# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Wed Aug  3 20:26:32 2022
#   Inital geometry file: a 132 line input string
#   Ligand name: 1-[(3R,4R)-3-[4-(pyridin-3-yl)-1H-1,2,3-triazol-1-yl]-4-{[4-(trifluoromethyl)phenyl]methoxy}pyrrolidin-1-yl]prop-2-en-1-one
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: FC(F)(F)c1ccc(CO[C@@H]2CN(C[C@H]2n3cc(nn3)c4cccnc4)C(=O)C=C)cc1
#
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
 Y2D  Y2D  "1-[(3R,4R)-3-[4-(pyridin-3-yl)-1H-1,2,3-triazol-1-yl]-4-{[4-(trifluoromethyl)phenyl]methoxy}pyrrolidin-1-yl]prop-2-en-1-one"
  ligand  52  32  .  2022-08-11  2022-08-11
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_Y2D
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
 Y2D  C4   C  CR16  0  -0.289   6.1543   2.6548  -31.3646
 Y2D  C14  C  CR16  0  -0.172   8.2557  -4.2948  -33.2846
 Y2D  C5   C  CR6   0   0.086   5.0001   2.4306  -32.1008
 Y2D  C6   C  CH2   0  -0.217   4.5928   1.0398  -32.4934
 Y2D  C11  C  CR15  0  -0.082   4.7633  -2.8337  -32.9551
 Y2D  C7   C  CR15  0   0.027   2.7430  -0.4305  -32.1915
 Y2D  C8   C  CH2   0  -0.268   1.2597  -0.3355  -31.8509
 Y2D  C9   C  CH2   0  -0.263   1.9972  -2.6187  -31.5137
 Y2D  C10  C  CR15  0  -0.156   3.1798  -1.6608  -31.3860
 Y2D  C12  C  CR5   0   0.164   6.0715  -3.2193  -32.7797
 Y2D  C13  C  CR6   0  -0.040   6.9725  -3.9260  -33.6826
 Y2D  N1   N  NR5   0  -0.502   0.8647  -1.7113  -31.6033
 Y2D  N2   N  NR5   0  -0.284   4.4339  -2.2529  -31.7891
 Y2D  C3   C  CR16  0  -0.266   6.5049   3.9361  -30.9581
 Y2D  N3   N  N     0  -0.316   6.4423  -2.8445  -31.5331
 Y2D  C1   C  CT    0   1.049   6.0042   6.3948  -30.8188
 Y2D  C15  C  CR16  0  -0.310   9.0670  -4.9781  -34.1729
 Y2D  C16  C  CR16  0  -0.071   8.5728  -5.2734  -35.4344
 Y2D  C17  C  CR16  0  -0.117   6.5812  -4.2733  -34.9756
 Y2D  C18  C  C     0   0.548  -0.4330  -2.0270  -31.4159
 Y2D  C19  C  C1    0  -0.328  -0.7494  -3.4662  -31.2188
 Y2D  C2   C  CR6   0  -0.205   5.6897   5.0085  -31.2864
 Y2D  C20  C  C2    0  -0.468  -1.9679  -3.8570  -30.8611
 Y2D  C21  C  CR16  0  -0.269   4.1943   3.5181  -32.4358
 Y2D  C22  C  CR16  0  -0.254   4.5329   4.7969  -32.0344
 Y2D  F1   F  F     0  -0.312   5.9611   7.2861  -31.8184
 Y2D  F2   F  F     0  -0.302   7.2157   6.4882  -30.2640
 Y2D  F3   F  F     0  -0.315   5.1199   6.8174  -29.9016
 Y2D  N4   N  N     0  -0.078   5.4567  -2.2691  -30.9474
 Y2D  N5   N  N     0  -0.393   7.3533  -4.9270  -35.8301
 Y2D  O1   O  O2    0  -0.481   3.3769   0.7575  -31.8269
 Y2D  O2   O  O     0  -0.489  -1.3012  -1.1635  -31.4195
 Y2D  H2   H  HCR6  0   0.266   6.7907   1.8217  -31.0926
 Y2D  H4   H  HCH2  0   0.234   5.3827   0.3325  -32.2191
 Y2D  H3   H  HCH2  0   0.234   4.4546   0.9718  -33.5801
 Y2D  H11  H  HCR5  0   0.326   4.0775  -2.9293  -33.7805
 Y2D  H5   H  HCR5  0   0.251   2.8667  -0.6341  -33.2655
 Y2D  H7   H  HCH2  0   0.255   1.1200   0.2840  -30.9597
 Y2D  H6   H  HCH2  0   0.267   0.6827   0.1060  -32.6631
 Y2D  H8   H  HCH2  0   0.284   1.9359  -3.2738  -30.6456
 Y2D  H9   H  HCH2  0   0.268   2.0831  -3.2439  -32.4072
 Y2D  H10  H  HCR5  0   0.316   3.3095  -1.3691  -30.3420
 Y2D  H1   H  HCR6  0   0.271   7.4081   4.0748  -30.3801
 Y2D  H13  H  HCR6  0   0.273  10.0667  -5.2809  -33.8934
 Y2D  H14  H  HCR6  0   0.266   9.1830  -5.8100  -36.1521
 Y2D  H15  H  HCR6  0   0.260   5.5923  -4.0090  -35.3374
 Y2D  H16  H  H     0   0.278   0.0243  -4.2071  -31.3762
 Y2D  H18  H  H     0   0.262  -2.1993  -4.9040  -30.7233
 Y2D  H17  H  H     0   0.258  -2.7697  -3.1502  -30.6917
 Y2D  H19  H  HCR6  0   0.263   3.2933   3.3660  -33.0170
 Y2D  H20  H  HCR6  0   0.274   3.8891   5.6239  -32.3063
 Y2D  H12  H  HCR6  0   0.270   8.6138  -4.0545  -32.2922

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
 Y2D  C16  N5   aromatic  1.328  0.020  1.328
 Y2D  C16  C15  aromatic  1.387  0.020  1.387
 Y2D  N5   C17  aromatic  1.324  0.020  1.324
 Y2D  C15  C14  aromatic  1.384  0.020  1.384
 Y2D  C17  C13  aromatic  1.395  0.020  1.395
 Y2D  C14  C13  aromatic  1.393  0.020  1.393
 Y2D  C13  C12  single    1.458  0.020  1.458
 Y2D  C12  C11  aromatic  1.375  0.020  1.375
 Y2D  C12  N3   aromatic  1.354  0.020  1.354
 Y2D  C11  N2   aromatic  1.344  0.020  1.344
 Y2D  C8   C7   single    1.525  0.020  1.525
 Y2D  C8   N1   single    1.453  0.020  1.453
 Y2D  C7   O1   single    1.395  0.020  1.395
 Y2D  C7   C10  single    1.534  0.020  1.534
 Y2D  C6   O1   single    1.415  0.020  1.415
 Y2D  C6   C5   single    1.501  0.020  1.501
 Y2D  C21  C5   aromatic  1.394  0.020  1.394
 Y2D  C21  C22  aromatic  1.382  0.020  1.382
 Y2D  N3   N4   aromatic  1.283  0.020  1.283
 Y2D  O2   C18  double    1.225  0.020  1.225
 Y2D  C5   C4   aromatic  1.387  0.020  1.387
 Y2D  N2   N4   aromatic  1.325  0.020  1.325
 Y2D  N2   C10  single    1.444  0.020  1.444
 Y2D  C22  C2   aromatic  1.394  0.020  1.394
 Y2D  N1   C18  single    1.349  0.020  1.349
 Y2D  N1   C9   single    1.454  0.020  1.454
 Y2D  C10  C9   single    1.527  0.020  1.527
 Y2D  C18  C19  single    1.487  0.020  1.487
 Y2D  F1   C1   single    1.340  0.020  1.340
 Y2D  C4   C3   aromatic  1.389  0.020  1.389
 Y2D  C2   C3   aromatic  1.386  0.020  1.386
 Y2D  C2   C1   single    1.497  0.020  1.497
 Y2D  C19  C20  double    1.329  0.020  1.329
 Y2D  C1   F2   single    1.336  0.020  1.336
 Y2D  C1   F3   single    1.342  0.020  1.342
 Y2D  C4   H2   single    0.930  0.020  1.080
 Y2D  C14  H12  single    0.930  0.020  1.080
 Y2D  C6   H4   single    0.970  0.020  1.090
 Y2D  C6   H3   single    0.970  0.020  1.090
 Y2D  C11  H11  single    0.930  0.020  1.080
 Y2D  C7   H5   single    0.970  0.020  1.090
 Y2D  C8   H7   single    0.970  0.020  1.090
 Y2D  C8   H6   single    0.970  0.020  1.090
 Y2D  C9   H8   single    0.970  0.020  1.090
 Y2D  C9   H9   single    0.970  0.020  1.090
 Y2D  C10  H10  single    0.970  0.020  1.090
 Y2D  C3   H1   single    0.930  0.020  1.080
 Y2D  C15  H13  single    0.930  0.020  1.080
 Y2D  C16  H14  single    0.930  0.020  1.080
 Y2D  C17  H15  single    0.930  0.020  1.080
 Y2D  C19  H16  single    0.930  0.020  1.080
 Y2D  C20  H18  single    0.930  0.020  1.080
 Y2D  C20  H17  single    0.930  0.020  1.080
 Y2D  C21  H19  single    0.930  0.020  1.080
 Y2D  C22  H20  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
 Y2D  H2   C4   C3   119.19  3.000
 Y2D  H2   C4   C5   119.86  3.000
 Y2D  C3   C4   C5   120.95  3.000
 Y2D  H12  C14  C15  120.29  3.000
 Y2D  H12  C14  C13  120.54  3.000
 Y2D  C15  C14  C13  119.17  3.000
 Y2D  C21  C5   C6   120.19  3.000
 Y2D  C21  C5   C4   118.84  3.000
 Y2D  C6   C5   C4   120.94  3.000
 Y2D  H3   C6   H4   107.39  3.000
 Y2D  H3   C6   O1   110.23  3.000
 Y2D  H4   C6   O1   111.89  3.000
 Y2D  H3   C6   C5   110.51  3.000
 Y2D  H4   C6   C5   109.70  3.000
 Y2D  O1   C6   C5   107.14  3.000
 Y2D  H11  C11  N2   123.17  3.000
 Y2D  H11  C11  C12  132.72  3.000
 Y2D  N2   C11  C12  104.11  3.000
 Y2D  H5   C7   O1   111.20  3.000
 Y2D  H5   C7   C10  109.41  3.000
 Y2D  O1   C7   C10  114.60  3.000
 Y2D  H5   C7   C8   109.81  3.000
 Y2D  C10  C7   C8   102.10  3.000
 Y2D  O1   C7   C8   109.30  3.000
 Y2D  H6   C8   H7   108.06  3.000
 Y2D  H6   C8   N1   111.52  3.000
 Y2D  H7   C8   N1   111.27  3.000
 Y2D  H6   C8   C7   111.95  3.000
 Y2D  H7   C8   C7   109.96  3.000
 Y2D  N1   C8   C7   104.09  3.000
 Y2D  H9   C9   H8   108.16  3.000
 Y2D  H9   C9   N1   111.56  3.000
 Y2D  H8   C9   N1   112.37  3.000
 Y2D  H9   C9   C10  111.47  3.000
 Y2D  H8   C9   C10  110.74  3.000
 Y2D  N1   C9   C10  102.52  3.000
 Y2D  H10  C10  N2   105.86  3.000
 Y2D  H10  C10  C9   109.85  3.000
 Y2D  N2   C10  C9   113.07  3.000
 Y2D  H10  C10  C7   108.77  3.000
 Y2D  C9   C10  C7   103.81  3.000
 Y2D  N2   C10  C7   115.43  3.000
 Y2D  N3   C12  C13  122.35  3.000
 Y2D  N3   C12  C11  107.49  3.000
 Y2D  C13  C12  C11  130.15  3.000
 Y2D  C17  C13  C12  121.42  3.000
 Y2D  C12  C13  C14  121.37  3.000
 Y2D  C17  C13  C14  117.22  3.000
 Y2D  C18  N1   C9   126.50  3.000
 Y2D  C9   N1   C8   112.94  3.000
 Y2D  C18  N1   C8   120.46  3.000
 Y2D  N4   N2   C10  119.88  3.000
 Y2D  C10  N2   C11  129.22  3.000
 Y2D  N4   N2   C11  110.90  3.000
 Y2D  H1   C3   C2   121.23  3.000
 Y2D  H1   C3   C4   119.05  3.000
 Y2D  C2   C3   C4   119.72  3.000
 Y2D  N4   N3   C12  109.52  3.000
 Y2D  F3   C1   F2   106.96  3.000
 Y2D  F3   C1   F1   106.21  3.000
 Y2D  F2   C1   F1   107.01  3.000
 Y2D  F3   C1   C2   111.51  3.000
 Y2D  F2   C1   C2   112.65  3.000
 Y2D  F1   C1   C2   112.11  3.000
 Y2D  H13  C15  C16  120.33  3.000
 Y2D  H13  C15  C14  120.96  3.000
 Y2D  C16  C15  C14  118.70  3.000
 Y2D  H14  C16  N5   116.66  3.000
 Y2D  H14  C16  C15  120.47  3.000
 Y2D  N5   C16  C15  122.87  3.000
 Y2D  H15  C17  N5   115.87  3.000
 Y2D  H15  C17  C13  120.25  3.000
 Y2D  N5   C17  C13  123.88  3.000
 Y2D  O2   C18  C19  122.15  3.000
 Y2D  C19  C18  N1   116.73  3.000
 Y2D  O2   C18  N1   121.12  3.000
 Y2D  H16  C19  C20  119.55  3.000
 Y2D  H16  C19  C18  119.41  3.000
 Y2D  C20  C19  C18  121.04  3.000
 Y2D  C22  C2   C1   118.86  3.000
 Y2D  C1   C2   C3   121.26  3.000
 Y2D  C22  C2   C3   119.85  3.000
 Y2D  H17  C20  H18  117.00  3.000
 Y2D  H17  C20  C19  121.97  3.000
 Y2D  H18  C20  C19  121.03  3.000
 Y2D  H19  C21  C22  119.31  3.000
 Y2D  H19  C21  C5   120.02  3.000
 Y2D  C22  C21  C5   120.67  3.000
 Y2D  H20  C22  C21  119.21  3.000
 Y2D  H20  C22  C2   120.82  3.000
 Y2D  C21  C22  C2   119.97  3.000
 Y2D  N3   N4   N2   107.98  3.000
 Y2D  C17  N5   C16  118.15  3.000
 Y2D  C7   O1   C6   115.93  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
 Y2D  CONST_01  C22  C21  C5   C4      0.00   0.0  0
 Y2D  CONST_02  C22  C2   C3   C4      0.00   0.0  0
 Y2D  CONST_03  N5   C16  C15  C14     0.00   0.0  0
 Y2D  CONST_04  N5   C17  C13  C14     0.00   0.0  0
 Y2D  CONST_05  C11  C12  C13  C14   180.00   0.0  0
 Y2D  CONST_06  N3   C12  C13  C14     0.00   0.0  0
 Y2D  CONST_07  C2   C22  C21  C5      0.00   0.0  0
 Y2D  CONST_08  C2   C3   C4   C5      0.00   0.0  0
 Y2D  CONST_09  C17  C13  C12  C11     0.00   0.0  0
 Y2D  CONST_10  N4   N3   C12  C11     0.00   0.0  0
 Y2D  CONST_11  N3   N4   N2   C11     0.00   0.0  0
 Y2D  CONST_12  N5   C17  C13  C12   180.00   0.0  0
 Y2D  CONST_13  C15  C14  C13  C12   180.00   0.0  0
 Y2D  CONST_14  N4   N2   C11  C12     0.00   0.0  0
 Y2D  CONST_15  N2   N4   N3   C12     0.00   0.0  0
 Y2D  CONST_16  C16  N5   C17  C13     0.00   0.0  0
 Y2D  CONST_17  C16  C15  C14  C13     0.00   0.0  0
 Y2D  CONST_18  N2   C11  C12  C13   180.00   0.0  0
 Y2D  CONST_19  N4   N3   C12  C13   180.00   0.0  0
 Y2D  CONST_20  N3   C12  C11  N2      0.00   0.0  0
 Y2D  CONST_21  C21  C5   C4   C3      0.00   0.0  0
 Y2D  CONST_22  C21  C22  C2   C3      0.00   0.0  0
 Y2D  CONST_23  C17  C13  C12  N3    180.00   0.0  0
 Y2D  CONST_24  C17  N5   C16  C15     0.00   0.0  0
 Y2D  CONST_25  C17  C13  C14  C15     0.00   0.0  0
 Y2D  CONST_26  C12  C11  N2   C10   180.00   0.0  0
 Y2D  CONST_27  N3   N4   N2   C10   180.00   0.0  0
 Y2D  CONST_28  C1   C2   C3   C4    180.00   0.0  0
 Y2D  CONST_29  C22  C21  C5   C6    180.00   0.0  0
 Y2D  CONST_30  C3   C4   C5   C6    180.00   0.0  0
 Y2D  CONST_31  C21  C22  C2   C1    180.00   0.0  0
 Y2D  CONST_32  H19  C21  C5   C4    180.00   0.0  0
 Y2D  CONST_33  H14  C16  C15  C14   180.00   0.0  0
 Y2D  CONST_34  H15  C17  C13  C14   180.00   0.0  0
 Y2D  CONST_35  H20  C22  C21  C5    180.00   0.0  0
 Y2D  CONST_36  H1   C3   C4   C5    180.00   0.0  0
 Y2D  CONST_37  H11  C11  N2   C10     0.00   0.0  0
 Y2D  CONST_38  H15  C17  C13  C12     0.00   0.0  0
 Y2D  CONST_39  H12  C14  C13  C12     0.00   0.0  0
 Y2D  CONST_40  H13  C15  C14  C13   180.00   0.0  0
 Y2D  CONST_41  H11  C11  C12  C13     0.00   0.0  0
 Y2D  CONST_42  H20  C22  C2   C3    180.00   0.0  0
 Y2D  CONST_43  H11  C11  C12  N3    180.00   0.0  0
 Y2D  CONST_44  H15  C17  N5   C16   180.00   0.0  0
 Y2D  CONST_45  H12  C14  C15  C16   180.00   0.0  0
 Y2D  CONST_46  H14  C16  N5   C17   180.00   0.0  0
 Y2D  CONST_47  H12  C14  C13  C17   180.00   0.0  0
 Y2D  CONST_48  H19  C21  C22  C2    180.00   0.0  0
 Y2D  CONST_49  H2   C4   C3   C2    180.00   0.0  0
 Y2D  CONST_50  H2   C4   C5   C21   180.00   0.0  0
 Y2D  CONST_51  H1   C3   C2   C22   180.00   0.0  0
 Y2D  CONST_52  H11  C11  N2   N4    180.00   0.0  0
 Y2D  CONST_53  H13  C15  C16  N5    180.00   0.0  0
 Y2D  CONST_54  O2   C18  N1   C8      0.00   0.0  0
 Y2D  CONST_55  C19  C18  N1   C8    180.00   0.0  0
 Y2D  CONST_56  O2   C18  N1   C9    180.00   0.0  0
 Y2D  CONST_57  C19  C18  N1   C9      0.00   0.0  0
 Y2D  Var_01    C9   N1   C8   C7     10.67  30.0  1
 Y2D  Var_02    C10  C9   N1   C8     13.30  30.0  1
 Y2D  Var_03    C18  N1   C8   C7   -172.57  30.0  1
 Y2D  Var_04    C18  N1   C9   C10  -163.22  30.0  1
 Y2D  Var_05    H8   C9   N1   C8    132.23  30.0  1
 Y2D  Var_06    H9   C9   N1   C8   -106.10  30.0  1
 Y2D  Var_07    H7   C8   N1   C9   -107.72  30.0  1
 Y2D  Var_08    H6   C8   N1   C9    131.55  30.0  1
 Y2D  Var_09    O1   C6   C5   C4    114.94  30.0  2
 Y2D  Var_10    C7   O1   C6   C5    172.26  30.0  3
 Y2D  Var_11    F1   C1   C2   C3    130.54  30.0  2
 Y2D  Var_12    F2   C1   C2   C3      9.76  30.0  2
 Y2D  Var_13    F3   C1   C2   C3   -110.52  30.0  2
 Y2D  Var_14    O1   C6   C5   C21   -62.92  30.0  2
 Y2D  Var_15    F1   C1   C2   C22   -51.25  30.0  2
 Y2D  Var_16    F2   C1   C2   C22  -172.03  30.0  2
 Y2D  Var_17    F3   C1   C2   C22    67.69  30.0  2
 Y2D  Var_18    H4   C6   C5   C4     -6.72  30.0  2
 Y2D  Var_19    H3   C6   C5   C4   -124.94  30.0  2
 Y2D  Var_20    H7   C8   N1   C18    69.04  30.0  1
 Y2D  Var_21    H6   C8   N1   C18   -51.70  30.0  1
 Y2D  Var_22    H8   C9   N1   C18   -44.29  30.0  1
 Y2D  Var_23    H9   C9   N1   C18    77.38  30.0  1
 Y2D  Var_24    H4   C6   C5   C21   175.42  30.0  2
 Y2D  Var_25    H3   C6   C5   C21    57.20  30.0  2
 Y2D  Var_26    C20  C19  C18  N1    171.45  30.0  2
 Y2D  Var_27    H4   C6   O1   C7    -67.46  30.0  1
 Y2D  Var_28    H3   C6   O1   C7     51.96  30.0  1
 Y2D  Var_29    H16  C19  C18  N1     -8.97  30.0  2
 Y2D  Var_30    O2   C18  C19  C20    -9.06  30.0  2
 Y2D  Var_31    H18  C20  C19  C18   179.64   0.0  2
 Y2D  Var_32    H17  C20  C19  C18    -0.54   0.0  2
 Y2D  Var_33    H16  C19  C18  O2    170.52  30.0  2
 Y2D  Var_34    H18  C20  C19  H16     0.07   0.0  2
 Y2D  Var_35    H17  C20  C19  H16   179.89   0.0  2

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
 Y2D  chir_01  C7   C8  O1  C10  negativ
 Y2D  chir_02  C10  N2  C7  C9   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
 Y2D  plan-1  C11  0.020
 Y2D  plan-1  C10  0.020
 Y2D  plan-1  C12  0.020
 Y2D  plan-1  C13  0.020
 Y2D  plan-1  N2   0.020
 Y2D  plan-1  N3   0.020
 Y2D  plan-1  N4   0.020
 Y2D  plan-1  H11  0.020
 Y2D  plan-2  C14  0.020
 Y2D  plan-2  C12  0.020
 Y2D  plan-2  C13  0.020
 Y2D  plan-2  C15  0.020
 Y2D  plan-2  C16  0.020
 Y2D  plan-2  C17  0.020
 Y2D  plan-2  N5   0.020
 Y2D  plan-2  H13  0.020
 Y2D  plan-2  H14  0.020
 Y2D  plan-2  H15  0.020
 Y2D  plan-2  H12  0.020
 Y2D  plan-3  C4   0.020
 Y2D  plan-3  C5   0.020
 Y2D  plan-3  C6   0.020
 Y2D  plan-3  C3   0.020
 Y2D  plan-3  C1   0.020
 Y2D  plan-3  C2   0.020
 Y2D  plan-3  C21  0.020
 Y2D  plan-3  C22  0.020
 Y2D  plan-3  H2   0.020
 Y2D  plan-3  H1   0.020
 Y2D  plan-3  H19  0.020
 Y2D  plan-3  H20  0.020
 Y2D  plan-4  C8   0.020
 Y2D  plan-4  C9   0.020
 Y2D  plan-4  N1   0.020
 Y2D  plan-4  C18  0.020
 Y2D  plan-4  C19  0.020
 Y2D  plan-4  O2   0.020
 Y2D  plan-5  C18  0.020
 Y2D  plan-5  C19  0.020
 Y2D  plan-5  C20  0.020
 Y2D  plan-5  H16  0.020
 Y2D  plan-5  H18  0.020
 Y2D  plan-5  H17  0.020

