# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Wed Aug  3 02:32:33 2022
#   Inital geometry file: a 198 line input string
#   Ligand name: propan-2-yl 2-[[4-[2-(dimethylamino)ethyl-methyl-amino]-2-methoxy-5-(propanoylamino)phenyl]amino]-4-(1-methylindol-3-yl)pyrimidine-5-carboxylate
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CCC(=O)Nc1cc(Nc2ncc(C(=O)OC(C)C)c(n2)c3cn(C)c4ccccc34)c(OC)cc1N(C)CCN(C)C
#
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
 R28  R28  "propan-2-yl 2-[[4-[2-(dimethylamino)ethyl-methyl-amino]-2-methoxy-5-(propanoylamino)phenyl]amino]-4-(1-methylindol-3-yl)pyrimidine-5-carboxylate"  ligand  84  43  .  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_R28
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
 R28  C10  C  CR6   0   0.322   4.5809  11.6865  25.9586
 R28  C15  C  CR16  0  -0.384   5.3577  15.7465  26.1380
 R28  C20  C  CH3   0  -0.658  10.1627  15.0234  28.7132
 R28  C22  C  CR6   0   0.253   5.8305  18.0887  25.7647
 R28  C24  C  CH3   0  -0.545   6.6070  20.1699  24.7743
 R28  C26  C  CH2   0  -0.270   5.8681  20.3615  27.8135
 R28  C28  C  CH3   0  -0.515   5.1949  21.8880  29.5220
 R28  C01  C  CH3   0  -0.533   8.2158   9.0941  28.1562
 R28  C03  C  CR56  0   0.363   8.1572  11.0905  26.6541
 R28  C04  C  CR56  0   0.073   7.1598  11.8455  26.0048
 R28  C05  C  CR16  0  -0.371   7.5468  12.9294  25.2103
 R28  C06  C  CR16  0  -0.261   8.8901  13.2354  25.1064
 R28  C07  C  CR16  0  -0.275   9.8645  12.4769  25.7721
 R28  C08  C  CR16  0  -0.307   9.5132  11.3909  26.5514
 R28  C09  C  CR5   0  -0.075   5.9053  11.2182  26.3204
 R28  C12  C  CR6   0   0.602   3.2573  13.5374  25.6998
 R28  C14  C  CR6   0   0.264   4.0570  15.9042  25.6820
 R28  C16  C  CR6   0   0.316   6.2463  16.8172  26.1689
 R28  C19  C  CH2   0  -0.581   9.5965  15.9486  27.6524
 R28  C25  C  CH2   0  -0.334   7.0506  19.6790  27.1254
 R28  C29  C  CH3   0  -0.526   6.6057  20.0573  30.0882
 R28  C30  C  CR16  0  -0.450   4.5203  18.2463  25.3090
 R28  C31  C  CR6   0   0.333   3.6390  17.1804  25.2594
 R28  C33  C  CH3   0  -0.433   1.8579  18.5277  24.4415
 R28  C35  C  CR16  0  -0.012   2.2422  11.5345  25.5989
 R28  C36  C  CR6   0  -0.225   3.4604  10.8648  25.7355
 R28  C37  C  C     0   0.510   3.4388   9.3957  25.5728
 R28  C39  C  CH1   0   0.007   4.7057   7.4978  24.8491
 R28  C40  C  CH3   0  -0.671   6.1951   7.2218  24.8933
 R28  C41  C  CH3   0  -0.672   4.0829   7.0771  23.5312
 R28  C43  C  CR15  0  -0.044   6.2048  10.1563  27.1398
 R28  N02  N  NR5   0  -0.519   7.5395  10.0787  27.3462
 R28  N11  N  N     0  -0.502   4.4550  13.0110  25.9047
 R28  N13  N  NH1   0  -0.761   3.1115  14.8789  25.6103
 R28  N17  N  NH1   0  -0.732   7.5922  16.6410  26.5193
 R28  N27  N  NT    0  -0.405   6.2460  21.0082  29.0566
 R28  N34  N  N     0  -0.458   2.1137  12.8411  25.5859
 R28  O21  O  O     0  -0.471   7.3975  15.1530  28.2214
 R28  O32  O  O2    0  -0.484   2.3606  17.2671  24.8343
 R28  O38  O  O2    0  -0.456   4.5500   8.9216  25.0376
 R28  O42  O  O     0  -0.450   2.4735   8.7211  25.8500
 R28  H1   H  HCR6  0   0.307   5.6908  14.7679  26.4320
 R28  H2   H  HCH3  0   0.232  11.2460  15.1297  28.7591
 R28  H3   H  HCH3  0   0.227   9.7659  15.2504  29.7020
 R28  H4   H  HCH3  0   0.228   9.9413  13.9797  28.4921
 R28  H5   H  HCH3  0   0.246   7.5014  20.7936  24.7710
 R28  H6   H  HCH3  0   0.246   6.5257  19.6992  23.7949
 R28  H7   H  HCH3  0   0.212   5.7443  20.8356  24.8990
 R28  H8   H  HCH2  0   0.231   5.4670  21.1316  27.1487
 R28  H9   H  HCH2  0   0.192   5.0579  19.6278  27.9679
 R28  H10  H  HCH3  0   0.230   5.5201  22.4164  30.4195
 R28  H11  H  HCH3  0   0.231   4.9651  22.6344  28.7604
 R28  H12  H  HCH3  0   0.189   4.2598  21.3600  29.7679
 R28  H13  H  HCH3  0   0.269   7.4772   8.4882  28.6735
 R28  H14  H  HCH3  0   0.258   8.8331   8.4413  27.5394
 R28  H15  H  HCH3  0   0.261   8.8490   9.5794  28.8978
 R28  H16  H  HCR6  0   0.246   6.8096  13.5245  24.6895
 R28  H17  H  HCR6  0   0.248   9.1991  14.0769  24.4998
 R28  H18  H  HCR6  0   0.251  10.9083  12.7440  25.6712
 R28  H19  H  HCR6  0   0.267  10.2662  10.7993  27.0565
 R28  H20  H  HCH2  0   0.263  10.0475  15.7311  26.6799
 R28  H21  H  HCH2  0   0.266   9.8606  16.9879  27.8725
 R28  H22  H  HCH2  0   0.248   7.4259  18.8620  27.7435
 R28  H23  H  HCH2  0   0.235   7.8679  20.3975  27.0261
 R28  H24  H  HCH3  0   0.234   6.8684  20.5886  31.0039
 R28  H25  H  HCH3  0   0.190   5.7911  19.3555  30.3281
 R28  H26  H  HCH3  0   0.235   7.4768  19.4698  29.7988
 R28  H27  H  HCR6  0   0.285   4.1926  19.2297  25.0005
 R28  H28  H  HCH3  0   0.262   0.8189  18.3726  24.1623
 R28  H29  H  HCH3  0   0.230   1.9011  19.2536  25.2574
 R28  H30  H  HCH3  0   0.230   2.3992  18.9292  23.5812
 R28  H31  H  HCR6  0   0.278   1.3290  10.9623  25.4732
 R28  H32  H  HCH1  0   0.238   4.2149   6.9756  25.6737
 R28  H33  H  HCH3  0   0.246   6.6309   7.5117  25.8496
 R28  H34  H  HCH3  0   0.237   6.3680   6.1541  24.7600
 R28  H35  H  HCH3  0   0.231   6.7221   7.7489  24.0967
 R28  H36  H  HCH3  0   0.242   3.0124   7.2763  23.5020
 R28  H37  H  HCH3  0   0.230   4.5567   7.5919  22.6941
 R28  H38  H  HCH3  0   0.238   4.2245   6.0056  23.3890
 R28  H39  H  HCR5  0   0.301   5.5435   9.4626  27.6364
 R28  H40  H  HNH1  0   0.408   2.1633  15.1708  25.4249
 R28  H41  H  HNH1  0   0.401   8.2279  17.2869  26.0705
 R28  N23  N  NT    0  -0.499   6.7525  19.1543  25.7963
 R28  C18  C  C     0   0.539   8.0905  15.8587  27.5107

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
 R28  C41  C39  single    1.517  0.020  1.517
 R28  C39  C40  single    1.515  0.020  1.515
 R28  C39  O38  single    1.445  0.020  1.445
 R28  O38  C37  single    1.321  0.020  1.321
 R28  C06  C07  aromatic  1.403  0.020  1.403
 R28  C06  C05  aromatic  1.382  0.020  1.382
 R28  C24  N23  single    1.448  0.020  1.448
 R28  C33  O32  single    1.413  0.020  1.413
 R28  C07  C08  aromatic  1.382  0.020  1.382
 R28  C05  C04  aromatic  1.399  0.020  1.399
 R28  O32  C31  single    1.350  0.020  1.350
 R28  C37  C36  single    1.478  0.020  1.478
 R28  C37  O42  double    1.210  0.020  1.210
 R28  C08  C03  aromatic  1.393  0.020  1.393
 R28  C04  C03  aromatic  1.409  0.020  1.409
 R28  C04  C09  aromatic  1.438  0.020  1.438
 R28  C30  C31  aromatic  1.384  0.020  1.384
 R28  C30  C22  aromatic  1.396  0.020  1.396
 R28  C36  C35  aromatic  1.397  0.020  1.397
 R28  C36  C10  aromatic  1.407  0.020  1.407
 R28  C03  N02  aromatic  1.373  0.020  1.373
 R28  C35  N34  aromatic  1.313  0.020  1.313
 R28  C31  C14  aromatic  1.408  0.020  1.408
 R28  C09  C10  single    1.451  0.020  1.451
 R28  C09  C43  aromatic  1.374  0.020  1.374
 R28  C10  N11  aromatic  1.332  0.020  1.332
 R28  N23  C22  single    1.409  0.020  1.409
 R28  N23  C25  single    1.460  0.020  1.460
 R28  N34  C12  aromatic  1.344  0.020  1.344
 R28  N02  C43  aromatic  1.353  0.020  1.353
 R28  N02  C01  single    1.443  0.020  1.443
 R28  C22  C16  aromatic  1.397  0.020  1.397
 R28  N11  C12  aromatic  1.324  0.020  1.324
 R28  C12  N13  single    1.352  0.020  1.352
 R28  C14  N13  single    1.396  0.020  1.396
 R28  C14  C15  aromatic  1.387  0.020  1.387
 R28  C16  C15  aromatic  1.392  0.020  1.392
 R28  C16  N17  single    1.402  0.020  1.402
 R28  C25  C26  single    1.529  0.020  1.529
 R28  C26  N27  single    1.451  0.020  1.451
 R28  N17  C18  single    1.358  0.020  1.358
 R28  N27  C28  single    1.448  0.020  1.448
 R28  N27  C29  single    1.448  0.020  1.448
 R28  C18  O21  double    1.218  0.020  1.218
 R28  C18  C19  single    1.515  0.020  1.515
 R28  C19  C20  single    1.517  0.020  1.517
 R28  C15  H1   single    0.930  0.020  1.080
 R28  C20  H2   single    0.970  0.020  1.090
 R28  C20  H3   single    0.970  0.020  1.090
 R28  C20  H4   single    0.970  0.020  1.090
 R28  C24  H5   single    0.970  0.020  1.090
 R28  C24  H6   single    0.970  0.020  1.090
 R28  C24  H7   single    0.970  0.020  1.090
 R28  C26  H8   single    0.970  0.020  1.090
 R28  C26  H9   single    0.970  0.020  1.090
 R28  C28  H10  single    0.970  0.020  1.090
 R28  C28  H11  single    0.970  0.020  1.090
 R28  C28  H12  single    0.970  0.020  1.090
 R28  C01  H13  single    0.970  0.020  1.090
 R28  C01  H14  single    0.970  0.020  1.090
 R28  C01  H15  single    0.970  0.020  1.090
 R28  C05  H16  single    0.930  0.020  1.080
 R28  C06  H17  single    0.930  0.020  1.080
 R28  C07  H18  single    0.930  0.020  1.080
 R28  C08  H19  single    0.930  0.020  1.080
 R28  C19  H20  single    0.970  0.020  1.090
 R28  C19  H21  single    0.970  0.020  1.090
 R28  C25  H22  single    0.970  0.020  1.090
 R28  C25  H23  single    0.970  0.020  1.090
 R28  C29  H24  single    0.970  0.020  1.090
 R28  C29  H25  single    0.970  0.020  1.090
 R28  C29  H26  single    0.970  0.020  1.090
 R28  C30  H27  single    0.930  0.020  1.080
 R28  C33  H28  single    0.970  0.020  1.090
 R28  C33  H29  single    0.970  0.020  1.090
 R28  C33  H30  single    0.970  0.020  1.090
 R28  C35  H31  single    0.930  0.020  1.080
 R28  C39  H32  single    0.970  0.020  1.090
 R28  C40  H33  single    0.970  0.020  1.090
 R28  C40  H34  single    0.970  0.020  1.090
 R28  C40  H35  single    0.970  0.020  1.090
 R28  C41  H36  single    0.970  0.020  1.090
 R28  C41  H37  single    0.970  0.020  1.090
 R28  C41  H38  single    0.970  0.020  1.090
 R28  C43  H39  single    0.930  0.020  1.080
 R28  N13  H40  single    0.860  0.020  1.020
 R28  N17  H41  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
 R28  N11  C10  C36  119.94  3.000
 R28  N11  C10  C09  114.68  3.000
 R28  C36  C10  C09  125.31  3.000
 R28  H1   C15  C16  119.76  3.000
 R28  H1   C15  C14  118.95  3.000
 R28  C16  C15  C14  121.23  3.000
 R28  H4   C20  H3   108.05  3.000
 R28  H4   C20  H2   107.70  3.000
 R28  H3   C20  H2   107.67  3.000
 R28  H4   C20  C19  111.49  3.000
 R28  H3   C20  C19  111.82  3.000
 R28  H2   C20  C19  109.94  3.000
 R28  N23  C22  C30  122.40  3.000
 R28  N23  C22  C16  119.13  3.000
 R28  C30  C22  C16  118.45  3.000
 R28  H7   C24  H6   107.80  3.000
 R28  H7   C24  H5   107.36  3.000
 R28  H6   C24  H5   107.79  3.000
 R28  H7   C24  N23  115.12  3.000
 R28  H6   C24  N23  109.80  3.000
 R28  H5   C24  N23  108.72  3.000
 R28  H9   C26  H8   106.50  3.000
 R28  H9   C26  N27  111.56  3.000
 R28  H8   C26  N27  107.60  3.000
 R28  H9   C26  C25  109.51  3.000
 R28  H8   C26  C25  108.94  3.000
 R28  N27  C26  C25  112.52  3.000
 R28  H12  C28  H11  107.76  3.000
 R28  H12  C28  H10  107.56  3.000
 R28  H11  C28  H10  107.80  3.000
 R28  H12  C28  N27  113.38  3.000
 R28  H11  C28  N27  110.14  3.000
 R28  H10  C28  N27  110.02  3.000
 R28  H15  C01  H14  108.84  3.000
 R28  H15  C01  H13  108.63  3.000
 R28  H14  C01  H13  108.70  3.000
 R28  H15  C01  N02  110.52  3.000
 R28  H14  C01  N02  110.88  3.000
 R28  H13  C01  N02  109.22  3.000
 R28  N02  C03  C08  129.37  3.000
 R28  N02  C03  C04  107.98  3.000
 R28  C08  C03  C04  122.65  3.000
 R28  C09  C04  C05  134.78  3.000
 R28  C09  C04  C03  106.42  3.000
 R28  C05  C04  C03  118.75  3.000
 R28  H16  C05  C06  120.32  3.000
 R28  H16  C05  C04  120.77  3.000
 R28  C06  C05  C04  118.91  3.000
 R28  H17  C06  C07  119.21  3.000
 R28  H17  C06  C05  119.46  3.000
 R28  C07  C06  C05  121.33  3.000
 R28  H18  C07  C08  119.45  3.000
 R28  H18  C07  C06  119.49  3.000
 R28  C08  C07  C06  121.06  3.000
 R28  H19  C08  C07  121.04  3.000
 R28  H19  C08  C03  121.67  3.000
 R28  C07  C08  C03  117.29  3.000
 R28  C43  C09  C04  106.14  3.000
 R28  C43  C09  C10  126.66  3.000
 R28  C04  C09  C10  126.94  3.000
 R28  N34  C12  N13  114.62  3.000
 R28  N13  C12  N11  120.14  3.000
 R28  N34  C12  N11  125.23  3.000
 R28  N13  C14  C31  116.69  3.000
 R28  N13  C14  C15  124.62  3.000
 R28  C31  C14  C15  118.69  3.000
 R28  N17  C16  C22  118.18  3.000
 R28  N17  C16  C15  121.46  3.000
 R28  C22  C16  C15  120.24  3.000
 R28  H21  C19  H20  105.55  3.000
 R28  H21  C19  C18  108.35  3.000
 R28  H20  C19  C18  108.35  3.000
 R28  H21  C19  C20  110.39  3.000
 R28  H20  C19  C20  110.27  3.000
 R28  C18  C19  C20  113.58  3.000
 R28  H23  C25  H22  106.65  3.000
 R28  H23  C25  N23  107.84  3.000
 R28  H22  C25  N23  108.47  3.000
 R28  H23  C25  C26  109.02  3.000
 R28  H22  C25  C26  110.21  3.000
 R28  N23  C25  C26  114.35  3.000
 R28  H26  C29  H25  107.78  3.000
 R28  H26  C29  H24  107.04  3.000
 R28  H25  C29  H24  107.78  3.000
 R28  H26  C29  N27  111.31  3.000
 R28  H25  C29  N27  112.94  3.000
 R28  H24  C29  N27  109.76  3.000
 R28  H27  C30  C31  119.81  3.000
 R28  H27  C30  C22  118.69  3.000
 R28  C31  C30  C22  121.49  3.000
 R28  O32  C31  C30  124.39  3.000
 R28  C30  C31  C14  119.89  3.000
 R28  O32  C31  C14  115.72  3.000
 R28  H30  C33  H29  108.91  3.000
 R28  H30  C33  H28  108.89  3.000
 R28  H29  C33  H28  108.92  3.000
 R28  H30  C33  O32  111.74  3.000
 R28  H29  C33  O32  111.78  3.000
 R28  H28  C33  O32  106.51  3.000
 R28  H31  C35  N34  116.19  3.000
 R28  H31  C35  C36  119.51  3.000
 R28  N34  C35  C36  124.29  3.000
 R28  C37  C36  C35  116.93  3.000
 R28  C35  C36  C10  115.47  3.000
 R28  C37  C36  C10  127.54  3.000
 R28  O42  C37  O38  124.31  3.000
 R28  O42  C37  C36  122.72  3.000
 R28  O38  C37  C36  112.89  3.000
 R28  H32  C39  O38  108.92  3.000
 R28  H32  C39  C41  109.80  3.000
 R28  O38  C39  C41  110.02  3.000
 R28  H32  C39  C40  109.42  3.000
 R28  O38  C39  C40  106.36  3.000
 R28  C41  C39  C40  112.23  3.000
 R28  H35  C40  H34  107.90  3.000
 R28  H35  C40  H33  108.60  3.000
 R28  H34  C40  H33  107.72  3.000
 R28  H35  C40  C39  111.44  3.000
 R28  H34  C40  C39  109.32  3.000
 R28  H33  C40  C39  111.72  3.000
 R28  H38  C41  H37  107.90  3.000
 R28  H38  C41  H36  107.69  3.000
 R28  H37  C41  H36  108.66  3.000
 R28  H38  C41  C39  109.42  3.000
 R28  H37  C41  C39  110.94  3.000
 R28  H36  C41  C39  112.09  3.000
 R28  H39  C43  N02  119.83  3.000
 R28  H39  C43  C09  129.59  3.000
 R28  N02  C43  C09  110.51  3.000
 R28  C43  N02  C03  108.95  3.000
 R28  C43  N02  C01  125.95  3.000
 R28  C03  N02  C01  125.10  3.000
 R28  C12  N11  C10  119.16  3.000
 R28  H40  N13  C14  115.67  3.000
 R28  H40  N13  C12  113.60  3.000
 R28  C14  N13  C12  130.68  3.000
 R28  H41  N17  C18  117.48  3.000
 R28  H41  N17  C16  114.35  3.000
 R28  C18  N17  C16  127.39  3.000
 R28  C29  N27  C28  110.51  3.000
 R28  C29  N27  C26  112.47  3.000
 R28  C28  N27  C26  110.92  3.000
 R28  C35  N34  C12  115.57  3.000
 R28  C33  O32  C31  118.80  3.000
 R28  C39  O38  C37  119.81  3.000
 R28  C25  N23  C24  114.26  3.000
 R28  C25  N23  C22  115.20  3.000
 R28  C24  N23  C22  116.66  3.000
 R28  O21  C18  N17  123.45  3.000
 R28  O21  C18  C19  123.05  3.000
 R28  N17  C18  C19  113.51  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
 R28  CONST_01  N34  C35  C36  C10     0.00   0.0  0
 R28  CONST_02  C05  C04  C09  C10     0.00   0.0  0
 R28  CONST_03  C03  C04  C09  C10   180.00   0.0  0
 R28  CONST_04  N02  C43  C09  C10   180.00   0.0  0
 R28  CONST_05  N34  C12  N11  C10     0.00   0.0  0
 R28  CONST_06  C30  C31  C14  C15     0.00   0.0  0
 R28  CONST_07  C30  C22  C16  C15     0.00   0.0  0
 R28  CONST_08  C14  C31  C30  C22     0.00   0.0  0
 R28  CONST_09  C14  C15  C16  C22     0.00   0.0  0
 R28  CONST_10  C06  C07  C08  C03     0.00   0.0  0
 R28  CONST_11  C06  C05  C04  C03     0.00   0.0  0
 R28  CONST_12  C43  C09  C04  C03     0.00   0.0  0
 R28  CONST_13  C09  C43  N02  C03     0.00   0.0  0
 R28  CONST_14  C07  C06  C05  C04     0.00   0.0  0
 R28  CONST_15  C07  C08  C03  C04     0.00   0.0  0
 R28  CONST_16  C43  N02  C03  C04     0.00   0.0  0
 R28  CONST_19  N02  C43  C09  C04     0.00   0.0  0
 R28  CONST_20  C08  C07  C06  C05     0.00   0.0  0
 R28  CONST_21  C08  C03  C04  C05     0.00   0.0  0
 R28  CONST_22  N02  C03  C04  C05   180.00   0.0  0
 R28  CONST_23  C43  C09  C04  C05   180.00   0.0  0
 R28  CONST_24  C09  C04  C05  C06   180.00   0.0  0
 R28  CONST_25  N02  C03  C08  C07   180.00   0.0  0
 R28  CONST_26  C09  C04  C03  C08   180.00   0.0  0
 R28  CONST_27  C43  N02  C03  C08   180.00   0.0  0
 R28  CONST_28  N02  C03  C04  C09     0.00   0.0  0
 R28  CONST_29  C35  C36  C10  C09   180.00   0.0  0
 R28  CONST_30  C12  N11  C10  C09   180.00   0.0  0
 R28  CONST_31  C36  C35  N34  C12     0.00   0.0  0
 R28  CONST_32  C36  C10  N11  C12     0.00   0.0  0
 R28  CONST_33  C31  C30  C22  C16     0.00   0.0  0
 R28  CONST_34  C31  C14  C15  C16     0.00   0.0  0
 R28  CONST_35  N11  C10  C36  C35     0.00   0.0  0
 R28  CONST_36  N11  C12  N34  C35     0.00   0.0  0
 R28  CONST_39  N13  C12  N11  C10   180.00   0.0  0
 R28  CONST_40  O32  C31  C14  C15   180.00   0.0  0
 R28  CONST_41  N23  C22  C16  C15   180.00   0.0  0
 R28  CONST_42  O32  C31  C30  C22   180.00   0.0  0
 R28  CONST_43  C08  C03  N02  C01     0.00   0.0  0
 R28  CONST_44  C04  C03  N02  C01   180.00   0.0  0
 R28  CONST_45  C09  C43  N02  C01   180.00   0.0  0
 R28  CONST_46  C37  C36  C10  C09     0.00   0.0  0
 R28  CONST_47  N17  C16  C15  C14   180.00   0.0  0
 R28  CONST_48  N13  C14  C15  C16   180.00   0.0  0
 R28  CONST_49  N13  C14  C31  C30   180.00   0.0  0
 R28  CONST_50  N17  C16  C22  C30   180.00   0.0  0
 R28  CONST_51  N23  C22  C30  C31   180.00   0.0  0
 R28  CONST_52  N13  C12  N34  C35   180.00   0.0  0
 R28  CONST_53  N34  C35  C36  C37   180.00   0.0  0
 R28  CONST_54  N11  C10  C36  C37   180.00   0.0  0
 R28  CONST_55  H31  C35  C36  C10   180.00   0.0  0
 R28  CONST_56  H39  C43  C09  C10     0.00   0.0  0
 R28  CONST_57  H1   C15  C16  C22   180.00   0.0  0
 R28  CONST_58  H18  C07  C08  C03   180.00   0.0  0
 R28  CONST_59  H16  C05  C04  C03   180.00   0.0  0
 R28  CONST_60  H39  C43  N02  C03   180.00   0.0  0
 R28  CONST_61  H17  C06  C05  C04   180.00   0.0  0
 R28  CONST_62  H19  C08  C03  C04   180.00   0.0  0
 R28  CONST_63  H39  C43  C09  C04   180.00   0.0  0
 R28  CONST_64  H18  C07  C06  C05   180.00   0.0  0
 R28  CONST_65  H19  C08  C07  C06   180.00   0.0  0
 R28  CONST_66  H16  C05  C06  C07   180.00   0.0  0
 R28  CONST_67  H17  C06  C07  C08   180.00   0.0  0
 R28  CONST_68  H16  C05  C04  C09     0.00   0.0  0
 R28  CONST_69  H31  C35  N34  C12   180.00   0.0  0
 R28  CONST_70  H27  C30  C31  C14   180.00   0.0  0
 R28  CONST_71  H27  C30  C22  C16   180.00   0.0  0
 R28  CONST_72  H1   C15  C14  C31   180.00   0.0  0
 R28  CONST_73  H19  C08  C03  N02     0.00   0.0  0
 R28  CONST_82  O21  C18  N17  C16     0.00   0.0  0
 R28  CONST_83  C19  C18  N17  C16   180.00   0.0  0
 R28  CONST_84  H41  N17  C18  C19     0.00   0.0  0
 R28  CONST_85  H41  N17  C18  O21   180.00   0.0  0
 R28  Var_01    C12  N13  C14  C15   -13.82  30.0  2
 R28  Var_02    C31  C14  N13  C12   166.32  30.0  2
 R28  Var_03    N34  C12  N13  C14   179.94  30.0  2
 R28  Var_04    N11  C12  N13  C14     0.92  30.0  2
 R28  Var_05    O38  C37  C36  C10   -29.96  30.0  1
 R28  Var_06    O42  C37  C36  C10   153.14  30.0  1
 R28  Var_07    C33  O32  C31  C14   177.71  30.0  1
 R28  Var_08    C33  O32  C31  C30    -1.72  30.0  1
 R28  Var_09    O38  C37  C36  C35   147.10  30.0  1
 R28  Var_10    O42  C37  C36  C35   -29.79  30.0  1
 R28  Var_11    H40  N13  C14  C15   168.96  30.0  2
 R28  Var_12    H13  C01  N02  C03   173.65  30.0  2
 R28  Var_13    H14  C01  N02  C03   -66.59  30.0  2
 R28  Var_14    H15  C01  N02  C03    54.19  30.0  2
 R28  Var_15    H40  N13  C14  C31   -10.90  30.0  2
 R28  Var_16    H13  C01  N02  C43    -6.58  30.0  2
 R28  Var_17    H14  C01  N02  C43   113.18  30.0  2
 R28  Var_18    H15  C01  N02  C43  -126.04  30.0  2
 R28  Var_19    H40  N13  C12  N11   178.19  30.0  2
 R28  Var_20    H40  N13  C12  N34    -2.79  30.0  2
 R28  Var_21    C26  C25  N23  C22   -66.10  30.0  3
 R28  Var_22    C39  O38  C37  C36   178.10  30.0  1
 R28  Var_23    H5   C24  N23  C22  -167.07  30.0  3
 R28  Var_24    H6   C24  N23  C22   -49.37  30.0  3
 R28  Var_25    H7   C24  N23  C22    72.48  30.0  3
 R28  Var_26    H22  C25  N23  C22    57.32  30.0  3
 R28  Var_27    H23  C25  N23  C22   172.47  30.0  3
 R28  Var_28    H28  C33  O32  C31  -178.72  30.0  3
 R28  Var_29    H29  C33  O32  C31   -59.86  30.0  3
 R28  Var_30    H30  C33  O32  C31    62.49  30.0  3
 R28  Var_31    N17  C18  C19  C20  -177.11  30.0  1
 R28  Var_32    O21  C18  C19  C20     3.00  30.0  1
 R28  Var_33    C26  C25  N23  C24    73.01  30.0  3
 R28  Var_34    C25  C26  N27  C28   167.03  30.0  1
 R28  Var_35    C29  N27  C26  C25   -68.63  30.0  3
 R28  Var_36    C41  C39  O38  C37    85.49  30.0  1
 R28  Var_37    C40  C39  O38  C37  -152.73  30.0  1
 R28  Var_38    O42  C37  O38  C39    -5.06  30.0  3
 R28  Var_39    N27  C26  C25  N23  -173.02  30.0  3
 R28  Var_40    H22  C25  N23  C24  -163.56  30.0  3
 R28  Var_41    H23  C25  N23  C24   -48.42  30.0  3
 R28  Var_42    H10  C28  N27  C26  -176.22  30.0  3
 R28  Var_43    H11  C28  N27  C26   -57.52  30.0  3
 R28  Var_44    H12  C28  N27  C26    63.30  30.0  3
 R28  Var_45    H24  C29  N27  C26  -179.25  30.0  3
 R28  Var_46    H25  C29  N27  C26   -58.96  30.0  3
 R28  Var_47    H26  C29  N27  C26    62.44  30.0  3
 R28  Var_48    H8   C26  N27  C28    47.03  30.0  1
 R28  Var_49    H9   C26  N27  C28   -69.43  30.0  1
 R28  Var_50    H24  C29  N27  C28   -54.69  30.0  3
 R28  Var_51    H25  C29  N27  C28    65.60  30.0  3
 R28  Var_52    H26  C29  N27  C28  -173.00  30.0  3
 R28  Var_53    H2   C20  C19  C18   179.53  30.0  3
 R28  Var_54    H3   C20  C19  C18   -60.93  30.0  3
 R28  Var_55    H4   C20  C19  C18    60.16  30.0  3
 R28  Var_56    H5   C24  N23  C25    54.43  30.0  3
 R28  Var_57    H6   C24  N23  C25   172.14  30.0  3
 R28  Var_58    H7   C24  N23  C25   -66.01  30.0  3
 R28  Var_59    H8   C26  N27  C29   171.36  30.0  1
 R28  Var_60    H9   C26  N27  C29    54.90  30.0  1
 R28  Var_61    H10  C28  N27  C29    58.34  30.0  3
 R28  Var_62    H11  C28  N27  C29   177.04  30.0  3
 R28  Var_63    H12  C28  N27  C29   -62.14  30.0  3
 R28  Var_64    H32  C39  O38  C37   -34.90  30.0  1
 R28  Var_65    H36  C41  C39  C40   179.99  30.0  3
 R28  Var_66    H37  C41  C39  C40   -58.34  30.0  3
 R28  Var_67    H38  C41  C39  C40    60.59  30.0  3
 R28  Var_68    H33  C40  C39  C41  -179.05  30.0  3
 R28  Var_69    H34  C40  C39  C41   -59.91  30.0  3
 R28  Var_70    H35  C40  C39  C41    59.27  30.0  3
 R28  Var_71    H20  C19  C18  N17   -54.22  30.0  3
 R28  Var_72    H21  C19  C18  N17    59.84  30.0  3
 R28  Var_73    H8   C26  C25  N23   -53.80  30.0  3
 R28  Var_74    H9   C26  C25  N23    62.31  30.0  3
 R28  Var_75    H22  C25  C26  N27    64.49  30.0  2
 R28  Var_76    H23  C25  C26  N27   -52.25  30.0  2
 R28  Var_77    H20  C19  C18  O21   125.89  30.0  3
 R28  Var_78    H21  C19  C18  O21  -120.05  30.0  3
 R28  Var_79    H36  C41  C39  O38   -61.80  30.0  3
 R28  Var_80    H37  C41  C39  O38    59.87  30.0  3
 R28  Var_81    H38  C41  C39  O38   178.80  30.0  3
 R28  Var_82    H33  C40  C39  O38    60.59  30.0  3
 R28  Var_83    H34  C40  C39  O38   179.73  30.0  3
 R28  Var_84    H35  C40  C39  O38   -61.09  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
 R28  plan-1  C15  0.020
 R28  plan-1  C22  0.020
 R28  plan-1  C14  0.020
 R28  plan-1  C16  0.020
 R28  plan-1  C30  0.020
 R28  plan-1  C31  0.020
 R28  plan-1  N13  0.020
 R28  plan-1  N17  0.020
 R28  plan-1  O32  0.020
 R28  plan-1  H1   0.020
 R28  plan-1  H27  0.020
 R28  plan-1  N23  0.020
 R28  plan-2  C10  0.020
 R28  plan-2  C09  0.020
 R28  plan-2  C12  0.020
 R28  plan-2  C35  0.020
 R28  plan-2  C36  0.020
 R28  plan-2  C37  0.020
 R28  plan-2  N11  0.020
 R28  plan-2  N13  0.020
 R28  plan-2  N34  0.020
 R28  plan-2  H31  0.020
 R28  plan-3  C10  0.020
 R28  plan-3  C01  0.020
 R28  plan-3  C03  0.020
 R28  plan-3  C04  0.020
 R28  plan-3  C05  0.020
 R28  plan-3  C06  0.020
 R28  plan-3  C07  0.020
 R28  plan-3  C08  0.020
 R28  plan-3  C09  0.020
 R28  plan-3  C43  0.020
 R28  plan-3  N02  0.020
 R28  plan-3  H16  0.020
 R28  plan-3  H17  0.020
 R28  plan-3  H18  0.020
 R28  plan-3  H19  0.020
 R28  plan-3  H39  0.020
 R28  plan-4  C16  0.020
 R28  plan-4  C19  0.020
 R28  plan-4  N17  0.020
 R28  plan-4  O21  0.020
 R28  plan-4  H41  0.020
 R28  plan-4  C18  0.020
 R28  plan-5  C22  0.020
 R28  plan-5  C24  0.020
 R28  plan-5  C25  0.020
 R28  plan-5  N23  0.020
 R28  plan-6  C36  0.020
 R28  plan-6  C37  0.020
 R28  plan-6  O38  0.020
 R28  plan-6  O42  0.020

