# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Sat Jul 30 19:36:31 2022
#   Inital geometry file: a 158 line input string
#   Ligand name: 5-fluoranyl-4-[[2-[(1~{R})-1-(1-methylpiperidin-4-yl)-1-oxidanyl-ethyl]-1,6-naphthyridin-7-yl]amino]-2-morpholin-4-yl-benzenecarbonitrile
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CN1CCC(CC1)[C@@](C)(O)c2ccc3cnc(Nc4cc(N5CCOCC5)c(cc4F)C#N)cc3n2
#
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
 61U  61U  "5-fluoranyl-4-[[2-[(1R)-1-(1-methylpiperidin-4-yl)-1-oxidanyl-ethyl]-1,6-naphthyridin-7-yl]amino]-2-morpholin-4-yl-benzenecarbonitrile"
  ligand  67  36  .  2022-09-15  2022-09-16
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as OK (reasonable std)
;

data_comp_61U
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
 61U  N1   N  NT    0  -0.404  52.0116  -34.3334  57.3428
 61U  N3   N  NH1   0  -0.748  55.2987  -36.3535  48.9283
 61U  C4   C  CH1   0  -0.236  51.6570  -36.4085  55.3175
 61U  C5   C  CH2   0  -0.450  51.6102  -36.7005  56.8171
 61U  C6   C  CH2   0  -0.271  52.4480  -35.6929  57.5909
 61U  C7   C  CT    0   0.187  50.8192  -37.3967  54.4678
 61U  C8   C  CH3   0  -0.681  51.2760  -38.8448  54.6723
 61U  C10  C  CR16  0  -0.338  49.9004  -36.6955  52.1742
 61U  C13  C  CR16  0  -0.101  51.8207  -36.0891  49.0549
 61U  C15  C  CR6   0   0.220  56.5016  -36.4972  49.5982
 61U  C17  C  CR6   0   0.405  58.7339  -37.4887  49.6931
 61U  C20  C  CH2   0  -0.174  61.1324  -37.5318  47.3962
 61U  C21  C  CH2   0  -0.356  61.0311  -37.8395  48.8826
 61U  C22  C  CR6   0  -0.058  58.9636  -36.7558  50.8774
 61U  C24  C  CR6   0   0.502  56.8114  -35.7244  50.7211
 61U  C26  C  CR16  0  -0.434  53.8055  -36.7835  50.7959
 61U  C1   C  CH3   0  -0.515  52.7499  -33.3881  58.1472
 61U  C2   C  CH2   0  -0.273  52.1036  -34.0132  55.9323
 61U  C3   C  CH2   0  -0.424  51.2534  -34.9523  55.0913
 61U  O1   O  OH1   0  -0.669  49.4415  -37.2773  54.7489
 61U  C9   C  CR6   0   0.234  51.0002  -37.0441  52.9981
 61U  C11  C  CR16  0  -0.174  50.1347  -36.3769  50.8661
 61U  C12  C  CR66  0  -0.032  51.4539  -36.3979  50.3802
 61U  N2   N  N     0  -0.440  53.0517  -36.0854  48.6268
 61U  C14  C  CR6   0   0.466  54.0411  -36.4098  49.4910
 61U  C16  C  CR16  0  -0.419  57.4784  -37.3522  49.0975
 61U  N4   N  NT    0  -0.525  59.7027  -38.3510  49.2152
 61U  C18  C  CH2   0  -0.371  59.3395  -39.4562  48.3423
 61U  C19  C  CH2   0  -0.184  59.5044  -39.1097  46.8703
 61U  O2   O  O2    0  -0.476  60.8140  -38.6556  46.6073
 61U  C23  C  CR16  0  -0.408  58.0089  -35.8633  51.3701
 61U  F    F  F     0  -0.302  55.9219  -34.8263  51.1663
 61U  C25  C  CSP   0   0.055  60.1356  -36.9787  51.6486
 61U  N5   N  NS    0  -0.254  61.0703  -37.1675  52.2979
 61U  C27  C  CR66  0   0.303  52.4856  -36.7602  51.2739
 61U  N6   N  N     0  -0.456  52.2333  -37.0838  52.5598
 61U  H2   H  HNH1  0   0.406  55.3200  -36.4823  47.9270
 61U  H3   H  HCH1  0   0.224  52.6968  -36.5236  54.9908
 61U  H4   H  HCH2  0   0.213  50.5800  -36.6534  57.1844
 61U  H5   H  HCH2  0   0.240  51.9883  -37.7004  57.0382
 61U  H6   H  HCH2  0   0.232  52.3681  -35.8970  58.6617
 61U  H7   H  HCH2  0   0.181  53.5122  -35.8277  57.3215
 61U  H8   H  HCH3  0   0.239  51.0623  -39.1839  55.6876
 61U  H9   H  HCH3  0   0.243  50.7558  -39.5133  53.9847
 61U  H10  H  HCH3  0   0.235  52.3464  -38.9493  54.5038
 61U  H11  H  HCR6  0   0.269  48.8978  -36.6787  52.5716
 61U  H12  H  HCR6  0   0.274  51.0487  -35.8324  48.3348
 61U  H14  H  HCH2  0   0.205  60.4709  -36.6874  47.1521
 61U  H15  H  HCH2  0   0.250  61.7762  -38.5897  49.1620
 61U  H16  H  HCH2  0   0.265  61.2578  -36.9334  49.4414
 61U  H17  H  HCR6  0   0.273  54.5942  -37.1098  51.4595
 61U  H18  H  HCH3  0   0.229  52.6300  -33.6208  59.2066
 61U  H19  H  HCH3  0   0.187  53.8295  -33.3791  57.9270
 61U  H20  H  HCH3  0   0.229  52.3703  -32.3781  57.9832
 61U  H21  H  HCH2  0   0.180  53.1509  -34.0583  55.5799
 61U  H22  H  HCH2  0   0.230  51.7688  -32.9831  55.7842
 61U  H23  H  HCH2  0   0.234  51.3641  -34.6693  54.0415
 61U  H24  H  HCH2  0   0.217  50.2008  -34.8140  55.3514
 61U  H25  H  HOH1  0   0.454  49.2736  -37.6282  55.6293
 61U  H26  H  HCR6  0   0.270  49.3202  -36.1058  50.2048
 61U  H27  H  HCR6  0   0.293  57.2369  -37.9087  48.2020
 61U  H28  H  HCH2  0   0.266  58.3239  -39.7917  48.5525
 61U  H29  H  HCH2  0   0.265  60.0014  -40.2938  48.5857
 61U  H30  H  HCH2  0   0.208  58.7700  -38.3490  46.5706
 61U  H31  H  HCH2  0   0.242  59.3352  -39.9962  46.2569
 61U  H32  H  HCR6  0   0.300  58.2118  -35.2814  52.2599
 61U  H13  H  HCH2  0   0.243  62.1541  -37.2372  47.1493

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
 61U  C20  O2   single    1.409  0.020  1.409
 61U  C20  C21  single    1.521  0.020  1.521
 61U  O2   C19  single    1.411  0.020  1.411
 61U  C19  C18  single    1.521  0.020  1.521
 61U  C21  N4   single    1.462  0.020  1.462
 61U  N4   C18  single    1.454  0.020  1.454
 61U  N4   C17  single    1.382  0.020  1.382
 61U  N2   C13  aromatic  1.303  0.020  1.303
 61U  N2   C14  aromatic  1.353  0.020  1.353
 61U  C16  C17  aromatic  1.396  0.020  1.396
 61U  C16  C15  aromatic  1.391  0.020  1.391
 61U  N3   C15  single    1.384  0.020  1.384
 61U  N3   C14  single    1.379  0.020  1.379
 61U  C13  C12  aromatic  1.409  0.020  1.409
 61U  C17  C22  aromatic  1.412  0.020  1.412
 61U  C15  C24  aromatic  1.398  0.020  1.398
 61U  C14  C26  aromatic  1.378  0.020  1.378
 61U  C12  C11  aromatic  1.406  0.020  1.406
 61U  C12  C27  aromatic  1.412  0.020  1.412
 61U  C22  C25  single    1.421  0.020  1.421
 61U  C22  C23  aromatic  1.397  0.020  1.397
 61U  C24  C23  aromatic  1.369  0.020  1.369
 61U  C24  F    single    1.340  0.020  1.340
 61U  C11  C10  aromatic  1.367  0.020  1.367
 61U  C26  C27  aromatic  1.404  0.020  1.404
 61U  C25  N5   triple    1.154  0.020  1.154
 61U  C27  N6   aromatic  1.350  0.020  1.350
 61U  C10  C9   aromatic  1.418  0.020  1.418
 61U  N6   C9   aromatic  1.309  0.020  1.309
 61U  C9   C7   single    1.522  0.020  1.522
 61U  C7   C8   single    1.532  0.020  1.532
 61U  C7   O1   single    1.411  0.020  1.411
 61U  C7   C4   single    1.549  0.020  1.549
 61U  C3   C4   single    1.528  0.020  1.528
 61U  C3   C2   single    1.521  0.020  1.521
 61U  C4   C5   single    1.528  0.020  1.528
 61U  C2   N1   single    1.449  0.020  1.449
 61U  C5   C6   single    1.522  0.020  1.522
 61U  N1   C6   single    1.449  0.020  1.449
 61U  N1   C1   single    1.444  0.020  1.444
 61U  N3   H2   single    0.860  0.020  1.020
 61U  C4   H3   single    0.970  0.020  1.090
 61U  C5   H4   single    0.970  0.020  1.090
 61U  C5   H5   single    0.970  0.020  1.090
 61U  C6   H6   single    0.970  0.020  1.090
 61U  C6   H7   single    0.970  0.020  1.090
 61U  C8   H8   single    0.970  0.020  1.090
 61U  C8   H9   single    0.970  0.020  1.090
 61U  C8   H10  single    0.970  0.020  1.090
 61U  C10  H11  single    0.930  0.020  1.080
 61U  C13  H12  single    0.930  0.020  1.080
 61U  C20  H13  single    0.970  0.020  1.090
 61U  C20  H14  single    0.970  0.020  1.090
 61U  C21  H15  single    0.970  0.020  1.090
 61U  C21  H16  single    0.970  0.020  1.090
 61U  C26  H17  single    0.930  0.020  1.080
 61U  C1   H18  single    0.970  0.020  1.090
 61U  C1   H19  single    0.970  0.020  1.090
 61U  C1   H20  single    0.970  0.020  1.090
 61U  C2   H21  single    0.970  0.020  1.090
 61U  C2   H22  single    0.970  0.020  1.090
 61U  C3   H23  single    0.970  0.020  1.090
 61U  C3   H24  single    0.970  0.020  1.090
 61U  O1   H25  single    0.850  0.020  0.980
 61U  C11  H26  single    0.930  0.020  1.080
 61U  C16  H27  single    0.930  0.020  1.080
 61U  C18  H28  single    0.970  0.020  1.090
 61U  C18  H29  single    0.970  0.020  1.090
 61U  C19  H30  single    0.970  0.020  1.090
 61U  C19  H31  single    0.970  0.020  1.090
 61U  C23  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
 61U  C2   N1   C1   111.41  3.000
 61U  C1   N1   C6   111.39  3.000
 61U  C2   N1   C6   110.78  3.000
 61U  H2   N3   C14  114.75  3.000
 61U  H2   N3   C15  116.63  3.000
 61U  C14  N3   C15  126.22  3.000
 61U  H3   C4   C3   107.86  3.000
 61U  H3   C4   C7   106.41  3.000
 61U  C3   C4   C7   112.57  3.000
 61U  H3   C4   C5   107.55  3.000
 61U  C3   C4   C5   108.62  3.000
 61U  C7   C4   C5   113.55  3.000
 61U  H5   C5   H4   107.30  3.000
 61U  H5   C5   C6   108.23  3.000
 61U  H4   C5   C6   108.61  3.000
 61U  H5   C5   C4   111.29  3.000
 61U  H4   C5   C4   110.48  3.000
 61U  C6   C5   C4   110.82  3.000
 61U  H7   C6   H6   106.63  3.000
 61U  H7   C6   C5   108.98  3.000
 61U  H6   C6   C5   109.53  3.000
 61U  H7   C6   N1   111.25  3.000
 61U  H6   C6   N1   108.72  3.000
 61U  C5   C6   N1   111.61  3.000
 61U  C9   C7   O1   106.79  3.000
 61U  O1   C7   C8   110.15  3.000
 61U  C9   C7   C8   108.20  3.000
 61U  O1   C7   C4   111.39  3.000
 61U  C8   C7   C4   111.62  3.000
 61U  C9   C7   C4   108.51  3.000
 61U  H10  C8   H9   108.21  3.000
 61U  H10  C8   H8   107.86  3.000
 61U  H9   C8   H8   107.61  3.000
 61U  H10  C8   C7   111.29  3.000
 61U  H9   C8   C7   110.66  3.000
 61U  H8   C8   C7   111.06  3.000
 61U  H11  C10  C11  120.56  3.000
 61U  H11  C10  C9   120.72  3.000
 61U  C11  C10  C9   118.72  3.000
 61U  H12  C13  N2   116.92  3.000
 61U  H12  C13  C12  119.35  3.000
 61U  N2   C13  C12  123.73  3.000
 61U  C16  C15  C24  118.24  3.000
 61U  C24  C15  N3   121.59  3.000
 61U  C16  C15  N3   119.98  3.000
 61U  N4   C17  C16  122.94  3.000
 61U  C16  C17  C22  116.97  3.000
 61U  N4   C17  C22  120.00  3.000
 61U  H14  C20  H13  107.79  3.000
 61U  H14  C20  O2   110.61  3.000
 61U  H13  C20  O2   107.46  3.000
 61U  H14  C20  C21  109.39  3.000
 61U  H13  C20  C21  109.75  3.000
 61U  O2   C20  C21  111.75  3.000
 61U  H16  C21  H15  107.34  3.000
 61U  H16  C21  N4   111.33  3.000
 61U  H15  C21  N4   108.72  3.000
 61U  H16  C21  C20  108.63  3.000
 61U  H15  C21  C20  110.06  3.000
 61U  N4   C21  C20  110.71  3.000
 61U  C25  C22  C23  118.21  3.000
 61U  C23  C22  C17  121.10  3.000
 61U  C25  C22  C17  120.55  3.000
 61U  F    C24  C23  119.41  3.000
 61U  F    C24  C15  119.36  3.000
 61U  C23  C24  C15  121.24  3.000
 61U  H17  C26  C27  118.81  3.000
 61U  H17  C26  C14  122.57  3.000
 61U  C27  C26  C14  118.61  3.000
 61U  H20  C1   H19  107.65  3.000
 61U  H20  C1   H18  107.76  3.000
 61U  H19  C1   H18  107.66  3.000
 61U  H20  C1   N1   110.14  3.000
 61U  H19  C1   N1   113.26  3.000
 61U  H18  C1   N1   110.17  3.000
 61U  H22  C2   H21  106.58  3.000
 61U  H22  C2   C3   109.62  3.000
 61U  H21  C2   C3   109.15  3.000
 61U  H22  C2   N1   108.70  3.000
 61U  H21  C2   N1   111.17  3.000
 61U  C3   C2   N1   111.49  3.000
 61U  H24  C3   H23  107.06  3.000
 61U  H24  C3   C2   109.19  3.000
 61U  H23  C3   C2   108.34  3.000
 61U  H24  C3   C4   109.87  3.000
 61U  H23  C3   C4   111.24  3.000
 61U  C2   C3   C4   111.04  3.000
 61U  H25  O1   C7   108.76  3.000
 61U  N6   C9   C10  122.93  3.000
 61U  N6   C9   C7   115.35  3.000
 61U  C10  C9   C7   121.72  3.000
 61U  H26  C11  C12  119.88  3.000
 61U  H26  C11  C10  120.90  3.000
 61U  C12  C11  C10  119.22  3.000
 61U  C27  C12  C11  118.08  3.000
 61U  C27  C12  C13  117.46  3.000
 61U  C11  C12  C13  124.46  3.000
 61U  C14  N2   C13  118.70  3.000
 61U  N2   C14  C26  123.01  3.000
 61U  C26  C14  N3   123.62  3.000
 61U  N2   C14  N3   113.36  3.000
 61U  H27  C16  C17  120.24  3.000
 61U  H27  C16  C15  117.21  3.000
 61U  C17  C16  C15  122.53  3.000
 61U  C18  N4   C21  110.87  3.000
 61U  C18  N4   C17  120.43  3.000
 61U  C21  N4   C17  119.82  3.000
 61U  H29  C18  H28  106.55  3.000
 61U  H29  C18  C19  108.89  3.000
 61U  H28  C18  C19  110.96  3.000
 61U  H29  C18  N4   107.27  3.000
 61U  H28  C18  N4   110.54  3.000
 61U  C19  C18  N4   112.37  3.000
 61U  H31  C19  H30  107.78  3.000
 61U  H31  C19  O2   107.50  3.000
 61U  H30  C19  O2   110.28  3.000
 61U  H31  C19  C18  110.01  3.000
 61U  H30  C19  C18  110.43  3.000
 61U  O2   C19  C18  110.75  3.000
 61U  C19  O2   C20  111.22  3.000
 61U  H32  C23  C24  119.94  3.000
 61U  H32  C23  C22  120.36  3.000
 61U  C24  C23  C22  119.70  3.000
 61U  N5   C25  C22  180.00  3.000
 61U  N6   C27  C12  121.86  3.000
 61U  N6   C27  C26  119.74  3.000
 61U  C12  C27  C26  118.40  3.000
 61U  C27  N6   C9   119.18  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
 61U  CONST_01  C13  C12  C11  C10   180.00   0.0  0
 61U  CONST_02  C27  C12  C11  C10     0.00   0.0  0
 61U  CONST_03  C27  N6   C9   C10     0.00   0.0  0
 61U  CONST_04  C26  C14  N2   C13     0.00   0.0  0
 61U  CONST_05  C26  C27  C12  C13     0.00   0.0  0
 61U  CONST_06  N6   C27  C12  C13   180.00   0.0  0
 61U  CONST_07  C22  C17  C16  C15     0.00   0.0  0
 61U  CONST_08  C22  C23  C24  C15     0.00   0.0  0
 61U  CONST_09  C24  C15  C16  C17     0.00   0.0  0
 61U  CONST_10  C24  C23  C22  C17     0.00   0.0  0
 61U  CONST_11  C11  C12  C27  C26   180.00   0.0  0
 61U  CONST_12  C9   N6   C27  C26   180.00   0.0  0
 61U  CONST_13  C12  C11  C10  C9      0.00   0.0  0
 61U  CONST_14  C12  C27  N6   C9      0.00   0.0  0
 61U  CONST_15  N2   C13  C12  C11   180.00   0.0  0
 61U  CONST_16  N6   C27  C12  C11     0.00   0.0  0
 61U  CONST_17  N6   C9   C10  C11     0.00   0.0  0
 61U  CONST_18  C14  N2   C13  C12     0.00   0.0  0
 61U  CONST_19  C14  C26  C27  C12     0.00   0.0  0
 61U  CONST_20  C27  C12  C13  N2      0.00   0.0  0
 61U  CONST_21  C27  C26  C14  N2      0.00   0.0  0
 61U  CONST_22  N6   C27  C26  C14   180.00   0.0  0
 61U  CONST_23  C23  C22  C17  C16     0.00   0.0  0
 61U  CONST_24  C23  C24  C15  C16     0.00   0.0  0
 61U  CONST_25  N4   C17  C16  C15   180.00   0.0  0
 61U  CONST_26  C23  C22  C17  N4    180.00   0.0  0
 61U  CONST_27  C17  C16  C15  N3    180.00   0.0  0
 61U  CONST_28  C23  C24  C15  N3    180.00   0.0  0
 61U  CONST_29  C13  N2   C14  N3    180.00   0.0  0
 61U  CONST_30  C27  C26  C14  N3    180.00   0.0  0
 61U  CONST_31  C11  C10  C9   C7    180.00   0.0  0
 61U  CONST_32  C27  N6   C9   C7    180.00   0.0  0
 61U  CONST_33  F    C24  C23  C22   180.00   0.0  0
 61U  CONST_34  C25  C22  C23  C24   180.00   0.0  0
 61U  CONST_35  C25  C22  C17  C16   180.00   0.0  0
 61U  CONST_36  F    C24  C15  C16   180.00   0.0  0
 61U  CONST_37  C25  C22  C17  N4      0.00   0.0  0
 61U  CONST_38  H26  C11  C12  C13     0.00   0.0  0
 61U  CONST_39  H32  C23  C24  C15   180.00   0.0  0
 61U  CONST_40  H32  C23  C22  C17   180.00   0.0  0
 61U  CONST_41  H27  C16  C17  C22   180.00   0.0  0
 61U  CONST_42  H27  C16  C15  C24   180.00   0.0  0
 61U  CONST_43  H26  C11  C10  C9    180.00   0.0  0
 61U  CONST_44  H12  C13  C12  C11     0.00   0.0  0
 61U  CONST_45  H11  C10  C11  C12   180.00   0.0  0
 61U  CONST_46  H17  C26  C27  C12   180.00   0.0  0
 61U  CONST_47  H17  C26  C14  N2    180.00   0.0  0
 61U  CONST_48  H12  C13  N2   C14   180.00   0.0  0
 61U  CONST_49  H27  C16  C17  N4      0.00   0.0  0
 61U  CONST_50  H12  C13  C12  C27   180.00   0.0  0
 61U  CONST_51  H26  C11  C12  C27   180.00   0.0  0
 61U  CONST_52  H17  C26  C27  N6      0.00   0.0  0
 61U  CONST_53  H11  C10  C9   N6    180.00   0.0  0
 61U  Var_01    C4   C3   C2   N1    -57.28  30.0  1
 61U  Var_02    C4   C5   C6   N1     57.35  30.0  1
 61U  Var_03    C2   N1   C6   C5    -59.26  30.0  1
 61U  Var_04    C3   C2   N1   C6     59.14  30.0  1
 61U  Var_05    C20  C21  N4   C17   -95.83  30.0  1
 61U  Var_06    C19  C18  N4   C17    95.45  30.0  1
 61U  Var_07    C18  C19  O2   C20   -57.85  30.0  1
 61U  Var_08    C18  N4   C21  C20    51.67  30.0  1
 61U  Var_09    C19  O2   C20  C21    59.21  30.0  1
 61U  Var_10    C19  C18  N4   C21   -51.83  30.0  1
 61U  Var_11    C16  C17  N4   C21   124.79  30.0  2
 61U  Var_12    C22  C17  N4   C21   -58.98  30.0  2
 61U  Var_13    C18  N4   C17  C22   156.63  30.0  3
 61U  Var_14    C18  N4   C17  C16   -19.60  30.0  3
 61U  Var_15    O2   C20  C21  N4    -55.83  30.0  1
 61U  Var_16    O2   C19  C18  N4     54.72  30.0  1
 61U  Var_17    C1   N1   C6   C5    176.13  30.0  1
 61U  Var_18    N2   C14  N3   C15   172.93  30.0  2
 61U  Var_19    C26  C14  N3   C15    -8.26  30.0  2
 61U  Var_20    C14  N3   C15  C24   -53.10  30.0  2
 61U  Var_21    C3   C2   N1   C1   -176.26  30.0  1
 61U  Var_22    C16  C15  N3   C14   131.91  30.0  2
 61U  Var_23    H23  C3   C2   N1   -179.72  30.0  1
 61U  Var_24    H24  C3   C2   N1     64.01  30.0  1
 61U  Var_25    H4   C5   C6   N1    -64.18  30.0  1
 61U  Var_26    H5   C5   C6   N1    179.64  30.0  1
 61U  Var_27    H21  C2   C3   C4     65.92  30.0  1
 61U  Var_28    H22  C2   C3   C4   -177.69  30.0  1
 61U  Var_29    H6   C6   C5   C4    177.79  30.0  1
 61U  Var_30    H7   C6   C5   C4    -65.91  30.0  1
 61U  Var_31    H21  C2   N1   C6    -62.91  30.0  1
 61U  Var_32    H22  C2   N1   C6   -179.92  30.0  1
 61U  Var_33    H15  C21  N4   C17   143.15  30.0  1
 61U  Var_34    H16  C21  N4   C17    25.11  30.0  1
 61U  Var_35    H28  C18  N4   C17   -29.11  30.0  1
 61U  Var_36    H29  C18  N4   C17  -144.91  30.0  1
 61U  Var_37    H30  C19  O2   C20    64.69  30.0  1
 61U  Var_38    H31  C19  O2   C20  -178.06  30.0  1
 61U  Var_39    H28  C18  N4   C21  -176.39  30.0  1
 61U  Var_40    H29  C18  N4   C21    67.82  30.0  1
 61U  Var_41    H6   C6   N1   C2    179.82  30.0  1
 61U  Var_42    H7   C6   N1   C2     62.69  30.0  1
 61U  Var_43    H13  C20  C21  N4   -174.94  30.0  1
 61U  Var_44    H14  C20  C21  N4     67.00  30.0  1
 61U  Var_45    H30  C19  C18  N4    -67.73  30.0  1
 61U  Var_46    H31  C19  C18  N4    173.42  30.0  1
 61U  Var_47    H15  C21  N4   C18   -69.35  30.0  1
 61U  Var_48    H16  C21  N4   C18   172.61  30.0  1
 61U  Var_49    H13  C20  O2   C19   179.66  30.0  1
 61U  Var_50    H14  C20  O2   C19   -62.93  30.0  1
 61U  Var_51    H15  C21  C20  O2     64.39  30.0  1
 61U  Var_52    H16  C21  C20  O2   -178.36  30.0  1
 61U  Var_53    H28  C18  C19  O2    179.05  30.0  1
 61U  Var_54    H29  C18  C19  O2    -63.98  30.0  1
 61U  Var_55    H18  C1   N1   C6    -58.32  30.0  3
 61U  Var_56    H19  C1   N1   C6     62.33  30.0  3
 61U  Var_57    H20  C1   N1   C6   -177.06  30.0  3
 61U  Var_58    H2   N3   C15  C24   145.50  30.0  2
 61U  Var_59    H2   N3   C14  C26   153.45  30.0  1
 61U  Var_60    H21  C2   N1   C1     61.69  30.0  1
 61U  Var_61    H22  C2   N1   C1    -55.32  30.0  1
 61U  Var_62    H6   C6   N1   C1     55.22  30.0  1
 61U  Var_63    H7   C6   N1   C1    -61.91  30.0  1
 61U  Var_64    H18  C1   N1   C2    177.43  30.0  3
 61U  Var_65    H19  C1   N1   C2    -61.92  30.0  3
 61U  Var_66    H20  C1   N1   C2     58.69  30.0  3
 61U  Var_67    H2   N3   C14  N2    -25.37  30.0  1
 61U  Var_68    H2   N3   C15  C16   -29.49  30.0  2

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
 61U  chir_01  C4  C7  C3  C5  negativ
 61U  chir_02  C7  C9  C8  C4  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
 61U  plan-1  N3   0.020
 61U  plan-1  C15  0.020
 61U  plan-1  C17  0.020
 61U  plan-1  C22  0.020
 61U  plan-1  C24  0.020
 61U  plan-1  C16  0.020
 61U  plan-1  N4   0.020
 61U  plan-1  C23  0.020
 61U  plan-1  F    0.020
 61U  plan-1  C25  0.020
 61U  plan-1  N5   0.020
 61U  plan-1  H27  0.020
 61U  plan-1  H32  0.020
 61U  plan-2  N3   0.020
 61U  plan-2  C7   0.020
 61U  plan-2  C10  0.020
 61U  plan-2  C13  0.020
 61U  plan-2  C26  0.020
 61U  plan-2  C9   0.020
 61U  plan-2  C11  0.020
 61U  plan-2  C12  0.020
 61U  plan-2  N2   0.020
 61U  plan-2  C14  0.020
 61U  plan-2  C27  0.020
 61U  plan-2  N6   0.020
 61U  plan-2  H11  0.020
 61U  plan-2  H12  0.020
 61U  plan-2  H17  0.020
 61U  plan-2  H26  0.020

