# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Thu Jul 29 17:31:54 2021
#   Inital geometry file: a 173 line input string
#   Ligand name: N-(4-{[(2-amino-4-oxo-3,4-dihydropteridin-6-yl)methyl]amino}benzoyl)-L-gamma-glutamyl-L-glutamic acid
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: NC1=Nc2ncc(CNc3ccc(cc3)C(=O)N[C@@H](CCC(=O)N[C@@H](CCC(O)=O)C(O)=O)C(O)=O)nc2C(=O)N1
#
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
 28Z  28Z  'N-(4-{[(2-amino-4-oxo-3,4-dihydropteridin-6-yl)methyl]amino}benzoyl)-L-gamma-glutamyl-L-glutamic acid'  ligand  67  41  .  2022-07-22  2022-11-17
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as OK (reasonable std)
;

data_comp_28Z
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
 28Z  O4   O  O     0  -0.435  29.0114  47.4727  44.1794
 28Z  C4   C  CR6   0   0.537  29.3670  48.2759  45.0153
 28Z  C4A  C  CR66  0  -0.048  29.2476  49.7303  44.9074
 28Z  N3   N  NR16  0  -0.715  29.9438  47.8775  46.2025
 28Z  C8A  C  CR66  0   0.392  29.7063  50.5293  45.9677
 28Z  N5   N  N     0  -0.348  28.7073  50.2399  43.8059
 28Z  C2   C  CR6   0   0.698  30.3697  48.7333  47.1817
 28Z  N8   N  N     0  -0.384  29.5873  51.8648  45.8813
 28Z  N1   N  N     0  -0.505  30.2635  50.0307  47.0927
 28Z  C6   C  CR6   0   0.149  28.5981  51.5450  43.7290
 28Z  N2   N  NH2   0  -0.822  30.9281  48.1795  48.2568
 28Z  C7   C  CR16  0  -0.088  29.0436  52.3510  44.7923
 28Z  C9   C  CH2   0  -0.385  28.0079  52.1649  42.4831
 28Z  N10  N  NH1   0  -0.671  27.1040  51.3130  41.7670
 28Z  CBH  C  CR6   0   0.393  25.9290  50.8703  42.2966
 28Z  CAL  C  CR16  0  -0.336  25.2162  49.8460  41.6494
 28Z  CAK  C  CR16  0  -0.320  25.3675  51.4270  43.4562
 28Z  CAN  C  CR16  0  -0.282  24.0096  49.4008  42.1424
 28Z  CAM  C  CR16  0  -0.259  24.1540  50.9736  43.9345
 28Z  CBI  C  CR6   0  -0.078  23.4512  49.9490  43.3018
 28Z  CBF  C  C     0   0.559  22.1574  49.5187  43.8781
 28Z  OAF  O  O     0  -0.496  21.5865  50.1643  44.7515
 28Z  NBA  N  NH1   0  -0.680  21.6076  48.3809  43.4037
 28Z  CBO  C  CH1   0  -0.142  20.3462  47.9192  43.9190
 28Z  CBD  C  C     0   0.537  20.4623  47.6335  45.4101
 28Z  OAI  O  O     0  -0.437  21.4298  47.1348  45.9239
 28Z  CAS  C  CH2   0  -0.481  19.9258  46.6559  43.1611
 28Z  CAQ  C  CH2   0  -0.586  18.5361  46.1612  43.5462
 28Z  CBE  C  C     0   0.587  18.0833  45.0311  42.6516
 28Z  OAE  O  O     0  -0.495  18.8164  44.1046  42.3366
 28Z  OAD  O  OH1   0  -0.587  19.3531  47.9450  46.0639
 28Z  N    N  NH1   0  -0.653  16.8087  45.0974  42.2311
 28Z  CA   C  CH1   0  -0.170  16.2169  44.0319  41.4652
 28Z  C    C  C     0   0.541  16.9573  43.7604  40.1662
 28Z  O    O  O     0  -0.442  16.9611  42.6754  39.6407
 28Z  CB   C  CH2   0  -0.491  14.7392  44.3275  41.1862
 28Z  CG   C  CH2   0  -0.595  14.4889  45.5418  40.3027
 28Z  CD   C  C     0   0.561  13.0304  45.9066  40.2307
 28Z  OE1  O  O     0  -0.441  12.1367  45.3072  40.7739
 28Z  OE2  O  OH1   0  -0.595  12.8326  46.9866  39.4829
 28Z  OXT  O  OH1   0  -0.580  17.5239  44.8353  39.6458
 28Z  H4   H  HNR6  0   0.432  30.0594  46.8802  46.3365
 28Z  H2   H  HNH2  0   0.418  31.1950  48.7738  49.0226
 28Z  H3   H  HNH2  0   0.422  30.9341  47.1863  48.4118
 28Z  H1   H  HCR6  0   0.279  28.9383  53.4300  44.7331
 28Z  H5   H  HCH2  0   0.298  28.8173  52.4305  41.8000
 28Z  H6   H  HCH2  0   0.262  27.5238  53.1100  42.7434
 28Z  H7   H  HNH1  0   0.393  27.5238  50.7197  41.0708
 28Z  H10  H  HCR6  0   0.264  25.6185  49.4046  40.7455
 28Z  H8   H  HCR6  0   0.265  25.8726  52.2178  43.9943
 28Z  H11  H  HCR6  0   0.248  23.5002  48.6243  41.5853
 28Z  H9   H  HCR6  0   0.255  23.7490  51.4261  44.8302
 28Z  H12  H  HNH1  0   0.412  22.1398  47.7572  42.8200
 28Z  H13  H  HCH1  0   0.282  19.5844  48.6887  43.7667
 28Z  H15  H  HCH2  0   0.271  19.9405  46.9039  42.0971
 28Z  H16  H  HCH2  0   0.260  20.6672  45.8696  43.3182
 28Z  H17  H  HCH2  0   0.265  17.8205  46.9853  43.5192
 28Z  H18  H  HCH2  0   0.284  18.5283  45.7763  44.5697
 28Z  H14  H  HOH1  0   0.482  19.4350  47.6984  46.9978
 28Z  H19  H  HNH1  0   0.410  16.2247  45.8571  42.5421
 28Z  H20  H  HCH1  0   0.301  16.2540  43.0983  42.0341
 28Z  H22  H  HCH2  0   0.274  14.2499  44.4574  42.1536
 28Z  H23  H  HCH2  0   0.275  14.2965  43.4387  40.7360
 28Z  H24  H  HCH2  0   0.292  14.8349  45.3699  39.2798
 28Z  H25  H  HCH2  0   0.285  15.0370  46.4220  40.6511
 28Z  H26  H  HOH1  0   0.481  11.8883  47.2010  39.4525
 28Z  H21  H  HOH1  0   0.483  17.9456  44.6106  38.8024

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
 28Z  O    C    double    1.206  0.020  1.206
 28Z  OE1  CD   double    1.205  0.020  1.205
 28Z  C    OXT  single    1.322  0.020  1.322
 28Z  C    CA   single    1.520  0.020  1.520
 28Z  CD   OE2  single    1.328  0.020  1.328
 28Z  CD   CG   single    1.505  0.020  1.505
 28Z  CG   CB   single    1.522  0.020  1.522
 28Z  CB   CA   single    1.533  0.020  1.533
 28Z  CA   N    single    1.440  0.020  1.440
 28Z  CAL  CBH  aromatic  1.406  0.020  1.406
 28Z  CAL  CAN  aromatic  1.377  0.020  1.377
 28Z  N10  CBH  single    1.363  0.020  1.363
 28Z  N10  C9   single    1.434  0.020  1.434
 28Z  CBH  CAK  aromatic  1.404  0.020  1.404
 28Z  CAN  CBI  aromatic  1.399  0.020  1.399
 28Z  C9   C6   single    1.512  0.020  1.512
 28Z  OAE  CBE  double    1.223  0.020  1.223
 28Z  N    CBE  single    1.344  0.020  1.344
 28Z  CBE  CAQ  single    1.511  0.020  1.511
 28Z  CAK  CAM  aromatic  1.381  0.020  1.381
 28Z  CBI  CAM  aromatic  1.394  0.020  1.394
 28Z  CBI  CBF  single    1.480  0.020  1.480
 28Z  CAS  CBO  single    1.532  0.020  1.532
 28Z  CAS  CAQ  single    1.525  0.020  1.525
 28Z  NBA  CBF  single    1.350  0.020  1.350
 28Z  NBA  CBO  single    1.439  0.020  1.439
 28Z  C6   N5   aromatic  1.312  0.020  1.312
 28Z  C6   C7   aromatic  1.407  0.020  1.407
 28Z  CBF  OAF  double    1.227  0.020  1.227
 28Z  N5   C4A  aromatic  1.329  0.020  1.329
 28Z  CBO  CBD  single    1.523  0.020  1.523
 28Z  C7   N8   aromatic  1.311  0.020  1.311
 28Z  O4   C4   double    1.213  0.020  1.213
 28Z  C4A  C4   single    1.463  0.020  1.463
 28Z  C4A  C8A  aromatic  1.405  0.020  1.405
 28Z  N8   C8A  aromatic  1.344  0.020  1.344
 28Z  CBD  OAI  double    1.204  0.020  1.204
 28Z  CBD  OAD  single    1.325  0.020  1.325
 28Z  C4   N3   single    1.379  0.020  1.379
 28Z  C8A  N1   single    1.351  0.020  1.351
 28Z  N3   C2   single    1.368  0.020  1.368
 28Z  N1   C2   double    1.305  0.020  1.305
 28Z  C2   N2   single    1.332  0.020  1.332
 28Z  C7   H1   single    0.930  0.020  1.080
 28Z  N2   H2   single    0.860  0.020  1.020
 28Z  N2   H3   single    0.860  0.020  1.020
 28Z  N3   H4   single    0.860  0.020  1.020
 28Z  C9   H5   single    0.970  0.020  1.090
 28Z  C9   H6   single    0.970  0.020  1.090
 28Z  N10  H7   single    0.890  0.020  1.040
 28Z  CAK  H8   single    0.930  0.020  1.080
 28Z  CAM  H9   single    0.930  0.020  1.080
 28Z  CAL  H10  single    0.930  0.020  1.080
 28Z  CAN  H11  single    0.930  0.020  1.080
 28Z  NBA  H12  single    0.860  0.020  1.020
 28Z  CBO  H13  single    0.970  0.020  1.090
 28Z  OAD  H14  single    0.850  0.020  0.980
 28Z  CAS  H15  single    0.970  0.020  1.090
 28Z  CAS  H16  single    0.970  0.020  1.090
 28Z  CAQ  H17  single    0.970  0.020  1.090
 28Z  CAQ  H18  single    0.970  0.020  1.090
 28Z  N    H19  single    0.860  0.020  1.020
 28Z  CA   H20  single    0.970  0.020  1.090
 28Z  OXT  H21  single    0.850  0.020  0.980
 28Z  CB   H22  single    0.970  0.020  1.090
 28Z  CB   H23  single    0.970  0.020  1.090
 28Z  CG   H24  single    0.970  0.020  1.090
 28Z  CG   H25  single    0.970  0.020  1.090
 28Z  OE2  H26  single    0.850  0.020  0.980

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
 28Z  N3   C4   C4A  112.63  3.000
 28Z  N3   C4   O4   121.66  3.000
 28Z  C4A  C4   O4   125.71  3.000
 28Z  N5   C4A  C8A  122.71  3.000
 28Z  C8A  C4A  C4   118.89  3.000
 28Z  N5   C4A  C4   118.40  3.000
 28Z  H4   N3   C2   119.06  3.000
 28Z  H4   N3   C4   116.49  3.000
 28Z  C2   N3   C4   124.45  3.000
 28Z  N1   C8A  N8   117.19  3.000
 28Z  N1   C8A  C4A  123.60  3.000
 28Z  N8   C8A  C4A  119.21  3.000
 28Z  C6   N5   C4A  117.65  3.000
 28Z  N2   C2   N1   120.17  3.000
 28Z  N2   C2   N3   116.61  3.000
 28Z  N1   C2   N3   123.21  3.000
 28Z  C7   N8   C8A  117.32  3.000
 28Z  C2   N1   C8A  117.22  3.000
 28Z  C9   C6   C7   120.78  3.000
 28Z  C7   C6   N5   119.95  3.000
 28Z  C9   C6   N5   119.26  3.000
 28Z  H3   N2   H2   117.71  3.000
 28Z  H3   N2   C2   122.53  3.000
 28Z  H2   N2   C2   118.70  3.000
 28Z  H1   C7   C6   119.83  3.000
 28Z  H1   C7   N8   117.01  3.000
 28Z  C6   C7   N8   123.15  3.000
 28Z  H6   C9   H5   105.48  3.000
 28Z  H6   C9   N10  110.70  3.000
 28Z  H5   C9   N10  107.42  3.000
 28Z  H6   C9   C6   109.34  3.000
 28Z  H5   C9   C6   109.02  3.000
 28Z  N10  C9   C6   114.47  3.000
 28Z  H7   N10  CBH  115.91  3.000
 28Z  H7   N10  C9   115.65  3.000
 28Z  CBH  N10  C9   122.85  3.000
 28Z  CAK  CBH  CAL  117.81  3.000
 28Z  CAK  CBH  N10  122.49  3.000
 28Z  CAL  CBH  N10  119.67  3.000
 28Z  H10  CAL  CAN  119.49  3.000
 28Z  H10  CAL  CBH  119.52  3.000
 28Z  CAN  CAL  CBH  120.99  3.000
 28Z  H8   CAK  CAM  118.56  3.000
 28Z  H8   CAK  CBH  120.94  3.000
 28Z  CAM  CAK  CBH  120.50  3.000
 28Z  H11  CAN  CBI  121.31  3.000
 28Z  H11  CAN  CAL  117.36  3.000
 28Z  CBI  CAN  CAL  121.31  3.000
 28Z  H9   CAM  CBI  119.62  3.000
 28Z  H9   CAM  CAK  118.57  3.000
 28Z  CBI  CAM  CAK  121.81  3.000
 28Z  CBF  CBI  CAM  118.52  3.000
 28Z  CBF  CBI  CAN  123.90  3.000
 28Z  CAM  CBI  CAN  117.58  3.000
 28Z  NBA  CBF  OAF  120.28  3.000
 28Z  OAF  CBF  CBI  122.07  3.000
 28Z  NBA  CBF  CBI  117.66  3.000
 28Z  H12  NBA  CBO  118.19  3.000
 28Z  H12  NBA  CBF  120.72  3.000
 28Z  CBO  NBA  CBF  120.12  3.000
 28Z  H13  CBO  CAS  108.67  3.000
 28Z  H13  CBO  CBD  108.75  3.000
 28Z  CAS  CBO  CBD  110.53  3.000
 28Z  H13  CBO  NBA  109.59  3.000
 28Z  CBD  CBO  NBA  110.12  3.000
 28Z  CAS  CBO  NBA  109.15  3.000
 28Z  OAD  CBD  OAI  124.04  3.000
 28Z  OAD  CBD  CBO  112.05  3.000
 28Z  OAI  CBD  CBO  123.85  3.000
 28Z  H16  CAS  H15  107.12  3.000
 28Z  H16  CAS  CAQ  110.42  3.000
 28Z  H15  CAS  CAQ  109.38  3.000
 28Z  H16  CAS  CBO  109.65  3.000
 28Z  H15  CAS  CBO  106.91  3.000
 28Z  CAQ  CAS  CBO  113.13  3.000
 28Z  H18  CAQ  H17  106.50  3.000
 28Z  H18  CAQ  CBE  106.78  3.000
 28Z  H17  CAQ  CBE  110.70  3.000
 28Z  H18  CAQ  CAS  110.93  3.000
 28Z  H17  CAQ  CAS  110.27  3.000
 28Z  CBE  CAQ  CAS  111.49  3.000
 28Z  N    CBE  OAE  121.69  3.000
 28Z  N    CBE  CAQ  115.64  3.000
 28Z  OAE  CBE  CAQ  122.66  3.000
 28Z  H14  OAD  CBD  110.18  3.000
 28Z  H19  N    CA   118.95  3.000
 28Z  H19  N    CBE  119.37  3.000
 28Z  CA   N    CBE  121.33  3.000
 28Z  H20  CA   CB   106.98  3.000
 28Z  H20  CA   C    105.99  3.000
 28Z  CB   CA   C    110.41  3.000
 28Z  H20  CA   N    109.94  3.000
 28Z  CB   CA   N    110.52  3.000
 28Z  C    CA   N    112.75  3.000
 28Z  OXT  C    O    123.98  3.000
 28Z  OXT  C    CA   113.58  3.000
 28Z  O    C    CA   122.34  3.000
 28Z  H23  CB   H22  106.31  3.000
 28Z  H23  CB   CG   110.11  3.000
 28Z  H22  CB   CG   110.22  3.000
 28Z  H23  CB   CA   108.03  3.000
 28Z  H22  CB   CA   107.09  3.000
 28Z  CG   CB   CA   114.71  3.000
 28Z  H25  CG   H24  105.42  3.000
 28Z  H25  CG   CD   107.81  3.000
 28Z  H24  CG   CD   107.46  3.000
 28Z  H25  CG   CB   112.00  3.000
 28Z  H24  CG   CB   111.44  3.000
 28Z  CD   CG   CB   112.36  3.000
 28Z  OE2  CD   OE1  123.20  3.000
 28Z  OE2  CD   CG   111.61  3.000
 28Z  OE1  CD   CG   125.19  3.000
 28Z  H26  OE2  CD   110.04  3.000
 28Z  H21  OXT  C    109.90  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
 28Z  CONST_01  C7   C6   N5   C4A     0.00   0.0  0
 28Z  CONST_02  C7   N8   C8A  C4A     0.00   0.0  0
 28Z  CONST_03  C6   N5   C4A  C8A     0.00   0.0  0
 28Z  CONST_04  C6   C7   N8   C8A     0.00   0.0  0
 28Z  CONST_05  N8   C7   C6   N5      0.00   0.0  0
 28Z  CONST_06  N8   C8A  C4A  N5      0.00   0.0  0
 28Z  CONST_07  CBI  CAN  CAL  CBH     0.00   0.0  0
 28Z  CONST_08  CBI  CAM  CAK  CBH     0.00   0.0  0
 28Z  CONST_09  CAM  CAK  CBH  CAL     0.00   0.0  0
 28Z  CONST_10  CAM  CBI  CAN  CAL     0.00   0.0  0
 28Z  CONST_11  CAN  CAL  CBH  CAK     0.00   0.0  0
 28Z  CONST_12  CAN  CBI  CAM  CAK     0.00   0.0  0
 28Z  CONST_13  N1   C2   N3   C4      0.00   0.0  0
 28Z  CONST_14  C2   N3   C4   C4A     0.00   0.0  0
 28Z  CONST_15  C8A  N1   C2   N3      0.00   0.0  0
 28Z  CONST_16  C9   C6   N5   C4A   180.00   0.0  0
 28Z  CONST_17  C9   C6   C7   N8    180.00   0.0  0
 28Z  CONST_18  CAN  CAL  CBH  N10   180.00   0.0  0
 28Z  CONST_19  CAM  CAK  CBH  N10   180.00   0.0  0
 28Z  CONST_20  CBF  CBI  CAN  CAL   180.00   0.0  0
 28Z  CONST_21  CBF  CBI  CAM  CAK   180.00   0.0  0
 28Z  CONST_22  C2   N3   C4   O4    180.00   0.0  0
 28Z  CONST_23  N2   C2   N3   C4    180.00   0.0  0
 28Z  CONST_24  N2   C2   N1   C8A   180.00   0.0  0
 28Z  CONST_25  H1   C7   N8   C8A   180.00   0.0  0
 28Z  CONST_26  H11  CAN  CAL  CBH   180.00   0.0  0
 28Z  CONST_27  H9   CAM  CAK  CBH   180.00   0.0  0
 28Z  CONST_28  H8   CAK  CBH  CAL   180.00   0.0  0
 28Z  CONST_29  H10  CAL  CBH  CAK   180.00   0.0  0
 28Z  CONST_30  H4   N3   C4   C4A   180.00   0.0  0
 28Z  CONST_31  CAL  CBH  N10  C9    180.00   0.0  0
 28Z  CONST_32  CAK  CBH  N10  C9      0.00   0.0  0
 28Z  CONST_34  H2   N2   C2   N3    180.00   0.0  0
 28Z  CONST_35  H3   N2   C2   N3      0.00   0.0  0
 28Z  CONST_36  CBO  NBA  CBF  CBI   180.00   0.0  0
 28Z  CONST_37  H12  NBA  CBF  CBI     0.00   0.0  0
 28Z  CONST_38  CBO  NBA  CBF  OAF     0.00   0.0  0
 28Z  CONST_39  CA   N    CBE  CAQ   180.00   0.0  0
 28Z  CONST_40  CA   N    CBE  OAE     0.00   0.0  0
 28Z  CONST_41  H19  N    CBE  CAQ     0.00   0.0  0
 28Z  CONST_42  H14  OAD  CBD  CBO   180.00   0.0  0
 28Z  CONST_43  H21  OXT  C    CA    180.00   0.0  0
 28Z  CONST_44  H26  OE2  CD   CG    180.00   0.0  0
 28Z  Var_01    N10  C9   C6   N5     26.31  30.0  2
 28Z  Var_02    CBH  N10  C9   C6     63.47  30.0  1
 28Z  Var_03    NBA  CBF  CBI  CAN    12.43  30.0  2
 28Z  Var_04    CBE  CAQ  CAS  CBO   172.36  30.0  3
 28Z  Var_05    OAE  CBE  CAQ  CAS    44.00  30.0  1
 28Z  Var_06    CD   CG   CB   CA   -171.42  30.0  1
 28Z  Var_07    OE1  CD   CG   CB     -1.62  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
 28Z  chir_01  CBO  CAS  NBA  CBD  positiv
 28Z  chir_02  CA   N    C    CB   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
 28Z  plan-1  N10  0.020
 28Z  plan-1  CBH  0.020
 28Z  plan-1  CAL  0.020
 28Z  plan-1  CAK  0.020
 28Z  plan-1  CAN  0.020
 28Z  plan-1  CAM  0.020
 28Z  plan-1  CBI  0.020
 28Z  plan-1  CBF  0.020
 28Z  plan-1  H10  0.020
 28Z  plan-1  H8   0.020
 28Z  plan-1  H11  0.020
 28Z  plan-1  H9   0.020
 28Z  plan-2  CBO  0.020
 28Z  plan-2  CBD  0.020
 28Z  plan-2  OAI  0.020
 28Z  plan-2  OAD  0.020
 28Z  plan-2  H14  0.020
 28Z  plan-3  CA   0.020
 28Z  plan-3  C    0.020
 28Z  plan-3  O    0.020
 28Z  plan-3  OXT  0.020
 28Z  plan-3  H21  0.020
 28Z  plan-4  CG   0.020
 28Z  plan-4  CD   0.020
 28Z  plan-4  OE1  0.020
 28Z  plan-4  OE2  0.020
 28Z  plan-4  H26  0.020
 28Z  plan-5  O4   0.020
 28Z  plan-5  C4   0.020
 28Z  plan-5  C4A  0.020
 28Z  plan-5  N3   0.020
 28Z  plan-5  C8A  0.020
 28Z  plan-5  N5   0.020
 28Z  plan-5  C2   0.020
 28Z  plan-5  N8   0.020
 28Z  plan-5  N1   0.020
 28Z  plan-5  C6   0.020
 28Z  plan-5  N2   0.020
 28Z  plan-5  C7   0.020
 28Z  plan-5  C9   0.020
 28Z  plan-5  H4   0.020
 28Z  plan-5  H2   0.020
 28Z  plan-5  H3   0.020
 28Z  plan-5  H1   0.020
 28Z  plan-6  CBI  0.020
 28Z  plan-6  CBF  0.020
 28Z  plan-6  OAF  0.020
 28Z  plan-6  NBA  0.020
 28Z  plan-6  CBO  0.020
 28Z  plan-6  H12  0.020
 28Z  plan-7  CAQ  0.020
 28Z  plan-7  CBE  0.020
 28Z  plan-7  OAE  0.020
 28Z  plan-7  N    0.020
 28Z  plan-7  CA   0.020
 28Z  plan-7  H19  0.020
 28Z  plan-8  C9   0.020
 28Z  plan-8  N10  0.020
 28Z  plan-8  CBH  0.020
 28Z  plan-8  H7   0.020

