# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Mon Aug  1 17:25:58 2022
#   Inital geometry file: a 187 line input string
#   Ligand name: (1R,2S,5S)-N-[(2S,3R)-4-amino-1-cyclobutyl-3-hydroxy-4-oxobutan-2-yl]-3-[N-(tert-butylcarbamoyl)-3-methyl-L-valyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CC(C)(C)NC(=O)N[C@H](C(=O)N1C[C@H]2[C@@H]([C@H]1C(=O)N[C@@H](CC3CCC3)[C@@H](O)C(N)=O)C2(C)C)C(C)(C)C
#
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
 U5G  U5G  "boceprevir (bound form)"  ligand  84  37  .  2022-09-22  2023-02-15
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as OK (reasonable std)
;

data_comp_U5G
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
 U5G  C28  C  C     0   0.756  12.1142  -21.9217  22.8516
 U5G  N29  N  NH1   0  -0.698  12.5932  -20.9676  22.0217
 U5G  O34  O  O     0  -0.531  12.8005  -22.5280  23.6684
 U5G  C30  C  CT    0   0.107  13.9875  -20.5288  21.9278
 U5G  C31  C  CH3   0  -0.645  14.8978  -21.6809  21.4987
 U5G  C32  C  CH3   0  -0.680  14.0106  -19.4441  20.8514
 U5G  C33  C  CH3   0  -0.642  14.4706  -19.9286  23.2488
 U5G  N27  N  NH1   0  -0.682  10.7654  -22.1457  22.7324
 U5G  C22  C  CH1   0  -0.154  10.1541  -23.2764  23.3852
 U5G  C23  C  CT    0  -0.100   8.6419  -23.0320  23.6449
 U5G  C24  C  CH3   0  -0.672   8.0273  -24.3078  24.2214
 U5G  C25  C  CH3   0  -0.672   7.8724  -22.6292  22.3860
 U5G  C26  C  CH3   0  -0.640   8.5251  -21.9134  24.6832
 U5G  C21  C  C     0   0.570  10.4083  -24.5389  22.5585
 U5G  O35  O  O     0  -0.495  10.1327  -24.5557  21.3634
 U5G  N20  N  NT    0  -0.470  10.9441  -25.6147  23.1622
 U5G  C19  C  CH2   0  -0.289  11.3691  -25.7370  24.5552
 U5G  C13  C  CH1   0  -0.198  11.1439  -26.8359  22.3977
 U5G  C14  C  CH1   0  -0.271  12.0501  -27.6811  23.2635
 U5G  C15  C  CH1   0  -0.261  12.1884  -27.0011  24.5931
 U5G  C16  C  CT    0  -0.002  13.3822  -27.1292  23.6859
 U5G  C17  C  CH3   0  -0.697  14.0145  -25.9376  23.0034
 U5G  C18  C  CH3   0  -0.659  14.3954  -28.1769  24.0918
 U5G  C12  C  C     0   0.576   9.8082  -27.5594  22.2271
 U5G  O36  O  O     0  -0.465   9.1300  -27.8382  23.1997
 U5G  N11  N  NH1   0  -0.659   9.4933  -27.8906  20.9588
 U5G  C05  C  CH1   0  -0.138   8.2512  -28.5307  20.5678
 U5G  C06  C  CH2   0  -0.441   7.3402  -27.5512  19.8298
 U5G  C07  C  C     0  -0.242   6.8769  -26.4197  20.7227
 U5G  C10  C  C     0  -0.442   5.9477  -26.7578  21.9052
 U5G  C08  C  C     0  -0.434   5.7897  -25.4567  20.2038
 U5G  C09  C  C     0  -0.460   5.1797  -25.4548  21.6184
 U5G  O04  O  OH1   0  -0.666   9.5372  -30.5906  20.4145
 U5G  C03  C  CH1   0  -0.030   8.6032  -29.7891  19.7409
 U5G  C02  C  C     0   0.483   7.3508  -30.6225  19.4888
 U5G  N37  N  NH2   0  -0.787   7.0549  -31.4996  20.4531
 U5G  H1   H  HNH1  0   0.391  11.9395  -20.5067  21.4091
 U5G  H2   H  HCH3  0   0.242  14.9234  -22.4752  22.2428
 U5G  H3   H  HCH3  0   0.223  14.5614  -22.1084  20.5522
 U5G  H4   H  HCH3  0   0.221  15.9178  -21.3188  21.3584
 U5G  H5   H  HCH3  0   0.240  15.0248  -19.0708  20.7130
 U5G  H6   H  HCH3  0   0.236  13.6624  -19.8289  19.8906
 U5G  H7   H  HCH3  0   0.236  13.3794  -18.5976  21.1303
 U5G  H8   H  HCH3  0   0.238  14.4853  -20.6685  24.0464
 U5G  H9   H  HCH3  0   0.221  15.4837  -19.5391  23.1347
 U5G  H10  H  HCH3  0   0.223  13.8286  -19.1012  23.5565
 U5G  H11  H  HNH1  0   0.389  10.3186  -21.8347  21.8840
 U5G  H12  H  HCH1  0   0.269  10.6163  -23.3711  24.3666
 U5G  H13  H  HCH3  0   0.231   8.5540  -24.6335  25.1204
 U5G  H14  H  HCH3  0   0.238   6.9864  -24.1330  24.4983
 U5G  H15  H  HCH3  0   0.249   8.0355  -25.1331  23.5079
 U5G  H16  H  HCH3  0   0.232   6.8274  -22.4463  22.6430
 U5G  H17  H  HCH3  0   0.226   8.2470  -21.7031  21.9441
 U5G  H18  H  HCH3  0   0.247   7.8935  -23.4035  21.6210
 U5G  H19  H  HCH3  0   0.225   9.0170  -22.1923  25.6177
 U5G  H20  H  HCH3  0   0.232   8.9744  -20.9848  24.3305
 U5G  H21  H  HCH3  0   0.230   7.4768  -21.7108  24.9091
 U5G  H22  H  HCH2  0   0.261  11.9407  -24.8588  24.8574
 U5G  H23  H  HCH2  0   0.257  10.5104  -25.8305  25.2245
 U5G  H24  H  HCH1  0   0.279  11.5937  -26.6029  21.4281
 U5G  H25  H  HCH1  0   0.267  11.9418  -28.7574  23.1896
 U5G  H26  H  HCH1  0   0.263  12.1695  -27.5685  25.5160
 U5G  H27  H  HCH3  0   0.230  14.8773  -25.5973  23.5794
 U5G  H28  H  HCH3  0   0.228  14.3753  -26.2147  22.0107
 U5G  H29  H  HCH3  0   0.255  13.3540  -25.0811  22.8938
 U5G  H30  H  HCH3  0   0.228  13.9291  -29.0230  24.5988
 U5G  H31  H  HCH3  0   0.230  14.9252  -28.5636  23.2189
 U5G  H32  H  HCH3  0   0.230  15.1382  -27.7537  24.7709
 U5G  H33  H  HNH1  0   0.406  10.0355  -27.4608  20.2229
 U5G  H34  H  HCH1  0   0.273   7.7597  -28.8538  21.4887
 U5G  H35  H  HCH2  0   0.238   6.4636  -28.0836  19.4551
 U5G  H36  H  HCH2  0   0.233   7.8637  -27.1602  18.9501
 U5G  H37  H  H     0   0.248   7.7329  -25.8386  21.0779
 U5G  H38  H  H     0   0.219   5.3355  -27.6376  21.6877
 U5G  H39  H  H     0   0.229   6.4009  -26.8889  22.8874
 U5G  H40  H  H     0   0.224   6.1136  -24.5028  19.7843
 U5G  H41  H  H     0   0.220   5.1312  -25.9467  19.4822
 U5G  H42  H  H     0   0.228   5.5612  -24.6268  22.2178
 U5G  H43  H  H     0   0.226   4.0933  -25.4745  21.7055
 U5G  H44  H  HOH1  0   0.454  10.2496  -30.0179  20.7225
 U5G  H45  H  HCH1  0   0.238   8.9806  -29.4691  18.7596
 U5G  H46  H  HNH2  0   0.404   6.2415  -32.0876  20.3732
 U5G  H47  H  HNH2  0   0.409   7.6789  -31.6632  21.2247
 U5G  O01  O  O     0  -0.487   6.6658  -30.4489  18.4911

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
 U5G  O01  C02  double  1.223  0.020  1.223
 U5G  C06  C07  single  1.514  0.020  1.514
 U5G  C06  C05  single  1.528  0.020  1.528
 U5G  C08  C07  single  1.542  0.020  1.542
 U5G  C08  C09  single  1.541  0.020  1.541
 U5G  C02  C03  single  1.525  0.020  1.525
 U5G  C02  N37  single  1.337  0.020  1.337
 U5G  C03  C05  single  1.546  0.020  1.546
 U5G  C03  O04  single  1.403  0.020  1.403
 U5G  C07  C10  single  1.541  0.020  1.541
 U5G  C05  N11  single  1.451  0.020  1.451
 U5G  N11  C12  single  1.348  0.020  1.348
 U5G  O35  C21  double  1.227  0.020  1.227
 U5G  C09  C10  single  1.539  0.020  1.539
 U5G  C32  C30  single  1.528  0.020  1.528
 U5G  C12  C13  single  1.529  0.020  1.529
 U5G  C12  O36  double  1.218  0.020  1.218
 U5G  C13  N20  single  1.455  0.020  1.455
 U5G  C13  C14  single  1.512  0.020  1.512
 U5G  C25  C23  single  1.529  0.020  1.529
 U5G  C21  N20  single  1.345  0.020  1.345
 U5G  C21  C22  single  1.530  0.020  1.530
 U5G  N29  C30  single  1.465  0.020  1.465
 U5G  N29  C28  single  1.352  0.020  1.352
 U5G  N27  C28  single  1.372  0.020  1.372
 U5G  N27  C22  single  1.442  0.020  1.442
 U5G  C31  C30  single  1.530  0.020  1.530
 U5G  C17  C16  single  1.512  0.020  1.512
 U5G  C30  C33  single  1.529  0.020  1.529
 U5G  N20  C19  single  1.462  0.020  1.462
 U5G  C14  C16  single  1.503  0.020  1.503
 U5G  C14  C15  single  1.500  0.020  1.500
 U5G  C28  O34  double  1.227  0.020  1.227
 U5G  C22  C23  single  1.554  0.020  1.554
 U5G  C16  C18  single  1.513  0.020  1.513
 U5G  C16  C15  single  1.505  0.020  1.505
 U5G  C23  C24  single  1.529  0.020  1.529
 U5G  C23  C26  single  1.531  0.020  1.531
 U5G  C19  C15  single  1.507  0.020  1.507
 U5G  N29  H1   single  0.860  0.020  1.020
 U5G  C31  H2   single  0.970  0.020  1.090
 U5G  C31  H3   single  0.970  0.020  1.090
 U5G  C31  H4   single  0.970  0.020  1.090
 U5G  C32  H5   single  0.970  0.020  1.090
 U5G  C32  H6   single  0.970  0.020  1.090
 U5G  C32  H7   single  0.970  0.020  1.090
 U5G  C33  H8   single  0.970  0.020  1.090
 U5G  C33  H9   single  0.970  0.020  1.090
 U5G  C33  H10  single  0.970  0.020  1.090
 U5G  N27  H11  single  0.890  0.020  1.040
 U5G  C22  H12  single  0.970  0.020  1.090
 U5G  C24  H13  single  0.970  0.020  1.090
 U5G  C24  H14  single  0.970  0.020  1.090
 U5G  C24  H15  single  0.970  0.020  1.090
 U5G  C25  H16  single  0.970  0.020  1.090
 U5G  C25  H17  single  0.970  0.020  1.090
 U5G  C25  H18  single  0.970  0.020  1.090
 U5G  C26  H19  single  0.970  0.020  1.090
 U5G  C26  H20  single  0.970  0.020  1.090
 U5G  C26  H21  single  0.970  0.020  1.090
 U5G  C19  H22  single  0.970  0.020  1.090
 U5G  C19  H23  single  0.970  0.020  1.090
 U5G  C13  H24  single  0.970  0.020  1.090
 U5G  C14  H25  single  0.970  0.020  1.090
 U5G  C15  H26  single  0.970  0.020  1.090
 U5G  C17  H27  single  0.970  0.020  1.090
 U5G  C17  H28  single  0.970  0.020  1.090
 U5G  C17  H29  single  0.970  0.020  1.090
 U5G  C18  H30  single  0.970  0.020  1.090
 U5G  C18  H31  single  0.970  0.020  1.090
 U5G  C18  H32  single  0.970  0.020  1.090
 U5G  N11  H33  single  0.860  0.020  1.020
 U5G  C05  H34  single  0.970  0.020  1.090
 U5G  C06  H35  single  0.970  0.020  1.090
 U5G  C06  H36  single  0.970  0.020  1.090
 U5G  C07  H37  single  0.970  0.020  1.090
 U5G  C10  H38  single  0.970  0.020  1.090
 U5G  C10  H39  single  0.970  0.020  1.090
 U5G  C08  H40  single  0.970  0.020  1.090
 U5G  C08  H41  single  0.970  0.020  1.090
 U5G  C09  H42  single  0.970  0.020  1.090
 U5G  C09  H43  single  0.970  0.020  1.090
 U5G  O04  H44  single  0.850  0.020  0.980
 U5G  C03  H45  single  0.970  0.020  1.090
 U5G  N37  H46  single  0.860  0.020  1.020
 U5G  N37  H47  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
 U5G  N27  C28  O34  121.79  3.000
 U5G  O34  C28  N29  123.99  3.000
 U5G  N27  C28  N29  114.20  3.000
 U5G  H1   N29  C30  116.20  3.000
 U5G  H1   N29  C28  117.79  3.000
 U5G  C30  N29  C28  126.01  3.000
 U5G  C33  C30  C32  108.97  3.000
 U5G  C33  C30  C31  110.48  3.000
 U5G  C32  C30  C31  109.14  3.000
 U5G  C33  C30  N29  111.28  3.000
 U5G  C31  C30  N29  111.02  3.000
 U5G  C32  C30  N29  105.79  3.000
 U5G  H4   C31  H3   107.85  3.000
 U5G  H4   C31  H2   107.93  3.000
 U5G  H3   C31  H2   108.31  3.000
 U5G  H4   C31  C30  110.02  3.000
 U5G  H3   C31  C30  110.78  3.000
 U5G  H2   C31  C30  111.82  3.000
 U5G  H7   C32  H6   108.27  3.000
 U5G  H7   C32  H5   107.75  3.000
 U5G  H6   C32  H5   107.81  3.000
 U5G  H7   C32  C30  111.19  3.000
 U5G  H6   C32  C30  111.39  3.000
 U5G  H5   C32  C30  110.29  3.000
 U5G  H10  C33  H9   107.76  3.000
 U5G  H10  C33  H8   108.47  3.000
 U5G  H9   C33  H8   107.87  3.000
 U5G  H10  C33  C30  110.80  3.000
 U5G  H9   C33  C30  110.06  3.000
 U5G  H8   C33  C30  111.75  3.000
 U5G  H11  N27  C22  115.79  3.000
 U5G  H11  N27  C28  117.28  3.000
 U5G  C22  N27  C28  120.36  3.000
 U5G  H12  C22  C21  110.16  3.000
 U5G  H12  C22  C23  106.03  3.000
 U5G  C21  C22  C23  112.44  3.000
 U5G  H12  C22  N27  107.24  3.000
 U5G  C23  C22  N27  111.41  3.000
 U5G  C21  C22  N27  109.39  3.000
 U5G  C26  C23  C25  109.11  3.000
 U5G  C26  C23  C24  108.87  3.000
 U5G  C25  C23  C24  109.14  3.000
 U5G  C26  C23  C22  107.62  3.000
 U5G  C24  C23  C22  108.85  3.000
 U5G  C25  C23  C22  113.17  3.000
 U5G  H15  C24  H14  107.11  3.000
 U5G  H15  C24  H13  108.02  3.000
 U5G  H14  C24  H13  107.40  3.000
 U5G  H15  C24  C23  112.43  3.000
 U5G  H14  C24  C23  110.21  3.000
 U5G  H13  C24  C23  111.44  3.000
 U5G  H18  C25  H17  108.18  3.000
 U5G  H18  C25  H16  107.65  3.000
 U5G  H17  C25  H16  106.35  3.000
 U5G  H18  C25  C23  112.42  3.000
 U5G  H17  C25  C23  112.56  3.000
 U5G  H16  C25  C23  109.39  3.000
 U5G  H21  C26  H20  107.74  3.000
 U5G  H21  C26  H19  107.63  3.000
 U5G  H20  C26  H19  107.98  3.000
 U5G  H21  C26  C23  110.45  3.000
 U5G  H20  C26  C23  111.81  3.000
 U5G  H19  C26  C23  111.06  3.000
 U5G  N20  C21  O35  121.06  3.000
 U5G  N20  C21  C22  118.92  3.000
 U5G  O35  C21  C22  120.02  3.000
 U5G  C13  N20  C19  113.00  3.000
 U5G  C19  N20  C21  127.63  3.000
 U5G  C13  N20  C21  119.36  3.000
 U5G  H23  C19  H22  108.13  3.000
 U5G  H23  C19  C15  109.89  3.000
 U5G  H22  C19  C15  112.56  3.000
 U5G  H23  C19  N20  111.25  3.000
 U5G  H22  C19  N20  110.44  3.000
 U5G  C15  C19  N20  104.61  3.000
 U5G  H24  C13  C12  111.17  3.000
 U5G  H24  C13  C14  112.35  3.000
 U5G  C12  C13  C14  108.85  3.000
 U5G  H24  C13  N20  110.09  3.000
 U5G  C14  C13  N20  104.52  3.000
 U5G  C12  C13  N20  109.63  3.000
 U5G  H25  C14  C16  118.19  3.000
 U5G  H25  C14  C15  121.32  3.000
 U5G  C16  C14  C15   60.16  3.000
 U5G  H25  C14  C13  117.14  3.000
 U5G  C15  C14  C13  108.03  3.000
 U5G  C16  C14  C13  119.15  3.000
 U5G  H26  C15  C16  118.87  3.000
 U5G  H26  C15  C14  121.07  3.000
 U5G  C16  C15  C14   60.01  3.000
 U5G  H26  C15  C19  116.82  3.000
 U5G  C16  C15  C19  119.19  3.000
 U5G  C14  C15  C19  107.94  3.000
 U5G  C18  C16  C17  112.76  3.000
 U5G  C18  C16  C15  115.37  3.000
 U5G  C17  C16  C15  122.47  3.000
 U5G  C15  C16  C14   59.83  3.000
 U5G  C18  C16  C14  114.51  3.000
 U5G  C17  C16  C14  122.24  3.000
 U5G  H29  C17  H28  108.00  3.000
 U5G  H29  C17  H27  106.72  3.000
 U5G  H28  C17  H27  107.32  3.000
 U5G  H29  C17  C16  114.36  3.000
 U5G  H28  C17  C16  110.40  3.000
 U5G  H27  C17  C16  109.76  3.000
 U5G  H32  C18  H31  107.72  3.000
 U5G  H32  C18  H30  107.60  3.000
 U5G  H31  C18  H30  107.70  3.000
 U5G  H32  C18  C16  110.74  3.000
 U5G  H31  C18  C16  110.84  3.000
 U5G  H30  C18  C16  112.06  3.000
 U5G  N11  C12  O36  124.39  3.000
 U5G  O36  C12  C13  120.39  3.000
 U5G  N11  C12  C13  115.17  3.000
 U5G  H33  N11  C05  116.80  3.000
 U5G  H33  N11  C12  117.10  3.000
 U5G  C05  N11  C12  124.19  3.000
 U5G  H34  C05  C03  108.21  3.000
 U5G  H34  C05  C06  109.17  3.000
 U5G  C03  C05  C06  113.53  3.000
 U5G  H34  C05  N11  106.76  3.000
 U5G  C03  C05  N11  107.96  3.000
 U5G  C06  C05  N11  110.96  3.000
 U5G  H36  C06  H35  106.38  3.000
 U5G  H36  C06  C07  110.67  3.000
 U5G  H35  C06  C07  108.73  3.000
 U5G  H36  C06  C05  109.37  3.000
 U5G  H35  C06  C05  109.39  3.000
 U5G  C07  C06  C05  112.13  3.000
 U5G  H37  C07  C08  109.22  3.000
 U5G  H37  C07  C10  109.82  3.000
 U5G  C08  C07  C10   88.29  3.000
 U5G  H37  C07  C06  110.43  3.000
 U5G  C10  C07  C06  118.23  3.000
 U5G  C08  C07  C06  118.94  3.000
 U5G  H39  C10  H38  108.38  3.000
 U5G  H39  C10  C09  118.51  3.000
 U5G  H38  C10  C09  111.38  3.000
 U5G  H39  C10  C07  117.85  3.000
 U5G  H38  C10  C07  111.18  3.000
 U5G  C09  C10  C07   88.40  3.000
 U5G  H41  C08  H40  108.48  3.000
 U5G  H41  C08  C09  111.61  3.000
 U5G  H40  C08  C09  118.00  3.000
 U5G  H41  C08  C07  111.52  3.000
 U5G  H40  C08  C07  117.77  3.000
 U5G  C09  C08  C07   88.33  3.000
 U5G  H43  C09  H42  108.56  3.000
 U5G  H43  C09  C08  117.90  3.000
 U5G  H42  C09  C08  111.53  3.000
 U5G  H43  C09  C10  117.84  3.000
 U5G  H42  C09  C10  111.44  3.000
 U5G  C08  C09  C10   88.43  3.000
 U5G  H44  O04  C03  107.80  3.000
 U5G  H45  C03  C02  107.07  3.000
 U5G  H45  C03  O04  111.49  3.000
 U5G  C02  C03  O04  108.29  3.000
 U5G  H45  C03  C05  108.59  3.000
 U5G  O04  C03  C05  111.08  3.000
 U5G  C02  C03  C05  110.25  3.000
 U5G  N37  C02  O01  123.91  3.000
 U5G  N37  C02  C03  114.90  3.000
 U5G  O01  C02  C03  121.15  3.000
 U5G  H47  N37  H46  117.85  3.000
 U5G  H47  N37  C02  121.53  3.000
 U5G  H46  N37  C02  120.32  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
 U5G  CONST_01  C13  N20  C21  C22   180.00   0.0  0
 U5G  CONST_02  C19  N20  C21  C22     0.00   0.0  0
 U5G  CONST_03  C13  N20  C21  O35     0.00   0.0  0
 U5G  CONST_04  C19  N20  C21  O35   180.00   0.0  0
 U5G  CONST_05  C05  N11  C12  C13   180.00   0.0  0
 U5G  CONST_06  H33  N11  C12  C13     0.00   0.0  0
 U5G  CONST_07  C30  N29  C28  O34     0.00   0.0  0
 U5G  CONST_08  C22  N27  C28  O34     0.00   0.0  0
 U5G  CONST_09  C05  N11  C12  O36     0.00   0.0  0
 U5G  CONST_10  C22  N27  C28  N29   180.00   0.0  0
 U5G  CONST_11  N27  C28  N29  C30   180.00   0.0  0
 U5G  CONST_12  H1   N29  C28  O34   180.00   0.0  0
 U5G  CONST_14  H33  N11  C12  O36   180.00   0.0  0
 U5G  CONST_15  H46  N37  C02  C03   180.00   0.0  0
 U5G  CONST_16  H47  N37  C02  C03     0.00   0.0  0
 U5G  CONST_17  H46  N37  C02  O01     0.00   0.0  0
 U5G  CONST_18  H47  N37  C02  O01   180.00   0.0  0
 U5G  CONST_20  H1   N29  C28  N27     0.00   0.0  0
 U5G  Var_01    C14  C15  C19  N20    -8.07  30.0  1
 U5G  Var_02    C16  C15  C19  N20    57.03  30.0  1
 U5G  Var_03    C13  C14  C15  C19     0.07  30.0  1
 U5G  Var_04    C16  C14  C15  C19   113.89  30.0  1
 U5G  Var_05    C15  C19  N20  C13    13.97  30.0  1
 U5G  Var_06    C15  C16  C14  C13    95.09  30.0  1
 U5G  Var_07    C10  C09  C08  C07   -19.19  30.0  1
 U5G  Var_08    C15  C19  N20  C21  -166.41  30.0  1
 U5G  Var_09    C17  C16  C15  C19    16.32  30.0  1
 U5G  Var_10    C18  C16  C15  C19   160.33  30.0  1
 U5G  Var_11    C17  C16  C14  C13   -16.47  30.0  1
 U5G  Var_12    C18  C16  C14  C13  -158.68  30.0  1
 U5G  Var_13    C17  C16  C15  C14   111.19  30.0  1
 U5G  Var_14    C18  C16  C15  C14  -104.80  30.0  1
 U5G  Var_15    H26  C15  C19  N20  -148.55  30.0  1
 U5G  Var_16    H25  C14  C15  C19  -139.35  30.0  1
 U5G  Var_17    H22  C19  N20  C13   135.31  30.0  1
 U5G  Var_18    H23  C19  N20  C13  -104.62  30.0  1
 U5G  Var_19    H26  C15  C14  C13   138.54  30.0  1
 U5G  Var_20    H26  C15  C16  C14   111.24  30.0  1
 U5G  Var_21    H22  C19  C15  C14  -128.01  30.0  1
 U5G  Var_22    H23  C19  C15  C14   111.43  30.0  1
 U5G  Var_23    H25  C14  C16  C15  -111.86  30.0  1
 U5G  Var_24    H22  C19  C15  C16   -62.91  30.0  1
 U5G  Var_25    H23  C19  C15  C16   176.53  30.0  1
 U5G  Var_26    H42  C09  C08  C07    93.28  30.0  1
 U5G  Var_27    H43  C09  C08  C07  -140.13  30.0  1
 U5G  Var_28    H42  C09  C10  C07   -93.35  30.0  1
 U5G  Var_29    H43  C09  C10  C07   140.20  30.0  1
 U5G  Var_30    H40  C08  C09  C10  -140.02  30.0  1
 U5G  Var_31    H41  C08  C09  C10    93.34  30.0  1
 U5G  Var_32    H38  C10  C09  C08   -92.96  30.0  1
 U5G  Var_33    H39  C10  C09  C08   140.31  30.0  1
 U5G  Var_34    H22  C19  N20  C21   -45.07  30.0  1
 U5G  Var_35    H23  C19  N20  C21    75.00  30.0  1
 U5G  Var_36    H27  C17  C16  C14   169.66  30.0  3
 U5G  Var_37    H28  C17  C16  C14   -72.24  30.0  3
 U5G  Var_38    H29  C17  C16  C14    49.78  30.0  3
 U5G  Var_39    H30  C18  C16  C14   -35.22  30.0  3
 U5G  Var_40    H31  C18  C16  C14    85.13  30.0  3
 U5G  Var_41    H32  C18  C16  C14  -155.37  30.0  3
 U5G  Var_42    H27  C17  C16  C15    97.29  30.0  3
 U5G  Var_43    H28  C17  C16  C15  -144.60  30.0  3
 U5G  Var_44    H29  C17  C16  C15   -22.59  30.0  3
 U5G  Var_45    H30  C18  C16  C15    31.51  30.0  3
 U5G  Var_46    H31  C18  C16  C15   151.86  30.0  3
 U5G  Var_47    H32  C18  C16  C15   -88.65  30.0  3
 U5G  Var_48    H25  C14  C16  C17   136.58  30.0  1
 U5G  Var_49    H26  C15  C16  C17  -137.57  30.0  1
 U5G  Var_50    H25  C14  C16  C18    -5.63  30.0  1
 U5G  Var_51    H26  C15  C16  C18     6.44  30.0  1
 U5G  Var_52    H30  C18  C16  C17   178.99  30.0  3
 U5G  Var_53    H31  C18  C16  C17   -60.66  30.0  3
 U5G  Var_54    H32  C18  C16  C17    58.83  30.0  3
 U5G  Var_55    H27  C17  C16  C18   -47.55  30.0  3
 U5G  Var_56    H28  C17  C16  C18    70.55  30.0  3
 U5G  Var_57    H29  C17  C16  C18  -167.43  30.0  3
 U5G  Var_58    C32  C30  N29  C28   179.86  30.0  3
 U5G  Var_59    C31  C30  N29  C28    61.58  30.0  3
 U5G  Var_60    C33  C30  N29  C28   -61.92  30.0  3
 U5G  Var_61    H5   C32  C30  N29  -179.37  30.0  3
 U5G  Var_62    H6   C32  C30  N29   -59.70  30.0  3
 U5G  Var_63    H7   C32  C30  N29    61.17  30.0  3
 U5G  Var_64    H2   C31  C30  N29   -64.48  30.0  3
 U5G  Var_65    H3   C31  C30  N29    56.44  30.0  3
 U5G  Var_66    H4   C31  C30  N29   175.60  30.0  3
 U5G  Var_67    H8   C33  C30  N29    64.52  30.0  3
 U5G  Var_68    H9   C33  C30  N29  -175.66  30.0  3
 U5G  Var_69    H10  C33  C30  N29   -56.58  30.0  3
 U5G  Var_70    H5   C32  C30  C31   -59.84  30.0  3
 U5G  Var_71    H6   C32  C30  C31    59.83  30.0  3
 U5G  Var_72    H7   C32  C30  C31  -179.30  30.0  3
 U5G  Var_73    H1   N29  C30  C31  -118.66  30.0  3
 U5G  Var_74    H8   C33  C30  C31   -59.30  30.0  3
 U5G  Var_75    H9   C33  C30  C31    60.53  30.0  3
 U5G  Var_76    H10  C33  C30  C31   179.61  30.0  3
 U5G  Var_77    H1   N29  C30  C32    -0.38  30.0  3
 U5G  Var_78    H2   C31  C30  C32   179.28  30.0  3
 U5G  Var_79    H3   C31  C30  C32   -59.80  30.0  3
 U5G  Var_80    H4   C31  C30  C32    59.36  30.0  3
 U5G  Var_81    H8   C33  C30  C32  -179.20  30.0  3
 U5G  Var_82    H9   C33  C30  C32   -59.38  30.0  3
 U5G  Var_83    H10  C33  C30  C32    59.70  30.0  3
 U5G  Var_84    H5   C32  C30  C33    60.89  30.0  3
 U5G  Var_85    H6   C32  C30  C33  -179.44  30.0  3
 U5G  Var_86    H7   C32  C30  C33   -58.57  30.0  3
 U5G  Var_87    H1   N29  C30  C33   117.84  30.0  3
 U5G  Var_88    H2   C31  C30  C33    59.48  30.0  3
 U5G  Var_89    H3   C31  C30  C33  -179.60  30.0  3
 U5G  Var_90    H4   C31  C30  C33   -60.44  30.0  3
 U5G  Var_91    H16  C25  C23  C22  -178.42  30.0  3
 U5G  Var_92    H17  C25  C23  C22   -60.42  30.0  3
 U5G  Var_93    H18  C25  C23  C22    62.05  30.0  3
 U5G  Var_94    H13  C24  C23  C22    55.66  30.0  3
 U5G  Var_95    H14  C24  C23  C22   174.80  30.0  3
 U5G  Var_96    H15  C24  C23  C22   -65.78  30.0  3
 U5G  Var_97    H19  C26  C23  C22   -60.04  30.0  3
 U5G  Var_98    H20  C26  C23  C22    60.65  30.0  3
 U5G  Var_99    H21  C26  C23  C22  -179.38  30.0  3
 U5G  Var_100   H16  C25  C23  C24    60.22  30.0  3
 U5G  Var_101   H17  C25  C23  C24   178.21  30.0  3
 U5G  Var_102   H18  C25  C23  C24   -59.31  30.0  3
 U5G  Var_103   H19  C26  C23  C24    57.78  30.0  3
 U5G  Var_104   H20  C26  C23  C24   178.47  30.0  3
 U5G  Var_105   H21  C26  C23  C24   -61.56  30.0  3
 U5G  Var_106   H13  C24  C23  C25   179.62  30.0  3
 U5G  Var_107   H14  C24  C23  C25   -61.24  30.0  3
 U5G  Var_108   H15  C24  C23  C25    58.18  30.0  3
 U5G  Var_109   H19  C26  C23  C25   176.80  30.0  3
 U5G  Var_110   H20  C26  C23  C25   -62.51  30.0  3
 U5G  Var_111   H21  C26  C23  C25    57.46  30.0  3
 U5G  Var_112   H16  C25  C23  C26   -58.63  30.0  3
 U5G  Var_113   H17  C25  C23  C26    59.37  30.0  3
 U5G  Var_114   H18  C25  C23  C26  -178.16  30.0  3
 U5G  Var_115   H13  C24  C23  C26   -61.38  30.0  3
 U5G  Var_116   H14  C24  C23  C26    57.76  30.0  3
 U5G  Var_117   H15  C24  C23  C26   177.18  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
 U5G  chir_01  C22  C21  N27  C23  negativ
 U5G  chir_02  C13  N20  C12  C14  positiv
 U5G  chir_05  C05  C06  C03  N11  negativ
 U5G  chir_06  C07  C06  C08  C10  negativ
 U5G  chir_07  C03  O04  C02  C05  negativ
 U5G  chir_08  C14  C13  C16  C15  both
 U5G  chir_09  C15  C14  C16  C19  both

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
 U5G  plan-1  C28  0.020
 U5G  plan-1  N29  0.020
 U5G  plan-1  O34  0.020
 U5G  plan-1  C30  0.020
 U5G  plan-1  N27  0.020
 U5G  plan-1  C22  0.020
 U5G  plan-1  H1   0.020
 U5G  plan-1  H11  0.020
 U5G  plan-2  C22  0.020
 U5G  plan-2  C21  0.020
 U5G  plan-2  O35  0.020
 U5G  plan-2  N20  0.020
 U5G  plan-2  C19  0.020
 U5G  plan-2  C13  0.020
 U5G  plan-3  C13  0.020
 U5G  plan-3  C12  0.020
 U5G  plan-3  O36  0.020
 U5G  plan-3  N11  0.020
 U5G  plan-3  C05  0.020
 U5G  plan-3  H33  0.020
 U5G  plan-4  C03  0.020
 U5G  plan-4  C02  0.020
 U5G  plan-4  N37  0.020
 U5G  plan-4  H46  0.020
 U5G  plan-4  H47  0.020
 U5G  plan-4  O01  0.020

