# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Tue Mar  8 14:57:15 2022
#   Inital geometry file: a 172 line input string
#   Ligand name: (2E)-3-{5-[(2,4-diaminopyrimidin-5-yl)methyl]-2,3-dimethoxyphenyl}-1-[(1S)-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
 52J  52J  (2E)-3-{5-[(2,4-diaminopyrimidin-5-yl)methyl]-2,3-dimethoxyphenyl}-1-[(1S)-1-(2-methylpropyl)phthalazin-2(1H)-yl]prop-2-en-1-one  ligand  69  37  .  2022-03-10  2022-03-10
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as OK
;

data_comp_52J
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
 52J  N01  N  NH2   0  -0.825   4.9543   1.0673   1.1518
 52J  C02  C  CR6   0   0.469   4.1791   2.0238   0.6108
 52J  C03  C  CR6   0  -0.065   3.7882   1.9753  -0.7494
 52J  C04  C  CH2   0  -0.607   4.2102   0.8733  -1.6723
 52J  C05  C  CR6   0   0.171   3.5871  -0.4667  -1.3445
 52J  C06  C  CR16  0  -0.481   4.3706  -1.6212  -1.3648
 52J  C07  C  CR6   0   0.358   3.8113  -2.8610  -1.0863
 52J  O08  O  O2    0  -0.463   4.4872  -4.0212  -1.0866
 52J  C09  C  CH3   0  -0.439   5.8705  -3.9922  -1.3794
 52J  C10  C  CR6   0   0.208   2.4438  -2.9499  -0.7796
 52J  O11  O  O2    0  -0.481   1.9062  -4.1713  -0.5265
 52J  C12  C  CH3   0  -0.412   2.0206  -4.6016   0.8257
 52J  C13  C  CR6   0   0.084   1.6521  -1.8003  -0.7545
 52J  O30  O  O     0  -0.472  -2.4328  -2.2538   0.4094
 52J  C31  C  CR16  0  -0.387   2.2432  -0.5652  -1.0466
 52J  C32  C  CR16  0  -0.078   2.9815   3.0131  -1.1512
 52J  N33  N  N     0  -0.487   2.5640   4.0039  -0.3652
 52J  C34  C  CR6   0   0.532   2.9868   3.9422   0.8972
 52J  N35  N  NH2   0  -0.823   2.5477   4.9033   1.7451
 52J  N36  N  N     0  -0.507   3.7793   3.0040   1.4149
 52J  C14  C  C1    0  -0.220   0.2317  -1.9198  -0.4306
 52J  C15  C  C1    0  -0.411  -0.6215  -0.8973  -0.2994
 52J  C16  C  C     0   0.582  -2.0309  -1.1550   0.0583
 52J  N17  N  NT    0  -0.365  -2.8923  -0.0888  -0.0265
 52J  N18  N  N     0  -0.211  -2.4095   1.0907  -0.4988
 52J  C19  C  C1    0  -0.105  -3.2525   1.9268  -0.9687
 52J  C20  C  CH1   0  -0.242  -4.2603  -0.1675   0.4905
 52J  C21  C  CH2   0  -0.385  -4.3675   0.5063   1.8676
 52J  C22  C  CH1   0  -0.242  -3.5697  -0.1353   3.0032
 52J  C23  C  CH3   0  -0.651  -3.5843   0.7914   4.2163
 52J  C24  C  CR6   0   0.180  -5.1751   0.5258  -0.4791
 52J  C25  C  CR6   0   0.019  -4.6701   1.6548  -1.1211
 52J  C26  C  CR16  0  -0.301  -5.4901   2.4217  -1.9459
 52J  C27  C  CR16  0  -0.255  -6.8119   2.0510  -2.1334
 52J  C28  C  CR16  0  -0.243  -7.3106   0.9146  -1.5046
 52J  C29  C  CR16  0  -0.311  -6.4941   0.1517  -0.6786
 52J  C37  C  CH3   0  -0.663  -4.1051  -1.5133   3.3783
 52J  H1   H  HNH2  0   0.395   5.3306   1.2147   2.0728
 52J  H2   H  HNH2  0   0.404   5.4284   0.3948   0.5759
 52J  H3   H  HCH2  0   0.282   3.9364   1.1517  -2.6942
 52J  H4   H  HCH2  0   0.263   5.3000   0.7690  -1.6826
 52J  H5   H  HCR6  0   0.286   5.4234  -1.5299  -1.6012
 52J  H6   H  HCH3  0   0.230   6.4276  -3.3928  -0.6550
 52J  H7   H  HCH3  0   0.263   6.2182  -5.0206  -1.3257
 52J  H8   H  HCH3  0   0.231   6.0665  -3.6052  -2.3825
 52J  H9   H  HCH3  0   0.231   3.0621  -4.6548   1.1495
 52J  H10  H  HCH3  0   0.222   1.4753  -3.9379   1.5022
 52J  H11  H  HCH3  0   0.242   1.5841  -5.5966   0.8823
 52J  H12  H  HCR6  0   0.242   1.6396   0.3333  -1.0358
 52J  H13  H  HCR6  0   0.255   2.6441   3.0493  -2.1841
 52J  H14  H  HNH2  0   0.387   2.1525   5.7362   1.3443
 52J  H15  H  HNH2  0   0.387   3.0312   5.0184   2.6189
 52J  H16  H  H     0   0.264  -0.1495  -2.9245  -0.2919
 52J  H17  H  H     0   0.283  -0.3112   0.1265  -0.4414
 52J  H19  H  H     0   0.282  -2.8385   2.8567  -1.3415
 52J  H21  H  HCH1  0   0.291  -4.5217  -1.2218   0.5628
 52J  H22  H  HCH2  0   0.237  -4.0712   1.5551   1.7625
 52J  H23  H  HCH2  0   0.237  -5.4277   0.5205   2.1409
 52J  H24  H  HCH1  0   0.221  -2.5265  -0.2420   2.6862
 52J  H25  H  HCH3  0   0.215  -4.6047   0.9574   4.5701
 52J  H26  H  HCH3  0   0.227  -3.0136   0.3673   5.0441
 52J  H27  H  HCH3  0   0.226  -3.1531   1.7658   3.9798
 52J  H28  H  HCR6  0   0.263  -5.0895   3.2959  -2.4448
 52J  H29  H  HCR6  0   0.264  -7.4538   2.6409  -2.7737
 52J  H30  H  HCR6  0   0.266  -8.3424   0.6252  -1.6548
 52J  H31  H  HCR6  0   0.259  -6.8886  -0.7271  -0.1829
 52J  H32  H  HCH3  0   0.213  -5.1458  -1.4492   3.7056
 52J  H33  H  HCH3  0   0.235  -4.0565  -2.2158   2.5474
 52J  H34  H  HCH3  0   0.227  -3.5270  -1.9408   4.1994

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
 52J  N01  C02  single    1.345  0.020  1.345
 52J  C26  C27  aromatic  1.386  0.020  1.386
 52J  C26  C25  aromatic  1.393  0.020  1.393
 52J  C02  N36  aromatic  1.329  0.020  1.329
 52J  C02  C03  aromatic  1.416  0.020  1.416
 52J  C27  C28  aromatic  1.391  0.020  1.391
 52J  N36  C34  aromatic  1.333  0.020  1.333
 52J  C04  C03  single    1.498  0.020  1.498
 52J  C04  C05  single    1.514  0.020  1.514
 52J  C19  C25  single    1.451  0.020  1.451
 52J  C19  N18  double    1.277  0.020  1.277
 52J  C25  C24  aromatic  1.394  0.020  1.394
 52J  C03  C32  aromatic  1.375  0.020  1.375
 52J  C28  C29  aromatic  1.390  0.020  1.390
 52J  C34  N35  single    1.355  0.020  1.355
 52J  C34  N33  aromatic  1.333  0.020  1.333
 52J  C05  C31  aromatic  1.380  0.020  1.380
 52J  C05  C06  aromatic  1.395  0.020  1.395
 52J  N18  N17  single    1.359  0.020  1.359
 52J  C24  C29  aromatic  1.386  0.020  1.386
 52J  C24  C20  single    1.503  0.020  1.503
 52J  C31  C13  aromatic  1.400  0.020  1.400
 52J  C32  N33  aromatic  1.332  0.020  1.332
 52J  C06  C07  aromatic  1.388  0.020  1.388
 52J  N17  C20  single    1.465  0.020  1.465
 52J  N17  C16  single    1.373  0.020  1.373
 52J  C15  C16  single    1.477  0.020  1.477
 52J  C15  C14  double    1.338  0.020  1.338
 52J  C13  C14  single    1.462  0.020  1.462
 52J  C13  C10  aromatic  1.396  0.020  1.396
 52J  C20  C21  single    1.537  0.020  1.537
 52J  C07  C10  aromatic  1.404  0.020  1.404
 52J  C07  O08  single    1.343  0.020  1.343
 52J  C16  O30  double    1.222  0.020  1.222
 52J  C09  O08  single    1.414  0.020  1.414
 52J  C10  O11  single    1.358  0.020  1.358
 52J  C21  C22  single    1.529  0.020  1.529
 52J  O11  C12  single    1.424  0.020  1.424
 52J  C22  C37  single    1.525  0.020  1.525
 52J  C22  C23  single    1.527  0.020  1.527
 52J  N01  H1   single    0.890  0.020  1.040
 52J  N01  H2   single    0.890  0.020  1.040
 52J  C04  H3   single    0.970  0.020  1.090
 52J  C04  H4   single    0.970  0.020  1.090
 52J  C06  H5   single    0.930  0.020  1.080
 52J  C09  H6   single    0.970  0.020  1.090
 52J  C09  H7   single    0.970  0.020  1.090
 52J  C09  H8   single    0.970  0.020  1.090
 52J  C12  H9   single    0.970  0.020  1.090
 52J  C12  H10  single    0.970  0.020  1.090
 52J  C12  H11  single    0.970  0.020  1.090
 52J  C31  H12  single    0.930  0.020  1.080
 52J  C32  H13  single    0.930  0.020  1.080
 52J  N35  H14  single    0.890  0.020  1.040
 52J  N35  H15  single    0.890  0.020  1.040
 52J  C14  H16  single    0.930  0.020  1.080
 52J  C15  H17  single    0.930  0.020  1.080
 52J  C19  H19  single    0.930  0.020  1.080
 52J  C20  H21  single    0.970  0.020  1.090
 52J  C21  H22  single    0.970  0.020  1.090
 52J  C21  H23  single    0.970  0.020  1.090
 52J  C22  H24  single    0.970  0.020  1.090
 52J  C23  H25  single    0.970  0.020  1.090
 52J  C23  H26  single    0.970  0.020  1.090
 52J  C23  H27  single    0.970  0.020  1.090
 52J  C26  H28  single    0.930  0.020  1.080
 52J  C27  H29  single    0.930  0.020  1.080
 52J  C28  H30  single    0.930  0.020  1.080
 52J  C29  H31  single    0.930  0.020  1.080
 52J  C37  H32  single    0.970  0.020  1.090
 52J  C37  H33  single    0.970  0.020  1.090
 52J  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
 52J  H2   N01  H1   116.53  3.000
 52J  H2   N01  C02  121.18  3.000
 52J  H1   N01  C02  118.67  3.000
 52J  N36  C02  C03  121.54  3.000
 52J  C03  C02  N01  121.41  3.000
 52J  N36  C02  N01  117.04  3.000
 52J  C32  C03  C04  122.73  3.000
 52J  C32  C03  C02  114.64  3.000
 52J  C04  C03  C02  122.63  3.000
 52J  H4   C04  H3   105.34  3.000
 52J  H4   C04  C05  109.11  3.000
 52J  H3   C04  C05  108.94  3.000
 52J  H4   C04  C03  110.87  3.000
 52J  H3   C04  C03  108.53  3.000
 52J  C05  C04  C03  113.69  3.000
 52J  C31  C05  C06  119.40  3.000
 52J  C06  C05  C04  119.88  3.000
 52J  C31  C05  C04  120.71  3.000
 52J  H5   C06  C07  120.72  3.000
 52J  H5   C06  C05  118.64  3.000
 52J  C07  C06  C05  120.65  3.000
 52J  C10  C07  O08  115.82  3.000
 52J  O08  C07  C06  124.66  3.000
 52J  C10  C07  C06  119.51  3.000
 52J  C09  O08  C07  118.34  3.000
 52J  H8   C09  H7   108.84  3.000
 52J  H8   C09  H6   108.83  3.000
 52J  H7   C09  H6   108.85  3.000
 52J  H8   C09  O08  111.88  3.000
 52J  H7   C09  O08  106.45  3.000
 52J  H6   C09  O08  111.88  3.000
 52J  C13  C10  O11  120.84  3.000
 52J  O11  C10  C07  118.88  3.000
 52J  C13  C10  C07  120.27  3.000
 52J  C12  O11  C10  114.64  3.000
 52J  H11  C12  H10  108.83  3.000
 52J  H11  C12  H9   108.83  3.000
 52J  H10  C12  H9   108.77  3.000
 52J  H11  C12  O11  107.07  3.000
 52J  H10  C12  O11  111.35  3.000
 52J  H9   C12  O11  111.91  3.000
 52J  C14  C13  C31  121.91  3.000
 52J  C14  C13  C10  119.19  3.000
 52J  C31  C13  C10  118.90  3.000
 52J  H12  C31  C13  119.65  3.000
 52J  H12  C31  C05  119.08  3.000
 52J  C13  C31  C05  121.27  3.000
 52J  H13  C32  N33  116.02  3.000
 52J  H13  C32  C03  119.01  3.000
 52J  N33  C32  C03  124.97  3.000
 52J  C34  N33  C32  115.16  3.000
 52J  N36  C34  N35  116.68  3.000
 52J  N35  C34  N33  117.21  3.000
 52J  N36  C34  N33  126.09  3.000
 52J  H15  N35  H14  116.15  3.000
 52J  H15  N35  C34  117.99  3.000
 52J  H14  N35  C34  117.76  3.000
 52J  C34  N36  C02  117.58  3.000
 52J  H16  C14  C15  118.14  3.000
 52J  H16  C14  C13  116.49  3.000
 52J  C15  C14  C13  125.37  3.000
 52J  H17  C15  C16  118.15  3.000
 52J  H17  C15  C14  121.92  3.000
 52J  C16  C15  C14  119.93  3.000
 52J  N17  C16  C15  116.63  3.000
 52J  C15  C16  O30  122.72  3.000
 52J  N17  C16  O30  120.65  3.000
 52J  C20  N17  N18  120.07  3.000
 52J  C20  N17  C16  121.49  3.000
 52J  N18  N17  C16  118.19  3.000
 52J  C19  N18  N17  117.49  3.000
 52J  H19  C19  C25  119.84  3.000
 52J  H19  C19  N18  115.86  3.000
 52J  C25  C19  N18  124.11  3.000
 52J  H21  C20  C24  110.09  3.000
 52J  H21  C20  C21  110.38  3.000
 52J  C24  C20  C21  109.48  3.000
 52J  H21  C20  N17  107.45  3.000
 52J  C21  C20  N17  110.97  3.000
 52J  C24  C20  N17  108.43  3.000
 52J  H23  C21  H22  105.88  3.000
 52J  H23  C21  C22  108.99  3.000
 52J  H22  C21  C22  109.40  3.000
 52J  H23  C21  C20  107.27  3.000
 52J  H22  C21  C20  108.36  3.000
 52J  C22  C21  C20  116.43  3.000
 52J  H24  C22  C37  108.51  3.000
 52J  H24  C22  C23  107.35  3.000
 52J  C37  C22  C23  110.47  3.000
 52J  H24  C22  C21  108.83  3.000
 52J  C23  C22  C21  109.30  3.000
 52J  C37  C22  C21  112.25  3.000
 52J  H27  C23  H26  107.75  3.000
 52J  H27  C23  H25  107.67  3.000
 52J  H26  C23  H25  107.57  3.000
 52J  H27  C23  C22  111.47  3.000
 52J  H26  C23  C22  111.21  3.000
 52J  H25  C23  C22  111.00  3.000
 52J  C29  C24  C25  119.83  3.000
 52J  C29  C24  C20  123.22  3.000
 52J  C25  C24  C20  116.78  3.000
 52J  C26  C25  C24  120.36  3.000
 52J  C24  C25  C19  117.22  3.000
 52J  C26  C25  C19  122.27  3.000
 52J  H28  C26  C27  120.42  3.000
 52J  H28  C26  C25  119.95  3.000
 52J  C27  C26  C25  119.63  3.000
 52J  H29  C27  C28  120.02  3.000
 52J  H29  C27  C26  120.02  3.000
 52J  C28  C27  C26  119.96  3.000
 52J  H30  C28  C29  119.73  3.000
 52J  H30  C28  C27  119.84  3.000
 52J  C29  C28  C27  120.43  3.000
 52J  H31  C29  C28  120.23  3.000
 52J  H31  C29  C24  119.99  3.000
 52J  C28  C29  C24  119.78  3.000
 52J  H34  C37  H33  107.32  3.000
 52J  H34  C37  H32  107.59  3.000
 52J  H33  C37  H32  107.98  3.000
 52J  H34  C37  C22  110.67  3.000
 52J  H33  C37  C22  112.30  3.000
 52J  H32  C37  C22  110.79  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
 52J  CONST_01  N33  C34  N36  C02     0.00   0.0  0
 52J  CONST_02  N33  C32  C03  C02     0.00   0.0  0
 52J  CONST_03  C34  N36  C02  C03     0.00   0.0  0
 52J  CONST_04  C34  N33  C32  C03     0.00   0.0  0
 52J  CONST_05  C10  C13  C31  C05     0.00   0.0  0
 52J  CONST_06  C10  C07  C06  C05     0.00   0.0  0
 52J  CONST_07  C13  C31  C05  C06     0.00   0.0  0
 52J  CONST_08  C13  C10  C07  C06     0.00   0.0  0
 52J  CONST_09  C31  C05  C06  C07     0.00   0.0  0
 52J  CONST_10  C31  C13  C10  C07     0.00   0.0  0
 52J  CONST_11  N36  C02  C03  C32     0.00   0.0  0
 52J  CONST_12  N36  C34  N33  C32     0.00   0.0  0
 52J  CONST_13  C27  C26  C25  C24     0.00   0.0  0
 52J  CONST_14  C27  C28  C29  C24     0.00   0.0  0
 52J  CONST_15  C28  C27  C26  C25     0.00   0.0  0
 52J  CONST_16  C28  C29  C24  C25     0.00   0.0  0
 52J  CONST_17  C29  C28  C27  C26     0.00   0.0  0
 52J  CONST_18  C29  C24  C25  C26     0.00   0.0  0
 52J  CONST_19  C34  N36  C02  N01   180.00   0.0  0
 52J  CONST_20  C32  C03  C02  N01   180.00   0.0  0
 52J  CONST_21  N35  C34  N36  C02   180.00   0.0  0
 52J  CONST_22  N36  C02  C03  C04   180.00   0.0  0
 52J  CONST_23  N33  C32  C03  C04   180.00   0.0  0
 52J  CONST_24  C13  C31  C05  C04   180.00   0.0  0
 52J  CONST_25  C07  C06  C05  C04   180.00   0.0  0
 52J  CONST_26  C14  C13  C31  C05   180.00   0.0  0
 52J  CONST_27  O08  C07  C06  C05   180.00   0.0  0
 52J  CONST_28  O11  C10  C07  C06   180.00   0.0  0
 52J  CONST_29  C14  C13  C10  C07   180.00   0.0  0
 52J  CONST_30  C13  C10  C07  O08   180.00   0.0  0
 52J  CONST_31  C31  C13  C10  O11   180.00   0.0  0
 52J  CONST_32  N35  C34  N33  C32   180.00   0.0  0
 52J  CONST_33  H13  C32  C03  C02   180.00   0.0  0
 52J  CONST_34  H12  C31  C05  C06   180.00   0.0  0
 52J  CONST_35  H5   C06  C07  C10   180.00   0.0  0
 52J  CONST_36  H28  C26  C25  C19     0.00   0.0  0
 52J  CONST_37  H31  C29  C24  C20     0.00   0.0  0
 52J  CONST_38  H30  C28  C29  C24   180.00   0.0  0
 52J  CONST_39  H29  C27  C26  C25   180.00   0.0  0
 52J  CONST_40  N18  N17  C16  O30   180.00   0.0  0
 52J  CONST_41  C20  N17  C16  O30     0.00   0.0  0
 52J  CONST_42  N18  N17  C16  C15     0.00   0.0  0
 52J  CONST_43  C20  N17  C16  C15   180.00   0.0  0
 52J  CONST_44  H1   N01  C02  C03   180.00   0.0  0
 52J  CONST_45  H2   N01  C02  C03     0.00   0.0  0
 52J  CONST_48  C16  C15  C14  C13   180.00   0.0  0
 52J  CONST_49  H17  C15  C14  C13     0.00   0.0  0
 52J  CONST_50  H16  C14  C15  C16     0.00   0.0  0
 52J  Var_01    C25  C19  N18  N17    -4.87  30.0  1
 52J  Var_02    C26  C25  C19  N18  -162.45  30.0  1
 52J  Var_03    C20  N17  N18  C19   -27.19  30.0  1
 52J  Var_04    C05  C04  C03  C02    68.65  30.0  2
 52J  Var_05    C31  C05  C04  C03    44.65  30.0  2
 52J  Var_06    C10  C07  O08  C09  -179.56  30.0  2
 52J  Var_07    C15  C14  C13  C10   176.10  30.0  2
 52J  Var_08    C13  C10  O11  C12   -94.68  30.0  3
 52J  Var_09    N17  C16  C15  C14  -170.23  30.0  2
 52J  Var_10    C37  C22  C21  C20   -67.30  30.0  3
 52J  Var_11    H6   C09  O08  C07    61.13  30.0  3
 52J  Var_12    H9   C12  O11  C10   -59.03  30.0  3
 52J  Var_13    H32  C37  C22  C21   -59.93  30.0  3
 52J  Var_14    H25  C23  C22  C21    60.87  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
 52J  chir_01  C20  C24  N17  C21  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
 52J  plan-1  N01  0.020
 52J  plan-1  C02  0.020
 52J  plan-1  C03  0.020
 52J  plan-1  C04  0.020
 52J  plan-1  C32  0.020
 52J  plan-1  N33  0.020
 52J  plan-1  C34  0.020
 52J  plan-1  N35  0.020
 52J  plan-1  N36  0.020
 52J  plan-1  H13  0.020
 52J  plan-2  C13  0.020
 52J  plan-2  C14  0.020
 52J  plan-2  C15  0.020
 52J  plan-2  C16  0.020
 52J  plan-2  H16  0.020
 52J  plan-2  H17  0.020
 52J  plan-3  C04  0.020
 52J  plan-3  C05  0.020
 52J  plan-3  C06  0.020
 52J  plan-3  C07  0.020
 52J  plan-3  O08  0.020
 52J  plan-3  C10  0.020
 52J  plan-3  O11  0.020
 52J  plan-3  C13  0.020
 52J  plan-3  C31  0.020
 52J  plan-3  C14  0.020
 52J  plan-3  H5   0.020
 52J  plan-3  H12  0.020
 52J  plan-4  C19  0.020
 52J  plan-4  C20  0.020
 52J  plan-4  C24  0.020
 52J  plan-4  C25  0.020
 52J  plan-4  C26  0.020
 52J  plan-4  C27  0.020
 52J  plan-4  C28  0.020
 52J  plan-4  C29  0.020
 52J  plan-4  H28  0.020
 52J  plan-4  H29  0.020
 52J  plan-4  H30  0.020
 52J  plan-4  H31  0.020
 52J  plan-5  O30  0.020
 52J  plan-5  C15  0.020
 52J  plan-5  C16  0.020
 52J  plan-5  N17  0.020
 52J  plan-5  N18  0.020
 52J  plan-5  C20  0.020
 52J  plan-6  N01  0.020
 52J  plan-6  C02  0.020
 52J  plan-6  H1   0.020
 52J  plan-6  H2   0.020
 52J  plan-7  C34  0.020
 52J  plan-7  N35  0.020
 52J  plan-7  H14  0.020
 52J  plan-7  H15  0.020

