# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Wed Apr  1 15:14:54 2020
#   Inital geometry file: a 166 line input string
#   Ligand name: (2E)-3-{5-[(2,4-diaminopyrimidin-5-yl)methyl]-2,3-dimethoxyphenyl}-1-[(1S)-1-(propan-2-yl)phthalazin-2(1H)-yl]prop-2-en-1-one
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: COc1cc(Cc2cnc(N)nc2N)cc(\C=C\C(=O)N3N=Cc4ccccc4[C@@H]3C(C)C)c1OC
#
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
 31I  31I  (2E)-3-{5-[(2,4-diaminopyrimidin-5-yl)methyl]-2,3-dimethoxyphenyl}-1-[(1S)-1-(propan-2-yl)phthalazin-2(1H)-yl]prop-2-en-1-one  ligand  66  36  .  2021-08-04  2021-08-04  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as OK
;

data_comp_31I
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
 31I  O30  O  O     0  -0.476   2.7335  -2.2733   1.1107
 31I  C16  C  C     0   0.592   2.5353  -1.3413   0.3467
 31I  N17  N  NR6   0  -0.383   3.5894  -0.6317  -0.1779
 31I  N18  N  N     0  -0.213   3.3009   0.4718  -0.9176
 31I  C19  C  CR16  0  -0.100   4.1954   1.3739  -1.0252
 31I  C25  C  CR66  0   0.029   5.4761   1.3399  -0.3457
 31I  C26  C  CR16  0  -0.306   6.2952   2.4633  -0.2539
 31I  C27  C  CR16  0  -0.255   7.4706   2.3986   0.4760
 31I  C28  C  CR16  0  -0.243   7.8223   1.2157   1.1180
 31I  C29  C  CR16  0  -0.308   7.0058   0.0956   1.0246
 31I  C24  C  CR66  0   0.147   5.8348   0.1510   0.2846
 31I  C20  C  CR16  0  -0.177   4.9705  -1.0593   0.0700
 31I  C11  C  CH1   0  -0.211   5.5380  -1.9648  -1.0480
 31I  C08  C  CH3   0  -0.661   4.7806  -3.2826  -1.1691
 31I  C01  C  CH3   0  -0.667   5.6449  -1.2897  -2.4111
 31I  C15  C  C1    0  -0.409   1.1763  -0.9216  -0.0553
 31I  C14  C  C1    0  -0.219   0.1135  -1.5183   0.4961
 31I  C13  C  CR6   0   0.071  -1.2814  -1.2134   0.1879
 31I  C10  C  CR6   0   0.212  -2.2752  -2.1007   0.5951
 31I  O11  O  O2    0  -0.480  -1.9613  -3.2264   1.2862
 31I  C12  C  CH3   0  -0.411  -1.7764  -4.3873   0.4833
 31I  C07  C  CR6   0   0.359  -3.6267  -1.8317   0.3124
 31I  O08  O  O2    0  -0.462  -4.5047  -2.7530   0.7388
 31I  C09  C  CH3   0  -0.440  -5.8814  -2.5287   0.5038
 31I  C06  C  CR16  0  -0.417  -3.9667  -0.6671  -0.3569
 31I  C05  C  CR6   0   0.137  -2.9792   0.2362  -0.7580
 31I  C04  C  CH2   0  -0.588  -3.3717   1.5023  -1.4869
 31I  C03  C  CR6   0  -0.067  -4.5112   2.2406  -0.8516
 31I  C32  C  CR16  0  -0.080  -5.7230   2.4128  -1.4779
 31I  N33  N  N     0  -0.486  -6.7642   3.0630  -0.9625
 31I  C34  C  CR6   0   0.533  -6.5709   3.5666   0.2564
 31I  N35  N  NH2   0  -0.823  -7.6192   4.1951   0.8398
 31I  N36  N  N     0  -0.506  -5.4507   3.4780   0.9726
 31I  C02  C  CR6   0   0.464  -4.4247   2.8260   0.4348
 31I  N01  N  NH2   0  -0.826  -3.2865   2.7790   1.1527
 31I  C31  C  CR16  0  -0.436  -1.6551  -0.0385  -0.4821
 31I  H1   H  HCR6  0   0.280   3.9235   2.2391  -1.6192
 31I  H2   H  HCR6  0   0.262   6.0049   3.3837  -0.7461
 31I  H3   H  HCR6  0   0.264   8.1107   3.2674   0.5514
 31I  H4   H  HCR6  0   0.265   8.7378   1.1659   1.6928
 31I  H5   H  HCR6  0   0.258   7.2885  -0.8238   1.5238
 31I  H6   H  HCR6  0   0.287   4.9540  -1.6493   0.9867
 31I  H7   H  HCH1  0   0.235   6.5550  -2.1971  -0.7111
 31I  H8   H  HCH3  0   0.218   3.7720  -3.1362  -1.5606
 31I  H9   H  HCH3  0   0.234   5.3011  -3.9443  -1.8631
 31I  H10  H  HCH3  0   0.233   4.7008  -3.7983  -0.2125
 31I  H11  H  HCH3  0   0.234   6.2354  -0.3731  -2.3807
 31I  H12  H  HCH3  0   0.238   6.1349  -1.9638  -3.1152
 31I  H13  H  HCH3  0   0.222   4.6632  -1.0500  -2.8231
 31I  H14  H  H     0   0.284   1.0718  -0.1507  -0.8033
 31I  H15  H  H     0   0.265   0.2836  -2.2963   1.2311
 31I  H16  H  HCH3  0   0.230  -2.6876  -4.6584  -0.0540
 31I  H17  H  HCH3  0   0.223  -0.9691  -4.2468  -0.2401
 31I  H18  H  HCH3  0   0.243  -1.5097  -5.2007   1.1549
 31I  H19  H  HCH3  0   0.230  -6.2361  -1.6218   1.0003
 31I  H20  H  HCH3  0   0.231  -6.1068  -2.4591  -0.5632
 31I  H21  H  HCH3  0   0.263  -6.4079  -3.3845   0.9181
 31I  H22  H  HCR6  0   0.279  -5.0020  -0.4346  -0.5709
 31I  H23  H  HCH2  0   0.265  -2.4922   2.1480  -1.5723
 31I  H24  H  HCH2  0   0.278  -3.6556   1.2465  -2.5119
 31I  H25  H  HCR6  0   0.254  -5.8670   1.9978  -2.4724
 31I  H26  H  HNH2  0   0.388  -8.3815   4.4825   0.2506
 31I  H27  H  HNH2  0   0.388  -7.4383   4.7701   1.6442
 31I  H28  H  HNH2  0   0.406  -2.5586   2.1258   0.9196
 31I  H29  H  HNH2  0   0.393  -3.3180   3.0826   2.1114
 31I  H30  H  HCR6  0   0.256  -0.8951   0.6756  -0.7757

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
 31I  C01  C11  single    1.525  0.020  1.525
 31I  C11  C08  single    1.525  0.020  1.525
 31I  C11  C20  single    1.547  0.020  1.547
 31I  O11  C12  single    1.424  0.020  1.424
 31I  O11  C10  single    1.358  0.020  1.358
 31I  O30  C16  double    1.221  0.020  1.221
 31I  C20  N17  single    1.467  0.020  1.467
 31I  C20  C24  single    1.503  0.020  1.503
 31I  O08  C07  single    1.342  0.020  1.342
 31I  O08  C09  single    1.414  0.020  1.414
 31I  C16  N17  single    1.375  0.020  1.375
 31I  C16  C15  single    1.478  0.020  1.478
 31I  C10  C07  aromatic  1.407  0.020  1.407
 31I  C10  C13  aromatic  1.393  0.020  1.393
 31I  C14  C15  double    1.338  0.020  1.338
 31I  C14  C13  single    1.461  0.020  1.461
 31I  N17  N18  single    1.359  0.020  1.359
 31I  C07  C06  aromatic  1.386  0.020  1.386
 31I  C13  C31  aromatic  1.403  0.020  1.403
 31I  C29  C24  aromatic  1.386  0.020  1.386
 31I  C29  C28  aromatic  1.389  0.020  1.389
 31I  C24  C25  aromatic  1.393  0.020  1.393
 31I  N18  C19  double    1.275  0.020  1.275
 31I  N33  C32  aromatic  1.331  0.020  1.331
 31I  N33  C34  aromatic  1.333  0.020  1.333
 31I  C06  C05  aromatic  1.397  0.020  1.397
 31I  C32  C03  aromatic  1.375  0.020  1.375
 31I  C31  C05  aromatic  1.380  0.020  1.380
 31I  N35  C34  single    1.354  0.020  1.354
 31I  C28  C27  aromatic  1.391  0.020  1.391
 31I  C05  C04  single    1.513  0.020  1.513
 31I  C25  C19  single    1.450  0.020  1.450
 31I  C25  C26  aromatic  1.393  0.020  1.393
 31I  C34  N36  aromatic  1.333  0.020  1.333
 31I  C03  C04  single    1.499  0.020  1.499
 31I  C03  C02  aromatic  1.416  0.020  1.416
 31I  C27  C26  aromatic  1.385  0.020  1.385
 31I  N36  C02  aromatic  1.329  0.020  1.329
 31I  C02  N01  single    1.346  0.020  1.346
 31I  C19  H1   single    0.930  0.020  1.080
 31I  C26  H2   single    0.930  0.020  1.080
 31I  C27  H3   single    0.930  0.020  1.080
 31I  C28  H4   single    0.930  0.020  1.080
 31I  C29  H5   single    0.930  0.020  1.080
 31I  C20  H6   single    0.970  0.020  1.090
 31I  C11  H7   single    0.970  0.020  1.090
 31I  C08  H8   single    0.970  0.020  1.090
 31I  C08  H9   single    0.970  0.020  1.090
 31I  C08  H10  single    0.970  0.020  1.090
 31I  C01  H11  single    0.970  0.020  1.090
 31I  C01  H12  single    0.970  0.020  1.090
 31I  C01  H13  single    0.970  0.020  1.090
 31I  C15  H14  single    0.930  0.020  1.080
 31I  C14  H15  single    0.930  0.020  1.080
 31I  C12  H16  single    0.970  0.020  1.090
 31I  C12  H17  single    0.970  0.020  1.090
 31I  C12  H18  single    0.970  0.020  1.090
 31I  C09  H19  single    0.970  0.020  1.090
 31I  C09  H20  single    0.970  0.020  1.090
 31I  C09  H21  single    0.970  0.020  1.090
 31I  C06  H22  single    0.930  0.020  1.080
 31I  C04  H23  single    0.970  0.020  1.090
 31I  C04  H24  single    0.970  0.020  1.090
 31I  C32  H25  single    0.930  0.020  1.080
 31I  N35  H26  single    0.890  0.020  1.040
 31I  N35  H27  single    0.890  0.020  1.040
 31I  N01  H28  single    0.890  0.020  1.040
 31I  N01  H29  single    0.890  0.020  1.040
 31I  C31  H30  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
 31I  C15  C16  N17  117.04  3.000
 31I  C15  C16  O30  122.42  3.000
 31I  N17  C16  O30  120.55  3.000
 31I  C20  N17  N18  121.90  3.000
 31I  N18  N17  C16  117.64  3.000
 31I  C20  N17  C16  120.46  3.000
 31I  C19  N18  N17  118.12  3.000
 31I  H1   C19  C25  119.80  3.000
 31I  H1   C19  N18  115.78  3.000
 31I  C25  C19  N18  124.30  3.000
 31I  C24  C25  C26  120.47  3.000
 31I  C26  C25  C19  122.08  3.000
 31I  C24  C25  C19  117.36  3.000
 31I  H2   C26  C27  120.43  3.000
 31I  H2   C26  C25  119.84  3.000
 31I  C27  C26  C25  119.73  3.000
 31I  H3   C27  C28  120.08  3.000
 31I  H3   C27  C26  120.09  3.000
 31I  C28  C27  C26  119.83  3.000
 31I  H4   C28  C29  119.72  3.000
 31I  H4   C28  C27  119.88  3.000
 31I  C29  C28  C27  120.40  3.000
 31I  H5   C29  C24  120.01  3.000
 31I  H5   C29  C28  119.99  3.000
 31I  C24  C29  C28  120.00  3.000
 31I  C20  C24  C29  121.99  3.000
 31I  C29  C24  C25  119.56  3.000
 31I  C20  C24  C25  118.35  3.000
 31I  H6   C20  C11  107.25  3.000
 31I  H6   C20  C24  108.93  3.000
 31I  C11  C20  C24  111.33  3.000
 31I  H6   C20  N17  106.60  3.000
 31I  C24  C20  N17  109.32  3.000
 31I  C11  C20  N17  113.20  3.000
 31I  H7   C11  C01  107.67  3.000
 31I  H7   C11  C08  107.58  3.000
 31I  C01  C11  C08  110.27  3.000
 31I  H7   C11  C20  104.02  3.000
 31I  C08  C11  C20  112.40  3.000
 31I  C01  C11  C20  114.38  3.000
 31I  H10  C08  H9   107.84  3.000
 31I  H10  C08  H8   108.09  3.000
 31I  H9   C08  H8   107.10  3.000
 31I  H10  C08  C11  112.06  3.000
 31I  H9   C08  C11  109.74  3.000
 31I  H8   C08  C11  111.81  3.000
 31I  H13  C01  H12  107.22  3.000
 31I  H13  C01  H11  108.24  3.000
 31I  H12  C01  H11  107.10  3.000
 31I  H13  C01  C11  111.82  3.000
 31I  H12  C01  C11  109.56  3.000
 31I  H11  C01  C11  112.65  3.000
 31I  H14  C15  C14  121.83  3.000
 31I  H14  C15  C16  118.71  3.000
 31I  C14  C15  C16  119.45  3.000
 31I  H15  C14  C13  116.29  3.000
 31I  H15  C14  C15  118.36  3.000
 31I  C13  C14  C15  125.35  3.000
 31I  C31  C13  C10  118.87  3.000
 31I  C31  C13  C14  122.00  3.000
 31I  C10  C13  C14  119.12  3.000
 31I  C07  C10  O11  118.88  3.000
 31I  C07  C10  C13  120.32  3.000
 31I  O11  C10  C13  120.79  3.000
 31I  C12  O11  C10  114.78  3.000
 31I  H18  C12  H17  108.88  3.000
 31I  H18  C12  H16  108.83  3.000
 31I  H17  C12  H16  108.82  3.000
 31I  H18  C12  O11  107.06  3.000
 31I  H17  C12  O11  111.37  3.000
 31I  H16  C12  O11  111.81  3.000
 31I  C06  C07  O08  124.74  3.000
 31I  C06  C07  C10  119.58  3.000
 31I  O08  C07  C10  115.68  3.000
 31I  C09  O08  C07  118.36  3.000
 31I  H21  C09  H20  108.80  3.000
 31I  H21  C09  H19  108.84  3.000
 31I  H20  C09  H19  108.89  3.000
 31I  H21  C09  O08  106.46  3.000
 31I  H20  C09  O08  111.91  3.000
 31I  H19  C09  O08  111.84  3.000
 31I  H22  C06  C05  118.71  3.000
 31I  H22  C06  C07  120.71  3.000
 31I  C05  C06  C07  120.57  3.000
 31I  C31  C05  C04  120.79  3.000
 31I  C04  C05  C06  119.74  3.000
 31I  C31  C05  C06  119.47  3.000
 31I  H24  C04  H23  105.87  3.000
 31I  H24  C04  C03  108.36  3.000
 31I  H23  C04  C03  110.69  3.000
 31I  H24  C04  C05  108.85  3.000
 31I  H23  C04  C05  108.84  3.000
 31I  C03  C04  C05  113.91  3.000
 31I  C02  C03  C32  114.57  3.000
 31I  C02  C03  C04  122.84  3.000
 31I  C32  C03  C04  122.59  3.000
 31I  H25  C32  N33  115.91  3.000
 31I  H25  C32  C03  119.05  3.000
 31I  N33  C32  C03  125.04  3.000
 31I  C34  N33  C32  115.16  3.000
 31I  N36  C34  N35  116.74  3.000
 31I  N36  C34  N33  126.03  3.000
 31I  N35  C34  N33  117.20  3.000
 31I  H27  N35  H26  116.22  3.000
 31I  H27  N35  C34  118.09  3.000
 31I  H26  N35  C34  117.85  3.000
 31I  C02  N36  C34  117.65  3.000
 31I  N01  C02  N36  116.99  3.000
 31I  N01  C02  C03  121.44  3.000
 31I  N36  C02  C03  121.55  3.000
 31I  H29  N01  H28  116.08  3.000
 31I  H29  N01  C02  118.10  3.000
 31I  H28  N01  C02  120.73  3.000
 31I  H30  C31  C05  119.19  3.000
 31I  H30  C31  C13  119.63  3.000
 31I  C05  C31  C13  121.17  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
 31I  CONST_01  C28  C29  C24  C25     0.00   0.0  0
 31I  CONST_02  C28  C27  C26  C25     0.00   0.0  0
 31I  CONST_03  C29  C24  C25  C26     0.00   0.0  0
 31I  CONST_04  C29  C28  C27  C26     0.00   0.0  0
 31I  CONST_05  C24  C29  C28  C27     0.00   0.0  0
 31I  CONST_06  C24  C25  C26  C27     0.00   0.0  0
 31I  CONST_07  C06  C07  C10  C13     0.00   0.0  0
 31I  CONST_08  C06  C05  C31  C13     0.00   0.0  0
 31I  CONST_09  C05  C06  C07  C10     0.00   0.0  0
 31I  CONST_10  C05  C31  C13  C10     0.00   0.0  0
 31I  CONST_11  C31  C13  C10  C07     0.00   0.0  0
 31I  CONST_12  C31  C05  C06  C07     0.00   0.0  0
 31I  CONST_13  C34  N33  C32  C03     0.00   0.0  0
 31I  CONST_14  C34  N36  C02  C03     0.00   0.0  0
 31I  CONST_15  N36  C34  N33  C32     0.00   0.0  0
 31I  CONST_16  N36  C02  C03  C32     0.00   0.0  0
 31I  CONST_17  C02  C03  C32  N33     0.00   0.0  0
 31I  CONST_18  C02  N36  C34  N33     0.00   0.0  0
 31I  CONST_19  C07  C10  C13  C14   180.00   0.0  0
 31I  CONST_20  C05  C31  C13  C14   180.00   0.0  0
 31I  CONST_21  O08  C07  C10  C13   180.00   0.0  0
 31I  CONST_22  C04  C05  C31  C13   180.00   0.0  0
 31I  CONST_23  C06  C07  C10  O11   180.00   0.0  0
 31I  CONST_24  C31  C13  C10  O11   180.00   0.0  0
 31I  CONST_25  C04  C05  C06  C07   180.00   0.0  0
 31I  CONST_26  C05  C06  C07  O08   180.00   0.0  0
 31I  CONST_27  N33  C32  C03  C04   180.00   0.0  0
 31I  CONST_28  N36  C02  C03  C04   180.00   0.0  0
 31I  CONST_29  N35  C34  N33  C32   180.00   0.0  0
 31I  CONST_30  N01  C02  C03  C32   180.00   0.0  0
 31I  CONST_31  N01  C02  N36  C34   180.00   0.0  0
 31I  CONST_32  C02  N36  C34  N35   180.00   0.0  0
 31I  CONST_33  H2   C26  C25  C19     0.00   0.0  0
 31I  CONST_34  H5   C29  C24  C25   180.00   0.0  0
 31I  CONST_35  H3   C27  C26  C25   180.00   0.0  0
 31I  CONST_36  H4   C28  C27  C26   180.00   0.0  0
 31I  CONST_37  H22  C06  C07  C10   180.00   0.0  0
 31I  CONST_38  H30  C31  C13  C10   180.00   0.0  0
 31I  CONST_39  H25  C32  N33  C34   180.00   0.0  0
 31I  CONST_40  C20  N17  C16  O30     0.00   0.0  0
 31I  CONST_41  N18  N17  C16  O30   180.00   0.0  0
 31I  CONST_42  C15  C16  N17  N18     0.00   0.0  0
 31I  CONST_43  C15  C16  N17  C20   180.00   0.0  0
 31I  CONST_45  H29  N01  C02  C03   180.00   0.0  0
 31I  CONST_47  H27  N35  C34  N33   180.00   0.0  0
 31I  Var_01    C25  C19  N18  N17    -3.81  30.0  1
 31I  Var_02    C24  C25  C19  N18    10.92  30.0  1
 31I  Var_03    C20  N17  N18  C19   -23.02  30.0  1
 31I  Var_04    C03  C04  C05  C06    46.98  30.0  2
 31I  Var_05    C32  C03  C04  C05  -115.76  30.0  2
 31I  Var_06    C10  C13  C14  C15   165.48  30.0  2
 31I  Var_07    C07  C10  O11  C12    87.47  30.0  2
 31I  Var_08    C06  C07  O08  C09    -0.47  30.0  2
 31I  Var_09    C13  C14  C15  C16  -179.53   0.0  2
 31I  Var_10    C14  C15  C16  N17  -175.47  30.0  2
 31I  Var_11    H11  C01  C11  C20    55.81  30.0  3
 31I  Var_12    H8   C08  C11  C20    69.55  30.0  3
 31I  Var_13    H16  C12  O11  C10   -62.19  30.0  3
 31I  Var_14    H19  C09  O08  C07   -61.51  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
 31I  chir_01  C20  C11  N17  C24  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
 31I  plan-1  C14  0.020
 31I  plan-1  C13  0.020
 31I  plan-1  C10  0.020
 31I  plan-1  O11  0.020
 31I  plan-1  C07  0.020
 31I  plan-1  O08  0.020
 31I  plan-1  C06  0.020
 31I  plan-1  C05  0.020
 31I  plan-1  C04  0.020
 31I  plan-1  C31  0.020
 31I  plan-1  H22  0.020
 31I  plan-1  H30  0.020
 31I  plan-2  C16  0.020
 31I  plan-2  C15  0.020
 31I  plan-2  C14  0.020
 31I  plan-2  C13  0.020
 31I  plan-2  H14  0.020
 31I  plan-2  H15  0.020
 31I  plan-3  C04  0.020
 31I  plan-3  C03  0.020
 31I  plan-3  C32  0.020
 31I  plan-3  N33  0.020
 31I  plan-3  C34  0.020
 31I  plan-3  N35  0.020
 31I  plan-3  N36  0.020
 31I  plan-3  C02  0.020
 31I  plan-3  N01  0.020
 31I  plan-3  H25  0.020
 31I  plan-4  C19  0.020
 31I  plan-4  C25  0.020
 31I  plan-4  C26  0.020
 31I  plan-4  C27  0.020
 31I  plan-4  C28  0.020
 31I  plan-4  C29  0.020
 31I  plan-4  C24  0.020
 31I  plan-4  C20  0.020
 31I  plan-4  H2   0.020
 31I  plan-4  H3   0.020
 31I  plan-4  H4   0.020
 31I  plan-4  H5   0.020
 31I  plan-5  O30  0.020
 31I  plan-5  C16  0.020
 31I  plan-5  N17  0.020
 31I  plan-5  N18  0.020
 31I  plan-5  C20  0.020
 31I  plan-5  C15  0.020
 31I  plan-6  C34  0.020
 31I  plan-6  N35  0.020
 31I  plan-6  H26  0.020
 31I  plan-6  H27  0.020
 31I  plan-7  C02  0.020
 31I  plan-7  N01  0.020
 31I  plan-7  H28  0.020
 31I  plan-7  H29  0.020

