# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Wed Apr  1 12:29:35 2020
#   Inital geometry file: a 149 line input string
#   Ligand name: (2S)-2-(5-{[(2-amino-4-oxo-3,4-dihydro[1]benzothieno[2,3-d]pyrimidin-5-yl)methyl]amino}-1-oxo-1,3-dihydro-2H-isoindol-2-yl)pentanedioic acid
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: NC1=Nc2sc3cccc(CNc4ccc5c(CN([C@@H](CCC(O)=O)C(O)=O)C5=O)c4)c3c2C(=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
 3TU  3TU  '(2S)-2-(5-{[(2-amino-4-oxo-3,4-dihydro[1]benzothieno[2,3-d]pyrimidin-5-yl)methyl]amino}-1-oxo-1,3-dihydro-2H-isoindol-2-yl)pentanedioic acid'  ligand  55  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 OK
;

data_comp_3TU
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
 3TU  C     C  C      0   0.425  -6.7770   0.8108   1.9259
 3TU  N     N  NR5    0  -0.494  -4.7887   0.6227   0.4660
 3TU  O     O  O      0  -0.603  -6.0108   1.2638   2.7939
 3TU  N1    N  NH1    0  -0.710   5.3147  -2.8874   0.0657
 3TU  C2    C  C      0   0.706   6.5476  -2.9073  -0.4956
 3TU  N3    N  N      0  -0.499   7.1776  -1.7994  -0.8104
 3TU  C4    C  CR5    0  -0.000   6.4906  -0.6760  -0.5959
 3TU  C5    C  CR5    0  -0.157   5.1927  -0.5320  -0.1190
 3TU  C6    C  C      0   0.521   4.5751  -1.7416   0.3619
 3TU  O6    O  O      0  -0.455   3.5419  -1.8720   0.9964
 3TU  CA    C  CH1    0  -0.231  -6.2266   0.7740   0.4717
 3TU  CB    C  CH2    0  -0.396  -6.9220  -0.2175  -0.4577
 3TU  CD    C  C      0   0.412  -7.1567  -1.0157  -2.9145
 3TU  CG    C  CH2    0  -0.584  -6.4524  -0.1005  -1.8979
 3TU  NAA   N  NH2    0  -0.827   7.1251  -4.0879  -0.7001
 3TU  OAD   O  O      0  -0.509  -4.6682  -1.3746   1.5981
 3TU  CAH   C  CR16   0  -0.258   4.5730   3.6635   0.0136
 3TU  CAI   C  CR16   0  -0.356  -0.3391  -0.3253   1.1418
 3TU  CAJ   C  CR16   0  -0.323   3.4766   2.8538   0.3001
 3TU  CAK   C  CR16   0  -0.300  -1.6073  -0.8282   1.3839
 3TU  CAL   C  CR16   0  -0.289   5.7688   3.0936  -0.3699
 3TU  CAM   C  CR16   0  -0.433  -1.2959   1.6367   0.0760
 3TU  CAP   C  CH2    0  -0.316   2.2750   0.6570   0.4371
 3TU  CAQ   C  CH2    0  -0.276  -3.9005   1.6603  -0.0071
 3TU  NAT   N  NH1    0  -0.711   1.0811   1.4510   0.2696
 3TU  SAU   S  S2     0   0.220   7.2692   0.8404  -0.8906
 3TU  CAX   C  CR5    0   0.558  -4.1465  -0.3975   1.0755
 3TU  CAZ   C  CR6    0   0.405  -0.1626   0.9127   0.4921
 3TU  CBB   C  CR56   0   0.098  -2.5449   1.1161   0.3218
 3TU  CBC   C  CR6    0  -0.011   3.5324   1.4669   0.2407
 3TU  CBD   C  CR56   0  -0.111  -2.7086  -0.1020   0.9677
 3TU  CBE   C  CR56   0  -0.260   5.8451   1.7089  -0.3947
 3TU  CBH   C  CR56   0   0.288   4.7747   0.8598  -0.0467
 3TU  OE1   O  O      0  -0.610  -7.9980  -1.8313  -2.4880
 3TU  OE2   O  OC    -1  -0.637  -6.8173  -0.8661  -4.1086
 3TU  OXT   O  OC    -1  -0.604  -7.9581   0.4470   2.0834
 3TU  HN1   H  HNH1   0   0.428   4.8943  -3.7611   0.3562
 3TU  HA    H  HCH1   0   0.243  -6.4159   1.7793   0.0733
 3TU  HB    H  HCH2   0   0.208  -6.7741  -1.2351  -0.0918
 3TU  HBA   H  HCH2   0   0.209  -7.9935  -0.0262  -0.4026
 3TU  HG    H  HCH2   0   0.210  -6.5672   0.9351  -2.2415
 3TU  HGA   H  HCH2   0   0.221  -5.3764  -0.2995  -1.9635
 3TU  HNAA  H  HNH2   0   0.423   6.6499  -4.9572  -0.5289
 3TU  HNAB  H  HNH2   0   0.421   8.0216  -4.1216  -1.1542
 3TU  HAH   H  HCR6   0   0.261   4.4748   4.7394   0.0658
 3TU  HAI   H  HCR6   0   0.268   0.5190  -0.9078   1.4481
 3TU  HAJ   H  HCR6   0   0.257   2.5431   3.3325   0.5630
 3TU  HAK   H  HCR6   0   0.250  -1.7240  -1.7825   1.8827
 3TU  HAL   H  HCR6   0   0.269   6.6212   3.7022  -0.6422
 3TU  HAM   H  HCR6   0   0.256  -1.1719   2.5886  -0.4285
 3TU  HAP   H  HCH2   0   0.261   2.2769   0.2334   1.4418
 3TU  HAPA  H  HCH2   0   0.237   2.2812  -0.1922  -0.2526
 3TU  HAQ   H  HCH2   0   0.259  -4.0255   1.8345  -1.0801
 3TU  HAQA  H  HCH2   0   0.262  -4.0974   2.6088   0.5029
 3TU  HNAT  H  HNH1   0   0.384   1.1109   2.0997  -0.5028

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
 3TU  CA   C     single    1.555  0.020  1.555
 3TU  O    C     deloc     1.243  0.020  1.243
 3TU  C    OXT   deloc     1.246  0.020  1.246
 3TU  CA   N     single    1.446  0.020  1.446
 3TU  CAQ  N     single    1.445  0.020  1.445
 3TU  N    CAX   single    1.351  0.020  1.351
 3TU  C2   N1    single    1.355  0.020  1.355
 3TU  N1   C6    single    1.396  0.020  1.396
 3TU  N1   HN1   single    0.860  0.020  1.020
 3TU  NAA  C2    single    1.330  0.020  1.330
 3TU  C2   N3    double    1.313  0.020  1.313
 3TU  N3   C4    single    1.334  0.020  1.334
 3TU  C4   C5    aromatic  1.390  0.020  1.390
 3TU  C4   SAU   aromatic  1.730  0.020  1.730
 3TU  C6   C5    single    1.441  0.020  1.441
 3TU  C5   CBH   aromatic  1.455  0.020  1.455
 3TU  O6   C6    double    1.219  0.020  1.219
 3TU  CB   CA    single    1.527  0.020  1.527
 3TU  CA   HA    single    0.970  0.020  1.090
 3TU  CG   CB    single    1.519  0.020  1.519
 3TU  CB   HB    single    0.970  0.020  1.090
 3TU  CB   HBA   single    0.970  0.020  1.090
 3TU  CG   CD    single    1.539  0.020  1.539
 3TU  CD   OE1   deloc     1.247  0.020  1.247
 3TU  CD   OE2   deloc     1.250  0.020  1.250
 3TU  CG   HG    single    0.970  0.020  1.090
 3TU  CG   HGA   single    0.970  0.020  1.090
 3TU  NAA  HNAA  single    0.860  0.020  1.020
 3TU  NAA  HNAB  single    0.860  0.020  1.020
 3TU  CAX  OAD   double    1.225  0.020  1.225
 3TU  CAJ  CAH   aromatic  1.393  0.020  1.393
 3TU  CAL  CAH   aromatic  1.379  0.020  1.379
 3TU  CAH  HAH   single    0.930  0.020  1.080
 3TU  CAZ  CAI   aromatic  1.409  0.020  1.409
 3TU  CAK  CAI   aromatic  1.386  0.020  1.386
 3TU  CAI  HAI   single    0.930  0.020  1.080
 3TU  CBC  CAJ   aromatic  1.389  0.020  1.389
 3TU  CAJ  HAJ   single    0.930  0.020  1.080
 3TU  CBD  CAK   aromatic  1.383  0.020  1.383
 3TU  CAK  HAK   single    0.930  0.020  1.080
 3TU  CBE  CAL   aromatic  1.387  0.020  1.387
 3TU  CAL  HAL   single    0.930  0.020  1.080
 3TU  CBB  CAM   aromatic  1.375  0.020  1.375
 3TU  CAM  CAZ   aromatic  1.408  0.020  1.408
 3TU  CAM  HAM   single    0.930  0.020  1.080
 3TU  CAP  CBC   single    1.508  0.020  1.508
 3TU  CAP  NAT   single    1.444  0.020  1.444
 3TU  CAP  HAP   single    0.970  0.020  1.090
 3TU  CAP  HAPA  single    0.970  0.020  1.090
 3TU  CAQ  CBB   single    1.497  0.020  1.497
 3TU  CAQ  HAQ   single    0.970  0.020  1.090
 3TU  CAQ  HAQA  single    0.970  0.020  1.090
 3TU  CAZ  NAT   single    1.373  0.020  1.373
 3TU  NAT  HNAT  single    0.890  0.020  1.040
 3TU  SAU  CBE   aromatic  1.740  0.020  1.740
 3TU  CAX  CBD   single    1.472  0.020  1.472
 3TU  CBB  CBD   aromatic  1.388  0.020  1.388
 3TU  CBH  CBC   aromatic  1.412  0.020  1.412
 3TU  CBH  CBE   aromatic  1.410  0.020  1.410

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
 3TU  OXT   C    CA    116.54  3.000
 3TU  OXT   C    O     127.04  3.000
 3TU  CA    C    O     116.32  3.000
 3TU  CAX   N    CAQ   113.43  3.000
 3TU  CAX   N    CA    123.38  3.000
 3TU  CAQ   N    CA    122.49  3.000
 3TU  HN1   N1   C6    115.32  3.000
 3TU  HN1   N1   C2    118.96  3.000
 3TU  C6    N1   C2    125.61  3.000
 3TU  NAA   C2   N3    120.26  3.000
 3TU  N3    C2   N1    121.58  3.000
 3TU  NAA   C2   N1    118.15  3.000
 3TU  C4    N3   C2    115.15  3.000
 3TU  SAU   C4   C5    112.82  3.000
 3TU  SAU   C4   N3    118.61  3.000
 3TU  C5    C4   N3    128.55  3.000
 3TU  CBH   C5   C6    131.55  3.000
 3TU  CBH   C5   C4    112.60  3.000
 3TU  C6    C5   C4    115.33  3.000
 3TU  O6    C6   C5    128.81  3.000
 3TU  O6    C6   N1    118.14  3.000
 3TU  C5    C6   N1    113.03  3.000
 3TU  HA    CA   CB    107.17  3.000
 3TU  HA    CA   N     105.43  3.000
 3TU  CB    CA   N     112.50  3.000
 3TU  HA    CA   C     104.87  3.000
 3TU  CB    CA   C     115.05  3.000
 3TU  N     CA   C     110.98  3.000
 3TU  HBA   CB   HB    106.25  3.000
 3TU  HBA   CB   CG    109.78  3.000
 3TU  HB    CB   CG    110.35  3.000
 3TU  HBA   CB   CA    107.64  3.000
 3TU  HB    CB   CA    109.86  3.000
 3TU  CG    CB   CA    112.72  3.000
 3TU  OE2   CD   OE1   126.02  3.000
 3TU  OE2   CD   CG    115.82  3.000
 3TU  OE1   CD   CG    118.16  3.000
 3TU  HGA   CG   HG    104.79  3.000
 3TU  HGA   CG   CD    107.57  3.000
 3TU  HG    CG   CD    107.86  3.000
 3TU  HGA   CG   CB    110.25  3.000
 3TU  HG    CG   CB    109.71  3.000
 3TU  CD    CG   CB    116.04  3.000
 3TU  HNAB  NAA  HNAA  117.99  3.000
 3TU  HNAB  NAA  C2    119.10  3.000
 3TU  HNAA  NAA  C2    122.41  3.000
 3TU  HAH   CAH  CAL   120.21  3.000
 3TU  HAH   CAH  CAJ   119.79  3.000
 3TU  CAL   CAH  CAJ   119.97  3.000
 3TU  HAI   CAI  CAZ   120.29  3.000
 3TU  HAI   CAI  CAK   118.77  3.000
 3TU  CAZ   CAI  CAK   120.93  3.000
 3TU  HAJ   CAJ  CBC   119.14  3.000
 3TU  HAJ   CAJ  CAH   118.17  3.000
 3TU  CBC   CAJ  CAH   122.68  3.000
 3TU  HAK   CAK  CBD   121.02  3.000
 3TU  HAK   CAK  CAI   119.93  3.000
 3TU  CBD   CAK  CAI   119.05  3.000
 3TU  HAL   CAL  CBE   120.91  3.000
 3TU  HAL   CAL  CAH   121.37  3.000
 3TU  CBE   CAL  CAH   117.72  3.000
 3TU  HAM   CAM  CBB   121.28  3.000
 3TU  HAM   CAM  CAZ   119.80  3.000
 3TU  CBB   CAM  CAZ   118.92  3.000
 3TU  HAPA  CAP  HAP   106.22  3.000
 3TU  HAPA  CAP  CBC   109.27  3.000
 3TU  HAP   CAP  CBC   109.10  3.000
 3TU  HAPA  CAP  NAT   111.00  3.000
 3TU  HAP   CAP  NAT   108.79  3.000
 3TU  CBC   CAP  NAT   112.26  3.000
 3TU  HAQA  CAQ  HAQ   107.36  3.000
 3TU  HAQA  CAQ  CBB   112.04  3.000
 3TU  HAQ   CAQ  CBB   112.13  3.000
 3TU  HAQA  CAQ  N     111.04  3.000
 3TU  HAQ   CAQ  N     111.41  3.000
 3TU  CBB   CAQ  N     102.92  3.000
 3TU  HNAT  NAT  CAZ   113.75  3.000
 3TU  HNAT  NAT  CAP   114.71  3.000
 3TU  CAZ   NAT  CAP   120.97  3.000
 3TU  CBE   SAU  C4     91.18  3.000
 3TU  CBD   CAX  OAD   127.41  3.000
 3TU  CBD   CAX  N     106.25  3.000
 3TU  OAD   CAX  N     126.33  3.000
 3TU  NAT   CAZ  CAM   118.66  3.000
 3TU  NAT   CAZ  CAI   122.17  3.000
 3TU  CAM   CAZ  CAI   119.16  3.000
 3TU  CBD   CBB  CAQ   108.32  3.000
 3TU  CBD   CBB  CAM   121.49  3.000
 3TU  CAQ   CBB  CAM   130.20  3.000
 3TU  CBH   CBC  CAP   121.93  3.000
 3TU  CBH   CBC  CAJ   118.24  3.000
 3TU  CAP   CBC  CAJ   119.80  3.000
 3TU  CBB   CBD  CAX   108.99  3.000
 3TU  CBB   CBD  CAK   120.44  3.000
 3TU  CAX   CBD  CAK   130.57  3.000
 3TU  CBH   CBE  SAU   113.02  3.000
 3TU  CBH   CBE  CAL   123.72  3.000
 3TU  SAU   CBE  CAL   123.25  3.000
 3TU  CBE   CBH  CBC   117.33  3.000
 3TU  CBE   CBH  C5    110.22  3.000
 3TU  CBC   CBH  C5    132.38  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
 3TU  CONST_01  CBC   CBH  C5   C4    180.00   0.0  0
 3TU  CONST_02  CBE   CBH  C5   C4      0.00   0.0  0
 3TU  CONST_03  CAL   CBE  SAU  C4    180.00   0.0  0
 3TU  CONST_04  CBH   CBE  SAU  C4      0.00   0.0  0
 3TU  CONST_05  CBE   SAU  C4   C5      0.00   0.0  0
 3TU  CONST_06  CAJ   CBC  CBH  C5    180.00   0.0  0
 3TU  CONST_07  CAL   CBE  CBH  C5    180.00   0.0  0
 3TU  CONST_08  SAU   CBE  CBH  C5      0.00   0.0  0
 3TU  CONST_09  CBH   CBC  CAJ  CAH     0.00   0.0  0
 3TU  CONST_10  SAU   CBE  CAL  CAH   180.00   0.0  0
 3TU  CONST_11  CBH   CBE  CAL  CAH     0.00   0.0  0
 3TU  CONST_12  CBB   CAM  CAZ  CAI     0.00   0.0  0
 3TU  CONST_13  CBB   CBD  CAK  CAI     0.00   0.0  0
 3TU  CONST_14  CBE   CAL  CAH  CAJ     0.00   0.0  0
 3TU  CONST_15  CBE   CBH  CBC  CAJ     0.00   0.0  0
 3TU  CONST_16  CAM   CAZ  CAI  CAK     0.00   0.0  0
 3TU  CONST_17  CAM   CBB  CBD  CAK     0.00   0.0  0
 3TU  CONST_18  CBC   CAJ  CAH  CAL     0.00   0.0  0
 3TU  CONST_19  CBC   CBH  CBE  CAL     0.00   0.0  0
 3TU  CONST_20  CBH   C5   C4   SAU     0.00   0.0  0
 3TU  CONST_21  CBC   CBH  CBE  SAU   180.00   0.0  0
 3TU  CONST_22  CBD   CAK  CAI  CAZ     0.00   0.0  0
 3TU  CONST_23  CBD   CBB  CAM  CAZ     0.00   0.0  0
 3TU  CONST_24  C4    N3   C2   N1      0.00   0.0  0
 3TU  CONST_25  C5    C6   N1   C2      0.00   0.0  0
 3TU  CONST_26  C6    N1   C2   N3      0.00   0.0  0
 3TU  CONST_27  CBD   CAX  N    CAQ     0.00   0.0  0
 3TU  CONST_28  CAP   CBC  CBH  C5      0.00   0.0  0
 3TU  CONST_29  CAP   CBC  CAJ  CAH   180.00   0.0  0
 3TU  CONST_30  NAT   CAZ  CAI  CAK   180.00   0.0  0
 3TU  CONST_31  CBE   CBH  CBC  CAP   180.00   0.0  0
 3TU  CONST_32  CBB   CAM  CAZ  NAT   180.00   0.0  0
 3TU  CONST_33  O6    C6   N1   C2    180.00   0.0  0
 3TU  CONST_34  NAA   C2   N3   C4    180.00   0.0  0
 3TU  CONST_35  NAA   C2   N1   C6    180.00   0.0  0
 3TU  CONST_36  CBD   CAX  N    CA    180.00   0.0  0
 3TU  CONST_37  CAQ   N    CAX  OAD   180.00   0.0  0
 3TU  CONST_38  HAM   CAM  CAZ  CAI   180.00   0.0  0
 3TU  CONST_39  HAL   CAL  CAH  CAJ   180.00   0.0  0
 3TU  CONST_40  HAJ   CAJ  CAH  CAL   180.00   0.0  0
 3TU  CONST_41  HAI   CAI  CAZ  CAM   180.00   0.0  0
 3TU  CONST_42  HAK   CAK  CBD  CAX     0.00   0.0  0
 3TU  CONST_43  HAH   CAH  CAJ  CBC   180.00   0.0  0
 3TU  CONST_44  HN1   N1   C2   N3    180.00   0.0  0
 3TU  CONST_45  CAP   NAT  CAZ  CAI     0.00   0.0  0
 3TU  CONST_46  CAP   NAT  CAZ  CAM   180.00   0.0  0
 3TU  CONST_47  OAD   CAX  N    CA      0.00   0.0  0
 3TU  CONST_49  HNAA  NAA  C2   N1      0.00   0.0  0
 3TU  CONST_50  HNAB  NAA  C2   N1    180.00   0.0  0
 3TU  Var_01    HAQ   CAQ  CBB  CAM    58.00  30.0  1
 3TU  Var_02    NAT   CAP  CBC  CAJ    17.56  30.0  1
 3TU  Var_03    CBC   CAP  NAT  CAZ  -175.84  30.0  1
 3TU  Var_04    CD    CG   CB   CA   -176.96  30.0  2
 3TU  Var_05    OE1   CD   CG   CB     -3.87  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
 3TU  chir_01  CA  C  N  CB  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
 3TU  plan-1  N1    0.020
 3TU  plan-1  C2    0.020
 3TU  plan-1  N3    0.020
 3TU  plan-1  C4    0.020
 3TU  plan-1  C5    0.020
 3TU  plan-1  C6    0.020
 3TU  plan-1  O6    0.020
 3TU  plan-1  NAA   0.020
 3TU  plan-1  CAH   0.020
 3TU  plan-1  CAJ   0.020
 3TU  plan-1  CAL   0.020
 3TU  plan-1  CAP   0.020
 3TU  plan-1  SAU   0.020
 3TU  plan-1  CBC   0.020
 3TU  plan-1  CBE   0.020
 3TU  plan-1  CBH   0.020
 3TU  plan-1  HN1   0.020
 3TU  plan-1  HNAA  0.020
 3TU  plan-1  HNAB  0.020
 3TU  plan-1  HAH   0.020
 3TU  plan-1  HAJ   0.020
 3TU  plan-1  HAL   0.020
 3TU  plan-2  CAP   0.020
 3TU  plan-2  NAT   0.020
 3TU  plan-2  CAZ   0.020
 3TU  plan-2  HNAT  0.020
 3TU  plan-3  N     0.020
 3TU  plan-3  CA    0.020
 3TU  plan-3  OAD   0.020
 3TU  plan-3  CAI   0.020
 3TU  plan-3  CAK   0.020
 3TU  plan-3  CAM   0.020
 3TU  plan-3  CAQ   0.020
 3TU  plan-3  NAT   0.020
 3TU  plan-3  CAX   0.020
 3TU  plan-3  CAZ   0.020
 3TU  plan-3  CBB   0.020
 3TU  plan-3  CBD   0.020
 3TU  plan-3  HAI   0.020
 3TU  plan-3  HAK   0.020
 3TU  plan-3  HAM   0.020
 3TU  plan-4  C     0.020
 3TU  plan-4  O     0.020
 3TU  plan-4  CA    0.020
 3TU  plan-4  OXT   0.020
 3TU  plan-5  CD    0.020
 3TU  plan-5  CG    0.020
 3TU  plan-5  OE1   0.020
 3TU  plan-5  OE2   0.020

