# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Thu Apr 30 15:26:23 2020
#   Inital geometry file: a 188 line input string
#   Ligand name: (3~{R})-1-[2-oxidanylidene-2-[4-(4-pyrimidin-2-ylphenyl)piperazin-1-yl]ethyl]-~{N}-(3-pyridin-4-yl-1~{H}-indazol-5-yl)pyrrolidine-3-carboxamide
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: O=C(CN1CC[C@H](C1)C(=O)Nc2ccc3[nH]nc(c4ccncc4)c3c2)N5CCN(CC5)c6ccc(cc6)c7ncccn7
#
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
 F3Z  F3Z  (3~{R})-1-[2-oxidanylidene-2-[4-(4-pyrimidin-2-ylphenyl)piperazin-1-yl]ethyl]-~{N}-(3-pyridin-4-yl-1~{H}-indazol-5-yl)pyrrolidine-3-carboxamide  ligand  77  44  .  2022-07-25  2022-07-26
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as OK (reasonable std)
;

data_comp_F3Z
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
 F3Z  O1   O  O     0  -0.460    4.0601  -0.1410  -0.5050
 F3Z  C20  C  C     0   0.550    3.9055   0.8901  -1.1332
 F3Z  N5   N  NH1   0  -0.745    4.9084   1.7716  -1.3875
 F3Z  C21  C  CR6   0   0.377    6.2290   1.7452  -0.9193
 F3Z  C26  C  CR16  0  -0.425    6.8684   0.5933  -0.5051
 F3Z  C25  C  CR56  0  -0.071    8.1948   0.6976  -0.0615
 F3Z  C27  C  CR5   0   0.211    9.1857  -0.2136   0.4185
 F3Z  C28  C  CR6   0   0.157    9.0939  -1.6530   0.6486
 F3Z  C32  C  CR16  0  -0.358   10.2288  -2.4635   0.6024
 F3Z  C31  C  CR16  0  -0.062   10.0974  -3.8207   0.8368
 F3Z  N6   N  N     0  -0.409    8.9392  -4.4167   1.1052
 F3Z  C30  C  CR16  0  -0.059    7.8607  -3.6451   1.1539
 F3Z  C29  C  CR16  0  -0.402    7.8819  -2.2758   0.9388
 F3Z  N7   N  N     0  -0.240   10.3134   0.4260   0.6521
 F3Z  N8   N  NR15  0  -0.535   10.1124   1.6998   0.3581
 F3Z  C24  C  CR56  0   0.408    8.8520   1.9360  -0.0789
 F3Z  C23  C  CR16  0  -0.282    8.2154   3.1044  -0.5067
 F3Z  C22  C  CR16  0  -0.348    6.9105   2.9885  -0.9107
 F3Z  C19  C  CR15  0  -0.430    2.5676   1.3473  -1.6785
 F3Z  C    C  CH2   0  -0.456    1.9753   2.4683  -0.7800
 F3Z  C18  C  CH2   0  -0.267    1.4924   0.2589  -1.6729
 F3Z  N    N  NR5   0  -0.413    0.6592   0.5661  -0.5216
 F3Z  C1   C  CH2   0  -0.282    0.5433   2.0132  -0.5357
 F3Z  C2   C  CH2   0  -0.424   -0.5899  -0.1419  -0.5526
 F3Z  C3   C  C     0   0.548   -1.3217  -0.0999   0.7827
 F3Z  O    O  O     0  -0.489   -0.8266   0.4306   1.7649
 F3Z  N1   N  NT    0  -0.463   -2.5395  -0.6854   0.8161
 F3Z  C7   C  CH2   0  -0.311   -3.3682  -0.6610   2.0013
 F3Z  C6   C  CH2   0  -0.304   -4.7126  -0.0143   1.7097
 F3Z  N2   N  NT    0  -0.526   -5.3697  -0.6365   0.5741
 F3Z  C5   C  CH2   0  -0.293   -4.5186  -0.7191  -0.6040
 F3Z  C4   C  CH2   0  -0.328   -3.1901  -1.3761  -0.2761
 F3Z  C8   C  CR6   0   0.396   -6.7298  -0.4557   0.4092
 F3Z  C13  C  CR16  0  -0.350   -7.5069   0.2536   1.3426
 F3Z  C12  C  CR16  0  -0.267   -8.8745   0.3833   1.1908
 F3Z  C11  C  CR6   0  -0.042   -9.5461  -0.1656   0.1001
 F3Z  C10  C  CR16  0  -0.266   -8.7779  -0.8592  -0.8377
 F3Z  C9   C  CR16  0  -0.332   -7.4142  -1.0025  -0.6935
 F3Z  C14  C  CR6   0   0.389  -10.9990  -0.0151  -0.0597
 F3Z  N4   N  N     0  -0.428  -11.5603  -0.5315  -1.1533
 F3Z  C17  C  CR16  0  -0.016  -12.8692  -0.3906  -1.2917
 F3Z  C16  C  CR16  0  -0.363  -13.6489   0.2640  -0.3531
 F3Z  C15  C  CR16  0  -0.015  -12.9732   0.7648   0.7472
 F3Z  N3   N  N     0  -0.428  -11.6653   0.6299   0.8983
 F3Z  H1   H  HNH1  0   0.415    4.6482   2.6074  -1.8892
 F3Z  H2   H  HCR6  0   0.268    6.3672  -0.3593  -0.5438
 F3Z  H3   H  HCR6  0   0.266   11.2007  -2.0476   0.3757
 F3Z  H4   H  HCR6  0   0.265   10.9729  -4.4595   0.8007
 F3Z  H5   H  HCR6  0   0.266    6.9213  -4.1364   1.3824
 F3Z  H6   H  HCR6  0   0.262    6.9625  -1.7143   1.0280
 F3Z  H57  H  HNR5  0   0.423   10.8543   2.3670   0.4965
 F3Z  H8   H  HCR6  0   0.279    8.7198   4.0610  -0.5167
 F3Z  H9   H  HCR6  0   0.278    6.3825   3.8765  -1.2367
 F3Z  H10  H  HCR5  0   0.290    2.7141   1.7187  -2.6952
 F3Z  H12  H  HCH2  0   0.250    2.5130   2.5375   0.1675
 F3Z  H11  H  HCH2  0   0.253    2.0245   3.4471  -1.2543
 F3Z  H14  H  HCH2  0   0.209    0.9230   0.3206  -2.6141
 F3Z  H13  H  HCH2  0   0.246    1.8963  -0.7521  -1.6049
 F3Z  H16  H  HCH2  0   0.246    0.1376   2.3969   0.3987
 F3Z  H17  H  HCH2  0   0.197   -0.1114   2.3572  -1.3552
 F3Z  H19  H  HCH2  0   0.233   -1.2515   0.2373  -1.3506
 F3Z  H18  H  HCH2  0   0.284   -0.3920  -1.1902  -0.7981
 F3Z  H21  H  HCH2  0   0.248   -3.5228  -1.6860   2.3533
 F3Z  H20  H  HCH2  0   0.273   -2.8706  -0.1075   2.7926
 F3Z  H23  H  HCH2  0   0.263   -5.3227  -0.1416   2.6024
 F3Z  H22  H  HCH2  0   0.231   -4.5770   1.0648   1.5506
 F3Z  H25  H  HCH2  0   0.269   -4.9926  -1.3140  -1.3794
 F3Z  H24  H  HCH2  0   0.233   -4.3377   0.2822  -1.0196
 F3Z  H27  H  HCH2  0   0.283   -2.5743  -1.3906  -1.1704
 F3Z  H26  H  HCH2  0   0.257   -3.3589  -2.4180   0.0141
 F3Z  H28  H  HCR6  0   0.269   -7.0536   0.7292   2.1992
 F3Z  H29  H  HCR6  0   0.251   -9.4280   0.9385   1.9361
 F3Z  H30  H  HCR6  0   0.251   -9.2579  -1.3026  -1.6995
 F3Z  H31  H  HCR6  0   0.265   -6.8874  -1.5661  -1.4496
 F3Z  H32  H  HCR6  0   0.274  -13.3130  -0.8151  -2.1853
 F3Z  H33  H  HCR6  0   0.282  -14.7161   0.3772  -0.4719
 F3Z  H34  H  HCR6  0   0.274  -13.5024   1.2918   1.5334

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
 F3Z  N6   C30  aromatic  1.327  0.020  1.327
 F3Z  N6   C31  aromatic  1.330  0.020  1.330
 F3Z  C30  C29  aromatic  1.386  0.020  1.386
 F3Z  C31  C32  aromatic  1.384  0.020  1.384
 F3Z  C29  C28  aromatic  1.393  0.020  1.393
 F3Z  C32  C28  aromatic  1.395  0.020  1.395
 F3Z  C28  C27  single    1.461  0.020  1.461
 F3Z  C27  N7   aromatic  1.317  0.020  1.317
 F3Z  C27  C25  aromatic  1.429  0.020  1.429
 F3Z  N7   N8   aromatic  1.323  0.020  1.323
 F3Z  C25  C26  aromatic  1.403  0.020  1.403
 F3Z  C25  C24  aromatic  1.402  0.020  1.402
 F3Z  C26  C21  aromatic  1.381  0.020  1.381
 F3Z  N8   C24  aromatic  1.355  0.020  1.355
 F3Z  C24  C23  aromatic  1.398  0.020  1.398
 F3Z  C21  N5   single    1.401  0.020  1.401
 F3Z  C21  C22  aromatic  1.418  0.020  1.418
 F3Z  N5   C20  single    1.359  0.020  1.359
 F3Z  C19  C18  single    1.530  0.020  1.530
 F3Z  C19  C20  single    1.515  0.020  1.515
 F3Z  C19  C    single    1.554  0.020  1.554
 F3Z  C18  N    single    1.454  0.020  1.454
 F3Z  C20  O1   double    1.217  0.020  1.217
 F3Z  C23  C22  aromatic  1.371  0.020  1.371
 F3Z  C    C1   single    1.522  0.020  1.522
 F3Z  N    C2   single    1.436  0.020  1.436
 F3Z  N    C1   single    1.452  0.020  1.452
 F3Z  C2   C3   single    1.523  0.020  1.523
 F3Z  C4   C5   single    1.518  0.020  1.518
 F3Z  C4   N1   single    1.447  0.020  1.447
 F3Z  C5   N2   single    1.456  0.020  1.456
 F3Z  C3   N1   single    1.352  0.020  1.352
 F3Z  C3   O    double    1.221  0.020  1.221
 F3Z  N1   C7   single    1.446  0.020  1.446
 F3Z  C13  C12  aromatic  1.382  0.020  1.382
 F3Z  C13  C8   aromatic  1.406  0.020  1.406
 F3Z  C12  C11  aromatic  1.394  0.020  1.394
 F3Z  N2   C8   single    1.382  0.020  1.382
 F3Z  N2   C6   single    1.452  0.020  1.452
 F3Z  C8   C9   aromatic  1.408  0.020  1.408
 F3Z  C7   C6   single    1.520  0.020  1.520
 F3Z  N3   C15  aromatic  1.324  0.020  1.324
 F3Z  N3   C14  aromatic  1.333  0.020  1.333
 F3Z  C15  C16  aromatic  1.385  0.020  1.385
 F3Z  C11  C14  single    1.469  0.020  1.469
 F3Z  C11  C10  aromatic  1.397  0.020  1.397
 F3Z  C14  N4   aromatic  1.333  0.020  1.333
 F3Z  C9   C10  aromatic  1.379  0.020  1.379
 F3Z  C16  C17  aromatic  1.385  0.020  1.385
 F3Z  N4   C17  aromatic  1.324  0.020  1.324
 F3Z  N5   H1   single    0.860  0.020  1.020
 F3Z  C26  H2   single    0.930  0.020  1.080
 F3Z  C32  H3   single    0.930  0.020  1.080
 F3Z  C31  H4   single    0.930  0.020  1.080
 F3Z  C30  H5   single    0.930  0.020  1.080
 F3Z  C29  H6   single    0.930  0.020  1.080
 F3Z  N8   H57  single    0.860  0.020  1.020
 F3Z  C23  H8   single    0.930  0.020  1.080
 F3Z  C22  H9   single    0.930  0.020  1.080
 F3Z  C19  H10  single    0.970  0.020  1.090
 F3Z  C    H12  single    0.970  0.020  1.090
 F3Z  C    H11  single    0.970  0.020  1.090
 F3Z  C18  H14  single    0.970  0.020  1.090
 F3Z  C18  H13  single    0.970  0.020  1.090
 F3Z  C1   H16  single    0.970  0.020  1.090
 F3Z  C1   H17  single    0.970  0.020  1.090
 F3Z  C2   H19  single    0.970  0.020  1.090
 F3Z  C2   H18  single    0.970  0.020  1.090
 F3Z  C7   H21  single    0.970  0.020  1.090
 F3Z  C7   H20  single    0.970  0.020  1.090
 F3Z  C6   H23  single    0.970  0.020  1.090
 F3Z  C6   H22  single    0.970  0.020  1.090
 F3Z  C5   H25  single    0.970  0.020  1.090
 F3Z  C5   H24  single    0.970  0.020  1.090
 F3Z  C4   H27  single    0.970  0.020  1.090
 F3Z  C4   H26  single    0.970  0.020  1.090
 F3Z  C13  H28  single    0.930  0.020  1.080
 F3Z  C12  H29  single    0.930  0.020  1.080
 F3Z  C10  H30  single    0.930  0.020  1.080
 F3Z  C9   H31  single    0.930  0.020  1.080
 F3Z  C17  H32  single    0.930  0.020  1.080
 F3Z  C16  H33  single    0.930  0.020  1.080
 F3Z  C15  H34  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
 F3Z  C19  C20  N5   112.85  3.000
 F3Z  C19  C20  O1   123.60  3.000
 F3Z  N5   C20  O1   123.52  3.000
 F3Z  H1   N5   C21  115.14  3.000
 F3Z  H1   N5   C20  116.10  3.000
 F3Z  C21  N5   C20  128.36  3.000
 F3Z  C22  C21  C26  120.47  3.000
 F3Z  C22  C21  N5   116.00  3.000
 F3Z  C26  C21  N5   123.52  3.000
 F3Z  H2   C26  C25  121.14  3.000
 F3Z  H2   C26  C21  120.76  3.000
 F3Z  C25  C26  C21  118.08  3.000
 F3Z  C24  C25  C27  104.02  3.000
 F3Z  C24  C25  C26  120.33  3.000
 F3Z  C27  C25  C26  135.61  3.000
 F3Z  N7   C27  C28  120.29  3.000
 F3Z  N7   C27  C25  110.09  3.000
 F3Z  C28  C27  C25  129.62  3.000
 F3Z  C29  C28  C32  117.05  3.000
 F3Z  C32  C28  C27  121.07  3.000
 F3Z  C29  C28  C27  121.87  3.000
 F3Z  H3   C32  C31  119.88  3.000
 F3Z  H3   C32  C28  120.97  3.000
 F3Z  C31  C32  C28  119.14  3.000
 F3Z  H4   C31  N6   116.48  3.000
 F3Z  H4   C31  C32  119.71  3.000
 F3Z  N6   C31  C32  123.81  3.000
 F3Z  C30  N6   C31  117.05  3.000
 F3Z  H5   C30  C29  119.57  3.000
 F3Z  H5   C30  N6   116.64  3.000
 F3Z  C29  C30  N6   123.79  3.000
 F3Z  H6   C29  C30  119.17  3.000
 F3Z  H6   C29  C28  121.66  3.000
 F3Z  C30  C29  C28  119.16  3.000
 F3Z  N8   N7   C27  107.34  3.000
 F3Z  H57  N8   C24  127.88  3.000
 F3Z  H57  N8   N7   119.70  3.000
 F3Z  C24  N8   N7   112.40  3.000
 F3Z  C23  C24  N8   131.93  3.000
 F3Z  C23  C24  C25  121.92  3.000
 F3Z  N8   C24  C25  106.14  3.000
 F3Z  H8   C23  C22  121.06  3.000
 F3Z  H8   C23  C24  122.00  3.000
 F3Z  C22  C23  C24  116.94  3.000
 F3Z  H9   C22  C23  118.90  3.000
 F3Z  H9   C22  C21  118.86  3.000
 F3Z  C23  C22  C21  122.24  3.000
 F3Z  H10  C19  C18  109.85  3.000
 F3Z  H10  C19  C    110.12  3.000
 F3Z  C18  C19  C    104.08  3.000
 F3Z  H10  C19  C20  108.61  3.000
 F3Z  C    C19  C20  110.25  3.000
 F3Z  C18  C19  C20  113.86  3.000
 F3Z  H11  C    H12  107.39  3.000
 F3Z  H11  C    C1   112.40  3.000
 F3Z  H12  C    C1   110.06  3.000
 F3Z  H11  C    C19  112.30  3.000
 F3Z  H12  C    C19  111.09  3.000
 F3Z  C1   C    C19  103.63  3.000
 F3Z  H13  C18  H14  107.25  3.000
 F3Z  H13  C18  N    111.02  3.000
 F3Z  H14  C18  N    111.62  3.000
 F3Z  H13  C18  C19  113.53  3.000
 F3Z  H14  C18  C19  108.67  3.000
 F3Z  N    C18  C19  104.79  3.000
 F3Z  C2   N    C1   114.95  3.000
 F3Z  C1   N    C18  104.40  3.000
 F3Z  C2   N    C18  112.16  3.000
 F3Z  H17  C1   H16  107.84  3.000
 F3Z  H17  C1   N    111.42  3.000
 F3Z  H16  C1   N    111.88  3.000
 F3Z  H17  C1   C    110.22  3.000
 F3Z  H16  C1   C    112.52  3.000
 F3Z  N    C1   C    102.97  3.000
 F3Z  H18  C2   H19  105.97  3.000
 F3Z  H18  C2   C3   108.05  3.000
 F3Z  H19  C2   C3   109.65  3.000
 F3Z  H18  C2   N    108.65  3.000
 F3Z  H19  C2   N    111.56  3.000
 F3Z  C3   C2   N    112.67  3.000
 F3Z  N1   C3   O    122.25  3.000
 F3Z  O    C3   C2   121.48  3.000
 F3Z  N1   C3   C2   116.27  3.000
 F3Z  C4   N1   C7   111.66  3.000
 F3Z  C7   N1   C3   121.95  3.000
 F3Z  C4   N1   C3   126.39  3.000
 F3Z  H20  C7   H21  107.91  3.000
 F3Z  H20  C7   C6   109.15  3.000
 F3Z  H21  C7   C6   109.58  3.000
 F3Z  H20  C7   N1   110.07  3.000
 F3Z  H21  C7   N1   109.18  3.000
 F3Z  C6   C7   N1   110.90  3.000
 F3Z  H22  C6   H23  107.61  3.000
 F3Z  H22  C6   N2   111.30  3.000
 F3Z  H23  C6   N2   109.73  3.000
 F3Z  H22  C6   C7   109.65  3.000
 F3Z  H23  C6   C7   106.77  3.000
 F3Z  N2   C6   C7   111.59  3.000
 F3Z  C8   N2   C5   119.10  3.000
 F3Z  C8   N2   C6   118.85  3.000
 F3Z  C5   N2   C6   113.12  3.000
 F3Z  H24  C5   H25  107.51  3.000
 F3Z  H24  C5   C4   109.39  3.000
 F3Z  H25  C5   C4   107.41  3.000
 F3Z  H24  C5   N2   110.52  3.000
 F3Z  H25  C5   N2   110.70  3.000
 F3Z  C4   C5   N2   111.19  3.000
 F3Z  H26  C4   H27  107.04  3.000
 F3Z  H26  C4   C5   109.53  3.000
 F3Z  H27  C4   C5   108.91  3.000
 F3Z  H26  C4   N1   108.88  3.000
 F3Z  H27  C4   N1   111.91  3.000
 F3Z  C5   C4   N1   110.49  3.000
 F3Z  C9   C8   C13  116.54  3.000
 F3Z  C9   C8   N2   121.39  3.000
 F3Z  C13  C8   N2   122.05  3.000
 F3Z  H28  C13  C12  117.47  3.000
 F3Z  H28  C13  C8   121.11  3.000
 F3Z  C12  C13  C8   121.42  3.000
 F3Z  H29  C12  C11  119.66  3.000
 F3Z  H29  C12  C13  118.61  3.000
 F3Z  C11  C12  C13  121.73  3.000
 F3Z  C14  C11  C10  121.44  3.000
 F3Z  C10  C11  C12  117.13  3.000
 F3Z  C14  C11  C12  121.42  3.000
 F3Z  H30  C10  C9   118.66  3.000
 F3Z  H30  C10  C11  119.64  3.000
 F3Z  C9   C10  C11  121.69  3.000
 F3Z  H31  C9   C10  117.60  3.000
 F3Z  H31  C9   C8   120.91  3.000
 F3Z  C10  C9   C8   121.48  3.000
 F3Z  N3   C14  N4   124.50  3.000
 F3Z  N4   C14  C11  117.76  3.000
 F3Z  N3   C14  C11  117.74  3.000
 F3Z  C17  N4   C14  117.44  3.000
 F3Z  H32  C17  C16  120.88  3.000
 F3Z  H32  C17  N4   116.69  3.000
 F3Z  C16  C17  N4   122.43  3.000
 F3Z  H33  C16  C15  122.12  3.000
 F3Z  H33  C16  C17  122.11  3.000
 F3Z  C15  C16  C17  115.77  3.000
 F3Z  H34  C15  N3   116.68  3.000
 F3Z  H34  C15  C16  120.91  3.000
 F3Z  N3   C15  C16  122.41  3.000
 F3Z  C15  N3   C14  117.46  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
 F3Z  CONST_01  C27  C25  C26  C21  180.00   0.0  0
 F3Z  CONST_02  C24  C25  C26  C21    0.00   0.0  0
 F3Z  CONST_03  C24  C23  C22  C21    0.00   0.0  0
 F3Z  CONST_04  C28  C27  C25  C26    0.00   0.0  0
 F3Z  CONST_05  N7   C27  C25  C26  180.00   0.0  0
 F3Z  CONST_06  N8   C24  C25  C26  180.00   0.0  0
 F3Z  CONST_07  C23  C24  C25  C26    0.00   0.0  0
 F3Z  CONST_08  C23  C22  C21  C26    0.00   0.0  0
 F3Z  CONST_11  N8   N7   C27  C25    0.00   0.0  0
 F3Z  CONST_12  C22  C21  C26  C25    0.00   0.0  0
 F3Z  CONST_13  N7   N8   C24  C25    0.00   0.0  0
 F3Z  CONST_14  C22  C23  C24  C25    0.00   0.0  0
 F3Z  CONST_15  C30  C29  C28  C27  180.00   0.0  0
 F3Z  CONST_16  C31  C32  C28  C27  180.00   0.0  0
 F3Z  CONST_17  C24  N8   N7   C27    0.00   0.0  0
 F3Z  CONST_18  N8   C24  C25  C27    0.00   0.0  0
 F3Z  CONST_19  C23  C24  C25  C27  180.00   0.0  0
 F3Z  CONST_20  N6   C30  C29  C28    0.00   0.0  0
 F3Z  CONST_21  N6   C31  C32  C28    0.00   0.0  0
 F3Z  CONST_22  N8   N7   C27  C28  180.00   0.0  0
 F3Z  CONST_23  C24  C25  C27  C28  180.00   0.0  0
 F3Z  CONST_24  C30  N6   C31  C32    0.00   0.0  0
 F3Z  CONST_25  C30  C29  C28  C32    0.00   0.0  0
 F3Z  CONST_27  C29  C30  N6   C31    0.00   0.0  0
 F3Z  CONST_28  C29  C28  C32  C31    0.00   0.0  0
 F3Z  CONST_30  C24  C25  C27  N7     0.00   0.0  0
 F3Z  CONST_31  C23  C24  N8   N7   180.00   0.0  0
 F3Z  CONST_32  C22  C23  C24  N8   180.00   0.0  0
 F3Z  CONST_33  C11  C12  C13  C8     0.00   0.0  0
 F3Z  CONST_34  C11  C10  C9   C8     0.00   0.0  0
 F3Z  CONST_35  C14  C11  C12  C13  180.00   0.0  0
 F3Z  CONST_36  C10  C11  C12  C13    0.00   0.0  0
 F3Z  CONST_37  C10  C9   C8   C13    0.00   0.0  0
 F3Z  CONST_38  C9   C8   C13  C12    0.00   0.0  0
 F3Z  CONST_39  N3   C14  C11  C12    0.00   0.0  0
 F3Z  CONST_40  N4   C14  C11  C12  180.00   0.0  0
 F3Z  CONST_41  C9   C10  C11  C12    0.00   0.0  0
 F3Z  CONST_42  C15  N3   C14  C11  180.00   0.0  0
 F3Z  CONST_43  C17  N4   C14  C11  180.00   0.0  0
 F3Z  CONST_44  N3   C14  C11  C10  180.00   0.0  0
 F3Z  CONST_45  N4   C14  C11  C10    0.00   0.0  0
 F3Z  CONST_46  C14  C11  C10  C9   180.00   0.0  0
 F3Z  CONST_47  C16  C15  N3   C14    0.00   0.0  0
 F3Z  CONST_48  C16  C17  N4   C14    0.00   0.0  0
 F3Z  CONST_49  C15  N3   C14  N4     0.00   0.0  0
 F3Z  CONST_50  C15  C16  C17  N4     0.00   0.0  0
 F3Z  CONST_51  N3   C15  C16  C17    0.00   0.0  0
 F3Z  CONST_52  N3   C14  N4   C17    0.00   0.0  0
 F3Z  CONST_53  C12  C13  C8   N2   180.00   0.0  0
 F3Z  CONST_54  C10  C9   C8   N2   180.00   0.0  0
 F3Z  CONST_55  C25  C26  C21  N5   180.00   0.0  0
 F3Z  CONST_56  C23  C22  C21  N5   180.00   0.0  0
 F3Z  CONST_57  H8   C23  C22  C21  180.00   0.0  0
 F3Z  CONST_58  H9   C22  C21  C26  180.00   0.0  0
 F3Z  CONST_59  H57  N8   C24  C25  180.00   0.0  0
 F3Z  CONST_60  H6   C29  C28  C27    0.00   0.0  0
 F3Z  CONST_61  H3   C32  C28  C27    0.00   0.0  0
 F3Z  CONST_62  H2   C26  C25  C27    0.00   0.0  0
 F3Z  CONST_63  H5   C30  C29  C28  180.00   0.0  0
 F3Z  CONST_64  H4   C31  C32  C28  180.00   0.0  0
 F3Z  CONST_65  H28  C13  C8   N2     0.00   0.0  0
 F3Z  CONST_66  H31  C9   C8   N2     0.00   0.0  0
 F3Z  CONST_67  H29  C12  C13  C8   180.00   0.0  0
 F3Z  CONST_68  H30  C10  C9   C8   180.00   0.0  0
 F3Z  CONST_69  H34  C15  N3   C14  180.00   0.0  0
 F3Z  CONST_70  H32  C17  N4   C14  180.00   0.0  0
 F3Z  CONST_71  H33  C16  C17  N4   180.00   0.0  0
 F3Z  CONST_72  C19  C20  N5   C21  180.00   0.0  0
 F3Z  CONST_73  C4   N1   C3   C2     0.00   0.0  0
 F3Z  CONST_74  C7   N1   C3   C2   180.00   0.0  0
 F3Z  CONST_75  C4   N1   C3   O    180.00   0.0  0
 F3Z  CONST_76  C7   N1   C3   O      0.00   0.0  0
 F3Z  CONST_80  C21  N5   C20  O1     0.00   0.0  0
 F3Z  Var_01    C1   N    C18  C19   40.08  30.0  1
 F3Z  Var_02    N    C1   C    C19   32.72  30.0  1
 F3Z  Var_03    C18  N    C1   C    -45.74  30.0  1
 F3Z  Var_04    N2   C5   C4   N1   -54.95  30.0  1
 F3Z  Var_05    N2   C6   C7   N1    53.22  30.0  1
 F3Z  Var_06    C5   C4   N1   C7    58.04  30.0  1
 F3Z  Var_07    C5   N2   C6   C7   -51.66  30.0  1
 F3Z  Var_08    C4   C5   N2   C6    52.55  30.0  1
 F3Z  Var_09    C13  C8   N2   C6    -3.32  30.0  2
 F3Z  Var_10    C4   N1   C7   C6   -57.14  30.0  1
 F3Z  Var_11    C3   C2   N    C18  166.19  30.0  3
 F3Z  Var_12    N1   C3   C2   N    176.70  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
 F3Z  chir_01  C19  C18  C20  C  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
 F3Z  plan-1  C27  0.020
 F3Z  plan-1  C28  0.020
 F3Z  plan-1  C32  0.020
 F3Z  plan-1  C31  0.020
 F3Z  plan-1  N6   0.020
 F3Z  plan-1  C30  0.020
 F3Z  plan-1  C29  0.020
 F3Z  plan-1  H3   0.020
 F3Z  plan-1  H4   0.020
 F3Z  plan-1  H5   0.020
 F3Z  plan-1  H6   0.020
 F3Z  plan-2  N2   0.020
 F3Z  plan-2  C8   0.020
 F3Z  plan-2  C13  0.020
 F3Z  plan-2  C12  0.020
 F3Z  plan-2  C11  0.020
 F3Z  plan-2  C10  0.020
 F3Z  plan-2  C9   0.020
 F3Z  plan-2  C14  0.020
 F3Z  plan-2  H28  0.020
 F3Z  plan-2  H29  0.020
 F3Z  plan-2  H30  0.020
 F3Z  plan-2  H31  0.020
 F3Z  plan-3  C11  0.020
 F3Z  plan-3  C14  0.020
 F3Z  plan-3  N4   0.020
 F3Z  plan-3  C17  0.020
 F3Z  plan-3  C16  0.020
 F3Z  plan-3  C15  0.020
 F3Z  plan-3  N3   0.020
 F3Z  plan-3  H32  0.020
 F3Z  plan-3  H33  0.020
 F3Z  plan-3  H34  0.020
 F3Z  plan-4  N5   0.020
 F3Z  plan-4  C21  0.020
 F3Z  plan-4  C26  0.020
 F3Z  plan-4  C25  0.020
 F3Z  plan-4  C27  0.020
 F3Z  plan-4  C28  0.020
 F3Z  plan-4  N7   0.020
 F3Z  plan-4  N8   0.020
 F3Z  plan-4  C24  0.020
 F3Z  plan-4  C23  0.020
 F3Z  plan-4  C22  0.020
 F3Z  plan-4  H2   0.020
 F3Z  plan-4  H57  0.020
 F3Z  plan-4  H8   0.020
 F3Z  plan-4  H9   0.020
 F3Z  plan-5  O1   0.020
 F3Z  plan-5  C20  0.020
 F3Z  plan-5  N5   0.020
 F3Z  plan-5  C21  0.020
 F3Z  plan-5  C19  0.020
 F3Z  plan-5  H1   0.020
 F3Z  plan-6  C2   0.020
 F3Z  plan-6  C3   0.020
 F3Z  plan-6  O    0.020
 F3Z  plan-6  N1   0.020
 F3Z  plan-6  C7   0.020
 F3Z  plan-6  C4   0.020

