# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Tue Mar  8 14:25:54 2022
#   Inital geometry file: a 174 line input string
#   Ligand name: (2E)-3-{5-[(2,4-diaminopyrimidin-5-yl)methyl]-2,3-dimethoxyphenyl}-1-[(1S)-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
 34S  34S  (2E)-3-{5-[(2,4-diaminopyrimidin-5-yl)methyl]-2,3-dimethoxyphenyl}-1-[(1S)-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_34S
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
 34S  O30  O  O     0  -0.465   2.0603  -1.9170  -1.1523
 34S  C16  C  C     0   0.603   1.7031  -1.1879  -0.2414
 34S  N17  N  NT    0  -0.386   2.6393  -0.4404   0.4360
 34S  N18  N  N     0  -0.211   2.2052   0.3839   1.4161
 34S  C19  C  C1    0  -0.108   3.0571   0.9758   2.1551
 34S  C22  C  CR6   0   0.003   4.4919   0.7966   2.0548
 34S  C40  C  CR16  0  -0.303   5.3677   1.3307   2.9987
 34S  C38  C  CR16  0  -0.254   6.7256   1.0818   2.8982
 34S  C37  C  CR16  0  -0.242   7.2078   0.2934   1.8581
 34S  C23  C  CR16  0  -0.290   6.3360  -0.2364   0.9169
 34S  C21  C  CR6   0   0.160   4.9759   0.0192   1.0088
 34S  C20  C  CH1   0  -0.258   4.0266  -0.4911  -0.0453
 34S  C24  C  CR6   0   0.186   4.1965   0.2844  -1.3359
 34S  C25  C  CR16  0  -0.300   3.8269   1.6244  -1.4193
 34S  C26  C  CR16  0  -0.239   4.0176   2.3313  -2.5977
 34S  C27  C  CR16  0  -0.266   4.5883   1.7093  -3.7019
 34S  C28  C  CR16  0  -0.243   4.9612   0.3749  -3.6226
 34S  C29  C  CR16  0  -0.311   4.7598  -0.3338  -2.4451
 34S  C15  C  C1    0  -0.414   0.2971  -1.0712   0.1921
 34S  C14  C  C1    0  -0.214  -0.6401  -1.8192  -0.4017
 34S  C13  C  CR6   0   0.072  -2.0662  -1.7903  -0.0849
 34S  C10  C  CR6   0   0.214  -2.8850  -2.8224  -0.5467
 34S  O11  O  O2    0  -0.480  -2.3692  -3.8318  -1.2941
 34S  C12  C  CH3   0  -0.412  -2.0166  -4.9984  -0.5584
 34S  C07  C  CR6   0   0.358  -4.2588  -2.8183  -0.2600
 34S  O08  O  O2    0  -0.462  -4.9611  -3.8541  -0.7453
 34S  C09  C  CH3   0  -0.440  -6.3491  -3.9109  -0.4787
 34S  C06  C  CR16  0  -0.472  -4.8003  -1.7713   0.4752
 34S  C05  C  CR6   0   0.133  -3.9927  -0.7257   0.9255
 34S  C04  C  CH2   0  -0.588  -4.6035   0.4124   1.7151
 34S  C03  C  CR6   0  -0.066  -4.1646   1.7704   1.2568
 34S  C32  C  CR16  0  -0.079  -3.4157   2.6135   2.0432
 34S  N33  N  N     0  -0.485  -3.0061   3.8288   1.6848
 34S  C34  C  CR6   0   0.531  -3.3726   4.2134   0.4626
 34S  N35  N  NH2   0  -0.822  -3.0132   5.4606   0.0716
 34S  N36  N  N     0  -0.505  -4.0894   3.4968  -0.4025
 34S  C02  C  CR6   0   0.463  -4.4877   2.2874  -0.0208
 34S  N01  N  NH2   0  -0.824  -5.2426   1.5890  -0.8914
 34S  C31  C  CR16  0  -0.376  -2.6413  -0.7403   0.6399
 34S  H1   H  H     0   0.282   2.6476   1.6173   2.9268
 34S  H2   H  HCR6  0   0.264   4.9785   1.9301   3.8130
 34S  H3   H  HCR6  0   0.266   7.4082   1.4941   3.6291
 34S  H4   H  HCR6  0   0.267   8.2678   0.0912   1.7795
 34S  H5   H  HCR6  0   0.259   6.7211  -0.8410   0.1045
 34S  H6   H  HCH1  0   0.304   4.2645  -1.5381  -0.2434
 34S  H7   H  HCR6  0   0.253   3.3869   2.1289  -0.5672
 34S  H8   H  HCR6  0   0.258   3.7237   3.3715  -2.6539
 34S  H9   H  HCR6  0   0.258   4.7400   2.2634  -4.6192
 34S  H10  H  HCR6  0   0.257   5.4011  -0.1183  -4.4796
 34S  H11  H  HCR6  0   0.252   5.0420  -1.3784  -2.3900
 34S  H12  H  H     0   0.283   0.0594  -0.3864   0.9916
 34S  H13  H  H     0   0.266  -0.3325  -2.5109  -1.1772
 34S  H14  H  HCH3  0   0.223  -1.2535  -4.7803   0.1935
 34S  H15  H  HCH3  0   0.231  -2.8817  -5.4442  -0.0636
 34S  H16  H  HCH3  0   0.242  -1.6117  -5.7138  -1.2712
 34S  H17  H  HCH3  0   0.232  -6.5560  -3.9588   0.5934
 34S  H18  H  HCH3  0   0.231  -6.8815  -3.0561  -0.9034
 34S  H19  H  HCH3  0   0.264  -6.7149  -4.8203  -0.9483
 34S  H20  H  HCR6  0   0.289  -5.8588  -1.7466   0.7036
 34S  H21  H  HCH2  0   0.264  -5.6942   0.3283   1.6763
 34S  H22  H  HCH2  0   0.280  -4.3351   0.2987   2.7692
 34S  H23  H  HCR6  0   0.255  -3.1226   2.2858   3.0372
 34S  H24  H  HNH2  0   0.387  -2.2800   5.9144   0.5891
 34S  H25  H  HNH2  0   0.387  -3.0502   5.6715  -0.9110
 34S  H26  H  HNH2  0   0.393  -5.3129   1.9310  -1.8353
 34S  H27  H  HNH2  0   0.404  -5.3638   0.5975  -0.7781
 34S  H28  H  HCR6  0   0.243  -2.0261   0.0881   0.9679

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
 34S  N01  C02  single    1.347  0.020  1.347
 34S  C02  N36  aromatic  1.329  0.020  1.329
 34S  C02  C03  aromatic  1.416  0.020  1.416
 34S  N36  C34  aromatic  1.333  0.020  1.333
 34S  C38  C40  aromatic  1.384  0.020  1.384
 34S  C38  C37  aromatic  1.391  0.020  1.391
 34S  C40  C22  aromatic  1.394  0.020  1.394
 34S  C04  C03  single    1.499  0.020  1.499
 34S  C04  C05  single    1.514  0.020  1.514
 34S  C03  C32  aromatic  1.375  0.020  1.375
 34S  C37  C23  aromatic  1.388  0.020  1.388
 34S  C34  N35  single    1.356  0.020  1.356
 34S  C34  N33  aromatic  1.333  0.020  1.333
 34S  C22  C19  single    1.449  0.020  1.449
 34S  C22  C21  aromatic  1.390  0.020  1.390
 34S  C05  C31  aromatic  1.381  0.020  1.381
 34S  C05  C06  aromatic  1.396  0.020  1.396
 34S  C31  C13  aromatic  1.400  0.020  1.400
 34S  C19  N18  double    1.274  0.020  1.274
 34S  C32  N33  aromatic  1.332  0.020  1.332
 34S  C23  C21  aromatic  1.387  0.020  1.387
 34S  C06  C07  aromatic  1.389  0.020  1.389
 34S  C21  C20  single    1.508  0.020  1.508
 34S  N18  N17  single    1.352  0.020  1.352
 34S  C13  C14  single    1.461  0.020  1.461
 34S  C13  C10  aromatic  1.396  0.020  1.396
 34S  C14  C15  double    1.338  0.020  1.338
 34S  C07  C10  aromatic  1.403  0.020  1.403
 34S  C07  O08  single    1.342  0.020  1.342
 34S  C10  O11  single    1.358  0.020  1.358
 34S  N17  C20  single    1.469  0.020  1.469
 34S  N17  C16  single    1.376  0.020  1.376
 34S  C09  O08  single    1.415  0.020  1.415
 34S  C20  C24  single    1.515  0.020  1.515
 34S  C15  C16  single    1.476  0.020  1.476
 34S  C16  O30  double    1.220  0.020  1.220
 34S  O11  C12  single    1.424  0.020  1.424
 34S  C25  C24  aromatic  1.392  0.020  1.392
 34S  C25  C26  aromatic  1.387  0.020  1.387
 34S  C24  C29  aromatic  1.389  0.020  1.389
 34S  C26  C27  aromatic  1.390  0.020  1.390
 34S  C29  C28  aromatic  1.389  0.020  1.389
 34S  C27  C28  aromatic  1.388  0.020  1.388
 34S  C19  H1   single    0.930  0.020  1.080
 34S  C40  H2   single    0.930  0.020  1.080
 34S  C38  H3   single    0.930  0.020  1.080
 34S  C37  H4   single    0.930  0.020  1.080
 34S  C23  H5   single    0.930  0.020  1.080
 34S  C20  H6   single    0.970  0.020  1.090
 34S  C25  H7   single    0.930  0.020  1.080
 34S  C26  H8   single    0.930  0.020  1.080
 34S  C27  H9   single    0.930  0.020  1.080
 34S  C28  H10  single    0.930  0.020  1.080
 34S  C29  H11  single    0.930  0.020  1.080
 34S  C15  H12  single    0.930  0.020  1.080
 34S  C14  H13  single    0.930  0.020  1.080
 34S  C12  H14  single    0.970  0.020  1.090
 34S  C12  H15  single    0.970  0.020  1.090
 34S  C12  H16  single    0.970  0.020  1.090
 34S  C09  H17  single    0.970  0.020  1.090
 34S  C09  H18  single    0.970  0.020  1.090
 34S  C09  H19  single    0.970  0.020  1.090
 34S  C06  H20  single    0.930  0.020  1.080
 34S  C04  H21  single    0.970  0.020  1.090
 34S  C04  H22  single    0.970  0.020  1.090
 34S  C32  H23  single    0.930  0.020  1.080
 34S  N35  H24  single    0.890  0.020  1.040
 34S  N35  H25  single    0.890  0.020  1.040
 34S  N01  H26  single    0.890  0.020  1.040
 34S  N01  H27  single    0.890  0.020  1.040
 34S  C31  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
 34S  C15  C16  N17  117.42  3.000
 34S  C15  C16  O30  123.05  3.000
 34S  N17  C16  O30  119.52  3.000
 34S  C20  N17  N18  124.17  3.000
 34S  C20  N17  C16  117.54  3.000
 34S  N18  N17  C16  118.00  3.000
 34S  C19  N18  N17  119.28  3.000
 34S  H1   C19  C22  119.76  3.000
 34S  H1   C19  N18  115.82  3.000
 34S  C22  C19  N18  124.37  3.000
 34S  C21  C22  C40  120.33  3.000
 34S  C21  C22  C19  117.76  3.000
 34S  C40  C22  C19  121.85  3.000
 34S  H2   C40  C38  120.43  3.000
 34S  H2   C40  C22  119.69  3.000
 34S  C38  C40  C22  119.88  3.000
 34S  H3   C38  C37  120.16  3.000
 34S  H3   C38  C40  120.10  3.000
 34S  C37  C38  C40  119.74  3.000
 34S  H4   C37  C23  119.65  3.000
 34S  H4   C37  C38  119.98  3.000
 34S  C23  C37  C38  120.37  3.000
 34S  H5   C23  C21  120.07  3.000
 34S  H5   C23  C37  119.88  3.000
 34S  C21  C23  C37  120.04  3.000
 34S  C20  C21  C23  120.58  3.000
 34S  C20  C21  C22  119.75  3.000
 34S  C23  C21  C22  119.62  3.000
 34S  H6   C20  C24  108.17  3.000
 34S  H6   C20  C21  108.32  3.000
 34S  C24  C20  C21  110.59  3.000
 34S  H6   C20  N17  107.36  3.000
 34S  C24  C20  N17  111.55  3.000
 34S  C21  C20  N17  110.72  3.000
 34S  C29  C24  C25  119.21  3.000
 34S  C29  C24  C20  119.85  3.000
 34S  C25  C24  C20  120.92  3.000
 34S  H7   C25  C26  119.11  3.000
 34S  H7   C25  C24  120.57  3.000
 34S  C26  C25  C24  120.32  3.000
 34S  H8   C26  C27  120.02  3.000
 34S  H8   C26  C25  119.77  3.000
 34S  C27  C26  C25  120.21  3.000
 34S  H9   C27  C28  120.20  3.000
 34S  H9   C27  C26  120.11  3.000
 34S  C28  C27  C26  119.68  3.000
 34S  H10  C28  C29  119.85  3.000
 34S  H10  C28  C27  120.14  3.000
 34S  C29  C28  C27  120.01  3.000
 34S  H11  C29  C28  119.82  3.000
 34S  H11  C29  C24  119.61  3.000
 34S  C28  C29  C24  120.57  3.000
 34S  H12  C15  C14  121.95  3.000
 34S  H12  C15  C16  118.53  3.000
 34S  C14  C15  C16  119.52  3.000
 34S  H13  C14  C13  116.41  3.000
 34S  H13  C14  C15  118.39  3.000
 34S  C13  C14  C15  125.20  3.000
 34S  C31  C13  C10  119.01  3.000
 34S  C10  C13  C14  119.09  3.000
 34S  C31  C13  C14  121.88  3.000
 34S  C07  C10  O11  119.11  3.000
 34S  O11  C10  C13  120.59  3.000
 34S  C07  C10  C13  120.29  3.000
 34S  C12  O11  C10  114.76  3.000
 34S  H16  C12  H15  108.87  3.000
 34S  H16  C12  H14  108.78  3.000
 34S  H15  C12  H14  108.84  3.000
 34S  H16  C12  O11  107.00  3.000
 34S  H15  C12  O11  111.88  3.000
 34S  H14  C12  O11  111.39  3.000
 34S  C06  C07  O08  124.68  3.000
 34S  O08  C07  C10  115.85  3.000
 34S  C06  C07  C10  119.46  3.000
 34S  C09  O08  C07  118.44  3.000
 34S  H19  C09  H18  108.82  3.000
 34S  H19  C09  H17  108.87  3.000
 34S  H18  C09  H17  108.86  3.000
 34S  H19  C09  O08  106.40  3.000
 34S  H18  C09  O08  111.92  3.000
 34S  H17  C09  O08  111.87  3.000
 34S  H20  C06  C05  118.71  3.000
 34S  H20  C06  C07  120.64  3.000
 34S  C05  C06  C07  120.65  3.000
 34S  C31  C05  C04  120.70  3.000
 34S  C31  C05  C06  119.44  3.000
 34S  C04  C05  C06  119.86  3.000
 34S  H22  C04  H21  105.70  3.000
 34S  H22  C04  C03  108.48  3.000
 34S  H21  C04  C03  110.52  3.000
 34S  H22  C04  C05  109.00  3.000
 34S  H21  C04  C05  109.01  3.000
 34S  C03  C04  C05  113.80  3.000
 34S  C02  C03  C32  114.62  3.000
 34S  C32  C03  C04  122.70  3.000
 34S  C02  C03  C04  122.68  3.000
 34S  H23  C32  N33  115.99  3.000
 34S  H23  C32  C03  119.02  3.000
 34S  N33  C32  C03  124.98  3.000
 34S  C34  N33  C32  115.19  3.000
 34S  N36  C34  N35  116.75  3.000
 34S  N35  C34  N33  117.20  3.000
 34S  N36  C34  N33  126.03  3.000
 34S  H25  N35  H24  115.78  3.000
 34S  H25  N35  C34  117.71  3.000
 34S  H24  N35  C34  117.39  3.000
 34S  C02  N36  C34  117.64  3.000
 34S  N01  C02  N36  116.99  3.000
 34S  N36  C02  C03  121.54  3.000
 34S  N01  C02  C03  121.44  3.000
 34S  H27  N01  H26  115.62  3.000
 34S  H27  N01  C02  120.39  3.000
 34S  H26  N01  C02  117.96  3.000
 34S  H28  C31  C05  119.02  3.000
 34S  H28  C31  C13  119.83  3.000
 34S  C05  C31  C13  121.13  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
 34S  CONST_01  C37  C38  C40  C22     0.00   0.0  0
 34S  CONST_02  C37  C23  C21  C22     0.00   0.0  0
 34S  CONST_03  C23  C37  C38  C40     0.00   0.0  0
 34S  CONST_04  C23  C21  C22  C40     0.00   0.0  0
 34S  CONST_05  C21  C22  C40  C38     0.00   0.0  0
 34S  CONST_06  C21  C23  C37  C38     0.00   0.0  0
 34S  CONST_07  C27  C26  C25  C24     0.00   0.0  0
 34S  CONST_08  C27  C28  C29  C24     0.00   0.0  0
 34S  CONST_09  C28  C29  C24  C25     0.00   0.0  0
 34S  CONST_10  C28  C27  C26  C25     0.00   0.0  0
 34S  CONST_11  C29  C24  C25  C26     0.00   0.0  0
 34S  CONST_12  C29  C28  C27  C26     0.00   0.0  0
 34S  CONST_13  C06  C05  C31  C13     0.00   0.0  0
 34S  CONST_14  C06  C07  C10  C13     0.00   0.0  0
 34S  CONST_15  C05  C31  C13  C10     0.00   0.0  0
 34S  CONST_16  C05  C06  C07  C10     0.00   0.0  0
 34S  CONST_17  C31  C05  C06  C07     0.00   0.0  0
 34S  CONST_18  C31  C13  C10  C07     0.00   0.0  0
 34S  CONST_19  C34  N36  C02  C03     0.00   0.0  0
 34S  CONST_20  C34  N33  C32  C03     0.00   0.0  0
 34S  CONST_21  N36  C02  C03  C32     0.00   0.0  0
 34S  CONST_22  N36  C34  N33  C32     0.00   0.0  0
 34S  CONST_23  C02  N36  C34  N33     0.00   0.0  0
 34S  CONST_24  C02  C03  C32  N33     0.00   0.0  0
 34S  CONST_25  C26  C25  C24  C20   180.00   0.0  0
 34S  CONST_26  C28  C29  C24  C20   180.00   0.0  0
 34S  CONST_27  C05  C31  C13  C14   180.00   0.0  0
 34S  CONST_28  C07  C10  C13  C14   180.00   0.0  0
 34S  CONST_29  C04  C05  C31  C13   180.00   0.0  0
 34S  CONST_30  O08  C07  C10  C13   180.00   0.0  0
 34S  CONST_31  C31  C13  C10  O11   180.00   0.0  0
 34S  CONST_32  C06  C07  C10  O11   180.00   0.0  0
 34S  CONST_33  C04  C05  C06  C07   180.00   0.0  0
 34S  CONST_34  C05  C06  C07  O08   180.00   0.0  0
 34S  CONST_35  N36  C02  C03  C04   180.00   0.0  0
 34S  CONST_36  N33  C32  C03  C04   180.00   0.0  0
 34S  CONST_37  N01  C02  C03  C32   180.00   0.0  0
 34S  CONST_38  N35  C34  N33  C32   180.00   0.0  0
 34S  CONST_39  N01  C02  N36  C34   180.00   0.0  0
 34S  CONST_40  C02  N36  C34  N35   180.00   0.0  0
 34S  CONST_41  H2   C40  C22  C19     0.00   0.0  0
 34S  CONST_42  H3   C38  C40  C22   180.00   0.0  0
 34S  CONST_43  H5   C23  C21  C22   180.00   0.0  0
 34S  CONST_44  H4   C37  C38  C40   180.00   0.0  0
 34S  CONST_45  H7   C25  C24  C20     0.00   0.0  0
 34S  CONST_46  H11  C29  C24  C20     0.00   0.0  0
 34S  CONST_47  H8   C26  C25  C24   180.00   0.0  0
 34S  CONST_48  H10  C28  C29  C24   180.00   0.0  0
 34S  CONST_49  H9   C27  C26  C25   180.00   0.0  0
 34S  CONST_50  H28  C31  C13  C10   180.00   0.0  0
 34S  CONST_51  H20  C06  C07  C10   180.00   0.0  0
 34S  CONST_52  H23  C32  N33  C34   180.00   0.0  0
 34S  CONST_53  N18  N17  C16  O30   180.00   0.0  0
 34S  CONST_54  C20  N17  C16  O30     0.00   0.0  0
 34S  CONST_55  C15  C16  N17  N18     0.00   0.0  0
 34S  CONST_56  C15  C16  N17  C20   180.00   0.0  0
 34S  CONST_57  H26  N01  C02  C03   180.00   0.0  0
 34S  CONST_61  C13  C14  C15  C16   180.00   0.0  0
 34S  CONST_62  H12  C15  C14  C13     0.00   0.0  0
 34S  CONST_63  H13  C14  C15  C16     0.00   0.0  0
 34S  Var_01    C22  C19  N18  N17    -2.21  30.0  1
 34S  Var_02    C40  C22  C19  N18  -171.40  30.0  1
 34S  Var_03    C20  N17  N18  C19   -14.04  30.0  1
 34S  Var_04    C03  C04  C05  C06  -133.74  30.0  3
 34S  Var_05    C02  C03  C04  C05    65.29  30.0  2
 34S  Var_06    C31  C13  C14  C15    16.36  30.0  2
 34S  Var_07    C07  C10  O11  C12   -85.33  30.0  3
 34S  Var_08    C06  C07  O08  C09    -1.15  30.0  1
 34S  Var_09    C14  C15  C16  N17  -177.34  30.0  1
 34S  Var_10    H14  C12  O11  C10   -60.64  30.0  3
 34S  Var_11    H17  C09  O08  C07   -60.72  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
 34S  chir_01  C20  C21  N17  C24  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
 34S  plan-1  C20  0.020
 34S  plan-1  C24  0.020
 34S  plan-1  C25  0.020
 34S  plan-1  C26  0.020
 34S  plan-1  C27  0.020
 34S  plan-1  C28  0.020
 34S  plan-1  C29  0.020
 34S  plan-1  H7   0.020
 34S  plan-1  H8   0.020
 34S  plan-1  H9   0.020
 34S  plan-1  H10  0.020
 34S  plan-1  H11  0.020
 34S  plan-2  C16  0.020
 34S  plan-2  C15  0.020
 34S  plan-2  C14  0.020
 34S  plan-2  C13  0.020
 34S  plan-2  H12  0.020
 34S  plan-2  H13  0.020
 34S  plan-3  C14  0.020
 34S  plan-3  C13  0.020
 34S  plan-3  C10  0.020
 34S  plan-3  O11  0.020
 34S  plan-3  C07  0.020
 34S  plan-3  O08  0.020
 34S  plan-3  C06  0.020
 34S  plan-3  C05  0.020
 34S  plan-3  C04  0.020
 34S  plan-3  C31  0.020
 34S  plan-3  H20  0.020
 34S  plan-3  H28  0.020
 34S  plan-4  C19  0.020
 34S  plan-4  C22  0.020
 34S  plan-4  C40  0.020
 34S  plan-4  C38  0.020
 34S  plan-4  C37  0.020
 34S  plan-4  C23  0.020
 34S  plan-4  C21  0.020
 34S  plan-4  C20  0.020
 34S  plan-4  H2   0.020
 34S  plan-4  H3   0.020
 34S  plan-4  H4   0.020
 34S  plan-4  H5   0.020
 34S  plan-5  C04  0.020
 34S  plan-5  C03  0.020
 34S  plan-5  C32  0.020
 34S  plan-5  N33  0.020
 34S  plan-5  C34  0.020
 34S  plan-5  N35  0.020
 34S  plan-5  N36  0.020
 34S  plan-5  C02  0.020
 34S  plan-5  N01  0.020
 34S  plan-5  H23  0.020
 34S  plan-6  O30  0.020
 34S  plan-6  C16  0.020
 34S  plan-6  N17  0.020
 34S  plan-6  N18  0.020
 34S  plan-6  C20  0.020
 34S  plan-6  C15  0.020
 34S  plan-7  C34  0.020
 34S  plan-7  N35  0.020
 34S  plan-7  H24  0.020
 34S  plan-7  H25  0.020
 34S  plan-8  C02  0.020
 34S  plan-8  N01  0.020
 34S  plan-8  H26  0.020
 34S  plan-8  H27  0.020

