# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Mon Apr 13 12:01:30 2020
#   Inital geometry file: a 162 line input string
#   Ligand name: 1-{3-[7-(difluoromethyl)-6-(1-methyl-1H-pyrazol-4-yl)-3,4-dihydroquinolin-1(2H)-yl]-1-(oxan-4-yl)-1,4,6,7-tetrahydro-5H-pyrazolo[4,3-c]pyridin-5-yl}ethan-1-one
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: Cn1cc(cn1)c2cc3CCCN(c3cc2C(F)F)c4nn(C5CCOCC5)c6CCN(Cc46)C(C)=O
#
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
 9UD  9UD  1-{3-[7-(difluoromethyl)-6-(1-methyl-1H-pyrazol-4-yl)-3,4-dihydroquinolin-1(2H)-yl]-1-(oxan-4-yl)-1,4,6,7-tetrahydro-5H-pyrazolo[4,3-c]pyridin-5-yl}ethan-1-one  ligand  69  37  .  2021-08-06  2021-08-06  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_9UD
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
 9UD  C4   C  CR6   0   0.085   3.4739   0.1272   0.4027
 9UD  C5   C  CR16  0  -0.377   3.2048   0.2335   1.7652
 9UD  C6   C  CR6   0   0.050   1.9298   0.1448   2.2997
 9UD  N1   N  N     0  -0.282   6.7172   1.0044  -1.1091
 9UD  C7   C  CR6   0   0.366   0.8422  -0.0420   1.4277
 9UD  C8   C  CR16  0  -0.384   1.1009  -0.1842   0.0599
 9UD  N2   N  NT    0  -0.622  -0.4460  -0.1024   1.9213
 9UD  C9   C  CR6   0  -0.123   2.3877  -0.0973  -0.4481
 9UD  C10  C  CH1   0   0.506   2.6237  -0.3738  -1.9015
 9UD  C11  C  CH2   0  -0.296  -0.6679  -0.2603   3.3510
 9UD  C12  C  CH2   0  -0.464   0.2897   0.6225   4.1302
 9UD  N3   N  N     0  -0.298  -2.4626  -0.9797   1.0624
 9UD  C13  C  CH2   0  -0.488   1.7232   0.2513   3.7865
 9UD  C14  C  CR5   0   0.417  -1.5522  -0.0237   1.0792
 9UD  C15  C  CH1   0  -0.102  -4.5875  -1.3734  -0.0072
 9UD  N4   N  NR5   0  -0.369  -3.4097  -0.5597   0.2236
 9UD  N    N  NR5   0  -0.263   7.0190  -0.0264  -0.3286
 9UD  C    C  CH3   0  -0.506   8.3804  -0.4979  -0.2432
 9UD  O    O  O2    0  -0.482  -6.2111  -3.6978   0.4425
 9UD  C1   C  CR15  0   0.026   5.9443  -0.5132   0.3135
 9UD  C16  C  CH2   0  -0.451  -5.4104  -1.5538   1.2634
 9UD  C17  C  CH2   0  -0.188  -6.6049  -2.4510   0.9724
 9UD  C18  C  CH2   0  -0.188  -5.5023  -3.5556  -0.7690
 9UD  C19  C  CH2   0  -0.451  -4.2325  -2.7355  -0.5928
 9UD  C2   C  CR5   0  -0.201   4.8592   0.2470  -0.0738
 9UD  C20  C  CR5   0   0.453  -3.1169   0.6417  -0.3111
 9UD  C21  C  CR5   0  -0.219  -1.9097   1.0307   0.2184
 9UD  C22  C  CH2   0  -0.350  -1.2608   2.3365  -0.1059
 9UD  C23  C  CH2   0  -0.327  -3.3988   2.8989  -1.1520
 9UD  C24  C  CH2   0  -0.512  -3.9322   1.4667  -1.2428
 9UD  C26  C  CH3   0  -0.817   0.1717   3.2898  -2.4142
 9UD  C3   C  CR15  0  -0.094   5.4176   1.1834  -0.9661
 9UD  F    F  F     0  -0.345   2.8952  -1.7032  -2.0744
 9UD  F1   F  F     0  -0.338   1.5062  -0.1225  -2.6411
 9UD  N5   N  NT    0  -0.451  -1.9486   2.9256  -1.2438
 9UD  O1   O  O     0  -0.502  -1.9745   3.7323  -3.3481
 9UD  H1   H  HCR6  0   0.242   4.0334   0.4071   2.4432
 9UD  H2   H  HCR6  0   0.278   0.2740  -0.3775  -0.6112
 9UD  H3   H  HCH1  0   0.196   3.4450   0.1923  -2.3369
 9UD  H4   H  HCH2  0   0.256  -1.7002   0.0132   3.5619
 9UD  H5   H  HCH2  0   0.232  -0.5430  -1.3067   3.6520
 9UD  H6   H  HCH2  0   0.236   0.0968   1.6698   3.8845
 9UD  H7   H  HCH2  0   0.248   0.1122   0.5020   5.1996
 9UD  H8   H  HCH2  0   0.252   1.9707  -0.7082   4.2517
 9UD  H9   H  HCH2  0   0.256   2.4212   0.9793   4.2047
 9UD  H10  H  HCH1  0   0.265  -5.1919  -0.8299  -0.7391
 9UD  H11  H  HCH3  0   0.261   9.0296   0.2869   0.1406
 9UD  H12  H  HCH3  0   0.258   8.4178  -1.3482   0.4315
 9UD  H13  H  HCH3  0   0.261   8.7366  -0.8088  -1.2231
 9UD  H14  H  HCR5  0   0.290   6.0117  -1.3547   0.9844
 9UD  H15  H  HCH2  0   0.242  -4.7902  -2.0012   2.0437
 9UD  H16  H  HCH2  0   0.248  -5.7623  -0.5879   1.6328
 9UD  H17  H  HCH2  0   0.202  -7.2868  -1.9396   0.2768
 9UD  H18  H  HCH2  0   0.243  -7.1614  -2.6517   1.8890
 9UD  H19  H  HCH2  0   0.243  -5.2613  -4.5596  -1.1206
 9UD  H20  H  HCH2  0   0.202  -6.1402  -3.0829  -1.5310
 9UD  H21  H  HCH2  0   0.249  -3.7383  -2.6208  -1.5604
 9UD  H22  H  HCH2  0   0.241  -3.5417  -3.2560   0.0748
 9UD  H23  H  HCH2  0   0.262  -1.3069   3.0183   0.7509
 9UD  H24  H  HCH2  0   0.274  -0.2051   2.1990  -0.3317
 9UD  H25  H  HCH2  0   0.275  -3.8238   3.5190  -1.9352
 9UD  H26  H  HCH2  0   0.259  -3.6883   3.3313  -0.1906
 9UD  H27  H  HCH2  0   0.268  -3.8573   1.0976  -2.2692
 9UD  H28  H  HCH2  0   0.268  -4.9909   1.4574  -0.9743
 9UD  H29  H  HCH3  0   0.269   0.6215   3.8171  -1.5729
 9UD  H30  H  HCH3  0   0.256   0.5362   2.2622  -2.3928
 9UD  H31  H  HCH3  0   0.273   0.5185   3.7501  -3.3356
 9UD  H32  H  HCR5  0   0.258   4.9150   1.9847  -1.4887
 9UD  C25  C  C     0   0.525  -1.3380   3.3340  -2.3815

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
 9UD  C    N    single    1.443  0.020  1.443
 9UD  N1   N    aromatic  1.328  0.020  1.328
 9UD  N1   C3   aromatic  1.320  0.020  1.320
 9UD  N    C1   aromatic  1.343  0.020  1.343
 9UD  C3   C2   aromatic  1.409  0.020  1.409
 9UD  C1   C2   aromatic  1.380  0.020  1.380
 9UD  C13  C6   single    1.505  0.020  1.505
 9UD  C13  C12  single    1.520  0.020  1.520
 9UD  C5   C6   aromatic  1.385  0.020  1.385
 9UD  C5   C4   aromatic  1.393  0.020  1.393
 9UD  C2   C4   single    1.470  0.020  1.470
 9UD  C6   C7   aromatic  1.406  0.020  1.406
 9UD  C4   C9   aromatic  1.398  0.020  1.398
 9UD  C12  C11  single    1.518  0.020  1.518
 9UD  C11  N2   single    1.455  0.020  1.455
 9UD  C7   N2   single    1.381  0.020  1.381
 9UD  C7   C8   aromatic  1.399  0.020  1.399
 9UD  C9   C8   aromatic  1.386  0.020  1.386
 9UD  C9   C10  single    1.498  0.020  1.498
 9UD  C26  C25  single    1.511  0.020  1.511
 9UD  N2   C14  single    1.392  0.020  1.392
 9UD  C10  F1   single    1.363  0.020  1.363
 9UD  C10  F    single    1.368  0.020  1.368
 9UD  C22  C21  single    1.494  0.020  1.494
 9UD  C22  N5   single    1.454  0.020  1.454
 9UD  C25  N5   single    1.354  0.020  1.354
 9UD  C25  O1   double    1.224  0.020  1.224
 9UD  C14  C21  aromatic  1.407  0.020  1.407
 9UD  C14  N3   aromatic  1.320  0.020  1.320
 9UD  C21  C20  aromatic  1.374  0.020  1.374
 9UD  N5   C23  single    1.453  0.020  1.453
 9UD  N3   N4   aromatic  1.333  0.020  1.333
 9UD  C20  N4   aromatic  1.347  0.020  1.347
 9UD  C20  C24  single    1.488  0.020  1.488
 9UD  C23  C24  single    1.531  0.020  1.531
 9UD  N4   C15  single    1.450  0.020  1.450
 9UD  C16  C15  single    1.525  0.020  1.525
 9UD  C16  C17  single    1.522  0.020  1.522
 9UD  C15  C19  single    1.525  0.020  1.525
 9UD  C19  C18  single    1.522  0.020  1.522
 9UD  C17  O    single    1.411  0.020  1.411
 9UD  O    C18  single    1.411  0.020  1.411
 9UD  C5   H1   single    0.930  0.020  1.080
 9UD  C8   H2   single    0.930  0.020  1.080
 9UD  C10  H3   single    0.970  0.020  1.090
 9UD  C11  H4   single    0.970  0.020  1.090
 9UD  C11  H5   single    0.970  0.020  1.090
 9UD  C12  H6   single    0.970  0.020  1.090
 9UD  C12  H7   single    0.970  0.020  1.090
 9UD  C13  H8   single    0.970  0.020  1.090
 9UD  C13  H9   single    0.970  0.020  1.090
 9UD  C15  H10  single    0.970  0.020  1.090
 9UD  C    H11  single    0.970  0.020  1.090
 9UD  C    H12  single    0.970  0.020  1.090
 9UD  C    H13  single    0.970  0.020  1.090
 9UD  C1   H14  single    0.930  0.020  1.080
 9UD  C16  H15  single    0.970  0.020  1.090
 9UD  C16  H16  single    0.970  0.020  1.090
 9UD  C17  H17  single    0.970  0.020  1.090
 9UD  C17  H18  single    0.970  0.020  1.090
 9UD  C18  H19  single    0.970  0.020  1.090
 9UD  C18  H20  single    0.970  0.020  1.090
 9UD  C19  H21  single    0.970  0.020  1.090
 9UD  C19  H22  single    0.970  0.020  1.090
 9UD  C22  H23  single    0.970  0.020  1.090
 9UD  C22  H24  single    0.970  0.020  1.090
 9UD  C23  H25  single    0.970  0.020  1.090
 9UD  C23  H26  single    0.970  0.020  1.090
 9UD  C24  H27  single    0.970  0.020  1.090
 9UD  C24  H28  single    0.970  0.020  1.090
 9UD  C26  H29  single    0.970  0.020  1.090
 9UD  C26  H30  single    0.970  0.020  1.090
 9UD  C26  H31  single    0.970  0.020  1.090
 9UD  C3   H32  single    0.930  0.020  1.080

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
 9UD  C2   C4   C9   123.24  3.000
 9UD  C9   C4   C5   117.22  3.000
 9UD  C2   C4   C5   119.54  3.000
 9UD  H1   C5   C6   118.18  3.000
 9UD  H1   C5   C4   118.43  3.000
 9UD  C6   C5   C4   123.39  3.000
 9UD  C13  C6   C7   121.05  3.000
 9UD  C7   C6   C5   118.75  3.000
 9UD  C13  C6   C5   120.20  3.000
 9UD  C3   N1   N    105.39  3.000
 9UD  N2   C7   C8   121.16  3.000
 9UD  C8   C7   C6   118.46  3.000
 9UD  N2   C7   C6   120.37  3.000
 9UD  H2   C8   C9   119.55  3.000
 9UD  H2   C8   C7   118.88  3.000
 9UD  C9   C8   C7   121.57  3.000
 9UD  C14  N2   C11  118.62  3.000
 9UD  C14  N2   C7   121.50  3.000
 9UD  C11  N2   C7   119.88  3.000
 9UD  C10  C9   C8   119.35  3.000
 9UD  C10  C9   C4   119.85  3.000
 9UD  C8   C9   C4   120.55  3.000
 9UD  H3   C10  F1   107.80  3.000
 9UD  H3   C10  F    107.76  3.000
 9UD  F1   C10  F    105.85  3.000
 9UD  H3   C10  C9   114.27  3.000
 9UD  F    C10  C9   109.47  3.000
 9UD  F1   C10  C9   111.30  3.000
 9UD  H5   C11  H4   107.15  3.000
 9UD  H5   C11  C12  110.02  3.000
 9UD  H4   C11  C12  110.65  3.000
 9UD  H5   C11  N2   110.85  3.000
 9UD  H4   C11  N2   107.92  3.000
 9UD  C12  C11  N2   110.18  3.000
 9UD  H7   C12  H6   107.32  3.000
 9UD  H7   C12  C13  110.37  3.000
 9UD  H6   C12  C13  110.46  3.000
 9UD  H7   C12  C11  109.66  3.000
 9UD  H6   C12  C11  109.31  3.000
 9UD  C13  C12  C11  109.69  3.000
 9UD  N4   N3   C14  105.65  3.000
 9UD  H9   C13  H8   106.08  3.000
 9UD  H9   C13  C12  110.70  3.000
 9UD  H8   C13  C12  109.34  3.000
 9UD  H9   C13  C6   109.75  3.000
 9UD  H8   C13  C6   109.07  3.000
 9UD  C12  C13  C6   111.72  3.000
 9UD  C21  C14  N3   111.07  3.000
 9UD  N3   C14  N2   120.97  3.000
 9UD  C21  C14  N2   127.89  3.000
 9UD  H10  C15  C19  108.40  3.000
 9UD  H10  C15  C16  108.56  3.000
 9UD  C19  C15  C16  109.88  3.000
 9UD  H10  C15  N4   106.05  3.000
 9UD  C19  C15  N4   111.92  3.000
 9UD  C16  C15  N4   111.85  3.000
 9UD  C20  N4   C15  127.86  3.000
 9UD  C15  N4   N3   120.03  3.000
 9UD  C20  N4   N3   112.11  3.000
 9UD  C1   N    C    127.45  3.000
 9UD  C1   N    N1   112.37  3.000
 9UD  C    N    N1   120.19  3.000
 9UD  H13  C    H12  108.93  3.000
 9UD  H13  C    H11  109.17  3.000
 9UD  H12  C    H11  108.96  3.000
 9UD  H13  C    N    110.41  3.000
 9UD  H12  C    N    108.97  3.000
 9UD  H11  C    N    110.36  3.000
 9UD  C18  O    C17  111.95  3.000
 9UD  H14  C1   C2   130.80  3.000
 9UD  H14  C1   N    122.02  3.000
 9UD  C2   C1   N    107.18  3.000
 9UD  H16  C16  H15  107.67  3.000
 9UD  H16  C16  C17  109.45  3.000
 9UD  H15  C16  C17  109.92  3.000
 9UD  H16  C16  C15  110.56  3.000
 9UD  H15  C16  C15  109.71  3.000
 9UD  C17  C16  C15  109.51  3.000
 9UD  H18  C17  H17  107.50  3.000
 9UD  H18  C17  C16  110.38  3.000
 9UD  H17  C17  C16  109.47  3.000
 9UD  H18  C17  O    107.18  3.000
 9UD  H17  C17  O    110.26  3.000
 9UD  C16  C17  O    111.94  3.000
 9UD  H20  C18  H19  107.47  3.000
 9UD  H20  C18  C19  109.41  3.000
 9UD  H19  C18  C19  110.43  3.000
 9UD  H20  C18  O    110.28  3.000
 9UD  H19  C18  O    107.16  3.000
 9UD  C19  C18  O    111.97  3.000
 9UD  H22  C19  H21  107.77  3.000
 9UD  H22  C19  C18  109.97  3.000
 9UD  H21  C19  C18  109.36  3.000
 9UD  H22  C19  C15  109.76  3.000
 9UD  H21  C19  C15  110.59  3.000
 9UD  C18  C19  C15  109.37  3.000
 9UD  C3   C2   C1   103.42  3.000
 9UD  C1   C2   C4   127.24  3.000
 9UD  C3   C2   C4   129.28  3.000
 9UD  C24  C20  C21  124.44  3.000
 9UD  C24  C20  N4   128.61  3.000
 9UD  C21  C20  N4   106.88  3.000
 9UD  C22  C21  C20  123.05  3.000
 9UD  C20  C21  C14  104.29  3.000
 9UD  C22  C21  C14  132.64  3.000
 9UD  H24  C22  H23  106.35  3.000
 9UD  H24  C22  N5   110.34  3.000
 9UD  H23  C22  N5   109.87  3.000
 9UD  H24  C22  C21  110.86  3.000
 9UD  H23  C22  C21  110.84  3.000
 9UD  N5   C22  C21  108.57  3.000
 9UD  H26  C23  H25  107.75  3.000
 9UD  H26  C23  N5   108.21  3.000
 9UD  H25  C23  N5   109.55  3.000
 9UD  H26  C23  C24  109.26  3.000
 9UD  H25  C23  C24  110.80  3.000
 9UD  N5   C23  C24  111.17  3.000
 9UD  H28  C24  H27  107.11  3.000
 9UD  H28  C24  C23  109.33  3.000
 9UD  H27  C24  C23  110.34  3.000
 9UD  H28  C24  C20  111.87  3.000
 9UD  H27  C24  C20  111.30  3.000
 9UD  C23  C24  C20  106.90  3.000
 9UD  H31  C26  H30  108.00  3.000
 9UD  H31  C26  H29  108.53  3.000
 9UD  H30  C26  H29  107.62  3.000
 9UD  H31  C26  C25  108.96  3.000
 9UD  H30  C26  C25  111.17  3.000
 9UD  H29  C26  C25  112.43  3.000
 9UD  H32  C3   C2   127.94  3.000
 9UD  H32  C3   N1   120.41  3.000
 9UD  C2   C3   N1   111.64  3.000
 9UD  C25  N5   C23  120.56  3.000
 9UD  C23  N5   C22  114.52  3.000
 9UD  C25  N5   C22  124.49  3.000
 9UD  O1   C25  N5   121.81  3.000
 9UD  O1   C25  C26  120.80  3.000
 9UD  N5   C25  C26  117.39  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
 9UD  CONST_01  C7   C6   C5   C4      0.00   0.0  0
 9UD  CONST_02  N1   C3   C2   C4    180.00   0.0  0
 9UD  CONST_03  N    C1   C2   C4    180.00   0.0  0
 9UD  CONST_04  C7   C8   C9   C4      0.00   0.0  0
 9UD  CONST_05  C8   C7   C6   C5      0.00   0.0  0
 9UD  CONST_08  C8   C9   C4   C5      0.00   0.0  0
 9UD  CONST_09  C2   C4   C5   C6    180.00   0.0  0
 9UD  CONST_10  C9   C4   C5   C6      0.00   0.0  0
 9UD  CONST_11  C9   C8   C7   C6      0.00   0.0  0
 9UD  CONST_12  C2   C1   N    N1      0.00   0.0  0
 9UD  CONST_13  C1   C2   C3   N1      0.00   0.0  0
 9UD  CONST_14  C2   C4   C9   C8    180.00   0.0  0
 9UD  CONST_17  C20  C21  C14  N3      0.00   0.0  0
 9UD  CONST_18  C21  C20  N4   N3      0.00   0.0  0
 9UD  CONST_19  N4   C20  C21  C14     0.00   0.0  0
 9UD  CONST_20  C20  N4   N3   C14     0.00   0.0  0
 9UD  CONST_21  C21  C14  N3   N4      0.00   0.0  0
 9UD  CONST_22  C2   C3   N1   N       0.00   0.0  0
 9UD  CONST_23  C3   C2   C1   N       0.00   0.0  0
 9UD  CONST_24  C3   N1   N    C1      0.00   0.0  0
 9UD  CONST_25  C22  C21  C14  N2      0.00   0.0  0
 9UD  CONST_26  C20  C21  C14  N2    180.00   0.0  0
 9UD  CONST_27  N4   N3   C14  N2    180.00   0.0  0
 9UD  CONST_28  C15  N4   N3   C14   180.00   0.0  0
 9UD  CONST_29  C21  C20  N4   C15   180.00   0.0  0
 9UD  CONST_30  C24  C20  N4   C15     0.00   0.0  0
 9UD  CONST_31  C10  C9   C4   C5    180.00   0.0  0
 9UD  CONST_32  C10  C9   C8   C7    180.00   0.0  0
 9UD  CONST_33  C2   C4   C9   C10     0.00   0.0  0
 9UD  CONST_34  C3   N1   N    C     180.00   0.0  0
 9UD  CONST_35  C2   C1   N    C     180.00   0.0  0
 9UD  CONST_36  H32  C3   C2   C4      0.00   0.0  0
 9UD  CONST_37  H14  C1   C2   C4      0.00   0.0  0
 9UD  CONST_38  H2   C8   C9   C4    180.00   0.0  0
 9UD  CONST_39  H1   C5   C6   C7    180.00   0.0  0
 9UD  CONST_40  C26  C25  N5   C22     0.00   0.0  0
 9UD  CONST_41  O1   C25  N5   C22   180.00   0.0  0
 9UD  CONST_42  C26  C25  N5   C23   180.00   0.0  0
 9UD  CONST_43  O1   C25  N5   C23     0.00   0.0  0
 9UD  Var_01    C12  C13  C6   C5    159.76  30.0  1
 9UD  Var_02    C11  C12  C13  C6     47.89  30.0  1
 9UD  Var_03    C11  N2   C7   C6    -13.12  30.0  1
 9UD  Var_04    C12  C11  N2   C7     42.25  30.0  1
 9UD  Var_05    C21  C14  N2   C7    -60.12  30.0  2
 9UD  Var_06    C13  C12  C11  N2    -58.96  30.0  1
 9UD  Var_07    N5   C22  C21  C14   169.88  30.0  1
 9UD  Var_08    O    C17  C16  C15    56.39  30.0  1
 9UD  Var_09    O    C18  C19  C15   -56.66  30.0  1
 9UD  Var_10    C23  C24  C20  N4    160.55  30.0  1
 9UD  Var_11    C19  C18  O    C17    60.27  30.0  1
 9UD  Var_12    N5   C23  C24  C20    47.57  30.0  1
 9UD  Var_13    C23  N5   C22  C21    46.34  30.0  1
 9UD  Var_14    C24  C23  N5   C22   -68.01  30.0  1
 9UD  Var_15    F1   C10  C9   C4   -159.45  30.0  2
 9UD  Var_16    H11  C    N    N1     61.07  30.0  2
 9UD  Var_17    H29  C26  C25  N5    -53.18  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
 9UD  chir_01  C15  N4  C16  C19  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
 9UD  plan-1  C4   0.020
 9UD  plan-1  N1   0.020
 9UD  plan-1  N    0.020
 9UD  plan-1  C    0.020
 9UD  plan-1  C1   0.020
 9UD  plan-1  C2   0.020
 9UD  plan-1  C3   0.020
 9UD  plan-1  H14  0.020
 9UD  plan-1  H32  0.020
 9UD  plan-2  N2   0.020
 9UD  plan-2  N3   0.020
 9UD  plan-2  C14  0.020
 9UD  plan-2  C15  0.020
 9UD  plan-2  N4   0.020
 9UD  plan-2  C20  0.020
 9UD  plan-2  C21  0.020
 9UD  plan-2  C22  0.020
 9UD  plan-2  C24  0.020
 9UD  plan-3  C4   0.020
 9UD  plan-3  C5   0.020
 9UD  plan-3  C6   0.020
 9UD  plan-3  C7   0.020
 9UD  plan-3  C8   0.020
 9UD  plan-3  N2   0.020
 9UD  plan-3  C9   0.020
 9UD  plan-3  C10  0.020
 9UD  plan-3  C13  0.020
 9UD  plan-3  C2   0.020
 9UD  plan-3  H1   0.020
 9UD  plan-3  H2   0.020
 9UD  plan-4  C22  0.020
 9UD  plan-4  C23  0.020
 9UD  plan-4  C26  0.020
 9UD  plan-4  N5   0.020
 9UD  plan-4  O1   0.020
 9UD  plan-4  C25  0.020

