# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Tue Aug  2 21:48:15 2022
#   Inital geometry file: a 162 line input string
#   Ligand name: 3-[4-[(4,4-dimethylpiperidin-1-yl)methyl]phenyl]-8-[6-(methylamino)pyrimidin-4-yl]-1,3,8-triazaspiro[4.5]decan-2-one
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CNc1cc(ncn1)N2CCC3(CC2)CN(C(=O)N3)c4ccc(CN5CCC(C)(C)CC5)cc4
#
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
 UY2  UY2  "3-[4-[(4,4-dimethylpiperidin-1-yl)methyl]phenyl]-8-[6-(methylamino)pyrimidin-4-yl]-1,3,8-triazaspiro[4.5]decan-2-one"
  ligand  71  34  .  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 (reasonable std)
;

data_comp_UY2
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
 UY2  C10  C  CR6   0   0.063  16.1757  -22.8218  -15.0853
 UY2  C13  C  CR6   0   0.357  13.8930  -22.1948  -13.5436
 UY2  C15  C  CR5   0   0.668  11.7222  -22.6367  -12.4301
 UY2  C20  C  CH2   0  -0.423  10.4161  -19.7169  -12.5660
 UY2  C21  C  CH2   0  -0.310  10.7066  -18.2218  -12.5474
 UY2  C24  C  CR16  0  -0.530   9.8669  -15.5235  -11.9943
 UY2  C02  C  CT    0  -0.099  21.3229  -23.6634  -14.2627
 UY2  C03  C  CH2   0  -0.405  21.0488  -22.6630  -15.3926
 UY2  C04  C  CH2   0  -0.282  19.7601  -22.9516  -16.1458
 UY2  C05  C  CH3   0  -0.637  22.4792  -23.1587  -13.4019
 UY2  C06  C  CH2   0  -0.402  20.0550  -23.7642  -13.4059
 UY2  C07  C  CH2   0  -0.284  18.8001  -24.0170  -14.2248
 UY2  C09  C  CH2   0  -0.306  17.3745  -23.1297  -15.9454
 UY2  C11  C  CR16  0  -0.273  16.2108  -21.8150  -14.1274
 UY2  C12  C  CR16  0  -0.327  15.0966  -21.5080  -13.3638
 UY2  C18  C  CH2   0  -0.296  12.7447  -20.5914  -12.0282
 UY2  C19  C  CR5   0   0.090  11.2786  -20.5052  -11.5798
 UY2  C23  C  CR6   0   0.575  10.3203  -16.3769  -10.9829
 UY2  C25  C  CR6   0   0.519   9.5163  -14.2216  -11.6268
 UY2  C27  C  CH3   0  -0.530   8.8894  -13.5856  -13.9202
 UY2  C29  C  CR16  0   0.053  10.0783  -14.6796   -9.4957
 UY2  C31  C  CH2   0  -0.312  11.4595  -18.3976  -10.2264
 UY2  C32  C  CH2   0  -0.442  11.1204  -19.8785  -10.2034
 UY2  C33  C  CR16  0  -0.293  13.8454  -23.2000  -14.5130
 UY2  C34  C  CR16  0  -0.304  14.9770  -23.5052  -15.2542
 UY2  N08  N  NT    0  -0.418  18.6278  -22.9902  -15.2379
 UY2  N14  N  NR5   0  -0.607  12.7789  -21.8257  -12.7878
 UY2  N16  N  NR15  0  -0.677  10.9354  -21.9153  -11.5827
 UY2  N22  N  NT    0  -0.500  10.6531  -17.6798  -11.2027
 UY2  N26  N  NH1   0  -0.644   9.0629  -13.3243  -12.5170
 UY2  N28  N  N     0  -0.482   9.6230  -13.7923  -10.3542
 UY2  N30  N  N     0  -0.501  10.4328  -15.9295   -9.7185
 UY2  H1   H  HCH2  0   0.248   9.3651  -19.8777  -12.3096
 UY2  H2   H  HCH2  0   0.254  10.5608  -20.0876  -13.5841
 UY2  H3   H  HCH2  0   0.235  11.6822  -18.0110  -13.0050
 UY2  H4   H  HCH2  0   0.267   9.9586  -17.7416  -13.1729
 UY2  H5   H  HCR6  0   0.273   9.7943  -15.8314  -13.0246
 UY2  H6   H  HCH3  0   0.221  21.8871  -25.7469  -14.0268
 UY2  H7   H  HCH3  0   0.227  20.9253  -25.4577  -15.4699
 UY2  H8   H  HCH3  0   0.221  22.6126  -24.9643  -15.4298
 UY2  H9   H  HCH2  0   0.222  21.8869  -22.6520  -16.0958
 UY2  H10  H  HCH2  0   0.217  20.9808  -21.6556  -14.9684
 UY2  H11  H  HCH2  0   0.188  19.8515  -23.8897  -16.7205
 UY2  H12  H  HCH2  0   0.233  19.5877  -22.1600  -16.8799
 UY2  H13  H  HCH3  0   0.220  22.6826  -23.8451  -12.5768
 UY2  H14  H  HCH3  0   0.220  23.3957  -23.0646  -13.9888
 UY2  H15  H  HCH3  0   0.220  22.2542  -22.1795  -12.9735
 UY2  H16  H  HCH2  0   0.216  19.9235  -22.8287  -12.8516
 UY2  H17  H  HCH2  0   0.222  20.1707  -24.5574  -12.6614
 UY2  H18  H  HCH2  0   0.238  17.9321  -24.0077  -13.5627
 UY2  H19  H  HCH2  0   0.192  18.8310  -25.0227  -14.6800
 UY2  H20  H  HCH2  0   0.205  17.2550  -24.1336  -16.3885
 UY2  H21  H  HCH2  0   0.246  17.3888  -22.4323  -16.7900
 UY2  H22  H  HCR6  0   0.241  17.1314  -21.2705  -13.9594
 UY2  H23  H  HCR6  0   0.270  15.1810  -20.7251  -12.6219
 UY2  H24  H  HCH2  0   0.259  13.4136  -20.6391  -11.1608
 UY2  H25  H  HCH2  0   0.270  13.0536  -19.7454  -12.6422
 UY2  H26  H  HCH3  0   0.264   8.5188  -12.6826  -14.3969
 UY2  H27  H  HCH3  0   0.234   9.8281  -13.8623  -14.4066
 UY2  H28  H  HCH3  0   0.235   8.1660  -14.3841  -14.1022
 UY2  H29  H  HCR6  0   0.241  10.1753  -14.3388   -8.4681
 UY2  H30  H  HCH2  0   0.232  12.5266  -18.2612  -10.4510
 UY2  H31  H  HCH2  0   0.277  11.2885  -17.9683   -9.2447
 UY2  H32  H  HCH2  0   0.246  10.0881  -20.0100   -9.8661
 UY2  H33  H  HCH2  0   0.251  11.7664  -20.3829   -9.4818
 UY2  H34  H  HCR6  0   0.265  12.9335  -23.7443  -14.6996
 UY2  H35  H  HCR6  0   0.244  14.9132  -24.2974  -15.9918
 UY2  H37  H  HNR5  0   0.393   9.9782  -22.2070  -11.4508
 UY2  H38  H  HNH1  0   0.389   8.8572  -12.4052  -12.1638
 UY2  O17  O  O     0  -0.493  11.5334  -23.7865  -12.7794
 UY2  C01  C  CH3   0  -0.648  21.7008  -25.0325  -14.8320

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
 UY2  C09  C10  single    1.507  0.020  1.507
 UY2  C09  N08  single    1.446  0.020  1.446
 UY2  C04  N08  single    1.452  0.020  1.452
 UY2  C04  C03  single    1.520  0.020  1.520
 UY2  C10  C34  aromatic  1.390  0.020  1.390
 UY2  C10  C11  aromatic  1.390  0.020  1.390
 UY2  N08  C07  single    1.453  0.020  1.453
 UY2  C34  C33  aromatic  1.387  0.020  1.387
 UY2  C03  C02  single    1.534  0.020  1.534
 UY2  C01  C02  single    1.530  0.020  1.530
 UY2  C11  C12  aromatic  1.385  0.020  1.385
 UY2  C07  C06  single    1.520  0.020  1.520
 UY2  C33  C13  aromatic  1.397  0.020  1.397
 UY2  C02  C06  single    1.534  0.020  1.534
 UY2  C02  C05  single    1.527  0.020  1.527
 UY2  C12  C13  aromatic  1.397  0.020  1.397
 UY2  C13  N14  single    1.396  0.020  1.396
 UY2  C27  N26  single    1.438  0.020  1.438
 UY2  N14  C15  single    1.379  0.020  1.379
 UY2  N14  C18  single    1.450  0.020  1.450
 UY2  N26  C25  single    1.343  0.020  1.343
 UY2  O17  C15  double    1.216  0.020  1.216
 UY2  C15  N16  single    1.363  0.020  1.363
 UY2  C18  C19  single    1.536  0.020  1.536
 UY2  C21  C20  single    1.523  0.020  1.523
 UY2  C21  N22  single    1.451  0.020  1.451
 UY2  C20  C19  single    1.529  0.020  1.529
 UY2  C24  C25  aromatic  1.397  0.020  1.397
 UY2  C24  C23  aromatic  1.399  0.020  1.399
 UY2  C25  N28  aromatic  1.347  0.020  1.347
 UY2  N16  C19  single    1.451  0.020  1.451
 UY2  C19  C32  single    1.521  0.020  1.521
 UY2  N22  C23  single    1.363  0.020  1.363
 UY2  N22  C31  single    1.456  0.020  1.456
 UY2  C23  N30  aromatic  1.346  0.020  1.346
 UY2  N28  C29  aromatic  1.316  0.020  1.316
 UY2  C32  C31  single    1.519  0.020  1.519
 UY2  N30  C29  aromatic  1.318  0.020  1.318
 UY2  C20  H1   single    0.970  0.020  1.090
 UY2  C20  H2   single    0.970  0.020  1.090
 UY2  C21  H3   single    0.970  0.020  1.090
 UY2  C21  H4   single    0.970  0.020  1.090
 UY2  C24  H5   single    0.930  0.020  1.080
 UY2  C01  H6   single    0.970  0.020  1.090
 UY2  C01  H7   single    0.970  0.020  1.090
 UY2  C01  H8   single    0.970  0.020  1.090
 UY2  C03  H9   single    0.970  0.020  1.090
 UY2  C03  H10  single    0.970  0.020  1.090
 UY2  C04  H11  single    0.970  0.020  1.090
 UY2  C04  H12  single    0.970  0.020  1.090
 UY2  C05  H13  single    0.970  0.020  1.090
 UY2  C05  H14  single    0.970  0.020  1.090
 UY2  C05  H15  single    0.970  0.020  1.090
 UY2  C06  H16  single    0.970  0.020  1.090
 UY2  C06  H17  single    0.970  0.020  1.090
 UY2  C07  H18  single    0.970  0.020  1.090
 UY2  C07  H19  single    0.970  0.020  1.090
 UY2  C09  H20  single    0.970  0.020  1.090
 UY2  C09  H21  single    0.970  0.020  1.090
 UY2  C11  H22  single    0.930  0.020  1.080
 UY2  C12  H23  single    0.930  0.020  1.080
 UY2  C18  H24  single    0.970  0.020  1.090
 UY2  C18  H25  single    0.970  0.020  1.090
 UY2  C27  H26  single    0.970  0.020  1.090
 UY2  C27  H27  single    0.970  0.020  1.090
 UY2  C27  H28  single    0.970  0.020  1.090
 UY2  C29  H29  single    0.930  0.020  1.080
 UY2  C31  H30  single    0.970  0.020  1.090
 UY2  C31  H31  single    0.970  0.020  1.090
 UY2  C32  H32  single    0.970  0.020  1.090
 UY2  C32  H33  single    0.970  0.020  1.090
 UY2  C33  H34  single    0.930  0.020  1.080
 UY2  C34  H35  single    0.930  0.020  1.080
 UY2  N16  H37  single    0.890  0.020  1.040
 UY2  N26  H38  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
 UY2  C34  C10  C11  117.49  3.000
 UY2  C11  C10  C09  121.41  3.000
 UY2  C34  C10  C09  121.07  3.000
 UY2  N14  C13  C33  122.59  3.000
 UY2  N14  C13  C12  119.19  3.000
 UY2  C33  C13  C12  118.18  3.000
 UY2  O17  C15  N16  126.10  3.000
 UY2  N16  C15  N14  106.99  3.000
 UY2  O17  C15  N14  126.89  3.000
 UY2  H2   C20  H1   107.20  3.000
 UY2  H2   C20  C19  110.56  3.000
 UY2  H1   C20  C19  108.36  3.000
 UY2  H2   C20  C21  108.60  3.000
 UY2  H1   C20  C21  108.95  3.000
 UY2  C19  C20  C21  112.99  3.000
 UY2  H4   C21  H3   106.66  3.000
 UY2  H4   C21  N22  110.06  3.000
 UY2  H3   C21  N22  110.32  3.000
 UY2  H4   C21  C20  107.18  3.000
 UY2  H3   C21  C20  110.66  3.000
 UY2  N22  C21  C20  111.78  3.000
 UY2  H5   C24  C25  120.04  3.000
 UY2  H5   C24  C23  122.59  3.000
 UY2  C25  C24  C23  117.36  3.000
 UY2  C06  C02  C05  109.43  3.000
 UY2  C05  C02  C03  109.57  3.000
 UY2  C06  C02  C03  107.86  3.000
 UY2  C05  C02  C01  108.57  3.000
 UY2  C06  C02  C01  110.69  3.000
 UY2  C03  C02  C01  110.71  3.000
 UY2  H10  C03  H9   106.70  3.000
 UY2  H10  C03  C04  108.29  3.000
 UY2  H9   C03  C04  109.44  3.000
 UY2  H10  C03  C02  109.01  3.000
 UY2  H9   C03  C02  110.07  3.000
 UY2  C04  C03  C02  113.11  3.000
 UY2  H12  C04  H11  106.19  3.000
 UY2  H12  C04  N08  108.43  3.000
 UY2  H11  C04  N08  111.57  3.000
 UY2  H12  C04  C03  109.20  3.000
 UY2  H11  C04  C03  110.43  3.000
 UY2  N08  C04  C03  110.88  3.000
 UY2  H15  C05  H14  107.84  3.000
 UY2  H15  C05  H13  107.78  3.000
 UY2  H14  C05  H13  107.68  3.000
 UY2  H15  C05  C02  111.19  3.000
 UY2  H14  C05  C02  111.15  3.000
 UY2  H13  C05  C02  111.04  3.000
 UY2  H17  C06  H16  106.71  3.000
 UY2  H17  C06  C07  109.47  3.000
 UY2  H16  C06  C07  108.40  3.000
 UY2  H17  C06  C02  109.90  3.000
 UY2  H16  C06  C02  109.02  3.000
 UY2  C07  C06  C02  113.12  3.000
 UY2  H19  C07  H18  106.26  3.000
 UY2  H19  C07  N08  111.07  3.000
 UY2  H18  C07  N08  108.82  3.000
 UY2  H19  C07  C06  110.52  3.000
 UY2  H18  C07  C06  109.17  3.000
 UY2  N08  C07  C06  110.86  3.000
 UY2  H21  C09  H20  105.71  3.000
 UY2  H21  C09  N08  107.73  3.000
 UY2  H20  C09  N08  112.21  3.000
 UY2  H21  C09  C10  108.68  3.000
 UY2  H20  C09  C10  109.19  3.000
 UY2  N08  C09  C10  112.99  3.000
 UY2  H22  C11  C12  119.14  3.000
 UY2  H22  C11  C10  119.51  3.000
 UY2  C12  C11  C10  121.34  3.000
 UY2  H23  C12  C11  118.40  3.000
 UY2  H23  C12  C13  120.74  3.000
 UY2  C11  C12  C13  120.86  3.000
 UY2  H25  C18  H24  107.85  3.000
 UY2  H25  C18  N14  111.04  3.000
 UY2  H24  C18  N14  111.29  3.000
 UY2  H25  C18  C19  113.05  3.000
 UY2  H24  C18  C19  110.73  3.000
 UY2  N14  C18  C19  102.90  3.000
 UY2  N16  C19  C32  112.19  3.000
 UY2  C32  C19  C18  112.75  3.000
 UY2  N16  C19  C18   99.83  3.000
 UY2  C32  C19  C20  108.22  3.000
 UY2  N16  C19  C20  111.49  3.000
 UY2  C18  C19  C20  112.28  3.000
 UY2  N30  C23  N22  116.68  3.000
 UY2  N30  C23  C24  120.23  3.000
 UY2  N22  C23  C24  123.09  3.000
 UY2  N28  C25  N26  116.10  3.000
 UY2  N28  C25  C24  121.69  3.000
 UY2  N26  C25  C24  122.20  3.000
 UY2  H28  C27  H27  108.02  3.000
 UY2  H28  C27  H26  107.97  3.000
 UY2  H27  C27  H26  107.95  3.000
 UY2  H28  C27  N26  112.04  3.000
 UY2  H27  C27  N26  112.13  3.000
 UY2  H26  C27  N26  108.57  3.000
 UY2  H29  C29  N30  115.66  3.000
 UY2  H29  C29  N28  115.86  3.000
 UY2  N30  C29  N28  128.47  3.000
 UY2  H31  C31  H30  106.79  3.000
 UY2  H31  C31  N22  108.94  3.000
 UY2  H30  C31  N22  109.86  3.000
 UY2  H31  C31  C32  109.68  3.000
 UY2  H30  C31  C32  109.92  3.000
 UY2  N22  C31  C32  111.54  3.000
 UY2  H33  C32  H32  107.39  3.000
 UY2  H33  C32  C31  109.16  3.000
 UY2  H32  C32  C31  109.42  3.000
 UY2  H33  C32  C19  110.25  3.000
 UY2  H32  C32  C19  109.13  3.000
 UY2  C31  C32  C19  111.40  3.000
 UY2  H34  C33  C34  119.11  3.000
 UY2  H34  C33  C13  120.80  3.000
 UY2  C34  C33  C13  120.09  3.000
 UY2  H35  C34  C33  118.45  3.000
 UY2  H35  C34  C10  119.51  3.000
 UY2  C33  C34  C10  122.04  3.000
 UY2  C09  N08  C07  112.08  3.000
 UY2  C07  N08  C04  111.24  3.000
 UY2  C09  N08  C04  111.88  3.000
 UY2  C18  N14  C15  110.29  3.000
 UY2  C18  N14  C13  121.84  3.000
 UY2  C15  N14  C13  126.61  3.000
 UY2  H37  N16  C19  120.32  3.000
 UY2  H37  N16  C15  118.41  3.000
 UY2  C19  N16  C15  112.28  3.000
 UY2  C31  N22  C23  119.91  3.000
 UY2  C31  N22  C21  114.65  3.000
 UY2  C23  N22  C21  121.05  3.000
 UY2  H38  N26  C27  118.95  3.000
 UY2  H38  N26  C25  116.54  3.000
 UY2  C27  N26  C25  124.49  3.000
 UY2  C29  N28  C25  115.39  3.000
 UY2  C29  N30  C23  116.84  3.000
 UY2  H8   C01  H7   107.32  3.000
 UY2  H8   C01  H6   107.56  3.000
 UY2  H7   C01  H6   107.30  3.000
 UY2  H8   C01  C02  110.72  3.000
 UY2  H7   C01  C02  113.02  3.000
 UY2  H6   C01  C02  110.68  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
 UY2  CONST_01  C13  C33  C34  C10     0.00   0.0  0
 UY2  CONST_02  C13  C12  C11  C10     0.00   0.0  0
 UY2  CONST_03  C29  N28  C25  C24     0.00   0.0  0
 UY2  CONST_04  C29  N30  C23  C24     0.00   0.0  0
 UY2  CONST_05  C33  C34  C10  C11     0.00   0.0  0
 UY2  CONST_06  C33  C13  C12  C11     0.00   0.0  0
 UY2  CONST_07  C34  C10  C11  C12     0.00   0.0  0
 UY2  CONST_08  C34  C33  C13  C12     0.00   0.0  0
 UY2  CONST_09  N28  C25  C24  C23     0.00   0.0  0
 UY2  CONST_10  N28  C29  N30  C23     0.00   0.0  0
 UY2  CONST_11  N30  C23  C24  C25     0.00   0.0  0
 UY2  CONST_12  N30  C29  N28  C25     0.00   0.0  0
 UY2  CONST_13  N14  C13  C12  C11   180.00   0.0  0
 UY2  CONST_14  N22  C23  C24  C25   180.00   0.0  0
 UY2  CONST_15  N22  C23  N30  C29   180.00   0.0  0
 UY2  CONST_16  N14  C13  C33  C34   180.00   0.0  0
 UY2  CONST_17  N16  C15  N14  C13   180.00   0.0  0
 UY2  CONST_18  C19  C18  N14  C13   180.00   0.0  0
 UY2  CONST_21  N16  C15  N14  C18     0.00   0.0  0
 UY2  CONST_22  N14  C15  N16  C19     0.00   0.0  0
 UY2  CONST_24  C33  C34  C10  C09   180.00   0.0  0
 UY2  CONST_25  C12  C11  C10  C09   180.00   0.0  0
 UY2  CONST_26  N26  C25  C24  C23   180.00   0.0  0
 UY2  CONST_27  N26  C25  N28  C29   180.00   0.0  0
 UY2  CONST_28  O17  C15  N14  C13     0.00   0.0  0
 UY2  CONST_29  O17  C15  N14  C18   180.00   0.0  0
 UY2  CONST_30  O17  C15  N16  C19   180.00   0.0  0
 UY2  CONST_31  H34  C33  C34  C10   180.00   0.0  0
 UY2  CONST_32  H23  C12  C11  C10   180.00   0.0  0
 UY2  CONST_33  H35  C34  C33  C13   180.00   0.0  0
 UY2  CONST_34  H22  C11  C12  C13   180.00   0.0  0
 UY2  CONST_35  H35  C34  C10  C11   180.00   0.0  0
 UY2  CONST_36  H34  C33  C13  C12   180.00   0.0  0
 UY2  CONST_37  H29  C29  N30  C23   180.00   0.0  0
 UY2  CONST_38  H29  C29  N28  C25   180.00   0.0  0
 UY2  CONST_39  H23  C12  C13  C33   180.00   0.0  0
 UY2  CONST_40  H22  C11  C10  C34   180.00   0.0  0
 UY2  CONST_41  H34  C33  C13  N14     0.00   0.0  0
 UY2  CONST_42  H23  C12  C13  N14     0.00   0.0  0
 UY2  CONST_43  H5   C24  C23  N22     0.00   0.0  0
 UY2  CONST_44  H5   C24  C25  N28   180.00   0.0  0
 UY2  CONST_45  H5   C24  C23  N30   180.00   0.0  0
 UY2  CONST_46  H37  N16  C19  C18   180.00   0.0  0
 UY2  CONST_48  C27  N26  C25  C24     0.00   0.0  0
 UY2  CONST_49  N28  C25  N26  C27   180.00   0.0  0
 UY2  CONST_50  H38  N26  C25  C24   180.00   0.0  0
 UY2  CONST_51  H38  N26  C25  N28     0.00   0.0  0
 UY2  Var_01    C33  C13  N14  C15    29.19  30.0  1
 UY2  Var_02    C12  C13  N14  C15  -153.05  30.0  1
 UY2  Var_03    C20  C19  N16  C15    93.90  30.0  3
 UY2  Var_04    C32  C19  N16  C15  -144.53  30.0  3
 UY2  Var_05    C23  N22  C21  C20  -152.02  30.0  1
 UY2  Var_06    C31  N22  C21  C20    51.55  30.0  1
 UY2  Var_07    N14  C18  C19  C20   -91.88  30.0  3
 UY2  Var_08    C31  C32  C19  C20   -55.54  30.0  1
 UY2  Var_09    C18  C19  C20  C21   -71.41  30.0  1
 UY2  Var_10    N16  C19  C20  C21   177.52  30.0  1
 UY2  Var_11    C32  C19  C20  C21    53.68  30.0  1
 UY2  Var_12    C24  C23  N22  C21     7.42  30.0  2
 UY2  Var_13    N30  C23  N22  C21  -173.27  30.0  2
 UY2  Var_14    C32  C31  N22  C21   -54.16  30.0  1
 UY2  Var_15    C31  N22  C23  C24   162.64  30.0  1
 UY2  Var_16    N08  C04  C03  C02    56.17  30.0  1
 UY2  Var_17    N08  C07  C06  C02   -56.22  30.0  1
 UY2  Var_18    C07  N08  C04  C03   -59.58  30.0  1
 UY2  Var_19    C07  C06  C02  C03    50.54  30.0  1
 UY2  Var_20    C06  C07  N08  C04    59.61  30.0  1
 UY2  Var_21    C06  C02  C03  C04   -50.49  30.0  1
 UY2  Var_22    C18  N14  C13  C12    12.86  30.0  2
 UY2  Var_23    C33  C13  N14  C18  -164.90  30.0  1
 UY2  Var_24    C31  C32  C19  C18    69.27  30.0  1
 UY2  Var_25    N22  C21  C20  C19   -51.75  30.0  1
 UY2  Var_26    N22  C31  C32  C19    56.33  30.0  1
 UY2  Var_27    C32  C31  N22  C23   149.11  30.0  1
 UY2  Var_28    N30  C23  N22  C31   -18.06  30.0  2
 UY2  Var_29    N16  C19  C32  C31  -178.96  30.0  1
 UY2  Var_30    N14  C18  C19  C32   145.56  30.0  3
 UY2  Var_31    C04  N08  C09  C10  -165.27  30.0  3
 UY2  Var_32    C07  N08  C09  C10    68.98  30.0  3
 UY2  Var_33    C04  C03  C02  C01    70.74  30.0  1
 UY2  Var_34    C07  C06  C02  C01   -70.71  30.0  1
 UY2  Var_35    C09  N08  C04  C03   174.22  30.0  1
 UY2  Var_36    C05  C02  C03  C04  -169.54  30.0  1
 UY2  Var_37    C07  C06  C02  C05   169.67  30.0  1
 UY2  Var_38    C09  N08  C07  C06  -174.29  30.0  1
 UY2  Var_39    N08  C09  C10  C11    36.40  30.0  3
 UY2  Var_40    N08  C09  C10  C34  -145.88  30.0  3
 UY2  Var_41    H24  C18  N14  C13   -70.69  30.0  1
 UY2  Var_42    H25  C18  N14  C13    49.46  30.0  1
 UY2  Var_43    H24  C18  N14  C15    97.28  30.0  1
 UY2  Var_44    H25  C18  N14  C15  -142.56  30.0  1
 UY2  Var_45    H24  C18  C19  C20   149.11  30.0  3
 UY2  Var_46    H25  C18  C19  C20    27.96  30.0  3
 UY2  Var_47    H37  N16  C19  C20   -52.72  30.0  3
 UY2  Var_48    H32  C32  C19  C20    65.38  30.0  1
 UY2  Var_49    H33  C32  C19  C20  -176.89  30.0  1
 UY2  Var_50    H30  C31  N22  C21    67.98  30.0  1
 UY2  Var_51    H31  C31  N22  C21  -175.37  30.0  1
 UY2  Var_52    H11  C04  C03  C02   -68.02  30.0  1
 UY2  Var_53    H12  C04  C03  C02   175.57  30.0  1
 UY2  Var_54    H18  C07  C06  C02  -176.09  30.0  1
 UY2  Var_55    H19  C07  C06  C02    67.39  30.0  1
 UY2  Var_56    H16  C06  C02  C03   -70.14  30.0  1
 UY2  Var_57    H17  C06  C02  C03   173.22  30.0  1
 UY2  Var_58    H18  C07  N08  C04   179.69  30.0  1
 UY2  Var_59    H19  C07  N08  C04   -63.68  30.0  1
 UY2  Var_60    H9   C03  C02  C06  -173.25  30.0  1
 UY2  Var_61    H10  C03  C02  C06    70.04  30.0  1
 UY2  Var_62    H11  C04  N08  C07    63.96  30.0  1
 UY2  Var_63    H12  C04  N08  C07  -179.45  30.0  1
 UY2  Var_64    H1   C20  C19  C18   167.76  30.0  1
 UY2  Var_65    H2   C20  C19  C18    50.55  30.0  1
 UY2  Var_66    H32  C32  C19  C18  -169.81  30.0  1
 UY2  Var_67    H33  C32  C19  C18   -52.08  30.0  1
 UY2  Var_68    H3   C21  C20  C19    71.65  30.0  1
 UY2  Var_69    H4   C21  C20  C19  -172.42  30.0  1
 UY2  Var_70    H30  C31  C32  C19   -65.78  30.0  1
 UY2  Var_71    H31  C31  C32  C19   177.10  30.0  1
 UY2  Var_72    H3   C21  N22  C23    84.39  30.0  1
 UY2  Var_73    H4   C21  N22  C23   -33.04  30.0  1
 UY2  Var_74    H30  C31  N22  C23   -88.75  30.0  1
 UY2  Var_75    H31  C31  N22  C23    27.91  30.0  1
 UY2  Var_76    H3   C21  N22  C31   -72.04  30.0  1
 UY2  Var_77    H4   C21  N22  C31   170.53  30.0  1
 UY2  Var_78    H24  C18  C19  C32    26.55  30.0  3
 UY2  Var_79    H25  C18  C19  C32   -94.60  30.0  3
 UY2  Var_80    H1   C20  C19  C32   -67.15  30.0  1
 UY2  Var_81    H2   C20  C19  C32   175.64  30.0  1
 UY2  Var_82    H37  N16  C19  C32    68.84  30.0  3
 UY2  Var_83    H9   C03  C04  N08   179.28  30.0  1
 UY2  Var_84    H10  C03  C04  N08   -64.77  30.0  1
 UY2  Var_85    H16  C06  C07  N08    64.81  30.0  1
 UY2  Var_86    H17  C06  C07  N08  -179.15  30.0  1
 UY2  Var_87    H24  C18  C19  N16   -92.68  30.0  3
 UY2  Var_88    H25  C18  C19  N16   146.17  30.0  3
 UY2  Var_89    H1   C20  C19  N16    56.69  30.0  1
 UY2  Var_90    H2   C20  C19  N16   -60.52  30.0  1
 UY2  Var_91    H32  C32  C19  N16   -58.03  30.0  1
 UY2  Var_92    H33  C32  C19  N16    59.69  30.0  1
 UY2  Var_93    H1   C20  C21  N22    68.75  30.0  1
 UY2  Var_94    H2   C20  C21  N22  -174.80  30.0  1
 UY2  Var_95    H32  C32  C31  N22   -64.43  30.0  1
 UY2  Var_96    H33  C32  C31  N22   178.31  30.0  1
 UY2  Var_97    H9   C03  C02  C01   -52.02  30.0  1
 UY2  Var_98    H10  C03  C02  C01  -168.73  30.0  1
 UY2  Var_99    H16  C06  C02  C01   168.61  30.0  1
 UY2  Var_100   H17  C06  C02  C01    51.97  30.0  1
 UY2  Var_101   H6   C01  C02  C03  -179.49  30.0  3
 UY2  Var_102   H7   C01  C02  C03   -59.11  30.0  3
 UY2  Var_103   H8   C01  C02  C03    61.32  30.0  3
 UY2  Var_104   H13  C05  C02  C03   178.92  30.0  3
 UY2  Var_105   H14  C05  C02  C03   -61.24  30.0  3
 UY2  Var_106   H15  C05  C02  C03    58.91  30.0  3
 UY2  Var_107   H20  C09  N08  C04    70.74  30.0  2
 UY2  Var_108   H21  C09  N08  C04   -45.21  30.0  2
 UY2  Var_109   H9   C03  C02  C05    67.70  30.0  1
 UY2  Var_110   H10  C03  C02  C05   -49.01  30.0  1
 UY2  Var_111   H16  C06  C02  C05    48.99  30.0  1
 UY2  Var_112   H17  C06  C02  C05   -67.65  30.0  1
 UY2  Var_113   H6   C01  C02  C06   -59.94  30.0  3
 UY2  Var_114   H7   C01  C02  C06    60.44  30.0  3
 UY2  Var_115   H8   C01  C02  C06  -179.13  30.0  3
 UY2  Var_116   H13  C05  C02  C06    60.85  30.0  3
 UY2  Var_117   H14  C05  C02  C06  -179.30  30.0  3
 UY2  Var_118   H15  C05  C02  C06   -59.16  30.0  3
 UY2  Var_119   H20  C09  N08  C07   -55.00  30.0  2
 UY2  Var_120   H21  C09  N08  C07  -170.96  30.0  2
 UY2  Var_121   H11  C04  N08  C09   -62.24  30.0  1
 UY2  Var_122   H12  C04  N08  C09    54.35  30.0  1
 UY2  Var_123   H18  C07  N08  C09   -54.22  30.0  1
 UY2  Var_124   H19  C07  N08  C09    62.41  30.0  1
 UY2  Var_125   H20  C09  C10  C11   162.03  30.0  3
 UY2  Var_126   H21  C09  C10  C11   -83.11  30.0  3
 UY2  Var_127   H20  C09  C10  C34   -20.25  30.0  3
 UY2  Var_128   H21  C09  C10  C34    94.61  30.0  3
 UY2  Var_129   H13  C05  C02  C01   -60.06  30.0  3
 UY2  Var_130   H14  C05  C02  C01    59.79  30.0  3
 UY2  Var_131   H15  C05  C02  C01   179.93  30.0  3
 UY2  Var_132   H6   C01  C02  C05    60.19  30.0  3
 UY2  Var_133   H7   C01  C02  C05  -179.43  30.0  3
 UY2  Var_134   H8   C01  C02  C05   -58.99  30.0  3
 UY2  Var_135   H26  C27  N26  C25  -179.55  30.0  3
 UY2  Var_136   H27  C27  N26  C25   -60.37  30.0  3
 UY2  Var_137   H28  C27  N26  C25    61.30  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
 UY2  plan-1  C10  0.020
 UY2  plan-1  C13  0.020
 UY2  plan-1  C09  0.020
 UY2  plan-1  C11  0.020
 UY2  plan-1  C12  0.020
 UY2  plan-1  C33  0.020
 UY2  plan-1  C34  0.020
 UY2  plan-1  N14  0.020
 UY2  plan-1  H22  0.020
 UY2  plan-1  H23  0.020
 UY2  plan-1  H34  0.020
 UY2  plan-1  H35  0.020
 UY2  plan-2  C25  0.020
 UY2  plan-2  C27  0.020
 UY2  plan-2  N26  0.020
 UY2  plan-2  H38  0.020
 UY2  plan-3  C24  0.020
 UY2  plan-3  C23  0.020
 UY2  plan-3  C25  0.020
 UY2  plan-3  C29  0.020
 UY2  plan-3  N22  0.020
 UY2  plan-3  N26  0.020
 UY2  plan-3  N28  0.020
 UY2  plan-3  N30  0.020
 UY2  plan-3  H5   0.020
 UY2  plan-3  H29  0.020
 UY2  plan-4  C13  0.020
 UY2  plan-4  C15  0.020
 UY2  plan-4  C18  0.020
 UY2  plan-4  C19  0.020
 UY2  plan-4  N14  0.020
 UY2  plan-4  N16  0.020
 UY2  plan-4  H37  0.020
 UY2  plan-4  O17  0.020

