# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Sat Jul 24 13:52:46 2021
#   Inital geometry file: a 186 line input string
#   Ligand name: 5-azanyl-~{N}-[[4-[[(2~{S})-4-cyclohexyl-1-(ethylamino)-1-oxidanylidene-butan-2-yl]carbamoyl]phenyl]methyl]-1-phenyl-pyrazole-4-carboxamide
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CCNC(=O)[C@H](CCC1CCCCC1)NC(=O)c2ccc(CNC(=O)c3cnn(c3N)c4ccccc4)cc2
#
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
 OU2  OU2  5-azanyl-~{N}-[[4-[[(2~{S})-4-cyclohexyl-1-(ethylamino)-1-oxidanylidene-butan-2-yl]carbamoyl]phenyl]methyl]-1-phenyl-pyrazole-4-carboxamide  ligand  77  39  .  2022-03-23  2022-03-23
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_OU2
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
 OU2  C4   C  CR16  0  -0.267  -3.5639  36.1219  26.2077
 OU2  C5   C  CR16  0  -0.255  -3.8617  36.5761  27.4832
 OU2  C6   C  CR15  0  -0.067  -1.8389  35.2727  22.5325
 OU2  N1   N  N     0  -0.291  -1.9090  35.4579  23.8217
 OU2  C7   C  CR5   0   0.608  -3.1708  37.0222  22.8022
 OU2  C8   C  CR5   0  -0.334  -2.6029  36.2185  21.8104
 OU2  N2   N  NH1   0  -0.667  -2.1762  35.5375  19.5596
 OU2  C9   C  C     0   0.552  -2.8135  36.3970  20.3816
 OU2  C10  C  CH2   0  -0.344  -2.3102  35.6182  18.1286
 OU2  C11  C  CR6   0   0.111  -1.6431  36.8233  17.5119
 OU2  C12  C  CR16  0  -0.275  -0.4729  37.3583  18.0420
 OU2  N3   N  NH1   0  -0.642  -0.4534  41.0250  14.9616
 OU2  C13  C  CR16  0  -0.256   0.1475  38.4388  17.4383
 OU2  C14  C  CR6   0  -0.048  -0.3963  39.0220  16.2961
 OU2  C15  C  CR16  0  -0.278  -1.5597  38.4792  15.7555
 OU2  N4   N  NH1   0  -0.624   0.9674  43.5893  16.0587
 OU2  O2   O  O     0  -0.507  -3.5362  37.2897  19.9383
 OU2  N5   N  NH2   0  -0.845  -4.0687  38.0242  22.6955
 OU2  N    N  NR5   0  -0.460  -2.7188  36.5382  23.9799
 OU2  C3   C  CR6   0   0.322  -3.0283  37.0033  25.2765
 OU2  C2   C  CR16  0  -0.311  -2.7862  38.3291  25.6152
 OU2  C1   C  CR16  0  -0.253  -3.1071  38.7798  26.8885
 OU2  C    C  CR16  0  -0.248  -3.6425  37.9055  27.8238
 OU2  C16  C  CR16  0  -0.293  -2.1724  37.3924  16.3590
 OU2  C17  C  C     0   0.542   0.3096  40.1892  15.6915
 OU2  O1   O  O     0  -0.487   1.5102  40.3619  15.8586
 OU2  C18  C  CH1   0  -0.239   0.0661  42.2020  14.2949
 OU2  C19  C  C     0   0.590  -0.0749  43.4011  15.2406
 OU2  O    O  O     0  -0.497  -1.0851  44.0900  15.2622
 OU2  C20  C  CH2   0  -0.296   1.0117  44.6244  17.0717
 OU2  C21  C  CH3   0  -0.661   1.5216  45.9555  16.5409
 OU2  C22  C  CH2   0  -0.461  -0.6507  42.4356  12.9729
 OU2  C23  C  CH2   0  -0.408  -0.5510  41.2628  12.0009
 OU2  C24  C  CH1   0  -0.242   0.8629  40.7916  11.6628
 OU2  C27  C  CH2   0  -0.408   0.8106  39.6249  10.6753
 OU2  C28  C  CH2   0  -0.431   2.2010  39.1303  10.2896
 OU2  C29  C  CH2   0  -0.429   3.0542  40.2628   9.7287
 OU2  C26  C  CH2   0  -0.427   3.1265  41.4253  10.7124
 OU2  C25  C  CH2   0  -0.422   1.7354  41.9158  11.1033
 OU2  H1   H  HCR6  0   0.273  -3.7457  35.0912  25.9336
 OU2  H2   H  HCR6  0   0.267  -4.2752  35.8906  28.2112
 OU2  H3   H  HCR5  0   0.265  -1.2355  34.4641  22.1449
 OU2  H4   H  HNH1  0   0.406  -1.5961  34.8102  19.9403
 OU2  H5   H  HCH2  0   0.258  -3.3640  35.6000  17.8419
 OU2  H6   H  HCH2  0   0.281  -1.8626  34.7128  17.7162
 OU2  H7   H  HCR6  0   0.251  -0.0423  36.9336  18.9404
 OU2  H8   H  HNH1  0   0.408  -1.4560  40.9248  14.9925
 OU2  H9   H  HCR6  0   0.258   1.0577  38.8383  17.8659
 OU2  H10  H  HCR6  0   0.255  -1.9969  38.8815  14.8497
 OU2  H11  H  HNH1  0   0.399   1.7558  42.9672  15.9815
 OU2  H12  H  HNH2  0   0.403  -4.1722  38.6787  23.4528
 OU2  H13  H  HNH2  0   0.405  -4.1660  38.4145  21.7720
 OU2  H14  H  HCR6  0   0.288  -2.3307  39.0027  24.8995
 OU2  H15  H  HCR6  0   0.268  -2.9212  39.8128  27.1502
 OU2  H16  H  HCR6  0   0.266  -3.8847  38.2563  28.8181
 OU2  H17  H  HCR6  0   0.257  -3.0780  36.9864  15.9238
 OU2  H18  H  HCH1  0   0.273   1.1262  42.0249  14.1044
 OU2  H19  H  HCH2  0   0.240   0.0154  44.7440  17.4976
 OU2  H20  H  HCH2  0   0.249   1.6571  44.2668  17.8736
 OU2  H21  H  HCH3  0   0.231   1.5375  46.6986  17.3385
 OU2  H22  H  HCH3  0   0.226   2.5347  45.8613  16.1491
 OU2  H23  H  HCH3  0   0.230   0.8811  46.3319  15.7436
 OU2  H24  H  HCH2  0   0.245  -0.2351  43.3387  12.5192
 OU2  H25  H  HCH2  0   0.245  -1.7043  42.6567  13.1601
 OU2  H26  H  HCH2  0   0.221  -1.1201  40.4132  12.3913
 OU2  H27  H  HCH2  0   0.223  -1.0553  41.5558  11.0737
 OU2  H28  H  HCH1  0   0.210   1.3400  40.4188  12.5800
 OU2  H29  H  HCH2  0   0.222   0.2234  38.8061  11.1018
 OU2  H30  H  HCH2  0   0.203   0.2787  39.9497   9.7722
 OU2  H31  H  HCH2  0   0.224   2.1216  38.3174   9.5636
 OU2  H32  H  HCH2  0   0.207   2.6950  38.7107  11.1730
 OU2  H33  H  HCH2  0   0.206   2.6196  40.6103   8.7848
 OU2  H34  H  HCH2  0   0.224   4.0582  39.9012   9.4921
 OU2  H35  H  HCH2  0   0.224   3.7076  42.2482  10.2886
 OU2  H36  H  HCH2  0   0.207   3.6606  41.1015  11.6131
 OU2  H37  H  HCH2  0   0.226   1.8274  42.7270  11.8311
 OU2  H38  H  HCH2  0   0.206   1.2388  42.3451  10.2243

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
 OU2  C25  C26  single    1.526  0.020  1.526
 OU2  C25  C24  single    1.529  0.020  1.529
 OU2  C26  C29  single    1.525  0.020  1.525
 OU2  C29  C28  single    1.525  0.020  1.525
 OU2  C23  C22  single    1.526  0.020  1.526
 OU2  C23  C24  single    1.528  0.020  1.528
 OU2  C22  C18  single    1.522  0.020  1.522
 OU2  C24  C27  single    1.529  0.020  1.529
 OU2  O    C19  double    1.223  0.020  1.223
 OU2  C27  C28  single    1.525  0.020  1.525
 OU2  C19  C18  single    1.534  0.020  1.534
 OU2  C19  N4   single    1.338  0.020  1.338
 OU2  C18  N3   single    1.449  0.020  1.449
 OU2  N3   C17  single    1.347  0.020  1.347
 OU2  N4   C20  single    1.449  0.020  1.449
 OU2  C20  C21  single    1.521  0.020  1.521
 OU2  C17  O1   double    1.224  0.020  1.224
 OU2  C17  C14  single    1.492  0.020  1.492
 OU2  C15  C14  aromatic  1.393  0.020  1.393
 OU2  C15  C16  aromatic  1.386  0.020  1.386
 OU2  C14  C13  aromatic  1.393  0.020  1.393
 OU2  C16  C11  aromatic  1.390  0.020  1.390
 OU2  C13  C12  aromatic  1.385  0.020  1.385
 OU2  C11  C12  aromatic  1.392  0.020  1.392
 OU2  C11  C10  single    1.509  0.020  1.509
 OU2  C10  N2   single    1.439  0.020  1.439
 OU2  N2   C9   single    1.349  0.020  1.349
 OU2  C9   O2   double    1.231  0.020  1.231
 OU2  C9   C8   single    1.455  0.020  1.455
 OU2  C6   C8   aromatic  1.414  0.020  1.414
 OU2  C6   N1   aromatic  1.304  0.020  1.304
 OU2  C8   C7   aromatic  1.397  0.020  1.397
 OU2  N1   N    aromatic  1.359  0.020  1.359
 OU2  C7   N    aromatic  1.351  0.020  1.351
 OU2  C7   N5   single    1.350  0.020  1.350
 OU2  N    C3   single    1.412  0.020  1.412
 OU2  C3   C2   aromatic  1.390  0.020  1.390
 OU2  C3   C4   aromatic  1.390  0.020  1.390
 OU2  C2   C1   aromatic  1.388  0.020  1.388
 OU2  C4   C5   aromatic  1.386  0.020  1.386
 OU2  C1   C    aromatic  1.388  0.020  1.388
 OU2  C5   C    aromatic  1.390  0.020  1.390
 OU2  C4   H1   single    0.930  0.020  1.080
 OU2  C5   H2   single    0.930  0.020  1.080
 OU2  C6   H3   single    0.930  0.020  1.080
 OU2  N2   H4   single    0.860  0.020  1.020
 OU2  C10  H5   single    0.970  0.020  1.090
 OU2  C10  H6   single    0.970  0.020  1.090
 OU2  C12  H7   single    0.930  0.020  1.080
 OU2  N3   H8   single    0.860  0.020  1.020
 OU2  C13  H9   single    0.930  0.020  1.080
 OU2  C15  H10  single    0.930  0.020  1.080
 OU2  N4   H11  single    0.860  0.020  1.020
 OU2  N5   H12  single    0.890  0.020  1.040
 OU2  N5   H13  single    0.890  0.020  1.040
 OU2  C2   H14  single    0.930  0.020  1.080
 OU2  C1   H15  single    0.930  0.020  1.080
 OU2  C    H16  single    0.930  0.020  1.080
 OU2  C16  H17  single    0.930  0.020  1.080
 OU2  C18  H18  single    0.970  0.020  1.090
 OU2  C20  H19  single    0.970  0.020  1.090
 OU2  C20  H20  single    0.970  0.020  1.090
 OU2  C21  H21  single    0.970  0.020  1.090
 OU2  C21  H22  single    0.970  0.020  1.090
 OU2  C21  H23  single    0.970  0.020  1.090
 OU2  C22  H24  single    0.970  0.020  1.090
 OU2  C22  H25  single    0.970  0.020  1.090
 OU2  C23  H26  single    0.970  0.020  1.090
 OU2  C23  H27  single    0.970  0.020  1.090
 OU2  C24  H28  single    0.970  0.020  1.090
 OU2  C27  H29  single    0.970  0.020  1.090
 OU2  C27  H30  single    0.970  0.020  1.090
 OU2  C28  H31  single    0.970  0.020  1.090
 OU2  C28  H32  single    0.970  0.020  1.090
 OU2  C29  H33  single    0.970  0.020  1.090
 OU2  C29  H34  single    0.970  0.020  1.090
 OU2  C26  H35  single    0.970  0.020  1.090
 OU2  C26  H36  single    0.970  0.020  1.090
 OU2  C25  H37  single    0.970  0.020  1.090
 OU2  C25  H38  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
 OU2  H1   C4   C3   119.96  3.000
 OU2  H1   C4   C5   120.60  3.000
 OU2  C3   C4   C5   119.44  3.000
 OU2  H2   C5   C    120.09  3.000
 OU2  H2   C5   C4   119.57  3.000
 OU2  C    C5   C4   120.33  3.000
 OU2  H3   C6   C8   128.24  3.000
 OU2  H3   C6   N1   119.38  3.000
 OU2  C8   C6   N1   112.38  3.000
 OU2  N    N1   C6   105.06  3.000
 OU2  N    C7   N5   123.87  3.000
 OU2  N5   C7   C8   129.89  3.000
 OU2  N    C7   C8   106.07  3.000
 OU2  C9   C8   C7   124.58  3.000
 OU2  C7   C8   C6   103.99  3.000
 OU2  C9   C8   C6   131.42  3.000
 OU2  H4   N2   C10  118.08  3.000
 OU2  H4   N2   C9   120.18  3.000
 OU2  C10  N2   C9   121.73  3.000
 OU2  O2   C9   N2   121.32  3.000
 OU2  O2   C9   C8   121.83  3.000
 OU2  N2   C9   C8   116.85  3.000
 OU2  H6   C10  H5   106.43  3.000
 OU2  H6   C10  C11  109.08  3.000
 OU2  H5   C10  C11  109.42  3.000
 OU2  H6   C10  N2   106.92  3.000
 OU2  H5   C10  N2   110.48  3.000
 OU2  C11  C10  N2   114.20  3.000
 OU2  C16  C11  C12  118.60  3.000
 OU2  C12  C11  C10  121.53  3.000
 OU2  C16  C11  C10  119.83  3.000
 OU2  H7   C12  C13  119.31  3.000
 OU2  H7   C12  C11  119.97  3.000
 OU2  C13  C12  C11  120.71  3.000
 OU2  H8   N3   C18  116.83  3.000
 OU2  H8   N3   C17  119.03  3.000
 OU2  C18  N3   C17  123.39  3.000
 OU2  H9   C13  C14  119.85  3.000
 OU2  H9   C13  C12  119.52  3.000
 OU2  C14  C13  C12  120.62  3.000
 OU2  C17  C14  C15  122.87  3.000
 OU2  C15  C14  C13  118.76  3.000
 OU2  C17  C14  C13  118.36  3.000
 OU2  H10  C15  C16  118.48  3.000
 OU2  H10  C15  C14  121.13  3.000
 OU2  C16  C15  C14  120.39  3.000
 OU2  H11  N4   C20  118.10  3.000
 OU2  H11  N4   C19  118.41  3.000
 OU2  C20  N4   C19  123.48  3.000
 OU2  H13  N5   H12  115.34  3.000
 OU2  H13  N5   C7   115.11  3.000
 OU2  H12  N5   C7   119.46  3.000
 OU2  C3   N    C7   127.53  3.000
 OU2  C3   N    N1   119.95  3.000
 OU2  C7   N    N1   112.49  3.000
 OU2  C2   C3   N    120.00  3.000
 OU2  C2   C3   C4   120.60  3.000
 OU2  N    C3   C4   119.40  3.000
 OU2  H14  C2   C1   120.09  3.000
 OU2  H14  C2   C3   120.36  3.000
 OU2  C1   C2   C3   119.54  3.000
 OU2  H15  C1   C    120.32  3.000
 OU2  H15  C1   C2   119.49  3.000
 OU2  C    C1   C2   120.19  3.000
 OU2  H16  C    C1   120.10  3.000
 OU2  H16  C    C5   120.01  3.000
 OU2  C1   C    C5   119.89  3.000
 OU2  H17  C16  C15  119.23  3.000
 OU2  H17  C16  C11  119.86  3.000
 OU2  C15  C16  C11  120.91  3.000
 OU2  O1   C17  C14  121.26  3.000
 OU2  C14  C17  N3   115.92  3.000
 OU2  O1   C17  N3   122.82  3.000
 OU2  H18  C18  C22  109.31  3.000
 OU2  H18  C18  C19  108.89  3.000
 OU2  C22  C18  C19  111.86  3.000
 OU2  H18  C18  N3   107.26  3.000
 OU2  C19  C18  N3   108.56  3.000
 OU2  C22  C18  N3   110.83  3.000
 OU2  O    C19  C18  121.82  3.000
 OU2  C18  C19  N4   114.54  3.000
 OU2  O    C19  N4   123.59  3.000
 OU2  H20  C20  H19  106.84  3.000
 OU2  H20  C20  C21  110.21  3.000
 OU2  H19  C20  C21  110.29  3.000
 OU2  H20  C20  N4   107.34  3.000
 OU2  H19  C20  N4   108.88  3.000
 OU2  C21  C20  N4   113.05  3.000
 OU2  H23  C21  H22  108.24  3.000
 OU2  H23  C21  H21  107.96  3.000
 OU2  H22  C21  H21  107.95  3.000
 OU2  H23  C21  C20  111.13  3.000
 OU2  H22  C21  C20  111.18  3.000
 OU2  H21  C21  C20  110.25  3.000
 OU2  H25  C22  H24  105.70  3.000
 OU2  H25  C22  C23  109.12  3.000
 OU2  H24  C22  C23  110.23  3.000
 OU2  H25  C22  C18  109.65  3.000
 OU2  H24  C22  C18  107.96  3.000
 OU2  C23  C22  C18  113.86  3.000
 OU2  H27  C23  H26  105.67  3.000
 OU2  H27  C23  C24  108.74  3.000
 OU2  H26  C23  C24  108.70  3.000
 OU2  H27  C23  C22  107.66  3.000
 OU2  H26  C23  C22  109.59  3.000
 OU2  C24  C23  C22  115.98  3.000
 OU2  H28  C24  C25  107.89  3.000
 OU2  H28  C24  C27  107.15  3.000
 OU2  C25  C24  C27  110.12  3.000
 OU2  H28  C24  C23  108.76  3.000
 OU2  C27  C24  C23  110.27  3.000
 OU2  C25  C24  C23  112.47  3.000
 OU2  H30  C27  H29  106.39  3.000
 OU2  H30  C27  C28  109.26  3.000
 OU2  H29  C27  C28  110.19  3.000
 OU2  H30  C27  C24  108.80  3.000
 OU2  H29  C27  C24  109.72  3.000
 OU2  C28  C27  C24  112.30  3.000
 OU2  H32  C28  H31  106.47  3.000
 OU2  H32  C28  C29  109.19  3.000
 OU2  H31  C28  C29  110.41  3.000
 OU2  H32  C28  C27  109.35  3.000
 OU2  H31  C28  C27  110.06  3.000
 OU2  C29  C28  C27  111.24  3.000
 OU2  H34  C29  H33  106.43  3.000
 OU2  H34  C29  C26  110.39  3.000
 OU2  H33  C29  C26  109.44  3.000
 OU2  H34  C29  C28  110.36  3.000
 OU2  H33  C29  C28  109.30  3.000
 OU2  C26  C29  C28  110.82  3.000
 OU2  H36  C26  H35  106.38  3.000
 OU2  H36  C26  C25  109.19  3.000
 OU2  H35  C26  C25  110.00  3.000
 OU2  H36  C26  C29  109.16  3.000
 OU2  H35  C26  C29  110.44  3.000
 OU2  C25  C26  C29  111.54  3.000
 OU2  H38  C25  H37  106.32  3.000
 OU2  H38  C25  C26  109.46  3.000
 OU2  H37  C25  C26  109.40  3.000
 OU2  H38  C25  C24  108.82  3.000
 OU2  H37  C25  C24  110.48  3.000
 OU2  C26  C25  C24  112.19  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
 OU2  CONST_03  C1   C2   C3   C4      0.00   0.0  0
 OU2  CONST_04  C1   C    C5   C4      0.00   0.0  0
 OU2  CONST_05  N    C3   C4   C5    180.00   0.0  0
 OU2  CONST_06  C2   C3   C4   C5      0.00   0.0  0
 OU2  CONST_07  C2   C1   C    C5      0.00   0.0  0
 OU2  CONST_08  N    C7   C8   C6      0.00   0.0  0
 OU2  CONST_09  C7   N    N1   C6      0.00   0.0  0
 OU2  CONST_10  C3   N    N1   C6    180.00   0.0  0
 OU2  CONST_11  C7   C8   C6   N1      0.00   0.0  0
 OU2  CONST_12  C8   C7   N    N1      0.00   0.0  0
 OU2  CONST_15  N    N1   C6   C8      0.00   0.0  0
 OU2  CONST_16  C3   N    C7   C8    180.00   0.0  0
 OU2  CONST_17  C14  C15  C16  C11     0.00   0.0  0
 OU2  CONST_18  C14  C13  C12  C11     0.00   0.0  0
 OU2  CONST_19  C15  C14  C13  C12     0.00   0.0  0
 OU2  CONST_20  C15  C16  C11  C12     0.00   0.0  0
 OU2  CONST_21  C16  C15  C14  C13     0.00   0.0  0
 OU2  CONST_22  C16  C11  C12  C13     0.00   0.0  0
 OU2  CONST_23  C1   C2   C3   N     180.00   0.0  0
 OU2  CONST_24  C    C1   C2   C3      0.00   0.0  0
 OU2  CONST_25  C    C5   C4   C3      0.00   0.0  0
 OU2  CONST_26  N5   C7   C8   C6    180.00   0.0  0
 OU2  CONST_27  C9   C8   C6   N1    180.00   0.0  0
 OU2  CONST_28  N5   C7   N    N1    180.00   0.0  0
 OU2  CONST_29  N    C7   C8   C9    180.00   0.0  0
 OU2  CONST_30  C15  C16  C11  C10   180.00   0.0  0
 OU2  CONST_31  C13  C12  C11  C10   180.00   0.0  0
 OU2  CONST_32  C17  C14  C13  C12   180.00   0.0  0
 OU2  CONST_33  C3   N    C7   N5      0.00   0.0  0
 OU2  CONST_34  C17  C14  C15  C16   180.00   0.0  0
 OU2  CONST_35  H14  C2   C3   C4    180.00   0.0  0
 OU2  CONST_36  H16  C    C5   C4    180.00   0.0  0
 OU2  CONST_37  H15  C1   C    C5    180.00   0.0  0
 OU2  CONST_38  H3   C6   C8   C7    180.00   0.0  0
 OU2  CONST_39  H10  C15  C16  C11   180.00   0.0  0
 OU2  CONST_40  H9   C13  C12  C11   180.00   0.0  0
 OU2  CONST_41  H17  C16  C11  C12   180.00   0.0  0
 OU2  CONST_42  H7   C12  C13  C14   180.00   0.0  0
 OU2  CONST_43  H1   C4   C3   N       0.00   0.0  0
 OU2  CONST_44  H2   C5   C4   C3    180.00   0.0  0
 OU2  CONST_47  C10  N2   C9   C8    180.00   0.0  0
 OU2  CONST_48  C18  N3   C17  C14   180.00   0.0  0
 OU2  CONST_49  H4   N2   C9   C8      0.00   0.0  0
 OU2  CONST_50  H8   N3   C17  C14     0.00   0.0  0
 OU2  CONST_51  O2   C9   N2   C10     0.00   0.0  0
 OU2  CONST_52  C18  N3   C17  O1      0.00   0.0  0
 OU2  CONST_53  C20  N4   C19  C18   180.00   0.0  0
 OU2  CONST_54  C20  N4   C19  O       0.00   0.0  0
 OU2  CONST_55  H11  N4   C19  C18     0.00   0.0  0
 OU2  Var_01    C29  C26  C25  C24    55.31  30.0  1
 OU2  Var_02    C29  C28  C27  C24   -55.73  30.0  1
 OU2  Var_03    C26  C29  C28  C27    55.30  30.0  1
 OU2  Var_04    C25  C26  C29  C28   -55.20  30.0  1
 OU2  Var_05    N2   C9   C8   C6     -0.72  30.0  2
 OU2  Var_06    C16  C11  C10  N2   -149.07  30.0  2
 OU2  Var_07    C15  C14  C17  N3     26.01  30.0  2
 OU2  Var_08    C11  C10  N2   C9     69.91  30.0  1
 OU2  Var_09    C24  C23  C22  C18   -55.29  30.0  1
 OU2  Var_10    C21  C20  N4   C19   -86.63  30.0  3
 OU2  Var_11    H21  C21  C20  N4   -179.92  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
 OU2  chir_01  C18  C22  C19  N3   negativ
 OU2  chir_02  C24  C25  C23  C27  negativ

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
 OU2  plan-1  C6   0.020
 OU2  plan-1  N1   0.020
 OU2  plan-1  C7   0.020
 OU2  plan-1  C8   0.020
 OU2  plan-1  C9   0.020
 OU2  plan-1  N5   0.020
 OU2  plan-1  N    0.020
 OU2  plan-1  C3   0.020
 OU2  plan-1  H3   0.020
 OU2  plan-2  C10  0.020
 OU2  plan-2  C11  0.020
 OU2  plan-2  C12  0.020
 OU2  plan-2  C13  0.020
 OU2  plan-2  C14  0.020
 OU2  plan-2  C15  0.020
 OU2  plan-2  C16  0.020
 OU2  plan-2  C17  0.020
 OU2  plan-2  H7   0.020
 OU2  plan-2  H9   0.020
 OU2  plan-2  H10  0.020
 OU2  plan-2  H17  0.020
 OU2  plan-3  C4   0.020
 OU2  plan-3  C5   0.020
 OU2  plan-3  N    0.020
 OU2  plan-3  C3   0.020
 OU2  plan-3  C2   0.020
 OU2  plan-3  C1   0.020
 OU2  plan-3  C    0.020
 OU2  plan-3  H1   0.020
 OU2  plan-3  H2   0.020
 OU2  plan-3  H14  0.020
 OU2  plan-3  H15  0.020
 OU2  plan-3  H16  0.020
 OU2  plan-4  C8   0.020
 OU2  plan-4  N2   0.020
 OU2  plan-4  C9   0.020
 OU2  plan-4  C10  0.020
 OU2  plan-4  O2   0.020
 OU2  plan-4  H4   0.020
 OU2  plan-5  N3   0.020
 OU2  plan-5  C14  0.020
 OU2  plan-5  C17  0.020
 OU2  plan-5  O1   0.020
 OU2  plan-5  C18  0.020
 OU2  plan-5  H8   0.020
 OU2  plan-6  N4   0.020
 OU2  plan-6  C18  0.020
 OU2  plan-6  C19  0.020
 OU2  plan-6  O    0.020
 OU2  plan-6  C20  0.020
 OU2  plan-6  H11  0.020
 OU2  plan-7  C7   0.020
 OU2  plan-7  N5   0.020
 OU2  plan-7  H12  0.020
 OU2  plan-7  H13  0.020

