# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Fri May  8 20:10:28 2020
#   Inital geometry file: a 165 line input string
#   Ligand name: N',N'-{[(2R)-3-aminopropane-1,2-diyl]bis(oxymethanediylbenzene-3,1-diyl)}dithiophene-2-carboximidamide
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: NC[C@H](COCc1cccc(NC(=N)c2sccc2)c1)OCc3cccc(c3)N=C(N)c4sccc4
#
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
 I5U  I5U  N',N'-{[(2R)-3-aminopropane-1,2-diyl]bis(oxymethanediylbenzene-3,1-diyl)}dithiophene-2-carboximidamide  ligand  65  36  .  2021-08-11  2021-08-11  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_I5U
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
 I5U  N26   N  NH2   0  -0.807  -8.4796   1.1217   2.5194
 I5U  C26   C  C     0   0.401  -7.4695   0.6978   1.7212
 I5U  C25   C  CR5   0  -0.283  -7.8498   0.5574   0.3019
 I5U  S21   S  S2    0   0.261  -7.1768  -0.6570  -0.7180
 I5U  C22   C  CR15  0  -0.454  -8.1711  -0.1912  -2.0255
 I5U  C23   C  CR15  0  -0.182  -8.9762   0.8610  -1.7056
 I5U  C24   C  CR15  0  -0.206  -8.7974   1.2851  -0.3660
 I5U  N27   N  N     0  -0.467  -6.3151   0.4675   2.2283
 I5U  C31   C  CR6   0   0.213  -5.1871   0.2661   1.4407
 I5U  C32   C  CR16  0  -0.293  -4.7142   1.2443   0.5594
 I5U  C33   C  CR16  0  -0.232  -3.5595   1.0178  -0.1691
 I5U  C34   C  CR16  0  -0.331  -2.8524  -0.1717  -0.0384
 I5U  C36   C  CR16  0  -0.351  -4.4517  -0.9091   1.5909
 I5U  C35   C  CR6   0   0.066  -3.2991  -1.1450   0.8491
 I5U  C37   C  CH2   0  -0.169  -2.5953  -2.4699   1.0074
 I5U  O38   O  O2    0  -0.497  -1.2585  -2.3733   0.5957
 I5U  C20   C  CH1   0  -0.002  -0.7379  -3.4377  -0.1701
 I5U  C21   C  CH2   0  -0.282  -0.1381  -4.5353   0.7025
 I5U  N22   N  NH2   0  -0.791  -1.1662  -5.2053   1.4806
 I5U  C19   C  CH2   0  -0.154   0.2709  -2.8749  -1.1513
 I5U  O18   O  O2    0  -0.485   1.4000  -2.4011  -0.4638
 I5U  C17   C  CH2   0  -0.185   2.4168  -1.9521  -1.3231
 I5U  C15   C  CR6   0   0.089   3.6677  -1.7051  -0.5272
 I5U  C14   C  CR16  0  -0.318   4.1268  -2.6661   0.3673
 I5U  C13   C  CR16  0  -0.230   5.3017  -2.4358   1.0683
 I5U  C12   C  CR16  0  -0.371   6.0175  -1.2662   0.8831
 I5U  C16   C  CR16  0  -0.385   4.3750  -0.5216  -0.7103
 I5U  C11   C  CR6   0   0.395   5.5639  -0.2937  -0.0127
 I5U  N07   N  NH1   0  -0.755   6.3548   0.8434  -0.1539
 I5U  C06   C  C     0   0.420   6.1330   1.9857  -0.8760
 I5U  N06   N  N     0  -0.635   5.0306   2.2270  -1.4702
 I5U  C05   C  CR5   0  -0.295   7.2886   2.9053  -0.8922
 I5U  S01   S  S2    0   0.241   8.9168   2.3380  -0.9585
 I5U  C02   C  CR15  0  -0.457   9.5329   3.9323  -0.9787
 I5U  C03   C  CR15  0  -0.176   8.5357   4.8597  -0.9414
 I5U  C04   C  CR15  0  -0.205   7.2470   4.2707  -0.8944
 I5U  H261  H  HNH2  0   0.401  -9.4295   0.9189   2.2585
 I5U  H262  H  HNH2  0   0.392  -8.2988   1.1463   3.5103
 I5U  H24   H  HCR5  0   0.275  -9.3407   2.1059   0.0812
 I5U  H22   H  HCR5  0   0.302  -8.1023  -0.7119  -2.9684
 I5U  H23   H  HCR5  0   0.273  -9.6699   1.3164  -2.3968
 I5U  H32   H  HCR6  0   0.250  -5.2544   2.1771   0.4521
 I5U  H36   H  HCR6  0   0.237  -4.8030  -1.6563   2.2950
 I5U  H33   H  HCR6  0   0.248  -3.2010   1.7801  -0.8498
 I5U  H34   H  HCR6  0   0.245  -1.9526  -0.3267  -0.6182
 I5U  H371  H  HCH2  0   0.222  -2.6647  -2.8000   2.0497
 I5U  H372  H  HCH2  0   0.216  -3.1315  -3.2255   0.4182
 I5U  H20   H  HCH1  0   0.215  -1.5376  -3.8810  -0.7852
 I5U  H211  H  HCH2  0   0.193   0.4332  -5.2137   0.0524
 I5U  H212  H  HCH2  0   0.226   0.5818  -4.0883   1.3907
 I5U  H191  H  HCH2  0   0.206   0.5490  -3.6681  -1.8598
 I5U  H192  H  HCH2  0   0.217  -0.2011  -2.0746  -1.7390
 I5U  H221  H  HNH2  0   0.339  -1.7593  -5.7454   0.8626
 I5U  H222  H  HNH2  0   0.351  -0.7331  -5.8772   2.1012
 I5U  H171  H  HCH2  0   0.216   2.6193  -2.7068  -2.0976
 I5U  H172  H  HCH2  0   0.220   2.1159  -1.0370  -1.8515
 I5U  H14   H  HCR6  0   0.247   3.5772  -3.5865   0.5165
 I5U  H16   H  HCR6  0   0.285   3.9986   0.2309  -1.3856
 I5U  H13   H  HCR6  0   0.256   5.6710  -3.1762   1.7660
 I5U  H12   H  HCR6  0   0.266   6.9379  -1.1063   1.4329
 I5U  H07   H  HNH1  0   0.410   7.1659   0.8550   0.4446
 I5U  H06   H  H     0   0.348   5.0974   3.0891  -1.9986
 I5U  H04   H  HCR5  0   0.278   6.3283   4.8386  -0.8431
 I5U  H02   H  HCR5  0   0.306  10.5977   4.1008  -1.0250
 I5U  H03   H  HCR5  0   0.275   8.7125   5.9252  -0.9432

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
 I5U  N26  C26   single    1.355  0.020  1.355
 I5U  C26  C25   single    1.476  0.020  1.476
 I5U  C26  N27   double    1.282  0.020  1.282
 I5U  C25  S21   aromatic  1.723  0.020  1.723
 I5U  C25  C24   aromatic  1.369  0.020  1.369
 I5U  S21  C22   aromatic  1.707  0.020  1.707
 I5U  C22  C23   aromatic  1.363  0.020  1.363
 I5U  C23  C24   aromatic  1.416  0.020  1.416
 I5U  N27  C31   single    1.390  0.020  1.390
 I5U  C31  C32   aromatic  1.399  0.020  1.399
 I5U  C31  C36   aromatic  1.394  0.020  1.394
 I5U  C32  C33   aromatic  1.384  0.020  1.384
 I5U  C33  C34   aromatic  1.390  0.020  1.390
 I5U  C34  C35   aromatic  1.391  0.020  1.391
 I5U  C36  C35   aromatic  1.391  0.020  1.391
 I5U  C35  C37   single    1.509  0.020  1.509
 I5U  C37  O38   single    1.402  0.020  1.402
 I5U  O38  C20   single    1.411  0.020  1.411
 I5U  C20  C21   single    1.525  0.020  1.525
 I5U  C20  C19   single    1.516  0.020  1.516
 I5U  C21  N22   single    1.453  0.020  1.453
 I5U  C19  O18   single    1.404  0.020  1.404
 I5U  O18  C17   single    1.405  0.020  1.405
 I5U  C17  C15   single    1.503  0.020  1.503
 I5U  C15  C14   aromatic  1.391  0.020  1.391
 I5U  C15  C16   aromatic  1.391  0.020  1.391
 I5U  C14  C13   aromatic  1.387  0.020  1.387
 I5U  C13  C12   aromatic  1.384  0.020  1.384
 I5U  C12  C11   aromatic  1.398  0.020  1.398
 I5U  C16  C11   aromatic  1.397  0.020  1.397
 I5U  C11  N07   single    1.392  0.020  1.392
 I5U  N07  C06   single    1.370  0.020  1.370
 I5U  C06  N06   double    1.275  0.020  1.275
 I5U  C06  C05   single    1.477  0.020  1.477
 I5U  C05  S01   aromatic  1.725  0.020  1.725
 I5U  C05  C04   aromatic  1.366  0.020  1.366
 I5U  S01  C02   aromatic  1.709  0.020  1.709
 I5U  C02  C03   aromatic  1.362  0.020  1.362
 I5U  C03  C04   aromatic  1.418  0.020  1.418
 I5U  N26  H261  single    0.890  0.020  1.040
 I5U  N26  H262  single    0.890  0.020  1.040
 I5U  C24  H24   single    0.930  0.020  1.080
 I5U  C22  H22   single    0.930  0.020  1.080
 I5U  C23  H23   single    0.930  0.020  1.080
 I5U  C32  H32   single    0.930  0.020  1.080
 I5U  C36  H36   single    0.930  0.020  1.080
 I5U  C33  H33   single    0.930  0.020  1.080
 I5U  C34  H34   single    0.930  0.020  1.080
 I5U  C37  H371  single    0.970  0.020  1.090
 I5U  C37  H372  single    0.970  0.020  1.090
 I5U  C20  H20   single    0.970  0.020  1.090
 I5U  C21  H211  single    0.970  0.020  1.090
 I5U  C21  H212  single    0.970  0.020  1.090
 I5U  C19  H191  single    0.970  0.020  1.090
 I5U  C19  H192  single    0.970  0.020  1.090
 I5U  N22  H221  single    0.890  0.020  1.040
 I5U  N22  H222  single    0.890  0.020  1.040
 I5U  C17  H171  single    0.970  0.020  1.090
 I5U  C17  H172  single    0.970  0.020  1.090
 I5U  C14  H14   single    0.930  0.020  1.080
 I5U  C16  H16   single    0.930  0.020  1.080
 I5U  C13  H13   single    0.930  0.020  1.080
 I5U  C12  H12   single    0.930  0.020  1.080
 I5U  N07  H07   single    0.860  0.020  1.020
 I5U  N06  H06   single    0.890  0.020  1.040
 I5U  C04  H04   single    0.930  0.020  1.080
 I5U  C02  H02   single    0.930  0.020  1.080
 I5U  C03  H03   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
 I5U  H262  N26  H261  115.44  3.000
 I5U  H262  N26  C26   116.94  3.000
 I5U  H261  N26  C26   119.21  3.000
 I5U  N27   C26  C25   126.54  3.000
 I5U  N27   C26  N26   119.63  3.000
 I5U  C25   C26  N26   113.83  3.000
 I5U  C24   C25  S21   110.87  3.000
 I5U  C24   C25  C26   126.65  3.000
 I5U  S21   C25  C26   122.39  3.000
 I5U  C22   S21  C25    91.92  3.000
 I5U  H22   C22  C23   127.96  3.000
 I5U  H22   C22  S21   120.02  3.000
 I5U  C23   C22  S21   112.01  3.000
 I5U  H23   C23  C24   124.06  3.000
 I5U  H23   C23  C22   123.69  3.000
 I5U  C24   C23  C22   112.24  3.000
 I5U  H24   C24  C23   123.72  3.000
 I5U  H24   C24  C25   123.34  3.000
 I5U  C23   C24  C25   112.94  3.000
 I5U  C31   N27  C26   122.18  3.000
 I5U  C36   C31  C32   118.62  3.000
 I5U  C36   C31  N27   119.26  3.000
 I5U  C32   C31  N27   121.99  3.000
 I5U  H32   C32  C33   120.32  3.000
 I5U  H32   C32  C31   119.74  3.000
 I5U  C33   C32  C31   119.94  3.000
 I5U  H33   C33  C34   119.54  3.000
 I5U  H33   C33  C32   119.46  3.000
 I5U  C34   C33  C32   121.00  3.000
 I5U  H34   C34  C35   120.60  3.000
 I5U  H34   C34  C33   119.70  3.000
 I5U  C35   C34  C33   119.70  3.000
 I5U  H36   C36  C35   119.84  3.000
 I5U  H36   C36  C31   118.66  3.000
 I5U  C35   C36  C31   121.50  3.000
 I5U  C37   C35  C36   118.66  3.000
 I5U  C37   C35  C34   122.11  3.000
 I5U  C36   C35  C34   119.20  3.000
 I5U  H372  C37  H371  105.80  3.000
 I5U  H372  C37  O38   110.82  3.000
 I5U  H371  C37  O38   111.13  3.000
 I5U  H372  C37  C35   108.67  3.000
 I5U  H371  C37  C35   109.57  3.000
 I5U  O38   C37  C35   110.70  3.000
 I5U  C20   O38  C37   117.34  3.000
 I5U  H20   C20  C19   105.73  3.000
 I5U  H20   C20  C21   108.38  3.000
 I5U  C19   C20  C21   112.08  3.000
 I5U  H20   C20  O38   109.80  3.000
 I5U  C19   C20  O38   108.47  3.000
 I5U  C21   C20  O38   112.18  3.000
 I5U  H212  C21  H211  106.42  3.000
 I5U  H212  C21  N22   108.53  3.000
 I5U  H211  C21  N22   113.56  3.000
 I5U  H212  C21  C20   108.99  3.000
 I5U  H211  C21  C20   108.06  3.000
 I5U  N22   C21  C20   111.10  3.000
 I5U  H222  N22  H221  105.72  3.000
 I5U  H222  N22  C21   109.37  3.000
 I5U  H221  N22  C21   109.48  3.000
 I5U  H192  C19  H191  106.82  3.000
 I5U  H192  C19  O18   111.18  3.000
 I5U  H191  C19  O18   110.83  3.000
 I5U  H192  C19  C20   109.31  3.000
 I5U  H191  C19  C20   108.52  3.000
 I5U  O18   C19  C20   110.09  3.000
 I5U  C17   O18  C19   112.97  3.000
 I5U  H172  C17  H171  106.45  3.000
 I5U  H172  C17  C15   110.23  3.000
 I5U  H171  C17  C15   109.41  3.000
 I5U  H172  C17  O18   111.23  3.000
 I5U  H171  C17  O18   110.15  3.000
 I5U  C15   C17  O18   109.32  3.000
 I5U  C16   C15  C14   120.31  3.000
 I5U  C16   C15  C17   119.56  3.000
 I5U  C14   C15  C17   120.12  3.000
 I5U  H14   C14  C13   120.11  3.000
 I5U  H14   C14  C15   120.56  3.000
 I5U  C13   C14  C15   119.33  3.000
 I5U  H13   C13  C12   119.21  3.000
 I5U  H13   C13  C14   120.07  3.000
 I5U  C12   C13  C14   120.72  3.000
 I5U  H12   C12  C11   119.86  3.000
 I5U  H12   C12  C13   119.74  3.000
 I5U  C11   C12  C13   120.40  3.000
 I5U  H16   C16  C11   119.71  3.000
 I5U  H16   C16  C15   119.90  3.000
 I5U  C11   C16  C15   120.39  3.000
 I5U  N07   C11  C16   124.47  3.000
 I5U  N07   C11  C12   116.67  3.000
 I5U  C16   C11  C12   118.85  3.000
 I5U  H07   N07  C06   115.71  3.000
 I5U  H07   N07  C11   113.97  3.000
 I5U  C06   N07  C11   129.99  3.000
 I5U  C05   C06  N06   123.60  3.000
 I5U  C05   C06  N07   113.48  3.000
 I5U  N06   C06  N07   122.92  3.000
 I5U  H06   N06  C06   110.29  3.000
 I5U  C04   C05  S01   110.93  3.000
 I5U  C04   C05  C06   126.77  3.000
 I5U  S01   C05  C06   122.28  3.000
 I5U  C02   S01  C05    91.95  3.000
 I5U  H02   C02  C03   128.12  3.000
 I5U  H02   C02  S01   120.12  3.000
 I5U  C03   C02  S01   111.76  3.000
 I5U  H03   C03  C04   123.96  3.000
 I5U  H03   C03  C02   123.48  3.000
 I5U  C04   C03  C02   112.55  3.000
 I5U  H04   C04  C03   123.76  3.000
 I5U  H04   C04  C05   123.41  3.000
 I5U  C03   C04  C05   112.81  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
 I5U  CONST_01  C23   C22  S21  C25     0.00   0.0  0
 I5U  CONST_02  C22   C23  C24  C25     0.00   0.0  0
 I5U  CONST_03  C23   C24  C25  S21     0.00   0.0  0
 I5U  CONST_04  C24   C23  C22  S21     0.00   0.0  0
 I5U  CONST_05  C24   C25  S21  C22     0.00   0.0  0
 I5U  CONST_06  C34   C33  C32  C31     0.00   0.0  0
 I5U  CONST_07  C34   C35  C36  C31     0.00   0.0  0
 I5U  CONST_08  C35   C36  C31  C32     0.00   0.0  0
 I5U  CONST_09  C35   C34  C33  C32     0.00   0.0  0
 I5U  CONST_10  C36   C31  C32  C33     0.00   0.0  0
 I5U  CONST_11  C36   C35  C34  C33     0.00   0.0  0
 I5U  CONST_12  C12   C13  C14  C15     0.00   0.0  0
 I5U  CONST_13  C12   C11  C16  C15     0.00   0.0  0
 I5U  CONST_14  C11   C16  C15  C14     0.00   0.0  0
 I5U  CONST_15  C11   C12  C13  C14     0.00   0.0  0
 I5U  CONST_16  C16   C15  C14  C13     0.00   0.0  0
 I5U  CONST_17  C16   C11  C12  C13     0.00   0.0  0
 I5U  CONST_18  C03   C02  S01  C05     0.00   0.0  0
 I5U  CONST_19  C02   C03  C04  C05     0.00   0.0  0
 I5U  CONST_20  C03   C04  C05  S01     0.00   0.0  0
 I5U  CONST_21  C04   C03  C02  S01     0.00   0.0  0
 I5U  CONST_22  C04   C05  S01  C02     0.00   0.0  0
 I5U  CONST_23  C22   S21  C25  C26   180.00   0.0  0
 I5U  CONST_24  C23   C24  C25  C26   180.00   0.0  0
 I5U  CONST_25  C33   C32  C31  N27   180.00   0.0  0
 I5U  CONST_26  C35   C36  C31  N27   180.00   0.0  0
 I5U  CONST_27  C37   C35  C36  C31   180.00   0.0  0
 I5U  CONST_28  C37   C35  C34  C33   180.00   0.0  0
 I5U  CONST_29  C13   C14  C15  C17   180.00   0.0  0
 I5U  CONST_30  C11   C16  C15  C17   180.00   0.0  0
 I5U  CONST_31  N07   C11  C16  C15   180.00   0.0  0
 I5U  CONST_32  N07   C11  C12  C13   180.00   0.0  0
 I5U  CONST_33  C02   S01  C05  C06   180.00   0.0  0
 I5U  CONST_34  C03   C04  C05  C06   180.00   0.0  0
 I5U  CONST_35  H22   C22  S21  C25   180.00   0.0  0
 I5U  CONST_36  H23   C23  C24  C25   180.00   0.0  0
 I5U  CONST_37  H24   C24  C25  S21   180.00   0.0  0
 I5U  CONST_38  H33   C33  C32  C31   180.00   0.0  0
 I5U  CONST_39  H36   C36  C31  C32   180.00   0.0  0
 I5U  CONST_40  H34   C34  C33  C32   180.00   0.0  0
 I5U  CONST_41  H32   C32  C33  C34   180.00   0.0  0
 I5U  CONST_42  H13   C13  C14  C15   180.00   0.0  0
 I5U  CONST_43  H16   C16  C15  C14   180.00   0.0  0
 I5U  CONST_44  H12   C12  C13  C14   180.00   0.0  0
 I5U  CONST_45  H14   C14  C13  C12   180.00   0.0  0
 I5U  CONST_46  H02   C02  S01  C05   180.00   0.0  0
 I5U  CONST_47  H03   C03  C04  C05   180.00   0.0  0
 I5U  CONST_48  H04   C04  C05  S01   180.00   0.0  0
 I5U  CONST_49  C06   N07  C11  C12   180.00   0.0  0
 I5U  CONST_50  C06   N07  C11  C16     0.00   0.0  0
 I5U  CONST_51  C05   C06  N07  C11   180.00   0.0  0
 I5U  CONST_52  C31   N27  C26  C25     0.00   0.0  0
 I5U  CONST_53  H07   N07  C11  C12     0.00   0.0  0
 I5U  CONST_54  N06   C06  N07  C11     0.00   0.0  0
 I5U  CONST_55  C31   N27  C26  N26   180.00   0.0  0
 I5U  CONST_57  H262  N26  C26  C25   180.00   0.0  0
 I5U  CONST_58  H06   N06  C06  C05     0.00   0.0  0
 I5U  Var_01    S21   C25  C26  N26  -146.46  30.0  2
 I5U  Var_02    C32   C31  N27  C26    60.58  30.0  2
 I5U  Var_03    O38   C37  C35  C34    22.91  30.0  2
 I5U  Var_04    C14   C15  C17  O18    48.46  30.0  2
 I5U  Var_05    S01   C05  C06  N07    36.97  30.0  2
 I5U  Var_06    C15   C17  O18  C19  -169.65  30.0  3
 I5U  Var_07    H221  N22  C21  C20    68.96  30.0  3
 I5U  Var_08    H191  C19  O18  C17    55.66  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
 I5U  chir_01  C20  O38  C21  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
 I5U  plan-1  C26   0.020
 I5U  plan-1  C25   0.020
 I5U  plan-1  S21   0.020
 I5U  plan-1  C22   0.020
 I5U  plan-1  C23   0.020
 I5U  plan-1  C24   0.020
 I5U  plan-1  H24   0.020
 I5U  plan-1  H22   0.020
 I5U  plan-1  H23   0.020
 I5U  plan-2  C06   0.020
 I5U  plan-2  C05   0.020
 I5U  plan-2  S01   0.020
 I5U  plan-2  C02   0.020
 I5U  plan-2  C03   0.020
 I5U  plan-2  C04   0.020
 I5U  plan-2  H04   0.020
 I5U  plan-2  H02   0.020
 I5U  plan-2  H03   0.020
 I5U  plan-3  N27   0.020
 I5U  plan-3  C31   0.020
 I5U  plan-3  C32   0.020
 I5U  plan-3  C33   0.020
 I5U  plan-3  C34   0.020
 I5U  plan-3  C36   0.020
 I5U  plan-3  C35   0.020
 I5U  plan-3  C37   0.020
 I5U  plan-3  H32   0.020
 I5U  plan-3  H36   0.020
 I5U  plan-3  H33   0.020
 I5U  plan-3  H34   0.020
 I5U  plan-4  C17   0.020
 I5U  plan-4  C15   0.020
 I5U  plan-4  C14   0.020
 I5U  plan-4  C13   0.020
 I5U  plan-4  C12   0.020
 I5U  plan-4  C16   0.020
 I5U  plan-4  C11   0.020
 I5U  plan-4  N07   0.020
 I5U  plan-4  H14   0.020
 I5U  plan-4  H16   0.020
 I5U  plan-4  H13   0.020
 I5U  plan-4  H12   0.020
 I5U  plan-5  C11   0.020
 I5U  plan-5  N07   0.020
 I5U  plan-5  C06   0.020
 I5U  plan-5  N06   0.020
 I5U  plan-5  C05   0.020
 I5U  plan-5  H07   0.020
 I5U  plan-5  H06   0.020
 I5U  plan-6  N26   0.020
 I5U  plan-6  C26   0.020
 I5U  plan-6  C25   0.020
 I5U  plan-6  N27   0.020
 I5U  plan-6  C31   0.020
 I5U  plan-6  H261  0.020
 I5U  plan-6  H262  0.020

