# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Tue May  5 01:33:20 2020
#   Inital geometry file: a 150 line input string
#   Ligand name: 6-{4-[2-(dimethylamino)ethoxy]phenyl}-N-(1,3-dithiolan-2-ylmethyl)-5-phenyl-7H-pyrrolo[2,3-d]pyrimidin-4-amine
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CN(C)CCOc1ccc(cc1)c2[nH]c3ncnc(NCC4SCCS4)c3c2c5ccccc5
#
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
 T77  T77  6-{4-[2-(dimethylamino)ethoxy]phenyl}-N-(1,3-dithiolan-2-ylmethyl)-5-phenyl-7H-pyrrolo[2,3-d]pyrimidin-4-amine  ligand  63  34  .  2021-08-23  2021-08-23  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as OK
;

data_comp_T77
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
 T77  C34  C  CH3   0  -0.527   -8.8462   0.3003   1.1831
 T77  N32  N  NT    0  -0.399   -8.5053  -0.9339   0.5105
 T77  C33  C  CH3   0  -0.519   -9.5845  -1.8920   0.6114
 T77  C31  C  CH2   0  -0.291   -8.1252  -0.7336  -0.8721
 T77  C30  C  CH2   0  -0.219   -6.8544   0.0663  -1.0571
 T77  O27  O  O2    0  -0.462   -5.8030  -0.5948  -0.3747
 T77  C24  C  CR6   0   0.383   -4.5794  -0.0428  -0.3726
 T77  C21  C  CR16  0  -0.374   -4.2326   1.1160  -1.0631
 T77  C15  C  CR16  0  -0.294   -2.9333   1.6005  -0.9913
 T77  C20  C  CR16  0  -0.335   -3.6051  -0.6973   0.3872
 T77  C14  C  CR16  0  -0.281   -2.3200  -0.2020   0.4544
 T77  C7   C  CR6   0   0.013   -1.9538   0.9571  -0.2384
 T77  C3   C  CR5   0   0.366   -0.5954   1.4879  -0.1603
 T77  N8   N  NR15  0  -0.726   -0.3768   2.8468  -0.1399
 T77  C5   C  CR56  0   0.456    0.9468   3.0996  -0.0333
 T77  N11  N  N     0  -0.456    1.5115   4.3080   0.0342
 T77  C18  C  CR16  0   0.036    2.8234   4.2481   0.1266
 T77  N13  N  N     0  -0.491    3.5969   3.1643   0.1319
 T77  C2   C  CR56  0  -0.063    1.6134   1.8708  -0.0014
 T77  C1   C  CR5   0  -0.044    0.6194   0.8425  -0.0824
 T77  C4   C  CR6   0  -0.055    0.8386  -0.6109  -0.0973
 T77  C9   C  CR16  0  -0.289    0.3624  -1.3961  -1.1487
 T77  C16  C  CR16  0  -0.238    0.5533  -2.7692  -1.1495
 T77  C22  C  CR16  0  -0.268    1.2323  -3.3819  -0.1029
 T77  C17  C  CR16  0  -0.235    1.7201  -2.6098   0.9420
 T77  C10  C  CR16  0  -0.321    1.5231  -1.2358   0.9465
 T77  C6   C  CR6   0   0.450    3.0237   1.9609   0.0530
 T77  N12  N  NH1   0  -0.654    3.8222   0.8843   0.0316
 T77  C19  C  CH2   0  -0.254    5.2587   0.9744   0.0426
 T77  C23  C  CH1   0  -0.514    5.8989  -0.3993   0.1447
 T77  S25  S  S2    0   0.002    5.4837  -1.4468  -1.3068
 T77  C28  C  CH2   0  -0.539    5.1523  -3.0015  -0.4160
 T77  C29  C  CH2   0  -0.558    5.7656  -2.9093   0.9695
 T77  S26  S  S2    0   0.037    5.3691  -1.2781   1.6402
 T77  H1   H  HCH3  0   0.236   -9.1242   0.0905   2.2166
 T77  H2   H  HCH3  0   0.236   -7.9959   0.9810   1.2128
 T77  H3   H  HCH3  0   0.192   -9.6878   0.8334   0.7119
 T77  H5   H  HCH3  0   0.191  -10.5143  -1.5579   0.1240
 T77  H6   H  HCH3  0   0.233   -9.2910  -2.8379   0.1540
 T77  H7   H  HCH3  0   0.233   -9.8134  -2.0871   1.6600
 T77  H8   H  HCH2  0   0.242   -7.9909  -1.7144  -1.3368
 T77  H9   H  HCH2  0   0.203   -8.9123  -0.2212  -1.4531
 T77  H10  H  HCH2  0   0.242   -6.6413   0.1333  -2.1299
 T77  H11  H  HCH2  0   0.230   -6.9660   1.0908  -0.6856
 T77  H12  H  HCR6  0   0.282   -4.9508   1.6503  -1.6695
 T77  H13  H  HCR6  0   0.259   -2.6904   2.4933  -1.5549
 T77  H14  H  HCR6  0   0.264   -3.8708  -1.5928   0.9349
 T77  H15  H  HCR6  0   0.258   -1.5945  -0.7170   1.0699
 T77  H16  H  HNR5  0   0.414   -1.0979   3.5503  -0.1112
 T77  H17  H  HCR6  0   0.245    3.3460   5.1967   0.1989
 T77  H18  H  HCR6  0   0.248   -0.1589  -0.9232  -1.9713
 T77  H19  H  HCR6  0   0.256    0.1750  -3.3621  -1.9724
 T77  H20  H  HCR6  0   0.258    1.3848  -4.4535  -0.1050
 T77  H21  H  HCR6  0   0.256    2.2535  -3.0757   1.7605
 T77  H22  H  HCR6  0   0.257    1.8972  -0.6460   1.7746
 T77  H23  H  HNH1  0   0.406    3.4159  -0.0196  -0.1563
 T77  H24  H  HCH2  0   0.262    5.6384   1.4676  -0.8581
 T77  H25  H  HCH2  0   0.269    5.5945   1.5787   0.8882
 T77  H26  H  HCH1  0   0.329    6.9799  -0.2597   0.1659
 T77  H27  H  HCH2  0   0.287    4.0775  -3.1593  -0.3574
 T77  H28  H  HCH2  0   0.290    5.5979  -3.8207  -0.9805
 T77  H29  H  HCH2  0   0.300    5.3432  -3.6621   1.6358
 T77  H30  H  HCH2  0   0.285    6.8464  -3.0471   0.9330

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
 T77  C31  C30  single    1.513  0.020  1.513
 T77  C31  N32  single    1.448  0.020  1.448
 T77  C30  O27  single    1.417  0.020  1.417
 T77  N32  C33  single    1.447  0.020  1.447
 T77  N32  C34  single    1.446  0.020  1.446
 T77  O27  C24  single    1.342  0.020  1.342
 T77  C21  C24  aromatic  1.393  0.020  1.393
 T77  C21  C15  aromatic  1.389  0.020  1.389
 T77  C24  C20  aromatic  1.398  0.020  1.398
 T77  C15  C7   aromatic  1.393  0.020  1.393
 T77  C20  C14  aromatic  1.379  0.020  1.379
 T77  C7   C14  aromatic  1.399  0.020  1.399
 T77  C7   C3   single    1.461  0.020  1.461
 T77  N8   C3   aromatic  1.376  0.020  1.376
 T77  N8   C5   aromatic  1.352  0.020  1.352
 T77  C3   C1   aromatic  1.378  0.020  1.378
 T77  N11  C5   aromatic  1.336  0.020  1.336
 T77  N11  C18  aromatic  1.317  0.020  1.317
 T77  C5   C2   aromatic  1.398  0.020  1.398
 T77  C1   C2   aromatic  1.433  0.020  1.433
 T77  C1   C4   single    1.470  0.020  1.470
 T77  C18  N13  aromatic  1.332  0.020  1.332
 T77  C2   C6   aromatic  1.414  0.020  1.414
 T77  C4   C9   aromatic  1.396  0.020  1.396
 T77  C4   C10  aromatic  1.396  0.020  1.396
 T77  N13  C6   aromatic  1.335  0.020  1.335
 T77  C9   C16  aromatic  1.386  0.020  1.386
 T77  C6   N12  single    1.341  0.020  1.341
 T77  C10  C17  aromatic  1.388  0.020  1.388
 T77  C16  C22  aromatic  1.390  0.020  1.390
 T77  C17  C22  aromatic  1.388  0.020  1.388
 T77  N12  C19  single    1.439  0.020  1.439
 T77  C19  C23  single    1.519  0.020  1.519
 T77  C23  S25  single    1.837  0.020  1.837
 T77  C23  S26  single    1.814  0.020  1.814
 T77  S25  C28  single    1.822  0.020  1.822
 T77  C28  C29  single    1.518  0.020  1.518
 T77  S26  C29  single    1.808  0.020  1.808
 T77  C34  H1   single    0.970  0.020  1.090
 T77  C34  H2   single    0.970  0.020  1.090
 T77  C34  H3   single    0.970  0.020  1.090
 T77  C33  H5   single    0.970  0.020  1.090
 T77  C33  H6   single    0.970  0.020  1.090
 T77  C33  H7   single    0.970  0.020  1.090
 T77  C31  H8   single    0.970  0.020  1.090
 T77  C31  H9   single    0.970  0.020  1.090
 T77  C30  H10  single    0.970  0.020  1.090
 T77  C30  H11  single    0.970  0.020  1.090
 T77  C21  H12  single    0.930  0.020  1.080
 T77  C15  H13  single    0.930  0.020  1.080
 T77  C20  H14  single    0.930  0.020  1.080
 T77  C14  H15  single    0.930  0.020  1.080
 T77  N8   H16  single    0.860  0.020  1.020
 T77  C18  H17  single    0.930  0.020  1.080
 T77  C9   H18  single    0.930  0.020  1.080
 T77  C16  H19  single    0.930  0.020  1.080
 T77  C22  H20  single    0.930  0.020  1.080
 T77  C17  H21  single    0.930  0.020  1.080
 T77  C10  H22  single    0.930  0.020  1.080
 T77  N12  H23  single    0.860  0.020  1.020
 T77  C19  H24  single    0.970  0.020  1.090
 T77  C19  H25  single    0.970  0.020  1.090
 T77  C23  H26  single    0.970  0.020  1.090
 T77  C28  H27  single    0.970  0.020  1.090
 T77  C28  H28  single    0.970  0.020  1.090
 T77  C29  H29  single    0.970  0.020  1.090
 T77  C29  H30  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
 T77  H3   C34  H2   107.78  3.000
 T77  H3   C34  H1   107.68  3.000
 T77  H2   C34  H1   107.05  3.000
 T77  H3   C34  N32  113.20  3.000
 T77  H2   C34  N32  111.21  3.000
 T77  H1   C34  N32  109.68  3.000
 T77  C31  N32  C33  110.74  3.000
 T77  C33  N32  C34  110.91  3.000
 T77  C31  N32  C34  112.83  3.000
 T77  H7   C33  H6   107.73  3.000
 T77  H7   C33  H5   107.60  3.000
 T77  H6   C33  H5   107.73  3.000
 T77  H7   C33  N32  110.00  3.000
 T77  H6   C33  N32  110.14  3.000
 T77  H5   C33  N32  113.44  3.000
 T77  H9   C31  H8   106.27  3.000
 T77  H9   C31  C30  106.80  3.000
 T77  H8   C31  C30  108.60  3.000
 T77  H9   C31  N32  112.30  3.000
 T77  H8   C31  N32  108.30  3.000
 T77  C30  C31  N32  114.23  3.000
 T77  H11  C30  H10  107.13  3.000
 T77  H11  C30  O27  110.40  3.000
 T77  H10  C30  O27  110.84  3.000
 T77  H11  C30  C31  111.56  3.000
 T77  H10  C30  C31  108.38  3.000
 T77  O27  C30  C31  108.52  3.000
 T77  C24  O27  C30  119.03  3.000
 T77  C20  C24  C21  119.03  3.000
 T77  C20  C24  O27  116.33  3.000
 T77  C21  C24  O27  124.63  3.000
 T77  H12  C21  C15  118.56  3.000
 T77  H12  C21  C24  121.59  3.000
 T77  C15  C21  C24  119.85  3.000
 T77  H13  C15  C7   120.28  3.000
 T77  H13  C15  C21  118.06  3.000
 T77  C7   C15  C21  121.65  3.000
 T77  H14  C20  C14  120.07  3.000
 T77  H14  C20  C24  119.40  3.000
 T77  C14  C20  C24  120.52  3.000
 T77  H15  C14  C7   120.04  3.000
 T77  H15  C14  C20  118.81  3.000
 T77  C7   C14  C20  121.15  3.000
 T77  C3   C7   C14  121.20  3.000
 T77  C3   C7   C15  121.00  3.000
 T77  C14  C7   C15  117.80  3.000
 T77  C1   C3   N8   108.76  3.000
 T77  C1   C3   C7   130.75  3.000
 T77  N8   C3   C7   120.48  3.000
 T77  H16  N8   C5   124.59  3.000
 T77  H16  N8   C3   125.16  3.000
 T77  C5   N8   C3   109.96  3.000
 T77  C2   C5   N11  126.33  3.000
 T77  C2   C5   N8   107.71  3.000
 T77  N11  C5   N8   125.96  3.000
 T77  C18  N11  C5   112.56  3.000
 T77  H17  C18  N13  115.56  3.000
 T77  H17  C18  N11  116.40  3.000
 T77  N13  C18  N11  128.04  3.000
 T77  C6   N13  C18  118.94  3.000
 T77  C6   C2   C1   137.72  3.000
 T77  C6   C2   C5   114.86  3.000
 T77  C1   C2   C5   107.38  3.000
 T77  C4   C1   C2   127.36  3.000
 T77  C4   C1   C3   126.45  3.000
 T77  C2   C1   C3   106.19  3.000
 T77  C10  C4   C9   118.60  3.000
 T77  C10  C4   C1   120.55  3.000
 T77  C9   C4   C1   120.85  3.000
 T77  H18  C9   C16  119.90  3.000
 T77  H18  C9   C4   119.39  3.000
 T77  C16  C9   C4   120.70  3.000
 T77  H19  C16  C22  120.11  3.000
 T77  H19  C16  C9   119.66  3.000
 T77  C22  C16  C9   120.23  3.000
 T77  H20  C22  C17  120.18  3.000
 T77  H20  C22  C16  120.25  3.000
 T77  C17  C22  C16  119.57  3.000
 T77  H21  C17  C10  119.58  3.000
 T77  H21  C17  C22  120.20  3.000
 T77  C10  C17  C22  120.21  3.000
 T77  H22  C10  C17  119.49  3.000
 T77  H22  C10  C4   119.82  3.000
 T77  C17  C10  C4   120.69  3.000
 T77  N12  C6   C2   122.84  3.000
 T77  N12  C6   N13  117.97  3.000
 T77  C2   C6   N13  119.20  3.000
 T77  H23  N12  C19  117.36  3.000
 T77  H23  N12  C6   118.86  3.000
 T77  C19  N12  C6   122.96  3.000
 T77  H25  C19  H24  106.32  3.000
 T77  H25  C19  C23  108.59  3.000
 T77  H24  C19  C23  108.46  3.000
 T77  H25  C19  N12  110.32  3.000
 T77  H24  C19  N12  111.59  3.000
 T77  C23  C19  N12  111.38  3.000
 T77  H26  C23  S26  109.61  3.000
 T77  H26  C23  S25  108.20  3.000
 T77  S26  C23  S25  108.01  3.000
 T77  H26  C23  C19  107.66  3.000
 T77  S26  C23  C19  111.75  3.000
 T77  S25  C23  C19  111.55  3.000
 T77  C28  S25  C23   98.13  3.000
 T77  H28  C28  H27  108.83  3.000
 T77  H28  C28  C29  110.68  3.000
 T77  H27  C28  C29  111.03  3.000
 T77  H28  C28  S25  108.28  3.000
 T77  H27  C28  S25  109.25  3.000
 T77  C29  C28  S25  108.71  3.000
 T77  H30  C29  H29  108.50  3.000
 T77  H30  C29  S26  110.12  3.000
 T77  H29  C29  S26  108.14  3.000
 T77  H30  C29  C28  111.24  3.000
 T77  H29  C29  C28  111.05  3.000
 T77  S26  C29  C28  107.75  3.000
 T77  C29  S26  C23   93.86  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
 T77  CONST_01  C7   C15  C21  C24    0.00   0.0  0
 T77  CONST_02  C7   C14  C20  C24    0.00   0.0  0
 T77  CONST_03  C14  C20  C24  C21    0.00   0.0  0
 T77  CONST_04  C14  C7   C15  C21    0.00   0.0  0
 T77  CONST_05  C3   C7   C15  C21  180.00   0.0  0
 T77  CONST_06  C20  C24  C21  C15    0.00   0.0  0
 T77  CONST_07  C20  C14  C7   C15    0.00   0.0  0
 T77  CONST_10  C3   C7   C14  C20  180.00   0.0  0
 T77  CONST_13  C5   N8   C3   C7   180.00   0.0  0
 T77  CONST_14  C2   C1   C3   C7   180.00   0.0  0
 T77  CONST_15  C4   C1   C3   C7     0.00   0.0  0
 T77  CONST_16  N11  C5   N8   C3   180.00   0.0  0
 T77  CONST_17  C2   C5   N8   C3     0.00   0.0  0
 T77  CONST_18  C5   C2   C1   C3     0.00   0.0  0
 T77  CONST_19  C6   C2   C1   C3   180.00   0.0  0
 T77  CONST_22  C2   C1   C3   N8     0.00   0.0  0
 T77  CONST_23  C4   C1   C3   N8   180.00   0.0  0
 T77  CONST_24  C18  N11  C5   N8   180.00   0.0  0
 T77  CONST_25  C1   C2   C5   N8     0.00   0.0  0
 T77  CONST_26  C6   C2   C5   N8   180.00   0.0  0
 T77  CONST_27  C1   C3   N8   C5     0.00   0.0  0
 T77  CONST_28  N13  C18  N11  C5     0.00   0.0  0
 T77  CONST_29  C4   C1   C2   C5   180.00   0.0  0
 T77  CONST_30  N13  C6   C2   C5     0.00   0.0  0
 T77  CONST_31  C1   C2   C5   N11  180.00   0.0  0
 T77  CONST_32  C6   C2   C5   N11    0.00   0.0  0
 T77  CONST_33  C6   N13  C18  N11    0.00   0.0  0
 T77  CONST_34  C2   C5   N11  C18    0.00   0.0  0
 T77  CONST_35  C2   C6   N13  C18    0.00   0.0  0
 T77  CONST_36  C1   C2   C6   N13  180.00   0.0  0
 T77  CONST_39  C16  C9   C4   C1   180.00   0.0  0
 T77  CONST_40  C17  C10  C4   C1   180.00   0.0  0
 T77  CONST_41  C6   C2   C1   C4     0.00   0.0  0
 T77  CONST_42  C22  C16  C9   C4     0.00   0.0  0
 T77  CONST_43  C22  C17  C10  C4     0.00   0.0  0
 T77  CONST_44  C17  C10  C4   C9     0.00   0.0  0
 T77  CONST_45  C17  C22  C16  C9     0.00   0.0  0
 T77  CONST_46  C10  C4   C9   C16    0.00   0.0  0
 T77  CONST_47  C10  C17  C22  C16    0.00   0.0  0
 T77  CONST_48  C15  C21  C24  O27  180.00   0.0  0
 T77  CONST_49  C14  C20  C24  O27  180.00   0.0  0
 T77  CONST_50  N12  C6   C2   C5   180.00   0.0  0
 T77  CONST_51  N12  C6   N13  C18  180.00   0.0  0
 T77  CONST_52  N12  C6   C2   C1     0.00   0.0  0
 T77  CONST_53  H13  C15  C21  C24  180.00   0.0  0
 T77  CONST_54  H15  C14  C20  C24  180.00   0.0  0
 T77  CONST_55  H14  C20  C24  C21  180.00   0.0  0
 T77  CONST_56  H12  C21  C24  C20  180.00   0.0  0
 T77  CONST_57  H16  N8   C3   C7     0.00   0.0  0
 T77  CONST_58  H17  C18  N11  C5   180.00   0.0  0
 T77  CONST_59  H18  C9   C4   C1     0.00   0.0  0
 T77  CONST_60  H22  C10  C4   C1     0.00   0.0  0
 T77  CONST_61  H19  C16  C9   C4   180.00   0.0  0
 T77  CONST_62  H21  C17  C10  C4   180.00   0.0  0
 T77  CONST_63  H20  C22  C16  C9   180.00   0.0  0
 T77  CONST_64  C19  N12  C6   N13    0.00   0.0  0
 T77  CONST_65  C19  N12  C6   C2   180.00   0.0  0
 T77  CONST_66  H23  N12  C6   N13  180.00   0.0  0
 T77  Var_01    C29  C28  S25  C23  -17.90  30.0  1
 T77  Var_02    C28  C29  S26  C23  -48.82  30.0  1
 T77  Var_03    S26  C29  C28  S25   44.22  30.0  1
 T77  Var_04    C21  C24  O27  C30   -3.78  30.0  2
 T77  Var_05    C23  C19  N12  C6   174.66  30.0  3
 T77  Var_06    H10  C30  O27  C24   62.81  30.0  1
 T77  Var_07    C30  C31  N32  C34   64.97  30.0  1
 T77  Var_08    O27  C30  C31  N32   57.86  30.0  3
 T77  Var_09    H5   C33  N32  C34   62.64  30.0  3
 T77  Var_10    H1   C34  N32  C33   55.06  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
 T77  chir_01  C23  C19  S25  S26  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
 T77  plan-1  O27  0.020
 T77  plan-1  C24  0.020
 T77  plan-1  C21  0.020
 T77  plan-1  C15  0.020
 T77  plan-1  C20  0.020
 T77  plan-1  C14  0.020
 T77  plan-1  C7   0.020
 T77  plan-1  C3   0.020
 T77  plan-1  H12  0.020
 T77  plan-1  H13  0.020
 T77  plan-1  H14  0.020
 T77  plan-1  H15  0.020
 T77  plan-2  C1   0.020
 T77  plan-2  C4   0.020
 T77  plan-2  C9   0.020
 T77  plan-2  C16  0.020
 T77  plan-2  C22  0.020
 T77  plan-2  C17  0.020
 T77  plan-2  C10  0.020
 T77  plan-2  H18  0.020
 T77  plan-2  H19  0.020
 T77  plan-2  H20  0.020
 T77  plan-2  H21  0.020
 T77  plan-2  H22  0.020
 T77  plan-3  C7   0.020
 T77  plan-3  C3   0.020
 T77  plan-3  N8   0.020
 T77  plan-3  C5   0.020
 T77  plan-3  N11  0.020
 T77  plan-3  C18  0.020
 T77  plan-3  N13  0.020
 T77  plan-3  C2   0.020
 T77  plan-3  C1   0.020
 T77  plan-3  C4   0.020
 T77  plan-3  C6   0.020
 T77  plan-3  N12  0.020
 T77  plan-3  H16  0.020
 T77  plan-3  H17  0.020
 T77  plan-4  C6   0.020
 T77  plan-4  N12  0.020
 T77  plan-4  C19  0.020
 T77  plan-4  H23  0.020

