# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Tue Aug  2 22:56:22 2022
#   Inital geometry file: a 190 line input string
#   Ligand name: 4-[(4,4-dimethylpiperidin-1-yl)methyl]-~{N}-[[(3~{R})-3-oxidanyl-1-[6-[(phenylmethyl)amino]pyrimidin-4-yl]piperidin-3-yl]methyl]benzamide
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CC1(C)CCN(CC1)Cc2ccc(cc2)C(=O)NC[C@]3(O)CCCN(C3)c4cc(NCc5ccccc5)ncn4
#
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
 UE5  UE5  "(R)-N-((1-(6-(benzylamino)pyrimidin-4-yl)-3-hydroxypiperidin-3-yl)methyl)-4-((4,4-dimethylpiperidin-1-yl)methyl)benzamide"
  ligand  82  40  .  2022-08-11  2022-08-11
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_UE5
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
 UE5  C10  C  CR16  0  -0.256  45.1893  -31.6954  22.7602
 UE5  C13  C  CR6   0  -0.045  44.3799  -31.9695  23.8587
 UE5  C17  C  CT    0   0.215  43.2945  -36.2326  25.5320
 UE5  C20  C  CH2   0  -0.345  42.3331  -37.7053  23.2135
 UE5  C21  C  CH2   0  -0.359  41.8585  -36.1634  24.9891
 UE5  C02  C  CT    0  -0.099  43.6307  -24.4698  23.0687
 UE5  C03  C  CH3   0  -0.637  43.1036  -23.4397  24.0655
 UE5  C04  C  CH2   0  -0.404  44.2571  -25.6459  23.8275
 UE5  C05  C  CH2   0  -0.284  44.5892  -26.8244  22.9278
 UE5  C07  C  CH2   0  -0.316  43.6831  -28.4693  21.4331
 UE5  C08  C  CR6   0   0.085  43.9423  -29.6785  22.2933
 UE5  C09  C  CR16  0  -0.299  44.9652  -30.5685  21.9845
 UE5  C11  C  CR16  0  -0.267  43.1476  -29.9430  23.4059
 UE5  C12  C  CR16  0  -0.280  43.3592  -31.0738  24.1765
 UE5  C14  C  C     0   0.526  44.6725  -33.1918  24.6691
 UE5  C18  C  CH2   0  -0.440  44.2485  -36.6385  24.4101
 UE5  C19  C  CH2   0  -0.431  43.7771  -37.8860  23.6634
 UE5  C23  C  CR6   0   0.558  40.8918  -38.4036  25.0755
 UE5  C25  C  CR16  0   0.053  39.7580  -39.0294  26.9380
 UE5  C27  C  CR6   0   0.525  40.1386  -40.6428  25.4142
 UE5  C29  C  CH2   0  -0.369  40.5244  -42.5076  23.8494
 UE5  C30  C  CR6   0   0.083  42.0359  -42.5263  23.7676
 UE5  C31  C  CR16  0  -0.281  42.8112  -42.8462  24.8784
 UE5  C32  C  CR16  0  -0.240  44.1961  -42.8630  24.7911
 UE5  C33  C  CR16  0  -0.267  44.8258  -42.5608  23.5897
 UE5  C34  C  CR16  0  -0.241  44.0597  -42.2444  22.4764
 UE5  C35  C  CR16  0  -0.298  42.6736  -42.2269  22.5682
 UE5  C36  C  CR16  0  -0.501  40.7879  -39.7151  24.6018
 UE5  C39  C  CH2   0  -0.283  42.8515  -26.2211  21.3878
 UE5  C40  C  CH2   0  -0.405  42.4665  -25.0184  22.2345
 UE5  N06  N  NT    0  -0.416  43.4108  -27.2801  22.2094
 UE5  N15  N  NH1   0  -0.649  43.6162  -33.7446  25.2954
 UE5  N22  N  NT    0  -0.472  41.4845  -37.4129  24.3567
 UE5  N24  N  N     0  -0.505  40.3643  -38.0683  26.2683
 UE5  N26  N  N     0  -0.484  39.6092  -40.2939  26.6026
 UE5  N28  N  NH1   0  -0.653  40.0047  -41.9374  25.0639
 UE5  O37  O  OH1   0  -0.667  43.3901  -37.2320  26.5289
 UE5  O38  O  O     0  -0.483  45.8055  -33.6482  24.7338
 UE5  H1   H  HCR6  0   0.255  45.9980  -32.3678  22.5060
 UE5  H2   H  HCH2  0   0.251  42.2627  -36.8555  22.5285
 UE5  H3   H  HCH2  0   0.265  41.9670  -38.5677  22.6622
 UE5  H4   H  HCH2  0   0.253  41.7785  -35.3734  24.2373
 UE5  H5   H  HCH2  0   0.272  41.1547  -35.9222  25.7850
 UE5  H6   H  HCH3  0   0.222  45.4971  -23.4021  22.7724
 UE5  H7   H  HCH3  0   0.228  45.1003  -24.4653  21.4306
 UE5  H8   H  HCH3  0   0.222  44.2281  -22.9522  21.6338
 UE5  H9   H  HCH3  0   0.220  43.9108  -23.0443  24.6864
 UE5  H10  H  HCH3  0   0.220  42.6379  -22.5964  23.5504
 UE5  H11  H  HCH3  0   0.219  42.3571  -23.8796  24.7302
 UE5  H12  H  HCH2  0   0.217  43.5606  -25.9876  24.6008
 UE5  H13  H  HCH2  0   0.223  45.1640  -25.3189  24.3450
 UE5  H14  H  HCH2  0   0.239  44.9694  -27.6451  23.5403
 UE5  H15  H  HCH2  0   0.193  45.4021  -26.5618  22.2284
 UE5  H16  H  HCH2  0   0.253  42.8082  -28.6718  20.8061
 UE5  H17  H  HCH2  0   0.212  44.5281  -28.3285  20.7376
 UE5  H18  H  HCR6  0   0.252  45.6044  -30.3751  21.1309
 UE5  H19  H  HCR6  0   0.248  42.3655  -29.2464  23.6791
 UE5  H20  H  HCR6  0   0.256  42.7313  -31.2293  25.0455
 UE5  H21  H  HCH2  0   0.258  44.7066  -34.9698  26.5641
 UE5  H22  H  HCH2  0   0.256  43.0292  -34.7023  27.0217
 UE5  H23  H  HCH2  0   0.240  45.2509  -36.7893  24.8189
 UE5  H24  H  HCH2  0   0.234  44.3227  -35.8160  23.6939
 UE5  H25  H  HCH2  0   0.229  43.8557  -38.7746  24.2949
 UE5  H26  H  HCH2  0   0.237  44.4141  -38.0590  22.7936
 UE5  H27  H  HCR6  0   0.242  39.3318  -38.7392  27.8946
 UE5  H28  H  HCH2  0   0.254  40.1236  -41.9823  22.9764
 UE5  H29  H  HCH2  0   0.286  40.1420  -43.5275  23.7905
 UE5  H30  H  HCR6  0   0.247  42.3319  -43.0746  25.8229
 UE5  H31  H  HCR6  0   0.253  44.7862  -43.1104  25.6644
 UE5  H32  H  HCR6  0   0.253  45.9061  -42.5688  23.5236
 UE5  H33  H  HCR6  0   0.253  44.5400  -42.0019  21.5370
 UE5  H34  H  HCR6  0   0.252  42.0819  -41.9656  21.6978
 UE5  H35  H  HCR6  0   0.276  41.2148  -40.0159  23.6605
 UE5  H36  H  HCH2  0   0.234  41.9603  -26.6067  20.8855
 UE5  H37  H  HCH2  0   0.190  43.5482  -25.9169  20.5875
 UE5  H38  H  HCH2  0   0.223  42.0655  -24.2335  21.5862
 UE5  H39  H  HCH2  0   0.217  41.6540  -25.3146  22.9066
 UE5  H41  H  HNH1  0   0.409  42.7064  -33.3390  25.1512
 UE5  H42  H  HNH1  0   0.390  39.5401  -42.5369  25.7249
 UE5  H43  H  HOH1  0   0.445  42.6286  -37.1603  27.1163
 UE5  C01  C  CH3   0  -0.649  44.6711  -23.7922  22.1735
 UE5  C16  C  CH2   0  -0.316  43.6924  -34.8888  26.1721

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
 UE5  C39  C40  single    1.520  0.020  1.520
 UE5  C39  N06  single    1.452  0.020  1.452
 UE5  C34  C35  aromatic  1.389  0.020  1.389
 UE5  C34  C33  aromatic  1.388  0.020  1.388
 UE5  C07  N06  single    1.446  0.020  1.446
 UE5  C07  C08  single    1.506  0.020  1.506
 UE5  C40  C02  single    1.534  0.020  1.534
 UE5  C35  C30  aromatic  1.391  0.020  1.391
 UE5  N06  C05  single    1.453  0.020  1.453
 UE5  C09  C08  aromatic  1.391  0.020  1.391
 UE5  C09  C10  aromatic  1.386  0.020  1.386
 UE5  C01  C02  single    1.531  0.020  1.531
 UE5  C33  C32  aromatic  1.390  0.020  1.390
 UE5  C08  C11  aromatic  1.393  0.020  1.393
 UE5  C05  C04  single    1.519  0.020  1.519
 UE5  C02  C04  single    1.533  0.020  1.533
 UE5  C02  C03  single    1.527  0.020  1.527
 UE5  C30  C29  single    1.514  0.020  1.514
 UE5  C30  C31  aromatic  1.392  0.020  1.392
 UE5  C29  N28  single    1.439  0.020  1.439
 UE5  C10  C13  aromatic  1.392  0.020  1.392
 UE5  C11  C12  aromatic  1.385  0.020  1.385
 UE5  C32  C31  aromatic  1.388  0.020  1.388
 UE5  C20  C19  single    1.523  0.020  1.523
 UE5  C20  N22  single    1.453  0.020  1.453
 UE5  C13  C12  aromatic  1.395  0.020  1.395
 UE5  C13  C14  single    1.496  0.020  1.496
 UE5  N28  C27  single    1.348  0.020  1.348
 UE5  C19  C18  single    1.528  0.020  1.528
 UE5  C36  C27  aromatic  1.394  0.020  1.394
 UE5  C36  C23  aromatic  1.398  0.020  1.398
 UE5  C18  C17  single    1.528  0.020  1.528
 UE5  C27  N26  aromatic  1.347  0.020  1.347
 UE5  N22  C23  single    1.360  0.020  1.360
 UE5  N22  C21  single    1.450  0.020  1.450
 UE5  C14  O38  double    1.223  0.020  1.223
 UE5  C14  N15  single    1.347  0.020  1.347
 UE5  C23  N24  aromatic  1.347  0.020  1.347
 UE5  C21  C17  single    1.537  0.020  1.537
 UE5  N15  C16  single    1.444  0.020  1.444
 UE5  C17  C16  single    1.541  0.020  1.541
 UE5  C17  O37  single    1.415  0.020  1.415
 UE5  N26  C25  aromatic  1.317  0.020  1.317
 UE5  N24  C25  aromatic  1.319  0.020  1.319
 UE5  C10  H1   single    0.930  0.020  1.080
 UE5  C20  H2   single    0.970  0.020  1.090
 UE5  C20  H3   single    0.970  0.020  1.090
 UE5  C21  H4   single    0.970  0.020  1.090
 UE5  C21  H5   single    0.970  0.020  1.090
 UE5  C01  H6   single    0.970  0.020  1.090
 UE5  C01  H7   single    0.970  0.020  1.090
 UE5  C01  H8   single    0.970  0.020  1.090
 UE5  C03  H9   single    0.970  0.020  1.090
 UE5  C03  H10  single    0.970  0.020  1.090
 UE5  C03  H11  single    0.970  0.020  1.090
 UE5  C04  H12  single    0.970  0.020  1.090
 UE5  C04  H13  single    0.970  0.020  1.090
 UE5  C05  H14  single    0.970  0.020  1.090
 UE5  C05  H15  single    0.970  0.020  1.090
 UE5  C07  H16  single    0.970  0.020  1.090
 UE5  C07  H17  single    0.970  0.020  1.090
 UE5  C09  H18  single    0.930  0.020  1.080
 UE5  C11  H19  single    0.930  0.020  1.080
 UE5  C12  H20  single    0.930  0.020  1.080
 UE5  C16  H21  single    0.970  0.020  1.090
 UE5  C16  H22  single    0.970  0.020  1.090
 UE5  C18  H23  single    0.970  0.020  1.090
 UE5  C18  H24  single    0.970  0.020  1.090
 UE5  C19  H25  single    0.970  0.020  1.090
 UE5  C19  H26  single    0.970  0.020  1.090
 UE5  C25  H27  single    0.930  0.020  1.080
 UE5  C29  H28  single    0.970  0.020  1.090
 UE5  C29  H29  single    0.970  0.020  1.090
 UE5  C31  H30  single    0.930  0.020  1.080
 UE5  C32  H31  single    0.930  0.020  1.080
 UE5  C33  H32  single    0.930  0.020  1.080
 UE5  C34  H33  single    0.930  0.020  1.080
 UE5  C35  H34  single    0.930  0.020  1.080
 UE5  C36  H35  single    0.930  0.020  1.080
 UE5  C39  H36  single    0.970  0.020  1.090
 UE5  C39  H37  single    0.970  0.020  1.090
 UE5  C40  H38  single    0.970  0.020  1.090
 UE5  C40  H39  single    0.970  0.020  1.090
 UE5  N15  H41  single    0.860  0.020  1.020
 UE5  N28  H42  single    0.860  0.020  1.020
 UE5  O37  H43  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
 UE5  H1   C10  C09  119.64  3.000
 UE5  H1   C10  C13  119.85  3.000
 UE5  C09  C10  C13  120.51  3.000
 UE5  C14  C13  C12  123.00  3.000
 UE5  C14  C13  C10  118.35  3.000
 UE5  C12  C13  C10  118.62  3.000
 UE5  O37  C17  C18  106.71  3.000
 UE5  O37  C17  C16  107.81  3.000
 UE5  C18  C17  C16  112.06  3.000
 UE5  O37  C17  C21  110.11  3.000
 UE5  C16  C17  C21  110.42  3.000
 UE5  C18  C17  C21  109.64  3.000
 UE5  H3   C20  H2   106.08  3.000
 UE5  H3   C20  N22  111.21  3.000
 UE5  H2   C20  N22  107.38  3.000
 UE5  H3   C20  C19  112.02  3.000
 UE5  H2   C20  C19  109.76  3.000
 UE5  N22  C20  C19  110.19  3.000
 UE5  H5   C21  H4   107.16  3.000
 UE5  H5   C21  N22  110.05  3.000
 UE5  H4   C21  N22  107.69  3.000
 UE5  H5   C21  C17  110.83  3.000
 UE5  H4   C21  C17  110.11  3.000
 UE5  N22  C21  C17  110.88  3.000
 UE5  C40  C02  C04  107.75  3.000
 UE5  C04  C02  C03  109.59  3.000
 UE5  C40  C02  C03  109.53  3.000
 UE5  C03  C02  C01  108.52  3.000
 UE5  C04  C02  C01  110.56  3.000
 UE5  C40  C02  C01  110.87  3.000
 UE5  H11  C03  H10  107.85  3.000
 UE5  H11  C03  H9   107.76  3.000
 UE5  H10  C03  H9   107.68  3.000
 UE5  H11  C03  C02  111.19  3.000
 UE5  H10  C03  C02  111.10  3.000
 UE5  H9   C03  C02  111.10  3.000
 UE5  H13  C04  H12  106.64  3.000
 UE5  H13  C04  C05  109.31  3.000
 UE5  H12  C04  C05  108.36  3.000
 UE5  H13  C04  C02  110.09  3.000
 UE5  H12  C04  C02  109.20  3.000
 UE5  C05  C04  C02  113.03  3.000
 UE5  H15  C05  H14  106.12  3.000
 UE5  H15  C05  N06  111.01  3.000
 UE5  H14  C05  N06  108.90  3.000
 UE5  H15  C05  C04  110.58  3.000
 UE5  H14  C05  C04  109.07  3.000
 UE5  N06  C05  C04  111.02  3.000
 UE5  H17  C07  H16  105.93  3.000
 UE5  H17  C07  N06  112.19  3.000
 UE5  H16  C07  N06  107.99  3.000
 UE5  H17  C07  C08  109.30  3.000
 UE5  H16  C07  C08  108.42  3.000
 UE5  N06  C07  C08  112.70  3.000
 UE5  C11  C08  C09  118.40  3.000
 UE5  C11  C08  C07  120.69  3.000
 UE5  C09  C08  C07  120.90  3.000
 UE5  H18  C09  C08  119.64  3.000
 UE5  H18  C09  C10  119.37  3.000
 UE5  C08  C09  C10  120.99  3.000
 UE5  H19  C11  C12  119.71  3.000
 UE5  H19  C11  C08  119.46  3.000
 UE5  C12  C11  C08  120.83  3.000
 UE5  H20  C12  C11  118.36  3.000
 UE5  H20  C12  C13  120.99  3.000
 UE5  C11  C12  C13  120.63  3.000
 UE5  O38  C14  N15  123.29  3.000
 UE5  N15  C14  C13  115.72  3.000
 UE5  O38  C14  C13  120.99  3.000
 UE5  H24  C18  H23  106.66  3.000
 UE5  H24  C18  C19  108.36  3.000
 UE5  H23  C18  C19  110.67  3.000
 UE5  H24  C18  C17  108.89  3.000
 UE5  H23  C18  C17  109.56  3.000
 UE5  C19  C18  C17  112.52  3.000
 UE5  H26  C19  H25  106.83  3.000
 UE5  H26  C19  C18  109.79  3.000
 UE5  H25  C19  C18  111.05  3.000
 UE5  H26  C19  C20  109.67  3.000
 UE5  H25  C19  C20  109.58  3.000
 UE5  C18  C19  C20  109.87  3.000
 UE5  N24  C23  N22  117.22  3.000
 UE5  N24  C23  C36  120.30  3.000
 UE5  N22  C23  C36  122.46  3.000
 UE5  H27  C25  N26  115.86  3.000
 UE5  H27  C25  N24  115.64  3.000
 UE5  N26  C25  N24  128.49  3.000
 UE5  N28  C27  N26  116.04  3.000
 UE5  N26  C27  C36  121.67  3.000
 UE5  N28  C27  C36  122.29  3.000
 UE5  H29  C29  H28  106.09  3.000
 UE5  H29  C29  N28  106.83  3.000
 UE5  H28  C29  N28  110.53  3.000
 UE5  H29  C29  C30  109.61  3.000
 UE5  H28  C29  C30  109.17  3.000
 UE5  N28  C29  C30  114.28  3.000
 UE5  C35  C30  C31  118.83  3.000
 UE5  C31  C30  C29  121.05  3.000
 UE5  C35  C30  C29  120.11  3.000
 UE5  H30  C31  C32  119.59  3.000
 UE5  H30  C31  C30  119.85  3.000
 UE5  C32  C31  C30  120.56  3.000
 UE5  H31  C32  C33  120.00  3.000
 UE5  H31  C32  C31  119.74  3.000
 UE5  C33  C32  C31  120.26  3.000
 UE5  H32  C33  C34  120.24  3.000
 UE5  H32  C33  C32  120.23  3.000
 UE5  C34  C33  C32  119.53  3.000
 UE5  H33  C34  C35  119.81  3.000
 UE5  H33  C34  C33  120.15  3.000
 UE5  C35  C34  C33  120.04  3.000
 UE5  H34  C35  C34  119.64  3.000
 UE5  H34  C35  C30  119.59  3.000
 UE5  C34  C35  C30  120.77  3.000
 UE5  H35  C36  C27  120.56  3.000
 UE5  H35  C36  C23  121.93  3.000
 UE5  C27  C36  C23  117.48  3.000
 UE5  H37  C39  H36  106.17  3.000
 UE5  H37  C39  N06  111.60  3.000
 UE5  H36  C39  N06  108.46  3.000
 UE5  H37  C39  C40  110.22  3.000
 UE5  H36  C39  C40  109.17  3.000
 UE5  N06  C39  C40  111.06  3.000
 UE5  H39  C40  H38  106.60  3.000
 UE5  H39  C40  C39  108.40  3.000
 UE5  H38  C40  C39  109.28  3.000
 UE5  H39  C40  C02  109.03  3.000
 UE5  H38  C40  C02  110.11  3.000
 UE5  C39  C40  C02  113.18  3.000
 UE5  C39  N06  C07  111.62  3.000
 UE5  C07  N06  C05  111.75  3.000
 UE5  C39  N06  C05  111.30  3.000
 UE5  H41  N15  C16  117.01  3.000
 UE5  H41  N15  C14  118.49  3.000
 UE5  C16  N15  C14  124.50  3.000
 UE5  C23  N22  C21  120.65  3.000
 UE5  C21  N22  C20  111.46  3.000
 UE5  C23  N22  C20  121.57  3.000
 UE5  C25  N24  C23  116.64  3.000
 UE5  C27  N26  C25  115.41  3.000
 UE5  H42  N28  C29  119.03  3.000
 UE5  H42  N28  C27  116.58  3.000
 UE5  C29  N28  C27  124.34  3.000
 UE5  H43  O37  C17  108.87  3.000
 UE5  H8   C01  H7   107.32  3.000
 UE5  H8   C01  H6   107.64  3.000
 UE5  H7   C01  H6   107.23  3.000
 UE5  H8   C01  C02  110.72  3.000
 UE5  H7   C01  C02  113.12  3.000
 UE5  H6   C01  C02  110.57  3.000
 UE5  H22  C16  H21  107.30  3.000
 UE5  H22  C16  N15  107.73  3.000
 UE5  H21  C16  N15  109.05  3.000
 UE5  H22  C16  C17  108.35  3.000
 UE5  H21  C16  C17  108.96  3.000
 UE5  N15  C16  C17  115.18  3.000

loop_
_chem_comp_tor.comp_id
_chem_comp_tor.id
_chem_comp_tor.atom_id_1
_chem_comp_tor.atom_id_2
_chem_comp_tor.atom_id_3
_chem_comp_tor.atom_id_4
_chem_comp_tor.value_angle
_chem_comp_tor.value_angle_esd
_chem_comp_tor.period
 UE5  CONST_01  C11  C08  C09  C10     0.00   0.0  0
 UE5  CONST_02  C11  C12  C13  C10     0.00   0.0  0
 UE5  CONST_03  C08  C09  C10  C13     0.00   0.0  0
 UE5  CONST_04  C08  C11  C12  C13     0.00   0.0  0
 UE5  CONST_05  C12  C11  C08  C09     0.00   0.0  0
 UE5  CONST_06  C12  C13  C10  C09     0.00   0.0  0
 UE5  CONST_07  N26  C27  C36  C23     0.00   0.0  0
 UE5  CONST_08  N26  C25  N24  C23     0.00   0.0  0
 UE5  CONST_09  C36  C27  N26  C25     0.00   0.0  0
 UE5  CONST_10  C36  C23  N24  C25     0.00   0.0  0
 UE5  CONST_11  N24  C23  C36  C27     0.00   0.0  0
 UE5  CONST_12  N24  C25  N26  C27     0.00   0.0  0
 UE5  CONST_13  C33  C34  C35  C30     0.00   0.0  0
 UE5  CONST_14  C33  C32  C31  C30     0.00   0.0  0
 UE5  CONST_15  C34  C35  C30  C31     0.00   0.0  0
 UE5  CONST_16  C34  C33  C32  C31     0.00   0.0  0
 UE5  CONST_17  C35  C34  C33  C32     0.00   0.0  0
 UE5  CONST_18  C35  C30  C31  C32     0.00   0.0  0
 UE5  CONST_19  N22  C23  N24  C25   180.00   0.0  0
 UE5  CONST_20  N22  C23  C36  C27   180.00   0.0  0
 UE5  CONST_21  C07  C08  C09  C10   180.00   0.0  0
 UE5  CONST_22  C12  C11  C08  C07   180.00   0.0  0
 UE5  CONST_23  C14  C13  C10  C09   180.00   0.0  0
 UE5  CONST_24  C14  C13  C12  C11   180.00   0.0  0
 UE5  CONST_25  N28  C27  C36  C23   180.00   0.0  0
 UE5  CONST_26  N28  C27  N26  C25   180.00   0.0  0
 UE5  CONST_27  C34  C35  C30  C29   180.00   0.0  0
 UE5  CONST_28  C32  C31  C30  C29   180.00   0.0  0
 UE5  CONST_29  H20  C12  C13  C10   180.00   0.0  0
 UE5  CONST_30  H18  C09  C10  C13   180.00   0.0  0
 UE5  CONST_31  H19  C11  C12  C13   180.00   0.0  0
 UE5  CONST_32  H1   C10  C09  C08   180.00   0.0  0
 UE5  CONST_33  H20  C12  C11  C08   180.00   0.0  0
 UE5  CONST_34  H19  C11  C08  C09   180.00   0.0  0
 UE5  CONST_35  H18  C09  C08  C11   180.00   0.0  0
 UE5  CONST_36  H1   C10  C13  C12   180.00   0.0  0
 UE5  CONST_37  H27  C25  N24  C23   180.00   0.0  0
 UE5  CONST_38  H27  C25  N26  C27   180.00   0.0  0
 UE5  CONST_39  H33  C34  C35  C30   180.00   0.0  0
 UE5  CONST_40  H31  C32  C31  C30   180.00   0.0  0
 UE5  CONST_41  H34  C35  C30  C31   180.00   0.0  0
 UE5  CONST_42  H32  C33  C32  C31   180.00   0.0  0
 UE5  CONST_43  H33  C34  C33  C32   180.00   0.0  0
 UE5  CONST_44  H34  C35  C34  C33   180.00   0.0  0
 UE5  CONST_45  H30  C31  C32  C33   180.00   0.0  0
 UE5  CONST_46  H31  C32  C33  C34   180.00   0.0  0
 UE5  CONST_47  H32  C33  C34  C35   180.00   0.0  0
 UE5  CONST_48  H30  C31  C30  C35   180.00   0.0  0
 UE5  CONST_49  H35  C36  C23  N22     0.00   0.0  0
 UE5  CONST_50  H35  C36  C23  N24   180.00   0.0  0
 UE5  CONST_51  H35  C36  C27  N26   180.00   0.0  0
 UE5  CONST_52  C36  C27  N28  C29     0.00   0.0  0
 UE5  CONST_53  N26  C27  N28  C29   180.00   0.0  0
 UE5  CONST_54  H42  N28  C27  C36   180.00   0.0  0
 UE5  CONST_55  H42  N28  C27  N26     0.00   0.0  0
 UE5  CONST_56  C16  N15  C14  C13   180.00   0.0  0
 UE5  CONST_57  H41  N15  C14  C13     0.00   0.0  0
 UE5  CONST_58  O38  C14  N15  C16     0.00   0.0  0
 UE5  CONST_59  H41  N15  C14  O38   180.00   0.0  0
 UE5  Var_01    C20  C19  C18  C17    51.83  30.0  1
 UE5  Var_02    C20  N22  C21  C17   -62.07  30.0  1
 UE5  Var_03    C23  N22  C21  C17    90.43  30.0  1
 UE5  Var_04    C36  C23  N22  C20   -15.51  30.0  2
 UE5  Var_05    N24  C23  N22  C20   166.27  30.0  2
 UE5  Var_06    C19  C20  N22  C21    62.93  30.0  1
 UE5  Var_07    C36  C23  N22  C21  -165.22  30.0  2
 UE5  Var_08    N24  C23  N22  C21    16.56  30.0  2
 UE5  Var_09    N06  C39  C40  C02    55.93  30.0  1
 UE5  Var_10    N06  C05  C04  C02   -56.38  30.0  1
 UE5  Var_11    C39  N06  C05  C04    59.22  30.0  1
 UE5  Var_12    C39  C40  C02  C04   -50.69  30.0  1
 UE5  Var_13    C40  C39  N06  C05   -58.95  30.0  1
 UE5  Var_14    C40  C02  C04  C05    50.89  30.0  1
 UE5  Var_15    N22  C20  C19  C18   -56.62  30.0  1
 UE5  Var_16    C23  N22  C20  C19   -89.28  30.0  1
 UE5  Var_17    C39  C40  C02  C01    70.42  30.0  1
 UE5  Var_18    C05  C04  C02  C01   -70.41  30.0  1
 UE5  Var_19    C39  C40  C02  C03  -169.85  30.0  1
 UE5  Var_20    C05  C04  C02  C03   170.00  30.0  1
 UE5  Var_21    C07  N06  C05  C04  -175.24  30.0  1
 UE5  Var_22    C08  C07  N06  C05    68.57  30.0  1
 UE5  Var_23    C40  C39  N06  C07   175.44  30.0  1
 UE5  Var_24    C39  N06  C07  C08  -166.07  30.0  3
 UE5  Var_25    N06  C07  C08  C09  -137.74  30.0  3
 UE5  Var_26    N06  C07  C08  C11    43.31  30.0  3
 UE5  Var_27    H25  C19  C18  C17   -69.56  30.0  1
 UE5  Var_28    H26  C19  C18  C17   172.52  30.0  1
 UE5  Var_29    H23  C18  C19  C20   174.77  30.0  1
 UE5  Var_30    H24  C18  C19  C20   -68.62  30.0  1
 UE5  Var_31    H4   C21  N22  C20    58.45  30.0  1
 UE5  Var_32    H5   C21  N22  C20   174.95  30.0  1
 UE5  Var_33    H2   C20  N22  C21   -56.58  30.0  1
 UE5  Var_34    H3   C20  N22  C21  -172.23  30.0  1
 UE5  Var_35    H36  C39  C40  C02   175.48  30.0  1
 UE5  Var_36    H37  C39  C40  C02   -68.27  30.0  1
 UE5  Var_37    H14  C05  C04  C02  -176.37  30.0  1
 UE5  Var_38    H15  C05  C04  C02    67.30  30.0  1
 UE5  Var_39    H38  C40  C02  C04  -173.34  30.0  1
 UE5  Var_40    H39  C40  C02  C04    70.03  30.0  1
 UE5  Var_41    H36  C39  N06  C05  -178.92  30.0  1
 UE5  Var_42    H37  C39  N06  C05    64.47  30.0  1
 UE5  Var_43    H2   C20  C19  C18    61.43  30.0  1
 UE5  Var_44    H3   C20  C19  C18   179.00  30.0  1
 UE5  Var_45    H2   C20  N22  C23   151.21  30.0  1
 UE5  Var_46    H3   C20  N22  C23    35.56  30.0  1
 UE5  Var_47    H4   C21  N22  C23  -149.05  30.0  1
 UE5  Var_48    H5   C21  N22  C23   -32.56  30.0  1
 UE5  Var_49    H14  C05  N06  C39   179.32  30.0  1
 UE5  Var_50    H15  C05  N06  C39   -64.21  30.0  1
 UE5  Var_51    H12  C04  C02  C40   -69.80  30.0  1
 UE5  Var_52    H13  C04  C02  C40   173.44  30.0  1
 UE5  Var_53    H38  C40  C39  N06   179.03  30.0  1
 UE5  Var_54    H39  C40  C39  N06   -65.15  30.0  1
 UE5  Var_55    H12  C04  C05  N06    64.78  30.0  1
 UE5  Var_56    H13  C04  C05  N06  -179.36  30.0  1
 UE5  Var_57    H25  C19  C20  N22    65.65  30.0  1
 UE5  Var_58    H26  C19  C20  N22  -177.38  30.0  1
 UE5  Var_59    O38  C14  C13  C10    27.69  30.0  2
 UE5  Var_60    N15  C14  C13  C10  -151.69  30.0  2
 UE5  Var_61    O38  C14  C13  C12  -150.39  30.0  2
 UE5  Var_62    N15  C14  C13  C12    30.24  30.0  2
 UE5  Var_63    C30  C29  N28  C27    66.07  30.0  2
 UE5  Var_64    N28  C29  C30  C31    40.54  30.0  2
 UE5  Var_65    N28  C29  C30  C35  -139.75  30.0  2
 UE5  Var_66    H38  C40  C02  C01   -52.22  30.0  1
 UE5  Var_67    H39  C40  C02  C01  -168.85  30.0  1
 UE5  Var_68    H12  C04  C02  C01   168.90  30.0  1
 UE5  Var_69    H13  C04  C02  C01    52.14  30.0  1
 UE5  Var_70    H38  C40  C02  C03    67.51  30.0  1
 UE5  Var_71    H39  C40  C02  C03   -49.12  30.0  1
 UE5  Var_72    H12  C04  C02  C03    49.32  30.0  1
 UE5  Var_73    H13  C04  C02  C03   -67.44  30.0  1
 UE5  Var_74    H6   C01  C02  C04   -60.64  30.0  3
 UE5  Var_75    H7   C01  C02  C04    59.65  30.0  3
 UE5  Var_76    H8   C01  C02  C04  -179.84  30.0  3
 UE5  Var_77    H9   C03  C02  C04    60.98  30.0  3
 UE5  Var_78    H10  C03  C02  C04  -179.16  30.0  3
 UE5  Var_79    H11  C03  C02  C04   -59.03  30.0  3
 UE5  Var_80    H16  C07  N06  C05  -171.70  30.0  1
 UE5  Var_81    H17  C07  N06  C05   -55.33  30.0  1
 UE5  Var_82    H36  C39  N06  C07    55.47  30.0  1
 UE5  Var_83    H37  C39  N06  C07   -61.15  30.0  1
 UE5  Var_84    H14  C05  N06  C07   -55.14  30.0  1
 UE5  Var_85    H15  C05  N06  C07    61.34  30.0  1
 UE5  Var_86    H16  C07  C08  C09   102.77  30.0  3
 UE5  Var_87    H17  C07  C08  C09   -12.27  30.0  3
 UE5  Var_88    H16  C07  C08  C11   -76.18  30.0  3
 UE5  Var_89    H17  C07  C08  C11   168.78  30.0  3
 UE5  Var_90    H28  C29  C30  C31   164.88  30.0  2
 UE5  Var_91    H29  C29  C30  C31   -79.31  30.0  2
 UE5  Var_92    H28  C29  C30  C35   -15.42  30.0  2
 UE5  Var_93    H29  C29  C30  C35   100.39  30.0  2
 UE5  Var_94    H16  C07  N06  C39   -46.34  30.0  1
 UE5  Var_95    H17  C07  N06  C39    70.04  30.0  1
 UE5  Var_96    H6   C01  C02  C40   179.92  30.0  3
 UE5  Var_97    H7   C01  C02  C40   -59.79  30.0  3
 UE5  Var_98    H8   C01  C02  C40    60.71  30.0  3
 UE5  Var_99    H9   C03  C02  C40   179.00  30.0  3
 UE5  Var_100   H10  C03  C02  C40   -61.15  30.0  3
 UE5  Var_101   H11  C03  C02  C40    58.98  30.0  3
 UE5  Var_102   C14  N15  C16  C17   -99.76  30.0  1
 UE5  Var_103   H41  N15  C16  C17    80.38  30.0  1
 UE5  Var_104   H9   C03  C02  C01   -59.84  30.0  3
 UE5  Var_105   H10  C03  C02  C01    60.01  30.0  3
 UE5  Var_106   H11  C03  C02  C01  -179.86  30.0  3
 UE5  Var_107   H6   C01  C02  C03    59.59  30.0  3
 UE5  Var_108   H7   C01  C02  C03   179.88  30.0  3
 UE5  Var_109   H8   C01  C02  C03   -59.62  30.0  3
 UE5  Var_110   H28  C29  N28  C27   -57.53  30.0  2
 UE5  Var_111   H29  C29  N28  C27  -172.53  30.0  2
 UE5  Var_112   H42  N28  C29  C30  -111.31  30.0  3
 UE5  Var_113   H21  C16  N15  C14    23.06  30.0  3
 UE5  Var_114   H22  C16  N15  C14   139.21  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
 UE5  chir_01  C17  C21  C18  O37  positiv

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
 UE5  plan-1  C10  0.020
 UE5  plan-1  C13  0.020
 UE5  plan-1  C07  0.020
 UE5  plan-1  C08  0.020
 UE5  plan-1  C09  0.020
 UE5  plan-1  C11  0.020
 UE5  plan-1  C12  0.020
 UE5  plan-1  C14  0.020
 UE5  plan-1  H1   0.020
 UE5  plan-1  H18  0.020
 UE5  plan-1  H19  0.020
 UE5  plan-1  H20  0.020
 UE5  plan-2  C29  0.020
 UE5  plan-2  C30  0.020
 UE5  plan-2  C31  0.020
 UE5  plan-2  C32  0.020
 UE5  plan-2  C33  0.020
 UE5  plan-2  C34  0.020
 UE5  plan-2  C35  0.020
 UE5  plan-2  H30  0.020
 UE5  plan-2  H31  0.020
 UE5  plan-2  H32  0.020
 UE5  plan-2  H33  0.020
 UE5  plan-2  H34  0.020
 UE5  plan-3  C23  0.020
 UE5  plan-3  C25  0.020
 UE5  plan-3  C27  0.020
 UE5  plan-3  C36  0.020
 UE5  plan-3  N22  0.020
 UE5  plan-3  N24  0.020
 UE5  plan-3  N26  0.020
 UE5  plan-3  N28  0.020
 UE5  plan-3  H27  0.020
 UE5  plan-3  H35  0.020
 UE5  plan-4  C27  0.020
 UE5  plan-4  C29  0.020
 UE5  plan-4  N28  0.020
 UE5  plan-4  H42  0.020
 UE5  plan-5  C13  0.020
 UE5  plan-5  C14  0.020
 UE5  plan-5  N15  0.020
 UE5  plan-5  O38  0.020
 UE5  plan-5  H41  0.020
 UE5  plan-5  C16  0.020

