# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Wed Aug  3 05:33:59 2022
#   Inital geometry file: a 175 line input string
#   Ligand name: (1~{S},2~{R},3~{R},4~{S},5~{S})-4-[[4-[4-[2,2-bis(fluoranyl)-4,6,10,12-tetramethyl-3-aza-1-azonia-2-boranuidatricyclo[7.3.0.0^{3,7}]dodeca-1(12),4,6,8,10-pentaen-8-yl]butyl]-1,2,3-triazol-1-yl]methyl]cyclohexane-1,2,3,5-tetrol
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: Cc1cc(C)c2n1[B-](F)(F)[N+]3=C(C)C=C(C)C3=C2CCCCc4cn(C[C@H]5[C@@H](O)C[C@H](O)[C@@H](O)[C@@H]5O)nn4
#
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
 UUH  UUH  "(1~{S},2~{R},3~{R},4~{S},5~{S})-4-[[4-[4-[2,2-bis(fluoranyl)-4,6,10,12-tetramethyl-3-aza-1-azonia-2-boranuidatricyclo[7.3.0.0^{3,7}]dodeca-1(12),4,6,8,10-pentaen-8-yl]butyl]-1,2,3-triazol-1-yl]methyl]cyclohexane-1,2,3,5-tetrol"
  ligand  74  38  .  2022-08-11  2022-08-11
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as OK (reasonable std)
;

data_comp_UUH
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
 UUH  C1   C  CH3    0  -0.792  20.5613   -0.1479  34.0252
 UUH  C2   C  CR5    0   0.046  19.6965    0.7887  33.2501
 UUH  C3   C  CR15   0  -0.402  19.1626    1.9473  33.7870
 UUH  C4   C  CR5    0   0.345  18.4140    2.5903  32.7971
 UUH  C5   C  CH3    0  -0.752  17.6656    3.8654  32.9455
 UUH  N1   N  NR5    1  -0.587  18.4664    1.8637  31.6754
 UUH  C6   C  CR5    0   0.314  19.2477    0.7371  31.9009
 UUH  C7   C  C      0   0.025  19.4485   -0.2062  30.8880
 UUH  C8   C  CH2    0  -0.614  20.2482   -1.4394  31.1680
 UUH  C9   C  CH2    0  -0.454  19.3542   -2.5884  31.6583
 UUH  C10  C  CH2    0  -0.445  20.1076   -3.9050  31.7978
 UUH  C11  C  CH2    0  -0.530  21.1885   -3.8849  32.8761
 UUH  C12  C  CR5    0   0.179  21.9192   -5.1794  32.9791
 UUH  C13  C  CR15   0  -0.089  21.4423   -6.4664  32.8996
 UUH  N2   N  NR5    0  -0.228  22.5271   -7.2391  33.0583
 UUH  C14  C  CH2    0  -0.335  22.6303   -8.6884  33.0457
 UUH  C15  C  CH1    0  -0.298  23.2301   -9.2976  31.7756
 UUH  C16  C  CH1    0   0.028  24.5412   -8.6403  31.3349
 UUH  O1   O  OH1    0  -0.692  25.4758   -8.5427  32.3877
 UUH  C17  C  CH1    0   0.048  25.1982   -9.4461  30.2150
 UUH  O2   O  OH1    0  -0.672  26.3974   -8.8400  29.8011
 UUH  C18  C  CH1    0   0.053  24.2579   -9.5421  29.0244
 UUH  O3   O  OH1    0  -0.670  24.8837  -10.3335  28.0383
 UUH  C19  C  CH2    0  -0.501  22.9223  -10.1439  29.4550
 UUH  C20  C  CH1    0   0.015  22.2591   -9.3791  30.5929
 UUH  O4   O  OH1    0  -0.670  21.8808   -8.0968  30.1249
 UUH  N3   N  N      0  -0.133  23.6041   -6.4959  33.2295
 UUH  N4   N  N      0  -0.304  23.2516   -5.2560  33.1787
 UUH  C21  C  CR5    0   0.318  18.8561   -0.0383  29.6311
 UUH  C22  C  CR5    0   0.043  18.8735   -0.8483  28.4618
 UUH  C23  C  CH3    0  -0.787  19.5693   -2.1379  28.1822
 UUH  C24  C  CR15   0  -0.402  18.0861   -0.1927  27.5307
 UUH  C25  C  CR5    0   0.345  17.6048    0.9852  28.1086
 UUH  C26  C  CH3    0  -0.752  16.7179    1.9875  27.4630
 UUH  N5   N  NR5    0  -0.587  18.0660    1.0717  29.3614
 UUH  B1   B  B     -1   0.699  17.8449    2.2548  30.3216
 UUH  F1   F  F      0  -0.369  18.4768    3.3974  29.8228
 UUH  F2   F  F      0  -0.370  16.4833    2.5078  30.4703
 UUH  H1   H  HCH3   0   0.267  20.6389    0.1945  35.0560
 UUH  H2   H  HCH3   0   0.258  20.1644   -1.1625  34.0477
 UUH  H3   H  HCH3   0   0.256  21.5748   -0.2027  33.6242
 UUH  H4   H  HCR5   0   0.258  19.2954    2.3040  34.7972
 UUH  H5   H  HCH3   0   0.263  17.8744    4.2993  33.9207
 UUH  H6   H  HCH3   0   0.262  17.9420    4.5935  32.1835
 UUH  H7   H  HCH3   0   0.263  16.5895    3.7072  32.8709
 UUH  H8   H  HCH2   0   0.281  20.7816   -1.7520  30.2726
 UUH  H9   H  HCH2   0   0.287  21.0193   -1.2226  31.9010
 UUH  H10  H  HCH2   0   0.246  18.8937   -2.3156  32.6120
 UUH  H11  H  HCH2   0   0.253  18.5288   -2.7238  30.9563
 UUH  H12  H  HCH2   0   0.243  19.3833   -4.6911  32.0269
 UUH  H13  H  HCH2   0   0.233  20.5562   -4.1721  30.8360
 UUH  H14  H  HCH2   0   0.253  21.9226   -3.1012  32.6773
 UUH  H15  H  HCH2   0   0.251  20.7305   -3.6359  33.8390
 UUH  H16  H  HCR5   0   0.311  20.4532   -6.8715  32.7629
 UUH  H18  H  HCH2   0   0.286  21.6279   -9.0824  33.2114
 UUH  H17  H  HCH2   0   0.292  23.2264   -8.9734  33.9117
 UUH  H19  H  HCH1   0   0.254  23.4514  -10.3342  32.0597
 UUH  H20  H  HCH1   0   0.214  24.3229   -7.6418  30.9326
 UUH  H21  H  HOH1   0   0.455  25.2497   -7.7430  32.8846
 UUH  H22  H  HCH1   0   0.193  25.3860  -10.4677  30.5902
 UUH  H23  H  HOH1   0   0.442  26.9077   -8.6507  30.5962
 UUH  H24  H  HCH1   0   0.201  24.0884   -8.5232  28.6455
 UUH  H25  H  HOH1   0   0.447  24.3136  -10.3507  27.2632
 UUH  H27  H  HCH2   0   0.247  22.2414  -10.1865  28.5998
 UUH  H26  H  HCH2   0   0.235  23.0880  -11.1753  29.7810
 UUH  H28  H  HCH1   0   0.241  21.3747   -9.9438  30.9116
 UUH  H29  H  HOH1   0   0.458  21.0333   -7.8582  30.5069
 UUH  H30  H  HCH3   0   0.256  20.6551   -2.0319  28.2081
 UUH  H31  H  HCH3   0   0.259  19.3036   -2.9247  28.8878
 UUH  H32  H  HCH3   0   0.266  19.3030   -2.4901  27.1868
 UUH  H33  H  HCR5   0   0.258  17.8742   -0.5254  26.5257
 UUH  H35  H  HCH3   0   0.263  15.7261    1.9924  27.9160
 UUH  H36  H  HCH3   0   0.262  17.1169    2.9983  27.5393
 UUH  H34  H  HCH3   0   0.263  16.6023    1.7475  26.4084

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
 UUH  C26  C25  single    1.486  0.020  1.486
 UUH  C24  C25  aromatic  1.397  0.020  1.397
 UUH  C24  C22  aromatic  1.384  0.020  1.384
 UUH  C25  N5   aromatic  1.338  0.020  1.338
 UUH  C23  C22  single    1.492  0.020  1.492
 UUH  C22  C21  aromatic  1.423  0.020  1.423
 UUH  O3   C18  single    1.411  0.020  1.411
 UUH  O2   C17  single    1.406  0.020  1.406
 UUH  N5   C21  aromatic  1.389  0.020  1.389
 UUH  N5   B1   single    1.540  0.020  1.540
 UUH  C18  C17  single    1.520  0.020  1.520
 UUH  C18  C19  single    1.527  0.020  1.527
 UUH  C21  C7   single    1.400  0.020  1.400
 UUH  C17  C16  single    1.528  0.020  1.528
 UUH  F2   B1   single    1.393  0.020  1.393
 UUH  F1   B1   single    1.398  0.020  1.398
 UUH  B1   N1   single    1.540  0.020  1.540
 UUH  O4   C20  single    1.416  0.020  1.416
 UUH  C19  C20  single    1.523  0.020  1.523
 UUH  C16  O1   single    1.411  0.020  1.411
 UUH  C16  C15  single    1.532  0.020  1.532
 UUH  C7   C8   single    1.496  0.020  1.496
 UUH  C7   C6   double    1.399  0.020  1.399
 UUH  C8   C9   single    1.536  0.020  1.536
 UUH  N4   N3   aromatic  1.290  0.020  1.290
 UUH  N4   C12  aromatic  1.349  0.020  1.349
 UUH  C10  C9   single    1.523  0.020  1.523
 UUH  C10  C11  single    1.527  0.020  1.527
 UUH  C20  C15  single    1.532  0.020  1.532
 UUH  N3   N2   aromatic  1.320  0.020  1.320
 UUH  C11  C12  single    1.490  0.020  1.490
 UUH  N1   C6   single    1.389  0.020  1.389
 UUH  N1   C4   double    1.337  0.020  1.337
 UUH  C12  C13  aromatic  1.375  0.020  1.375
 UUH  C6   C2   single    1.423  0.020  1.423
 UUH  C15  C14  single    1.531  0.020  1.531
 UUH  N2   C13  aromatic  1.341  0.020  1.341
 UUH  N2   C14  single    1.453  0.020  1.453
 UUH  C4   C5   single    1.486  0.020  1.486
 UUH  C4   C3   single    1.398  0.020  1.398
 UUH  C2   C3   double    1.384  0.020  1.384
 UUH  C2   C1   single    1.492  0.020  1.492
 UUH  C1   H1   single    0.970  0.020  1.090
 UUH  C1   H2   single    0.970  0.020  1.090
 UUH  C1   H3   single    0.970  0.020  1.090
 UUH  C3   H4   single    0.930  0.020  1.080
 UUH  C5   H5   single    0.970  0.020  1.090
 UUH  C5   H6   single    0.970  0.020  1.090
 UUH  C5   H7   single    0.970  0.020  1.090
 UUH  C8   H8   single    0.970  0.020  1.090
 UUH  C8   H9   single    0.970  0.020  1.090
 UUH  C9   H10  single    0.970  0.020  1.090
 UUH  C9   H11  single    0.970  0.020  1.090
 UUH  C10  H12  single    0.970  0.020  1.090
 UUH  C10  H13  single    0.970  0.020  1.090
 UUH  C11  H14  single    0.970  0.020  1.090
 UUH  C11  H15  single    0.970  0.020  1.090
 UUH  C13  H16  single    0.930  0.020  1.080
 UUH  C14  H18  single    0.970  0.020  1.090
 UUH  C14  H17  single    0.970  0.020  1.090
 UUH  C15  H19  single    0.970  0.020  1.090
 UUH  C16  H20  single    0.970  0.020  1.090
 UUH  O1   H21  single    0.850  0.020  0.980
 UUH  C17  H22  single    0.970  0.020  1.090
 UUH  O2   H23  single    0.850  0.020  0.980
 UUH  C18  H24  single    0.970  0.020  1.090
 UUH  O3   H25  single    0.850  0.020  0.980
 UUH  C19  H27  single    0.970  0.020  1.090
 UUH  C19  H26  single    0.970  0.020  1.090
 UUH  C20  H28  single    0.970  0.020  1.090
 UUH  O4   H29  single    0.850  0.020  0.980
 UUH  C23  H30  single    0.970  0.020  1.090
 UUH  C23  H31  single    0.970  0.020  1.090
 UUH  C23  H32  single    0.970  0.020  1.090
 UUH  C24  H33  single    0.930  0.020  1.080
 UUH  C26  H35  single    0.970  0.020  1.090
 UUH  C26  H36  single    0.970  0.020  1.090
 UUH  C26  H34  single    0.970  0.020  1.090

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
 UUH  H3   C1   H2   107.40  3.000
 UUH  H3   C1   H1   107.31  3.000
 UUH  H2   C1   H1   107.41  3.000
 UUH  H3   C1   C2   112.26  3.000
 UUH  H2   C1   C2   112.58  3.000
 UUH  H1   C1   C2   109.62  3.000
 UUH  C6   C2   C3   106.05  3.000
 UUH  C3   C2   C1   123.20  3.000
 UUH  C6   C2   C1   130.75  3.000
 UUH  H4   C3   C4   125.21  3.000
 UUH  H4   C3   C2   126.31  3.000
 UUH  C4   C3   C2   108.48  3.000
 UUH  N1   C4   C5   124.73  3.000
 UUH  C5   C4   C3   126.43  3.000
 UUH  N1   C4   C3   108.84  3.000
 UUH  H7   C5   H6   107.43  3.000
 UUH  H7   C5   H5   107.98  3.000
 UUH  H6   C5   H5   108.16  3.000
 UUH  H7   C5   C4   111.46  3.000
 UUH  H6   C5   C4   112.08  3.000
 UUH  H5   C5   C4   109.59  3.000
 UUH  B1   N1   C6   125.13  3.000
 UUH  C6   N1   C4   109.05  3.000
 UUH  B1   N1   C4   125.69  3.000
 UUH  C7   C6   N1   120.67  3.000
 UUH  N1   C6   C2   107.57  3.000
 UUH  C7   C6   C2   131.75  3.000
 UUH  C21  C7   C8   119.54  3.000
 UUH  C8   C7   C6   119.81  3.000
 UUH  C21  C7   C6   120.58  3.000
 UUH  H9   C8   H8   105.35  3.000
 UUH  H9   C8   C9   110.32  3.000
 UUH  H8   C8   C9   109.45  3.000
 UUH  H9   C8   C7   109.96  3.000
 UUH  H8   C8   C7   110.17  3.000
 UUH  C9   C8   C7   111.42  3.000
 UUH  H11  C9   H10  105.86  3.000
 UUH  H11  C9   C10  109.00  3.000
 UUH  H10  C9   C10  110.12  3.000
 UUH  H11  C9   C8   109.12  3.000
 UUH  H10  C9   C8   109.68  3.000
 UUH  C10  C9   C8   112.82  3.000
 UUH  H13  C10  H12  106.27  3.000
 UUH  H13  C10  C11  109.49  3.000
 UUH  H12  C10  C11  109.30  3.000
 UUH  H13  C10  C9   109.46  3.000
 UUH  H12  C10  C9   108.24  3.000
 UUH  C11  C10  C9   113.79  3.000
 UUH  H15  C11  H14  106.15  3.000
 UUH  H15  C11  C12  109.99  3.000
 UUH  H14  C11  C12  107.85  3.000
 UUH  H15  C11  C10  109.14  3.000
 UUH  H14  C11  C10  110.90  3.000
 UUH  C12  C11  C10  112.61  3.000
 UUH  N4   C12  C13  107.33  3.000
 UUH  C13  C12  C11  129.73  3.000
 UUH  N4   C12  C11  122.93  3.000
 UUH  H16  C13  N2   122.74  3.000
 UUH  H16  C13  C12  132.66  3.000
 UUH  N2   C13  C12  104.59  3.000
 UUH  N3   N2   C14  120.32  3.000
 UUH  C14  N2   C13  129.13  3.000
 UUH  N3   N2   C13  110.55  3.000
 UUH  H17  C14  H18  106.73  3.000
 UUH  H17  C14  C15  109.94  3.000
 UUH  H18  C14  C15  110.04  3.000
 UUH  H17  C14  N2   107.04  3.000
 UUH  H18  C14  N2   107.09  3.000
 UUH  C15  C14  N2   115.59  3.000
 UUH  H19  C15  C20  106.10  3.000
 UUH  H19  C15  C16  107.90  3.000
 UUH  C20  C15  C16  110.07  3.000
 UUH  H19  C15  C14  103.89  3.000
 UUH  C20  C15  C14  114.41  3.000
 UUH  C16  C15  C14  113.79  3.000
 UUH  H20  C16  C17  107.24  3.000
 UUH  H20  C16  O1   110.00  3.000
 UUH  C17  C16  O1   107.37  3.000
 UUH  H20  C16  C15  108.99  3.000
 UUH  O1   C16  C15  112.45  3.000
 UUH  C17  C16  C15  110.65  3.000
 UUH  H21  O1   C16  106.58  3.000
 UUH  H22  C17  C18  108.23  3.000
 UUH  H22  C17  O2   110.72  3.000
 UUH  C18  C17  O2   108.92  3.000
 UUH  H22  C17  C16  108.18  3.000
 UUH  C18  C17  C16  109.96  3.000
 UUH  O2   C17  C16  110.80  3.000
 UUH  H23  O2   C17  107.07  3.000
 UUH  H24  C18  C19  109.11  3.000
 UUH  H24  C18  O3   110.31  3.000
 UUH  C19  C18  O3   111.35  3.000
 UUH  H24  C18  C17  107.85  3.000
 UUH  C19  C18  C17  110.19  3.000
 UUH  O3   C18  C17  107.97  3.000
 UUH  H25  O3   C18  108.07  3.000
 UUH  H26  C19  H27  106.88  3.000
 UUH  H26  C19  C20  108.46  3.000
 UUH  H27  C19  C20  109.43  3.000
 UUH  H26  C19  C18  108.84  3.000
 UUH  H27  C19  C18  109.83  3.000
 UUH  C20  C19  C18  113.19  3.000
 UUH  H28  C20  O4   110.29  3.000
 UUH  H28  C20  C19  108.04  3.000
 UUH  O4   C20  C19  108.91  3.000
 UUH  H28  C20  C15  108.31  3.000
 UUH  C19  C20  C15  109.11  3.000
 UUH  O4   C20  C15  112.09  3.000
 UUH  H29  O4   C20  109.24  3.000
 UUH  N4   N3   N2   108.25  3.000
 UUH  N3   N4   C12  109.28  3.000
 UUH  N5   C21  C22  107.60  3.000
 UUH  N5   C21  C7   120.73  3.000
 UUH  C22  C21  C7   131.66  3.000
 UUH  C24  C22  C23  123.27  3.000
 UUH  C23  C22  C21  130.69  3.000
 UUH  C24  C22  C21  106.04  3.000
 UUH  H32  C23  H31  107.38  3.000
 UUH  H32  C23  H30  107.24  3.000
 UUH  H31  C23  H30  107.30  3.000
 UUH  H32  C23  C22  109.69  3.000
 UUH  H31  C23  C22  112.90  3.000
 UUH  H30  C23  C22  112.07  3.000
 UUH  H33  C24  C25  125.25  3.000
 UUH  H33  C24  C22  126.28  3.000
 UUH  C25  C24  C22  108.47  3.000
 UUH  N5   C25  C26  124.68  3.000
 UUH  N5   C25  C24  108.85  3.000
 UUH  C26  C25  C24  126.47  3.000
 UUH  H34  C26  H36  108.15  3.000
 UUH  H34  C26  H35  107.88  3.000
 UUH  H36  C26  H35  107.45  3.000
 UUH  H34  C26  C25  109.62  3.000
 UUH  H36  C26  C25  112.14  3.000
 UUH  H35  C26  C25  111.43  3.000
 UUH  B1   N5   C25  125.75  3.000
 UUH  B1   N5   C21  125.08  3.000
 UUH  C25  N5   C21  109.04  3.000
 UUH  F2   B1   F1   109.36  3.000
 UUH  F1   B1   N5   109.92  3.000
 UUH  F2   B1   N5   110.28  3.000
 UUH  F1   B1   N1   109.81  3.000
 UUH  F2   B1   N1   110.29  3.000
 UUH  N5   B1   N1   107.16  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
 UUH  CONST_01  N2   N3   N4   C12     0.00   0.0  0
 UUH  CONST_02  N3   N2   C13  C12     0.00   0.0  0
 UUH  CONST_03  N3   N4   C12  C13     0.00   0.0  0
 UUH  CONST_04  N4   N3   N2   C13     0.00   0.0  0
 UUH  CONST_05  N4   C12  C13  N2      0.00   0.0  0
 UUH  CONST_06  C25  C24  C22  C21     0.00   0.0  0
 UUH  CONST_07  C24  C25  N5   C21     0.00   0.0  0
 UUH  CONST_08  N5   C25  C24  C22     0.00   0.0  0
 UUH  CONST_09  C25  N5   C21  C22     0.00   0.0  0
 UUH  CONST_10  N5   C21  C22  C24     0.00   0.0  0
 UUH  CONST_11  C23  C22  C21  C7      0.00   0.0  0
 UUH  CONST_12  N3   N4   C12  C11   180.00   0.0  0
 UUH  CONST_13  N2   C13  C12  C11   180.00   0.0  0
 UUH  CONST_14  C14  N2   C13  C12   180.00   0.0  0
 UUH  CONST_15  N4   N3   N2   C14   180.00   0.0  0
 UUH  CONST_16  C26  C25  N5   C21   180.00   0.0  0
 UUH  CONST_17  C26  C25  C24  C22   180.00   0.0  0
 UUH  CONST_18  C25  C24  C22  C23   180.00   0.0  0
 UUH  CONST_19  N5   C21  C22  C23   180.00   0.0  0
 UUH  CONST_20  B1   N5   C25  C26     0.00   0.0  0
 UUH  CONST_21  H16  C13  N2   N3    180.00   0.0  0
 UUH  CONST_22  H16  C13  C12  N4    180.00   0.0  0
 UUH  CONST_23  H33  C24  C22  C21   180.00   0.0  0
 UUH  CONST_24  H33  C24  C25  N5    180.00   0.0  0
 UUH  Var_01    C21  C7   C6   C2    178.21   0.0  0
 UUH  Var_02    B1   N1   C4   C3   -176.27   0.0  0
 UUH  Var_03    C6   N1   C4   C3     -0.15   0.0  0
 UUH  Var_04    C21  C7   C6   N1     -0.56   0.0  0
 UUH  Var_05    B1   N1   C6   C2    176.14  30.0  1
 UUH  Var_06    C4   N1   C6   C2     -0.01  30.0  1
 UUH  Var_07    N1   C4   C3   C2      0.25  30.0  1
 UUH  Var_08    C7   C6   C2   C3   -178.73  30.0  1
 UUH  Var_09    N1   C6   C2   C3      0.16  30.0  1
 UUH  Var_10    N5   B1   N1   C4   -175.80  30.0  1
 UUH  Var_11    C7   C6   N1   C4    179.03  30.0  1
 UUH  Var_12    C6   C2   C3   C4     -0.25  30.0  1
 UUH  Var_13    C25  N5   B1   N1    175.89  30.0  1
 UUH  Var_14    C21  N5   B1   N1     -8.77  30.0  1
 UUH  Var_15    C22  C21  C7   C6   -178.31  30.0  1
 UUH  Var_16    N5   C21  C7   C6      0.47  30.0  1
 UUH  Var_17    N5   B1   N1   C6      8.69  30.0  1
 UUH  Var_18    B1   N1   C6   C7     -4.83  30.0  1
 UUH  Var_19    C8   C7   C6   C2      1.19   0.0  0
 UUH  Var_20    B1   N1   C4   C5      4.18   0.0  0
 UUH  Var_21    C6   N1   C4   C5   -179.70   0.0  0
 UUH  Var_22    C8   C7   C6   N1   -177.57   0.0  0
 UUH  Var_23    C7   C6   C2   C1      1.36  30.0  1
 UUH  Var_24    N1   C6   C2   C1   -179.76  30.0  1
 UUH  Var_25    C4   C3   C2   C1    179.68  30.0  1
 UUH  Var_26    C5   C4   C3   C2    179.79  30.0  1
 UUH  Var_27    F2   B1   N1   C4    -55.74  30.0  1
 UUH  Var_28    F1   B1   N1   C4     64.85  30.0  1
 UUH  Var_29    F2   B1   N1   C6    128.75  30.0  1
 UUH  Var_30    F1   B1   N1   C6   -110.67  30.0  1
 UUH  Var_31    C22  C21  C7   C8     -1.29  30.0  1
 UUH  Var_32    N5   C21  C7   C8    177.49  30.0  1
 UUH  Var_33    C15  C14  N2   C13   104.52  30.0  2
 UUH  Var_34    N3   N2   C14  C15   -74.65  30.0  1
 UUH  Var_35    F2   B1   N5   C21  -128.84  30.0  1
 UUH  Var_36    F1   B1   N5   C21   110.51  30.0  1
 UUH  Var_37    F2   B1   N5   C25    55.82  30.0  1
 UUH  Var_38    F1   B1   N5   C25   -64.83  30.0  1
 UUH  Var_39    H4   C3   C4   N1   -179.78  30.0  1
 UUH  Var_40    H4   C3   C2   C6    179.78  30.0  1
 UUH  Var_41    C9   C8   C7   C6     90.59  30.0  3
 UUH  Var_42    C21  C7   C8   C9    -86.46  30.0  2
 UUH  Var_43    N4   C12  C11  C10   140.01  30.0  2
 UUH  Var_44    C13  C12  C11  C10   -39.91  30.0  2
 UUH  Var_45    H4   C3   C2   C1     -0.30  30.0  1
 UUH  Var_46    H5   C5   C4   C3      6.42  30.0  3
 UUH  Var_47    H6   C5   C4   C3    126.52  30.0  3
 UUH  Var_48    H7   C5   C4   C3   -113.04  30.0  3
 UUH  Var_49    H1   C1   C2   C3      3.50  30.0  3
 UUH  Var_50    H2   C1   C2   C3    122.99  30.0  3
 UUH  Var_51    H3   C1   C2   C3   -115.66  30.0  3
 UUH  Var_52    H4   C3   C4   C5     -0.24  30.0  1
 UUH  Var_53    H5   C5   C4   N1   -174.11  30.0  3
 UUH  Var_54    H6   C5   C4   N1    -54.02  30.0  3
 UUH  Var_55    H7   C5   C4   N1     66.43  30.0  3
 UUH  Var_56    H8   C8   C7   C6   -147.73  30.0  3
 UUH  Var_57    H9   C8   C7   C6    -32.05  30.0  3
 UUH  Var_58    H1   C1   C2   C6   -176.60  30.0  3
 UUH  Var_59    H2   C1   C2   C6    -57.11  30.0  3
 UUH  Var_60    H3   C1   C2   C6     64.24  30.0  3
 UUH  Var_61    H14  C11  C12  C13  -162.61  30.0  2
 UUH  Var_62    H15  C11  C12  C13    82.05  30.0  2
 UUH  Var_63    H18  C14  N2   C13   -18.49  30.0  2
 UUH  Var_64    H17  C14  N2   C13  -132.65  30.0  2
 UUH  Var_65    H18  C14  N2   N3    162.34  30.0  2
 UUH  Var_66    H17  C14  N2   N3     48.18  30.0  2
 UUH  Var_67    H14  C11  C12  N4     17.32  30.0  2
 UUH  Var_68    H15  C11  C12  N4    -98.02  30.0  2
 UUH  Var_69    H30  C23  C22  C21   -64.04  30.0  2
 UUH  Var_70    H31  C23  C22  C21    57.26  30.0  2
 UUH  Var_71    H32  C23  C22  C21   176.96  30.0  2
 UUH  Var_72    H8   C8   C7   C21    35.23  30.0  3
 UUH  Var_73    H9   C8   C7   C21   150.91  30.0  3
 UUH  Var_74    H35  C26  C25  C24   111.27  30.0  2
 UUH  Var_75    H36  C26  C25  C24  -128.22  30.0  2
 UUH  Var_76    H34  C26  C25  C24    -8.08  30.0  2
 UUH  Var_77    H30  C23  C22  C24   115.19  30.0  2
 UUH  Var_78    H31  C23  C22  C24  -123.51  30.0  2
 UUH  Var_79    H32  C23  C22  C24    -3.81  30.0  2
 UUH  Var_80    H35  C26  C25  N5    -68.25  30.0  2
 UUH  Var_81    H36  C26  C25  N5     52.26  30.0  2
 UUH  Var_82    H34  C26  C25  N5    172.40  30.0  2
 UUH  Var_83    C10  C9   C8   C7    173.30  30.0  3
 UUH  Var_84    C12  C11  C10  C9   -179.32  30.0  3
 UUH  Var_85    H10  C9   C8   C7    -63.55  30.0  3
 UUH  Var_86    H11  C9   C8   C7     51.99  30.0  3
 UUH  Var_87    H12  C10  C11  C12    59.56  30.0  1
 UUH  Var_88    H13  C10  C11  C12   -56.48  30.0  1
 UUH  Var_89    C11  C10  C9   C8     65.26  30.0  1
 UUH  Var_90    H12  C10  C9   C8   -173.03  30.0  1
 UUH  Var_91    H13  C10  C9   C8    -57.60  30.0  1
 UUH  Var_92    H14  C11  C10  C9    -58.36  30.0  3
 UUH  Var_93    H15  C11  C10  C9     58.23  30.0  3
 UUH  Var_94    H8   C8   C9   C10    51.21  30.0  2
 UUH  Var_95    H9   C8   C9   C10   -64.27  30.0  2
 UUH  Var_96    H10  C9   C10  C11   -57.65  30.0  3
 UUH  Var_97    H11  C9   C10  C11  -173.36  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
 UUH  chir_01  C15  C16  C20  C14  positiv
 UUH  chir_02  C16  O1   C15  C17  positiv
 UUH  chir_03  C17  O2   C16  C18  negativ
 UUH  chir_04  C18  O3   C17  C19  positiv
 UUH  chir_05  C20  O4   C15  C19  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
 UUH  plan-1  C11  0.020
 UUH  plan-1  C12  0.020
 UUH  plan-1  C13  0.020
 UUH  plan-1  N2   0.020
 UUH  plan-1  C14  0.020
 UUH  plan-1  N3   0.020
 UUH  plan-1  N4   0.020
 UUH  plan-1  H16  0.020
 UUH  plan-2  C7   0.020
 UUH  plan-2  C21  0.020
 UUH  plan-2  C22  0.020
 UUH  plan-2  C23  0.020
 UUH  plan-2  C24  0.020
 UUH  plan-2  C25  0.020
 UUH  plan-2  C26  0.020
 UUH  plan-2  N5   0.020
 UUH  plan-2  B1   0.020
 UUH  plan-2  H33  0.020
 UUH  plan-3  C3   0.020
 UUH  plan-3  C4   0.020
 UUH  plan-3  C5   0.020
 UUH  plan-3  N1   0.020
 UUH  plan-3  C6   0.020
 UUH  plan-3  B1   0.020
 UUH  plan-4  C2   0.020
 UUH  plan-4  N1   0.020
 UUH  plan-4  C6   0.020
 UUH  plan-4  C7   0.020
 UUH  plan-4  C8   0.020
 UUH  plan-4  C21  0.020

