# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Fri May  1 09:09:51 2020
#   Inital geometry file: a 167 line input string
#   Ligand name: (3S)-3-{[(2R)-2-ethyl-6-({[4-(quinoxalin-2-ylamino)phenyl]carbonyl}amino)hexanoyl]amino}-4-oxobutanoic acid
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CC[C@H](CCCCNC(=O)c1ccc(Nc2cnc3ccccc3n2)cc1)C(=O)N[C@@H](CC(O)=O)C=O
#
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
 4QB  4QB  '(3S)-3-{[(2R)-2-ethyl-6-({[4-(quinoxalin-2-ylamino)phenyl]carbonyl}amino)hexanoyl]amino}-4-oxobutanoic acid'  ligand  68  37  .  2021-08-05  2021-08-05  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as OK
;

data_comp_4QB
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
 4QB  O37   O  O     0  -0.429  34.8825  65.9063   5.3245
 4QB  C6    C  C     0   0.589  35.5823  65.2638   4.5864
 4QB  O35   O  OH1   0  -0.580  36.6366  65.8338   4.0176
 4QB  C7    C  CH2   0  -0.674  35.3661  63.8067   4.2482
 4QB  C28   C  CH1   0  -0.143  34.0279  63.2428   4.7205
 4QB  C18   C  C1    0   0.174  33.9437  61.8271   4.1753
 4QB  O33   O  O     0  -0.374  33.4627  61.5582   3.1062
 4QB  N5    N  NH1   0  -0.652  33.9491  63.2069   6.1604
 4QB  C16   C  C     0   0.584  32.9528  62.5340   6.7683
 4QB  O34   O  O     0  -0.489  32.1945  61.8193   6.1223
 4QB  C10   C  CH1   0  -0.367  32.8340  62.7472   8.2623
 4QB  C9    C  CH2   0  -0.426  32.5512  61.4413   8.9979
 4QB  C31   C  CH3   0  -0.667  33.6905  60.4358   8.8997
 4QB  C11   C  CH2   0  -0.439  31.7908  63.8486   8.5474
 4QB  C12   C  CH2   0  -0.430  30.3333  63.4235   8.3902
 4QB  C13   C  CH2   0  -0.468  29.3116  64.5588   8.4146
 4QB  C14   C  CH2   0  -0.275  29.2919  65.4197   9.6743
 4QB  N4    N  NH1   0  -0.641  30.3749  66.3803   9.6747
 4QB  C19   C  C     0   0.515  31.0484  66.7787  10.7657
 4QB  O36   O  O     0  -0.495  30.7343  66.4535  11.9052
 4QB  C17   C  CR6   0  -0.052  32.2357  67.6416  10.5047
 4QB  C20   C  CR16  0  -0.261  32.6736  68.5250  11.4914
 4QB  C21   C  CR16  0  -0.347  33.7819  69.3198  11.2877
 4QB  C22   C  CR6   0   0.362  34.5145  69.2427  10.0941
 4QB  C23   C  CR16  0  -0.301  34.0958  68.3410   9.1113
 4QB  C24   C  CR16  0  -0.277  32.9709  67.5632   9.3271
 4QB  N3    N  NH1   0  -0.789  35.6151  70.0755   9.9794
 4QB  C26   C  CR6   0   0.485  36.5335  70.1880   8.9781
 4QB  N1    N  N     0  -0.474  36.4753  69.4541   7.9049
 4QB  C27   C  CR16  0  -0.171  37.5815  71.1581   9.1590
 4QB  N2    N  N     0  -0.375  38.5046  71.3420   8.2767
 4QB  C29   C  CR66  0   0.194  38.4663  70.5815   7.1459
 4QB  C25   C  CR16  0  -0.299  39.4521  70.7418   6.1561
 4QB  C8    C  CR16  0  -0.266  39.4120  69.9721   5.0203
 4QB  C30   C  CR66  0   0.279  37.4377  69.6323   6.9680
 4QB  C15   C  CR16  0  -0.330  37.4154  68.8526   5.7964
 4QB  C32   C  CR16  0  -0.255  38.3879  69.0222   4.8436
 4QB  H35   H  HOH1  0   0.495  37.1165  65.2304   3.4346
 4QB  H71   H  HCH2  0   0.317  36.1966  63.2291   4.6699
 4QB  H72   H  HCH2  0   0.317  35.4334  63.6910   3.1632
 4QB  H28   H  HCH1  0   0.288  33.2125  63.8299   4.2849
 4QB  H18   H  H     0   0.203  34.4602  61.0712   4.7937
 4QB  HN5   H  HNH1  0   0.407  34.4977  63.8604   6.6955
 4QB  H10   H  HCH1  0   0.257  33.7946  63.1341   8.6205
 4QB  H91   H  HCH2  0   0.231  31.6298  60.9926   8.6219
 4QB  H92   H  HCH2  0   0.233  32.3680  61.6771  10.0496
 4QB  H311  H  HCH3  0   0.221  34.6194  60.8481   9.2974
 4QB  H312  H  HCH3  0   0.234  33.4605  59.5329   9.4659
 4QB  H313  H  HCH3  0   0.221  33.8778  60.1313   7.8685
 4QB  H111  H  HCH2  0   0.226  32.0023  64.7019   7.8949
 4QB  H112  H  HCH2  0   0.247  31.9709  64.1957   9.5666
 4QB  H121  H  HCH2  0   0.225  30.0804  62.7081   9.1776
 4QB  H122  H  HCH2  0   0.234  30.2090  62.8871   7.4472
 4QB  H131  H  HCH2  0   0.246  28.3176  64.1194   8.3039
 4QB  H132  H  HCH2  0   0.228  29.4463  65.2046   7.5399
 4QB  H141  H  HCH2  0   0.243  29.3779  64.7959  10.5646
 4QB  H142  H  HCH2  0   0.245  28.3319  65.9400   9.7435
 4QB  HN4   H  HNH1  0   0.399  30.5935  66.8106   8.7905
 4QB  H20   H  HCR6  0   0.261  32.1368  68.5989  12.4279
 4QB  H21   H  HCR6  0   0.274  34.0926  70.0091  12.0643
 4QB  H23   H  HCR6  0   0.296  34.6445  68.2425   8.1900
 4QB  H24   H  HCR6  0   0.249  32.6943  66.8623   8.5495
 4QB  HN3   H  HNH1  0   0.422  35.7698  70.6835  10.7694
 4QB  H27   H  HCR6  0   0.288  37.6081  71.7617  10.0621
 4QB  H25   H  HCR6  0   0.266  40.2322  71.4763   6.3113
 4QB  H8    H  HCR6  0   0.263  40.1680  70.0928   4.2561
 4QB  H15   H  HCR6  0   0.269  36.6240  68.1249   5.6721
 4QB  H32   H  HCR6  0   0.261  38.3697  68.4174   3.9463

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
 4QB  O37  C6    double    1.203  0.020  1.203
 4QB  C6   O35   single    1.327  0.020  1.327
 4QB  C6   C7    single    1.511  0.020  1.511
 4QB  O35  H35   single    0.850  0.020  0.980
 4QB  C7   C28   single    1.527  0.020  1.527
 4QB  C7   H71   single    0.970  0.020  1.090
 4QB  C7   H72   single    0.970  0.020  1.090
 4QB  C28  C18   single    1.519  0.020  1.519
 4QB  C28  N5    single    1.442  0.020  1.442
 4QB  C28  H28   single    0.970  0.020  1.090
 4QB  C18  O33   double    1.203  0.020  1.203
 4QB  C18  H18   single    0.930  0.020  1.080
 4QB  N5   C16   single    1.347  0.020  1.347
 4QB  N5   HN5   single    0.860  0.020  1.020
 4QB  C16  O34   double    1.226  0.020  1.226
 4QB  C16  C10   single    1.514  0.020  1.514
 4QB  C10  C9    single    1.525  0.020  1.525
 4QB  C10  C11   single    1.544  0.020  1.544
 4QB  C10  H10   single    0.970  0.020  1.090
 4QB  C9   C31   single    1.523  0.020  1.523
 4QB  C9   H91   single    0.970  0.020  1.090
 4QB  C9   H92   single    0.970  0.020  1.090
 4QB  C31  H311  single    0.970  0.020  1.090
 4QB  C31  H312  single    0.970  0.020  1.090
 4QB  C31  H313  single    0.970  0.020  1.090
 4QB  C11  C12   single    1.526  0.020  1.526
 4QB  C11  H111  single    0.970  0.020  1.090
 4QB  C11  H112  single    0.970  0.020  1.090
 4QB  C12  C13   single    1.528  0.020  1.528
 4QB  C12  H121  single    0.970  0.020  1.090
 4QB  C12  H122  single    0.970  0.020  1.090
 4QB  C13  C14   single    1.526  0.020  1.526
 4QB  C13  H131  single    0.970  0.020  1.090
 4QB  C13  H132  single    0.970  0.020  1.090
 4QB  C14  N4    single    1.448  0.020  1.448
 4QB  C14  H141  single    0.970  0.020  1.090
 4QB  C14  H142  single    0.970  0.020  1.090
 4QB  N4   C19   single    1.343  0.020  1.343
 4QB  N4   HN4   single    0.860  0.020  1.020
 4QB  C19  O36   double    1.226  0.020  1.226
 4QB  C19  C17   single    1.491  0.020  1.491
 4QB  C17  C20   aromatic  1.395  0.020  1.395
 4QB  C17  C24   aromatic  1.390  0.020  1.390
 4QB  C20  C21   aromatic  1.379  0.020  1.379
 4QB  C20  H20   single    0.930  0.020  1.080
 4QB  C21  C22   aromatic  1.403  0.020  1.403
 4QB  C21  H21   single    0.930  0.020  1.080
 4QB  C22  C23   aromatic  1.398  0.020  1.398
 4QB  C22  N3    single    1.385  0.020  1.385
 4QB  C23  C24   aromatic  1.385  0.020  1.385
 4QB  C23  H23   single    0.930  0.020  1.080
 4QB  C24  H24   single    0.930  0.020  1.080
 4QB  N3   C26   single    1.363  0.020  1.363
 4QB  N3   HN3   single    0.860  0.020  1.020
 4QB  C26  N1    aromatic  1.301  0.020  1.301
 4QB  C26  C27   aromatic  1.440  0.020  1.440
 4QB  N1   C30   aromatic  1.355  0.020  1.355
 4QB  C27  N2    aromatic  1.290  0.020  1.290
 4QB  C27  H27   single    0.930  0.020  1.080
 4QB  N2   C29   aromatic  1.363  0.020  1.363
 4QB  C29  C25   aromatic  1.406  0.020  1.406
 4QB  C29  C30   aromatic  1.411  0.020  1.411
 4QB  C25  C8    aromatic  1.373  0.020  1.373
 4QB  C25  H25   single    0.930  0.020  1.080
 4QB  C8   C32   aromatic  1.408  0.020  1.408
 4QB  C8   H8    single    0.930  0.020  1.080
 4QB  C30  C15   aromatic  1.408  0.020  1.408
 4QB  C15  C32   aromatic  1.372  0.020  1.372
 4QB  C15  H15   single    0.930  0.020  1.080
 4QB  C32  H32   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
 4QB  C7    C6   O35   115.59  3.000
 4QB  C7    C6   O37   124.69  3.000
 4QB  O35   C6   O37   119.72  3.000
 4QB  H35   O35  C6    112.64  3.000
 4QB  H72   C7   H71   106.23  3.000
 4QB  H72   C7   C28   108.78  3.000
 4QB  H71   C7   C28   110.52  3.000
 4QB  H72   C7   C6    108.38  3.000
 4QB  H71   C7   C6    108.27  3.000
 4QB  C28   C7   C6    114.34  3.000
 4QB  H28   C28  N5    111.70  3.000
 4QB  H28   C28  C18   108.39  3.000
 4QB  N5    C28  C18   109.39  3.000
 4QB  H28   C28  C7    109.36  3.000
 4QB  N5    C28  C7    111.46  3.000
 4QB  C18   C28  C7    106.35  3.000
 4QB  H18   C18  O33   122.11  3.000
 4QB  H18   C18  C28   114.25  3.000
 4QB  O33   C18  C28   123.33  3.000
 4QB  HN5   N5   C16   119.15  3.000
 4QB  HN5   N5   C28   118.98  3.000
 4QB  C16   N5   C28   120.22  3.000
 4QB  C10   C16  O34   123.61  3.000
 4QB  C10   C16  N5    115.66  3.000
 4QB  O34   C16  N5    120.72  3.000
 4QB  H10   C10  C11   106.27  3.000
 4QB  H10   C10  C9    107.89  3.000
 4QB  C11   C10  C9    113.37  3.000
 4QB  H10   C10  C16   107.67  3.000
 4QB  C11   C10  C16   109.62  3.000
 4QB  C9    C10  C16   111.71  3.000
 4QB  H92   C9   H91   106.17  3.000
 4QB  H92   C9   C31   109.26  3.000
 4QB  H91   C9   C31   109.75  3.000
 4QB  H92   C9   C10   108.08  3.000
 4QB  H91   C9   C10   110.01  3.000
 4QB  C31   C9   C10   113.30  3.000
 4QB  H313  C31  H312  107.20  3.000
 4QB  H313  C31  H311  107.68  3.000
 4QB  H312  C31  H311  107.65  3.000
 4QB  H313  C31  C9    111.93  3.000
 4QB  H312  C31  C9    110.82  3.000
 4QB  H311  C31  C9    111.34  3.000
 4QB  H112  C11  H111  106.07  3.000
 4QB  H112  C11  C12   110.01  3.000
 4QB  H111  C11  C12   109.89  3.000
 4QB  H112  C11  C10   106.73  3.000
 4QB  H111  C11  C10   108.39  3.000
 4QB  C12   C11  C10   115.32  3.000
 4QB  H122  C12  H121  105.91  3.000
 4QB  H122  C12  C13   107.62  3.000
 4QB  H121  C12  C13   108.67  3.000
 4QB  H122  C12  C11   109.54  3.000
 4QB  H121  C12  C11   109.20  3.000
 4QB  C13   C12  C11   115.47  3.000
 4QB  H132  C13  H131  105.54  3.000
 4QB  H132  C13  C14   109.15  3.000
 4QB  H131  C13  C14   107.39  3.000
 4QB  H132  C13  C12   110.07  3.000
 4QB  H131  C13  C12   107.94  3.000
 4QB  C14   C13  C12   116.18  3.000
 4QB  H142  C14  H141  106.83  3.000
 4QB  H142  C14  N4    109.93  3.000
 4QB  H141  C14  N4    108.68  3.000
 4QB  H142  C14  C13   109.38  3.000
 4QB  H141  C14  C13   110.50  3.000
 4QB  N4    C14  C13   111.41  3.000
 4QB  HN4   N4   C19   118.53  3.000
 4QB  HN4   N4   C14   116.45  3.000
 4QB  C19   N4   C14   124.92  3.000
 4QB  C17   C19  O36   121.35  3.000
 4QB  C17   C19  N4    115.41  3.000
 4QB  O36   C19  N4    123.24  3.000
 4QB  C24   C17  C20   117.95  3.000
 4QB  C24   C17  C19   122.46  3.000
 4QB  C20   C17  C19   119.53  3.000
 4QB  H20   C20  C21   119.16  3.000
 4QB  H20   C20  C17   119.98  3.000
 4QB  C21   C20  C17   120.86  3.000
 4QB  H21   C21  C22   119.67  3.000
 4QB  H21   C21  C20   119.41  3.000
 4QB  C22   C21  C20   120.92  3.000
 4QB  N3    C22  C23   124.58  3.000
 4QB  N3    C22  C21   116.91  3.000
 4QB  C23   C22  C21   118.51  3.000
 4QB  H23   C23  C24   119.74  3.000
 4QB  H23   C23  C22   120.52  3.000
 4QB  C24   C23  C22   119.74  3.000
 4QB  H24   C24  C23   117.34  3.000
 4QB  H24   C24  C17   120.64  3.000
 4QB  C23   C24  C17   122.00  3.000
 4QB  HN3   N3   C26   114.97  3.000
 4QB  HN3   N3   C22   114.80  3.000
 4QB  C26   N3   C22   130.23  3.000
 4QB  C27   C26  N1    121.08  3.000
 4QB  C27   C26  N3    116.99  3.000
 4QB  N1    C26  N3    121.94  3.000
 4QB  C30   N1   C26   117.67  3.000
 4QB  H27   C27  N2    118.15  3.000
 4QB  H27   C27  C26   119.78  3.000
 4QB  N2    C27  C26   122.07  3.000
 4QB  C29   N2   C27   117.89  3.000
 4QB  C30   C29  C25   119.93  3.000
 4QB  C30   C29  N2    120.03  3.000
 4QB  C25   C29  N2    120.04  3.000
 4QB  H25   C25  C8    121.34  3.000
 4QB  H25   C25  C29   118.79  3.000
 4QB  C8    C25  C29   119.87  3.000
 4QB  H8    C8   C32   119.67  3.000
 4QB  H8    C8   C25   120.10  3.000
 4QB  C32   C8   C25   120.23  3.000
 4QB  C15   C30  C29   119.29  3.000
 4QB  C15   C30  N1    119.44  3.000
 4QB  C29   C30  N1    121.27  3.000
 4QB  H15   C15  C32   121.45  3.000
 4QB  H15   C15  C30   118.66  3.000
 4QB  C32   C15  C30   119.89  3.000
 4QB  H32   C32  C15   119.66  3.000
 4QB  H32   C32  C8    119.56  3.000
 4QB  C15   C32  C8    120.78  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
 4QB  CONST_01  C22   C21  C20  C17     0.00   0.0  0
 4QB  CONST_02  C22   C23  C24  C17     0.00   0.0  0
 4QB  CONST_03  C23   C24  C17  C20     0.00   0.0  0
 4QB  CONST_04  C23   C22  C21  C20     0.00   0.0  0
 4QB  CONST_05  C24   C17  C20  C21     0.00   0.0  0
 4QB  CONST_06  C24   C23  C22  C21     0.00   0.0  0
 4QB  CONST_07  C29   C30  N1   C26     0.00   0.0  0
 4QB  CONST_08  C15   C30  N1   C26   180.00   0.0  0
 4QB  CONST_09  C29   N2   C27  C26     0.00   0.0  0
 4QB  CONST_10  N2    C27  C26  N1      0.00   0.0  0
 4QB  CONST_11  N2    C29  C30  N1      0.00   0.0  0
 4QB  CONST_12  C25   C29  C30  N1    180.00   0.0  0
 4QB  CONST_13  C32   C15  C30  N1    180.00   0.0  0
 4QB  CONST_14  C30   N1   C26  C27     0.00   0.0  0
 4QB  CONST_15  C25   C29  N2   C27   180.00   0.0  0
 4QB  CONST_16  C30   C29  N2   C27     0.00   0.0  0
 4QB  CONST_17  C8    C25  C29  N2    180.00   0.0  0
 4QB  CONST_18  C15   C30  C29  N2    180.00   0.0  0
 4QB  CONST_19  C32   C8   C25  C29     0.00   0.0  0
 4QB  CONST_20  C32   C15  C30  C29     0.00   0.0  0
 4QB  CONST_21  C15   C30  C29  C25     0.00   0.0  0
 4QB  CONST_22  C15   C32  C8   C25     0.00   0.0  0
 4QB  CONST_23  C30   C29  C25  C8      0.00   0.0  0
 4QB  CONST_24  C30   C15  C32  C8      0.00   0.0  0
 4QB  CONST_25  C21   C20  C17  C19   180.00   0.0  0
 4QB  CONST_26  C23   C24  C17  C19   180.00   0.0  0
 4QB  CONST_27  N3    C22  C21  C20   180.00   0.0  0
 4QB  CONST_28  N3    C22  C23  C24   180.00   0.0  0
 4QB  CONST_29  C30   N1   C26  N3    180.00   0.0  0
 4QB  CONST_30  N2    C27  C26  N3    180.00   0.0  0
 4QB  CONST_31  H21   C21  C20  C17   180.00   0.0  0
 4QB  CONST_32  H23   C23  C24  C17   180.00   0.0  0
 4QB  CONST_33  H24   C24  C17  C20   180.00   0.0  0
 4QB  CONST_34  H20   C20  C21  C22   180.00   0.0  0
 4QB  CONST_35  H27   C27  C26  N1    180.00   0.0  0
 4QB  CONST_36  H15   C15  C30  N1      0.00   0.0  0
 4QB  CONST_37  H25   C25  C29  N2      0.00   0.0  0
 4QB  CONST_38  H8    C8   C25  C29   180.00   0.0  0
 4QB  CONST_39  H32   C32  C8   C25   180.00   0.0  0
 4QB  CONST_40  C17   C19  N4   C14   180.00   0.0  0
 4QB  CONST_41  HN4   N4   C19  C17     0.00   0.0  0
 4QB  CONST_42  O34   C16  N5   C28     0.00   0.0  0
 4QB  CONST_43  C10   C16  N5   C28   180.00   0.0  0
 4QB  CONST_44  O36   C19  N4   C14     0.00   0.0  0
 4QB  CONST_45  HN5   N5   C16  O34   180.00   0.0  0
 4QB  CONST_46  H35   O35  C6   O37   180.00   0.0  0
 4QB  Var_01    C26   N3   C22  C21   177.24  30.0  2
 4QB  Var_02    N1    C26  N3   C22     0.15  30.0  2
 4QB  Var_03    C20   C17  C19  N4    154.39  30.0  2
 4QB  Var_04    C28   C7   C6   O37    10.46  30.0  3
 4QB  Var_05    C13   C12  C11  C10  -169.11  30.0  3
 4QB  Var_06    C14   C13  C12  C11   -58.81  30.0  3
 4QB  Var_07    N4    C14  C13  C12    78.38  30.0  3
 4QB  Var_08    C19   N4   C14  C13  -144.68  30.0  3
 4QB  Var_09    H311  C31  C9   C10    58.30  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
 4QB  chir_01  C28  C7   C18  N5   negativ
 4QB  chir_02  C10  C16  C9   C11  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
 4QB  plan-1  C19  0.020
 4QB  plan-1  C17  0.020
 4QB  plan-1  C20  0.020
 4QB  plan-1  C21  0.020
 4QB  plan-1  C22  0.020
 4QB  plan-1  C23  0.020
 4QB  plan-1  C24  0.020
 4QB  plan-1  N3   0.020
 4QB  plan-1  H20  0.020
 4QB  plan-1  H21  0.020
 4QB  plan-1  H23  0.020
 4QB  plan-1  H24  0.020
 4QB  plan-2  N3   0.020
 4QB  plan-2  C26  0.020
 4QB  plan-2  N1   0.020
 4QB  plan-2  C27  0.020
 4QB  plan-2  N2   0.020
 4QB  plan-2  C29  0.020
 4QB  plan-2  C25  0.020
 4QB  plan-2  C8   0.020
 4QB  plan-2  C30  0.020
 4QB  plan-2  C15  0.020
 4QB  plan-2  C32  0.020
 4QB  plan-2  H27  0.020
 4QB  plan-2  H25  0.020
 4QB  plan-2  H8   0.020
 4QB  plan-2  H15  0.020
 4QB  plan-2  H32  0.020
 4QB  plan-3  C28  0.020
 4QB  plan-3  N5   0.020
 4QB  plan-3  C16  0.020
 4QB  plan-3  O34  0.020
 4QB  plan-3  C10  0.020
 4QB  plan-3  HN5  0.020
 4QB  plan-4  C14  0.020
 4QB  plan-4  N4   0.020
 4QB  plan-4  C19  0.020
 4QB  plan-4  O36  0.020
 4QB  plan-4  C17  0.020
 4QB  plan-4  HN4  0.020
 4QB  plan-5  O37  0.020
 4QB  plan-5  C6   0.020
 4QB  plan-5  O35  0.020
 4QB  plan-5  C7   0.020
 4QB  plan-5  H35  0.020
 4QB  plan-6  C28  0.020
 4QB  plan-6  C18  0.020
 4QB  plan-6  O33  0.020
 4QB  plan-6  H18  0.020

