# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Wed Mar  9 08:49:53 2022
#   Inital geometry file: a 170 line input string
#   Ligand name: 2-(5-carbamimidoyl-2-hydroxyphenoxy)-4-[(3R)-3-carboxypiperidin-1-yl]-3,5-difluoro-6-[3-(1-methyl-1H-imidazol-2-yl)phenoxy]pyridinium
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: Cn1ccnc1c2cccc(Oc3[nH+]c(Oc4cc(ccc4O)C(N)=N)c(F)c(N5CCC[C@H](C5)C(O)=O)c3F)c2
#
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
 974  974  2-(5-carbamimidoyl-2-hydroxyphenoxy)-4-[(3R)-3-carboxypiperidin-1-yl]-3,5-difluoro-6-[3-(1-methyl-1H-imidazol-2-yl)phenoxy]pyridinium  ligand  67  41  .  2022-03-11  2022-03-11
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_974
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
 974  O1    O  O2     0  -0.465  11.3748  36.4142  12.0010
 974  C11   C  CR6    0   0.199  12.3294  36.0711  11.0563
 974  C12   C  CR16   0  -0.331  11.9421  35.8907   9.7470
 974  C13   C  CR6    0  -0.010  12.8724  35.4639   8.8030
 974  C14   C  CR16   0  -0.262  14.1841  35.2389   9.2140
 974  C15   C  CR16   0  -0.361  14.5694  35.4343  10.5298
 974  C16   C  CR6    0   0.339  13.6418  35.8469  11.4791
 974  O11   O  OH1    0  -0.605  13.9139  36.0579  12.7697
 974  C17   C  C      0   0.338  12.4543  35.2808   7.3859
 974  N11   N  N      0  -0.640  11.5674  35.9837   6.7930
 974  N12   N  NH2    0  -0.806  13.1324  34.3083   6.7131
 974  C1    C  CR6    0   0.351  10.7618  37.7876  13.7740
 974  F1    F  F      0  -0.284  10.0183  36.7726  14.2110
 974  C2    C  CR6    0   0.262  10.7574  39.0277  14.4516
 974  C3    C  CR6    0   0.357  11.5377  40.0336  13.8193
 974  F2    F  F      0  -0.280  11.7267  41.2067  14.4205
 974  C4    C  CR6    0   0.469  12.1885  39.8230  12.6397
 974  N5    N  NR16   1  -0.709  12.1331  38.6070  12.0555
 974  C6    C  CR6    0   0.552  11.4557  37.5865  12.6103
 974  N31   N  NT     0  -0.481  10.1022  39.2328  15.5956
 974  C32   C  CH2    0  -0.308   9.9586  38.2061  16.6341
 974  C33   C  CH1    0  -0.397  10.5677  38.7056  17.9422
 974  C34   C  CH2    0  -0.435   9.9653  40.0441  18.3591
 974  C35   C  CH2    0  -0.435  10.0754  41.0705  17.2394
 974  C36   C  CH2    0  -0.332   9.4907  40.5125  15.9549
 974  C37   C  C      0   0.446  10.4572  37.6444  19.0604
 974  O31   O  OC    -1  -0.600  10.0883  36.5000  18.7290
 974  O32   O  O      0  -0.607  10.7664  38.0215  20.2065
 974  C21   C  CR6    0   0.367  12.5288  41.9912  11.8090
 974  C22   C  CR16   0  -0.318  11.2222  42.2414  11.4246
 974  C23   C  CR16   0  -0.235  10.8560  43.5551  11.1763
 974  C24   C  CR16   0  -0.294  11.7778  44.5849  11.2881
 974  C25   C  CR6    0   0.046  13.0981  44.3114  11.6448
 974  C26   C  CR16   0  -0.353  13.4677  42.9950  11.9226
 974  C27   C  CR5    0   0.434  14.1123  45.3568  11.7912
 974  N21   N  NR5    0  -0.446  14.2195  46.4632  11.0105
 974  C30   C  CH3    0  -0.548  13.4334  46.8316   9.8505
 974  N22   N  N      0  -0.450  15.0583  45.3262  12.7040
 974  C28   C  CR15   0  -0.107  15.2920  47.1708  11.4701
 974  C29   C  CR15   0  -0.221  15.7952  46.4525  12.5169
 974  H12   H  HCR6   0   0.293  10.9068  36.0594   9.4768
 974  H14   H  HCR6   0   0.279  14.9305  34.9215   8.4979
 974  H15   H  HCR6   0   0.296  15.5975  35.2601  10.8231
 974  HO11  H  HOH1   0   0.493  14.8503  35.9130  12.9542
 974  HN11  H  H      0   0.335  11.2385  36.7353   7.3876
 974  H121  H  HNH2   0   0.386  12.7887  34.0888   5.7916
 974  H122  H  HNH2   0   0.394  13.4576  33.5090   7.2313
 974  HN5   H  HNR6   0   0.472  12.5942  38.4883  11.1563
 974  H321  H  HCH2   0   0.241   8.8973  37.9768  16.7636
 974  H322  H  HCH2   0   0.270  10.4668  37.2975  16.3362
 974  H33   H  HCH1   0   0.237  11.6393  38.8658  17.7572
 974  H341  H  HCH2   0   0.214   8.9090  39.9035  18.6160
 974  H342  H  HCH2   0   0.239  10.4614  40.4061  19.2588
 974  H351  H  HCH2   0   0.243   9.5396  41.9856  17.5004
 974  H352  H  HCH2   0   0.229  11.1212  41.3452  17.0802
 974  H361  H  HCH2   0   0.274   9.5512  41.2139  15.1288
 974  H362  H  HCH2   0   0.265   8.4244  40.3074  16.1000
 974  H22   H  HCR6   0   0.296  10.4977  41.4444  11.3122
 974  H23   H  HCR6   0   0.277   9.8362  43.7776  10.8939
 974  H24   H  HCR6   0   0.269  11.4491  45.6004  11.1188
 974  H26   H  HCR6   0   0.278  14.4829  42.7614  12.2156
 974  H301  H  HCH3   0   0.277  14.0358  47.4668   9.2069
 974  H302  H  HCH3   0   0.270  13.1510  45.9454   9.2877
 974  H303  H  HCH3   0   0.264  12.5356  47.3777  10.1347
 974  H28   H  HCR5   0   0.291  15.6004  48.0965  11.0138
 974  H29   H  HCR5   0   0.252  16.6446  46.6916  13.1379
 974  O2    O  O2     0  -0.476  12.9802  40.6973  12.0325

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
 974  O1   C11   single    1.386  0.020  1.386
 974  O1   C6    single    1.324  0.020  1.324
 974  C11  C12   aromatic  1.377  0.020  1.377
 974  C11  C16   aromatic  1.397  0.020  1.397
 974  C12  C13   aromatic  1.392  0.020  1.392
 974  C12  H12   single    0.930  0.020  1.080
 974  C13  C14   aromatic  1.393  0.020  1.393
 974  C13  C17   single    1.489  0.020  1.489
 974  C14  C15   aromatic  1.385  0.020  1.385
 974  C14  H14   single    0.930  0.020  1.080
 974  C15  C16   aromatic  1.390  0.020  1.390
 974  C15  H15   single    0.930  0.020  1.080
 974  C16  O11   single    1.336  0.020  1.336
 974  O11  HO11  single    0.850  0.020  0.980
 974  C17  N11   double    1.278  0.020  1.278
 974  C17  N12   single    1.363  0.020  1.363
 974  N11  HN11  single    0.890  0.020  1.040
 974  N12  H121  single    0.890  0.020  1.040
 974  N12  H122  single    0.890  0.020  1.040
 974  C1   F1    single    1.332  0.020  1.332
 974  C1   C2    aromatic  1.413  0.020  1.413
 974  C1   C6    aromatic  1.370  0.020  1.370
 974  C2   C3    aromatic  1.421  0.020  1.421
 974  C2   N31   single    1.334  0.020  1.334
 974  C3   F2    single    1.332  0.020  1.332
 974  C3   C4    aromatic  1.364  0.020  1.364
 974  C4   N5    aromatic  1.350  0.020  1.350
 974  C4   O2    single    1.327  0.020  1.327
 974  N5   C6    aromatic  1.345  0.020  1.345
 974  N5   HN5   single    0.860  0.020  1.020
 974  N31  C32   single    1.467  0.020  1.467
 974  N31  C36   single    1.463  0.020  1.463
 974  C32  C33   single    1.527  0.020  1.527
 974  C32  H321  single    0.970  0.020  1.090
 974  C32  H322  single    0.970  0.020  1.090
 974  C33  C34   single    1.526  0.020  1.526
 974  C33  C37   single    1.546  0.020  1.546
 974  C33  H33   single    0.970  0.020  1.090
 974  C34  C35   single    1.523  0.020  1.523
 974  C34  H341  single    0.970  0.020  1.090
 974  C34  H342  single    0.970  0.020  1.090
 974  C35  C36   single    1.518  0.020  1.518
 974  C35  H351  single    0.970  0.020  1.090
 974  C35  H352  single    0.970  0.020  1.090
 974  C36  H361  single    0.970  0.020  1.090
 974  C36  H362  single    0.970  0.020  1.090
 974  C37  O31   deloc     1.247  0.020  1.247
 974  C37  O32   deloc     1.246  0.020  1.246
 974  O2   C21   single    1.389  0.020  1.389
 974  C21  C22   aromatic  1.385  0.020  1.385
 974  C21  C26   aromatic  1.379  0.020  1.379
 974  C22  C23   aromatic  1.386  0.020  1.386
 974  C22  H22   single    0.930  0.020  1.080
 974  C23  C24   aromatic  1.387  0.020  1.387
 974  C23  H23   single    0.930  0.020  1.080
 974  C24  C25   aromatic  1.395  0.020  1.395
 974  C24  H24   single    0.930  0.020  1.080
 974  C25  C26   aromatic  1.395  0.020  1.395
 974  C25  C27   single    1.464  0.020  1.464
 974  C26  H26   single    0.930  0.020  1.080
 974  C27  N21   aromatic  1.358  0.020  1.358
 974  C27  N22   aromatic  1.315  0.020  1.315
 974  N21  C30   single    1.449  0.020  1.449
 974  N21  C28   aromatic  1.365  0.020  1.365
 974  C30  H301  single    0.970  0.020  1.090
 974  C30  H302  single    0.970  0.020  1.090
 974  C30  H303  single    0.970  0.020  1.090
 974  N22  C29   aromatic  1.359  0.020  1.359
 974  C28  C29   aromatic  1.366  0.020  1.366
 974  C28  H28   single    0.930  0.020  1.080
 974  C29  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
 974  C6    O1   C11   119.40  3.000
 974  C16   C11  C12   122.06  3.000
 974  C16   C11  O1    118.72  3.000
 974  C12   C11  O1    119.12  3.000
 974  H12   C12  C13   121.14  3.000
 974  H12   C12  C11   119.04  3.000
 974  C13   C12  C11   119.79  3.000
 974  C17   C13  C14   121.70  3.000
 974  C17   C13  C12   119.70  3.000
 974  C14   C13  C12   118.60  3.000
 974  H14   C14  C15   118.57  3.000
 974  H14   C14  C13   120.12  3.000
 974  C15   C14  C13   121.30  3.000
 974  H15   C15  C16   119.75  3.000
 974  H15   C15  C14   119.91  3.000
 974  C16   C15  C14   120.34  3.000
 974  O11   C16  C15   124.81  3.000
 974  O11   C16  C11   117.28  3.000
 974  C15   C16  C11   117.90  3.000
 974  HO11  O11  C16   111.01  3.000
 974  N12   C17  N11   120.59  3.000
 974  N12   C17  C13   114.70  3.000
 974  N11   C17  C13   124.68  3.000
 974  HN11  N11  C17   111.18  3.000
 974  H122  N12  H121  114.07  3.000
 974  H122  N12  C17   118.24  3.000
 974  H121  N12  C17   115.91  3.000
 974  C6    C1   C2    122.53  3.000
 974  C6    C1   F1    116.72  3.000
 974  C2    C1   F1    120.65  3.000
 974  N31   C2   C3    122.83  3.000
 974  N31   C2   C1    123.20  3.000
 974  C3    C2   C1    113.96  3.000
 974  C4    C3   F2    117.31  3.000
 974  C4    C3   C2    122.51  3.000
 974  F2    C3   C2    120.04  3.000
 974  O2    C4   N5    114.84  3.000
 974  O2    C4   C3    125.38  3.000
 974  N5    C4   C3    119.59  3.000
 974  HN5   N5   C6    120.29  3.000
 974  HN5   N5   C4    117.96  3.000
 974  C6    N5   C4    121.72  3.000
 974  N5    C6   C1    119.62  3.000
 974  N5    C6   O1    120.87  3.000
 974  C1    C6   O1    119.35  3.000
 974  C36   N31  C32   113.41  3.000
 974  C36   N31  C2    123.38  3.000
 974  C32   N31  C2    123.18  3.000
 974  H322  C32  H321  108.19  3.000
 974  H322  C32  C33   108.84  3.000
 974  H321  C32  C33   110.75  3.000
 974  H322  C32  N31   110.28  3.000
 974  H321  C32  N31   108.99  3.000
 974  C33   C32  N31   109.77  3.000
 974  H33   C33  C37   106.95  3.000
 974  H33   C33  C34   107.64  3.000
 974  C37   C33  C34   112.11  3.000
 974  H33   C33  C32   106.99  3.000
 974  C37   C33  C32   111.51  3.000
 974  C34   C33  C32   111.32  3.000
 974  H342  C34  H341  106.74  3.000
 974  H342  C34  C35   110.51  3.000
 974  H341  C34  C35   109.17  3.000
 974  H342  C34  C33   109.72  3.000
 974  H341  C34  C33   109.38  3.000
 974  C35   C34  C33   111.21  3.000
 974  H352  C35  H351  107.08  3.000
 974  H352  C35  C36   109.75  3.000
 974  H351  C35  C36   108.74  3.000
 974  H352  C35  C34   110.22  3.000
 974  H351  C35  C34   110.70  3.000
 974  C36   C35  C34   110.28  3.000
 974  H362  C36  H361  106.03  3.000
 974  H362  C36  C35   109.37  3.000
 974  H361  C36  C35   112.65  3.000
 974  H362  C36  N31   106.00  3.000
 974  H361  C36  N31   110.80  3.000
 974  C35   C36  N31   111.61  3.000
 974  O32   C37  O31   126.56  3.000
 974  O32   C37  C33   116.11  3.000
 974  O31   C37  C33   117.32  3.000
 974  C26   C21  C22   122.26  3.000
 974  C26   C21  O2    116.34  3.000
 974  C22   C21  O2    121.31  3.000
 974  H22   C22  C23   120.14  3.000
 974  H22   C22  C21   121.81  3.000
 974  C23   C22  C21   118.04  3.000
 974  H23   C23  C24   119.68  3.000
 974  H23   C23  C22   119.40  3.000
 974  C24   C23  C22   120.92  3.000
 974  H24   C24  C25   120.82  3.000
 974  H24   C24  C23   118.88  3.000
 974  C25   C24  C23   120.28  3.000
 974  C27   C25  C26   118.06  3.000
 974  C27   C25  C24   122.78  3.000
 974  C26   C25  C24   119.13  3.000
 974  H26   C26  C25   120.40  3.000
 974  H26   C26  C21   120.26  3.000
 974  C25   C26  C21   119.34  3.000
 974  N22   C27  N21   111.17  3.000
 974  N22   C27  C25   123.46  3.000
 974  N21   C27  C25   125.37  3.000
 974  C28   N21  C30   124.35  3.000
 974  C28   N21  C27   106.90  3.000
 974  C30   N21  C27   128.64  3.000
 974  H303  C30  H302  109.25  3.000
 974  H303  C30  H301  108.58  3.000
 974  H302  C30  H301  108.29  3.000
 974  H303  C30  N21   111.47  3.000
 974  H302  C30  N21   110.37  3.000
 974  H301  C30  N21   108.79  3.000
 974  C29   N22  C27   105.98  3.000
 974  H28   C28  C29   132.16  3.000
 974  H28   C28  N21   121.87  3.000
 974  C29   C28  N21   105.97  3.000
 974  H29   C29  C28   127.93  3.000
 974  H29   C29  N22   122.09  3.000
 974  C28   C29  N22   109.98  3.000
 974  C21   O2   C4    119.60  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
 974  CONST_01  C14   C13  C12  C11     0.00   0.0  0
 974  CONST_02  C14   C15  C16  C11     0.00   0.0  0
 974  CONST_03  C15   C16  C11  C12     0.00   0.0  0
 974  CONST_04  C15   C14  C13  C12     0.00   0.0  0
 974  CONST_05  C16   C11  C12  C13     0.00   0.0  0
 974  CONST_06  C16   C15  C14  C13     0.00   0.0  0
 974  CONST_07  C4    C3   C2   C1      0.00   0.0  0
 974  CONST_08  C4    N5   C6   C1      0.00   0.0  0
 974  CONST_09  N5    C6   C1   C2      0.00   0.0  0
 974  CONST_10  N5    C4   C3   C2      0.00   0.0  0
 974  CONST_11  C6    C1   C2   C3      0.00   0.0  0
 974  CONST_12  C6    N5   C4   C3      0.00   0.0  0
 974  CONST_13  C24   C23  C22  C21     0.00   0.0  0
 974  CONST_14  C24   C25  C26  C21     0.00   0.0  0
 974  CONST_15  C27   C25  C26  C21   180.00   0.0  0
 974  CONST_16  C25   C26  C21  C22     0.00   0.0  0
 974  CONST_17  C25   C24  C23  C22     0.00   0.0  0
 974  CONST_18  C26   C21  C22  C23     0.00   0.0  0
 974  CONST_19  C26   C25  C24  C23     0.00   0.0  0
 974  CONST_20  C27   C25  C24  C23   180.00   0.0  0
 974  CONST_23  C28   N21  C27  C25   180.00   0.0  0
 974  CONST_24  C29   N22  C27  C25   180.00   0.0  0
 974  CONST_27  C29   C28  N21  C27     0.00   0.0  0
 974  CONST_28  C28   C29  N22  C27     0.00   0.0  0
 974  CONST_29  C29   N22  C27  N21     0.00   0.0  0
 974  CONST_30  N22   C29  C28  N21     0.00   0.0  0
 974  CONST_31  C28   N21  C27  N22     0.00   0.0  0
 974  CONST_32  N31   C2   C3   C4    180.00   0.0  0
 974  CONST_33  N31   C2   C1   C6    180.00   0.0  0
 974  CONST_34  C13   C12  C11  O1    180.00   0.0  0
 974  CONST_35  C15   C16  C11  O1    180.00   0.0  0
 974  CONST_36  C2    C1   C6   O1    180.00   0.0  0
 974  CONST_37  C4    N5   C6   O1    180.00   0.0  0
 974  CONST_38  C17   C13  C12  C11   180.00   0.0  0
 974  CONST_39  O11   C16  C11  C12   180.00   0.0  0
 974  CONST_40  O11   C16  C15  C14   180.00   0.0  0
 974  CONST_41  C17   C13  C14  C15   180.00   0.0  0
 974  CONST_42  F2    C3   C2   C1    180.00   0.0  0
 974  CONST_43  C3    C2   C1   F1    180.00   0.0  0
 974  CONST_44  N31   C2   C1   F1      0.00   0.0  0
 974  CONST_45  N5    C6   C1   F1    180.00   0.0  0
 974  CONST_46  O2    C4   C3   C2    180.00   0.0  0
 974  CONST_47  N31   C2   C3   F2      0.00   0.0  0
 974  CONST_48  N5    C4   C3   F2    180.00   0.0  0
 974  CONST_49  O2    C4   N5   C6    180.00   0.0  0
 974  CONST_50  C23   C22  C21  O2    180.00   0.0  0
 974  CONST_51  C25   C26  C21  O2    180.00   0.0  0
 974  CONST_52  C30   N21  C27  C25     0.00   0.0  0
 974  CONST_53  N22   C27  N21  C30   180.00   0.0  0
 974  CONST_54  C29   C28  N21  C30   180.00   0.0  0
 974  CONST_55  H15   C15  C16  C11   180.00   0.0  0
 974  CONST_56  H14   C14  C13  C12   180.00   0.0  0
 974  CONST_57  H12   C12  C13  C14   180.00   0.0  0
 974  CONST_58  HN5   N5   C6   C1    180.00   0.0  0
 974  CONST_59  H23   C23  C22  C21   180.00   0.0  0
 974  CONST_60  H26   C26  C21  C22   180.00   0.0  0
 974  CONST_61  H24   C24  C23  C22   180.00   0.0  0
 974  CONST_62  H22   C22  C23  C24   180.00   0.0  0
 974  CONST_63  H28   C28  N21  C27   180.00   0.0  0
 974  CONST_64  H29   C29  N22  C27   180.00   0.0  0
 974  CONST_65  HN11  N11  C17  C13     0.00   0.0  0
 974  CONST_66  H121  N12  C17  C13   180.00   0.0  0
 974  Var_01    C32   N31  C2   C1     34.94  30.0  2
 974  Var_02    C33   C32  N31  C2    120.85  30.0  1
 974  Var_03    C35   C36  N31  C2   -120.19  30.0  1
 974  Var_04    C34   C35  C36  N31   -54.50  30.0  1
 974  Var_05    C36   C35  C34  C33    52.93  30.0  1
 974  Var_06    C1    C6   O1   C11  -162.34  30.0  2
 974  Var_07    C22   C21  O2   C4    -39.44  30.0  2
 974  Var_08    N11   C17  C13  C12    32.91  30.0  2
 974  Var_09    H301  C30  N21  C27  -153.07  30.0  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
 974  chir_01  C33  C32  C34  C37  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
 974  plan-1  C25   0.020
 974  plan-1  C27   0.020
 974  plan-1  N21   0.020
 974  plan-1  C30   0.020
 974  plan-1  N22   0.020
 974  plan-1  C28   0.020
 974  plan-1  C29   0.020
 974  plan-1  H28   0.020
 974  plan-1  H29   0.020
 974  plan-2  O1    0.020
 974  plan-2  C11   0.020
 974  plan-2  C12   0.020
 974  plan-2  C13   0.020
 974  plan-2  C14   0.020
 974  plan-2  C15   0.020
 974  plan-2  C16   0.020
 974  plan-2  O11   0.020
 974  plan-2  C17   0.020
 974  plan-2  H12   0.020
 974  plan-2  H14   0.020
 974  plan-2  H15   0.020
 974  plan-3  O1    0.020
 974  plan-3  C1    0.020
 974  plan-3  F1    0.020
 974  plan-3  C2    0.020
 974  plan-3  C3    0.020
 974  plan-3  F2    0.020
 974  plan-3  C4    0.020
 974  plan-3  N5    0.020
 974  plan-3  C6    0.020
 974  plan-3  N31   0.020
 974  plan-3  HN5   0.020
 974  plan-3  O2    0.020
 974  plan-4  C21   0.020
 974  plan-4  C22   0.020
 974  plan-4  C23   0.020
 974  plan-4  C24   0.020
 974  plan-4  C25   0.020
 974  plan-4  C26   0.020
 974  plan-4  C27   0.020
 974  plan-4  H22   0.020
 974  plan-4  H23   0.020
 974  plan-4  H24   0.020
 974  plan-4  H26   0.020
 974  plan-4  O2    0.020
 974  plan-5  C33   0.020
 974  plan-5  C37   0.020
 974  plan-5  O31   0.020
 974  plan-5  O32   0.020
 974  plan-6  C13   0.020
 974  plan-6  C17   0.020
 974  plan-6  N11   0.020
 974  plan-6  N12   0.020
 974  plan-6  HN11  0.020
 974  plan-6  H121  0.020
 974  plan-6  H122  0.020

