# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Mon Apr  6 05:23:50 2020
#   Inital geometry file: a 172 line input string
#   Ligand name: (2E)-3-{5-[(2,4-diaminopyrimidin-5-yl)methyl]-2,3-dimethoxyphenyl}-1-[(1R)-1-(2-methylpropyl)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]3CC(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
 52I  52I  (2E)-3-{5-[(2,4-diaminopyrimidin-5-yl)methyl]-2,3-dimethoxyphenyl}-1-[(1R)-1-(2-methylpropyl)phthalazin-2(1H)-yl]prop-2-en-1-one  ligand  69  37  .  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_52I
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
 52I  C10  C  CR6   0   0.211   2.3191   2.3014  -0.1241
 52I  C12  C  CH3   0  -0.412   1.9548   3.6329   1.7648
 52I  C02  C  CR6   0   0.463   4.6063  -2.6086   0.3455
 52I  C03  C  CR6   0  -0.066   4.7015  -2.1313  -0.9842
 52I  C04  C  CH2   0  -0.592   3.5448  -1.5077  -1.7053
 52I  C05  C  CR6   0   0.140   3.1084  -0.1792  -1.1280
 52I  C06  C  CR16  0  -0.417   4.0644   0.8002  -0.8464
 52I  C07  C  CR6   0   0.358   3.6819   2.0353  -0.3488
 52I  O08  O  O2    0  -0.462   4.5249   3.0387  -0.0597
 52I  C09  C  CH3   0  -0.440   5.9141   2.8053  -0.1884
 52I  O11  O  O2    0  -0.479   1.9620   3.5244   0.3453
 52I  C13  C  CR6   0   0.075   1.3585   1.3293  -0.3925
 52I  C31  C  CR16  0  -0.437   1.7738   0.0895  -0.9024
 52I  C32  C  CR16  0  -0.079   5.9387  -2.2912  -1.5625
 52I  N33  N  N     0  -0.486   6.9951  -2.8408  -0.9673
 52I  C34  C  CR6   0   0.534   6.7904  -3.2504   0.2846
 52I  N35  N  NH2   0  -0.823   7.8479  -3.7784   0.9441
 52I  N36  N  N     0  -0.506   5.6457  -3.1620   0.9617
 52I  C14  C  C1    0  -0.218  -0.0512   1.6417  -0.1716
 52I  C16  C  C     0   0.589  -2.4366   1.2131   0.0466
 52I  N17  N  NT    0  -0.370  -3.4256   0.2657  -0.0383
 52I  N18  N  N     0  -0.212  -3.0683  -1.0239  -0.2867
 52I  C19  C  C1    0  -0.105  -3.9495  -1.7852  -0.8105
 52I  C25  C  CR6   0   0.021  -5.2594  -1.3354  -1.2435
 52I  C26  C  CR16  0  -0.300  -6.0433  -2.0733  -2.1277
 52I  C27  C  CR16  0  -0.256  -7.2395  -1.5461  -2.5867
 52I  C28  C  CR16  0  -0.242  -7.6485  -0.2842  -2.1673
 52I  C29  C  CR16  0  -0.311  -6.8681   0.4511  -1.2834
 52I  C24  C  CR6   0   0.179  -5.6760  -0.0765  -0.8142
 52I  C20  C  CH1   0  -0.238  -4.8272   0.6009   0.2244
 52I  C21  C  CH2   0  -0.387  -5.2617   0.1421   1.6243
 52I  C15  C  C1    0  -0.415  -1.0475   0.7491  -0.1498
 52I  C22  C  CH1   0  -0.240  -4.5561   0.8068   2.8067
 52I  C23  C  CH3   0  -0.661  -4.9043   2.2858   2.9319
 52I  C37  C  CH3   0  -0.652  -4.9179   0.0661   4.0919
 52I  H1   H  HCH3  0   0.243   1.7054   4.6640   2.0055
 52I  H2   H  HCH3  0   0.223   1.2036   2.9750   2.2102
 52I  H3   H  HCH3  0   0.230   2.9302   3.3948   2.1944
 52I  H4   H  HNH2  0   0.405   2.7009  -1.9542   0.7249
 52I  H5   H  HNH2  0   0.393   3.4644  -2.7733   2.0100
 52I  H6   H  HCH2  0   0.279   3.8284  -1.3620  -2.7518
 52I  H7   H  HCH2  0   0.265   2.6867  -2.1865  -1.7210
 52I  H8   H  HCR6  0   0.278   5.1082   0.5752  -1.0246
 52I  H9   H  HCH3  0   0.263   6.4106   3.7165   0.1352
 52I  H10  H  HCH3  0   0.230   6.2476   1.9783   0.4435
 52I  H11  H  HCH3  0   0.231   6.1986   2.5975  -1.2230
 52I  H12  H  HCR6  0   0.257   1.0354  -0.6672  -1.1395
 52I  H13  H  HCR6  0   0.255   6.0909  -1.9525  -2.5842
 52I  H14  H  HNH2  0   0.388   8.6495  -4.0578   0.4060
 52I  H15  H  HNH2  0   0.388   7.6734  -4.2926   1.7898
 52I  H16  H  H     0   0.266  -0.2944   2.6873  -0.0224
 52I  H19  H  H     0   0.282  -3.6394  -2.8067  -1.0000
 52I  H20  H  HCR6  0   0.263  -5.7100  -3.0482  -2.4623
 52I  H21  H  HCR6  0   0.265  -7.8515  -2.1124  -3.2758
 52I  H22  H  HCR6  0   0.266  -8.5809   0.1278  -2.5301
 52I  H23  H  HCR6  0   0.259  -7.1960   1.4288  -0.9513
 52I  H24  H  HCH1  0   0.291  -4.9224   1.6819   0.1354
 52I  H25  H  HCH2  0   0.237  -6.3389   0.3240   1.7024
 52I  H26  H  HCH2  0   0.237  -5.1360  -0.9434   1.6916
 52I  H27  H  H     0   0.285  -0.8675  -0.3075  -0.2784
 52I  H28  H  HCH1  0   0.221  -3.4734   0.7110   2.6696
 52I  H29  H  HCH3  0   0.226  -4.3785   2.7357   3.7759
 52I  H30  H  HCH3  0   0.235  -4.6340   2.8513   2.0411
 52I  H31  H  HCH3  0   0.212  -5.9754   2.4162   3.1038
 52I  H32  H  HCH3  0   0.227  -4.4159   0.5073   4.9545
 52I  H33  H  HCH3  0   0.215  -5.9940   0.1083   4.2779
 52I  H34  H  HCH3  0   0.226  -4.6320  -0.9858   4.0399
 52I  N01  N  NH2   0  -0.826   3.4459  -2.5577   1.0273
 52I  O30  O  O     0  -0.474  -2.7135   2.3846   0.2555

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
 52I  C28  C29  aromatic  1.390  0.020  1.390
 52I  C28  C27  aromatic  1.391  0.020  1.391
 52I  C29  C24  aromatic  1.386  0.020  1.386
 52I  C27  C26  aromatic  1.385  0.020  1.385
 52I  O30  C16  double    1.222  0.020  1.222
 52I  C24  C20  single    1.503  0.020  1.503
 52I  C24  C25  aromatic  1.394  0.020  1.394
 52I  O11  C12  single    1.424  0.020  1.424
 52I  O11  C10  single    1.358  0.020  1.358
 52I  C20  N17  single    1.465  0.020  1.465
 52I  C20  C21  single    1.536  0.020  1.536
 52I  C22  C23  single    1.525  0.020  1.525
 52I  C22  C37  single    1.527  0.020  1.527
 52I  C22  C21  single    1.529  0.020  1.529
 52I  C16  N17  single    1.372  0.020  1.372
 52I  C16  C15  single    1.478  0.020  1.478
 52I  C26  C25  aromatic  1.393  0.020  1.393
 52I  C14  C15  double    1.338  0.020  1.338
 52I  C14  C13  single    1.461  0.020  1.461
 52I  N17  N18  single    1.361  0.020  1.361
 52I  C25  C19  single    1.451  0.020  1.451
 52I  C10  C13  aromatic  1.393  0.020  1.393
 52I  C10  C07  aromatic  1.407  0.020  1.407
 52I  O08  C07  single    1.342  0.020  1.342
 52I  O08  C09  single    1.414  0.020  1.414
 52I  C13  C31  aromatic  1.403  0.020  1.403
 52I  N18  C19  double    1.277  0.020  1.277
 52I  C07  C06  aromatic  1.385  0.020  1.385
 52I  N33  C32  aromatic  1.331  0.020  1.331
 52I  N33  C34  aromatic  1.333  0.020  1.333
 52I  C31  C05  aromatic  1.380  0.020  1.380
 52I  C32  C03  aromatic  1.375  0.020  1.375
 52I  C06  C05  aromatic  1.397  0.020  1.397
 52I  N35  C34  single    1.353  0.020  1.353
 52I  C05  C04  single    1.513  0.020  1.513
 52I  C34  N36  aromatic  1.333  0.020  1.333
 52I  C03  C04  single    1.499  0.020  1.499
 52I  C03  C02  aromatic  1.416  0.020  1.416
 52I  N36  C02  aromatic  1.329  0.020  1.329
 52I  C02  N01  single    1.347  0.020  1.347
 52I  C12  H1   single    0.970  0.020  1.090
 52I  C12  H2   single    0.970  0.020  1.090
 52I  C12  H3   single    0.970  0.020  1.090
 52I  N01  H4   single    0.890  0.020  1.040
 52I  N01  H5   single    0.890  0.020  1.040
 52I  C04  H6   single    0.970  0.020  1.090
 52I  C04  H7   single    0.970  0.020  1.090
 52I  C06  H8   single    0.930  0.020  1.080
 52I  C09  H9   single    0.970  0.020  1.090
 52I  C09  H10  single    0.970  0.020  1.090
 52I  C09  H11  single    0.970  0.020  1.090
 52I  C31  H12  single    0.930  0.020  1.080
 52I  C32  H13  single    0.930  0.020  1.080
 52I  N35  H14  single    0.890  0.020  1.040
 52I  N35  H15  single    0.890  0.020  1.040
 52I  C14  H16  single    0.930  0.020  1.080
 52I  C19  H19  single    0.930  0.020  1.080
 52I  C26  H20  single    0.930  0.020  1.080
 52I  C27  H21  single    0.930  0.020  1.080
 52I  C28  H22  single    0.930  0.020  1.080
 52I  C29  H23  single    0.930  0.020  1.080
 52I  C20  H24  single    0.970  0.020  1.090
 52I  C21  H25  single    0.970  0.020  1.090
 52I  C21  H26  single    0.970  0.020  1.090
 52I  C15  H27  single    0.930  0.020  1.080
 52I  C22  H28  single    0.970  0.020  1.090
 52I  C23  H29  single    0.970  0.020  1.090
 52I  C23  H30  single    0.970  0.020  1.090
 52I  C23  H31  single    0.970  0.020  1.090
 52I  C37  H32  single    0.970  0.020  1.090
 52I  C37  H33  single    0.970  0.020  1.090
 52I  C37  H34  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
 52I  C13  C10  O11  120.93  3.000
 52I  C13  C10  C07  120.35  3.000
 52I  O11  C10  C07  118.72  3.000
 52I  H3   C12  H2   108.79  3.000
 52I  H3   C12  H1   108.93  3.000
 52I  H2   C12  H1   108.82  3.000
 52I  H3   C12  O11  111.79  3.000
 52I  H2   C12  O11  111.33  3.000
 52I  H1   C12  O11  107.10  3.000
 52I  N36  C02  C03  121.54  3.000
 52I  N36  C02  N01  117.06  3.000
 52I  C03  C02  N01  121.37  3.000
 52I  C32  C03  C04  122.71  3.000
 52I  C04  C03  C02  122.69  3.000
 52I  C32  C03  C02  114.60  3.000
 52I  H7   C04  H6   105.79  3.000
 52I  H7   C04  C05  108.91  3.000
 52I  H6   C04  C05  108.84  3.000
 52I  H7   C04  C03  110.73  3.000
 52I  H6   C04  C03  108.39  3.000
 52I  C05  C04  C03  113.85  3.000
 52I  C31  C05  C06  119.49  3.000
 52I  C06  C05  C04  119.67  3.000
 52I  C31  C05  C04  120.82  3.000
 52I  H8   C06  C07  120.71  3.000
 52I  H8   C06  C05  118.74  3.000
 52I  C07  C06  C05  120.55  3.000
 52I  O08  C07  C06  124.78  3.000
 52I  C06  C07  C10  119.58  3.000
 52I  O08  C07  C10  115.64  3.000
 52I  C09  O08  C07  118.29  3.000
 52I  H11  C09  H10  108.90  3.000
 52I  H11  C09  H9   108.81  3.000
 52I  H10  C09  H9   108.83  3.000
 52I  H11  C09  O08  111.91  3.000
 52I  H10  C09  O08  111.84  3.000
 52I  H9   C09  O08  106.45  3.000
 52I  C12  O11  C10  114.50  3.000
 52I  C14  C13  C31  121.97  3.000
 52I  C31  C13  C10  118.85  3.000
 52I  C14  C13  C10  119.15  3.000
 52I  H12  C31  C13  119.65  3.000
 52I  H12  C31  C05  119.17  3.000
 52I  C13  C31  C05  121.17  3.000
 52I  H13  C32  N33  115.96  3.000
 52I  H13  C32  C03  119.01  3.000
 52I  N33  C32  C03  125.03  3.000
 52I  C34  N33  C32  115.14  3.000
 52I  N36  C34  N35  116.70  3.000
 52I  N36  C34  N33  126.06  3.000
 52I  N35  C34  N33  117.22  3.000
 52I  H15  N35  H14  116.53  3.000
 52I  H15  N35  C34  118.30  3.000
 52I  H14  N35  C34  118.08  3.000
 52I  C34  N36  C02  117.63  3.000
 52I  H16  C14  C15  118.31  3.000
 52I  H16  C14  C13  116.34  3.000
 52I  C15  C14  C13  125.34  3.000
 52I  C15  C16  N17  116.91  3.000
 52I  C15  C16  O30  122.47  3.000
 52I  N17  C16  O30  120.62  3.000
 52I  C20  N17  N18  120.05  3.000
 52I  N18  N17  C16  118.44  3.000
 52I  C20  N17  C16  121.37  3.000
 52I  C19  N18  N17  117.30  3.000
 52I  H19  C19  C25  119.87  3.000
 52I  H19  C19  N18  115.85  3.000
 52I  C25  C19  N18  124.10  3.000
 52I  C24  C25  C26  120.38  3.000
 52I  C26  C25  C19  122.22  3.000
 52I  C24  C25  C19  117.25  3.000
 52I  H20  C26  C27  120.38  3.000
 52I  H20  C26  C25  119.97  3.000
 52I  C27  C26  C25  119.64  3.000
 52I  H21  C27  C28  120.04  3.000
 52I  H21  C27  C26  120.02  3.000
 52I  C28  C27  C26  119.94  3.000
 52I  H22  C28  C29  119.72  3.000
 52I  H22  C28  C27  119.84  3.000
 52I  C29  C28  C27  120.44  3.000
 52I  H23  C29  C24  120.02  3.000
 52I  H23  C29  C28  120.17  3.000
 52I  C24  C29  C28  119.81  3.000
 52I  C20  C24  C29  123.26  3.000
 52I  C20  C24  C25  116.83  3.000
 52I  C29  C24  C25  119.78  3.000
 52I  H24  C20  C21  110.26  3.000
 52I  H24  C20  C24  109.98  3.000
 52I  C21  C20  C24  109.60  3.000
 52I  H24  C20  N17  107.23  3.000
 52I  C21  C20  N17  111.45  3.000
 52I  C24  C20  N17  108.26  3.000
 52I  H26  C21  H25  105.85  3.000
 52I  H26  C21  C22  109.30  3.000
 52I  H25  C21  C22  109.05  3.000
 52I  H26  C21  C20  108.64  3.000
 52I  H25  C21  C20  107.08  3.000
 52I  C22  C21  C20  116.39  3.000
 52I  H27  C15  C16  118.68  3.000
 52I  H27  C15  C14  121.80  3.000
 52I  C16  C15  C14  119.52  3.000
 52I  H28  C22  C37  107.28  3.000
 52I  H28  C22  C23  108.71  3.000
 52I  C37  C22  C23  110.33  3.000
 52I  H28  C22  C21  108.74  3.000
 52I  C37  C22  C21  109.32  3.000
 52I  C23  C22  C21  112.32  3.000
 52I  H31  C23  H30  108.06  3.000
 52I  H31  C23  H29  107.54  3.000
 52I  H30  C23  H29  107.39  3.000
 52I  H31  C23  C22  110.64  3.000
 52I  H30  C23  C22  112.33  3.000
 52I  H29  C23  C22  110.69  3.000
 52I  H34  C37  H33  107.65  3.000
 52I  H34  C37  H32  107.87  3.000
 52I  H33  C37  H32  107.63  3.000
 52I  H34  C37  C22  111.43  3.000
 52I  H33  C37  C22  110.97  3.000
 52I  H32  C37  C22  111.12  3.000
 52I  H5   N01  H4   115.85  3.000
 52I  H5   N01  C02  118.06  3.000
 52I  H4   N01  C02  120.59  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
 52I  CONST_01  C05  C31  C13  C10     0.00   0.0  0
 52I  CONST_02  C05  C06  C07  C10     0.00   0.0  0
 52I  CONST_03  N33  C32  C03  C02     0.00   0.0  0
 52I  CONST_04  N33  C34  N36  C02     0.00   0.0  0
 52I  CONST_05  C34  N33  C32  C03     0.00   0.0  0
 52I  CONST_06  C34  N36  C02  C03     0.00   0.0  0
 52I  CONST_07  C13  C10  C07  C06     0.00   0.0  0
 52I  CONST_08  C13  C31  C05  C06     0.00   0.0  0
 52I  CONST_09  C31  C13  C10  C07     0.00   0.0  0
 52I  CONST_10  C31  C05  C06  C07     0.00   0.0  0
 52I  CONST_11  N36  C34  N33  C32     0.00   0.0  0
 52I  CONST_12  N36  C02  C03  C32     0.00   0.0  0
 52I  CONST_13  C28  C29  C24  C25     0.00   0.0  0
 52I  CONST_14  C28  C27  C26  C25     0.00   0.0  0
 52I  CONST_15  C29  C28  C27  C26     0.00   0.0  0
 52I  CONST_16  C29  C24  C25  C26     0.00   0.0  0
 52I  CONST_17  C24  C29  C28  C27     0.00   0.0  0
 52I  CONST_18  C24  C25  C26  C27     0.00   0.0  0
 52I  CONST_19  C32  C03  C02  N01   180.00   0.0  0
 52I  CONST_20  C34  N36  C02  N01   180.00   0.0  0
 52I  CONST_21  N35  C34  N36  C02   180.00   0.0  0
 52I  CONST_22  C13  C31  C05  C04   180.00   0.0  0
 52I  CONST_23  C07  C06  C05  C04   180.00   0.0  0
 52I  CONST_24  N33  C32  C03  C04   180.00   0.0  0
 52I  CONST_25  N36  C02  C03  C04   180.00   0.0  0
 52I  CONST_26  C14  C13  C31  C05   180.00   0.0  0
 52I  CONST_27  O08  C07  C06  C05   180.00   0.0  0
 52I  CONST_28  O11  C10  C07  C06   180.00   0.0  0
 52I  CONST_29  C14  C13  C10  C07   180.00   0.0  0
 52I  CONST_30  C13  C10  C07  O08   180.00   0.0  0
 52I  CONST_31  C31  C13  C10  O11   180.00   0.0  0
 52I  CONST_32  N35  C34  N33  C32   180.00   0.0  0
 52I  CONST_33  H12  C31  C13  C10   180.00   0.0  0
 52I  CONST_34  H8   C06  C07  C10   180.00   0.0  0
 52I  CONST_35  H13  C32  C03  C02   180.00   0.0  0
 52I  CONST_36  H20  C26  C25  C19     0.00   0.0  0
 52I  CONST_37  H23  C29  C24  C25   180.00   0.0  0
 52I  CONST_38  H21  C27  C26  C25   180.00   0.0  0
 52I  CONST_39  H22  C28  C27  C26   180.00   0.0  0
 52I  CONST_40  C20  N17  C16  O30     0.00   0.0  0
 52I  CONST_41  N18  N17  C16  O30   180.00   0.0  0
 52I  CONST_42  C15  C16  N17  N18     0.00   0.0  0
 52I  CONST_43  C15  C16  N17  C20   180.00   0.0  0
 52I  CONST_45  H5   N01  C02  C03   180.00   0.0  0
 52I  CONST_47  H15  N35  C34  N33   180.00   0.0  0
 52I  Var_01    C25  C19  N18  N17     4.80  30.0  1
 52I  Var_02    C24  C25  C19  N18   -13.70  30.0  1
 52I  Var_03    C20  N17  N18  C19    27.87  30.0  1
 52I  Var_04    C05  C04  C03  C02    67.04  30.0  2
 52I  Var_05    C31  C05  C04  C03  -133.58  30.0  2
 52I  Var_06    C15  C14  C13  C10  -167.09  30.0  3
 52I  Var_07    C13  C10  O11  C12    92.11  30.0  2
 52I  Var_08    C16  C15  C14  C13  -178.24   0.0  2
 52I  Var_09    N17  C16  C15  C14   175.34  30.0  1
 52I  Var_10    C23  C22  C21  C20    67.35  30.0  3
 52I  Var_11    H1   C12  O11  C10   177.13  30.0  3
 52I  Var_12    H9   C09  O08  C07  -177.35  30.0  3
 52I  Var_13    H29  C23  C22  C21  -179.36  30.0  3
 52I  Var_14    H32  C37  C22  C21   179.07  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
 52I  chir_01  C20  C24  N17  C21  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
 52I  plan-1  C10  0.020
 52I  plan-1  C04  0.020
 52I  plan-1  C05  0.020
 52I  plan-1  C06  0.020
 52I  plan-1  C07  0.020
 52I  plan-1  O08  0.020
 52I  plan-1  O11  0.020
 52I  plan-1  C13  0.020
 52I  plan-1  C31  0.020
 52I  plan-1  C14  0.020
 52I  plan-1  H8   0.020
 52I  plan-1  H12  0.020
 52I  plan-2  C13  0.020
 52I  plan-2  C14  0.020
 52I  plan-2  C16  0.020
 52I  plan-2  C15  0.020
 52I  plan-2  H16  0.020
 52I  plan-2  H27  0.020
 52I  plan-3  C02  0.020
 52I  plan-3  C03  0.020
 52I  plan-3  C04  0.020
 52I  plan-3  C32  0.020
 52I  plan-3  N33  0.020
 52I  plan-3  C34  0.020
 52I  plan-3  N35  0.020
 52I  plan-3  N36  0.020
 52I  plan-3  H13  0.020
 52I  plan-3  N01  0.020
 52I  plan-4  C19  0.020
 52I  plan-4  C25  0.020
 52I  plan-4  C26  0.020
 52I  plan-4  C27  0.020
 52I  plan-4  C28  0.020
 52I  plan-4  C29  0.020
 52I  plan-4  C24  0.020
 52I  plan-4  C20  0.020
 52I  plan-4  H20  0.020
 52I  plan-4  H21  0.020
 52I  plan-4  H22  0.020
 52I  plan-4  H23  0.020
 52I  plan-5  C16  0.020
 52I  plan-5  N17  0.020
 52I  plan-5  N18  0.020
 52I  plan-5  C20  0.020
 52I  plan-5  C15  0.020
 52I  plan-5  O30  0.020
 52I  plan-6  C34  0.020
 52I  plan-6  N35  0.020
 52I  plan-6  H14  0.020
 52I  plan-6  H15  0.020
 52I  plan-7  C02  0.020
 52I  plan-7  H4   0.020
 52I  plan-7  H5   0.020
 52I  plan-7  N01  0.020

