# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Wed Apr  8 08:07:03 2020
#   Inital geometry file: a 168 line input string
#   Ligand name: N-{2-benzyl-4-[(methylsulfonyl)carbamoyl]phenyl}-6-(cyclohexylmethyl)pyridine-2-carboxamide
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: C[S](=O)(=O)NC(=O)c1ccc(NC(=O)c2cccc(CC3CCCCC3)n2)c(Cc4ccccc4)c1
#
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
 24Q  24Q  N-{2-benzyl-4-[(methylsulfonyl)carbamoyl]phenyl}-6-(cyclohexylmethyl)pyridine-2-carboxamide  ligand  67  36  .  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_24Q
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
 24Q  C10   C  CR16  0  -0.140  -3.9551  -2.2725   1.2907
 24Q  C17   C  CR6   0   0.330   1.1462  -0.1663   0.3235
 24Q  C20   C  CR16  0  -0.293   2.9167   1.4129  -0.0887
 24Q  C21   C  CR6   0  -0.024   3.8549   0.5201   0.4158
 24Q  C22   C  CR16  0  -0.333   3.4152  -0.7155   0.8867
 24Q  C24   C  CR6   0   0.044   1.0916  -3.3597   0.3402
 24Q  C26   C  CR16  0  -0.269   1.6459  -3.4336  -0.9366
 24Q  C28   C  CR16  0  -0.234  -0.5144  -5.0533  -0.2993
 24Q  C01   C  CH2   0  -0.433  -8.6763   2.5845  -0.1124
 24Q  C02   C  CH2   0  -0.418  -7.9544   1.4780  -0.8752
 24Q  C03   C  CH1   0  -0.232  -6.6319   1.0955  -0.2097
 24Q  C04   C  CH2   0  -0.415  -5.7491   2.3324  -0.0438
 24Q  C05   C  CH2   0  -0.430  -6.4662   3.4409   0.7207
 24Q  C06   C  CH2   0  -0.429  -7.7896   3.8128   0.0607
 24Q  C07   C  CH2   0  -0.491  -5.9364  -0.0219  -1.0044
 24Q  C08   C  CR6   0   0.250  -4.7968  -0.6398  -0.2514
 24Q  C09   C  CR16  0  -0.329  -5.0086  -1.7570   0.5619
 24Q  C11   C  CR16  0  -0.321  -2.7112  -1.6631   1.1936
 24Q  C12   C  CR6   0   0.101  -2.5915  -0.5629   0.3575
 24Q  N13   N  N     0  -0.416  -3.6038  -0.0665  -0.3439
 24Q  C14   C  C     0   0.509  -1.3086   0.2110   0.2421
 24Q  O15   O  O     0  -0.433  -1.3097   1.4196   0.1450
 24Q  N16   N  NH1   0  -0.753  -0.1906  -0.5654   0.2786
 24Q  C18   C  CR6   0   0.093   2.0815  -1.0788   0.8489
 24Q  C19   C  CR16  0  -0.284   1.5751   1.0780  -0.1359
 24Q  C23   C  CH2   0  -0.581   1.6555  -2.4207   1.3849
 24Q  C25   C  CR16  0  -0.238   1.1292  -4.3082  -1.8815
 24Q  C27   C  CR16  0  -0.313   0.0071  -4.1796   0.6463
 24Q  C29   C  CR16  0  -0.266   0.0464  -5.1201  -1.5666
 24Q  C30   C  C     0   0.582   5.3013   0.8280   0.5101
 24Q  O31   O  O     0  -0.434   6.0536   0.2421   1.2596
 24Q  N32   N  NC1   0  -0.844   5.7536   1.8192  -0.3287
 24Q  S33   S  S     0   1.359   7.3083   2.4556  -0.2792
 24Q  O34   O  OS    0  -0.654   7.2880   3.5049  -1.2820
 24Q  O35   O  OS    0  -0.640   7.6400   2.7825   1.0923
 24Q  C36   C  CH3   0  -0.794   8.3474   1.1358  -0.8382
 24Q  H101  H  HCR6  0   0.280  -4.0939  -3.1309   1.9340
 24Q  H201  H  HCR6  0   0.268   3.2021   2.3955  -0.4409
 24Q  H221  H  HCR6  0   0.266   4.1322  -1.4166   1.2950
 24Q  H261  H  HCR6  0   0.254   2.4868  -2.8018  -1.1979
 24Q  H281  H  HCR6  0   0.260  -1.3607  -5.6778  -0.0446
 24Q  H011  H  HCH2  0   0.226  -9.6017   2.8523  -0.6287
 24Q  H012  H  HCH2  0   0.208  -8.9698   2.2088   0.8738
 24Q  H021  H  HCH2  0   0.225  -8.5966   0.5961  -0.9540
 24Q  H022  H  HCH2  0   0.208  -7.7555   1.8121  -1.9010
 24Q  H031  H  HCH1  0   0.219  -6.8632   0.7019   0.7904
 24Q  H041  H  HCH2  0   0.237  -4.8152   2.0750   0.4599
 24Q  H042  H  HCH2  0   0.202  -5.4666   2.6979  -1.0386
 24Q  H051  H  HCH2  0   0.207  -6.6547   3.1057   1.7467
 24Q  H052  H  HCH2  0   0.225  -5.8195   4.3185   0.7967
 24Q  H061  H  HCH2  0   0.207  -7.5922   4.2581  -0.9211
 24Q  H062  H  HCH2  0   0.225  -8.3071   4.5741   0.6498
 24Q  H071  H  HCH2  0   0.246  -6.6714  -0.7973  -1.2351
 24Q  H072  H  HCH2  0   0.242  -5.5753   0.3800  -1.9549
 24Q  H091  H  HCR6  0   0.271  -5.9918  -2.2055   0.6190
 24Q  H111  H  HCR6  0   0.270  -1.8797  -2.0249   1.7838
 24Q  H161  H  HNH1  0   0.423  -0.3448  -1.5630   0.2515
 24Q  H191  H  HCR6  0   0.288   0.8736   1.7906  -0.5367
 24Q  H231  H  HCH2  0   0.275   0.9169  -2.2865   2.1813
 24Q  H232  H  HCH2  0   0.295   2.5182  -2.8929   1.8607
 24Q  H251  H  HCR6  0   0.260   1.5710  -4.3530  -2.8685
 24Q  H271  H  HCR6  0   0.262  -0.4318  -4.1373   1.6371
 24Q  H291  H  HCR6  0   0.259  -0.3597  -5.7976  -2.3061
 24Q  H1    H  HNC1  0   0.449   5.1709   2.1855  -1.0711
 24Q  H361  H  HCH3  0   0.302   8.0140   0.8146  -1.8217
 24Q  H362  H  HCH3  0   0.315   9.3589   1.5355  -0.8983
 24Q  H363  H  HCH3  0   0.301   8.3142   0.3144  -0.1284

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
 24Q  C10  C09   aromatic  1.381  0.020  1.381
 24Q  C10  C11   aromatic  1.389  0.020  1.389
 24Q  C17  N16   single    1.396  0.020  1.396
 24Q  C17  C18   aromatic  1.408  0.020  1.408
 24Q  C17  C19   aromatic  1.394  0.020  1.394
 24Q  C20  C21   aromatic  1.390  0.020  1.390
 24Q  C20  C19   aromatic  1.384  0.020  1.384
 24Q  C21  C22   aromatic  1.394  0.020  1.394
 24Q  C21  C30   single    1.482  0.020  1.482
 24Q  C22  C18   aromatic  1.383  0.020  1.383
 24Q  C24  C26   aromatic  1.394  0.020  1.394
 24Q  C24  C23   single    1.514  0.020  1.514
 24Q  C24  C27   aromatic  1.394  0.020  1.394
 24Q  C26  C25   aromatic  1.387  0.020  1.387
 24Q  C28  C27   aromatic  1.389  0.020  1.389
 24Q  C28  C29   aromatic  1.387  0.020  1.387
 24Q  C01  C02   single    1.526  0.020  1.526
 24Q  C01  C06   single    1.525  0.020  1.525
 24Q  C02  C03   single    1.529  0.020  1.529
 24Q  C03  C04   single    1.529  0.020  1.529
 24Q  C03  C07   single    1.538  0.020  1.538
 24Q  C04  C05   single    1.526  0.020  1.526
 24Q  C05  C06   single    1.525  0.020  1.525
 24Q  C07  C08   single    1.499  0.020  1.499
 24Q  C08  C09   aromatic  1.398  0.020  1.398
 24Q  C08  N13   aromatic  1.327  0.020  1.327
 24Q  C11  C12   aromatic  1.387  0.020  1.387
 24Q  C12  N13   aromatic  1.328  0.020  1.328
 24Q  C12  C14   single    1.503  0.020  1.503
 24Q  C14  O15   double    1.212  0.020  1.212
 24Q  C14  N16   single    1.362  0.020  1.362
 24Q  C18  C23   single    1.506  0.020  1.506
 24Q  C25  C29   aromatic  1.390  0.020  1.390
 24Q  C30  O31   double    1.213  0.020  1.213
 24Q  C30  N32   single    1.375  0.020  1.375
 24Q  N32  S33   single    1.681  0.020  1.681
 24Q  S33  O34   double    1.452  0.020  1.452
 24Q  S33  O35   double    1.448  0.020  1.448
 24Q  S33  C36   single    1.770  0.020  1.770
 24Q  C10  H101  single    0.930  0.020  1.080
 24Q  C20  H201  single    0.930  0.020  1.080
 24Q  C22  H221  single    0.930  0.020  1.080
 24Q  C26  H261  single    0.930  0.020  1.080
 24Q  C28  H281  single    0.930  0.020  1.080
 24Q  C01  H011  single    0.970  0.020  1.090
 24Q  C01  H012  single    0.970  0.020  1.090
 24Q  C02  H021  single    0.970  0.020  1.090
 24Q  C02  H022  single    0.970  0.020  1.090
 24Q  C03  H031  single    0.970  0.020  1.090
 24Q  C04  H041  single    0.970  0.020  1.090
 24Q  C04  H042  single    0.970  0.020  1.090
 24Q  C05  H051  single    0.970  0.020  1.090
 24Q  C05  H052  single    0.970  0.020  1.090
 24Q  C06  H061  single    0.970  0.020  1.090
 24Q  C06  H062  single    0.970  0.020  1.090
 24Q  C07  H071  single    0.970  0.020  1.090
 24Q  C07  H072  single    0.970  0.020  1.090
 24Q  C09  H091  single    0.930  0.020  1.080
 24Q  C11  H111  single    0.930  0.020  1.080
 24Q  N16  H161  single    0.860  0.020  1.020
 24Q  C19  H191  single    0.930  0.020  1.080
 24Q  C23  H231  single    0.970  0.020  1.090
 24Q  C23  H232  single    0.970  0.020  1.090
 24Q  C25  H251  single    0.930  0.020  1.080
 24Q  C27  H271  single    0.930  0.020  1.080
 24Q  C29  H291  single    0.930  0.020  1.080
 24Q  N32  H1    single    0.860  0.020  1.020
 24Q  C36  H361  single    0.970  0.020  1.090
 24Q  C36  H362  single    0.970  0.020  1.090
 24Q  C36  H363  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
 24Q  H101  C10  C11   120.32  3.000
 24Q  H101  C10  C09   120.81  3.000
 24Q  C11   C10  C09   118.86  3.000
 24Q  C19   C17  C18   119.80  3.000
 24Q  C19   C17  N16   122.63  3.000
 24Q  C18   C17  N16   117.56  3.000
 24Q  H201  C20  C19   117.67  3.000
 24Q  H201  C20  C21   121.56  3.000
 24Q  C19   C20  C21   120.76  3.000
 24Q  C30   C21  C22   118.08  3.000
 24Q  C30   C21  C20   123.27  3.000
 24Q  C22   C21  C20   118.64  3.000
 24Q  H221  C22  C18   118.61  3.000
 24Q  H221  C22  C21   119.52  3.000
 24Q  C18   C22  C21   121.87  3.000
 24Q  C27   C24  C23   120.22  3.000
 24Q  C27   C24  C26   118.65  3.000
 24Q  C23   C24  C26   121.13  3.000
 24Q  H261  C26  C25   119.48  3.000
 24Q  H261  C26  C24   119.90  3.000
 24Q  C25   C26  C24   120.61  3.000
 24Q  H281  C28  C29   120.22  3.000
 24Q  H281  C28  C27   119.76  3.000
 24Q  C29   C28  C27   120.02  3.000
 24Q  H012  C01  H011  106.41  3.000
 24Q  H012  C01  C06   109.26  3.000
 24Q  H011  C01  C06   110.40  3.000
 24Q  H012  C01  C02   109.16  3.000
 24Q  H011  C01  C02   110.01  3.000
 24Q  C06   C01  C02   111.46  3.000
 24Q  H022  C02  H021  106.54  3.000
 24Q  H022  C02  C03   109.05  3.000
 24Q  H021  C02  C03   109.72  3.000
 24Q  H022  C02  C01   109.42  3.000
 24Q  H021  C02  C01   110.06  3.000
 24Q  C03   C02  C01   111.90  3.000
 24Q  H031  C03  C07   107.77  3.000
 24Q  H031  C03  C04   108.21  3.000
 24Q  C07   C03  C04   112.51  3.000
 24Q  H031  C03  C02   107.67  3.000
 24Q  C07   C03  C02   110.37  3.000
 24Q  C04   C03  C02   110.14  3.000
 24Q  H042  C04  H041  106.06  3.000
 24Q  H042  C04  C05   109.48  3.000
 24Q  H041  C04  C05   110.01  3.000
 24Q  H042  C04  C03   108.66  3.000
 24Q  H041  C04  C03   110.69  3.000
 24Q  C05   C04  C03   111.77  3.000
 24Q  H052  C05  H051  106.40  3.000
 24Q  H052  C05  C06   110.35  3.000
 24Q  H051  C05  C06   109.30  3.000
 24Q  H052  C05  C04   109.89  3.000
 24Q  H051  C05  C04   109.14  3.000
 24Q  C06   C05  C04   111.61  3.000
 24Q  H062  C06  H061  106.57  3.000
 24Q  H062  C06  C05   110.34  3.000
 24Q  H061  C06  C05   109.30  3.000
 24Q  H062  C06  C01   110.30  3.000
 24Q  H061  C06  C01   109.29  3.000
 24Q  C05   C06  C01   110.94  3.000
 24Q  H072  C07  H071  107.42  3.000
 24Q  H072  C07  C08   109.70  3.000
 24Q  H071  C07  C08   108.95  3.000
 24Q  H072  C07  C03   109.37  3.000
 24Q  H071  C07  C03   108.69  3.000
 24Q  C08   C07  C03   112.57  3.000
 24Q  N13   C08  C09   121.47  3.000
 24Q  N13   C08  C07   118.06  3.000
 24Q  C09   C08  C07   120.42  3.000
 24Q  H091  C09  C08   119.97  3.000
 24Q  H091  C09  C10   120.70  3.000
 24Q  C08   C09  C10   119.33  3.000
 24Q  H111  C11  C12   121.85  3.000
 24Q  H111  C11  C10   120.24  3.000
 24Q  C12   C11  C10   117.88  3.000
 24Q  C14   C12  N13   114.69  3.000
 24Q  C14   C12  C11   121.90  3.000
 24Q  N13   C12  C11   123.31  3.000
 24Q  C12   N13  C08   119.15  3.000
 24Q  N16   C14  O15   124.84  3.000
 24Q  N16   C14  C12   113.91  3.000
 24Q  O15   C14  C12   121.24  3.000
 24Q  H161  N16  C14   115.92  3.000
 24Q  H161  N16  C17   115.44  3.000
 24Q  C14   N16  C17   128.62  3.000
 24Q  C23   C18  C22   119.80  3.000
 24Q  C23   C18  C17   121.48  3.000
 24Q  C22   C18  C17   118.72  3.000
 24Q  H191  C19  C20   118.95  3.000
 24Q  H191  C19  C17   120.85  3.000
 24Q  C20   C19  C17   120.20  3.000
 24Q  H232  C23  H231  105.61  3.000
 24Q  H232  C23  C18   108.46  3.000
 24Q  H231  C23  C18   109.91  3.000
 24Q  H232  C23  C24   109.06  3.000
 24Q  H231  C23  C24   109.08  3.000
 24Q  C18   C23  C24   114.36  3.000
 24Q  H251  C25  C29   120.04  3.000
 24Q  H251  C25  C26   119.68  3.000
 24Q  C29   C25  C26   120.27  3.000
 24Q  H271  C27  C28   119.64  3.000
 24Q  H271  C27  C24   119.51  3.000
 24Q  C28   C27  C24   120.84  3.000
 24Q  H291  C29  C25   120.22  3.000
 24Q  H291  C29  C28   120.18  3.000
 24Q  C25   C29  C28   119.60  3.000
 24Q  N32   C30  O31   121.41  3.000
 24Q  N32   C30  C21   115.60  3.000
 24Q  O31   C30  C21   122.98  3.000
 24Q  H1    N32  S33   114.64  3.000
 24Q  H1    N32  C30   121.26  3.000
 24Q  S33   N32  C30   124.01  3.000
 24Q  C36   S33  O35   109.44  3.000
 24Q  C36   S33  O34   109.21  3.000
 24Q  O35   S33  O34   119.62  3.000
 24Q  C36   S33  N32   104.56  3.000
 24Q  O35   S33  N32   108.97  3.000
 24Q  O34   S33  N32   103.91  3.000
 24Q  H363  C36  H362  110.00  3.000
 24Q  H363  C36  H361  111.00  3.000
 24Q  H362  C36  H361  110.08  3.000
 24Q  H363  C36  S33   109.85  3.000
 24Q  H362  C36  S33   106.79  3.000
 24Q  H361  C36  S33   109.02  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
 24Q  CONST_01  N13   C08  C09  C10     0.00   0.0  0
 24Q  CONST_02  N13   C12  C11  C10     0.00   0.0  0
 24Q  CONST_03  C21   C22  C18  C17     0.00   0.0  0
 24Q  CONST_04  C21   C20  C19  C17     0.00   0.0  0
 24Q  CONST_05  C18   C22  C21  C20     0.00   0.0  0
 24Q  CONST_06  C18   C17  C19  C20     0.00   0.0  0
 24Q  CONST_07  C19   C20  C21  C22     0.00   0.0  0
 24Q  CONST_08  C19   C17  C18  C22     0.00   0.0  0
 24Q  CONST_09  C29   C25  C26  C24     0.00   0.0  0
 24Q  CONST_10  C29   C28  C27  C24     0.00   0.0  0
 24Q  CONST_11  C28   C27  C24  C26     0.00   0.0  0
 24Q  CONST_12  C28   C29  C25  C26     0.00   0.0  0
 24Q  CONST_13  C11   C10  C09  C08     0.00   0.0  0
 24Q  CONST_14  C11   C12  N13  C08     0.00   0.0  0
 24Q  CONST_15  C12   C11  C10  C09     0.00   0.0  0
 24Q  CONST_16  C12   N13  C08  C09     0.00   0.0  0
 24Q  CONST_17  C27   C24  C26  C25     0.00   0.0  0
 24Q  CONST_18  C27   C28  C29  C25     0.00   0.0  0
 24Q  CONST_19  C07   C08  C09  C10   180.00   0.0  0
 24Q  CONST_20  C14   C12  C11  C10   180.00   0.0  0
 24Q  CONST_21  N16   C17  C19  C20   180.00   0.0  0
 24Q  CONST_22  C23   C18  C22  C21   180.00   0.0  0
 24Q  CONST_23  N16   C17  C18  C22   180.00   0.0  0
 24Q  CONST_24  C23   C24  C27  C28   180.00   0.0  0
 24Q  CONST_25  C12   N13  C08  C07   180.00   0.0  0
 24Q  CONST_26  C14   C12  N13  C08   180.00   0.0  0
 24Q  CONST_27  C30   C21  C22  C18   180.00   0.0  0
 24Q  CONST_28  C23   C18  C17  C19   180.00   0.0  0
 24Q  CONST_29  C30   C21  C20  C19   180.00   0.0  0
 24Q  CONST_30  C25   C26  C24  C23   180.00   0.0  0
 24Q  CONST_31  H221  C22  C18  C17   180.00   0.0  0
 24Q  CONST_32  H201  C20  C19  C17   180.00   0.0  0
 24Q  CONST_33  H191  C19  C20  C21   180.00   0.0  0
 24Q  CONST_34  H251  C25  C26  C24   180.00   0.0  0
 24Q  CONST_35  H281  C28  C27  C24   180.00   0.0  0
 24Q  CONST_36  H271  C27  C24  C26   180.00   0.0  0
 24Q  CONST_37  H291  C29  C25  C26   180.00   0.0  0
 24Q  CONST_38  H101  C10  C09  C08   180.00   0.0  0
 24Q  CONST_39  H111  C11  C10  C09   180.00   0.0  0
 24Q  CONST_40  H091  C09  C10  C11   180.00   0.0  0
 24Q  CONST_41  H261  C26  C24  C27   180.00   0.0  0
 24Q  CONST_42  C12   C14  N16  C17   180.00   0.0  0
 24Q  CONST_46  O15   C14  N16  C17     0.00   0.0  0
 24Q  CONST_47  S33   N32  C30  C21   180.00   0.0  0
 24Q  CONST_48  H1    N32  C30  C21     0.00   0.0  0
 24Q  CONST_49  S33   N32  C30  O31     0.00   0.0  0
 24Q  Var_01    C04   C05  C06  C01    54.80  30.0  1
 24Q  Var_02    C05   C06  C01  C02   -54.73  30.0  1
 24Q  Var_03    C06   C01  C02  C03    55.64  30.0  1
 24Q  Var_04    C06   C05  C04  C03   -55.63  30.0  1
 24Q  Var_05    C24   C23  C18  C17    65.82  30.0  2
 24Q  Var_06    C18   C23  C24  C26    39.20  30.0  2
 24Q  Var_07    C09   C08  C07  C03    91.23  30.0  2
 24Q  Var_08    O31   C30  C21  C20   158.98  30.0  2
 24Q  Var_09    O15   C14  C12  C11  -141.09  30.0  2
 24Q  Var_10    O34   S33  N32  C30  -176.88  30.0  3
 24Q  Var_11    H361  C36  S33  N32    56.56  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
 24Q  chir_01  C03  C02  C04  C07  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
 24Q  plan-1  C10   0.020
 24Q  plan-1  C07   0.020
 24Q  plan-1  C08   0.020
 24Q  plan-1  C09   0.020
 24Q  plan-1  C11   0.020
 24Q  plan-1  C12   0.020
 24Q  plan-1  N13   0.020
 24Q  plan-1  C14   0.020
 24Q  plan-1  H101  0.020
 24Q  plan-1  H091  0.020
 24Q  plan-1  H111  0.020
 24Q  plan-2  C17   0.020
 24Q  plan-2  C20   0.020
 24Q  plan-2  C21   0.020
 24Q  plan-2  C22   0.020
 24Q  plan-2  N16   0.020
 24Q  plan-2  C18   0.020
 24Q  plan-2  C19   0.020
 24Q  plan-2  C23   0.020
 24Q  plan-2  C30   0.020
 24Q  plan-2  H201  0.020
 24Q  plan-2  H221  0.020
 24Q  plan-2  H191  0.020
 24Q  plan-3  C24   0.020
 24Q  plan-3  C26   0.020
 24Q  plan-3  C28   0.020
 24Q  plan-3  C23   0.020
 24Q  plan-3  C25   0.020
 24Q  plan-3  C27   0.020
 24Q  plan-3  C29   0.020
 24Q  plan-3  H261  0.020
 24Q  plan-3  H281  0.020
 24Q  plan-3  H251  0.020
 24Q  plan-3  H271  0.020
 24Q  plan-3  H291  0.020
 24Q  plan-4  C17   0.020
 24Q  plan-4  C12   0.020
 24Q  plan-4  C14   0.020
 24Q  plan-4  O15   0.020
 24Q  plan-4  N16   0.020
 24Q  plan-4  H161  0.020
 24Q  plan-5  C21   0.020
 24Q  plan-5  C30   0.020
 24Q  plan-5  O31   0.020
 24Q  plan-5  N32   0.020
 24Q  plan-5  S33   0.020
 24Q  plan-5  H1    0.020

