# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Tue Aug  2 20:54:49 2022
#   Inital geometry file: a 168 line input string
#   Ligand name: 4-[4-[(4,4-dimethylpiperidin-1-yl)methyl]-3-fluoranyl-phenyl]-9-[6-(methylamino)pyrimidin-4-yl]-1,4,9-triazaspiro[5.5]undecan-2-one
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CNc1cc(ncn1)N2CCC3(CC2)CN(CC(=O)N3)c4ccc(CN5CCC(C)(C)CC5)c(F)c4
#
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
 UZH  UZH  "4-[4-[(4,4-dimethylpiperidin-1-yl)methyl]-3-fluoranyl-phenyl]-9-[6-(methylamino)pyrimidin-4-yl]-1,4,9-triazaspiro[5.5]undecan-2-one"
  ligand  74  36  .  2022-08-11  2022-08-11
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_UZH
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
 UZH  C10  C  CR16  0  -0.338  14.9005  -21.6227  -14.4214
 UZH  N12  N  NT    0  -0.535  12.8474  -22.2971  -13.3043
 UZH  C13  C  CH2   0  -0.297  13.0330  -21.4752  -12.1274
 UZH  C15  C  C     0  -0.387  11.4826  -19.6436  -12.9034
 UZH  C17  C  C     0  -0.422  11.9092  -19.9792  -10.4852
 UZH  C20  C  CR6   0   0.578  10.1538  -16.8349  -11.0103
 UZH  C22  C  CR16  0   0.054  10.0626  -15.1259   -9.5186
 UZH  C24  C  CR6   0   0.518   9.3828  -14.6551  -11.6124
 UZH  C26  C  CH3   0  -0.529   8.5812  -14.0134  -13.8500
 UZH  C02  C  CT    0  -0.100  21.2403  -24.0302  -14.9860
 UZH  C03  C  CH3   0  -0.637  22.4007  -23.5418  -14.1216
 UZH  C04  C  CH2   0  -0.401  19.9652  -24.0978  -14.1369
 UZH  C05  C  CH2   0  -0.283  18.7105  -24.3353  -14.9611
 UZH  C08  C  CR6   0  -0.142  16.1283  -23.1743  -15.8420
 UZH  C09  C  CR16  0  -0.253  15.9629  -21.9215  -15.2483
 UZH  C11  C  CR6   0   0.400  13.9296  -22.5944  -14.1201
 UZH  C14  C  CR6   0   0.056  11.7622  -20.6967  -11.8267
 UZH  C16  C  C     0  -0.313  10.2956  -18.7597  -12.5485
 UZH  C18  C  C     0  -0.323  10.7372  -19.0608  -10.1714
 UZH  C27  C  CR16  0  -0.533   9.6416  -15.9749  -11.9890
 UZH  C29  C  CH2   0  -0.423  11.8461  -23.3156  -13.1135
 UZH  C30  C  C     0   0.504  10.6276  -22.8617  -12.3350
 UZH  C32  C  CR16  0  -0.534  14.0783  -23.8550  -14.7041
 UZH  C33  C  CR6   0   0.553  15.1550  -24.1037  -15.5385
 UZH  C35  C  CH2   0  -0.285  19.7033  -23.3056  -16.8843
 UZH  C36  C  CH2   0  -0.404  20.9922  -23.0338  -16.1253
 UZH  F34  F  F     0  -0.317  15.2461  -25.3441  -16.0546
 UZH  N06  N  NT    0  -0.411  18.5631  -23.3148  -15.9848
 UZH  N19  N  NR6   0  -0.499  10.4876  -18.1287  -11.2574
 UZH  N21  N  N     0  -0.503  10.3502  -16.3905   -9.7546
 UZH  N23  N  N     0  -0.484   9.5999  -14.2214  -10.3546
 UZH  N25  N  NH1   0  -0.644   8.9004  -13.7445  -12.4743
 UZH  N28  N  NH1   0  -0.630  10.6676  -21.6567  -11.7497
 UZH  O31  O  O     0  -0.490   9.6671  -23.6120  -12.2426
 UZH  H1   H  HCR6  0   0.263  14.8186  -20.6195  -14.0258
 UZH  H2   H  HCH2  0   0.253  13.3004  -22.0931  -11.2567
 UZH  H3   H  HCH2  0   0.274  13.8440  -20.7675  -12.2758
 UZH  H4   H  H     0   0.252  11.2954  -20.1249  -13.8648
 UZH  H5   H  H     0   0.237  12.3688  -19.0130  -13.0182
 UZH  H6   H  H     0   0.255  12.0208  -20.7090   -9.6796
 UZH  H7   H  H     0   0.247  12.8266  -19.3851  -10.5146
 UZH  H8   H  HCR6  0   0.240  10.2313  -14.7876   -8.4995
 UZH  H9   H  HCH3  0   0.264   8.2376  -13.0923  -14.3121
 UZH  H10  H  HCH3  0   0.235   9.4516  -14.3653  -14.4086
 UZH  H11  H  HCH3  0   0.234   7.7884  -14.7590  -13.9543
 UZH  H12  H  HCH3  0   0.221  21.7708  -26.1205  -14.7302
 UZH  H13  H  HCH3  0   0.227  20.8106  -25.8300  -16.1740
 UZH  H14  H  HCH3  0   0.221  22.5060  -25.3637  -16.1421
 UZH  H15  H  HCH3  0   0.220  22.5851  -24.2262  -13.2905
 UZH  H16  H  HCH3  0   0.220  23.3225  -23.4699  -14.7034
 UZH  H17  H  HCH3  0   0.219  22.1925  -22.5553  -13.7017
 UZH  H18  H  HCH2  0   0.216  19.8487  -23.1540  -13.5937
 UZH  H19  H  HCH2  0   0.222  20.0600  -24.8848  -13.3829
 UZH  H20  H  HCH2  0   0.238  17.8400  -24.3023  -14.3023
 UZH  H21  H  HCH2  0   0.189  18.7262  -25.3467  -15.4040
 UZH  H22  H  HCH2  0   0.247  17.3309  -22.7278  -17.5356
 UZH  H23  H  HCH2  0   0.215  17.2306  -24.4431  -17.1926
 UZH  H24  H  HCR6  0   0.254  16.6965  -21.1515  -15.4549
 UZH  H25  H  H     0   0.269  10.1936  -18.0088  -13.3262
 UZH  H26  H  H     0   0.235   9.3656  -19.3428  -12.5523
 UZH  H27  H  H     0   0.282  10.9480  -18.5022   -9.2655
 UZH  H28  H  H     0   0.230   9.8276  -19.6433   -9.9695
 UZH  H29  H  HCR6  0   0.273   9.4336  -16.3002  -12.9953
 UZH  H30  H  HCH2  0   0.288  11.4789  -23.6626  -14.0817
 UZH  H31  H  HCH2  0   0.262  12.2367  -24.2001  -12.5863
 UZH  H32  H  HCR6  0   0.284  13.3874  -24.6639  -14.5110
 UZH  H33  H  HCH2  0   0.232  19.5499  -22.5178  -17.6268
 UZH  H34  H  HCH2  0   0.189  19.7810  -24.2502  -17.4505
 UZH  H35  H  HCH2  0   0.223  21.8349  -23.0443  -16.8228
 UZH  H36  H  HCH2  0   0.217  20.9399  -22.0223  -15.7090
 UZH  H38  H  HNH1  0   0.388   8.7147  -12.8288  -12.1019
 UZH  H39  H  HNH1  0   0.397   9.8283  -21.3935  -11.2517
 UZH  C07  C  CH2   0  -0.331  17.3181  -23.4545  -16.7177
 UZH  C01  C  CH3   0  -0.649  21.5943  -25.4111  -15.5420

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
 UZH  C07  N06  single    1.451  0.020  1.451
 UZH  C07  C08  single    1.504  0.020  1.504
 UZH  C35  C36  single    1.520  0.020  1.520
 UZH  C35  N06  single    1.452  0.020  1.452
 UZH  F34  C33  single    1.347  0.020  1.347
 UZH  C36  C02  single    1.534  0.020  1.534
 UZH  C01  C02  single    1.530  0.020  1.530
 UZH  N06  C05  single    1.453  0.020  1.453
 UZH  C08  C33  aromatic  1.380  0.020  1.380
 UZH  C08  C09  aromatic  1.396  0.020  1.396
 UZH  C33  C32  aromatic  1.385  0.020  1.385
 UZH  C09  C10  aromatic  1.379  0.020  1.379
 UZH  C05  C04  single    1.520  0.020  1.520
 UZH  C02  C04  single    1.533  0.020  1.533
 UZH  C02  C03  single    1.527  0.020  1.527
 UZH  C32  C11  aromatic  1.397  0.020  1.397
 UZH  C10  C11  aromatic  1.406  0.020  1.406
 UZH  C11  N12  single    1.387  0.020  1.387
 UZH  C26  N25  single    1.438  0.020  1.438
 UZH  N12  C29  single    1.441  0.020  1.441
 UZH  N12  C13  single    1.447  0.020  1.447
 UZH  C29  C30  single    1.516  0.020  1.516
 UZH  N25  C24  single    1.343  0.020  1.343
 UZH  C15  C16  single    1.522  0.020  1.522
 UZH  C15  C14  single    1.532  0.020  1.532
 UZH  C16  N19  single    1.450  0.020  1.450
 UZH  C30  O31  double    1.222  0.020  1.222
 UZH  C30  N28  single    1.340  0.020  1.340
 UZH  C13  C14  single    1.520  0.020  1.520
 UZH  C27  C24  aromatic  1.397  0.020  1.397
 UZH  C27  C20  aromatic  1.400  0.020  1.400
 UZH  C24  N23  aromatic  1.348  0.020  1.348
 UZH  N28  C14  single    1.458  0.020  1.458
 UZH  C14  C17  single    1.528  0.020  1.528
 UZH  N19  C20  single    1.359  0.020  1.359
 UZH  N19  C18  single    1.453  0.020  1.453
 UZH  C20  N21  aromatic  1.346  0.020  1.346
 UZH  N23  C22  aromatic  1.316  0.020  1.316
 UZH  C17  C18  single    1.522  0.020  1.522
 UZH  N21  C22  aromatic  1.318  0.020  1.318
 UZH  C10  H1   single    0.930  0.020  1.080
 UZH  C13  H2   single    0.970  0.020  1.090
 UZH  C13  H3   single    0.970  0.020  1.090
 UZH  C15  H4   single    0.970  0.020  1.090
 UZH  C15  H5   single    0.970  0.020  1.090
 UZH  C17  H6   single    0.970  0.020  1.090
 UZH  C17  H7   single    0.970  0.020  1.090
 UZH  C22  H8   single    0.930  0.020  1.080
 UZH  C26  H9   single    0.970  0.020  1.090
 UZH  C26  H10  single    0.970  0.020  1.090
 UZH  C26  H11  single    0.970  0.020  1.090
 UZH  C01  H12  single    0.970  0.020  1.090
 UZH  C01  H13  single    0.970  0.020  1.090
 UZH  C01  H14  single    0.970  0.020  1.090
 UZH  C03  H15  single    0.970  0.020  1.090
 UZH  C03  H16  single    0.970  0.020  1.090
 UZH  C03  H17  single    0.970  0.020  1.090
 UZH  C04  H18  single    0.970  0.020  1.090
 UZH  C04  H19  single    0.970  0.020  1.090
 UZH  C05  H20  single    0.970  0.020  1.090
 UZH  C05  H21  single    0.970  0.020  1.090
 UZH  C07  H22  single    0.970  0.020  1.090
 UZH  C07  H23  single    0.970  0.020  1.090
 UZH  C09  H24  single    0.930  0.020  1.080
 UZH  C16  H25  single    0.970  0.020  1.090
 UZH  C16  H26  single    0.970  0.020  1.090
 UZH  C18  H27  single    0.970  0.020  1.090
 UZH  C18  H28  single    0.970  0.020  1.090
 UZH  C27  H29  single    0.930  0.020  1.080
 UZH  C29  H30  single    0.970  0.020  1.090
 UZH  C29  H31  single    0.970  0.020  1.090
 UZH  C32  H32  single    0.930  0.020  1.080
 UZH  C35  H33  single    0.970  0.020  1.090
 UZH  C35  H34  single    0.970  0.020  1.090
 UZH  C36  H35  single    0.970  0.020  1.090
 UZH  C36  H36  single    0.970  0.020  1.090
 UZH  N25  H38  single    0.860  0.020  1.020
 UZH  N28  H39  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
 UZH  H1   C10  C11  120.68  3.000
 UZH  H1   C10  C09  118.59  3.000
 UZH  C11  C10  C09  120.71  3.000
 UZH  C29  N12  C11  117.93  3.000
 UZH  C29  N12  C13  112.51  3.000
 UZH  C11  N12  C13  119.98  3.000
 UZH  H3   C13  H2   107.00  3.000
 UZH  H3   C13  C14  108.51  3.000
 UZH  H2   C13  C14  109.52  3.000
 UZH  H3   C13  N12  110.76  3.000
 UZH  H2   C13  N12  110.83  3.000
 UZH  C14  C13  N12  110.15  3.000
 UZH  H5   C15  H4   107.50  3.000
 UZH  H5   C15  C16  108.76  3.000
 UZH  H4   C15  C16  109.13  3.000
 UZH  H5   C15  C14  108.80  3.000
 UZH  H4   C15  C14  110.32  3.000
 UZH  C16  C15  C14  112.20  3.000
 UZH  H7   C17  H6   107.28  3.000
 UZH  H7   C17  C18  108.89  3.000
 UZH  H6   C17  C18  109.25  3.000
 UZH  H7   C17  C14  108.19  3.000
 UZH  H6   C17  C14  110.09  3.000
 UZH  C18  C17  C14  112.97  3.000
 UZH  N21  C20  N19  116.61  3.000
 UZH  N21  C20  C27  120.17  3.000
 UZH  N19  C20  C27  123.21  3.000
 UZH  H8   C22  N23  115.87  3.000
 UZH  H8   C22  N21  115.62  3.000
 UZH  N23  C22  N21  128.50  3.000
 UZH  N25  C24  N23  116.00  3.000
 UZH  N23  C24  C27  121.72  3.000
 UZH  N25  C24  C27  122.28  3.000
 UZH  H11  C26  H10  108.02  3.000
 UZH  H11  C26  H9   107.96  3.000
 UZH  H10  C26  H9   107.91  3.000
 UZH  H11  C26  N25  112.33  3.000
 UZH  H10  C26  N25  111.88  3.000
 UZH  H9   C26  N25  108.58  3.000
 UZH  C36  C02  C04  107.79  3.000
 UZH  C04  C02  C03  109.42  3.000
 UZH  C36  C02  C03  109.60  3.000
 UZH  C03  C02  C01  108.57  3.000
 UZH  C04  C02  C01  110.72  3.000
 UZH  C36  C02  C01  110.72  3.000
 UZH  H17  C03  H16  107.83  3.000
 UZH  H17  C03  H15  107.79  3.000
 UZH  H16  C03  H15  107.70  3.000
 UZH  H17  C03  C02  111.20  3.000
 UZH  H16  C03  C02  111.15  3.000
 UZH  H15  C03  C02  111.01  3.000
 UZH  H19  C04  H18  106.70  3.000
 UZH  H19  C04  C05  109.44  3.000
 UZH  H18  C04  C05  108.41  3.000
 UZH  H19  C04  C02  109.95  3.000
 UZH  H18  C04  C02  108.97  3.000
 UZH  C05  C04  C02  113.15  3.000
 UZH  H21  C05  H20  106.32  3.000
 UZH  H21  C05  N06  111.24  3.000
 UZH  H20  C05  N06  108.84  3.000
 UZH  H21  C05  C04  110.42  3.000
 UZH  H20  C05  C04  109.03  3.000
 UZH  N06  C05  C04  110.86  3.000
 UZH  C33  C08  C09  115.30  3.000
 UZH  C09  C08  C07  120.56  3.000
 UZH  C33  C08  C07  124.12  3.000
 UZH  H24  C09  C08  118.46  3.000
 UZH  H24  C09  C10  118.82  3.000
 UZH  C08  C09  C10  122.72  3.000
 UZH  C32  C11  N12  121.47  3.000
 UZH  N12  C11  C10  121.09  3.000
 UZH  C32  C11  C10  117.41  3.000
 UZH  N28  C14  C17  109.57  3.000
 UZH  C17  C14  C15  108.16  3.000
 UZH  N28  C14  C15  110.66  3.000
 UZH  C17  C14  C13  109.48  3.000
 UZH  N28  C14  C13  107.51  3.000
 UZH  C15  C14  C13  111.44  3.000
 UZH  H26  C16  H25  106.58  3.000
 UZH  H26  C16  N19  110.27  3.000
 UZH  H25  C16  N19  110.44  3.000
 UZH  H26  C16  C15  110.58  3.000
 UZH  H25  C16  C15  107.93  3.000
 UZH  N19  C16  C15  110.92  3.000
 UZH  H28  C18  H27  106.28  3.000
 UZH  H28  C18  N19  109.59  3.000
 UZH  H27  C18  N19  109.10  3.000
 UZH  H28  C18  C17  110.82  3.000
 UZH  H27  C18  C17  109.47  3.000
 UZH  N19  C18  C17  111.43  3.000
 UZH  H29  C27  C24  120.08  3.000
 UZH  H29  C27  C20  122.54  3.000
 UZH  C24  C27  C20  117.37  3.000
 UZH  H31  C29  H30  106.77  3.000
 UZH  H31  C29  C30  106.24  3.000
 UZH  H30  C29  C30  106.27  3.000
 UZH  H31  C29  N12  112.62  3.000
 UZH  H30  C29  N12  109.93  3.000
 UZH  C30  C29  N12  114.52  3.000
 UZH  O31  C30  N28  122.84  3.000
 UZH  N28  C30  C29  118.01  3.000
 UZH  O31  C30  C29  119.13  3.000
 UZH  H32  C32  C33  118.05  3.000
 UZH  H32  C32  C11  122.16  3.000
 UZH  C33  C32  C11  119.77  3.000
 UZH  F34  C33  C32  116.68  3.000
 UZH  C32  C33  C08  124.07  3.000
 UZH  F34  C33  C08  119.24  3.000
 UZH  H34  C35  H33  106.15  3.000
 UZH  H34  C35  N06  111.56  3.000
 UZH  H33  C35  N06  108.36  3.000
 UZH  H34  C35  C36  110.45  3.000
 UZH  H33  C35  C36  109.22  3.000
 UZH  N06  C35  C36  110.95  3.000
 UZH  H36  C36  H35  106.75  3.000
 UZH  H36  C36  C35  108.33  3.000
 UZH  H35  C36  C35  109.45  3.000
 UZH  H36  C36  C02  108.99  3.000
 UZH  H35  C36  C02  110.05  3.000
 UZH  C35  C36  C02  113.06  3.000
 UZH  C35  N06  C07  111.18  3.000
 UZH  C35  N06  C05  111.17  3.000
 UZH  C07  N06  C05  112.03  3.000
 UZH  C18  N19  C16  114.16  3.000
 UZH  C18  N19  C20  121.15  3.000
 UZH  C16  N19  C20  122.94  3.000
 UZH  C22  N21  C20  116.85  3.000
 UZH  C24  N23  C22  115.36  3.000
 UZH  H38  N25  C26  118.92  3.000
 UZH  H38  N25  C24  116.48  3.000
 UZH  C26  N25  C24  124.53  3.000
 UZH  H39  N28  C30  115.12  3.000
 UZH  H39  N28  C14  118.55  3.000
 UZH  C30  N28  C14  126.25  3.000
 UZH  H23  C07  H22  105.96  3.000
 UZH  H23  C07  N06  111.88  3.000
 UZH  H22  C07  N06  107.67  3.000
 UZH  H23  C07  C08  110.84  3.000
 UZH  H22  C07  C08  108.71  3.000
 UZH  N06  C07  C08  111.52  3.000
 UZH  H14  C01  H13  107.34  3.000
 UZH  H14  C01  H12  107.55  3.000
 UZH  H13  C01  H12  107.29  3.000
 UZH  H14  C01  C02  110.70  3.000
 UZH  H13  C01  C02  113.02  3.000
 UZH  H12  C01  C02  110.69  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
 UZH  CONST_01  C33  C08  C09  C10     0.00   0.0  0
 UZH  CONST_02  C33  C32  C11  C10     0.00   0.0  0
 UZH  CONST_03  N23  C24  C27  C20     0.00   0.0  0
 UZH  CONST_04  N23  C22  N21  C20     0.00   0.0  0
 UZH  CONST_05  C27  C24  N23  C22     0.00   0.0  0
 UZH  CONST_06  C27  C20  N21  C22     0.00   0.0  0
 UZH  CONST_07  N21  C20  C27  C24     0.00   0.0  0
 UZH  CONST_08  N21  C22  N23  C24     0.00   0.0  0
 UZH  CONST_09  C11  C32  C33  C08     0.00   0.0  0
 UZH  CONST_10  C11  C10  C09  C08     0.00   0.0  0
 UZH  CONST_11  C32  C33  C08  C09     0.00   0.0  0
 UZH  CONST_12  C32  C11  C10  C09     0.00   0.0  0
 UZH  CONST_13  C33  C32  C11  N12   180.00   0.0  0
 UZH  CONST_14  C09  C10  C11  N12   180.00   0.0  0
 UZH  CONST_15  N19  C20  N21  C22   180.00   0.0  0
 UZH  CONST_16  N19  C20  C27  C24   180.00   0.0  0
 UZH  CONST_17  C29  C30  N28  C14     0.00   0.0  0
 UZH  CONST_18  C07  C08  C09  C10   180.00   0.0  0
 UZH  CONST_19  N25  C24  C27  C20   180.00   0.0  0
 UZH  CONST_20  N25  C24  N23  C22   180.00   0.0  0
 UZH  CONST_21  C32  C33  C08  C07   180.00   0.0  0
 UZH  CONST_22  F34  C33  C08  C09   180.00   0.0  0
 UZH  CONST_23  F34  C33  C32  C11   180.00   0.0  0
 UZH  CONST_24  O31  C30  N28  C14   180.00   0.0  0
 UZH  CONST_25  H32  C32  C11  C10   180.00   0.0  0
 UZH  CONST_26  H32  C32  C11  N12     0.00   0.0  0
 UZH  CONST_27  H1   C10  C11  N12     0.00   0.0  0
 UZH  CONST_28  H8   C22  N21  C20   180.00   0.0  0
 UZH  CONST_29  H8   C22  N23  C24   180.00   0.0  0
 UZH  CONST_30  H32  C32  C33  C08   180.00   0.0  0
 UZH  CONST_31  H1   C10  C09  C08   180.00   0.0  0
 UZH  CONST_32  H24  C09  C10  C11   180.00   0.0  0
 UZH  CONST_33  H1   C10  C11  C32   180.00   0.0  0
 UZH  CONST_34  H24  C09  C08  C33   180.00   0.0  0
 UZH  CONST_35  H29  C27  C20  N19     0.00   0.0  0
 UZH  CONST_36  H29  C27  C20  N21   180.00   0.0  0
 UZH  CONST_37  H29  C27  C24  N23   180.00   0.0  0
 UZH  CONST_38  H39  N28  C30  C29   180.00   0.0  0
 UZH  CONST_39  C27  C24  N25  C26     0.00   0.0  0
 UZH  CONST_40  N23  C24  N25  C26   180.00   0.0  0
 UZH  CONST_41  H38  N25  C24  C27   180.00   0.0  0
 UZH  CONST_42  H38  N25  C24  N23     0.00   0.0  0
 UZH  CONST_43  H39  N28  C30  O31     0.00   0.0  0
 UZH  Var_01    C29  N12  C11  C10   175.87  30.0  2
 UZH  Var_02    C13  N12  C11  C10   -40.41  30.0  2
 UZH  Var_03    N28  C30  C29  N12    -9.01  30.0  1
 UZH  Var_04    C15  C14  C13  N12   -67.78  30.0  3
 UZH  Var_05    N28  C14  C13  N12    53.64  30.0  3
 UZH  Var_06    C17  C14  C13  N12   172.60  30.0  3
 UZH  Var_07    C32  C11  N12  C13   141.43  30.0  1
 UZH  Var_08    C30  C29  N12  C13    40.04  30.0  1
 UZH  Var_09    C16  C15  C14  C13  -174.16  30.0  1
 UZH  Var_10    C30  N28  C14  C13   -24.51  30.0  3
 UZH  Var_11    C18  C17  C14  C13   174.14  30.0  1
 UZH  Var_12    C20  N19  C16  C15   139.13  30.0  1
 UZH  Var_13    C18  N19  C16  C15   -55.85  30.0  1
 UZH  Var_14    C30  N28  C14  C15    97.40  30.0  3
 UZH  Var_15    C18  C17  C14  C15    52.53  30.0  1
 UZH  Var_16    C16  C15  C14  C17   -53.76  30.0  1
 UZH  Var_17    C30  N28  C14  C17  -143.42  30.0  3
 UZH  Var_18    C16  N19  C18  C17    54.45  30.0  1
 UZH  Var_19    C20  N19  C18  C17  -140.23  30.0  1
 UZH  Var_20    N06  C35  C36  C02    56.26  30.0  1
 UZH  Var_21    N06  C05  C04  C02   -56.31  30.0  1
 UZH  Var_22    C35  N06  C05  C04    59.53  30.0  1
 UZH  Var_23    C35  C36  C02  C04   -50.60  30.0  1
 UZH  Var_24    C36  C35  N06  C05   -59.56  30.0  1
 UZH  Var_25    C36  C02  C04  C05    50.68  30.0  1
 UZH  Var_26    C30  C29  N12  C11  -173.66  30.0  1
 UZH  Var_27    C14  C13  N12  C11   150.23  30.0  1
 UZH  Var_28    N19  C16  C15  C14    55.83  30.0  1
 UZH  Var_29    C29  N12  C13  C14   -64.24  30.0  1
 UZH  Var_30    N19  C18  C17  C14   -53.14  30.0  1
 UZH  Var_31    N28  C14  C15  C16    66.26  30.0  1
 UZH  Var_32    C27  C20  N19  C16    -2.51  30.0  2
 UZH  Var_33    N21  C20  N19  C16   178.09  30.0  2
 UZH  Var_34    C27  C20  N19  C18  -166.52  30.0  2
 UZH  Var_35    N21  C20  N19  C18    14.08  30.0  2
 UZH  Var_36    N28  C14  C17  C18   -68.18  30.0  1
 UZH  Var_37    C32  C11  N12  C29    -2.28  30.0  1
 UZH  Var_38    O31  C30  C29  N12   172.48  30.0  1
 UZH  Var_39    C35  C36  C02  C01    70.64  30.0  1
 UZH  Var_40    C05  C04  C02  C01   -70.56  30.0  1
 UZH  Var_41    C35  C36  C02  C03  -169.61  30.0  1
 UZH  Var_42    C05  C04  C02  C03   169.80  30.0  1
 UZH  Var_43    C07  N06  C05  C04  -175.39  30.0  1
 UZH  Var_44    C08  C07  N06  C05    67.02  30.0  1
 UZH  Var_45    C36  C35  N06  C07   174.89  30.0  1
 UZH  Var_46    C35  N06  C07  C08  -167.91  30.0  3
 UZH  Var_47    N06  C07  C08  C09    61.19  30.0  1
 UZH  Var_48    N06  C07  C08  C33  -117.30  30.0  1
 UZH  Var_49    H30  C29  N12  C13   159.57  30.0  1
 UZH  Var_50    H31  C29  N12  C13   -81.51  30.0  1
 UZH  Var_51    H4   C15  C14  C13    63.92  30.0  1
 UZH  Var_52    H5   C15  C14  C13   -53.78  30.0  1
 UZH  Var_53    H39  N28  C14  C13   158.81  30.0  3
 UZH  Var_54    H6   C17  C14  C13   -63.43  30.0  1
 UZH  Var_55    H7   C17  C14  C13    53.51  30.0  1
 UZH  Var_56    H2   C13  C14  C15   170.08  30.0  3
 UZH  Var_57    H3   C13  C14  C15    53.62  30.0  3
 UZH  Var_58    H39  N28  C14  C15   -79.28  30.0  3
 UZH  Var_59    H6   C17  C14  C15   174.96  30.0  1
 UZH  Var_60    H7   C17  C14  C15   -68.10  30.0  1
 UZH  Var_61    H4   C15  C14  C17  -175.68  30.0  1
 UZH  Var_62    H5   C15  C14  C17    66.62  30.0  1
 UZH  Var_63    H2   C13  C14  C17    50.46  30.0  3
 UZH  Var_64    H3   C13  C14  C17   -66.00  30.0  3
 UZH  Var_65    H39  N28  C14  C17    39.90  30.0  3
 UZH  Var_66    H25  C16  N19  C20    19.51  30.0  1
 UZH  Var_67    H26  C16  N19  C20   -98.03  30.0  1
 UZH  Var_68    H27  C18  N19  C20   -19.24  30.0  1
 UZH  Var_69    H28  C18  N19  C20    96.74  30.0  1
 UZH  Var_70    H33  C35  C36  C02   175.64  30.0  1
 UZH  Var_71    H34  C35  C36  C02   -67.98  30.0  1
 UZH  Var_72    H20  C05  C04  C02  -176.10  30.0  1
 UZH  Var_73    H21  C05  C04  C02    67.43  30.0  1
 UZH  Var_74    H35  C36  C02  C04  -173.33  30.0  1
 UZH  Var_75    H36  C36  C02  C04    69.93  30.0  1
 UZH  Var_76    H33  C35  N06  C05  -179.45  30.0  1
 UZH  Var_77    H34  C35  N06  C05    64.05  30.0  1
 UZH  Var_78    H30  C29  N12  C11   -54.13  30.0  1
 UZH  Var_79    H31  C29  N12  C11    64.79  30.0  1
 UZH  Var_80    H2   C13  N12  C11   -88.42  30.0  1
 UZH  Var_81    H3   C13  N12  C11    30.18  30.0  1
 UZH  Var_82    H25  C16  C15  C14   176.94  30.0  1
 UZH  Var_83    H26  C16  C15  C14   -66.84  30.0  1
 UZH  Var_84    H27  C18  C17  C14  -173.92  30.0  1
 UZH  Var_85    H28  C18  C17  C14    69.18  30.0  1
 UZH  Var_86    H27  C18  N19  C16   175.43  30.0  1
 UZH  Var_87    H28  C18  N19  C16   -68.58  30.0  1
 UZH  Var_88    H25  C16  N19  C18  -175.47  30.0  1
 UZH  Var_89    H26  C16  N19  C18    67.00  30.0  1
 UZH  Var_90    H2   C13  N12  C29    57.11  30.0  1
 UZH  Var_91    H3   C13  N12  C29   175.71  30.0  1
 UZH  Var_92    H20  C05  N06  C35   179.45  30.0  1
 UZH  Var_93    H21  C05  N06  C35   -63.74  30.0  1
 UZH  Var_94    H18  C04  C02  C36   -70.00  30.0  1
 UZH  Var_95    H19  C04  C02  C36   173.38  30.0  1
 UZH  Var_96    H35  C36  C35  N06   179.32  30.0  1
 UZH  Var_97    H36  C36  C35  N06   -64.65  30.0  1
 UZH  Var_98    H18  C04  C05  N06    64.68  30.0  1
 UZH  Var_99    H19  C04  C05  N06  -179.30  30.0  1
 UZH  Var_100   H4   C15  C16  N19   178.42  30.0  1
 UZH  Var_101   H5   C15  C16  N19   -64.58  30.0  1
 UZH  Var_102   H6   C17  C18  N19  -176.04  30.0  1
 UZH  Var_103   H7   C17  C18  N19    67.09  30.0  1
 UZH  Var_104   H30  C29  C30  N28  -130.57  30.0  1
 UZH  Var_105   H31  C29  C30  N28   115.97  30.0  1
 UZH  Var_106   H4   C15  C14  N28   -55.65  30.0  1
 UZH  Var_107   H5   C15  C14  N28  -173.35  30.0  1
 UZH  Var_108   H2   C13  C14  N28   -68.49  30.0  3
 UZH  Var_109   H3   C13  C14  N28   175.04  30.0  3
 UZH  Var_110   H6   C17  C14  N28    54.25  30.0  1
 UZH  Var_111   H7   C17  C14  N28   171.19  30.0  1
 UZH  Var_112   H35  C36  C02  C01   -52.08  30.0  1
 UZH  Var_113   H36  C36  C02  C01  -168.83  30.0  1
 UZH  Var_114   H18  C04  C02  C01   168.76  30.0  1
 UZH  Var_115   H19  C04  C02  C01    52.14  30.0  1
 UZH  Var_116   H35  C36  C02  C03    67.66  30.0  1
 UZH  Var_117   H36  C36  C02  C03   -49.08  30.0  1
 UZH  Var_118   H18  C04  C02  C03    49.12  30.0  1
 UZH  Var_119   H19  C04  C02  C03   -67.49  30.0  1
 UZH  Var_120   H12  C01  C02  C04   -60.50  30.0  3
 UZH  Var_121   H13  C01  C02  C04    59.87  30.0  3
 UZH  Var_122   H14  C01  C02  C04  -179.67  30.0  3
 UZH  Var_123   H15  C03  C02  C04    60.93  30.0  3
 UZH  Var_124   H16  C03  C02  C04  -179.22  30.0  3
 UZH  Var_125   H17  C03  C02  C04   -59.08  30.0  3
 UZH  Var_126   H22  C07  N06  C05  -173.81  30.0  1
 UZH  Var_127   H23  C07  N06  C05   -57.77  30.0  1
 UZH  Var_128   H33  C35  N06  C07    54.99  30.0  1
 UZH  Var_129   H34  C35  N06  C07   -61.50  30.0  1
 UZH  Var_130   H20  C05  N06  C07   -55.47  30.0  1
 UZH  Var_131   H21  C05  N06  C07    61.34  30.0  1
 UZH  Var_132   H22  C07  C08  C09   -57.36  30.0  1
 UZH  Var_133   H23  C07  C08  C09  -173.44  30.0  1
 UZH  Var_134   H22  C07  C08  C33   124.15  30.0  1
 UZH  Var_135   H23  C07  C08  C33     8.07  30.0  1
 UZH  Var_136   H22  C07  N06  C35   -48.73  30.0  1
 UZH  Var_137   H23  C07  N06  C35    67.30  30.0  1
 UZH  Var_138   H12  C01  C02  C36  -179.99  30.0  3
 UZH  Var_139   H13  C01  C02  C36   -59.62  30.0  3
 UZH  Var_140   H14  C01  C02  C36    60.84  30.0  3
 UZH  Var_141   H15  C03  C02  C36   178.92  30.0  3
 UZH  Var_142   H16  C03  C02  C36   -61.22  30.0  3
 UZH  Var_143   H17  C03  C02  C36    58.92  30.0  3
 UZH  Var_144   H30  C29  C30  O31    50.91  30.0  1
 UZH  Var_145   H31  C29  C30  O31   -62.55  30.0  1
 UZH  Var_146   H9   C26  N25  C24  -178.53  30.0  3
 UZH  Var_147   H10  C26  N25  C24   -59.54  30.0  3
 UZH  Var_148   H11  C26  N25  C24    62.15  30.0  3
 UZH  Var_149   H15  C03  C02  C01   -60.02  30.0  3
 UZH  Var_150   H16  C03  C02  C01    59.83  30.0  3
 UZH  Var_151   H17  C03  C02  C01   179.97  30.0  3
 UZH  Var_152   H12  C01  C02  C03    59.64  30.0  3
 UZH  Var_153   H13  C01  C02  C03  -179.98  30.0  3
 UZH  Var_154   H14  C01  C02  C03   -59.53  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
 UZH  plan-1  C24  0.020
 UZH  plan-1  C26  0.020
 UZH  plan-1  N25  0.020
 UZH  plan-1  H38  0.020
 UZH  plan-2  C10  0.020
 UZH  plan-2  N12  0.020
 UZH  plan-2  C08  0.020
 UZH  plan-2  C09  0.020
 UZH  plan-2  C11  0.020
 UZH  plan-2  C32  0.020
 UZH  plan-2  C33  0.020
 UZH  plan-2  F34  0.020
 UZH  plan-2  H1   0.020
 UZH  plan-2  H24  0.020
 UZH  plan-2  H32  0.020
 UZH  plan-2  C07  0.020
 UZH  plan-3  C20  0.020
 UZH  plan-3  C22  0.020
 UZH  plan-3  C24  0.020
 UZH  plan-3  C27  0.020
 UZH  plan-3  N19  0.020
 UZH  plan-3  N21  0.020
 UZH  plan-3  N23  0.020
 UZH  plan-3  N25  0.020
 UZH  plan-3  H8   0.020
 UZH  plan-3  H29  0.020
 UZH  plan-4  C14  0.020
 UZH  plan-4  C29  0.020
 UZH  plan-4  C30  0.020
 UZH  plan-4  N28  0.020
 UZH  plan-4  O31  0.020
 UZH  plan-4  H39  0.020

