# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Sat Mar 26 02:49:25 2022
#   Inital geometry file: a 143 line input string
#   Ligand name: 3-tert-butyl-N-({2-fluoro-4-[2-(1-methyl-1H-pyrazol-4-yl)-1H-imidazo[4,5-b]pyridin-7-yl]phenyl}methyl)-1,2,4-oxadiazole-5-carboxamide
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: Cn1cc(cn1)c2[nH]c3c(nccc3c4ccc(CNC(=O)c5onc(n5)C(C)(C)C)c(F)c4)n2
#
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
 X9J  X9J  3-tert-butyl-N-({2-fluoro-4-[2-(1-methyl-1H-pyrazol-4-yl)-1H-imidazo[4,5-b]pyridin-7-yl]phenyl}methyl)-1,2,4-oxadiazole-5-carboxamide  ligand  58  35  .  2022-03-29  2022-03-29
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_X9J
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
 X9J  C2   C  CR16  0  -0.298  -15.6352   7.4947  -14.8732
 X9J  C3   C  CR6   0   0.086  -15.3238   6.4932  -15.7898
 X9J  C7   C  CR16  0  -0.253  -14.6668   7.9928  -14.0153
 X9J  C9   C  C     0   0.484  -13.2950   8.1748  -10.9326
 X9J  C10  C  CR5   0   0.431  -13.7407   9.1229   -9.8674
 X9J  C13  C  CR5   0   0.394  -14.2292  10.7201   -8.6409
 X9J  C16  C  CT    0  -0.221  -14.4038  12.1305   -8.1652
 X9J  C19  C  CH3   0  -0.641  -14.9328  12.1589   -6.7330
 X9J  C21  C  CR6   0   0.136  -16.3546   5.9507  -16.6898
 X9J  C22  C  CR16  0  -0.400  -17.6374   5.6380  -16.2439
 X9J  N29  N  NR15  0  -0.728  -15.0964   5.8887  -18.8981
 X9J  C30  C  CR5   0  -0.227  -14.6609   5.5257  -21.2966
 X9J  C31  C  CR15  0   0.044  -13.3642   5.9901  -21.4239
 X9J  C34  C  CR15  0  -0.059  -15.0020   5.1051  -22.5975
 X9J  N1   N  NH1   0  -0.642  -12.7745   8.7833  -12.0017
 X9J  C4   C  CR16  0  -0.480  -14.0210   5.9993  -15.8257
 X9J  C5   C  CR6   0   0.562  -13.0831   6.5140  -14.9568
 X9J  C6   C  CR6   0  -0.130  -13.3638   7.5095  -14.0333
 X9J  O11  O  O     0  -0.434  -13.4214   6.9756  -10.7878
 X9J  N12  N  N     0  -0.440  -13.6875  10.4073   -9.8589
 X9J  N14  N  N     0  -0.137  -14.5834   9.6700   -7.9636
 X9J  O15  O  O     0  -0.313  -14.2652   8.6148   -8.7700
 X9J  C17  C  CH3   0  -0.636  -13.0472  12.8401   -8.2351
 X9J  C18  C  CH3   0  -0.636  -15.3983  12.8276   -9.1020
 X9J  F20  F  F     0  -0.309  -11.8357   6.0186  -15.0042
 X9J  C23  C  CR16  0  -0.092  -18.5927   5.1146  -17.1160
 X9J  N24  N  N     0  -0.422  -18.3868   4.8780  -18.4041
 X9J  C25  C  CR56  0   0.212  -16.1458   5.7044  -18.0413
 X9J  C26  C  CR56  0   0.268  -17.1748   5.1783  -18.8486
 X9J  N27  N  N     0  -0.477  -16.7430   5.0480  -20.1366
 X9J  C28  C  CR5   0   0.459  -15.5059   5.4806  -20.1314
 X9J  N32  N  NR5   0  -0.263  -13.0260   5.8339  -22.7084
 X9J  N33  N  N     0  -0.267  -14.0059   5.2953  -23.4340
 X9J  H1   H  HCR6  0   0.264  -16.6371   7.9020  -14.8368
 X9J  H2   H  HCR6  0   0.265  -14.9355   8.7763  -13.3187
 X9J  H3   H  HCH2  0   0.275  -11.6491   7.2188  -12.7719
 X9J  H4   H  HCH2  0   0.298  -11.6214   8.7060  -13.6916
 X9J  H5   H  HCH3  0   0.235  -14.2478  11.6700   -6.0393
 X9J  H6   H  HCH3  0   0.239  -15.0473  13.1953   -6.4136
 X9J  H7   H  HCH3  0   0.236  -15.9063  11.6753   -6.6489
 X9J  H8   H  HCR6  0   0.267  -17.8976   5.7760  -15.2029
 X9J  H9   H  HNR5  0   0.430  -14.1903   6.2688  -18.6701
 X9J  H10  H  HCR5  0   0.300  -12.6757   6.4016  -20.7025
 X9J  H11  H  HCR5  0   0.265  -15.9357   4.6819  -22.9344
 X9J  H12  H  HCH3  0   0.270  -11.8956   6.3031  -24.3749
 X9J  H13  H  HCH3  0   0.264  -11.3265   7.0235  -22.8615
 X9J  H14  H  HCH3  0   0.263  -11.0536   5.3003  -23.1797
 X9J  H15  H  HNH1  0   0.425  -12.7023   9.7895  -12.0098
 X9J  H16  H  HCR6  0   0.283  -13.7364   5.1986  -16.4974
 X9J  H17  H  HCH3  0   0.237  -12.3102  12.3553   -7.5931
 X9J  H18  H  HCH3  0   0.238  -12.6557  12.8595   -9.2521
 X9J  H19  H  HCH3  0   0.240  -13.1587  13.8713   -7.8976
 X9J  H20  H  HCH3  0   0.241  -15.5165  13.8690   -8.7995
 X9J  H21  H  HCH3  0   0.238  -15.0521  12.8155  -10.1358
 X9J  H22  H  HCH3  0   0.237  -16.3798  12.3532   -9.0634
 X9J  H23  H  HCR6  0   0.257  -19.5773   4.8722  -16.7322
 X9J  C8   C  CH2   0  -0.325  -12.2744   8.0380  -13.1290
 X9J  C35  C  CH3   0  -0.513  -11.7471   6.1292  -23.3136

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
 X9J  N33  N32  aromatic  1.333  0.020  1.333
 X9J  N33  C34  aromatic  1.315  0.020  1.315
 X9J  C35  N32  single    1.445  0.020  1.445
 X9J  N32  C31  aromatic  1.337  0.020  1.337
 X9J  C34  C30  aromatic  1.409  0.020  1.409
 X9J  C31  C30  aromatic  1.383  0.020  1.383
 X9J  C30  C28  single    1.440  0.020  1.440
 X9J  N27  C28  aromatic  1.311  0.020  1.311
 X9J  N27  C26  aromatic  1.365  0.020  1.365
 X9J  C28  N29  aromatic  1.362  0.020  1.362
 X9J  N29  C25  aromatic  1.367  0.020  1.367
 X9J  C26  N24  aromatic  1.325  0.020  1.325
 X9J  C26  C25  aromatic  1.410  0.020  1.410
 X9J  N24  C23  aromatic  1.326  0.020  1.326
 X9J  C25  C21  aromatic  1.390  0.020  1.390
 X9J  C23  C22  aromatic  1.395  0.020  1.395
 X9J  C21  C22  aromatic  1.394  0.020  1.394
 X9J  C21  C3   single    1.472  0.020  1.472
 X9J  C4   C3   aromatic  1.394  0.020  1.394
 X9J  C4   C5   aromatic  1.378  0.020  1.378
 X9J  C3   C2   aromatic  1.393  0.020  1.393
 X9J  F20  C5   single    1.343  0.020  1.343
 X9J  C5   C6   aromatic  1.387  0.020  1.387
 X9J  C2   C7   aromatic  1.386  0.020  1.386
 X9J  C6   C7   aromatic  1.390  0.020  1.390
 X9J  C6   C8   single    1.511  0.020  1.511
 X9J  C8   N1   single    1.441  0.020  1.441
 X9J  N1   C9   single    1.336  0.020  1.336
 X9J  C9   O11  double    1.215  0.020  1.215
 X9J  C9   C10  single    1.494  0.020  1.494
 X9J  C10  N12  aromatic  1.286  0.020  1.286
 X9J  C10  O15  aromatic  1.318  0.020  1.318
 X9J  N12  C13  aromatic  1.369  0.020  1.369
 X9J  O15  N14  aromatic  1.366  0.020  1.366
 X9J  C18  C16  single    1.534  0.020  1.534
 X9J  C13  N14  aromatic  1.299  0.020  1.299
 X9J  C13  C16  single    1.499  0.020  1.499
 X9J  C16  C17  single    1.533  0.020  1.533
 X9J  C16  C19  single    1.527  0.020  1.527
 X9J  C2   H1   single    0.930  0.020  1.080
 X9J  C7   H2   single    0.930  0.020  1.080
 X9J  C8   H3   single    0.970  0.020  1.090
 X9J  C8   H4   single    0.970  0.020  1.090
 X9J  C19  H5   single    0.970  0.020  1.090
 X9J  C19  H6   single    0.970  0.020  1.090
 X9J  C19  H7   single    0.970  0.020  1.090
 X9J  C22  H8   single    0.930  0.020  1.080
 X9J  N29  H9   single    0.860  0.020  1.020
 X9J  C31  H10  single    0.930  0.020  1.080
 X9J  C34  H11  single    0.930  0.020  1.080
 X9J  C35  H12  single    0.970  0.020  1.090
 X9J  C35  H13  single    0.970  0.020  1.090
 X9J  C35  H14  single    0.970  0.020  1.090
 X9J  N1   H15  single    0.860  0.020  1.020
 X9J  C4   H16  single    0.930  0.020  1.080
 X9J  C17  H17  single    0.970  0.020  1.090
 X9J  C17  H18  single    0.970  0.020  1.090
 X9J  C17  H19  single    0.970  0.020  1.090
 X9J  C18  H20  single    0.970  0.020  1.090
 X9J  C18  H21  single    0.970  0.020  1.090
 X9J  C18  H22  single    0.970  0.020  1.090
 X9J  C23  H23  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
 X9J  H1   C2   C7   119.38  3.000
 X9J  H1   C2   C3   119.98  3.000
 X9J  C7   C2   C3   120.62  3.000
 X9J  C4   C3   C21  120.54  3.000
 X9J  C4   C3   C2   118.74  3.000
 X9J  C21  C3   C2   120.71  3.000
 X9J  H2   C7   C6   119.52  3.000
 X9J  H2   C7   C2   119.01  3.000
 X9J  C6   C7   C2   121.46  3.000
 X9J  O11  C9   N1   125.86  3.000
 X9J  O11  C9   C10  120.70  3.000
 X9J  N1   C9   C10  113.45  3.000
 X9J  O15  C10  N12  113.33  3.000
 X9J  O15  C10  C9   117.88  3.000
 X9J  N12  C10  C9   128.78  3.000
 X9J  N14  C13  N12  112.77  3.000
 X9J  N14  C13  C16  124.30  3.000
 X9J  N12  C13  C16  122.92  3.000
 X9J  C18  C16  C17  109.61  3.000
 X9J  C17  C16  C19  109.93  3.000
 X9J  C18  C16  C19  109.87  3.000
 X9J  C19  C16  C13  110.83  3.000
 X9J  C17  C16  C13  108.55  3.000
 X9J  C18  C16  C13  108.02  3.000
 X9J  H7   C19  H6   107.77  3.000
 X9J  H7   C19  H5   108.24  3.000
 X9J  H6   C19  H5   107.79  3.000
 X9J  H7   C19  C16  111.93  3.000
 X9J  H6   C19  C16  109.19  3.000
 X9J  H5   C19  C16  111.76  3.000
 X9J  C25  C21  C22  114.19  3.000
 X9J  C22  C21  C3   122.12  3.000
 X9J  C25  C21  C3   123.69  3.000
 X9J  H8   C22  C23  118.98  3.000
 X9J  H8   C22  C21  120.05  3.000
 X9J  C23  C22  C21  120.95  3.000
 X9J  H9   N29  C28  125.99  3.000
 X9J  H9   N29  C25  126.77  3.000
 X9J  C28  N29  C25  107.23  3.000
 X9J  C28  C30  C34  126.55  3.000
 X9J  C28  C30  C31  129.42  3.000
 X9J  C34  C30  C31  104.02  3.000
 X9J  H10  C31  N32  121.69  3.000
 X9J  H10  C31  C30  131.67  3.000
 X9J  N32  C31  C30  106.63  3.000
 X9J  H11  C34  N33  120.91  3.000
 X9J  H11  C34  C30  127.94  3.000
 X9J  N33  C34  C30  111.15  3.000
 X9J  H15  N1   C9   119.25  3.000
 X9J  H15  N1   C8   118.99  3.000
 X9J  C9   N1   C8   121.72  3.000
 X9J  H16  C4   C5   119.22  3.000
 X9J  H16  C4   C3   121.57  3.000
 X9J  C5   C4   C3   119.18  3.000
 X9J  F20  C5   C6   118.45  3.000
 X9J  C6   C5   C4   123.38  3.000
 X9J  F20  C5   C4   118.17  3.000
 X9J  C5   C6   C8   120.24  3.000
 X9J  C8   C6   C7   123.13  3.000
 X9J  C5   C6   C7   116.62  3.000
 X9J  C13  N12  C10  102.58  3.000
 X9J  O15  N14  C13  104.67  3.000
 X9J  N14  O15  C10  106.65  3.000
 X9J  H19  C17  H18  107.97  3.000
 X9J  H19  C17  H17  107.88  3.000
 X9J  H18  C17  H17  108.32  3.000
 X9J  H19  C17  C16  109.46  3.000
 X9J  H18  C17  C16  111.64  3.000
 X9J  H17  C17  C16  111.43  3.000
 X9J  H22  C18  H21  108.33  3.000
 X9J  H22  C18  H20  107.93  3.000
 X9J  H21  C18  H20  107.93  3.000
 X9J  H22  C18  C16  111.35  3.000
 X9J  H21  C18  C16  111.61  3.000
 X9J  H20  C18  C16  109.56  3.000
 X9J  H23  C23  N24  116.43  3.000
 X9J  H23  C23  C22  118.97  3.000
 X9J  N24  C23  C22  124.60  3.000
 X9J  C26  N24  C23  115.30  3.000
 X9J  C26  C25  N29  104.58  3.000
 X9J  C26  C25  C21  120.89  3.000
 X9J  N29  C25  C21  134.50  3.000
 X9J  N27  C26  C25  110.19  3.000
 X9J  C25  C26  N24  124.06  3.000
 X9J  N27  C26  N24  125.75  3.000
 X9J  C28  N27  C26  105.27  3.000
 X9J  N27  C28  C30  124.13  3.000
 X9J  N27  C28  N29  112.73  3.000
 X9J  C30  C28  N29  123.15  3.000
 X9J  N33  N32  C35  120.34  3.000
 X9J  C35  N32  C31  127.02  3.000
 X9J  N33  N32  C31  112.59  3.000
 X9J  N32  N33  C34  105.61  3.000
 X9J  H4   C8   H3   106.60  3.000
 X9J  H4   C8   C6   109.71  3.000
 X9J  H3   C8   C6   110.28  3.000
 X9J  H4   C8   N1   107.13  3.000
 X9J  H3   C8   N1   109.35  3.000
 X9J  C6   C8   N1   113.50  3.000
 X9J  H14  C35  H13  109.19  3.000
 X9J  H14  C35  H12  109.23  3.000
 X9J  H13  C35  H12  109.13  3.000
 X9J  H14  C35  N32  110.88  3.000
 X9J  H13  C35  N32  109.65  3.000
 X9J  H12  C35  N32  108.73  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
 X9J  CONST_03  C5   C4   C3   C2      0.00   0.0  0
 X9J  CONST_04  C5   C6   C7   C2      0.00   0.0  0
 X9J  CONST_05  N29  C25  C21  C3      0.00   0.0  0
 X9J  CONST_06  C26  C25  C21  C3    180.00   0.0  0
 X9J  CONST_07  C23  C22  C21  C3    180.00   0.0  0
 X9J  CONST_08  C6   C5   C4   C3      0.00   0.0  0
 X9J  CONST_09  C6   C7   C2   C3      0.00   0.0  0
 X9J  CONST_10  C21  C3   C2   C7    180.00   0.0  0
 X9J  CONST_11  C4   C3   C2   C7      0.00   0.0  0
 X9J  CONST_12  C4   C5   C6   C7      0.00   0.0  0
 X9J  CONST_13  N14  C13  N12  C10     0.00   0.0  0
 X9J  CONST_14  C13  N14  O15  C10     0.00   0.0  0
 X9J  CONST_15  O15  C10  N12  C13     0.00   0.0  0
 X9J  CONST_16  C28  N29  C25  C21   180.00   0.0  0
 X9J  CONST_17  N27  C26  C25  C21   180.00   0.0  0
 X9J  CONST_18  N24  C26  C25  C21     0.00   0.0  0
 X9J  CONST_19  N24  C23  C22  C21     0.00   0.0  0
 X9J  CONST_20  C5   C4   C3   C21   180.00   0.0  0
 X9J  CONST_21  C26  N24  C23  C22     0.00   0.0  0
 X9J  CONST_22  N29  C25  C21  C22   180.00   0.0  0
 X9J  CONST_23  C26  C25  C21  C22     0.00   0.0  0
 X9J  CONST_25  C34  C30  C28  N29   180.00   0.0  0
 X9J  CONST_26  C31  C30  C28  N29     0.00   0.0  0
 X9J  CONST_27  C26  N27  C28  N29     0.00   0.0  0
 X9J  CONST_28  N27  C26  C25  N29     0.00   0.0  0
 X9J  CONST_29  N24  C26  C25  N29   180.00   0.0  0
 X9J  CONST_30  N32  N33  C34  C30     0.00   0.0  0
 X9J  CONST_31  N33  N32  C31  C30     0.00   0.0  0
 X9J  CONST_32  C26  N27  C28  C30   180.00   0.0  0
 X9J  CONST_33  C25  N29  C28  C30   180.00   0.0  0
 X9J  CONST_34  C34  N33  N32  C31     0.00   0.0  0
 X9J  CONST_35  N33  C34  C30  C31     0.00   0.0  0
 X9J  CONST_36  N27  C28  C30  C31   180.00   0.0  0
 X9J  CONST_37  N32  C31  C30  C34     0.00   0.0  0
 X9J  CONST_38  N27  C28  C30  C34     0.00   0.0  0
 X9J  CONST_40  N14  O15  C10  N12     0.00   0.0  0
 X9J  CONST_41  O15  N14  C13  N12     0.00   0.0  0
 X9J  CONST_42  N27  C26  N24  C23   180.00   0.0  0
 X9J  CONST_43  C25  C26  N24  C23     0.00   0.0  0
 X9J  CONST_44  C25  C21  C22  C23     0.00   0.0  0
 X9J  CONST_45  C28  N27  C26  N24   180.00   0.0  0
 X9J  CONST_46  N27  C28  N29  C25     0.00   0.0  0
 X9J  CONST_47  C28  N27  C26  C25     0.00   0.0  0
 X9J  CONST_48  C28  N29  C25  C26     0.00   0.0  0
 X9J  CONST_49  N33  C34  C30  C28   180.00   0.0  0
 X9J  CONST_50  N32  C31  C30  C28   180.00   0.0  0
 X9J  CONST_51  C8   C6   C7   C2    180.00   0.0  0
 X9J  CONST_52  F20  C5   C4   C3    180.00   0.0  0
 X9J  CONST_53  F20  C5   C6   C7    180.00   0.0  0
 X9J  CONST_54  C4   C5   C6   C8    180.00   0.0  0
 X9J  CONST_55  C13  N12  C10  C9    180.00   0.0  0
 X9J  CONST_56  N14  O15  C10  C9    180.00   0.0  0
 X9J  CONST_57  C16  C13  N12  C10   180.00   0.0  0
 X9J  CONST_58  O15  N14  C13  C16   180.00   0.0  0
 X9J  CONST_59  C35  N32  C31  C30   180.00   0.0  0
 X9J  CONST_60  C35  N32  N33  C34   180.00   0.0  0
 X9J  CONST_61  H16  C4   C3   C2    180.00   0.0  0
 X9J  CONST_62  H8   C22  C21  C3      0.00   0.0  0
 X9J  CONST_63  H2   C7   C2   C3    180.00   0.0  0
 X9J  CONST_64  H9   N29  C25  C21     0.00   0.0  0
 X9J  CONST_65  H23  C23  C22  C21   180.00   0.0  0
 X9J  CONST_66  H1   C2   C3   C21     0.00   0.0  0
 X9J  CONST_67  H11  C34  C30  C31   180.00   0.0  0
 X9J  CONST_68  H10  C31  C30  C34   180.00   0.0  0
 X9J  CONST_69  C10  C9   N1   C8    180.00   0.0  0
 X9J  CONST_70  H15  N1   C9   C10     0.00   0.0  0
 X9J  CONST_71  O11  C9   N1   C8      0.00   0.0  0
 X9J  Var_01    N1   C8   C6   C7     17.29  30.0  2
 X9J  Var_02    N12  C13  C16  C19  -175.70  30.0  2
 X9J  Var_03    N12  C10  C9   N1      0.16  30.0  2
 X9J  Var_04    H12  C35  N32  C31  -156.28  30.0  2
 X9J  Var_05    C6   C8   N1   C9     77.34  30.0  2
 X9J  Var_06    H20  C18  C16  C13  -177.96  30.0  3
 X9J  Var_07    H17  C17  C16  C13   -61.11  30.0  3
 X9J  Var_08    H5   C19  C16  C13    60.69  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
 X9J  plan-1  C9   0.020
 X9J  plan-1  C10  0.020
 X9J  plan-1  C13  0.020
 X9J  plan-1  C16  0.020
 X9J  plan-1  N12  0.020
 X9J  plan-1  N14  0.020
 X9J  plan-1  O15  0.020
 X9J  plan-2  C30  0.020
 X9J  plan-2  C31  0.020
 X9J  plan-2  C34  0.020
 X9J  plan-2  C28  0.020
 X9J  plan-2  N32  0.020
 X9J  plan-2  N33  0.020
 X9J  plan-2  H10  0.020
 X9J  plan-2  H11  0.020
 X9J  plan-2  C35  0.020
 X9J  plan-3  C2   0.020
 X9J  plan-3  C3   0.020
 X9J  plan-3  C7   0.020
 X9J  plan-3  C21  0.020
 X9J  plan-3  C4   0.020
 X9J  plan-3  C5   0.020
 X9J  plan-3  C6   0.020
 X9J  plan-3  F20  0.020
 X9J  plan-3  H1   0.020
 X9J  plan-3  H2   0.020
 X9J  plan-3  H16  0.020
 X9J  plan-3  C8   0.020
 X9J  plan-4  C3   0.020
 X9J  plan-4  C21  0.020
 X9J  plan-4  C22  0.020
 X9J  plan-4  N29  0.020
 X9J  plan-4  C30  0.020
 X9J  plan-4  C23  0.020
 X9J  plan-4  N24  0.020
 X9J  plan-4  C25  0.020
 X9J  plan-4  C26  0.020
 X9J  plan-4  N27  0.020
 X9J  plan-4  C28  0.020
 X9J  plan-4  H8   0.020
 X9J  plan-4  H9   0.020
 X9J  plan-4  H23  0.020
 X9J  plan-5  C9   0.020
 X9J  plan-5  C10  0.020
 X9J  plan-5  N1   0.020
 X9J  plan-5  O11  0.020
 X9J  plan-5  H15  0.020
 X9J  plan-5  C8   0.020

