# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Thu Aug  4 19:19:30 2022
#   Inital geometry file: a 196 line input string
#   Ligand name: (2~{R})-2-[5-[5-chloranyl-2-(oxan-4-ylamino)pyrimidin-4-yl]-3-oxidanylidene-1~{H}-isoindol-2-yl]-~{N}-[(1~{S})-1-[6-(4-methylpiperazin-1-yl)pyridin-2-yl]-2-oxidanyl-ethyl]propanamide
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: C[C@@H](N1Cc2ccc(cc2C1=O)c3nc(NC4CCOCC4)ncc3Cl)C(=O)N[C@H](CO)c5cccc(n5)N6CCN(C)CC6
#
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
 UOE  UOE  "(2~{R})-2-[5-[5-chloranyl-2-(oxan-4-ylamino)pyrimidin-4-yl]-3-oxidanylidene-1~{H}-isoindol-2-yl]-~{N}-[(1~{S})-1-[6-(4-methylpiperazin-1-yl)pyridin-2-yl]-2-oxidanyl-ethyl]propanamide"
  ligand  84  45  .  2022-08-11  2022-08-11
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as OK
;

data_comp_UOE
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
 UOE  C1   C   CH3   0  -0.690   1.3389   9.9521  44.2348
 UOE  C2   C   CH1   0  -0.217   2.1601   8.7972  44.7999
 UOE  C5   C   CR56  0   0.087   5.6503   9.9938  44.7691
 UOE  C6   C   CR16  0  -0.308   6.7640  10.8154  44.7591
 UOE  C7   C   CR16  0  -0.265   8.0137  10.2228  44.8693
 UOE  C8   C   CR6   0   0.046   8.1584   8.8378  45.0125
 UOE  C10  C   CR56  0  -0.059   5.7957   8.6219  44.8762
 UOE  C11  C   CR5   0   0.558   4.4568   8.0020  44.8472
 UOE  C13  C   CR6   0   0.333   9.5196   8.2690  45.1148
 UOE  C15  C   CR6   0   0.599  11.6354   8.1908  44.2492
 UOE  C19  C   CH2   0  -0.183  11.3862   9.5999  39.8508
 UOE  C21  C   CH2   0  -0.182  13.1187  11.0305  40.4996
 UOE  C22  C   CH2   0  -0.466  13.4486  10.2037  41.7335
 UOE  C24  C   CR16  0   0.018  11.2202   6.9168  46.0674
 UOE  C25  C   CR6   0  -0.202   9.9087   7.3734  46.1074
 UOE  C27  C   C     0   0.559   1.8238   8.5553  46.2770
 UOE  C31  C   CH2   0  -0.173  -0.9203   6.5976  47.7511
 UOE  C35  C   CR16  0  -0.145  -0.8304  10.1257  50.4975
 UOE  C36  C   CR16  0  -0.413  -1.2839  11.1741  49.7260
 UOE  C37  C   CR6   0   0.524  -1.2616  11.0346  48.3235
 UOE  C40  C   CH2   0  -0.301  -2.0094  13.3454  47.9512
 UOE  N3   N   NR5   0  -0.500   3.5755   9.0180  44.6621
 UOE  C4   C   CH2   0  -0.279   4.1963  10.3290  44.6778
 UOE  C9   C   CR16  0  -0.329   7.0331   8.0203  45.0123
 UOE  O12  O   O     0  -0.470   4.1738   6.8226  44.9674
 UOE  N14  N   N     0  -0.477  10.3925   8.6726  44.2023
 UOE  N16  N   NH1   0  -0.665  12.5261   8.6216  43.3404
 UOE  C17  C   CH1   0  -0.067  12.2042   9.4620  42.2085
 UOE  C18  C   CH2   0  -0.456  11.6031   8.6787  41.0415
 UOE  O20  O   O2    0  -0.477  12.5786  10.2453  39.4612
 UOE  N23  N   N     0  -0.448  12.0811   7.3036  45.1536
 UOE  CL1  CL  CL    0  -0.116   8.8709   6.8620  47.3877
 UOE  O28  O   O     0  -0.477   2.5678   8.9183  47.1728
 UOE  N29  N   NH1   0  -0.634   0.6647   7.9189  46.4921
 UOE  C30  C   CH1   0  -0.159   0.1559   7.6739  47.8180
 UOE  C33  C   CR6   0   0.263  -0.3510   8.9264  48.5107
 UOE  C34  C   CR16  0  -0.370  -0.3527   8.9689  49.8960
 UOE  N38  N   N     0  -0.487  -0.7815   9.9254  47.7574
 UOE  N39  N   NT    0  -0.508  -1.7496  11.9998  47.4792
 UOE  C41  C   CH2   0  -0.277  -3.0483  14.0347  47.0863
 UOE  N42  N   NT    0  -0.410  -2.6624  14.0229  45.6935
 UOE  C44  C   CH2   0  -0.284  -2.5049  12.6550  45.2492
 UOE  C45  C   CH2   0  -0.302  -1.4471  11.9345  46.0609
 UOE  H50  H   HCH3  0   0.263   0.2802   9.6989  44.2526
 UOE  H49  H   HCH3  0   0.247   1.4681  10.8709  44.8067
 UOE  H51  H   HCH3  0   0.259   1.6152  10.1433  43.1986
 UOE  H46  H   HCH1  0   0.284   1.9065   7.8952  44.2362
 UOE  H54  H   HCR6  0   0.263   6.6736  11.8901  44.6680
 UOE  H55  H   HCR6  0   0.266   8.8991  10.8452  44.8577
 UOE  H62  H   HCH2  0   0.198  10.6125  10.3434  40.0965
 UOE  H61  H   HCH2  0   0.237  11.0310   9.0355  38.9871
 UOE  H63  H   HCH2  0   0.238  14.0187  11.5062  40.1070
 UOE  H64  H   HCH2  0   0.198  12.4181  11.8324  40.7771
 UOE  H65  H   HCH2  0   0.231  14.2413   9.4859  41.4975
 UOE  H66  H   HCH2  0   0.247  13.8272  10.8608  42.5198
 UOE  H67  H   HCR6  0   0.289  11.5733   6.2134  46.8145
 UOE  H69  H   HCH2  0   0.220  -1.2655   6.3903  48.7710
 UOE  H70  H   HCH2  0   0.225  -0.4640   5.6761  47.3690
 UOE  H74  H   HCR6  0   0.264  -1.6381  12.0699  50.2122
 UOE  H75  H   HCH2  0   0.224  -1.0847  13.9381  47.9598
 UOE  H76  H   HCH2  0   0.256  -2.3960  13.3267  48.9670
 UOE  H79  H   HCH3  0   0.233  -3.6640  15.7879  45.2060
 UOE  H81  H   HCH3  0   0.233  -3.2760  14.7482  43.8348
 UOE  H80  H   HCH3  0   0.192  -4.6218  14.3289  44.9071
 UOE  H53  H   HCH2  0   0.277   3.9637  10.8993  43.7753
 UOE  H52  H   HCH2  0   0.277   3.8676  10.9191  45.5377
 UOE  H56  H   HCR6  0   0.266   7.1176   6.9440  45.0901
 UOE  H57  H   HNH1  0   0.392  13.4155   8.1458  43.3378
 UOE  H58  H   HCH1  0   0.244  11.4713  10.2018  42.5414
 UOE  H59  H   HCH2  0   0.242  10.6512   8.2288  41.3328
 UOE  H60  H   HCH2  0   0.227  12.2781   7.8635  40.7625
 UOE  H68  H   HNH1  0   0.401   0.0557   7.7188  45.7131
 UOE  H47  H   HCH1  0   0.277   0.9632   7.2622  48.4301
 UOE  H71  H   HOH1  0   0.461  -2.5571   6.3152  46.7489
 UOE  H72  H   HCR6  0   0.251   0.0224   8.1395  50.4809
 UOE  H78  H   HCH2  0   0.242  -3.1464  15.0681  47.4274
 UOE  H77  H   HCH2  0   0.194  -4.0274  13.5482  47.2421
 UOE  H82  H   HCH2  0   0.192  -3.4546  12.0940  45.3117
 UOE  H83  H   HCH2  0   0.239  -2.1975  12.6488  44.2008
 UOE  H84  H   HCH2  0   0.263  -1.4031  10.8954  45.7484
 UOE  H85  H   HCH2  0   0.217  -0.4626  12.3785  45.8583
 UOE  O32  O   OH1   0  -0.662  -1.9596   7.0491  46.9184
 UOE  H73  H   HCR6  0   0.261  -0.8385  10.2177  51.5763
 UOE  C43  C   CH3   0  -0.516  -3.6047  14.7499  44.8750

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
 UOE  O20  C19  single    1.411  0.020  1.411
 UOE  O20  C21  single    1.409  0.020  1.409
 UOE  C19  C18  single    1.521  0.020  1.521
 UOE  C18  C17  single    1.529  0.020  1.529
 UOE  C21  C22  single    1.522  0.020  1.522
 UOE  C22  C17  single    1.525  0.020  1.525
 UOE  C17  N16  single    1.446  0.020  1.446
 UOE  N16  C15  single    1.343  0.020  1.343
 UOE  C15  N14  aromatic  1.334  0.020  1.334
 UOE  C15  N23  aromatic  1.343  0.020  1.343
 UOE  N14  C13  aromatic  1.326  0.020  1.326
 UOE  N23  C24  aromatic  1.314  0.020  1.314
 UOE  C43  N42  single    1.444  0.020  1.444
 UOE  C13  C8   single    1.479  0.020  1.479
 UOE  C13  C25  aromatic  1.392  0.020  1.392
 UOE  C24  C25  aromatic  1.389  0.020  1.389
 UOE  C9   C8   aromatic  1.391  0.020  1.391
 UOE  C9   C10  aromatic  1.383  0.020  1.383
 UOE  C8   C7   aromatic  1.400  0.020  1.400
 UOE  C25  CL1  single    1.726  0.020  1.726
 UOE  O12  C11  double    1.219  0.020  1.219
 UOE  C44  N42  single    1.447  0.020  1.447
 UOE  C44  C45  single    1.516  0.020  1.516
 UOE  C10  C11  single    1.476  0.020  1.476
 UOE  C10  C5   aromatic  1.384  0.020  1.384
 UOE  C11  N3   single    1.358  0.020  1.358
 UOE  C7   C6   aromatic  1.387  0.020  1.387
 UOE  C1   C2   single    1.526  0.020  1.526
 UOE  N42  C41  single    1.445  0.020  1.445
 UOE  N3   C2   single    1.439  0.020  1.439
 UOE  N3   C4   single    1.451  0.020  1.451
 UOE  C5   C6   aromatic  1.384  0.020  1.384
 UOE  C5   C4   single    1.495  0.020  1.495
 UOE  C2   C27  single    1.534  0.020  1.534
 UOE  C45  N39  single    1.452  0.020  1.452
 UOE  C41  C40  single    1.517  0.020  1.517
 UOE  C27  N29  single    1.340  0.020  1.340
 UOE  C27  O28  double    1.220  0.020  1.220
 UOE  N29  C30  single    1.441  0.020  1.441
 UOE  O32  C31  single    1.406  0.020  1.406
 UOE  N39  C40  single    1.450  0.020  1.450
 UOE  N39  C37  single    1.372  0.020  1.372
 UOE  N38  C37  aromatic  1.335  0.020  1.335
 UOE  N38  C33  aromatic  1.323  0.020  1.323
 UOE  C31  C30  single    1.523  0.020  1.523
 UOE  C37  C36  aromatic  1.410  0.020  1.410
 UOE  C30  C33  single    1.518  0.020  1.518
 UOE  C33  C34  aromatic  1.386  0.020  1.386
 UOE  C36  C35  aromatic  1.378  0.020  1.378
 UOE  C34  C35  aromatic  1.389  0.020  1.389
 UOE  C1   H50  single    0.970  0.020  1.090
 UOE  C1   H49  single    0.970  0.020  1.090
 UOE  C1   H51  single    0.970  0.020  1.090
 UOE  C2   H46  single    0.970  0.020  1.090
 UOE  C6   H54  single    0.930  0.020  1.080
 UOE  C7   H55  single    0.930  0.020  1.080
 UOE  C19  H62  single    0.970  0.020  1.090
 UOE  C19  H61  single    0.970  0.020  1.090
 UOE  C21  H63  single    0.970  0.020  1.090
 UOE  C21  H64  single    0.970  0.020  1.090
 UOE  C22  H65  single    0.970  0.020  1.090
 UOE  C22  H66  single    0.970  0.020  1.090
 UOE  C24  H67  single    0.930  0.020  1.080
 UOE  C31  H69  single    0.970  0.020  1.090
 UOE  C31  H70  single    0.970  0.020  1.090
 UOE  C35  H73  single    0.930  0.020  1.080
 UOE  C36  H74  single    0.930  0.020  1.080
 UOE  C40  H75  single    0.970  0.020  1.090
 UOE  C40  H76  single    0.970  0.020  1.090
 UOE  C43  H79  single    0.970  0.020  1.090
 UOE  C43  H81  single    0.970  0.020  1.090
 UOE  C43  H80  single    0.970  0.020  1.090
 UOE  C4   H53  single    0.970  0.020  1.090
 UOE  C4   H52  single    0.970  0.020  1.090
 UOE  C9   H56  single    0.930  0.020  1.080
 UOE  N16  H57  single    0.860  0.020  1.020
 UOE  C17  H58  single    0.970  0.020  1.090
 UOE  C18  H59  single    0.970  0.020  1.090
 UOE  C18  H60  single    0.970  0.020  1.090
 UOE  N29  H68  single    0.860  0.020  1.020
 UOE  C30  H47  single    0.970  0.020  1.090
 UOE  O32  H71  single    0.850  0.020  0.980
 UOE  C34  H72  single    0.930  0.020  1.080
 UOE  C41  H78  single    0.970  0.020  1.090
 UOE  C41  H77  single    0.970  0.020  1.090
 UOE  C44  H82  single    0.970  0.020  1.090
 UOE  C44  H83  single    0.970  0.020  1.090
 UOE  C45  H84  single    0.970  0.020  1.090
 UOE  C45  H85  single    0.970  0.020  1.090

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
 UOE  H51  C1   H49  108.73  3.000
 UOE  H51  C1   H50  107.64  3.000
 UOE  H49  C1   H50  107.62  3.000
 UOE  H51  C1   C2   110.40  3.000
 UOE  H49  C1   C2   112.33  3.000
 UOE  H50  C1   C2   109.96  3.000
 UOE  H46  C2   N3   107.77  3.000
 UOE  H46  C2   C27  108.39  3.000
 UOE  N3   C2   C27  109.39  3.000
 UOE  H46  C2   C1   107.98  3.000
 UOE  C27  C2   C1   110.98  3.000
 UOE  N3   C2   C1   112.20  3.000
 UOE  C4   C5   C10  109.22  3.000
 UOE  C4   C5   C6   130.48  3.000
 UOE  C10  C5   C6   120.30  3.000
 UOE  H54  C6   C7   120.39  3.000
 UOE  H54  C6   C5   121.52  3.000
 UOE  C7   C6   C5   118.08  3.000
 UOE  H55  C7   C8   119.04  3.000
 UOE  H55  C7   C6   119.37  3.000
 UOE  C8   C7   C6   121.58  3.000
 UOE  C9   C8   C13  121.24  3.000
 UOE  C9   C8   C7   119.86  3.000
 UOE  C13  C8   C7   118.87  3.000
 UOE  C9   C10  C11  129.13  3.000
 UOE  C11  C10  C5   108.64  3.000
 UOE  C9   C10  C5   122.22  3.000
 UOE  O12  C11  N3   125.93  3.000
 UOE  N3   C11  C10  106.10  3.000
 UOE  O12  C11  C10  127.97  3.000
 UOE  N14  C13  C25  120.17  3.000
 UOE  C25  C13  C8   123.64  3.000
 UOE  N14  C13  C8   116.19  3.000
 UOE  N23  C15  N16  116.57  3.000
 UOE  N23  C15  N14  124.85  3.000
 UOE  N16  C15  N14  118.57  3.000
 UOE  H61  C19  H62  107.29  3.000
 UOE  H61  C19  O20  107.05  3.000
 UOE  H62  C19  O20  110.29  3.000
 UOE  H61  C19  C18  110.66  3.000
 UOE  H62  C19  C18  109.55  3.000
 UOE  O20  C19  C18  111.88  3.000
 UOE  H64  C21  H63  107.35  3.000
 UOE  H64  C21  O20  110.35  3.000
 UOE  H63  C21  O20  107.10  3.000
 UOE  H64  C21  C22  109.24  3.000
 UOE  H63  C21  C22  110.48  3.000
 UOE  O20  C21  C22  112.20  3.000
 UOE  H66  C22  H65  107.37  3.000
 UOE  H66  C22  C17  110.56  3.000
 UOE  H65  C22  C17  109.82  3.000
 UOE  H66  C22  C21  109.39  3.000
 UOE  H65  C22  C21  109.77  3.000
 UOE  C17  C22  C21  109.88  3.000
 UOE  H67  C24  N23  117.16  3.000
 UOE  H67  C24  C25  120.03  3.000
 UOE  N23  C24  C25  122.81  3.000
 UOE  CL1  C25  C24  119.45  3.000
 UOE  CL1  C25  C13  123.47  3.000
 UOE  C24  C25  C13  117.05  3.000
 UOE  N29  C27  O28  123.45  3.000
 UOE  O28  C27  C2   121.77  3.000
 UOE  N29  C27  C2   114.78  3.000
 UOE  H70  C31  H69  107.22  3.000
 UOE  H70  C31  O32  111.77  3.000
 UOE  H69  C31  O32  112.26  3.000
 UOE  H70  C31  C30  108.36  3.000
 UOE  H69  C31  C30  108.36  3.000
 UOE  O32  C31  C30  108.74  3.000
 UOE  H73  C35  C34  120.33  3.000
 UOE  H73  C35  C36  119.37  3.000
 UOE  C34  C35  C36  120.29  3.000
 UOE  H74  C36  C37  122.39  3.000
 UOE  H74  C36  C35  119.16  3.000
 UOE  C37  C36  C35  118.45  3.000
 UOE  N39  C37  N38  116.84  3.000
 UOE  N38  C37  C36  120.66  3.000
 UOE  N39  C37  C36  122.48  3.000
 UOE  H76  C40  H75  107.54  3.000
 UOE  H76  C40  C41  107.27  3.000
 UOE  H75  C40  C41  109.62  3.000
 UOE  H76  C40  N39  110.62  3.000
 UOE  H75  C40  N39  110.65  3.000
 UOE  C41  C40  N39  111.03  3.000
 UOE  C4   N3   C11  113.39  3.000
 UOE  C4   N3   C2   123.95  3.000
 UOE  C11  N3   C2   120.70  3.000
 UOE  H52  C4   H53  107.68  3.000
 UOE  H52  C4   N3   111.57  3.000
 UOE  H53  C4   N3   111.82  3.000
 UOE  H52  C4   C5   111.43  3.000
 UOE  H53  C4   C5   112.00  3.000
 UOE  N3   C4   C5   102.38  3.000
 UOE  H56  C9   C10  120.64  3.000
 UOE  H56  C9   C8   121.41  3.000
 UOE  C10  C9   C8   117.93  3.000
 UOE  C15  N14  C13  118.65  3.000
 UOE  H57  N16  C17  117.93  3.000
 UOE  H57  N16  C15  115.79  3.000
 UOE  C17  N16  C15  124.63  3.000
 UOE  H58  C17  C18  108.39  3.000
 UOE  H58  C17  N16  107.71  3.000
 UOE  C18  C17  N16  112.79  3.000
 UOE  H58  C17  C22  108.22  3.000
 UOE  N16  C17  C22  110.18  3.000
 UOE  C18  C17  C22  109.41  3.000
 UOE  H60  C18  H59  107.38  3.000
 UOE  H60  C18  C17  109.49  3.000
 UOE  H59  C18  C17  110.49  3.000
 UOE  H60  C18  C19  109.85  3.000
 UOE  H59  C18  C19  109.51  3.000
 UOE  C17  C18  C19  110.08  3.000
 UOE  C21  O20  C19  112.05  3.000
 UOE  C24  N23  C15  116.45  3.000
 UOE  H68  N29  C30  117.62  3.000
 UOE  H68  N29  C27  119.51  3.000
 UOE  C30  N29  C27  122.27  3.000
 UOE  H47  C30  C33  107.56  3.000
 UOE  H47  C30  N29  108.56  3.000
 UOE  C33  C30  N29  113.41  3.000
 UOE  H47  C30  C31  106.27  3.000
 UOE  C33  C30  C31  111.53  3.000
 UOE  N29  C30  C31  109.21  3.000
 UOE  N38  C33  C34  123.06  3.000
 UOE  C34  C33  C30  118.79  3.000
 UOE  N38  C33  C30  118.14  3.000
 UOE  H72  C34  C33  121.09  3.000
 UOE  H72  C34  C35  121.58  3.000
 UOE  C33  C34  C35  117.32  3.000
 UOE  C33  N38  C37  120.20  3.000
 UOE  C45  N39  C40  113.41  3.000
 UOE  C40  N39  C37  121.09  3.000
 UOE  C45  N39  C37  119.70  3.000
 UOE  H77  C41  H78  107.04  3.000
 UOE  H77  C41  N42  111.66  3.000
 UOE  H78  C41  N42  109.43  3.000
 UOE  H77  C41  C40  109.06  3.000
 UOE  H78  C41  C40  108.25  3.000
 UOE  N42  C41  C40  111.27  3.000
 UOE  C44  N42  C41  109.43  3.000
 UOE  C41  N42  C43  111.58  3.000
 UOE  C44  N42  C43  111.89  3.000
 UOE  H83  C44  H82  107.05  3.000
 UOE  H83  C44  C45  108.35  3.000
 UOE  H82  C44  C45  109.16  3.000
 UOE  H83  C44  N42  109.31  3.000
 UOE  H82  C44  N42  111.66  3.000
 UOE  C45  C44  N42  111.16  3.000
 UOE  H85  C45  H84  107.29  3.000
 UOE  H85  C45  C44  109.54  3.000
 UOE  H84  C45  C44  109.21  3.000
 UOE  H85  C45  N39  110.40  3.000
 UOE  H84  C45  N39  109.43  3.000
 UOE  C44  C45  N39  110.88  3.000
 UOE  H71  O32  C31  108.58  3.000
 UOE  H80  C43  H81  107.79  3.000
 UOE  H80  C43  H79  107.74  3.000
 UOE  H81  C43  H79  107.89  3.000
 UOE  H80  C43  N42  113.18  3.000
 UOE  H81  C43  N42  110.05  3.000
 UOE  H79  C43  N42  110.02  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
 UOE  CONST_01  C8   C9   C10  C5      0.00   0.0  0
 UOE  CONST_02  C8   C7   C6   C5      0.00   0.0  0
 UOE  CONST_03  C13  C8   C7   C6    180.00   0.0  0
 UOE  CONST_04  C9   C8   C7   C6      0.00   0.0  0
 UOE  CONST_05  C9   C10  C5   C6      0.00   0.0  0
 UOE  CONST_08  C10  C9   C8   C7      0.00   0.0  0
 UOE  CONST_09  C10  C5   C6   C7      0.00   0.0  0
 UOE  CONST_10  C15  N14  C13  C8    180.00   0.0  0
 UOE  CONST_11  C24  C25  C13  C8    180.00   0.0  0
 UOE  CONST_12  C13  C8   C9   C10   180.00   0.0  0
 UOE  CONST_13  N23  C15  N14  C13     0.00   0.0  0
 UOE  CONST_14  N23  C24  C25  C13     0.00   0.0  0
 UOE  CONST_15  C25  C13  N14  C15     0.00   0.0  0
 UOE  CONST_16  C25  C24  N23  C15     0.00   0.0  0
 UOE  CONST_17  N14  C15  N23  C24     0.00   0.0  0
 UOE  CONST_18  N14  C13  C25  C24     0.00   0.0  0
 UOE  CONST_20  N38  C37  C36  C35     0.00   0.0  0
 UOE  CONST_21  N38  C33  C34  C35     0.00   0.0  0
 UOE  CONST_22  C33  N38  C37  C36     0.00   0.0  0
 UOE  CONST_23  C33  C34  C35  C36     0.00   0.0  0
 UOE  CONST_24  C34  C33  N38  C37     0.00   0.0  0
 UOE  CONST_25  C34  C35  C36  C37     0.00   0.0  0
 UOE  CONST_27  N39  C37  C36  C35   180.00   0.0  0
 UOE  CONST_28  N39  C37  N38  C33   180.00   0.0  0
 UOE  CONST_29  C4   N3   C11  C10     0.00   0.0  0
 UOE  CONST_30  CL1  C25  C13  C8      0.00   0.0  0
 UOE  CONST_31  N16  C15  N14  C13   180.00   0.0  0
 UOE  CONST_32  N16  C15  N23  C24   180.00   0.0  0
 UOE  CONST_33  C30  C33  C34  C35   180.00   0.0  0
 UOE  CONST_34  C30  C33  N38  C37   180.00   0.0  0
 UOE  CONST_35  CL1  C25  C13  N14   180.00   0.0  0
 UOE  CONST_36  CL1  C25  C24  N23   180.00   0.0  0
 UOE  CONST_37  C17  N16  C15  N14     0.00   0.0  0
 UOE  CONST_38  N23  C15  N16  C17   180.00   0.0  0
 UOE  CONST_39  C10  C11  N3   C2    180.00   0.0  0
 UOE  CONST_40  O12  C11  N3   C4    180.00   0.0  0
 UOE  CONST_41  H56  C9   C10  C5    180.00   0.0  0
 UOE  CONST_42  H55  C7   C6   C5    180.00   0.0  0
 UOE  CONST_43  H56  C9   C8   C7    180.00   0.0  0
 UOE  CONST_44  H54  C6   C7   C8    180.00   0.0  0
 UOE  CONST_45  H54  C6   C5   C10   180.00   0.0  0
 UOE  CONST_46  H56  C9   C10  C11     0.00   0.0  0
 UOE  CONST_47  H56  C9   C8   C13     0.00   0.0  0
 UOE  CONST_48  H55  C7   C8   C13     0.00   0.0  0
 UOE  CONST_49  H67  C24  C25  C13   180.00   0.0  0
 UOE  CONST_50  H67  C24  N23  C15   180.00   0.0  0
 UOE  CONST_51  H72  C34  C35  C36   180.00   0.0  0
 UOE  CONST_52  H73  C35  C36  C37   180.00   0.0  0
 UOE  CONST_53  H54  C6   C5   C4      0.00   0.0  0
 UOE  CONST_54  H55  C7   C8   C9    180.00   0.0  0
 UOE  CONST_55  H73  C35  C34  C33   180.00   0.0  0
 UOE  CONST_56  H74  C36  C35  C34   180.00   0.0  0
 UOE  CONST_57  H74  C36  C37  N38   180.00   0.0  0
 UOE  CONST_58  H72  C34  C33  N38   180.00   0.0  0
 UOE  CONST_59  H74  C36  C37  N39     0.00   0.0  0
 UOE  CONST_60  O12  C11  N3   C2      0.00   0.0  0
 UOE  CONST_61  H57  N16  C15  N14   180.00   0.0  0
 UOE  CONST_62  H57  N16  C15  N23     0.00   0.0  0
 UOE  CONST_63  C30  N29  C27  C2    180.00   0.0  0
 UOE  CONST_64  C30  N29  C27  O28     0.00   0.0  0
 UOE  CONST_65  H68  N29  C27  C2      0.00   0.0  0
 UOE  CONST_66  H68  N29  C27  O28   180.00   0.0  0
 UOE  Var_01    C22  C21  O20  C19    59.85  30.0  1
 UOE  Var_02    C18  C19  O20  C21   -59.71  30.0  1
 UOE  Var_03    C45  N39  C37  C36   166.93  30.0  1
 UOE  Var_04    C40  N39  C37  C36    15.52  30.0  1
 UOE  Var_05    C44  C45  N39  C37   155.01  30.0  1
 UOE  Var_06    C41  C40  N39  C37  -155.70  30.0  1
 UOE  Var_07    C44  N42  C41  C40    59.22  30.0  1
 UOE  Var_08    C44  C45  N39  C40   -51.51  30.0  1
 UOE  Var_09    N38  C37  N39  C40  -165.87  30.0  2
 UOE  Var_10    O20  C19  C18  C17    56.27  30.0  1
 UOE  Var_11    O20  C21  C22  C17   -56.32  30.0  1
 UOE  Var_12    C45  N39  C37  N38   -14.45  30.0  1
 UOE  Var_13    N42  C44  C45  N39    55.47  30.0  1
 UOE  Var_14    N42  C41  C40  N39   -54.96  30.0  1
 UOE  Var_15    C45  C44  N42  C41   -59.53  30.0  1
 UOE  Var_16    C45  N39  C40  C41    51.23  30.0  1
 UOE  Var_17    C43  N42  C41  C40  -176.40  30.0  1
 UOE  Var_18    C45  C44  N42  C43   176.28  30.0  1
 UOE  Var_19    H53  C4   C5   C6     56.66  30.0  1
 UOE  Var_20    H52  C4   C5   C6    -64.04  30.0  1
 UOE  Var_21    H53  C4   C5   C10  -123.29  30.0  1
 UOE  Var_22    H52  C4   C5   C10   116.02  30.0  1
 UOE  Var_23    H53  C4   N3   C11   125.43  30.0  1
 UOE  Var_24    H52  C4   N3   C11  -113.90  30.0  1
 UOE  Var_25    H63  C21  O20  C19  -178.76  30.0  1
 UOE  Var_26    H64  C21  O20  C19   -62.22  30.0  1
 UOE  Var_27    H62  C19  O20  C21    62.49  30.0  1
 UOE  Var_28    H61  C19  O20  C21   178.90  30.0  1
 UOE  Var_29    H84  C45  N39  C37    34.48  30.0  1
 UOE  Var_30    H85  C45  N39  C37   -83.40  30.0  1
 UOE  Var_31    H75  C40  N39  C37    82.35  30.0  1
 UOE  Var_32    H76  C40  N39  C37   -36.72  30.0  1
 UOE  Var_33    H84  C45  N39  C40  -172.04  30.0  1
 UOE  Var_34    H85  C45  N39  C40    70.08  30.0  1
 UOE  Var_35    H62  C19  C18  C17   -66.35  30.0  1
 UOE  Var_36    H61  C19  C18  C17   175.55  30.0  1
 UOE  Var_37    H63  C21  C22  C17  -175.75  30.0  1
 UOE  Var_38    H64  C21  C22  C17    66.38  30.0  1
 UOE  Var_39    H59  C18  C19  O20   177.93  30.0  1
 UOE  Var_40    H60  C18  C19  O20   -64.37  30.0  1
 UOE  Var_41    H65  C22  C21  O20    64.55  30.0  1
 UOE  Var_42    H66  C22  C21  O20  -177.87  30.0  1
 UOE  Var_43    H82  C44  C45  N39   -68.15  30.0  1
 UOE  Var_44    H83  C44  C45  N39   175.60  30.0  1
 UOE  Var_45    H78  C41  C40  N39  -175.23  30.0  1
 UOE  Var_46    H77  C41  C40  N39    68.65  30.0  1
 UOE  Var_47    H82  C44  N42  C41    62.65  30.0  1
 UOE  Var_48    H83  C44  N42  C41  -179.09  30.0  1
 UOE  Var_49    H84  C45  C44  N42   176.14  30.0  1
 UOE  Var_50    H85  C45  C44  N42   -66.63  30.0  1
 UOE  Var_51    H75  C40  C41  N42    67.59  30.0  1
 UOE  Var_52    H76  C40  C41  N42  -175.93  30.0  1
 UOE  Var_53    H78  C41  N42  C44   178.80  30.0  1
 UOE  Var_54    H77  C41  N42  C44   -62.89  30.0  1
 UOE  Var_55    H75  C40  N39  C45   -70.72  30.0  1
 UOE  Var_56    H76  C40  N39  C45   170.21  30.0  1
 UOE  Var_57    H53  C4   N3   C2    -70.44  30.0  1
 UOE  Var_58    H52  C4   N3   C2     50.23  30.0  1
 UOE  Var_59    H82  C44  N42  C43   -61.55  30.0  1
 UOE  Var_60    H83  C44  N42  C43    56.72  30.0  1
 UOE  Var_61    H78  C41  N42  C43   -56.82  30.0  1
 UOE  Var_62    H77  C41  N42  C43    61.49  30.0  1
 UOE  Var_63    H79  C43  N42  C41    59.72  30.0  3
 UOE  Var_64    H81  C43  N42  C41   178.47  30.0  3
 UOE  Var_65    H80  C43  N42  C41   -60.86  30.0  3
 UOE  Var_66    H79  C43  N42  C44  -177.29  30.0  3
 UOE  Var_67    H81  C43  N42  C44   -58.54  30.0  3
 UOE  Var_68    H80  C43  N42  C44    62.13  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
 UOE  chir_01  C2   C1   N3   C27  negativ
 UOE  chir_02  C17  C18  C22  N16  positiv
 UOE  chir_03  C30  N29  C31  C33  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
 UOE  plan-1  C8   0.020
 UOE  plan-1  C13  0.020
 UOE  plan-1  C15  0.020
 UOE  plan-1  C24  0.020
 UOE  plan-1  C25  0.020
 UOE  plan-1  N14  0.020
 UOE  plan-1  N16  0.020
 UOE  plan-1  N23  0.020
 UOE  plan-1  CL1  0.020
 UOE  plan-1  H67  0.020
 UOE  plan-2  C35  0.020
 UOE  plan-2  C36  0.020
 UOE  plan-2  C37  0.020
 UOE  plan-2  C30  0.020
 UOE  plan-2  C33  0.020
 UOE  plan-2  C34  0.020
 UOE  plan-2  N38  0.020
 UOE  plan-2  N39  0.020
 UOE  plan-2  H74  0.020
 UOE  plan-2  H72  0.020
 UOE  plan-2  H73  0.020
 UOE  plan-3  C2   0.020
 UOE  plan-3  C27  0.020
 UOE  plan-3  O28  0.020
 UOE  plan-3  N29  0.020
 UOE  plan-3  C30  0.020
 UOE  plan-3  H68  0.020
 UOE  plan-4  C15  0.020
 UOE  plan-4  N16  0.020
 UOE  plan-4  C17  0.020
 UOE  plan-4  H57  0.020
 UOE  plan-5  C2   0.020
 UOE  plan-5  C5   0.020
 UOE  plan-5  C6   0.020
 UOE  plan-5  C7   0.020
 UOE  plan-5  C8   0.020
 UOE  plan-5  C10  0.020
 UOE  plan-5  C11  0.020
 UOE  plan-5  C13  0.020
 UOE  plan-5  N3   0.020
 UOE  plan-5  C4   0.020
 UOE  plan-5  C9   0.020
 UOE  plan-5  O12  0.020
 UOE  plan-5  H54  0.020
 UOE  plan-5  H55  0.020
 UOE  plan-5  H56  0.020

