# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Thu Apr  2 00:19:40 2020
#   Inital geometry file: a 139 line input string
#   Ligand name: 1-[5-(4-amino-2,7-dimethyl-7H-pyrrolo[2,3-d]pyrimidin-5-yl)-2,3-dihydro-1H-indol-1-yl]-2-[3-fluoro-5-(trifluoromethyl)phenyl]ethanone
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: Cn1cc(c2ccc3N(CCc3c2)C(=O)Cc4cc(F)cc(c4)C(F)(F)F)c5c(N)nc(C)nc15
#
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
 3Z6  3Z6  1-[5-(4-amino-2,7-dimethyl-7H-pyrrolo[2,3-d]pyrimidin-5-yl)-2,3-dihydro-1H-indol-1-yl]-2-[3-fluoro-5-(trifluoromethyl)phenyl]ethanone  ligand  56  35  .  2021-08-04  2021-08-04  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_3Z6
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
 3Z6  F1   F  F     0  -0.305   8.0541   1.9486  -0.1824
 3Z6  C23  C  CT    0   1.057   7.0393   1.4510   0.5317
 3Z6  F2   F  F     0  -0.313   7.5800   0.6884   1.4936
 3Z6  F3   F  F     0  -0.305   6.4464   2.4810   1.1439
 3Z6  C9   C  CR6   0  -0.163   6.0818   0.6658  -0.3115
 3Z6  C8   C  CR16  0  -0.344   4.7538   0.5566   0.0762
 3Z6  C10  C  CR16  0  -0.456   6.5493   0.0106  -1.4438
 3Z6  C11  C  CR6   0   0.572   5.6485  -0.7416  -2.1682
 3Z6  F4   F  F     0  -0.308   6.0802  -1.3746  -3.2669
 3Z6  C12  C  CR16  0  -0.449   4.3212  -0.8639  -1.8084
 3Z6  C7   C  CR6   0   0.216   3.8666  -0.2078  -0.6721
 3Z6  C22  C  CH2   0  -0.737   2.4305  -0.3285  -0.2581
 3Z6  C21  C  C     0   0.565   2.2355  -1.4729   0.7168
 3Z6  O1   O  O     0  -0.467   3.1893  -2.0176   1.2466
 3Z6  N4   N  NR5   0  -0.606   0.9727  -1.8929   0.9790
 3Z6  C15  C  CH2   0  -0.286   0.7786  -3.0729   1.8373
 3Z6  C16  C  CH2   0  -0.501  -0.6635  -3.5108   1.5718
 3Z6  C13  C  CR56  0  -0.005  -1.2727  -2.3026   0.9293
 3Z6  C20  C  CR16  0  -0.378  -2.6009  -2.0384   0.6780
 3Z6  C14  C  CR56  0   0.408  -0.2766  -1.3885   0.5813
 3Z6  C19  C  CR16  0  -0.273  -0.6271  -0.1840  -0.0149
 3Z6  C18  C  CR16  0  -0.356  -1.9699   0.0660  -0.2775
 3Z6  C17  C  CR6   0   0.024  -2.9747  -0.8385   0.0619
 3Z6  C5   C  CR5   0  -0.008  -4.3825  -0.5602  -0.2359
 3Z6  C1   C  CR56  0  -0.118  -5.1372   0.6426  -0.0291
 3Z6  C6   C  CR15  0  -0.062  -5.2504  -1.4380  -0.8285
 3Z6  N3   N  NR5   0  -0.508  -6.4760  -0.8522  -1.0120
 3Z6  C25  C  CH3   0  -0.526  -7.6462  -1.4899  -1.5683
 3Z6  C2   C  CR56  0   0.511  -6.4238   0.4126  -0.5283
 3Z6  N1   N  N     0  -0.478  -7.4393   1.2780  -0.5261
 3Z6  C3   C  CR6   0   0.337  -7.1390   2.4414   0.0207
 3Z6  C24  C  CH3   0  -0.730  -8.2026   3.4951   0.0479
 3Z6  N2   N  N     0  -0.487  -5.9689   2.7780   0.5753
 3Z6  C4   C  CR6   0   0.382  -4.9653   1.9020   0.5831
 3Z6  N5   N  NH2   0  -0.826  -3.8173   2.2798   1.1748
 3Z6  H1   H  HCR6  0   0.273   4.3925   1.0699   0.9579
 3Z6  H2   H  HCR6  0   0.295   7.5790   0.0780  -1.7683
 3Z6  H3   H  HCR6  0   0.285   3.6494  -1.4633  -2.4105
 3Z6  H4   H  HCH2  0   0.312   2.1089   0.5994   0.2228
 3Z6  H5   H  HCH2  0   0.303   1.7948  -0.4639  -1.1352
 3Z6  H6   H  HCH2  0   0.264   1.5034  -3.8437   1.5884
 3Z6  H7   H  HCH2  0   0.269  -0.7007  -4.3667   0.8936
 3Z6  H8   H  HCR6  0   0.249  -3.3597  -2.7533   0.9733
 3Z6  H9   H  HCR6  0   0.274   0.0923   0.5733  -0.2811
 3Z6  H10  H  HCR6  0   0.265  -2.2314   0.9937  -0.7711
 3Z6  H11  H  HCR5  0   0.291  -5.0695  -2.4456  -1.1697
 3Z6  H12  H  HCH3  0   0.254  -8.2885  -1.8899  -0.7841
 3Z6  H13  H  HCH3  0   0.259  -8.2144  -0.7730  -2.1549
 3Z6  H14  H  HCH3  0   0.260  -7.3358  -2.3051  -2.2165
 3Z6  H15  H  HCH3  0   0.249  -8.4353   3.7814   1.0745
 3Z6  H16  H  HCH3  0   0.249  -7.8631   4.3963  -0.4647
 3Z6  H17  H  HCH3  0   0.242  -9.1141   3.1454  -0.4308
 3Z6  H18  H  HNH2  0   0.394  -3.8277   3.1206   1.7280
 3Z6  H19  H  HNH2  0   0.407  -3.1240   1.5932   1.4169
 3Z6  H20  H  HCH2  0   0.260   0.9276  -2.7933   2.8821
 3Z6  H21  H  HCH2  0   0.271  -1.1729  -3.8016   2.4897

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
 3Z6  C23  F2   single    1.341  0.020  1.341
 3Z6  C23  F1   single    1.337  0.020  1.337
 3Z6  F3   C23  single    1.337  0.020  1.337
 3Z6  C9   C23  single    1.498  0.020  1.498
 3Z6  C8   C9   aromatic  1.388  0.020  1.388
 3Z6  C8   H1   single    0.930  0.020  1.080
 3Z6  C10  C9   aromatic  1.389  0.020  1.389
 3Z6  C10  H2   single    0.930  0.020  1.080
 3Z6  C11  C10  aromatic  1.379  0.020  1.379
 3Z6  F4   C11  single    1.339  0.020  1.339
 3Z6  C12  C7   aromatic  1.389  0.020  1.389
 3Z6  C12  C11  aromatic  1.381  0.020  1.381
 3Z6  C12  H3   single    0.930  0.020  1.080
 3Z6  C7   C8   aromatic  1.390  0.020  1.390
 3Z6  C22  C7   single    1.499  0.020  1.499
 3Z6  C22  H4   single    0.970  0.020  1.090
 3Z6  C22  H5   single    0.970  0.020  1.090
 3Z6  C21  C22  single    1.516  0.020  1.516
 3Z6  O1   C21  double    1.220  0.020  1.220
 3Z6  N4   C15  single    1.472  0.020  1.472
 3Z6  N4   C21  single    1.356  0.020  1.356
 3Z6  C15  H6   single    0.970  0.020  1.090
 3Z6  C16  C15  single    1.530  0.020  1.530
 3Z6  C16  H7   single    0.970  0.020  1.090
 3Z6  C13  C14  aromatic  1.396  0.020  1.396
 3Z6  C13  C16  single    1.498  0.020  1.498
 3Z6  C20  C13  aromatic  1.377  0.020  1.377
 3Z6  C20  H8   single    0.930  0.020  1.080
 3Z6  C14  N4   single    1.405  0.020  1.405
 3Z6  C19  C14  aromatic  1.389  0.020  1.389
 3Z6  C19  H9   single    0.930  0.020  1.080
 3Z6  C18  C19  aromatic  1.391  0.020  1.391
 3Z6  C18  H10  single    0.930  0.020  1.080
 3Z6  C17  C18  aromatic  1.394  0.020  1.394
 3Z6  C17  C20  aromatic  1.400  0.020  1.400
 3Z6  C5   C17  single    1.466  0.020  1.466
 3Z6  C1   C5   aromatic  1.435  0.020  1.435
 3Z6  C6   C5   aromatic  1.369  0.020  1.369
 3Z6  C6   H11  single    0.930  0.020  1.080
 3Z6  N3   C6   aromatic  1.371  0.020  1.371
 3Z6  C25  N3   single    1.444  0.020  1.444
 3Z6  C25  H12  single    0.970  0.020  1.090
 3Z6  C25  H13  single    0.970  0.020  1.090
 3Z6  C25  H14  single    0.970  0.020  1.090
 3Z6  C2   N3   aromatic  1.355  0.020  1.355
 3Z6  C2   C1   aromatic  1.399  0.020  1.399
 3Z6  N1   C2   aromatic  1.334  0.020  1.334
 3Z6  C3   N1   aromatic  1.320  0.020  1.320
 3Z6  C3   N2   aromatic  1.338  0.020  1.338
 3Z6  C24  C3   single    1.497  0.020  1.497
 3Z6  C24  H15  single    0.970  0.020  1.090
 3Z6  C24  H16  single    0.970  0.020  1.090
 3Z6  C24  H17  single    0.970  0.020  1.090
 3Z6  N2   C4   aromatic  1.332  0.020  1.332
 3Z6  C4   C1   aromatic  1.411  0.020  1.411
 3Z6  C4   N5   single    1.346  0.020  1.346
 3Z6  N5   H18  single    0.890  0.020  1.040
 3Z6  N5   H19  single    0.890  0.020  1.040
 3Z6  C15  H20  single    0.970  0.020  1.090
 3Z6  C16  H21  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
 3Z6  C9   C23  F3   112.22  3.000
 3Z6  C9   C23  F2   111.30  3.000
 3Z6  F3   C23  F2   106.76  3.000
 3Z6  C9   C23  F1   112.31  3.000
 3Z6  F3   C23  F1   107.13  3.000
 3Z6  F2   C23  F1   106.78  3.000
 3Z6  C10  C9   C8   120.84  3.000
 3Z6  C10  C9   C23  119.40  3.000
 3Z6  C8   C9   C23  119.71  3.000
 3Z6  H1   C8   C7   119.10  3.000
 3Z6  C7   C8   C9   120.25  3.000
 3Z6  H1   C8   C9   120.64  3.000
 3Z6  H2   C10  C11  119.88  3.000
 3Z6  C11  C10  C9   117.75  3.000
 3Z6  H2   C10  C9   122.37  3.000
 3Z6  C12  C11  F4   118.80  3.000
 3Z6  C12  C11  C10  122.64  3.000
 3Z6  F4   C11  C10  118.56  3.000
 3Z6  H3   C12  C7   120.88  3.000
 3Z6  H3   C12  C11  120.03  3.000
 3Z6  C7   C12  C11  119.09  3.000
 3Z6  C22  C7   C12  120.10  3.000
 3Z6  C22  C7   C8   120.47  3.000
 3Z6  C12  C7   C8   119.44  3.000
 3Z6  H5   C22  H4   106.70  3.000
 3Z6  H5   C22  C21  110.37  3.000
 3Z6  H4   C22  C21  108.66  3.000
 3Z6  C21  C22  C7   111.19  3.000
 3Z6  H5   C22  C7   110.23  3.000
 3Z6  H4   C22  C7   109.56  3.000
 3Z6  N4   C21  O1   120.38  3.000
 3Z6  N4   C21  C22  118.55  3.000
 3Z6  O1   C21  C22  121.06  3.000
 3Z6  C14  N4   C15  109.61  3.000
 3Z6  C14  N4   C21  131.46  3.000
 3Z6  C15  N4   C21  118.93  3.000
 3Z6  H20  C15  H6   108.04  3.000
 3Z6  H20  C15  C16  111.59  3.000
 3Z6  H6   C15  C16  112.69  3.000
 3Z6  H20  C15  N4   109.56  3.000
 3Z6  C16  C15  N4   104.63  3.000
 3Z6  H6   C15  N4   110.30  3.000
 3Z6  H21  C16  H7   107.34  3.000
 3Z6  H21  C16  C13  112.74  3.000
 3Z6  H7   C16  C13  110.59  3.000
 3Z6  H21  C16  C15  111.77  3.000
 3Z6  C13  C16  C15  103.11  3.000
 3Z6  H7   C16  C15  111.35  3.000
 3Z6  C14  C13  C20  121.13  3.000
 3Z6  C20  C13  C16  128.70  3.000
 3Z6  C14  C13  C16  110.17  3.000
 3Z6  H8   C20  C17  119.90  3.000
 3Z6  C17  C20  C13  120.15  3.000
 3Z6  H8   C20  C13  119.94  3.000
 3Z6  C19  C14  C13  119.66  3.000
 3Z6  C19  C14  N4   131.10  3.000
 3Z6  C13  C14  N4   109.20  3.000
 3Z6  H9   C19  C18  118.12  3.000
 3Z6  C18  C19  C14  118.72  3.000
 3Z6  H9   C19  C14  123.16  3.000
 3Z6  H10  C18  C17  119.53  3.000
 3Z6  C17  C18  C19  122.23  3.000
 3Z6  H10  C18  C19  118.24  3.000
 3Z6  C5   C17  C18  121.31  3.000
 3Z6  C5   C17  C20  120.58  3.000
 3Z6  C18  C17  C20  118.10  3.000
 3Z6  C6   C5   C1   105.44  3.000
 3Z6  C6   C5   C17  125.10  3.000
 3Z6  C1   C5   C17  129.43  3.000
 3Z6  C4   C1   C2   114.43  3.000
 3Z6  C4   C1   C5   138.30  3.000
 3Z6  C2   C1   C5   107.13  3.000
 3Z6  H11  C6   N3   120.44  3.000
 3Z6  N3   C6   C5   110.53  3.000
 3Z6  H11  C6   C5   128.99  3.000
 3Z6  C2   N3   C25  125.51  3.000
 3Z6  C2   N3   C6   108.46  3.000
 3Z6  C25  N3   C6   125.97  3.000
 3Z6  H14  C25  H13  108.80  3.000
 3Z6  H14  C25  H12  108.80  3.000
 3Z6  H13  C25  H12  108.81  3.000
 3Z6  H14  C25  N3   109.24  3.000
 3Z6  H13  C25  N3   109.90  3.000
 3Z6  H12  C25  N3   111.25  3.000
 3Z6  N1   C2   N3   125.22  3.000
 3Z6  N1   C2   C1   126.35  3.000
 3Z6  N3   C2   C1   108.43  3.000
 3Z6  C3   N1   C2   113.53  3.000
 3Z6  N2   C3   C24  115.89  3.000
 3Z6  C24  C3   N1   117.78  3.000
 3Z6  N2   C3   N1   126.32  3.000
 3Z6  H17  C24  H16  108.65  3.000
 3Z6  H17  C24  H15  108.65  3.000
 3Z6  H16  C24  H15  106.97  3.000
 3Z6  H17  C24  C3   111.17  3.000
 3Z6  H16  C24  C3   110.59  3.000
 3Z6  H15  C24  C3   110.69  3.000
 3Z6  C4   N2   C3   119.73  3.000
 3Z6  N5   C4   N2   117.43  3.000
 3Z6  N5   C4   C1   123.05  3.000
 3Z6  N2   C4   C1   119.52  3.000
 3Z6  H19  N5   H18  116.44  3.000
 3Z6  H19  N5   C4   120.17  3.000
 3Z6  H18  N5   C4   117.87  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
 3Z6  CONST_01  C12  C7   C8   C9      0.00   0.0  0
 3Z6  CONST_02  C12  C11  C10  C9      0.00   0.0  0
 3Z6  CONST_03  C11  C10  C9   C8      0.00   0.0  0
 3Z6  CONST_04  C11  C12  C7   C8      0.00   0.0  0
 3Z6  CONST_05  C7   C8   C9   C10     0.00   0.0  0
 3Z6  CONST_06  C7   C12  C11  C10     0.00   0.0  0
 3Z6  CONST_07  C18  C19  C14  C13     0.00   0.0  0
 3Z6  CONST_08  C18  C17  C20  C13     0.00   0.0  0
 3Z6  CONST_09  C5   C17  C20  C13   180.00   0.0  0
 3Z6  CONST_10  C19  C14  C13  C20     0.00   0.0  0
 3Z6  CONST_11  C19  C18  C17  C20     0.00   0.0  0
 3Z6  CONST_14  C17  C20  C13  C14     0.00   0.0  0
 3Z6  CONST_15  C17  C18  C19  C14     0.00   0.0  0
 3Z6  CONST_16  C5   C17  C18  C19   180.00   0.0  0
 3Z6  CONST_19  C2   C1   C5   C17   180.00   0.0  0
 3Z6  CONST_20  C4   C1   C5   C17     0.00   0.0  0
 3Z6  CONST_21  N3   C6   C5   C17   180.00   0.0  0
 3Z6  CONST_22  N3   C2   C1   C5      0.00   0.0  0
 3Z6  CONST_23  N1   C2   C1   C5    180.00   0.0  0
 3Z6  CONST_24  N2   C4   C1   C5    180.00   0.0  0
 3Z6  CONST_25  C2   N3   C6   C5      0.00   0.0  0
 3Z6  CONST_26  N3   C6   C5   C1      0.00   0.0  0
 3Z6  CONST_27  C6   N3   C2   C1      0.00   0.0  0
 3Z6  CONST_28  C3   N1   C2   C1      0.00   0.0  0
 3Z6  CONST_29  C3   N2   C4   C1      0.00   0.0  0
 3Z6  CONST_30  C2   C1   C5   C6      0.00   0.0  0
 3Z6  CONST_31  C4   C1   C5   C6    180.00   0.0  0
 3Z6  CONST_32  N1   C2   N3   C6    180.00   0.0  0
 3Z6  CONST_33  C4   C1   C2   N3    180.00   0.0  0
 3Z6  CONST_34  C3   N1   C2   N3    180.00   0.0  0
 3Z6  CONST_35  N2   C4   C1   C2      0.00   0.0  0
 3Z6  CONST_36  N2   C3   N1   C2      0.00   0.0  0
 3Z6  CONST_37  C4   C1   C2   N1      0.00   0.0  0
 3Z6  CONST_38  C4   N2   C3   N1      0.00   0.0  0
 3Z6  CONST_39  C7   C8   C9   C23   180.00   0.0  0
 3Z6  CONST_40  C11  C10  C9   C23   180.00   0.0  0
 3Z6  CONST_41  C22  C7   C8   C9    180.00   0.0  0
 3Z6  CONST_42  F4   C11  C10  C9    180.00   0.0  0
 3Z6  CONST_43  C22  C7   C12  C11   180.00   0.0  0
 3Z6  CONST_44  C7   C12  C11  F4    180.00   0.0  0
 3Z6  CONST_45  N5   C4   C1   C5      0.00   0.0  0
 3Z6  CONST_46  C25  N3   C6   C5    180.00   0.0  0
 3Z6  CONST_47  C25  N3   C2   C1    180.00   0.0  0
 3Z6  CONST_48  N1   C2   N3   C25     0.00   0.0  0
 3Z6  CONST_49  N5   C4   C1   C2    180.00   0.0  0
 3Z6  CONST_50  C24  C3   N1   C2    180.00   0.0  0
 3Z6  CONST_51  N5   C4   N2   C3    180.00   0.0  0
 3Z6  CONST_52  C4   N2   C3   C24   180.00   0.0  0
 3Z6  CONST_53  H2   C10  C9   C8    180.00   0.0  0
 3Z6  CONST_54  H3   C12  C7   C8    180.00   0.0  0
 3Z6  CONST_55  H1   C8   C9   C10   180.00   0.0  0
 3Z6  CONST_56  H9   C19  C14  N4      0.00   0.0  0
 3Z6  CONST_57  H8   C20  C13  C16     0.00   0.0  0
 3Z6  CONST_58  H10  C18  C17  C20   180.00   0.0  0
 3Z6  CONST_59  H11  C6   C5   C17     0.00   0.0  0
 3Z6  CONST_60  C15  N4   C21  C22   180.00   0.0  0
 3Z6  CONST_61  C14  N4   C21  C22     0.00   0.0  0
 3Z6  CONST_62  C15  N4   C21  O1      0.00   0.0  0
 3Z6  CONST_63  C14  N4   C21  O1    180.00   0.0  0
 3Z6  CONST_64  H18  N5   C4   C1    180.00   0.0  0
 3Z6  Var_01    C13  C16  C15  N4    -17.18  30.0  1
 3Z6  Var_02    C13  C14  N4   C15   -10.49  30.0  1
 3Z6  Var_03    C14  C13  C16  C15    11.83  30.0  1
 3Z6  Var_04    C14  N4   C15  C16    17.52  30.0  1
 3Z6  Var_05    C8   C9   C23  F1   -153.12  30.0  2
 3Z6  Var_06    C21  C22  C7   C8    -87.70  30.0  2
 3Z6  Var_07    N4   C21  C22  C7   -166.74  30.0  2
 3Z6  Var_08    H12  C25  N3   C6     94.63  30.0  2
 3Z6  Var_09    H15  C24  C3   N1    119.52  30.0  2

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
 3Z6  plan-1  C23  0.020
 3Z6  plan-1  C9   0.020
 3Z6  plan-1  C8   0.020
 3Z6  plan-1  C10  0.020
 3Z6  plan-1  C11  0.020
 3Z6  plan-1  F4   0.020
 3Z6  plan-1  C12  0.020
 3Z6  plan-1  C7   0.020
 3Z6  plan-1  C22  0.020
 3Z6  plan-1  H1   0.020
 3Z6  plan-1  H2   0.020
 3Z6  plan-1  H3   0.020
 3Z6  plan-2  N4   0.020
 3Z6  plan-2  C16  0.020
 3Z6  plan-2  C13  0.020
 3Z6  plan-2  C20  0.020
 3Z6  plan-2  C14  0.020
 3Z6  plan-2  C19  0.020
 3Z6  plan-2  C18  0.020
 3Z6  plan-2  C17  0.020
 3Z6  plan-2  C5   0.020
 3Z6  plan-2  H8   0.020
 3Z6  plan-2  H9   0.020
 3Z6  plan-2  H10  0.020
 3Z6  plan-3  C17  0.020
 3Z6  plan-3  C5   0.020
 3Z6  plan-3  C1   0.020
 3Z6  plan-3  C6   0.020
 3Z6  plan-3  N3   0.020
 3Z6  plan-3  C25  0.020
 3Z6  plan-3  C2   0.020
 3Z6  plan-3  N1   0.020
 3Z6  plan-3  C3   0.020
 3Z6  plan-3  C24  0.020
 3Z6  plan-3  N2   0.020
 3Z6  plan-3  C4   0.020
 3Z6  plan-3  N5   0.020
 3Z6  plan-3  H11  0.020
 3Z6  plan-4  C22  0.020
 3Z6  plan-4  C21  0.020
 3Z6  plan-4  O1   0.020
 3Z6  plan-4  N4   0.020
 3Z6  plan-4  C15  0.020
 3Z6  plan-4  C14  0.020
 3Z6  plan-5  C4   0.020
 3Z6  plan-5  N5   0.020
 3Z6  plan-5  H18  0.020
 3Z6  plan-5  H19  0.020

