# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version 1.18.1-3865-
#   - file written: Mon Jul  6 00:14:08 2020
#   Inital geometry file: a 172 line input string
#   Ligand name: 4-[(1S,3aS,4R,8aS,8bR)-2-(1,3-benzodioxol-5-ylmethyl)-1-benzyl-3-oxodecahydropyrrolo[3,4-a]pyrrolizin-4-yl]benzenecarboximidamide
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: NC(=N)c1ccc(cc1)[C@H]2[C@@H]3[C@H]([C@@H]4CCCN24)[C@H](Cc5ccccc5)N(Cc6ccc7OCOc7c6)C3=O
#
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
 UIZ  UIZ  4-[(1S,3aS,4R,8aS,8bR)-2-(1,3-benzodioxol-5-ylmethyl)-1-benzyl-3-oxodecahydropyrrolo[3,4-a]pyrrolizin-4-yl]benzenecarboximidamide  ligand  70  38  .  2021-08-24  2021-08-24  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_UIZ
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
 UIZ  N1    N  N      0  -0.735   8.3956   -0.4579  -4.9425
 UIZ  C3    C  C      0   0.333   7.2661   -0.6676  -5.5039
 UIZ  N2    N  NH2    0  -0.864   7.0024   -0.5463  -6.8389
 UIZ  C4    C  CR6    0   0.015   6.1303   -1.1423  -4.6704
 UIZ  C5    C  CR16   0  -0.245   5.0688   -1.8626  -5.2166
 UIZ  C6    C  CR16   0  -0.289   4.0290   -2.3012  -4.4127
 UIZ  C7    C  CR6    0   0.134   4.0232   -2.0493  -3.0455
 UIZ  C10   C  CH1    0  -0.053   2.8772   -2.5588  -2.2125
 UIZ  C22   C  CH1    0  -0.344   2.9371   -4.0405  -1.8438
 UIZ  C20   C  C      0   0.552   4.2649   -4.4886  -1.2637
 UIZ  O21   O  O      0  -0.495   5.3550   -4.3821  -1.7952
 UIZ  N19   N  NT     0  -0.358   4.0309   -5.0700  -0.0648
 UIZ  C23   C  CH2    0  -0.491   5.0457   -5.8048   0.6542
 UIZ  C24   C  CR6    0   0.004   4.8679   -7.3015   0.5485
 UIZ  C32   C  CR16   0  -0.256   4.8183   -7.9167  -0.6968
 UIZ  C31   C  CR16   0  -0.317   4.6520   -9.2983  -0.8332
 UIZ  C30   C  CR56   0   0.217   4.5452  -10.0282   0.3255
 UIZ  O29   O  O      0  -0.511   4.3593  -11.3631   0.4789
 UIZ  C28   C  CH2    0   0.027   4.5079  -11.6224   1.8685
 UIZ  O27   O  O      0  -0.459   4.4463  -10.3673   2.5332
 UIZ  C26   C  CR56   0   0.318   4.5974   -9.4253   1.5700
 UIZ  C25   C  CR16   0  -0.331   4.7531   -8.0686   1.7164
 UIZ  C17   C  CH1    0  -0.027   2.6142   -5.2496   0.2146
 UIZ  C16   C  CH1    0  -0.318   1.9573   -4.1857  -0.6728
 UIZ  C15   C  CH1    0  -0.044   1.8554   -2.7586  -0.1106
 UIZ  C14   C  CH2    0  -0.463   0.4918   -2.0870  -0.2652
 UIZ  C13   C  CH2    0  -0.483   0.8642   -0.6106  -0.2251
 UIZ  C12   C  CH2   -1  -0.260   2.2305   -0.5608  -0.9363
 UIZ  N11   N  NT     0  -0.431   2.7655   -1.9269  -0.9137
 UIZ  C8    C  CR16   0  -0.238   5.0797   -1.3267  -2.5017
 UIZ  C9    C  CR16   0  -0.237   6.1186   -0.8816  -3.3017
 UIZ  C1    C  CH2    0  -0.552   2.2904   -5.2064   1.7048
 UIZ  C2    C  CR6    0   0.091   0.8165   -5.3707   1.9551
 UIZ  C11   C  CR16   0  -0.277   0.0698   -4.3617   2.5555
 UIZ  C18   C  CR16   0  -0.269  -1.2943   -4.5142   2.7725
 UIZ  C19   C  CR16   0  -0.255  -1.9340   -5.6843   2.3896
 UIZ  C21   C  CR16   0  -0.301  -1.1979   -6.7030   1.7965
 UIZ  C27   C  CR16   0  -0.215   0.1644   -6.5475   1.5858
 UIZ  HN1   H  H      0   0.325   9.0757   -0.1077  -5.6120
 UIZ  HN21  H  HNH2   0   0.386   7.7043   -0.1054  -7.4121
 UIZ  HN22  H  HNH2   0   0.376   6.0600   -0.3401  -7.1256
 UIZ  H5    H  HCR6   0   0.265   5.0486   -2.1026  -6.2721
 UIZ  H6    H  HCR6   0   0.220   3.2100   -2.8522  -4.8608
 UIZ  H10   H  HCH1   0   0.186   1.9613   -2.4239  -2.8162
 UIZ  H22   H  HCH1   0   0.312   2.6967   -4.6794  -2.6981
 UIZ  H231  H  HCH2   0   0.269   5.0388   -5.5039   1.7040
 UIZ  H232  H  HCH2   0   0.258   6.0128   -5.5054   0.2495
 UIZ  H32   H  HCR6   0   0.256   4.9223   -7.3182  -1.5935
 UIZ  H31   H  HCR6   0   0.267   4.6122   -9.7650  -1.8081
 UIZ  H281  H  HCH2   0   0.285   3.6968  -12.2635   2.2138
 UIZ  H282  H  HCH2   0   0.279   5.4779  -12.0956   2.0571
 UIZ  H25   H  HCR6   0   0.269   4.7869   -7.6089   2.6968
 UIZ  H17   H  HCH1   0   0.229   2.3016   -6.2337  -0.1616
 UIZ  H16   H  HCH1   0   0.289   0.9742   -4.5311  -0.9935
 UIZ  H15   H  HCH1   0   0.261   2.1587   -2.7017   0.9394
 UIZ  H141  H  HCH2   0   0.234  -0.2184   -2.3791   0.5082
 UIZ  H142  H  HCH2   0   0.270   0.0539   -2.3517  -1.2327
 UIZ  H131  H  HCH2   0   0.257   0.1262    0.0329  -0.7040
 UIZ  H132  H  HCH2   0   0.219   0.9616   -0.2768   0.8104
 UIZ  H121  H  HCH2   0   0.198   2.1202   -0.2175  -1.9686
 UIZ  H122  H  HCH2   0   0.229   2.9106    0.1369  -0.4427
 UIZ  H8    H  HCR6   0   0.237   5.0900   -1.1129  -1.4411
 UIZ  H9    H  HCR6   0   0.264   6.9333   -0.3211  -2.8632
 UIZ  H11A  H  HCH2   0   0.255   2.6531   -4.2790   2.1527
 UIZ  H12   H  HCH2   0   0.268   2.8288   -6.0181   2.2025
 UIZ  H11   H  HCR6   0   0.252   0.5584   -3.4445   2.8628
 UIZ  H18   H  HCR6   0   0.244  -1.8547   -3.7161   3.2425
 UIZ  H19   H  HCR6   0   0.261  -2.9965   -5.8057   2.5564
 UIZ  H21   H  HCR6   0   0.252  -1.6847   -7.6233   1.5001
 UIZ  H27   H  HCR6   0   0.257   0.7254   -7.3564   1.1312

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
 UIZ  N1   C3    double    1.279  0.020  1.279
 UIZ  N1   HN1   single    0.890  0.020  1.040
 UIZ  C3   N2    single    1.366  0.020  1.366
 UIZ  C3   C4    single    1.487  0.020  1.487
 UIZ  N2   HN21  single    0.890  0.020  1.040
 UIZ  N2   HN22  single    0.890  0.020  1.040
 UIZ  C4   C5    aromatic  1.394  0.020  1.394
 UIZ  C4   C9    aromatic  1.393  0.020  1.393
 UIZ  C5   C6    aromatic  1.386  0.020  1.386
 UIZ  C5   H5    single    0.930  0.020  1.080
 UIZ  C6   C7    aromatic  1.390  0.020  1.390
 UIZ  C6   H6    single    0.930  0.020  1.080
 UIZ  C7   C10   single    1.506  0.020  1.506
 UIZ  C7   C8    aromatic  1.391  0.020  1.391
 UIZ  C10  C22   single    1.528  0.020  1.528
 UIZ  C10  N11   single    1.449  0.020  1.449
 UIZ  C10  H10   single    0.970  0.020  1.090
 UIZ  C22  C20   single    1.517  0.020  1.517
 UIZ  C22  C16   single    1.534  0.020  1.534
 UIZ  C22  H22   single    0.970  0.020  1.090
 UIZ  C20  O21   double    1.217  0.020  1.217
 UIZ  C20  N19   single    1.353  0.020  1.353
 UIZ  N19  C23   single    1.445  0.020  1.445
 UIZ  N19  C17   single    1.455  0.020  1.455
 UIZ  C23  C24   single    1.511  0.020  1.511
 UIZ  C23  H231  single    0.970  0.020  1.090
 UIZ  C23  H232  single    0.970  0.020  1.090
 UIZ  C24  C32   aromatic  1.390  0.020  1.390
 UIZ  C24  C25   aromatic  1.402  0.020  1.402
 UIZ  C32  C31   aromatic  1.398  0.020  1.398
 UIZ  C32  H32   single    0.930  0.020  1.080
 UIZ  C31  C30   aromatic  1.374  0.020  1.374
 UIZ  C31  H31   single    0.930  0.020  1.080
 UIZ  C30  O29   single    1.356  0.020  1.356
 UIZ  C30  C26   aromatic  1.384  0.020  1.384
 UIZ  O29  C28   single    1.421  0.020  1.421
 UIZ  C28  O27   single    1.422  0.020  1.422
 UIZ  C28  H281  single    0.970  0.020  1.090
 UIZ  C28  H282  single    0.970  0.020  1.090
 UIZ  O27  C26   single    1.356  0.020  1.356
 UIZ  C26  C25   aromatic  1.373  0.020  1.373
 UIZ  C25  H25   single    0.930  0.020  1.080
 UIZ  C17  C16   single    1.533  0.020  1.533
 UIZ  C17  C1    single    1.526  0.020  1.526
 UIZ  C17  H17   single    0.970  0.020  1.090
 UIZ  C16  C15   single    1.537  0.020  1.537
 UIZ  C16  H16   single    0.970  0.020  1.090
 UIZ  C15  C14   single    1.528  0.020  1.528
 UIZ  C15  N11   single    1.471  0.020  1.471
 UIZ  C15  H15   single    0.970  0.020  1.090
 UIZ  C14  C13   single    1.523  0.020  1.523
 UIZ  C14  H141  single    0.970  0.020  1.090
 UIZ  C14  H142  single    0.970  0.020  1.090
 UIZ  C13  C12   single    1.541  0.020  1.541
 UIZ  C13  H131  single    0.970  0.020  1.090
 UIZ  C13  H132  single    0.970  0.020  1.090
 UIZ  C12  N11   single    1.467  0.020  1.467
 UIZ  C12  H121  single    0.970  0.020  1.090
 UIZ  C12  H122  single    0.970  0.020  1.090
 UIZ  C8   C9    aromatic  1.385  0.020  1.385
 UIZ  C8   H8    single    0.930  0.020  1.080
 UIZ  C9   H9    single    0.930  0.020  1.080
 UIZ  C1   C2    single    1.504  0.020  1.504
 UIZ  C1   H11A  single    0.970  0.020  1.090
 UIZ  C1   H12   single    0.970  0.020  1.090
 UIZ  C2   C11   aromatic  1.391  0.020  1.391
 UIZ  C2   C27   aromatic  1.395  0.020  1.395
 UIZ  C11  C18   aromatic  1.390  0.020  1.390
 UIZ  C11  H11   single    0.930  0.020  1.080
 UIZ  C18  C19   aromatic  1.387  0.020  1.387
 UIZ  C18  H18   single    0.930  0.020  1.080
 UIZ  C19  C21   aromatic  1.390  0.020  1.390
 UIZ  C19  H19   single    0.930  0.020  1.080
 UIZ  C21  C27   aromatic  1.387  0.020  1.387
 UIZ  C21  H21   single    0.930  0.020  1.080
 UIZ  C27  H27   single    0.930  0.020  1.080

loop_
_chem_comp_angle.comp_id
_chem_comp_angle.atom_id_1
_chem_comp_angle.atom_id_2
_chem_comp_angle.atom_id_3
_chem_comp_angle.value_angle
_chem_comp_angle.value_angle_esd
 UIZ  HN1   N1   C3    111.00  3.000
 UIZ  C4    C3   N2    115.39  3.000
 UIZ  C4    C3   N1    118.76  3.000
 UIZ  N2    C3   N1    125.80  3.000
 UIZ  HN22  N2   HN21  113.61  3.000
 UIZ  HN22  N2   C3    118.51  3.000
 UIZ  HN21  N2   C3    117.40  3.000
 UIZ  C9    C4   C5    118.36  3.000
 UIZ  C9    C4   C3    119.83  3.000
 UIZ  C5    C4   C3    121.80  3.000
 UIZ  H5    C5   C6    118.78  3.000
 UIZ  H5    C5   C4    120.71  3.000
 UIZ  C6    C5   C4    120.50  3.000
 UIZ  H6    C6   C7    119.70  3.000
 UIZ  H6    C6   C5    119.21  3.000
 UIZ  C7    C6   C5    121.09  3.000
 UIZ  C8    C7   C10   122.52  3.000
 UIZ  C8    C7   C6    118.40  3.000
 UIZ  C10   C7   C6    119.08  3.000
 UIZ  H10   C10  N11   111.88  3.000
 UIZ  H10   C10  C22   106.42  3.000
 UIZ  N11   C10  C22   102.10  3.000
 UIZ  H10   C10  C7    106.69  3.000
 UIZ  N11   C10  C7    114.03  3.000
 UIZ  C22   C10  C7    115.58  3.000
 UIZ  H22   C22  C16   113.62  3.000
 UIZ  H22   C22  C20   108.58  3.000
 UIZ  C16   C22  C20   103.84  3.000
 UIZ  H22   C22  C10   111.68  3.000
 UIZ  C16   C22  C10   104.54  3.000
 UIZ  C20   C22  C10   114.40  3.000
 UIZ  N19   C20  O21   125.41  3.000
 UIZ  N19   C20  C22   108.33  3.000
 UIZ  O21   C20  C22   126.23  3.000
 UIZ  C17   N19  C23   121.71  3.000
 UIZ  C17   N19  C20   113.06  3.000
 UIZ  C23   N19  C20   122.56  3.000
 UIZ  H232  C23  H231  106.66  3.000
 UIZ  H232  C23  C24   110.52  3.000
 UIZ  H231  C23  C24   109.85  3.000
 UIZ  H232  C23  N19   107.38  3.000
 UIZ  H231  C23  N19   109.50  3.000
 UIZ  C24   C23  N19   112.73  3.000
 UIZ  C25   C24  C32   120.09  3.000
 UIZ  C25   C24  C23   119.56  3.000
 UIZ  C32   C24  C23   120.35  3.000
 UIZ  H32   C32  C31   118.47  3.000
 UIZ  H32   C32  C24   119.59  3.000
 UIZ  C31   C32  C24   121.94  3.000
 UIZ  H31   C31  C30   121.89  3.000
 UIZ  H31   C31  C32   121.24  3.000
 UIZ  C30   C31  C32   116.87  3.000
 UIZ  C26   C30  O29   109.40  3.000
 UIZ  C26   C30  C31   121.61  3.000
 UIZ  O29   C30  C31   128.98  3.000
 UIZ  C28   O29  C30   106.01  3.000
 UIZ  H282  C28  H281  110.50  3.000
 UIZ  H282  C28  O27   109.82  3.000
 UIZ  H281  C28  O27   109.81  3.000
 UIZ  H282  C28  O29   109.86  3.000
 UIZ  H281  C28  O29   109.83  3.000
 UIZ  O27   C28  O29   106.95  3.000
 UIZ  C26   O27  C28   106.05  3.000
 UIZ  C25   C26  O27   128.55  3.000
 UIZ  C25   C26  C30   122.04  3.000
 UIZ  O27   C26  C30   109.39  3.000
 UIZ  H25   C25  C26   121.28  3.000
 UIZ  H25   C25  C24   121.27  3.000
 UIZ  C26   C25  C24   117.45  3.000
 UIZ  H17   C17  C1    107.42  3.000
 UIZ  H17   C17  C16   107.54  3.000
 UIZ  C1    C17  C16   117.05  3.000
 UIZ  H17   C17  N19   108.77  3.000
 UIZ  C1    C17  N19   113.00  3.000
 UIZ  C16   C17  N19   102.73  3.000
 UIZ  H16   C16  C15   109.99  3.000
 UIZ  H16   C16  C17   109.68  3.000
 UIZ  C15   C16  C17   117.44  3.000
 UIZ  H16   C16  C22   112.42  3.000
 UIZ  C15   C16  C22   103.51  3.000
 UIZ  C17   C16  C22   103.53  3.000
 UIZ  H15   C15  N11   108.84  3.000
 UIZ  H15   C15  C14   108.76  3.000
 UIZ  N11   C15  C14   104.38  3.000
 UIZ  H15   C15  C16   112.38  3.000
 UIZ  N11   C15  C16   106.50  3.000
 UIZ  C14   C15  C16   115.48  3.000
 UIZ  H142  C14  H141  107.56  3.000
 UIZ  H142  C14  C13   110.83  3.000
 UIZ  H141  C14  C13   113.60  3.000
 UIZ  H142  C14  C15   109.89  3.000
 UIZ  H141  C14  C15   113.08  3.000
 UIZ  C13   C14  C15   101.84  3.000
 UIZ  H132  C13  H131  107.25  3.000
 UIZ  H132  C13  C12   110.40  3.000
 UIZ  H131  C13  C12   112.24  3.000
 UIZ  H132  C13  C14   110.06  3.000
 UIZ  H131  C13  C14   113.27  3.000
 UIZ  C12   C13  C14   103.64  3.000
 UIZ  H122  C12  H121  106.79  3.000
 UIZ  H122  C12  N11   111.15  3.000
 UIZ  H121  C12  N11   110.10  3.000
 UIZ  H122  C12  C13   111.35  3.000
 UIZ  H121  C12  C13   110.88  3.000
 UIZ  N11   C12  C13   106.63  3.000
 UIZ  C12   N11  C15   108.00  3.000
 UIZ  C12   N11  C10   114.86  3.000
 UIZ  C15   N11  C10   106.89  3.000
 UIZ  H8    C8   C9    119.72  3.000
 UIZ  H8    C8   C7    119.55  3.000
 UIZ  C9    C8   C7    120.73  3.000
 UIZ  H9    C9   C8    119.83  3.000
 UIZ  H9    C9   C4    119.26  3.000
 UIZ  C8    C9   C4    120.91  3.000
 UIZ  H12   C1   H11A  106.27  3.000
 UIZ  H12   C1   C2    109.00  3.000
 UIZ  H11A  C1   C2    110.49  3.000
 UIZ  H12   C1   C17   108.60  3.000
 UIZ  H11A  C1   C17   110.75  3.000
 UIZ  C2    C1   C17   111.56  3.000
 UIZ  C27   C2   C11   118.36  3.000
 UIZ  C27   C2   C1    120.41  3.000
 UIZ  C11   C2   C1    121.23  3.000
 UIZ  H11   C11  C18   119.42  3.000
 UIZ  H11   C11  C2    119.61  3.000
 UIZ  C18   C11  C2    120.97  3.000
 UIZ  H18   C18  C19   120.19  3.000
 UIZ  H18   C18  C11   119.67  3.000
 UIZ  C19   C18  C11   120.14  3.000
 UIZ  H19   C19  C21   120.23  3.000
 UIZ  H19   C19  C18   120.31  3.000
 UIZ  C21   C19  C18   119.45  3.000
 UIZ  H21   C21  C27   119.69  3.000
 UIZ  H21   C21  C19   120.12  3.000
 UIZ  C27   C21  C19   120.19  3.000
 UIZ  H27   C27  C21   119.21  3.000
 UIZ  H27   C27  C2    119.90  3.000
 UIZ  C21   C27  C2    120.89  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
 UIZ  CONST_01  C7    C6   C5   C4      0.00   0.0  0
 UIZ  CONST_02  C7    C8   C9   C4      0.00   0.0  0
 UIZ  CONST_03  C8    C9   C4   C5      0.00   0.0  0
 UIZ  CONST_04  C8    C7   C6   C5      0.00   0.0  0
 UIZ  CONST_05  C9    C4   C5   C6      0.00   0.0  0
 UIZ  CONST_06  C9    C8   C7   C6      0.00   0.0  0
 UIZ  CONST_07  C30   C31  C32  C24     0.00   0.0  0
 UIZ  CONST_08  C30   C26  C25  C24     0.00   0.0  0
 UIZ  CONST_09  C26   C25  C24  C32     0.00   0.0  0
 UIZ  CONST_10  C26   C30  C31  C32     0.00   0.0  0
 UIZ  CONST_11  C25   C24  C32  C31     0.00   0.0  0
 UIZ  CONST_12  C25   C26  C30  C31     0.00   0.0  0
 UIZ  CONST_13  C19   C18  C11  C2      0.00   0.0  0
 UIZ  CONST_14  C19   C21  C27  C2      0.00   0.0  0
 UIZ  CONST_15  C21   C27  C2   C11     0.00   0.0  0
 UIZ  CONST_16  C21   C19  C18  C11     0.00   0.0  0
 UIZ  CONST_17  C27   C2   C11  C18     0.00   0.0  0
 UIZ  CONST_18  C27   C21  C19  C18     0.00   0.0  0
 UIZ  CONST_19  C10   C7   C6   C5    180.00   0.0  0
 UIZ  CONST_20  C9    C8   C7   C10   180.00   0.0  0
 UIZ  CONST_21  C17   N19  C20  C22     0.00   0.0  0
 UIZ  CONST_22  C6    C5   C4   C3    180.00   0.0  0
 UIZ  CONST_23  C8    C9   C4   C3    180.00   0.0  0
 UIZ  CONST_24  C31   C32  C24  C23   180.00   0.0  0
 UIZ  CONST_25  C26   C25  C24  C23   180.00   0.0  0
 UIZ  CONST_26  C18   C11  C2   C1    180.00   0.0  0
 UIZ  CONST_27  C21   C27  C2   C1    180.00   0.0  0
 UIZ  CONST_28  C23   N19  C20  C22   180.00   0.0  0
 UIZ  CONST_29  C17   N19  C20  O21   180.00   0.0  0
 UIZ  CONST_30  H6    C6   C5   C4    180.00   0.0  0
 UIZ  CONST_31  H8    C8   C9   C4    180.00   0.0  0
 UIZ  CONST_32  H9    C9   C4   C5    180.00   0.0  0
 UIZ  CONST_33  H5    C5   C6   C7    180.00   0.0  0
 UIZ  CONST_34  H31   C31  C32  C24   180.00   0.0  0
 UIZ  CONST_35  H25   C25  C24  C32   180.00   0.0  0
 UIZ  CONST_36  H32   C32  C31  C30   180.00   0.0  0
 UIZ  CONST_37  H18   C18  C11  C2    180.00   0.0  0
 UIZ  CONST_38  H21   C21  C27  C2    180.00   0.0  0
 UIZ  CONST_39  H27   C27  C2   C11   180.00   0.0  0
 UIZ  CONST_40  H19   C19  C18  C11   180.00   0.0  0
 UIZ  CONST_41  H11   C11  C18  C19   180.00   0.0  0
 UIZ  CONST_42  C23   N19  C20  O21     0.00   0.0  0
 UIZ  CONST_43  HN1   N1   C3   C4    180.00   0.0  0
 UIZ  CONST_44  HN21  N2   C3   C4    180.00   0.0  0
 UIZ  Var_01    O27   C28  O29  C30    14.44  30.0  1
 UIZ  Var_02    C26   C30  O29  C28    -9.08  30.0  1
 UIZ  Var_03    C25   C26  O27  C28  -172.31  30.0  1
 UIZ  Var_04    C12   C13  C14  C15    35.03  30.0  1
 UIZ  Var_05    N11   C12  C13  C14   -19.01  30.0  1
 UIZ  Var_06    C24   C23  N19  C20  -103.09  30.0  3
 UIZ  Var_07    C32   C24  C23  N19    56.34  30.0  2
 UIZ  Var_08    C11   C2   C1   C17  -117.35  30.0  2
 UIZ  Var_09    C5    C4   C3   N1   -155.09  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
 UIZ  chir_01  C10  C7   C22  N11  negativ
 UIZ  chir_02  C22  C16  C20  C10  positiv
 UIZ  chir_03  C17  N19  C1   C16  negativ
 UIZ  chir_04  C16  C15  C17  C22  positiv
 UIZ  chir_05  C15  N11  C14  C16  negativ
 UIZ  chir_06  N11  C12  C15  C10  negativ

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
 UIZ  plan-1  C3    0.020
 UIZ  plan-1  C4    0.020
 UIZ  plan-1  C5    0.020
 UIZ  plan-1  C6    0.020
 UIZ  plan-1  C7    0.020
 UIZ  plan-1  C10   0.020
 UIZ  plan-1  C8    0.020
 UIZ  plan-1  C9    0.020
 UIZ  plan-1  H5    0.020
 UIZ  plan-1  H6    0.020
 UIZ  plan-1  H8    0.020
 UIZ  plan-1  H9    0.020
 UIZ  plan-2  C1    0.020
 UIZ  plan-2  C2    0.020
 UIZ  plan-2  C11   0.020
 UIZ  plan-2  C18   0.020
 UIZ  plan-2  C19   0.020
 UIZ  plan-2  C21   0.020
 UIZ  plan-2  C27   0.020
 UIZ  plan-2  H11   0.020
 UIZ  plan-2  H18   0.020
 UIZ  plan-2  H19   0.020
 UIZ  plan-2  H21   0.020
 UIZ  plan-2  H27   0.020
 UIZ  plan-3  C23   0.020
 UIZ  plan-3  C24   0.020
 UIZ  plan-3  C32   0.020
 UIZ  plan-3  C31   0.020
 UIZ  plan-3  C30   0.020
 UIZ  plan-3  O29   0.020
 UIZ  plan-3  O27   0.020
 UIZ  plan-3  C26   0.020
 UIZ  plan-3  C25   0.020
 UIZ  plan-3  H32   0.020
 UIZ  plan-3  H31   0.020
 UIZ  plan-3  H25   0.020
 UIZ  plan-4  N1    0.020
 UIZ  plan-4  C3    0.020
 UIZ  plan-4  N2    0.020
 UIZ  plan-4  C4    0.020
 UIZ  plan-4  HN1   0.020
 UIZ  plan-4  HN21  0.020
 UIZ  plan-4  HN22  0.020
 UIZ  plan-5  C22   0.020
 UIZ  plan-5  C20   0.020
 UIZ  plan-5  O21   0.020
 UIZ  plan-5  N19   0.020
 UIZ  plan-5  C23   0.020
 UIZ  plan-5  C17   0.020

