# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version 1.18.1-3865-
#   - file written: Thu Jul  2 22:23:32 2020
#   Inital geometry file: a 158 line input string
#   Ligand name: 4-[(1R,3aS,4R,8aS,8bR)-2-(1,3-benzodioxol-5-ylmethyl)-1-(1-methylethyl)-3-oxodecahydropyrrolo[3,4-a]pyrrolizin-4-yl]benzenecarboximidamide
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CC(C)[C@@H]1[C@H]2[C@@H]3CCCN3[C@H]([C@H]2C(=O)N1Cc4ccc5OCOc5c4)c6ccc(cc6)C(N)=N
#
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
 UIQ  UIQ  4-[(1R,3aS,4R,8aS,8bR)-2-(1,3-benzodioxol-5-ylmethyl)-1-(1-methylethyl)-3-oxodecahydropyrrolo[3,4-a]pyrrolizin-4-yl]benzenecarboximidamide  ligand  66  34  .  2022-07-22  2022-07-26
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as OK (reasonable std)
;

data_comp_UIQ
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
 UIQ  N1    N  N     0  -0.655  -5.6558  -2.3769  -0.2046
 UIQ  C3    C  C     0   0.325  -4.8645  -1.3987   0.0229
 UIQ  N2    N  NH2   0  -0.829  -5.2269  -0.0879   0.1580
 UIQ  C4    C  CR6   0   0.031  -3.4157  -1.6762   0.2148
 UIQ  C9    C  CR16  0  -0.276  -2.8455  -2.8136  -0.3557
 UIQ  C8    C  CR16  0  -0.257  -1.4983  -3.0807  -0.1972
 UIQ  C7    C  CR6   0   0.150  -0.6783  -2.2342   0.5453
 UIQ  C6    C  CR16  0  -0.299  -1.2548  -1.1198   1.1403
 UIQ  C5    C  CR16  0  -0.270  -2.6031  -0.8396   0.9739
 UIQ  C10   C  CH1   0  -0.145   0.7920  -2.5471   0.6960
 UIQ  N11   N  NT    0  -0.426   1.3532  -1.9736   1.9075
 UIQ  C12   C  CH2   0  -0.286   2.2979  -2.8232   2.6242
 UIQ  C13   C  CH2   0  -0.461   3.0305  -1.8335   3.5196
 UIQ  C14   C  CH2   0  -0.466   3.0987  -0.5443   2.6781
 UIQ  C15   C  CH1   0  -0.084   2.0964  -0.7744   1.5408
 UIQ  C16   C  CR15  0  -0.302   2.7180  -1.0900   0.1721
 UIQ  C17   C  CR15  0  -0.027   2.8287   0.1375  -0.7400
 UIQ  N19   N  NR5   0  -0.453   1.6375   0.0323  -1.5603
 UIQ  C20   C  CR5   0   0.589   1.0239  -1.1689  -1.5299
 UIQ  O21   O  O     0  -0.490   0.0938  -1.5011  -2.2452
 UIQ  C22   C  CR15  0  -0.398   1.7007  -2.0262  -0.4815
 UIQ  C23   C  CH2   0  -0.428   1.1571   1.1416  -2.3527
 UIQ  C24   C  CR6   0   0.131   0.3181   2.0896  -1.5335
 UIQ  C32   C  CR16  0  -0.324   0.8326   3.3098  -1.1220
 UIQ  C31   C  CR16  0  -0.335   0.0911   4.2016  -0.3345
 UIQ  C30   C  CR56  0   0.292  -1.1771   3.8105   0.0095
 UIQ  O29   O  O     0  -0.485  -2.1111   4.4835   0.7269
 UIQ  C28   C  CH2   0   0.067  -3.1709   3.5654   0.9512
 UIQ  O27   O  O     0  -0.500  -2.9793   2.4881   0.0430
 UIQ  C26   C  CR56  0   0.325  -1.7003   2.5932  -0.4017
 UIQ  C25   C  CR16  0  -0.366  -0.9840   1.7088  -1.1634
 UIQ  C18   C  CH1   0  -0.247   4.1213   0.2041  -1.5681
 UIQ  C41   C  CH3   0  -0.661   5.3124   0.4513  -0.6483
 UIQ  C42   C  CH3   0  -0.671   4.3343  -1.0282  -2.4383
 UIQ  HN1   H  H     0   0.321  -6.6082  -2.0519  -0.3487
 UIQ  HN21  H  HNH2  0   0.389  -6.1668   0.1609  -0.1066
 UIQ  HN22  H  HNH2  0   0.388  -4.5464   0.6220  -0.0602
 UIQ  H9    H  HCR6  0   0.247  -3.4667  -3.4861  -0.9323
 UIQ  H8    H  HCR6  0   0.240  -1.0776  -3.9676  -0.6561
 UIQ  H6    H  HCR6  0   0.249  -0.6565  -0.4636   1.7565
 UIQ  H5    H  HCR6  0   0.246  -3.0176   0.0273   1.4707
 UIQ  H10   H  HCH1  0   0.263   0.8881  -3.6346   0.7417
 UIQ  H121  H  HCH2  0   0.204   3.0060  -3.3291   1.9496
 UIQ  H122  H  HCH2  0   0.238   1.7751  -3.5996   3.1859
 UIQ  H131  H  HCH2  0   0.238   4.0124  -2.1998   3.8167
 UIQ  H132  H  HCH2  0   0.235   2.4561  -1.6588   4.4306
 UIQ  H141  H  HCH2  0   0.239   4.1004  -0.3718   2.2809
 UIQ  H142  H  HCH2  0   0.246   2.8431   0.3324   3.2722
 UIQ  H15   H  HCH1  0   0.239   1.4115   0.0750   1.4256
 UIQ  H16   H  HCR5  0   0.265   3.6885  -1.5731   0.3054
 UIQ  H17   H  HCR5  0   0.249   2.7743   1.0561  -0.1408
 UIQ  H22   H  HCR5  0   0.295   2.1608  -2.8790  -0.9844
 UIQ  H231  H  HCH2  0   0.268   2.0087   1.6730  -2.7793
 UIQ  H232  H  HCH2  0   0.273   0.5815   0.7443  -3.1893
 UIQ  H32   H  HCR6  0   0.254   1.8377   3.5862  -1.4157
 UIQ  H31   H  HCR6  0   0.272   0.5015   5.1515  -0.0201
 UIQ  H281  H  HCH2  0   0.233  -3.1315   3.1935   1.9810
 UIQ  H282  H  HCH2  0   0.248  -4.1277   4.0477   0.7539
 UIQ  H25   H  HCR6  0   0.271  -1.4007   0.7582  -1.4708
 UIQ  H18   H  HCH1  0   0.232   4.0421   1.0725  -2.2320
 UIQ  H411  H  HCH3  0   0.237   6.2293   0.5737  -1.2256
 UIQ  H412  H  HCH3  0   0.230   5.1737   1.3526  -0.0481
 UIQ  H413  H  HCH3  0   0.221   5.4710  -0.3818   0.0408
 UIQ  H421  H  HCH3  0   0.224   4.4042  -1.9396  -1.8405
 UIQ  H422  H  HCH3  0   0.233   3.5302  -1.1634  -3.1630
 UIQ  H423  H  HCH3  0   0.238   5.2636  -0.9401  -3.0028

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
 UIQ  N1   C3    double    1.279  0.020  1.279
 UIQ  N1   HN1   single    0.890  0.020  1.040
 UIQ  C3   N2    single    1.367  0.020  1.367
 UIQ  C3   C4    single    1.488  0.020  1.488
 UIQ  N2   HN21  single    0.890  0.020  1.040
 UIQ  N2   HN22  single    0.890  0.020  1.040
 UIQ  C4   C9    aromatic  1.394  0.020  1.394
 UIQ  C4   C5    aromatic  1.392  0.020  1.392
 UIQ  C9   C8    aromatic  1.383  0.020  1.383
 UIQ  C9   H9    single    0.930  0.020  1.080
 UIQ  C8   C7    aromatic  1.393  0.020  1.393
 UIQ  C8   H8    single    0.930  0.020  1.080
 UIQ  C7   C6    aromatic  1.389  0.020  1.389
 UIQ  C7   C10   single    1.511  0.020  1.511
 UIQ  C6   C5    aromatic  1.387  0.020  1.387
 UIQ  C6   H6    single    0.930  0.020  1.080
 UIQ  C5   H5    single    0.930  0.020  1.080
 UIQ  C10  N11   single    1.453  0.020  1.453
 UIQ  C10  C22   single    1.576  0.020  1.576
 UIQ  C10  H10   single    0.970  0.020  1.090
 UIQ  N11  C12   single    1.459  0.020  1.459
 UIQ  N11  C15   single    1.458  0.020  1.458
 UIQ  C12  C13   single    1.522  0.020  1.522
 UIQ  C12  H121  single    0.970  0.020  1.090
 UIQ  C12  H122  single    0.970  0.020  1.090
 UIQ  C13  C14   single    1.541  0.020  1.541
 UIQ  C13  H131  single    0.970  0.020  1.090
 UIQ  C13  H132  single    0.970  0.020  1.090
 UIQ  C14  C15   single    1.533  0.020  1.533
 UIQ  C14  H141  single    0.970  0.020  1.090
 UIQ  C14  H142  single    0.970  0.020  1.090
 UIQ  C15  C16   single    1.536  0.020  1.536
 UIQ  C15  H15   single    0.970  0.020  1.090
 UIQ  C16  C17   single    1.533  0.020  1.533
 UIQ  C16  C22   single    1.529  0.020  1.529
 UIQ  C16  H16   single    0.970  0.020  1.090
 UIQ  C17  N19   single    1.450  0.020  1.450
 UIQ  C17  C18   single    1.537  0.020  1.537
 UIQ  C17  H17   single    0.970  0.020  1.090
 UIQ  N19  C20   single    1.349  0.020  1.349
 UIQ  N19  C23   single    1.445  0.020  1.445
 UIQ  C20  O21   double    1.219  0.020  1.219
 UIQ  C20  C22   single    1.514  0.020  1.514
 UIQ  C22  H22   single    0.970  0.020  1.090
 UIQ  C23  C24   single    1.508  0.020  1.508
 UIQ  C23  H231  single    0.970  0.020  1.090
 UIQ  C23  H232  single    0.970  0.020  1.090
 UIQ  C24  C32   aromatic  1.387  0.020  1.387
 UIQ  C24  C25   aromatic  1.406  0.020  1.406
 UIQ  C32  C31   aromatic  1.402  0.020  1.402
 UIQ  C32  H32   single    0.930  0.020  1.080
 UIQ  C31  C30   aromatic  1.371  0.020  1.371
 UIQ  C31  H31   single    0.930  0.020  1.080
 UIQ  C30  O29   single    1.356  0.020  1.356
 UIQ  C30  C26   aromatic  1.387  0.020  1.387
 UIQ  O29  C28   single    1.420  0.020  1.420
 UIQ  C28  O27   single    1.422  0.020  1.422
 UIQ  C28  H281  single    0.970  0.020  1.090
 UIQ  C28  H282  single    0.970  0.020  1.090
 UIQ  O27  C26   single    1.358  0.020  1.358
 UIQ  C26  C25   aromatic  1.369  0.020  1.369
 UIQ  C25  H25   single    0.930  0.020  1.080
 UIQ  C18  C41   single    1.525  0.020  1.525
 UIQ  C18  C42   single    1.524  0.020  1.524
 UIQ  C18  H18   single    0.970  0.020  1.090
 UIQ  C41  H411  single    0.970  0.020  1.090
 UIQ  C41  H412  single    0.970  0.020  1.090
 UIQ  C41  H413  single    0.970  0.020  1.090
 UIQ  C42  H421  single    0.970  0.020  1.090
 UIQ  C42  H422  single    0.970  0.020  1.090
 UIQ  C42  H423  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
 UIQ  HN1   N1   C3    111.13  3.000
 UIQ  C4    C3   N2    115.11  3.000
 UIQ  C4    C3   N1    118.88  3.000
 UIQ  N2    C3   N1    125.97  3.000
 UIQ  HN22  N2   HN21  113.53  3.000
 UIQ  HN22  N2   C3    118.39  3.000
 UIQ  HN21  N2   C3    117.27  3.000
 UIQ  C5    C4   C9    118.35  3.000
 UIQ  C5    C4   C3    121.80  3.000
 UIQ  C9    C4   C3    119.85  3.000
 UIQ  H9    C9   C8    120.03  3.000
 UIQ  H9    C9   C4    119.36  3.000
 UIQ  C8    C9   C4    120.60  3.000
 UIQ  H8    C8   C7    119.64  3.000
 UIQ  H8    C8   C9    119.20  3.000
 UIQ  C7    C8   C9    121.16  3.000
 UIQ  C10   C7   C6    121.84  3.000
 UIQ  C10   C7   C8    120.02  3.000
 UIQ  C6    C7   C8    118.15  3.000
 UIQ  H6    C6   C5    118.93  3.000
 UIQ  H6    C6   C7    120.11  3.000
 UIQ  C5    C6   C7    120.95  3.000
 UIQ  H5    C5   C6    118.64  3.000
 UIQ  H5    C5   C4    120.57  3.000
 UIQ  C6    C5   C4    120.77  3.000
 UIQ  H10   C10  C22   108.03  3.000
 UIQ  H10   C10  N11   108.90  3.000
 UIQ  C22   C10  N11   105.65  3.000
 UIQ  H10   C10  C7    107.21  3.000
 UIQ  C22   C10  C7    114.72  3.000
 UIQ  N11   C10  C7    112.17  3.000
 UIQ  C15   N11  C12   105.82  3.000
 UIQ  C15   N11  C10   108.17  3.000
 UIQ  C12   N11  C10   115.46  3.000
 UIQ  H122  C12  H121  107.24  3.000
 UIQ  H122  C12  C13   112.96  3.000
 UIQ  H121  C12  C13   110.46  3.000
 UIQ  H122  C12  N11   110.91  3.000
 UIQ  H121  C12  N11   112.53  3.000
 UIQ  C13   C12  N11   102.82  3.000
 UIQ  H132  C13  H131  107.50  3.000
 UIQ  H132  C13  C14   110.20  3.000
 UIQ  H131  C13  C14   112.98  3.000
 UIQ  H132  C13  C12   109.99  3.000
 UIQ  H131  C13  C12   112.06  3.000
 UIQ  C14   C13  C12   104.12  3.000
 UIQ  H142  C14  H141  106.66  3.000
 UIQ  H142  C14  C15   111.83  3.000
 UIQ  H141  C14  C15   110.72  3.000
 UIQ  H142  C14  C13   111.41  3.000
 UIQ  H141  C14  C13   111.81  3.000
 UIQ  C15   C14  C13   104.51  3.000
 UIQ  H15   C15  C16   108.55  3.000
 UIQ  H15   C15  C14   111.70  3.000
 UIQ  C16   C15  C14   115.29  3.000
 UIQ  H15   C15  N11   110.18  3.000
 UIQ  C16   C15  N11   105.16  3.000
 UIQ  C14   C15  N11   105.67  3.000
 UIQ  H16   C16  C22   111.87  3.000
 UIQ  H16   C16  C17   111.26  3.000
 UIQ  C22   C16  C17   106.49  3.000
 UIQ  H16   C16  C15   109.98  3.000
 UIQ  C22   C16  C15   103.74  3.000
 UIQ  C17   C16  C15   113.25  3.000
 UIQ  H17   C17  C18   107.43  3.000
 UIQ  H17   C17  N19   109.19  3.000
 UIQ  C18   C17  N19   112.91  3.000
 UIQ  H17   C17  C16   109.97  3.000
 UIQ  C18   C17  C16   114.58  3.000
 UIQ  N19   C17  C16   102.66  3.000
 UIQ  C23   N19  C20   122.99  3.000
 UIQ  C23   N19  C17   121.84  3.000
 UIQ  C20   N19  C17   115.18  3.000
 UIQ  C22   C20  O21   126.36  3.000
 UIQ  C22   C20  N19   108.45  3.000
 UIQ  O21   C20  N19   125.18  3.000
 UIQ  H22   C22  C20   108.16  3.000
 UIQ  H22   C22  C16   113.25  3.000
 UIQ  C20   C22  C16   104.29  3.000
 UIQ  H22   C22  C10   109.21  3.000
 UIQ  C20   C22  C10   116.54  3.000
 UIQ  C16   C22  C10   105.46  3.000
 UIQ  H232  C23  H231  106.83  3.000
 UIQ  H232  C23  C24   110.62  3.000
 UIQ  H231  C23  C24   109.91  3.000
 UIQ  H232  C23  N19   108.45  3.000
 UIQ  H231  C23  N19   109.20  3.000
 UIQ  C24   C23  N19   111.69  3.000
 UIQ  C25   C24  C32   120.24  3.000
 UIQ  C25   C24  C23   119.21  3.000
 UIQ  C32   C24  C23   120.53  3.000
 UIQ  H32   C32  C31   118.75  3.000
 UIQ  H32   C32  C24   119.23  3.000
 UIQ  C31   C32  C24   122.02  3.000
 UIQ  H31   C31  C30   121.91  3.000
 UIQ  H31   C31  C32   121.42  3.000
 UIQ  C30   C31  C32   116.67  3.000
 UIQ  C26   C30  O29   109.42  3.000
 UIQ  C26   C30  C31   121.65  3.000
 UIQ  O29   C30  C31   128.91  3.000
 UIQ  C28   O29  C30   106.05  3.000
 UIQ  H282  C28  H281  110.61  3.000
 UIQ  H282  C28  O27   109.76  3.000
 UIQ  H281  C28  O27   109.77  3.000
 UIQ  H282  C28  O29   109.91  3.000
 UIQ  H281  C28  O29   109.94  3.000
 UIQ  O27   C28  O29   106.77  3.000
 UIQ  C26   O27  C28   106.10  3.000
 UIQ  C25   C26  O27   128.66  3.000
 UIQ  C25   C26  C30   122.29  3.000
 UIQ  O27   C26  C30   109.02  3.000
 UIQ  H25   C25  C26   121.58  3.000
 UIQ  H25   C25  C24   121.30  3.000
 UIQ  C26   C25  C24   117.12  3.000
 UIQ  H18   C18  C42   107.76  3.000
 UIQ  H18   C18  C41   107.05  3.000
 UIQ  C42   C18  C41   111.49  3.000
 UIQ  H18   C18  C17   107.46  3.000
 UIQ  C42   C18  C17   112.98  3.000
 UIQ  C41   C18  C17   109.82  3.000
 UIQ  H413  C41  H412  107.53  3.000
 UIQ  H413  C41  H411  107.31  3.000
 UIQ  H412  C41  H411  107.77  3.000
 UIQ  H413  C41  C18   111.72  3.000
 UIQ  H412  C41  C18   111.48  3.000
 UIQ  H411  C41  C18   110.83  3.000
 UIQ  H423  C42  H422  107.11  3.000
 UIQ  H423  C42  H421  107.23  3.000
 UIQ  H422  C42  H421  107.90  3.000
 UIQ  H423  C42  C18   110.45  3.000
 UIQ  H422  C42  C18   112.12  3.000
 UIQ  H421  C42  C18   111.80  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
 UIQ  CONST_01  C7    C8   C9   C4      0.00   0.0  0
 UIQ  CONST_02  C7    C6   C5   C4      0.00   0.0  0
 UIQ  CONST_03  C6    C5   C4   C9      0.00   0.0  0
 UIQ  CONST_04  C6    C7   C8   C9      0.00   0.0  0
 UIQ  CONST_05  C5    C4   C9   C8      0.00   0.0  0
 UIQ  CONST_06  C5    C6   C7   C8      0.00   0.0  0
 UIQ  CONST_07  C30   C31  C32  C24     0.00   0.0  0
 UIQ  CONST_08  C30   C26  C25  C24     0.00   0.0  0
 UIQ  CONST_09  C26   C25  C24  C32     0.00   0.0  0
 UIQ  CONST_10  C26   C30  C31  C32     0.00   0.0  0
 UIQ  CONST_11  C25   C24  C32  C31     0.00   0.0  0
 UIQ  CONST_12  C25   C26  C30  C31     0.00   0.0  0
 UIQ  CONST_13  C10   C7   C8   C9    180.00   0.0  0
 UIQ  CONST_14  C10   C7   C6   C5    180.00   0.0  0
 UIQ  CONST_15  C22   C20  N19  C17     0.00   0.0  0
 UIQ  CONST_16  C8    C9   C4   C3    180.00   0.0  0
 UIQ  CONST_17  C6    C5   C4   C3    180.00   0.0  0
 UIQ  CONST_18  C31   C32  C24  C23   180.00   0.0  0
 UIQ  CONST_19  C26   C25  C24  C23   180.00   0.0  0
 UIQ  CONST_20  O21   C20  N19  C17   180.00   0.0  0
 UIQ  CONST_21  C23   N19  C20  C22   180.00   0.0  0
 UIQ  CONST_22  H8    C8   C9   C4    180.00   0.0  0
 UIQ  CONST_23  H6    C6   C5   C4    180.00   0.0  0
 UIQ  CONST_24  H5    C5   C4   C9    180.00   0.0  0
 UIQ  CONST_25  H9    C9   C8   C7    180.00   0.0  0
 UIQ  CONST_26  H31   C31  C32  C24   180.00   0.0  0
 UIQ  CONST_27  H25   C25  C24  C32   180.00   0.0  0
 UIQ  CONST_28  H32   C32  C31  C30   180.00   0.0  0
 UIQ  CONST_29  C23   N19  C20  O21     0.00   0.0  0
 UIQ  CONST_30  HN1   N1   C3   C4    180.00   0.0  0
 UIQ  CONST_31  HN21  N2   C3   C4    180.00   0.0  0
 UIQ  Var_01    C13   C12  N11  C10   162.01  30.0  1
 UIQ  Var_02    C14   C13  C12  N11   -34.32  30.0  1
 UIQ  Var_03    C15   C14  C13  C12    14.37  30.0  1
 UIQ  Var_04    O27   C28  O29  C30   -15.61  30.0  1
 UIQ  Var_05    C26   C30  O29  C28     9.48  30.0  1
 UIQ  Var_06    C25   C26  O27  C28   171.35  30.0  1
 UIQ  Var_07    C24   C23  N19  C17   -83.40  30.0  3
 UIQ  Var_08    C32   C24  C23  N19   104.58  30.0  2
 UIQ  Var_09    C9    C4   C3   N1     25.74  30.0  2
 UIQ  Var_10    H411  C41  C18  C17  -175.89  30.0  3
 UIQ  Var_11    H421  C42  C18  C17   -60.40  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
 UIQ  chir_01  C10  C7   N11  C22  positiv
 UIQ  chir_02  C15  N11  C14  C16  negativ
 UIQ  chir_03  C16  C15  C17  C22  positiv
 UIQ  chir_04  C17  N19  C16  C18  negativ
 UIQ  chir_05  C22  C20  C16  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
 UIQ  plan-1  C3    0.020
 UIQ  plan-1  C4    0.020
 UIQ  plan-1  C9    0.020
 UIQ  plan-1  C8    0.020
 UIQ  plan-1  C7    0.020
 UIQ  plan-1  C6    0.020
 UIQ  plan-1  C5    0.020
 UIQ  plan-1  C10   0.020
 UIQ  plan-1  H9    0.020
 UIQ  plan-1  H8    0.020
 UIQ  plan-1  H6    0.020
 UIQ  plan-1  H5    0.020
 UIQ  plan-2  C23   0.020
 UIQ  plan-2  C24   0.020
 UIQ  plan-2  C32   0.020
 UIQ  plan-2  C31   0.020
 UIQ  plan-2  C30   0.020
 UIQ  plan-2  O29   0.020
 UIQ  plan-2  O27   0.020
 UIQ  plan-2  C26   0.020
 UIQ  plan-2  C25   0.020
 UIQ  plan-2  H32   0.020
 UIQ  plan-2  H31   0.020
 UIQ  plan-2  H25   0.020
 UIQ  plan-3  N1    0.020
 UIQ  plan-3  C3    0.020
 UIQ  plan-3  N2    0.020
 UIQ  plan-3  C4    0.020
 UIQ  plan-3  HN1   0.020
 UIQ  plan-3  HN21  0.020
 UIQ  plan-3  HN22  0.020
 UIQ  plan-4  C17   0.020
 UIQ  plan-4  N19   0.020
 UIQ  plan-4  C20   0.020
 UIQ  plan-4  O21   0.020
 UIQ  plan-4  C22   0.020
 UIQ  plan-4  C23   0.020

