# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Tue Mar  8 14:25:42 2022
#   Inital geometry file: a 174 line input string
#   Ligand name: (2E)-3-{5-[(2,4-diaminopyrimidin-5-yl)methyl]-2,3-dimethoxyphenyl}-1-[(1R)-1-phenylphthalazin-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]3c5ccccc5)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
 34R  34R  (2E)-3-{5-[(2,4-diaminopyrimidin-5-yl)methyl]-2,3-dimethoxyphenyl}-1-[(1R)-1-phenylphthalazin-2(1H)-yl]prop-2-en-1-one  ligand  67  39  .  2022-03-10  2022-03-10
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_34R
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
 34R  O30  O  O     0  -0.465  -1.9820  -1.5403   1.4953
 34R  C16  C  C     0   0.601  -1.5957  -0.6776   0.7236
 34R  C15  C  C1    0  -0.413  -0.2315  -0.6474   0.1635
 34R  C14  C  C1    0  -0.215   0.6341  -1.6201   0.4716
 34R  C13  C  CR6   0   0.075   2.0137  -1.6941  -0.0036
 34R  C10  C  CR6   0   0.210   2.7094  -2.8988   0.1119
 34R  O11  O  O2    0  -0.479   2.1236  -3.9872   0.6740
 34R  C12  C  CH3   0  -0.411   1.4847  -4.8604  -0.2509
 34R  C07  C  CR6   0   0.358   4.0341  -2.9960  -0.3400
 34R  O08  O  O2    0  -0.462   4.6183  -4.1950  -0.1891
 34R  C09  C  CH3   0  -0.441   5.9546  -4.3519  -0.6251
 34R  C06  C  CR16  0  -0.473   4.6512  -1.8801  -0.8916
 34R  C05  C  CR6   0   0.136   3.9689  -0.6671  -0.9979
 34R  C04  C  CH2   0  -0.590   4.6556   0.5340  -1.6120
 34R  C03  C  CR6   0  -0.068   4.4553   1.8070  -0.8481
 34R  C32  C  CR16  0  -0.078   3.7373   2.8681  -1.3463
 34R  N33  N  N     0  -0.487   3.5431   4.0231  -0.7127
 34R  C34  C  CR6   0   0.533   4.1071   4.1102   0.4920
 34R  N35  N  NH2   0  -0.823   3.9779   5.2855   1.1515
 34R  N36  N  N     0  -0.507   4.8143   3.1570   1.0983
 34R  C02  C  CR6   0   0.467   4.9929   2.0129   0.4452
 34R  N01  N  NH2   0  -0.826   5.7327   1.0690   1.0554
 34R  C31  C  CR16  0  -0.377   2.6661  -0.5817  -0.5474
 34R  N17  N  NR6   0  -0.387  -2.4526   0.3354   0.3555
 34R  N18  N  N     0  -0.211  -2.0228   1.2303  -0.5632
 34R  C19  C  CR16  0  -0.109  -2.7407   2.2510  -0.8191
 34R  C22  C  CR66  0   0.005  -3.9850   2.5645  -0.1457
 34R  C40  C  CR16  0  -0.302  -4.6289   3.7877  -0.3238
 34R  C38  C  CR16  0  -0.254  -5.7758   4.0744   0.3965
 34R  C37  C  CR16  0  -0.241  -6.2738   3.1415   1.3003
 34R  C23  C  CR16  0  -0.294  -5.6336   1.9221   1.4759
 34R  C21  C  CR66  0   0.166  -4.4919   1.6264   0.7469
 34R  C20  C  CR16  0  -0.261  -3.8280   0.2773   0.8625
 34R  C24  C  CR6   0   0.186  -4.6473  -0.7763   0.1447
 34R  C25  C  CR16  0  -0.312  -5.4531  -1.6369   0.8804
 34R  C26  C  CR16  0  -0.241  -6.2552  -2.5737   0.2421
 34R  C27  C  CR16  0  -0.266  -6.2497  -2.6637  -1.1430
 34R  C28  C  CR16  0  -0.238  -5.4407  -1.8104  -1.8837
 34R  C29  C  CR16  0  -0.305  -4.6465  -0.8692  -1.2446
 34R  H1   H  H     0   0.283   0.0355   0.1622  -0.4983
 34R  H2   H  H     0   0.267   0.3002  -2.4250   1.1162
 34R  H3   H  HCH3  0   0.242   1.0534  -5.6762   0.3256
 34R  H4   H  HCH3  0   0.222   0.6841  -4.3500  -0.7933
 34R  H5   H  HCH3  0   0.230   2.1912  -5.2743  -0.9735
 34R  H6   H  HCH3  0   0.264   6.2272  -5.3828  -0.4152
 34R  H7   H  HCH3  0   0.232   6.0574  -4.1718  -1.6982
 34R  H8   H  HCH3  0   0.231   6.6392  -3.6895  -0.0892
 34R  H9   H  HCR6  0   0.287   5.6745  -1.9341  -1.2417
 34R  H10  H  HCH2  0   0.264   5.7231   0.3186  -1.7236
 34R  H11  H  HCH2  0   0.280   4.2778   0.6774  -2.6284
 34R  H12  H  HCR6  0   0.254   3.2853   2.7821  -2.3316
 34R  H13  H  HNH2  0   0.388   3.2793   5.9323   0.8291
 34R  H14  H  HNH2  0   0.388   4.1853   5.3045   2.1349
 34R  H15  H  HNH2  0   0.394   5.9906   1.2094   2.0176
 34R  H16  H  HNH2  0   0.405   5.7355   0.1193   0.7271
 34R  H17  H  HCR6  0   0.244   2.1475   0.3671  -0.6024
 34R  H18  H  HCR6  0   0.283  -2.3433   2.9333  -1.5616
 34R  H19  H  HCR6  0   0.264  -4.2211   4.5116  -1.0188
 34R  H20  H  HCR6  0   0.266  -6.2780   5.0231   0.2625
 34R  H21  H  HCR6  0   0.268  -7.1666   3.3640   1.8696
 34R  H22  H  HCR6  0   0.259  -6.0348   1.2004   2.1771
 34R  H23  H  HCR6  0   0.305  -3.7745   0.0062   1.9183
 34R  H24  H  HCR6  0   0.253  -5.4525  -1.5764   1.9624
 34R  H25  H  HCR6  0   0.258  -6.8764  -3.2381   0.8287
 34R  H26  H  HCR6  0   0.258  -6.8681  -3.3967  -1.6446
 34R  H27  H  HCR6  0   0.258  -5.4293  -1.8765  -2.9641
 34R  H28  H  HCR6  0   0.253  -4.0268  -0.2116  -1.8426

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
 34R  N01  C02  single    1.346  0.020  1.346
 34R  C02  N36  aromatic  1.329  0.020  1.329
 34R  C02  C03  aromatic  1.416  0.020  1.416
 34R  N36  C34  aromatic  1.333  0.020  1.333
 34R  C04  C03  single    1.498  0.020  1.498
 34R  C04  C05  single    1.514  0.020  1.514
 34R  C03  C32  aromatic  1.375  0.020  1.375
 34R  C05  C31  aromatic  1.381  0.020  1.381
 34R  C05  C06  aromatic  1.396  0.020  1.396
 34R  C34  N35  single    1.354  0.020  1.354
 34R  C34  N33  aromatic  1.333  0.020  1.333
 34R  C31  C13  aromatic  1.400  0.020  1.400
 34R  C06  C07  aromatic  1.389  0.020  1.389
 34R  C32  N33  aromatic  1.332  0.020  1.332
 34R  C28  C27  aromatic  1.390  0.020  1.390
 34R  C28  C29  aromatic  1.388  0.020  1.388
 34R  C27  C26  aromatic  1.388  0.020  1.388
 34R  N18  C19  double    1.274  0.020  1.274
 34R  N18  N17  single    1.353  0.020  1.353
 34R  C09  O08  single    1.414  0.020  1.414
 34R  C19  C22  single    1.449  0.020  1.449
 34R  C29  C24  aromatic  1.392  0.020  1.392
 34R  C13  C10  aromatic  1.396  0.020  1.396
 34R  C13  C14  single    1.461  0.020  1.461
 34R  C07  C10  aromatic  1.403  0.020  1.403
 34R  C07  O08  single    1.342  0.020  1.342
 34R  C15  C14  double    1.338  0.020  1.338
 34R  C15  C16  single    1.475  0.020  1.475
 34R  C26  C25  aromatic  1.389  0.020  1.389
 34R  C10  O11  single    1.358  0.020  1.358
 34R  N17  C16  single    1.377  0.020  1.377
 34R  N17  C20  single    1.467  0.020  1.467
 34R  C24  C25  aromatic  1.390  0.020  1.390
 34R  C24  C20  single    1.515  0.020  1.515
 34R  C22  C40  aromatic  1.394  0.020  1.394
 34R  C22  C21  aromatic  1.391  0.020  1.391
 34R  C40  C38  aromatic  1.384  0.020  1.384
 34R  C16  O30  double    1.220  0.020  1.220
 34R  C20  C21  single    1.508  0.020  1.508
 34R  O11  C12  single    1.423  0.020  1.423
 34R  C21  C23  aromatic  1.387  0.020  1.387
 34R  C38  C37  aromatic  1.391  0.020  1.391
 34R  C23  C37  aromatic  1.388  0.020  1.388
 34R  C15  H1   single    0.930  0.020  1.080
 34R  C14  H2   single    0.930  0.020  1.080
 34R  C12  H3   single    0.970  0.020  1.090
 34R  C12  H4   single    0.970  0.020  1.090
 34R  C12  H5   single    0.970  0.020  1.090
 34R  C09  H6   single    0.970  0.020  1.090
 34R  C09  H7   single    0.970  0.020  1.090
 34R  C09  H8   single    0.970  0.020  1.090
 34R  C06  H9   single    0.930  0.020  1.080
 34R  C04  H10  single    0.970  0.020  1.090
 34R  C04  H11  single    0.970  0.020  1.090
 34R  C32  H12  single    0.930  0.020  1.080
 34R  N35  H13  single    0.890  0.020  1.040
 34R  N35  H14  single    0.890  0.020  1.040
 34R  N01  H15  single    0.890  0.020  1.040
 34R  N01  H16  single    0.890  0.020  1.040
 34R  C31  H17  single    0.930  0.020  1.080
 34R  C19  H18  single    0.930  0.020  1.080
 34R  C40  H19  single    0.930  0.020  1.080
 34R  C38  H20  single    0.930  0.020  1.080
 34R  C37  H21  single    0.930  0.020  1.080
 34R  C23  H22  single    0.930  0.020  1.080
 34R  C20  H23  single    0.970  0.020  1.090
 34R  C25  H24  single    0.930  0.020  1.080
 34R  C26  H25  single    0.930  0.020  1.080
 34R  C27  H26  single    0.930  0.020  1.080
 34R  C28  H27  single    0.930  0.020  1.080
 34R  C29  H28  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
 34R  N17  C16  C15  117.32  3.000
 34R  N17  C16  O30  119.48  3.000
 34R  C15  C16  O30  123.19  3.000
 34R  H1   C15  C14  121.77  3.000
 34R  H1   C15  C16  118.49  3.000
 34R  C14  C15  C16  119.74  3.000
 34R  H2   C14  C13  116.53  3.000
 34R  H2   C14  C15  118.52  3.000
 34R  C13  C14  C15  124.95  3.000
 34R  C31  C13  C10  119.06  3.000
 34R  C10  C13  C14  119.17  3.000
 34R  C31  C13  C14  121.75  3.000
 34R  C07  C10  O11  119.02  3.000
 34R  O11  C10  C13  120.73  3.000
 34R  C07  C10  C13  120.25  3.000
 34R  C12  O11  C10  114.60  3.000
 34R  H5   C12  H4   108.81  3.000
 34R  H5   C12  H3   108.84  3.000
 34R  H4   C12  H3   108.82  3.000
 34R  H5   C12  O11  111.84  3.000
 34R  H4   C12  O11  111.38  3.000
 34R  H3   C12  O11  107.07  3.000
 34R  C06  C07  O08  124.67  3.000
 34R  O08  C07  C10  115.89  3.000
 34R  C06  C07  C10  119.44  3.000
 34R  C09  O08  C07  118.40  3.000
 34R  H8   C09  H7   108.83  3.000
 34R  H8   C09  H6   108.85  3.000
 34R  H7   C09  H6   108.80  3.000
 34R  H8   C09  O08  111.93  3.000
 34R  H7   C09  O08  111.91  3.000
 34R  H6   C09  O08  106.42  3.000
 34R  H9   C06  C05  118.73  3.000
 34R  H9   C06  C07  120.53  3.000
 34R  C05  C06  C07  120.74  3.000
 34R  C31  C05  C04  120.74  3.000
 34R  C31  C05  C06  119.34  3.000
 34R  C04  C05  C06  119.92  3.000
 34R  H11  C04  H10  105.53  3.000
 34R  H11  C04  C03  108.44  3.000
 34R  H10  C04  C03  110.46  3.000
 34R  H11  C04  C05  108.93  3.000
 34R  H10  C04  C05  109.12  3.000
 34R  C03  C04  C05  114.00  3.000
 34R  C02  C03  C32  114.66  3.000
 34R  C32  C03  C04  122.75  3.000
 34R  C02  C03  C04  122.59  3.000
 34R  H12  C32  N33  116.05  3.000
 34R  H12  C32  C03  118.97  3.000
 34R  N33  C32  C03  124.98  3.000
 34R  C34  N33  C32  115.15  3.000
 34R  N36  C34  N35  116.73  3.000
 34R  N35  C34  N33  117.17  3.000
 34R  N36  C34  N33  126.07  3.000
 34R  H14  N35  H13  116.43  3.000
 34R  H14  N35  C34  118.25  3.000
 34R  H13  N35  C34  117.94  3.000
 34R  C02  N36  C34  117.60  3.000
 34R  N01  C02  N36  117.05  3.000
 34R  N36  C02  C03  121.53  3.000
 34R  N01  C02  C03  121.40  3.000
 34R  H16  N01  H15  116.34  3.000
 34R  H16  N01  C02  121.09  3.000
 34R  H15  N01  C02  118.48  3.000
 34R  H17  C31  C05  119.31  3.000
 34R  H17  C31  C13  119.54  3.000
 34R  C05  C31  C13  121.15  3.000
 34R  C20  N17  N18  123.98  3.000
 34R  C20  N17  C16  117.51  3.000
 34R  N18  N17  C16  118.07  3.000
 34R  C19  N18  N17  119.17  3.000
 34R  H18  C19  C22  119.80  3.000
 34R  H18  C19  N18  115.81  3.000
 34R  C22  C19  N18  124.32  3.000
 34R  C21  C22  C40  120.37  3.000
 34R  C21  C22  C19  117.74  3.000
 34R  C40  C22  C19  121.81  3.000
 34R  H19  C40  C38  120.49  3.000
 34R  H19  C40  C22  119.64  3.000
 34R  C38  C40  C22  119.87  3.000
 34R  H20  C38  C37  120.16  3.000
 34R  H20  C38  C40  120.12  3.000
 34R  C37  C38  C40  119.72  3.000
 34R  H21  C37  C23  119.64  3.000
 34R  H21  C37  C38  119.95  3.000
 34R  C23  C37  C38  120.41  3.000
 34R  H22  C23  C21  120.21  3.000
 34R  H22  C23  C37  119.75  3.000
 34R  C21  C23  C37  120.03  3.000
 34R  C20  C21  C23  120.86  3.000
 34R  C23  C21  C22  119.59  3.000
 34R  C20  C21  C22  119.49  3.000
 34R  H23  C20  C24  108.18  3.000
 34R  H23  C20  C21  108.54  3.000
 34R  C24  C20  C21  110.34  3.000
 34R  H23  C20  N17  107.35  3.000
 34R  C21  C20  N17  110.54  3.000
 34R  C24  C20  N17  111.76  3.000
 34R  C29  C24  C25  119.16  3.000
 34R  C25  C24  C20  119.56  3.000
 34R  C29  C24  C20  121.24  3.000
 34R  H24  C25  C26  119.80  3.000
 34R  H24  C25  C24  119.58  3.000
 34R  C26  C25  C24  120.62  3.000
 34R  H25  C26  C27  120.22  3.000
 34R  H25  C26  C25  119.77  3.000
 34R  C27  C26  C25  120.01  3.000
 34R  H26  C27  C28  120.09  3.000
 34R  H26  C27  C26  120.27  3.000
 34R  C28  C27  C26  119.63  3.000
 34R  H27  C28  C29  119.68  3.000
 34R  H27  C28  C27  120.04  3.000
 34R  C29  C28  C27  120.28  3.000
 34R  H28  C29  C28  119.00  3.000
 34R  H28  C29  C24  120.70  3.000
 34R  C28  C29  C24  120.30  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
 34R  CONST_01  C06  C05  C31  C13     0.00   0.0  0
 34R  CONST_02  C06  C07  C10  C13     0.00   0.0  0
 34R  CONST_03  C05  C31  C13  C10     0.00   0.0  0
 34R  CONST_04  C05  C06  C07  C10     0.00   0.0  0
 34R  CONST_05  C31  C05  C06  C07     0.00   0.0  0
 34R  CONST_06  C31  C13  C10  C07     0.00   0.0  0
 34R  CONST_07  C34  N36  C02  C03     0.00   0.0  0
 34R  CONST_08  C34  N33  C32  C03     0.00   0.0  0
 34R  CONST_09  N36  C02  C03  C32     0.00   0.0  0
 34R  CONST_10  N36  C34  N33  C32     0.00   0.0  0
 34R  CONST_11  C02  N36  C34  N33     0.00   0.0  0
 34R  CONST_12  C02  C03  C32  N33     0.00   0.0  0
 34R  CONST_13  C37  C38  C40  C22     0.00   0.0  0
 34R  CONST_14  C37  C23  C21  C22     0.00   0.0  0
 34R  CONST_15  C23  C21  C22  C40     0.00   0.0  0
 34R  CONST_16  C23  C37  C38  C40     0.00   0.0  0
 34R  CONST_17  C21  C22  C40  C38     0.00   0.0  0
 34R  CONST_18  C21  C23  C37  C38     0.00   0.0  0
 34R  CONST_19  C27  C28  C29  C24     0.00   0.0  0
 34R  CONST_20  C27  C26  C25  C24     0.00   0.0  0
 34R  CONST_21  C28  C27  C26  C25     0.00   0.0  0
 34R  CONST_22  C28  C29  C24  C25     0.00   0.0  0
 34R  CONST_23  C29  C28  C27  C26     0.00   0.0  0
 34R  CONST_24  C29  C24  C25  C26     0.00   0.0  0
 34R  CONST_25  C28  C29  C24  C20   180.00   0.0  0
 34R  CONST_26  C26  C25  C24  C20   180.00   0.0  0
 34R  CONST_27  C05  C31  C13  C14   180.00   0.0  0
 34R  CONST_28  C07  C10  C13  C14   180.00   0.0  0
 34R  CONST_29  C04  C05  C31  C13   180.00   0.0  0
 34R  CONST_30  O08  C07  C10  C13   180.00   0.0  0
 34R  CONST_31  C31  C13  C10  O11   180.00   0.0  0
 34R  CONST_32  C06  C07  C10  O11   180.00   0.0  0
 34R  CONST_33  C04  C05  C06  C07   180.00   0.0  0
 34R  CONST_34  C05  C06  C07  O08   180.00   0.0  0
 34R  CONST_35  N36  C02  C03  C04   180.00   0.0  0
 34R  CONST_36  N33  C32  C03  C04   180.00   0.0  0
 34R  CONST_37  N01  C02  C03  C32   180.00   0.0  0
 34R  CONST_38  N35  C34  N33  C32   180.00   0.0  0
 34R  CONST_39  N01  C02  N36  C34   180.00   0.0  0
 34R  CONST_40  C02  N36  C34  N35   180.00   0.0  0
 34R  CONST_41  H17  C31  C13  C10   180.00   0.0  0
 34R  CONST_42  H9   C06  C07  C10   180.00   0.0  0
 34R  CONST_43  H12  C32  N33  C34   180.00   0.0  0
 34R  CONST_44  H19  C40  C22  C19     0.00   0.0  0
 34R  CONST_45  H20  C38  C40  C22   180.00   0.0  0
 34R  CONST_46  H22  C23  C21  C22   180.00   0.0  0
 34R  CONST_47  H21  C37  C38  C40   180.00   0.0  0
 34R  CONST_48  H28  C29  C24  C20     0.00   0.0  0
 34R  CONST_49  H24  C25  C24  C20     0.00   0.0  0
 34R  CONST_50  H27  C28  C29  C24   180.00   0.0  0
 34R  CONST_51  H25  C26  C25  C24   180.00   0.0  0
 34R  CONST_52  H26  C27  C26  C25   180.00   0.0  0
 34R  CONST_53  N18  N17  C16  O30   180.00   0.0  0
 34R  CONST_54  C20  N17  C16  O30     0.00   0.0  0
 34R  CONST_55  N18  N17  C16  C15     0.00   0.0  0
 34R  CONST_56  C20  N17  C16  C15   180.00   0.0  0
 34R  CONST_57  H15  N01  C02  C03   180.00   0.0  0
 34R  CONST_61  C13  C14  C15  C16   180.00   0.0  0
 34R  CONST_62  H1   C15  C14  C13     0.00   0.0  0
 34R  CONST_63  H2   C14  C15  C16     0.00   0.0  0
 34R  Var_01    C22  C19  N18  N17     2.79  30.0  1
 34R  Var_02    C40  C22  C19  N18   170.42  30.0  1
 34R  Var_03    C20  N17  N18  C19    14.92  30.0  1
 34R  Var_04    C03  C04  C05  C06  -135.23  30.0  3
 34R  Var_05    C02  C03  C04  C05    66.89  30.0  2
 34R  Var_06    C31  C13  C14  C15    16.82  30.0  2
 34R  Var_07    C07  C10  O11  C12   -87.84  30.0  2
 34R  Var_08    C06  C07  O08  C09    -0.40  30.0  2
 34R  Var_09    N17  C16  C15  C14  -178.91  30.0  2
 34R  Var_10    H3   C12  O11  C10  -179.47  30.0  3
 34R  Var_11    H6   C09  O08  C07  -179.85  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
 34R  chir_01  C20  N17  C24  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
 34R  plan-1  C14  0.020
 34R  plan-1  C13  0.020
 34R  plan-1  C10  0.020
 34R  plan-1  O11  0.020
 34R  plan-1  C07  0.020
 34R  plan-1  O08  0.020
 34R  plan-1  C06  0.020
 34R  plan-1  C05  0.020
 34R  plan-1  C04  0.020
 34R  plan-1  C31  0.020
 34R  plan-1  H9   0.020
 34R  plan-1  H17  0.020
 34R  plan-2  C16  0.020
 34R  plan-2  C15  0.020
 34R  plan-2  C14  0.020
 34R  plan-2  C13  0.020
 34R  plan-2  H1   0.020
 34R  plan-2  H2   0.020
 34R  plan-3  C04  0.020
 34R  plan-3  C03  0.020
 34R  plan-3  C32  0.020
 34R  plan-3  N33  0.020
 34R  plan-3  C34  0.020
 34R  plan-3  N35  0.020
 34R  plan-3  N36  0.020
 34R  plan-3  C02  0.020
 34R  plan-3  N01  0.020
 34R  plan-3  H12  0.020
 34R  plan-4  C19  0.020
 34R  plan-4  C22  0.020
 34R  plan-4  C40  0.020
 34R  plan-4  C38  0.020
 34R  plan-4  C37  0.020
 34R  plan-4  C23  0.020
 34R  plan-4  C21  0.020
 34R  plan-4  C20  0.020
 34R  plan-4  H19  0.020
 34R  plan-4  H20  0.020
 34R  plan-4  H21  0.020
 34R  plan-4  H22  0.020
 34R  plan-5  C20  0.020
 34R  plan-5  C24  0.020
 34R  plan-5  C25  0.020
 34R  plan-5  C26  0.020
 34R  plan-5  C27  0.020
 34R  plan-5  C28  0.020
 34R  plan-5  C29  0.020
 34R  plan-5  H24  0.020
 34R  plan-5  H25  0.020
 34R  plan-5  H26  0.020
 34R  plan-5  H27  0.020
 34R  plan-5  H28  0.020
 34R  plan-6  O30  0.020
 34R  plan-6  C16  0.020
 34R  plan-6  C15  0.020
 34R  plan-6  N17  0.020
 34R  plan-6  N18  0.020
 34R  plan-6  C20  0.020
 34R  plan-7  C34  0.020
 34R  plan-7  N35  0.020
 34R  plan-7  H13  0.020
 34R  plan-7  H14  0.020
 34R  plan-8  C02  0.020
 34R  plan-8  N01  0.020
 34R  plan-8  H15  0.020
 34R  plan-8  H16  0.020

