# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Wed Aug  3 04:36:56 2022
#   Inital geometry file: a 156 line input string
#   Ligand name: 2,2,2-tris(fluoranyl)-~{N}-[4-[3-[2-[[(3~{S})-piperidin-3-yl]amino]pyrimidin-4-yl]pyridin-2-yl]oxynaphthalen-1-yl]ethanesulfonamide
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: FC(F)(F)C[S](=O)(=O)Nc1ccc(Oc2ncccc2c3ccnc(N[C@H]4CCCNC4)n3)c5ccccc15
#
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
 U4N  U4N  "2,2,2-tris(fluoranyl)-~{N}-[4-[3-[2-[[(3~{S})-piperidin-3-yl]amino]pyrimidin-4-yl]pyridin-2-yl]oxynaphthalen-1-yl]ethanesulfonamide"
  ligand  64  39  .  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_U4N
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
 U4N  C2   C  CT    0   1.001   5.8203   -1.5883  38.9522
 U4N  C5   C  CH2   0  -0.801   7.0242   -2.4456  38.6333
 U4N  C11  C  CR16  0  -0.265  11.2680   -1.4635  40.6451
 U4N  C12  C  CR16  0  -0.350  12.2675   -2.0254  41.4586
 U4N  O14  O  O2    0  -0.516  12.8997   -3.4525  43.2330
 U4N  C15  C  CR6   0   0.475  13.0642   -2.9673  44.4868
 U4N  C17  C  CR16  0  -0.052  12.5693   -1.3855  46.0407
 U4N  C18  C  CR16  0  -0.335  13.2994   -2.0320  47.0187
 U4N  C19  C  CR16  0  -0.169  13.9426   -3.2104  46.6710
 U4N  C21  C  CR6   0   0.284  14.5677   -4.9539  45.0286
 U4N  N22  N  N     0  -0.488  14.5774   -5.8846  45.9761
 U4N  C23  C  CR6   0   0.593  15.2771   -6.9972  45.7464
 U4N  C30  C  CH2   0  -0.434  13.7662   -9.2382  49.9030
 U4N  C31  C  CH2   0  -0.289  14.5482   -8.3189  50.8289
 U4N  C33  C  CH2   0  -0.291  15.3705   -7.0255  48.9778
 U4N  C34  C  CR66  0   0.043  10.5716   -3.2689  42.6714
 U4N  C35  C  CR16  0  -0.296  10.2024   -4.2115  43.6592
 U4N  C36  C  CR16  0  -0.248   8.8865   -4.5156  43.8726
 U4N  C37  C  CR16  0  -0.244   7.8808   -3.8808  43.1196
 U4N  C38  C  CR16  0  -0.307   8.2112   -2.9782  42.1466
 U4N  C39  C  CR66  0   0.107   9.5624   -2.6629  41.8759
 U4N  F1   F  F     0  -0.297   5.9879   -0.8551  40.0586
 U4N  F3   F  F     0  -0.298   4.7480   -2.3614  39.1514
 U4N  F4   F  F     0  -0.292   5.5212   -0.7438  37.9658
 U4N  S6   S  S     0   1.335   8.5917   -1.5589  38.5320
 U4N  O7   O  OS    0  -0.630   9.5620   -2.5464  38.1030
 U4N  O8   O  OS    0  -0.636   8.3622   -0.3527  37.7610
 U4N  N9   N  NC1   0  -0.854   8.9419   -1.1119  40.0781
 U4N  C10  C  CR6   0   0.246   9.9470   -1.7546  40.8516
 U4N  C13  C  CR6   0   0.341  11.9197   -2.8946  42.4495
 U4N  N16  N  N     0  -0.426  12.4493   -1.8535  44.8024
 U4N  C20  C  CR6   0  -0.086  13.8564   -3.7066  45.3762
 U4N  N24  N  N     0  -0.458  15.9818   -7.2523  44.6323
 U4N  C25  C  CR16  0  -0.022  15.9574   -6.3148  43.7051
 U4N  C26  C  CR16  0  -0.395  15.2562   -5.1248  43.8338
 U4N  N27  N  NH1   0  -0.672  15.2821   -7.9543  46.6908
 U4N  C28  C  CH1   0  -0.044  14.6034   -7.8772  47.9648
 U4N  C29  C  CH2   0  -0.459  14.4042   -9.2847  48.5185
 U4N  N32  N  NH1   0  -0.597  14.6457   -6.9982  50.2333
 U4N  H1   H  HCH2  0   0.342   7.1420   -3.2363  39.3757
 U4N  H2   H  HCH2  0   0.355   6.8844   -2.9170  37.6573
 U4N  H3   H  HCR6  0   0.278  11.5493   -0.7680  39.8655
 U4N  H4   H  HCR6  0   0.279  13.3048   -1.7582  41.3061
 U4N  H5   H  HCR6  0   0.274  12.0535   -0.4567  46.2543
 U4N  H6   H  HCR6  0   0.273  13.3664   -1.6280  48.0185
 U4N  H7   H  HCR6  0   0.284  14.5266   -3.7518  47.4039
 U4N  H9   H  HCH2  0   0.233  13.7210  -10.2430  50.3272
 U4N  H10  H  HCH2  0   0.186  15.5374   -8.7666  51.0231
 U4N  H11  H  HCH2  0   0.231  14.0418   -8.2353  51.7926
 U4N  H12  H  HCH2  0   0.184  16.3888   -7.4396  49.0761
 U4N  H13  H  HCH2  0   0.242  15.4694   -6.0053  48.6017
 U4N  H14  H  HCR6  0   0.261  10.9611   -4.7092  44.2481
 U4N  H15  H  HCR6  0   0.264   8.6161   -5.2415  44.6279
 U4N  H16  H  HCR6  0   0.264   6.8408   -4.1090  43.3119
 U4N  H17  H  HCR6  0   0.253   7.4296   -2.4824  41.5905
 U4N  H18  H  HNC1  0   0.432   8.7696   -0.1306  40.2646
 U4N  H19  H  HCR6  0   0.269  16.5338   -6.5104  42.8067
 U4N  H20  H  HCR6  0   0.266  15.2887   -4.3753  43.0592
 U4N  H21  H  HNH1  0   0.389  15.8661   -8.7544  46.5052
 U4N  H22  H  HCH1  0   0.233  13.6232   -7.4168  47.8108
 U4N  H23  H  HCH2  0   0.244  13.7941   -9.8755  47.8315
 U4N  H24  H  HCH2  0   0.220  15.3801   -9.7803  48.5879
 U4N  H25  H  HNH1  0   0.352  15.1026   -6.3640  50.8746
 U4N  H8   H  HCH2  0   0.219  12.7369   -8.8773  49.8227

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
 U4N  F4   C2   single    1.332  0.020  1.332
 U4N  F3   C2   single    1.337  0.020  1.337
 U4N  C2   C5   single    1.512  0.020  1.512
 U4N  C2   F1   single    1.338  0.020  1.338
 U4N  C5   S6   single    1.804  0.020  1.804
 U4N  O8   S6   double    1.450  0.020  1.450
 U4N  O7   S6   double    1.449  0.020  1.449
 U4N  S6   N9   single    1.647  0.020  1.647
 U4N  N9   C10  single    1.422  0.020  1.422
 U4N  C10  C11  aromatic  1.368  0.020  1.368
 U4N  C10  C39  aromatic  1.422  0.020  1.422
 U4N  C38  C39  aromatic  1.414  0.020  1.414
 U4N  C38  C37  aromatic  1.368  0.020  1.368
 U4N  C11  C12  aromatic  1.406  0.020  1.406
 U4N  C39  C34  aromatic  1.421  0.020  1.421
 U4N  C37  C36  aromatic  1.408  0.020  1.408
 U4N  C12  C13  aromatic  1.363  0.020  1.363
 U4N  C34  C13  aromatic  1.417  0.020  1.417
 U4N  C34  C35  aromatic  1.414  0.020  1.414
 U4N  C36  C35  aromatic  1.367  0.020  1.367
 U4N  C13  O14  single    1.373  0.020  1.373
 U4N  C25  C26  aromatic  1.387  0.020  1.387
 U4N  C25  N24  aromatic  1.319  0.020  1.319
 U4N  O14  C15  single    1.354  0.020  1.354
 U4N  C26  C21  aromatic  1.390  0.020  1.390
 U4N  N24  C23  aromatic  1.343  0.020  1.343
 U4N  C15  N16  aromatic  1.311  0.020  1.311
 U4N  C15  C20  aromatic  1.402  0.020  1.402
 U4N  C21  C20  single    1.477  0.020  1.477
 U4N  C21  N22  aromatic  1.328  0.020  1.328
 U4N  N16  C17  aromatic  1.329  0.020  1.329
 U4N  C20  C19  aromatic  1.389  0.020  1.389
 U4N  C23  N22  aromatic  1.334  0.020  1.334
 U4N  C23  N27  single    1.345  0.020  1.345
 U4N  N27  C28  single    1.446  0.020  1.446
 U4N  C17  C18  aromatic  1.381  0.020  1.381
 U4N  C19  C18  aromatic  1.387  0.020  1.387
 U4N  C33  C28  single    1.530  0.020  1.530
 U4N  C33  N32  single    1.450  0.020  1.450
 U4N  C28  C29  single    1.526  0.020  1.526
 U4N  C29  C30  single    1.525  0.020  1.525
 U4N  N32  C31  single    1.452  0.020  1.452
 U4N  C31  C30  single    1.521  0.020  1.521
 U4N  C5   H1   single    0.970  0.020  1.090
 U4N  C5   H2   single    0.970  0.020  1.090
 U4N  C11  H3   single    0.930  0.020  1.080
 U4N  C12  H4   single    0.930  0.020  1.080
 U4N  C17  H5   single    0.930  0.020  1.080
 U4N  C18  H6   single    0.930  0.020  1.080
 U4N  C19  H7   single    0.930  0.020  1.080
 U4N  C30  H8   single    0.970  0.020  1.090
 U4N  C30  H9   single    0.970  0.020  1.090
 U4N  C31  H10  single    0.970  0.020  1.090
 U4N  C31  H11  single    0.970  0.020  1.090
 U4N  C33  H12  single    0.970  0.020  1.090
 U4N  C33  H13  single    0.970  0.020  1.090
 U4N  C35  H14  single    0.930  0.020  1.080
 U4N  C36  H15  single    0.930  0.020  1.080
 U4N  C37  H16  single    0.930  0.020  1.080
 U4N  C38  H17  single    0.930  0.020  1.080
 U4N  N9   H18  single    0.890  0.020  1.040
 U4N  C25  H19  single    0.930  0.020  1.080
 U4N  C26  H20  single    0.930  0.020  1.080
 U4N  N27  H21  single    0.860  0.020  1.020
 U4N  C28  H22  single    0.970  0.020  1.090
 U4N  C29  H23  single    0.970  0.020  1.090
 U4N  C29  H24  single    0.970  0.020  1.090
 U4N  N32  H25  single    0.890  0.020  1.040

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
 U4N  F4   C2   F3   107.26  3.000
 U4N  F3   C2   F1   107.11  3.000
 U4N  F4   C2   F1   107.04  3.000
 U4N  F1   C2   C5   112.67  3.000
 U4N  F3   C2   C5   110.01  3.000
 U4N  F4   C2   C5   112.45  3.000
 U4N  H2   C5   H1   107.99  3.000
 U4N  H2   C5   S6   105.85  3.000
 U4N  H1   C5   S6   107.50  3.000
 U4N  H2   C5   C2   109.34  3.000
 U4N  H1   C5   C2   110.69  3.000
 U4N  S6   C5   C2   115.16  3.000
 U4N  H3   C11  C10  119.77  3.000
 U4N  H3   C11  C12  119.28  3.000
 U4N  C10  C11  C12  120.93  3.000
 U4N  H4   C12  C13  120.30  3.000
 U4N  H4   C12  C11  120.08  3.000
 U4N  C13  C12  C11  119.61  3.000
 U4N  C13  O14  C15  117.99  3.000
 U4N  C20  C15  N16  124.08  3.000
 U4N  C20  C15  O14  117.84  3.000
 U4N  N16  C15  O14  118.05  3.000
 U4N  H5   C17  N16  116.26  3.000
 U4N  H5   C17  C18  120.88  3.000
 U4N  N16  C17  C18  122.86  3.000
 U4N  H6   C18  C19  121.40  3.000
 U4N  H6   C18  C17  120.86  3.000
 U4N  C19  C18  C17  117.74  3.000
 U4N  H7   C19  C20  119.07  3.000
 U4N  H7   C19  C18  120.37  3.000
 U4N  C20  C19  C18  120.56  3.000
 U4N  C26  C21  C20  123.00  3.000
 U4N  C20  C21  N22  115.30  3.000
 U4N  C26  C21  N22  121.57  3.000
 U4N  C23  N22  C21  117.74  3.000
 U4N  N27  C23  N24  116.46  3.000
 U4N  N27  C23  N22  118.34  3.000
 U4N  N24  C23  N22  125.20  3.000
 U4N  H9   C30  H8   107.06  3.000
 U4N  H9   C30  C29  110.00  3.000
 U4N  H8   C30  C29  109.70  3.000
 U4N  H9   C30  C31  109.94  3.000
 U4N  H8   C30  C31  109.22  3.000
 U4N  C29  C30  C31  110.85  3.000
 U4N  H11  C31  H10  106.95  3.000
 U4N  H11  C31  N32  108.87  3.000
 U4N  H10  C31  N32  112.41  3.000
 U4N  H11  C31  C30  110.18  3.000
 U4N  H10  C31  C30  108.84  3.000
 U4N  N32  C31  C30  109.54  3.000
 U4N  H13  C33  H12  107.32  3.000
 U4N  H13  C33  N32  109.02  3.000
 U4N  H12  C33  N32  113.03  3.000
 U4N  H13  C33  C28  109.73  3.000
 U4N  H12  C33  C28  108.23  3.000
 U4N  N32  C33  C28  109.46  3.000
 U4N  C13  C34  C39  118.39  3.000
 U4N  C13  C34  C35  122.28  3.000
 U4N  C39  C34  C35  119.33  3.000
 U4N  H14  C35  C36  119.19  3.000
 U4N  H14  C35  C34  120.24  3.000
 U4N  C36  C35  C34  120.56  3.000
 U4N  H15  C36  C37  119.84  3.000
 U4N  H15  C36  C35  119.91  3.000
 U4N  C37  C36  C35  120.25  3.000
 U4N  H16  C37  C38  119.86  3.000
 U4N  H16  C37  C36  119.77  3.000
 U4N  C38  C37  C36  120.37  3.000
 U4N  H17  C38  C39  119.39  3.000
 U4N  H17  C38  C37  119.64  3.000
 U4N  C39  C38  C37  120.96  3.000
 U4N  C10  C39  C38  122.61  3.000
 U4N  C38  C39  C34  118.46  3.000
 U4N  C10  C39  C34  118.93  3.000
 U4N  N9   S6   O8   107.88  3.000
 U4N  N9   S6   O7   108.69  3.000
 U4N  O8   S6   O7   121.02  3.000
 U4N  N9   S6   C5   105.40  3.000
 U4N  O7   S6   C5   105.28  3.000
 U4N  O8   S6   C5   107.53  3.000
 U4N  H18  N9   C10  117.24  3.000
 U4N  H18  N9   S6   113.54  3.000
 U4N  C10  N9   S6   122.57  3.000
 U4N  N9   C10  C39  119.30  3.000
 U4N  C39  C10  C11  120.37  3.000
 U4N  N9   C10  C11  120.28  3.000
 U4N  C34  C13  O14  118.84  3.000
 U4N  O14  C13  C12  119.46  3.000
 U4N  C34  C13  C12  121.68  3.000
 U4N  C17  N16  C15  118.76  3.000
 U4N  C21  C20  C19  119.41  3.000
 U4N  C19  C20  C15  115.98  3.000
 U4N  C21  C20  C15  124.61  3.000
 U4N  C25  N24  C23  116.02  3.000
 U4N  H19  C25  C26  120.00  3.000
 U4N  H19  C25  N24  116.37  3.000
 U4N  C26  C25  N24  123.64  3.000
 U4N  H20  C26  C25  120.95  3.000
 U4N  H20  C26  C21  123.17  3.000
 U4N  C25  C26  C21  115.83  3.000
 U4N  H21  N27  C28  118.48  3.000
 U4N  H21  N27  C23  115.97  3.000
 U4N  C28  N27  C23  125.39  3.000
 U4N  H22  C28  C29  108.81  3.000
 U4N  H22  C28  N27  108.61  3.000
 U4N  C29  C28  N27  109.38  3.000
 U4N  H22  C28  C33  107.96  3.000
 U4N  C29  C28  C33  109.81  3.000
 U4N  N27  C28  C33  112.20  3.000
 U4N  H24  C29  H23  107.01  3.000
 U4N  H24  C29  C28  108.89  3.000
 U4N  H23  C29  C28  110.10  3.000
 U4N  H24  C29  C30  109.19  3.000
 U4N  H23  C29  C30  110.71  3.000
 U4N  C28  C29  C30  110.85  3.000
 U4N  H25  N32  C33  109.58  3.000
 U4N  H25  N32  C31  109.91  3.000
 U4N  C33  N32  C31  111.81  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
 U4N  CONST_01  C38  C39  C10  C11   180.00   0.0  0
 U4N  CONST_02  C34  C39  C10  C11     0.00   0.0  0
 U4N  CONST_03  C34  C13  C12  C11     0.00   0.0  0
 U4N  CONST_04  C39  C10  C11  C12     0.00   0.0  0
 U4N  CONST_05  C39  C34  C13  C12     0.00   0.0  0
 U4N  CONST_06  C35  C34  C13  C12   180.00   0.0  0
 U4N  CONST_07  C18  C17  N16  C15     0.00   0.0  0
 U4N  CONST_10  C18  C19  C20  C15     0.00   0.0  0
 U4N  CONST_11  C20  C15  N16  C17     0.00   0.0  0
 U4N  CONST_12  C20  C19  C18  C17     0.00   0.0  0
 U4N  CONST_13  C21  C20  C19  C18   180.00   0.0  0
 U4N  CONST_14  N16  C15  C20  C19     0.00   0.0  0
 U4N  CONST_17  N16  C17  C18  C19     0.00   0.0  0
 U4N  CONST_18  N24  C25  C26  C21     0.00   0.0  0
 U4N  CONST_19  N16  C15  C20  C21   180.00   0.0  0
 U4N  CONST_20  N24  C23  N22  C21     0.00   0.0  0
 U4N  CONST_21  C25  C26  C21  N22     0.00   0.0  0
 U4N  CONST_22  C25  N24  C23  N22     0.00   0.0  0
 U4N  CONST_23  C26  C25  N24  C23     0.00   0.0  0
 U4N  CONST_24  C26  C21  N22  C23     0.00   0.0  0
 U4N  CONST_25  C20  C21  N22  C23   180.00   0.0  0
 U4N  CONST_26  C37  C38  C39  C34     0.00   0.0  0
 U4N  CONST_27  C37  C36  C35  C34     0.00   0.0  0
 U4N  CONST_28  C10  C39  C34  C35   180.00   0.0  0
 U4N  CONST_29  C38  C39  C34  C35     0.00   0.0  0
 U4N  CONST_30  C38  C37  C36  C35     0.00   0.0  0
 U4N  CONST_31  C39  C38  C37  C36     0.00   0.0  0
 U4N  CONST_32  C39  C34  C35  C36     0.00   0.0  0
 U4N  CONST_33  C13  C34  C35  C36   180.00   0.0  0
 U4N  CONST_34  C10  C39  C38  C37   180.00   0.0  0
 U4N  CONST_35  C13  C34  C39  C38   180.00   0.0  0
 U4N  CONST_36  C13  C12  C11  C10     0.00   0.0  0
 U4N  CONST_37  C13  C34  C39  C10     0.00   0.0  0
 U4N  CONST_38  C25  C26  C21  C20   180.00   0.0  0
 U4N  CONST_39  O14  C13  C12  C11   180.00   0.0  0
 U4N  CONST_40  N9   C10  C11  C12   180.00   0.0  0
 U4N  CONST_41  C39  C34  C13  O14   180.00   0.0  0
 U4N  CONST_42  C35  C34  C13  O14     0.00   0.0  0
 U4N  CONST_43  C17  N16  C15  O14   180.00   0.0  0
 U4N  CONST_44  C21  C20  C15  O14     0.00   0.0  0
 U4N  CONST_45  C19  C20  C15  O14   180.00   0.0  0
 U4N  CONST_46  N27  C23  N22  C21   180.00   0.0  0
 U4N  CONST_47  N9   C10  C39  C34   180.00   0.0  0
 U4N  CONST_48  N9   C10  C39  C38     0.00   0.0  0
 U4N  CONST_49  N27  C23  N24  C25   180.00   0.0  0
 U4N  CONST_50  C28  N27  C23  N22     0.00   0.0  0
 U4N  CONST_51  C28  N27  C23  N24   180.00   0.0  0
 U4N  CONST_52  H5   C17  N16  C15   180.00   0.0  0
 U4N  CONST_53  H7   C19  C20  C15   180.00   0.0  0
 U4N  CONST_54  H7   C19  C18  C17   180.00   0.0  0
 U4N  CONST_55  H5   C17  C18  C19   180.00   0.0  0
 U4N  CONST_56  H19  C25  C26  C21   180.00   0.0  0
 U4N  CONST_57  H7   C19  C20  C21     0.00   0.0  0
 U4N  CONST_58  H20  C26  C21  N22   180.00   0.0  0
 U4N  CONST_59  H19  C25  N24  C23   180.00   0.0  0
 U4N  CONST_60  H17  C38  C39  C34   180.00   0.0  0
 U4N  CONST_61  H4   C12  C13  C34   180.00   0.0  0
 U4N  CONST_62  H15  C36  C35  C34   180.00   0.0  0
 U4N  CONST_63  H16  C37  C36  C35   180.00   0.0  0
 U4N  CONST_64  H17  C38  C37  C36   180.00   0.0  0
 U4N  CONST_65  H14  C35  C36  C37   180.00   0.0  0
 U4N  CONST_66  H15  C36  C37  C38   180.00   0.0  0
 U4N  CONST_67  H3   C11  C10  C39   180.00   0.0  0
 U4N  CONST_68  H16  C37  C38  C39   180.00   0.0  0
 U4N  CONST_69  H14  C35  C34  C39   180.00   0.0  0
 U4N  CONST_70  H4   C12  C11  C10   180.00   0.0  0
 U4N  CONST_71  H17  C38  C39  C10     0.00   0.0  0
 U4N  CONST_72  H3   C11  C12  C13   180.00   0.0  0
 U4N  CONST_73  H14  C35  C34  C13     0.00   0.0  0
 U4N  CONST_74  H6   C18  C17  N16   180.00   0.0  0
 U4N  CONST_75  H20  C26  C21  C20     0.00   0.0  0
 U4N  CONST_76  H6   C18  C19  C20   180.00   0.0  0
 U4N  CONST_77  H20  C26  C25  N24   180.00   0.0  0
 U4N  CONST_81  H21  N27  C23  N22   180.00   0.0  0
 U4N  CONST_83  H21  N27  C23  N24     0.00   0.0  0
 U4N  Var_01    C33  N32  C31  C30   -62.38  30.0  1
 U4N  Var_02    C28  C33  N32  C31    63.38  30.0  1
 U4N  Var_03    C28  C29  C30  C31   -52.60  30.0  1
 U4N  Var_04    N32  C31  C30  C29    56.06  30.0  1
 U4N  Var_05    C15  O14  C13  C12   103.74  30.0  2
 U4N  Var_06    C34  C13  O14  C15   -77.97  30.0  1
 U4N  Var_07    N16  C15  O14  C13   -11.60  30.0  2
 U4N  Var_08    C20  C15  O14  C13   166.88  30.0  2
 U4N  Var_09    H25  N32  C31  C30   175.69  30.0  1
 U4N  Var_10    H12  C33  N32  C31   -57.33  30.0  1
 U4N  Var_11    H13  C33  N32  C31  -176.58  30.0  1
 U4N  Var_12    H23  C29  C30  C31  -175.09  30.0  1
 U4N  Var_13    H24  C29  C30  C31    67.35  30.0  1
 U4N  Var_14    H10  C31  N32  C33    58.76  30.0  1
 U4N  Var_15    H11  C31  N32  C33   177.08  30.0  1
 U4N  Var_16    H25  N32  C33  C28  -174.50  30.0  1
 U4N  Var_17    H8   C30  C29  C28    68.10  30.0  1
 U4N  Var_18    H9   C30  C29  C28  -174.40  30.0  1
 U4N  Var_19    H10  C31  C30  C29   -67.20  30.0  1
 U4N  Var_20    H11  C31  C30  C29   175.81  30.0  1
 U4N  Var_21    H8   C30  C31  N32   -64.92  30.0  1
 U4N  Var_22    H9   C30  C31  N32   177.89  30.0  1
 U4N  Var_23    C10  N9   S6   C5    105.61  30.0  3
 U4N  Var_24    C10  N9   S6   O7     -6.83  30.0  3
 U4N  Var_25    C10  N9   S6   O8   -139.73  30.0  3
 U4N  Var_26    O8   S6   C5   C2    -44.69  30.0  3
 U4N  Var_27    O7   S6   C5   C2   -174.97  30.0  3
 U4N  Var_28    N9   S6   C5   C2     70.21  30.0  3
 U4N  Var_29    S6   C5   C2   F1    -53.59  30.0  3
 U4N  Var_30    S6   C5   C2   F3   -173.03  30.0  3
 U4N  Var_31    S6   C5   C2   F4     67.48  30.0  3
 U4N  Var_32    H18  N9   S6   C5   -103.86  30.0  3
 U4N  Var_33    H1   C5   C2   F1     68.58  30.0  3
 U4N  Var_34    H2   C5   C2   F1   -172.58  30.0  3
 U4N  Var_35    H1   C5   C2   F3    -50.86  30.0  3
 U4N  Var_36    H2   C5   C2   F3     67.99  30.0  3
 U4N  Var_37    H1   C5   C2   F4   -170.35  30.0  3
 U4N  Var_38    H2   C5   C2   F4    -51.50  30.0  3
 U4N  Var_39    H1   C5   S6   O7     61.16  30.0  2
 U4N  Var_40    H2   C5   S6   O7    -54.06  30.0  2
 U4N  Var_41    H18  N9   S6   O7    143.70  30.0  3
 U4N  Var_42    H1   C5   S6   O8   -168.56  30.0  2
 U4N  Var_43    H2   C5   S6   O8     76.22  30.0  2
 U4N  Var_44    H18  N9   S6   O8     10.80  30.0  3
 U4N  Var_45    H1   C5   S6   N9    -53.66  30.0  2
 U4N  Var_46    H2   C5   S6   N9   -168.88  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
 U4N  chir_01  C28  N27  C33  C29  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
 U4N  plan-1  O14  0.020
 U4N  plan-1  C15  0.020
 U4N  plan-1  C17  0.020
 U4N  plan-1  C18  0.020
 U4N  plan-1  C19  0.020
 U4N  plan-1  C21  0.020
 U4N  plan-1  N16  0.020
 U4N  plan-1  C20  0.020
 U4N  plan-1  H5   0.020
 U4N  plan-1  H6   0.020
 U4N  plan-1  H7   0.020
 U4N  plan-2  C21  0.020
 U4N  plan-2  N22  0.020
 U4N  plan-2  C23  0.020
 U4N  plan-2  C20  0.020
 U4N  plan-2  N24  0.020
 U4N  plan-2  C25  0.020
 U4N  plan-2  C26  0.020
 U4N  plan-2  N27  0.020
 U4N  plan-2  H19  0.020
 U4N  plan-2  H20  0.020
 U4N  plan-3  C11  0.020
 U4N  plan-3  C12  0.020
 U4N  plan-3  O14  0.020
 U4N  plan-3  C34  0.020
 U4N  plan-3  C35  0.020
 U4N  plan-3  C36  0.020
 U4N  plan-3  C37  0.020
 U4N  plan-3  C38  0.020
 U4N  plan-3  C39  0.020
 U4N  plan-3  N9   0.020
 U4N  plan-3  C10  0.020
 U4N  plan-3  C13  0.020
 U4N  plan-3  H3   0.020
 U4N  plan-3  H4   0.020
 U4N  plan-3  H14  0.020
 U4N  plan-3  H15  0.020
 U4N  plan-3  H16  0.020
 U4N  plan-3  H17  0.020
 U4N  plan-4  S6   0.020
 U4N  plan-4  N9   0.020
 U4N  plan-4  C10  0.020
 U4N  plan-4  H18  0.020
 U4N  plan-5  C23  0.020
 U4N  plan-5  N27  0.020
 U4N  plan-5  C28  0.020
 U4N  plan-5  H21  0.020

