# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Tue Apr 14 07:35:59 2020
#   Inital geometry file: a 148 line input string
#   Ligand name: 2-{6-[4-(4-benzylphthalazin-1-yl)piperazin-1-yl]pyridin-3-yl}propan-2-ol
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CC(C)(O)c1ccc(nc1)N2CCN(CC2)c3nnc(Cc4ccccc4)c5ccccc35
#
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
 A8T  A8T  2-{6-[4-(4-benzylphthalazin-1-yl)piperazin-1-yl]pyridin-3-yl}propan-2-ol  ligand  62  33  .  2021-08-06  2021-08-06  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as GRAND
;

data_comp_A8T
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
 A8T  C12  C  CH3   0  -0.645   8.8759   0.4555  -1.1331
 A8T  C11  C  CT    0   0.162   8.3099   0.0985   0.2394
 A8T  C13  C  CH3   0  -0.680   8.7817  -1.2944   0.6602
 A8T  O1   O  OH1   0  -0.664   8.8266   1.0647   1.1382
 A8T  C2   C  CR6   0  -0.033   6.7900   0.1829   0.1882
 A8T  C3   C  CR16  0  -0.095   6.0006  -0.8453  -0.3068
 A8T  N1   N  N     0  -0.471   4.6803  -0.8053  -0.4096
 A8T  C1   C  CR16  0  -0.192   6.0956   1.3186   0.6006
 A8T  C5   C  CR16  0  -0.399   4.7198   1.3825   0.5107
 A8T  C4   C  CR6   0   0.531   4.0212   0.2863  -0.0243
 A8T  N2   N  NT    0  -0.510   2.6556   0.2816  -0.1985
 A8T  C9   C  CH2   0  -0.290   1.9628  -0.9944  -0.2401
 A8T  C8   C  CH2   0  -0.343   0.6290  -0.8584  -0.9383
 A8T  C6   C  CH2   0  -0.301   1.8543   1.3737   0.3144
 A8T  C7   C  CH2   0  -0.293   0.5103   1.4541  -0.3905
 A8T  N3   N  NT    0  -0.502  -0.1720   0.1782  -0.2920
 A8T  C10  C  CR6   0   0.408  -1.5335   0.1628  -0.5447
 A8T  N5   N  N     0  -0.323  -2.0577   1.1699  -1.1843
 A8T  N4   N  N     0  -0.279  -3.3707   1.2116  -1.4552
 A8T  C14  C  CR66  0   0.069  -2.3317  -0.9237  -0.0523
 A8T  C17  C  CR16  0  -0.301  -1.8400  -1.9407   0.7852
 A8T  C18  C  CR16  0  -0.244  -2.6757  -2.9454   1.2042
 A8T  C19  C  CR16  0  -0.234  -4.0228  -2.9617   0.8080
 A8T  C20  C  CR16  0  -0.323  -4.5299  -1.9523   0.0291
 A8T  C15  C  CR66  0   0.086  -3.6930  -0.9048  -0.3987
 A8T  C16  C  CR6   0   0.204  -4.1608   0.2310  -1.1317
 A8T  C21  C  CH2   0  -0.606  -5.6052   0.3794  -1.5174
 A8T  C22  C  CR6   0   0.127  -6.4980   0.7085  -0.3424
 A8T  C23  C  CR16  0  -0.286  -6.1949   1.7751   0.5017
 A8T  C24  C  CR16  0  -0.239  -7.0225   2.0890   1.5704
 A8T  C25  C  CR16  0  -0.271  -8.1684   1.3409   1.8121
 A8T  C26  C  CR16  0  -0.241  -8.4805   0.2792   0.9748
 A8T  C27  C  CR16  0  -0.323  -7.6492  -0.0328  -0.0939
 A8T  H1   H  HCH3  0   0.229   8.5055  -0.2370  -1.8891
 A8T  H2   H  HCH3  0   0.235   8.5797   1.4632  -1.4295
 A8T  H3   H  HCH3  0   0.232   9.9665   0.4029  -1.1332
 A8T  H4   H  HCH3  0   0.236   8.3637  -1.5771   1.6285
 A8T  H5   H  HCH3  0   0.231   8.4973  -2.0612  -0.0598
 A8T  H6   H  HCH3  0   0.241   9.8697  -1.3101   0.7378
 A8T  H7   H  HOH1  0   0.446   8.5638   0.8207   2.0328
 A8T  H8   H  HCR6  0   0.245   6.4547  -1.7694  -0.6501
 A8T  H9   H  HCR6  0   0.258   6.6264   2.1675   1.0112
 A8T  H10  H  HCR6  0   0.267   4.2136   2.2661   0.8688
 A8T  H11  H  HCH2  0   0.267   2.5710  -1.7161  -0.7773
 A8T  H12  H  HCH2  0   0.223   1.8053  -1.3833   0.7763
 A8T  H13  H  HCH2  0   0.244   0.7893  -0.6034  -1.9956
 A8T  H14  H  HCH2  0   0.271   0.1161  -1.8182  -0.9158
 A8T  H15  H  HCH2  0   0.226   1.6970   1.2795   1.3978
 A8T  H16  H  HCH2  0   0.258   2.3599   2.3215   0.1365
 A8T  H17  H  HCH2  0   0.260  -0.0851   2.2296   0.0892
 A8T  H18  H  HCH2  0   0.223   0.6621   1.7522  -1.4362
 A8T  H19  H  HCR6  0   0.274  -0.8120  -1.9201   1.1199
 A8T  H20  H  HCR6  0   0.273  -2.2979  -3.7264   1.8504
 A8T  H21  H  HCR6  0   0.273  -4.6683  -3.7645   1.1382
 A8T  H22  H  HCR6  0   0.263  -5.5757  -1.9612  -0.2444
 A8T  H23  H  HCH2  0   0.285  -5.6685   1.1793  -2.2577
 A8T  H24  H  HCH2  0   0.272  -5.9620  -0.5298  -2.0071
 A8T  H25  H  HCR6  0   0.251  -5.3074   2.3713   0.3242
 A8T  H26  H  HCR6  0   0.256  -6.7722   2.9214   2.2157
 A8T  H27  H  HCR6  0   0.255  -8.8137   1.5857   2.6459
 A8T  H28  H  HCR6  0   0.255  -9.3713  -0.3098   1.1519
 A8T  H29  H  HCR6  0   0.254  -7.9007  -0.8644  -0.7426

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
 A8T  C26  C25  aromatic  1.388  0.020  1.388
 A8T  C26  C27  aromatic  1.389  0.020  1.389
 A8T  C25  C24  aromatic  1.390  0.020  1.390
 A8T  C27  C22  aromatic  1.392  0.020  1.392
 A8T  C24  C23  aromatic  1.388  0.020  1.388
 A8T  C22  C23  aromatic  1.394  0.020  1.394
 A8T  C22  C21  single    1.512  0.020  1.512
 A8T  C21  C16  single    1.502  0.020  1.502
 A8T  C20  C19  aromatic  1.372  0.020  1.372
 A8T  C20  C15  aromatic  1.407  0.020  1.407
 A8T  C16  C15  aromatic  1.431  0.020  1.431
 A8T  C16  N4   aromatic  1.300  0.020  1.300
 A8T  C19  C18  aromatic  1.404  0.020  1.404
 A8T  C15  C14  aromatic  1.405  0.020  1.405
 A8T  N4   N5   aromatic  1.341  0.020  1.341
 A8T  C18  C17  aromatic  1.372  0.020  1.372
 A8T  N5   C10  aromatic  1.303  0.020  1.303
 A8T  C14  C17  aromatic  1.406  0.020  1.406
 A8T  C14  C10  aromatic  1.435  0.020  1.435
 A8T  C10  N3   single    1.385  0.020  1.385
 A8T  N3   C8   single    1.461  0.020  1.461
 A8T  N3   C7   single    1.450  0.020  1.450
 A8T  C8   C9   single    1.512  0.020  1.512
 A8T  C7   C6   single    1.520  0.020  1.520
 A8T  C9   N2   single    1.453  0.020  1.453
 A8T  C6   N2   single    1.448  0.020  1.448
 A8T  N2   C4   single    1.377  0.020  1.377
 A8T  C4   C5   aromatic  1.406  0.020  1.406
 A8T  C4   N1   aromatic  1.332  0.020  1.332
 A8T  C5   C1   aromatic  1.380  0.020  1.380
 A8T  N1   C3   aromatic  1.325  0.020  1.325
 A8T  C1   C2   aromatic  1.394  0.020  1.394
 A8T  C3   C2   aromatic  1.388  0.020  1.388
 A8T  C2   C11  single    1.523  0.020  1.523
 A8T  C11  C13  single    1.530  0.020  1.530
 A8T  C11  O1   single    1.417  0.020  1.417
 A8T  C11  C12  single    1.527  0.020  1.527
 A8T  C12  H1   single    0.970  0.020  1.090
 A8T  C12  H2   single    0.970  0.020  1.090
 A8T  C12  H3   single    0.970  0.020  1.090
 A8T  C13  H4   single    0.970  0.020  1.090
 A8T  C13  H5   single    0.970  0.020  1.090
 A8T  C13  H6   single    0.970  0.020  1.090
 A8T  O1   H7   single    0.850  0.020  0.980
 A8T  C3   H8   single    0.930  0.020  1.080
 A8T  C1   H9   single    0.930  0.020  1.080
 A8T  C5   H10  single    0.930  0.020  1.080
 A8T  C9   H11  single    0.970  0.020  1.090
 A8T  C9   H12  single    0.970  0.020  1.090
 A8T  C8   H13  single    0.970  0.020  1.090
 A8T  C8   H14  single    0.970  0.020  1.090
 A8T  C6   H15  single    0.970  0.020  1.090
 A8T  C6   H16  single    0.970  0.020  1.090
 A8T  C7   H17  single    0.970  0.020  1.090
 A8T  C7   H18  single    0.970  0.020  1.090
 A8T  C17  H19  single    0.930  0.020  1.080
 A8T  C18  H20  single    0.930  0.020  1.080
 A8T  C19  H21  single    0.930  0.020  1.080
 A8T  C20  H22  single    0.930  0.020  1.080
 A8T  C21  H23  single    0.970  0.020  1.090
 A8T  C21  H24  single    0.970  0.020  1.090
 A8T  C23  H25  single    0.930  0.020  1.080
 A8T  C24  H26  single    0.930  0.020  1.080
 A8T  C25  H27  single    0.930  0.020  1.080
 A8T  C26  H28  single    0.930  0.020  1.080
 A8T  C27  H29  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
 A8T  H3   C12  H2   108.40  3.000
 A8T  H3   C12  H1   107.98  3.000
 A8T  H2   C12  H1   107.82  3.000
 A8T  H3   C12  C11  111.04  3.000
 A8T  H2   C12  C11  111.06  3.000
 A8T  H1   C12  C11  110.41  3.000
 A8T  C2   C11  O1   110.32  3.000
 A8T  O1   C11  C13  109.51  3.000
 A8T  C2   C11  C13  111.56  3.000
 A8T  O1   C11  C12  105.99  3.000
 A8T  C13  C11  C12  110.24  3.000
 A8T  C2   C11  C12  109.07  3.000
 A8T  H6   C13  H5   107.29  3.000
 A8T  H6   C13  H4   108.36  3.000
 A8T  H5   C13  H4   107.69  3.000
 A8T  H6   C13  C11  109.89  3.000
 A8T  H5   C13  C11  112.24  3.000
 A8T  H4   C13  C11  111.20  3.000
 A8T  H7   O1   C11  108.46  3.000
 A8T  C1   C2   C3   115.21  3.000
 A8T  C3   C2   C11  122.59  3.000
 A8T  C1   C2   C11  122.17  3.000
 A8T  H8   C3   N1   114.72  3.000
 A8T  H8   C3   C2   120.38  3.000
 A8T  N1   C3   C2   124.91  3.000
 A8T  C4   N1   C3   119.70  3.000
 A8T  H9   C1   C5   118.52  3.000
 A8T  H9   C1   C2   120.47  3.000
 A8T  C5   C1   C2   121.01  3.000
 A8T  H10  C5   C4   122.11  3.000
 A8T  H10  C5   C1   118.93  3.000
 A8T  C4   C5   C1   118.95  3.000
 A8T  N2   C4   C5   122.94  3.000
 A8T  C5   C4   N1   120.21  3.000
 A8T  N2   C4   N1   116.83  3.000
 A8T  C6   N2   C9   114.12  3.000
 A8T  C6   N2   C4   120.09  3.000
 A8T  C9   N2   C4   118.67  3.000
 A8T  H12  C9   H11  107.60  3.000
 A8T  H12  C9   C8   109.41  3.000
 A8T  H11  C9   C8   109.00  3.000
 A8T  H12  C9   N2   110.64  3.000
 A8T  H11  C9   N2   109.32  3.000
 A8T  C8   C9   N2   110.80  3.000
 A8T  H14  C8   H13  107.04  3.000
 A8T  H14  C8   N3   110.99  3.000
 A8T  H13  C8   N3   109.93  3.000
 A8T  H14  C8   C9   109.08  3.000
 A8T  H13  C8   C9   109.66  3.000
 A8T  N3   C8   C9   110.08  3.000
 A8T  H16  C6   H15  107.58  3.000
 A8T  H16  C6   C7   106.79  3.000
 A8T  H15  C6   C7   109.59  3.000
 A8T  H16  C6   N2   109.98  3.000
 A8T  H15  C6   N2   111.33  3.000
 A8T  C7   C6   N2   111.40  3.000
 A8T  H18  C7   H17  107.56  3.000
 A8T  H18  C7   N3   111.63  3.000
 A8T  H17  C7   N3   109.84  3.000
 A8T  H18  C7   C6   109.50  3.000
 A8T  H17  C7   C6   108.47  3.000
 A8T  N3   C7   C6   109.76  3.000
 A8T  C10  N3   C7   117.39  3.000
 A8T  C7   N3   C8   109.65  3.000
 A8T  C10  N3   C8   116.77  3.000
 A8T  C14  C10  N5   121.98  3.000
 A8T  C14  C10  N3   119.51  3.000
 A8T  N5   C10  N3   118.45  3.000
 A8T  N4   N5   C10  121.13  3.000
 A8T  C16  N4   N5   121.41  3.000
 A8T  C15  C14  C17  119.70  3.000
 A8T  C17  C14  C10  123.87  3.000
 A8T  C15  C14  C10  116.37  3.000
 A8T  H19  C17  C18  119.90  3.000
 A8T  H19  C17  C14  120.19  3.000
 A8T  C18  C17  C14  119.89  3.000
 A8T  H20  C18  C19  119.68  3.000
 A8T  H20  C18  C17  119.89  3.000
 A8T  C19  C18  C17  120.44  3.000
 A8T  H21  C19  C20  119.91  3.000
 A8T  H21  C19  C18  119.67  3.000
 A8T  C20  C19  C18  120.40  3.000
 A8T  H22  C20  C15  120.30  3.000
 A8T  H22  C20  C19  119.67  3.000
 A8T  C15  C20  C19  120.02  3.000
 A8T  C16  C15  C20  123.52  3.000
 A8T  C16  C15  C14  117.00  3.000
 A8T  C20  C15  C14  119.42  3.000
 A8T  C21  C16  C15  121.63  3.000
 A8T  C15  C16  N4   121.84  3.000
 A8T  C21  C16  N4   116.48  3.000
 A8T  H24  C21  H23  106.66  3.000
 A8T  H24  C21  C22  109.67  3.000
 A8T  H23  C21  C22  109.47  3.000
 A8T  H24  C21  C16  110.29  3.000
 A8T  H23  C21  C16  107.59  3.000
 A8T  C22  C21  C16  112.94  3.000
 A8T  C27  C22  C23  118.65  3.000
 A8T  C23  C22  C21  120.59  3.000
 A8T  C27  C22  C21  120.75  3.000
 A8T  H25  C23  C24  119.34  3.000
 A8T  H25  C23  C22  120.00  3.000
 A8T  C24  C23  C22  120.66  3.000
 A8T  H26  C24  C25  120.06  3.000
 A8T  H26  C24  C23  119.68  3.000
 A8T  C25  C24  C23  120.26  3.000
 A8T  H27  C25  C26  120.25  3.000
 A8T  H27  C25  C24  120.25  3.000
 A8T  C26  C25  C24  119.50  3.000
 A8T  H28  C26  C27  119.74  3.000
 A8T  H28  C26  C25  120.18  3.000
 A8T  C27  C26  C25  120.09  3.000
 A8T  H29  C27  C26  119.58  3.000
 A8T  H29  C27  C22  119.58  3.000
 A8T  C26  C27  C22  120.85  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
 A8T  CONST_01  C4   C5   C1   C2      0.00   0.0  0
 A8T  CONST_02  C4   N1   C3   C2      0.00   0.0  0
 A8T  CONST_03  C5   C4   N1   C3      0.00   0.0  0
 A8T  CONST_04  C5   C1   C2   C3      0.00   0.0  0
 A8T  CONST_05  C1   C5   C4   N1      0.00   0.0  0
 A8T  CONST_06  C1   C2   C3   N1      0.00   0.0  0
 A8T  CONST_07  C16  N4   N5   C10     0.00   0.0  0
 A8T  CONST_08  C20  C15  C14  C10   180.00   0.0  0
 A8T  CONST_09  C16  C15  C14  C10     0.00   0.0  0
 A8T  CONST_10  C18  C17  C14  C10   180.00   0.0  0
 A8T  CONST_11  C15  C16  N4   N5      0.00   0.0  0
 A8T  CONST_12  C15  C14  C10  N5      0.00   0.0  0
 A8T  CONST_13  C17  C14  C10  N5    180.00   0.0  0
 A8T  CONST_14  C20  C15  C16  N4    180.00   0.0  0
 A8T  CONST_15  C14  C15  C16  N4      0.00   0.0  0
 A8T  CONST_16  C14  C10  N5   N4      0.00   0.0  0
 A8T  CONST_17  C19  C20  C15  C14     0.00   0.0  0
 A8T  CONST_18  C19  C18  C17  C14     0.00   0.0  0
 A8T  CONST_19  C20  C19  C18  C17     0.00   0.0  0
 A8T  CONST_20  C20  C15  C14  C17     0.00   0.0  0
 A8T  CONST_21  C16  C15  C14  C17   180.00   0.0  0
 A8T  CONST_22  C15  C20  C19  C18     0.00   0.0  0
 A8T  CONST_23  C15  C14  C17  C18     0.00   0.0  0
 A8T  CONST_24  C16  C15  C20  C19   180.00   0.0  0
 A8T  CONST_25  C25  C26  C27  C22     0.00   0.0  0
 A8T  CONST_26  C25  C24  C23  C22     0.00   0.0  0
 A8T  CONST_27  C26  C25  C24  C23     0.00   0.0  0
 A8T  CONST_28  C26  C27  C22  C23     0.00   0.0  0
 A8T  CONST_29  C27  C26  C25  C24     0.00   0.0  0
 A8T  CONST_30  C27  C22  C23  C24     0.00   0.0  0
 A8T  CONST_31  N2   C4   N1   C3    180.00   0.0  0
 A8T  CONST_32  N2   C4   C5   C1    180.00   0.0  0
 A8T  CONST_33  N4   N5   C10  N3    180.00   0.0  0
 A8T  CONST_34  C15  C14  C10  N3    180.00   0.0  0
 A8T  CONST_35  C17  C14  C10  N3      0.00   0.0  0
 A8T  CONST_36  C5   C1   C2   C11   180.00   0.0  0
 A8T  CONST_37  N1   C3   C2   C11   180.00   0.0  0
 A8T  CONST_38  C21  C16  N4   N5    180.00   0.0  0
 A8T  CONST_39  C21  C16  C15  C14   180.00   0.0  0
 A8T  CONST_40  C21  C16  C15  C20     0.00   0.0  0
 A8T  CONST_41  C26  C27  C22  C21   180.00   0.0  0
 A8T  CONST_42  C24  C23  C22  C21   180.00   0.0  0
 A8T  CONST_43  H10  C5   C1   C2    180.00   0.0  0
 A8T  CONST_44  H9   C1   C2   C3    180.00   0.0  0
 A8T  CONST_45  H8   C3   C2   C1    180.00   0.0  0
 A8T  CONST_46  H19  C17  C14  C10     0.00   0.0  0
 A8T  CONST_47  H22  C20  C15  C14   180.00   0.0  0
 A8T  CONST_48  H20  C18  C17  C14   180.00   0.0  0
 A8T  CONST_49  H21  C19  C18  C17   180.00   0.0  0
 A8T  CONST_50  H28  C26  C27  C22   180.00   0.0  0
 A8T  CONST_51  H26  C24  C23  C22   180.00   0.0  0
 A8T  CONST_52  H27  C25  C24  C23   180.00   0.0  0
 A8T  CONST_53  H29  C27  C22  C23   180.00   0.0  0
 A8T  CONST_54  H25  C23  C24  C25   180.00   0.0  0
 A8T  Var_01    C9   N2   C4   N1     25.15  30.0  3
 A8T  Var_02    C8   C9   N2   C4   -158.48  30.0  1
 A8T  Var_03    C7   C6   N2   C4    159.15  30.0  1
 A8T  Var_04    N3   C8   C9   N2    -55.57  30.0  1
 A8T  Var_05    N3   C7   C6   N2     55.02  30.0  1
 A8T  Var_06    C10  N3   C8   C9   -161.70  30.0  1
 A8T  Var_07    N5   C10  N3   C8   -115.45  30.0  2
 A8T  Var_08    C6   C7   N3   C8    -60.91  30.0  1
 A8T  Var_09    C22  C21  C16  N4   -105.07  30.0  2
 A8T  Var_10    C27  C22  C21  C16  -128.96  30.0  2
 A8T  Var_11    C1   C2   C11  C12   -96.18  30.0  3
 A8T  Var_12    H4   C13  C11  C2    -57.12  30.0  3
 A8T  Var_13    H1   C12  C11  C2    -60.13  30.0  3

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
 A8T  plan-1  C11  0.020
 A8T  plan-1  C2   0.020
 A8T  plan-1  C3   0.020
 A8T  plan-1  N1   0.020
 A8T  plan-1  C1   0.020
 A8T  plan-1  C5   0.020
 A8T  plan-1  C4   0.020
 A8T  plan-1  N2   0.020
 A8T  plan-1  H8   0.020
 A8T  plan-1  H9   0.020
 A8T  plan-1  H10  0.020
 A8T  plan-2  C21  0.020
 A8T  plan-2  C22  0.020
 A8T  plan-2  C23  0.020
 A8T  plan-2  C24  0.020
 A8T  plan-2  C25  0.020
 A8T  plan-2  C26  0.020
 A8T  plan-2  C27  0.020
 A8T  plan-2  H25  0.020
 A8T  plan-2  H26  0.020
 A8T  plan-2  H27  0.020
 A8T  plan-2  H28  0.020
 A8T  plan-2  H29  0.020
 A8T  plan-3  N3   0.020
 A8T  plan-3  C10  0.020
 A8T  plan-3  N5   0.020
 A8T  plan-3  N4   0.020
 A8T  plan-3  C14  0.020
 A8T  plan-3  C17  0.020
 A8T  plan-3  C18  0.020
 A8T  plan-3  C19  0.020
 A8T  plan-3  C20  0.020
 A8T  plan-3  C15  0.020
 A8T  plan-3  C16  0.020
 A8T  plan-3  C21  0.020
 A8T  plan-3  H19  0.020
 A8T  plan-3  H20  0.020
 A8T  plan-3  H21  0.020
 A8T  plan-3  H22  0.020

