00   0.0  0
 KDW  CONST_72   C43  C42  C41  C35   180.00   0.0  0
 KDW  CONST_73   C42  C41  C35  C36   180.00   0.0  0
 KDW  CONST_74   O5   C34  C35  C41   180.00   0.0  0
 KDW  CONST_75   N6   C46  C45  C44   180.00   0.0  0
 KDW  CONST_76   C48  C49  C45  C44   180.00   0.0  0
 KDW  CONST_77   C50  C48  C49  C45   180.00   0.0  0
 KDW  CONST_78   N6   C47  C48  C50   180.00   0.0  0
 KDW  CONST_79   H9   C14  C6   C5    180.00   0.0  0
 KDW  CONST_80   H54  C52  C5   C6    180.00   0.0  0
 KDW  CONST_81   H8   C12  C11  C10   180.00   0.0  0
 KDW  CONST_82   H16  C9   N2   C10   180.00   0.0  0
 KDW  CONST_83   H7   C10  C11  C12   180.00   0.0  0
 KDW  CONST_84   H22  C19  C18  C17   180.00   0.0  0
 KDW  CONST_85   H23  C20  C19  C18   180.00   0.0  0
 KDW  CONST_86   H21  C18  C19  C20   180.00   0.0  0
 KDW  CONST_87   H27  C25  C24  C21     0.00   0.0  0
 KDW  CONST_88   H28  C26  C25  C24   180.00   0.0  0
 KDW  CONST_89   H29  C27  C26  C25   180.00   0.0  0
 KDW  CONST_90   H45  C41  C42  C32   180.00   0.0  0
 KDW  CONST_91   H35  C33  C34  C35   180.00   0.0  0
 KDW  CONST_92   H52  C47  N6   C46   180.00   0.0  0
 KDW  CONST_93   H53  C49  C45  C46   180.00   0.0  0
 KDW  CONST_94   H51  C46  N6   C47   180.00   0.0  0
 KDW  CONST_95   O    C1   N    C2      0.00   0.0  0
 KDW  CONST_96   C    C1   N    C2    180.00   0.0  0
 KDW  CONST_97   C40  C39  N5   C38   180.00   0.0  0
 KDW  CONST_98   O4   C39  N5   C38     0.00   0.0  0
 KDW  CONST_99   H17  N    C1   C       0.00   0.0  0
 KDW  CONST_100  H60  N5   C39  C40     0.00   0.0  0
 KDW  Var_01     C6   C5   C4   N1     76.89  30.0  1
 KDW  Var_02     C8   C7   O1   C6    171.95  30.0  2
 KDW  Var_03     C14  C6   O1   C7      7.09  30.0  2
 KDW  Var_04     C17  C16  O2   C15   179.79  30.0  3
 KDW  Var_05     O1   C7   C8   C12   -25.87  30.0  3
 KDW  Var_06     C51  C15  O2   C16   177.09  30.0  2
 KDW  Var_07     C22  C17  C16  O2    169.79  30.0  1
 KDW  Var_08     C27  C28  C31  O3     -5.25  30.0  2
 KDW  Var_09     C42  C32  O3   C31   176.71  30.0  2
 KDW  Var_10     N4   C36  C35  C34    72.84  30.0  2
 KDW  Var_11     C45  C44  O5   C34   175.72  30.0  3
 KDW  Var_12     O5   C44  C45  C46   -95.06  30.0  2
 KDW  Var_13     H55  C53  C51  C15    62.39  30.0  2
 KDW  Var_14     H24  C23  C22  C17   -69.41  30.0  2
 KDW  Var_15     H30  C30  C29  C24  -129.81  30.0  2
 KDW  Var_16     H46  C43  C42  C32   -56.21  30.0  2
 KDW  Var_17     C3   N1   C4   C5   -165.51  30.0  3
 KDW  Var_18     C37  N4   C36  C35  -175.25  30.0  3
 KDW  Var_19     N    C2   C3   N1   -176.23  30.0  1
 KDW  Var_20     C2   C3   N1   C4    176.24  30.0  3
 KDW  Var_21     C3   C2   N    C1    -85.26  30.0  1
 KDW  Var_22     C38  C37  N4   C36   178.53  30.0  3
 KDW  Var_23     C39  N5   C38  C37   -84.63  30.0  2
 KDW  Var_24     N5   C38  C37  N4   -177.49  30.0  1
 KDW  Var_25     H18  C    C1   N      -0.69  30.0  3
 KDW  Var_26     H42  C40  C39  N5   -121.52  30.0  3

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
 KDW  plan-1  C4   0.020
 KDW  plan-1  C5   0.020
 KDW  plan-1  C6   0.020
 KDW  plan-1  C15  0.020
 KDW  plan-1  C14  0.020
 KDW  plan-1  O1   0.020
 KDW  plan-1  O2   0.020
 KDW  plan-1  C51  0.020
 KDW  plan-1  C52  0.020
 KDW  plan-1  C53  0.020
 KDW  plan-1  H9   0.020
 KDW  plan-1  H54  0.020
 KDW  plan-2  N3   0.020
 KDW  plan-2  C7   0.020
 KDW  plan-2  C8   0.020
 KDW  plan-2  C10  0.020
 KDW  plan-2  C13  0.020
 KDW  plan-2  C11  0.020
 KDW  plan-2  C12  0.020
 KDW  plan-2  C9   0.020
 KDW  plan-2  N2   0.020
 KDW  plan-2  H7   0.020
 KDW  plan-2  H8   0.020
 KDW  plan-2  H16  0.020
 KDW  plan-3  C16  0.020
 KDW  plan-3  C17  0.020
 KDW  plan-3  C18  0.020
 KDW  plan-3  C19  0.020
 KDW  plan-3  C20  0.020
 KDW  plan-3  C21  0.020
 KDW  plan-3  C22  0.020
 KDW  plan-3  C23  0.020
 KDW  plan-3  C24  0.020
 KDW  plan-3  H21  0.020
 KDW  plan-3  H22  0.020
 KDW  plan-3  H23  0.020
 KDW  plan-4  C21  0.020
 KDW  plan-4  C24  0.020
 KDW  plan-4  C25  0.020
 KDW  plan-4  C26  0.020
 KDW  plan-4  C27  0.020
 KDW  plan-4  C28  0.020
 KDW  plan-4  C29  0.020
 KDW  plan-4  C30  0.020
 KDW  plan-4  C31  0.020
 KDW  plan-4  H27  0.020
 KDW  plan-4  H28  0.020
 KDW  plan-4  H29  0.020
 KDW  plan-5  O3   0.020
 KDW  plan-5  C32  0.020
 KDW  plan-5  C33  0.020
 KDW  plan-5  C34  0.020
 KDW  plan-5  C35  0.020
 KDW  plan-5  C36  0.020
 KDW  plan-5  C41  0.020
 KDW  plan-5  C42  0.020
 KDW  plan-5  C43  0.020
 KDW  plan-5  O5   0.020
 KDW  plan-5  H35  0.020
 KDW  plan-5  H45  0.020
 KDW  plan-6  C44  0.020
 KDW  plan-6  C45  0.020
 KDW  plan-6  C46  0.020
 KDW  plan-6  C47  0.020
 KDW  plan-6  C48  0.020
 KDW  plan-6  C49  0.020
 KDW  plan-6  C50  0.020
 KDW  plan-6  N6   0.020
 KDW  plan-6  N7   0.020
 KDW  plan-6  H51  0.020
 KDW  plan-6  H52  0.020
 KDW  plan-6  H53  0.020
 KDW  plan-7  C1   0.020
 KDW  plan-7  C2   0.020
 KDW  plan-7  N    0.020
 KDW  plan-7  C    0.020
 KDW  plan-7  O    0.020
 KDW  plan-7  H17  0.020
 KDW  plan-8  C38  0.020
 KDW  plan-8  C39  0.020
 KDW  plan-8  C40  0.020
 KDW  plan-8  N5   0.020
 KDW  plan-8  O4   0.020
 KDW  plan-8  H60  0.020

