# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version 1.18.1-3865-
#   - file written: Fri Jul  3 06:24:31 2020
#   Inital geometry file: a 154 line input string
#   Ligand name: 4-[(1R,3aS,4R,8aS,8bR)-2-(1,3-benzodioxol-5-ylmethyl)-1-cyclopropyl-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](C5CC5)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
 UIR  UIR  4-[(1R,3aS,4R,8aS,8bR)-2-(1,3-benzodioxol-5-ylmethyl)-1-cyclopropyl-3-oxodecahydropyrrolo[3,4-a]pyrrolizin-4-yl]benzenecarboximidamide  ligand  64  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_UIR
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
 UIR  N1    N  NH2   0  -0.804  -6.2475  7.9630  20.2653
 UIR  C3    C  C     0   0.326  -5.0058  8.4458  20.5593
 UIR  C4    C  CR6   0  -0.007  -3.9580  7.4068  20.7567
 UIR  C9    C  CR16  0  -0.267  -4.2630  6.1640  21.3082
 UIR  C8    C  CR16  0  -0.280  -3.2717  5.2149  21.5047
 UIR  C7    C  CR6   0   0.119  -1.9544  5.4805  21.1492
 UIR  C10   C  CR15  0  -0.094  -0.8572  4.4795  21.4028
 UIR  N11   N  N     0  -0.411  -1.3530  3.1066  21.3425
 UIR  C12   C  CH2   0  -0.329  -1.2532  2.5067  20.0209
 UIR  C13   C  CH2   0  -0.475   0.2044  2.0067  19.8802
 UIR  C14   C  CH2   0  -0.457   0.7259  1.9245  21.3279
 UIR  C15   C  C     0  -0.114  -0.4955  2.2929  22.1922
 UIR  C16   C  C     0  -0.257  -0.2217  3.1828  23.3859
 UIR  C18   C  CH1   0  -0.255  -1.0510  2.3847  25.6329
 UIR  C17   C  CR15  0  -0.028  -1.3730  3.1992  24.4110
 UIR  C42   C  CH2   0  -0.497  -2.1337  1.7354  26.4429
 UIR  C41   C  CH2   0  -0.487  -1.2509  0.9010  25.5694
 UIR  N19   N  NR5   0  -0.467  -1.5608  4.6185  24.6813
 UIR  C20   C  CR5   0   0.591  -0.9500  5.4379  23.8036
 UIR  O21   O  O     0  -0.479  -1.0161  6.6542  23.8139
 UIR  C22   C  C     0  -0.433  -0.1855  4.5985  22.8065
 UIR  C23   C  CH2   0  -0.412  -2.5274  5.1286  25.6353
 UIR  C24   C  CR6   0   0.121  -1.9065  5.8155  26.8284
 UIR  C25   C  CR16  0  -0.389  -1.3885  5.0465  27.8835
 UIR  C26   C  CR56  0   0.313  -0.8287  5.7166  28.9405
 UIR  O27   O  O     0  -0.487  -0.2909  5.2071  30.0781
 UIR  C28   C  CH2   0   0.067   0.3310  6.3023  30.7357
 UIR  O29   O  O     0  -0.486  -0.1997  7.4864  30.1566
 UIR  C30   C  CR56  0   0.289  -0.7745  7.1007  28.9896
 UIR  C31   C  CR16  0  -0.335  -1.2832  7.8755  27.9782
 UIR  C32   C  CR16  0  -0.308  -1.8502  7.2009  26.8896
 UIR  C6    C  CR16  0  -0.284  -1.6537  6.7165  20.5873
 UIR  C5    C  CR16  0  -0.283  -2.6381  7.6706  20.3964
 UIR  N2    N  N     0  -0.643  -4.8158  9.7037  20.6862
 UIR  HN11  H  HNH2  0   0.391  -6.3104  7.0978  19.7549
 UIR  HN12  H  HNH2  0   0.383  -6.9341  8.6498  19.9960
 UIR  H9    H  HCR6  0   0.256  -5.2790  5.9338  21.6032
 UIR  H8    H  HCR6  0   0.250  -3.5252  4.2517  21.9271
 UIR  H10   H  HCR5  0   0.248  -0.0702  4.6564  20.6550
 UIR  H121  H  HCH2  0   0.242  -1.5410  3.2194  19.2469
 UIR  H122  H  HCH2  0   0.238  -1.9495  1.6668  19.9601
 UIR  H131  H  HCH2  0   0.235   0.8025  2.7020  19.2907
 UIR  H132  H  HCH2  0   0.240   0.2410  1.0450  19.3684
 UIR  H141  H  HCH2  0   0.236   1.5389  2.6367  21.4895
 UIR  H142  H  HCH2  0   0.243   1.1141  0.9382  21.5826
 UIR  H15   H  H     0   0.248  -1.0273  1.3799  22.4808
 UIR  H16   H  H     0   0.272   0.7140  2.9193  23.8824
 UIR  H18   H  HCH1  0   0.263  -0.1733  2.7259  26.1741
 UIR  H17   H  HCR5  0   0.246  -2.2876  2.7991  23.9500
 UIR  H421  H  HCH2  0   0.250  -3.1615  1.8806  26.1316
 UIR  H422  H  HCH2  0   0.258  -2.0014  1.6712  27.5157
 UIR  H411  H  HCH2  0   0.257  -0.5094  0.2686  26.0396
 UIR  H412  H  HCH2  0   0.248  -1.6837  0.4830  24.6686
 UIR  H22   H  H     0   0.290   0.8216  4.9998  22.6936
 UIR  H231  H  HCH2  0   0.271  -3.1345  4.2867  25.9663
 UIR  H232  H  HCH2  0   0.268  -3.1986  5.8214  25.1226
 UIR  H25   H  HCR6  0   0.276  -1.4419  3.9663  27.8671
 UIR  H281  H  HCH2  0   0.231   1.4148  6.2646  30.5765
 UIR  H282  H  HCH2  0   0.246   0.0997  6.2751  31.7998
 UIR  H31   H  HCR6  0   0.270  -1.2518  8.9560  28.0148
 UIR  H32   H  HCR6  0   0.250  -2.2501  7.7812  26.0694
 UIR  H6    H  HCR6  0   0.247  -0.6351  6.9374  20.2905
 UIR  H5    H  HCR6  0   0.257  -2.3763  8.6189  19.9428
 UIR  HN2   H  H     0   0.331  -3.8737  9.8928  21.0076

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
 UIR  N1   C3    single    1.364  0.020  1.364
 UIR  N1   HN11  single    0.890  0.020  1.040
 UIR  N1   HN12  single    0.890  0.020  1.040
 UIR  C3   C4    single    1.489  0.020  1.489
 UIR  C3   N2    double    1.278  0.020  1.278
 UIR  C4   C9    aromatic  1.393  0.020  1.393
 UIR  C4   C5    aromatic  1.393  0.020  1.393
 UIR  C9   C8    aromatic  1.386  0.020  1.386
 UIR  C9   H9    single    0.930  0.020  1.080
 UIR  C8   C7    aromatic  1.390  0.020  1.390
 UIR  C8   H8    single    0.930  0.020  1.080
 UIR  C7   C10   single    1.507  0.020  1.507
 UIR  C7   C6    aromatic  1.391  0.020  1.391
 UIR  C10  N11   single    1.461  0.020  1.461
 UIR  C10  C22   single    1.561  0.020  1.561
 UIR  C10  H10   single    0.970  0.020  1.090
 UIR  N11  C12   single    1.455  0.020  1.455
 UIR  N11  C15   single    1.456  0.020  1.456
 UIR  C12  C13   single    1.547  0.020  1.547
 UIR  C12  H121  single    0.970  0.020  1.090
 UIR  C12  H122  single    0.970  0.020  1.090
 UIR  C13  C14   single    1.541  0.020  1.541
 UIR  C13  H131  single    0.970  0.020  1.090
 UIR  C13  H132  single    0.970  0.020  1.090
 UIR  C14  C15   single    1.541  0.020  1.541
 UIR  C14  H141  single    0.970  0.020  1.090
 UIR  C14  H142  single    0.970  0.020  1.090
 UIR  C15  C16   single    1.514  0.020  1.514
 UIR  C15  H15   single    0.970  0.020  1.090
 UIR  C16  C17   single    1.542  0.020  1.542
 UIR  C16  C22   single    1.530  0.020  1.530
 UIR  C16  H16   single    0.970  0.020  1.090
 UIR  C18  C17   single    1.503  0.020  1.503
 UIR  C18  C42   single    1.500  0.020  1.500
 UIR  C18  C41   single    1.498  0.020  1.498
 UIR  C18  H18   single    0.970  0.020  1.090
 UIR  C17  N19   single    1.457  0.020  1.457
 UIR  C17  H17   single    0.970  0.020  1.090
 UIR  C42  C41   single    1.496  0.020  1.496
 UIR  C42  H421  single    0.970  0.020  1.090
 UIR  C42  H422  single    0.970  0.020  1.090
 UIR  C41  H411  single    0.970  0.020  1.090
 UIR  C41  H412  single    0.970  0.020  1.090
 UIR  N19  C20   single    1.347  0.020  1.347
 UIR  N19  C23   single    1.451  0.020  1.451
 UIR  C20  O21   double    1.218  0.020  1.218
 UIR  C20  C22   single    1.511  0.020  1.511
 UIR  C22  H22   single    0.970  0.020  1.090
 UIR  C23  C24   single    1.510  0.020  1.510
 UIR  C23  H231  single    0.970  0.020  1.090
 UIR  C23  H232  single    0.970  0.020  1.090
 UIR  C24  C25   aromatic  1.405  0.020  1.405
 UIR  C24  C32   aromatic  1.388  0.020  1.388
 UIR  C25  C26   aromatic  1.371  0.020  1.371
 UIR  C25  H25   single    0.930  0.020  1.080
 UIR  C26  O27   single    1.358  0.020  1.358
 UIR  C26  C30   aromatic  1.386  0.020  1.386
 UIR  O27  C28   single    1.421  0.020  1.421
 UIR  C28  O29   single    1.421  0.020  1.421
 UIR  C28  H281  single    0.970  0.020  1.090
 UIR  C28  H282  single    0.970  0.020  1.090
 UIR  O29  C30   single    1.357  0.020  1.357
 UIR  C30  C31   aromatic  1.372  0.020  1.372
 UIR  C31  C32   aromatic  1.401  0.020  1.401
 UIR  C31  H31   single    0.930  0.020  1.080
 UIR  C32  H32   single    0.930  0.020  1.080
 UIR  C6   C5    aromatic  1.384  0.020  1.384
 UIR  C6   H6    single    0.930  0.020  1.080
 UIR  C5   H5    single    0.930  0.020  1.080
 UIR  N2   HN2   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
 UIR  HN12  N1   HN11  114.06  3.000
 UIR  HN12  N1   C3    115.88  3.000
 UIR  HN11  N1   C3    118.06  3.000
 UIR  N2    C3   C4    124.67  3.000
 UIR  N2    C3   N1    120.33  3.000
 UIR  C4    C3   N1    114.97  3.000
 UIR  C5    C4   C9    118.59  3.000
 UIR  C5    C4   C3    120.01  3.000
 UIR  C9    C4   C3    121.40  3.000
 UIR  H9    C9   C8    119.13  3.000
 UIR  H9    C9   C4    120.18  3.000
 UIR  C8    C9   C4    120.68  3.000
 UIR  H8    C8   C7    119.48  3.000
 UIR  H8    C8   C9    119.82  3.000
 UIR  C7    C8   C9    120.70  3.000
 UIR  C6    C7   C10   120.07  3.000
 UIR  C6    C7   C8    118.56  3.000
 UIR  C10   C7   C8    121.34  3.000
 UIR  H10   C10  C22   106.93  3.000
 UIR  H10   C10  N11   111.46  3.000
 UIR  C22   C10  N11   104.77  3.000
 UIR  H10   C10  C7    107.44  3.000
 UIR  C22   C10  C7    114.47  3.000
 UIR  N11   C10  C7    111.73  3.000
 UIR  C15   N11  C12   105.03  3.000
 UIR  C15   N11  C10   107.54  3.000
 UIR  C12   N11  C10   113.69  3.000
 UIR  H122  C12  H121  107.13  3.000
 UIR  H122  C12  C13   110.30  3.000
 UIR  H121  C12  C13   113.28  3.000
 UIR  H122  C12  N11   108.89  3.000
 UIR  H121  C12  N11   110.92  3.000
 UIR  C13   C12  N11   106.29  3.000
 UIR  H132  C13  H131  106.87  3.000
 UIR  H132  C13  C14   112.50  3.000
 UIR  H131  C13  C14   110.87  3.000
 UIR  H132  C13  C12   111.06  3.000
 UIR  H131  C13  C12   111.10  3.000
 UIR  C14   C13  C12   104.52  3.000
 UIR  H142  C14  H141  106.87  3.000
 UIR  H142  C14  C15   111.56  3.000
 UIR  H141  C14  C15   110.55  3.000
 UIR  H142  C14  C13   112.85  3.000
 UIR  H141  C14  C13   110.85  3.000
 UIR  C15   C14  C13   104.23  3.000
 UIR  H15   C15  C16   111.72  3.000
 UIR  H15   C15  C14   109.47  3.000
 UIR  C16   C15  C14   116.06  3.000
 UIR  H15   C15  N11   109.50  3.000
 UIR  C16   C15  N11   103.78  3.000
 UIR  C14   C15  N11   105.85  3.000
 UIR  H16   C16  C22   112.04  3.000
 UIR  H16   C16  C17   109.90  3.000
 UIR  C22   C16  C17   105.04  3.000
 UIR  H16   C16  C15   111.83  3.000
 UIR  C22   C16  C15   104.46  3.000
 UIR  C17   C16  C15   113.30  3.000
 UIR  H18   C18  C41   116.10  3.000
 UIR  H18   C18  C42   116.76  3.000
 UIR  C41   C18  C42    59.87  3.000
 UIR  H18   C18  C17   114.07  3.000
 UIR  C41   C18  C17   118.26  3.000
 UIR  C42   C18  C17   121.25  3.000
 UIR  H17   C17  N19   108.97  3.000
 UIR  H17   C17  C18   108.77  3.000
 UIR  N19   C17  C18   113.86  3.000
 UIR  H17   C17  C16   109.79  3.000
 UIR  N19   C17  C16   103.30  3.000
 UIR  C18   C17  C16   112.01  3.000
 UIR  H422  C42  H421  114.11  3.000
 UIR  H422  C42  C41   118.24  3.000
 UIR  H421  C42  C41   117.81  3.000
 UIR  H422  C42  C18   118.20  3.000
 UIR  H421  C42  C18   118.13  3.000
 UIR  C41   C42  C18    60.02  3.000
 UIR  H412  C41  H411  114.19  3.000
 UIR  H412  C41  C42   117.70  3.000
 UIR  H411  C41  C42   118.46  3.000
 UIR  H412  C41  C18   118.07  3.000
 UIR  H411  C41  C18   117.96  3.000
 UIR  C42   C41  C18    60.11  3.000
 UIR  C23   N19  C20   121.11  3.000
 UIR  C23   N19  C17   123.39  3.000
 UIR  C20   N19  C17   114.41  3.000
 UIR  C22   C20  O21   126.00  3.000
 UIR  C22   C20  N19   108.75  3.000
 UIR  O21   C20  N19   125.26  3.000
 UIR  H22   C22  C20   109.35  3.000
 UIR  H22   C22  C16   113.69  3.000
 UIR  C20   C22  C16   104.61  3.000
 UIR  H22   C22  C10   109.42  3.000
 UIR  C20   C22  C10   114.71  3.000
 UIR  C16   C22  C10   105.06  3.000
 UIR  H232  C23  H231  106.88  3.000
 UIR  H232  C23  C24   109.57  3.000
 UIR  H231  C23  C24   109.91  3.000
 UIR  H232  C23  N19   108.89  3.000
 UIR  H231  C23  N19   107.42  3.000
 UIR  C24   C23  N19   113.92  3.000
 UIR  C32   C24  C25   119.90  3.000
 UIR  C32   C24  C23   120.37  3.000
 UIR  C25   C24  C23   119.74  3.000
 UIR  H25   C25  C26   121.33  3.000
 UIR  H25   C25  C24   121.14  3.000
 UIR  C26   C25  C24   117.52  3.000
 UIR  C30   C26  O27   109.25  3.000
 UIR  C30   C26  C25   122.10  3.000
 UIR  O27   C26  C25   128.63  3.000
 UIR  C28   O27  C26   105.78  3.000
 UIR  H282  C28  H281  110.55  3.000
 UIR  H282  C28  O29   109.85  3.000
 UIR  H281  C28  O29   109.80  3.000
 UIR  H282  C28  O27   109.87  3.000
 UIR  H281  C28  O27   109.82  3.000
 UIR  O29   C28  O27   106.87  3.000
 UIR  C30   O29  C28   105.77  3.000
 UIR  C31   C30  O29   129.09  3.000
 UIR  C31   C30  C26   121.56  3.000
 UIR  O29   C30  C26   109.33  3.000
 UIR  H31   C31  C32   121.28  3.000
 UIR  H31   C31  C30   121.90  3.000
 UIR  C32   C31  C30   116.82  3.000
 UIR  H32   C32  C31   118.73  3.000
 UIR  H32   C32  C24   119.16  3.000
 UIR  C31   C32  C24   122.11  3.000
 UIR  H6    C6   C5    119.35  3.000
 UIR  H6    C6   C7    119.67  3.000
 UIR  C5    C6   C7    120.98  3.000
 UIR  H5    C5   C6    119.30  3.000
 UIR  H5    C5   C4    120.19  3.000
 UIR  C6    C5   C4    120.50  3.000
 UIR  HN2   N2   C3    110.69  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
 UIR  CONST_01  C7    C8   C9   C4      0.00   0.0  0
 UIR  CONST_02  C7    C6   C5   C4      0.00   0.0  0
 UIR  CONST_03  C6    C5   C4   C9      0.00   0.0  0
 UIR  CONST_04  C6    C7   C8   C9      0.00   0.0  0
 UIR  CONST_05  C5    C4   C9   C8      0.00   0.0  0
 UIR  CONST_06  C5    C6   C7   C8      0.00   0.0  0
 UIR  CONST_07  C30   C26  C25  C24     0.00   0.0  0
 UIR  CONST_08  C30   C31  C32  C24     0.00   0.0  0
 UIR  CONST_09  C31   C32  C24  C25     0.00   0.0  0
 UIR  CONST_10  C31   C30  C26  C25     0.00   0.0  0
 UIR  CONST_11  C32   C24  C25  C26     0.00   0.0  0
 UIR  CONST_12  C32   C31  C30  C26     0.00   0.0  0
 UIR  CONST_13  C10   C7   C8   C9    180.00   0.0  0
 UIR  CONST_14  C5    C6   C7   C10   180.00   0.0  0
 UIR  CONST_15  C22   C20  N19  C17     0.00   0.0  0
 UIR  CONST_16  C8    C9   C4   C3    180.00   0.0  0
 UIR  CONST_17  C6    C5   C4   C3    180.00   0.0  0
 UIR  CONST_18  C26   C25  C24  C23   180.00   0.0  0
 UIR  CONST_19  C31   C32  C24  C23   180.00   0.0  0
 UIR  CONST_20  O21   C20  N19  C17   180.00   0.0  0
 UIR  CONST_21  C23   N19  C20  C22   180.00   0.0  0
 UIR  CONST_22  H8    C8   C9   C4    180.00   0.0  0
 UIR  CONST_23  H6    C6   C5   C4    180.00   0.0  0
 UIR  CONST_24  H5    C5   C4   C9    180.00   0.0  0
 UIR  CONST_25  H9    C9   C8   C7    180.00   0.0  0
 UIR  CONST_26  H31   C31  C32  C24   180.00   0.0  0
 UIR  CONST_27  H32   C32  C24  C25   180.00   0.0  0
 UIR  CONST_28  H25   C25  C26  O27     0.00   0.0  0
 UIR  CONST_29  C23   N19  C20  O21     0.00   0.0  0
 UIR  CONST_31  HN12  N1   C3   C4    180.00   0.0  0
 UIR  CONST_32  HN2   N2   C3   C4      0.00   0.0  0
 UIR  Var_01    C13   C12  N11  C10    81.83  30.0  1
 UIR  Var_02    C14   C13  C12  N11    19.02  30.0  1
 UIR  Var_03    C15   C14  C13  C12     3.59  30.0  1
 UIR  Var_04    C41   C42  C18  C17   106.74  30.0  1
 UIR  Var_05    O29   C28  O27  C26    16.89  30.0  1
 UIR  Var_06    C30   C26  O27  C28   -10.64  30.0  1
 UIR  Var_07    C31   C30  O29  C28  -171.24  30.0  1
 UIR  Var_08    C24   C23  N19  C17   114.25  30.0  3
 UIR  Var_09    C25   C24  C23  N19   -79.45  30.0  2
 UIR  Var_10    H411  C41  C42  C18   107.67  30.0  1
 UIR  Var_11    C9    C4   C3   N1    -32.93  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
 UIR  chir_01  C10  C7   N11  C22  positiv
 UIR  chir_02  C15  N11  C14  C16  negativ
 UIR  chir_03  C16  C15  C17  C22  positiv
 UIR  chir_05  C17  C16  C18  N19  negativ
 UIR  chir_06  C22  C10  C16  C20  positiv
 UIR  chir_07  C18  C17  C42  C41  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
 UIR  plan-1  C3    0.020
 UIR  plan-1  C4    0.020
 UIR  plan-1  C9    0.020
 UIR  plan-1  C8    0.020
 UIR  plan-1  C7    0.020
 UIR  plan-1  C10   0.020
 UIR  plan-1  C6    0.020
 UIR  plan-1  C5    0.020
 UIR  plan-1  H9    0.020
 UIR  plan-1  H8    0.020
 UIR  plan-1  H6    0.020
 UIR  plan-1  H5    0.020
 UIR  plan-2  C23   0.020
 UIR  plan-2  C24   0.020
 UIR  plan-2  C25   0.020
 UIR  plan-2  C26   0.020
 UIR  plan-2  O27   0.020
 UIR  plan-2  O29   0.020
 UIR  plan-2  C30   0.020
 UIR  plan-2  C31   0.020
 UIR  plan-2  C32   0.020
 UIR  plan-2  H25   0.020
 UIR  plan-2  H31   0.020
 UIR  plan-2  H32   0.020
 UIR  plan-3  N1    0.020
 UIR  plan-3  C3    0.020
 UIR  plan-3  C4    0.020
 UIR  plan-3  N2    0.020
 UIR  plan-3  HN11  0.020
 UIR  plan-3  HN12  0.020
 UIR  plan-3  HN2   0.020
 UIR  plan-4  C17   0.020
 UIR  plan-4  N19   0.020
 UIR  plan-4  C20   0.020
 UIR  plan-4  O21   0.020
 UIR  plan-4  C22   0.020
 UIR  plan-4  C23   0.020

