# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Wed Apr  1 17:22:00 2020
#   Inital geometry file: a 147 line input string
#   Ligand name: N-(4-{[(2-amino-4-oxo-3,4-dihydro[1]benzothieno[2,3-d]pyrimidin-5-yl)methyl]amino}benzoyl)-L-glutamic acid
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: NC1=Nc2sc3cccc(CNc4ccc(cc4)C(=O)N[C@@H](CCC(O)=O)C(O)=O)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
 3TZ  3TZ  'N-(4-{[(2-amino-4-oxo-3,4-dihydro[1]benzothieno[2,3-d]pyrimidin-5-yl)methyl]amino}benzoyl)-L-glutamic acid'  ligand  54  35  .  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_3TZ
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
 3TZ  C     C  C      0   0.410  -7.1311  -1.8059  -0.3307
 3TZ  N     N  NH1    0  -0.637  -4.9021  -0.7900   0.1472
 3TZ  OXT   O  OC     0  -0.622  -8.3451  -1.8186  -0.0405
 3TZ  N1    N  NR16   0  -0.710   4.1763   3.1766   0.0099
 3TZ  C2    C  CR6    0   0.705   5.4354   3.5273   0.3671
 3TZ  N3    N  N      0  -0.498   6.3971   2.6383   0.4604
 3TZ  C4    C  CR56   0   0.002   6.0252   1.3757   0.2433
 3TZ  C5    C  CR56   0  -0.158   4.7535   0.8830  -0.0243
 3TZ  C6    C  CR6    0   0.521   3.7459   1.8804  -0.2782
 3TZ  O6    O  O      0  -0.454   2.6223   1.7317  -0.7280
 3TZ  CA    C  CH1    0  -0.185  -6.3318  -0.6146   0.2545
 3TZ  CB    C  CH2    0  -0.446  -6.7454   0.6971  -0.4151
 3TZ  CG    C  CH2    0  -0.577  -6.0971   1.9221   0.2103
 3TZ  NAA   N  NH2    0  -0.826   5.6829   4.8092   0.6231
 3TZ  CAH   C  CR16   0  -0.257   5.3128  -3.2891  -0.5387
 3TZ  CAI   C  CR16   0  -0.323   3.9999  -2.8246  -0.5284
 3TZ  CAJ   C  CR16   0  -0.340  -0.7165  -3.0123   0.9936
 3TZ  CAK   C  CR16   0  -0.337  -0.6433  -0.8866  -0.1259
 3TZ  CAL   C  CR16   0  -0.260  -2.0764  -2.8756   1.1623
 3TZ  CAM   C  CR16   0  -0.284  -2.0142  -0.7730   0.0358
 3TZ  CAN   C  CR16   0  -0.289   6.3548  -2.4171  -0.3004
 3TZ  CAQ   C  CH2    0  -0.319   2.2352  -1.0789  -0.1739
 3TZ  SAV   S  S2     0   0.220   7.2391   0.1422   0.2290
 3TZ  CAY   C  C      0   0.535  -4.2231  -1.6416   0.9314
 3TZ  CBA   C  CR6    0   0.386   0.0369  -2.0173   0.3462
 3TZ  CBB   C  CR6    0  -0.078  -2.7609  -1.7582   0.6766
 3TZ  CBD   C  CR6    0  -0.010   3.6796  -1.4895  -0.3139
 3TZ  CBE   C  CR56   0  -0.259   6.0469  -1.0765  -0.1234
 3TZ  CBG   C  CR56   0   0.284   4.7354  -0.5623  -0.1820
 3TZ  OE1   O  OC    -1  -0.634  -6.0324   4.2881   0.1821
 3TZ  OE2   O  O      0  -0.609  -7.4123   3.2871  -1.2496
 3TZ  O     O  O     -1  -0.600  -6.5216  -2.6189  -1.0462
 3TZ  HN    H  HNH1   0   0.387  -4.4720  -0.4957  -0.7147
 3TZ  HN1   H  HNR6   0   0.428   3.4835   3.9023  -0.1259
 3TZ  HA    H  HCH1   0   0.224  -6.5777  -0.5361   1.3176
 3TZ  HB    H  HCH2   0   0.209  -6.5166   0.6503  -1.4855
 3TZ  HBA   H  HCH2   0   0.225  -7.8303   0.7752  -0.3423
 3TZ  HG    H  HCH2   0   0.218  -6.2722   1.9109   1.2928
 3TZ  HGA   H  HCH2   0   0.221  -5.0083   1.8725   0.1051
 3TZ  HNAA  H  HNH2   0   0.423   5.0009   5.5307   0.4646
 3TZ  HNAB  H  HNH2   0   0.420   6.6281   5.0925   0.8165
 3TZ  HAH   H  HCR6   0   0.261   5.5096  -4.3400  -0.7029
 3TZ  HAI   H  HCR6   0   0.259   3.2035  -3.5419  -0.6747
 3TZ  HAJ   H  HCR6   0   0.259  -0.2149  -3.8944   1.3741
 3TZ  HAK   H  HCR6   0   0.269  -0.1106  -0.0748  -0.6015
 3TZ  HAL   H  HCR6   0   0.251  -2.6216  -3.6543   1.6797
 3TZ  HAM   H  HCR6   0   0.249  -2.4858   0.1340  -0.3220
 3TZ  HAN   H  HCR6   0   0.269   7.3791  -2.7632  -0.2537
 3TZ  HAQ   H  HCH2   0   0.261   1.8843  -0.6638  -1.1196
 3TZ  HAQA  H  HCH2   0   0.238   2.1585  -0.2747   0.5630
 3TZ  HNAT  H  HNH1   0   0.382   1.7949  -2.8257   0.8630
 3TZ  NAT   N  NH1    0  -0.704   1.3884  -2.1915   0.1914
 3TZ  CD    C  C      0   0.412  -6.5604   3.2825  -0.3393
 3TZ  OAD   O  O      0  -0.511  -4.7557  -2.2683   1.8434

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
 3TZ  O    C     deloc     1.243  0.020  1.243
 3TZ  C    OXT   deloc     1.248  0.020  1.248
 3TZ  C    CA    single    1.549  0.020  1.549
 3TZ  CA   N     single    1.444  0.020  1.444
 3TZ  N    CAY   single    1.342  0.020  1.342
 3TZ  N    HN    single    0.890  0.020  1.040
 3TZ  C2   N1    single    1.355  0.020  1.355
 3TZ  N1   C6    single    1.396  0.020  1.396
 3TZ  N1   HN1   single    0.860  0.020  1.020
 3TZ  NAA  C2    single    1.330  0.020  1.330
 3TZ  C2   N3    double    1.313  0.020  1.313
 3TZ  N3   C4    single    1.334  0.020  1.334
 3TZ  C4   C5    aromatic  1.390  0.020  1.390
 3TZ  C4   SAV   aromatic  1.731  0.020  1.731
 3TZ  C6   C5    single    1.440  0.020  1.440
 3TZ  C5   CBG   aromatic  1.454  0.020  1.454
 3TZ  O6   C6    double    1.219  0.020  1.219
 3TZ  CB   CA    single    1.530  0.020  1.530
 3TZ  CA   HA    single    0.970  0.020  1.090
 3TZ  CG   CB    single    1.521  0.020  1.521
 3TZ  CB   HB    single    0.970  0.020  1.090
 3TZ  CB   HBA   single    0.970  0.020  1.090
 3TZ  OE2  CD    deloc     1.247  0.020  1.247
 3TZ  CD   CG    single    1.539  0.020  1.539
 3TZ  CD   OE1   deloc     1.250  0.020  1.250
 3TZ  CG   HG    single    0.970  0.020  1.090
 3TZ  CG   HGA   single    0.970  0.020  1.090
 3TZ  NAA  HNAA  single    0.860  0.020  1.020
 3TZ  NAA  HNAB  single    0.860  0.020  1.020
 3TZ  CAY  OAD   double    1.228  0.020  1.228
 3TZ  CAN  CAH   aromatic  1.379  0.020  1.379
 3TZ  CAI  CAH   aromatic  1.393  0.020  1.393
 3TZ  CAH  HAH   single    0.930  0.020  1.080
 3TZ  CBD  CAI   aromatic  1.390  0.020  1.390
 3TZ  CAI  HAI   single    0.930  0.020  1.080
 3TZ  CAJ  CAL   aromatic  1.377  0.020  1.377
 3TZ  CAJ  CBA   aromatic  1.406  0.020  1.406
 3TZ  CAJ  HAJ   single    0.930  0.020  1.080
 3TZ  CBA  CAK   aromatic  1.401  0.020  1.401
 3TZ  CAK  CAM   aromatic  1.385  0.020  1.385
 3TZ  CAK  HAK   single    0.930  0.020  1.080
 3TZ  CAL  CBB   aromatic  1.397  0.020  1.397
 3TZ  CAL  HAL   single    0.930  0.020  1.080
 3TZ  CBB  CAM   aromatic  1.392  0.020  1.392
 3TZ  CAM  HAM   single    0.930  0.020  1.080
 3TZ  CBE  CAN   aromatic  1.387  0.020  1.387
 3TZ  CAN  HAN   single    0.930  0.020  1.080
 3TZ  NAT  CAQ   single    1.445  0.020  1.445
 3TZ  CAQ  CBD   single    1.508  0.020  1.508
 3TZ  CAQ  HAQ   single    0.970  0.020  1.090
 3TZ  CAQ  HAQA  single    0.970  0.020  1.090
 3TZ  NAT  CBA   single    1.371  0.020  1.371
 3TZ  NAT  HNAT  single    0.890  0.020  1.040
 3TZ  SAV  CBE   aromatic  1.741  0.020  1.741
 3TZ  CBB  CAY   single    1.489  0.020  1.489
 3TZ  CBG  CBD   aromatic  1.411  0.020  1.411
 3TZ  CBG  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
 3TZ  O     C    CA    117.87  3.000
 3TZ  CA    C    OXT   114.94  3.000
 3TZ  O     C    OXT   127.17  3.000
 3TZ  HN    N    CAY   117.99  3.000
 3TZ  HN    N    CA    116.80  3.000
 3TZ  CAY   N    CA    122.30  3.000
 3TZ  HN1   N1   C6    115.28  3.000
 3TZ  HN1   N1   C2    119.05  3.000
 3TZ  C6    N1   C2    125.54  3.000
 3TZ  NAA   C2   N3    120.17  3.000
 3TZ  N3    C2   N1    121.61  3.000
 3TZ  NAA   C2   N1    118.23  3.000
 3TZ  C4    N3   C2    115.16  3.000
 3TZ  SAV   C4   C5    112.80  3.000
 3TZ  SAV   C4   N3    118.71  3.000
 3TZ  C5    C4   N3    128.46  3.000
 3TZ  CBG   C5   C6    131.35  3.000
 3TZ  CBG   C5   C4    112.62  3.000
 3TZ  C6    C5   C4    115.37  3.000
 3TZ  O6    C6   C5    128.69  3.000
 3TZ  O6    C6   N1    118.26  3.000
 3TZ  C5    C6   N1    113.02  3.000
 3TZ  HA    CA   CB    107.64  3.000
 3TZ  HA    CA   N     107.66  3.000
 3TZ  CB    CA   N     109.82  3.000
 3TZ  HA    CA   C     107.84  3.000
 3TZ  CB    CA   C     110.77  3.000
 3TZ  N     CA   C     112.90  3.000
 3TZ  HBA   CB   HB    106.03  3.000
 3TZ  HBA   CB   CG    109.82  3.000
 3TZ  HB    CB   CG    110.32  3.000
 3TZ  HBA   CB   CA    107.53  3.000
 3TZ  HB    CB   CA    109.54  3.000
 3TZ  CG    CB   CA    113.30  3.000
 3TZ  HGA   CG   HG    104.66  3.000
 3TZ  HGA   CG   CD    107.77  3.000
 3TZ  HG    CG   CD    108.28  3.000
 3TZ  HGA   CG   CB    110.36  3.000
 3TZ  HG    CG   CB    109.25  3.000
 3TZ  CD    CG   CB    115.91  3.000
 3TZ  HNAB  NAA  HNAA  117.76  3.000
 3TZ  HNAB  NAA  C2    118.90  3.000
 3TZ  HNAA  NAA  C2    122.34  3.000
 3TZ  HAH   CAH  CAN   120.19  3.000
 3TZ  HAH   CAH  CAI   119.78  3.000
 3TZ  CAN   CAH  CAI   120.00  3.000
 3TZ  HAI   CAI  CBD   119.23  3.000
 3TZ  HAI   CAI  CAH   118.15  3.000
 3TZ  CBD   CAI  CAH   122.61  3.000
 3TZ  HAJ   CAJ  CBA   119.32  3.000
 3TZ  HAJ   CAJ  CAL   119.65  3.000
 3TZ  CBA   CAJ  CAL   121.02  3.000
 3TZ  HAK   CAK  CBA   120.99  3.000
 3TZ  HAK   CAK  CAM   118.52  3.000
 3TZ  CBA   CAK  CAM   120.48  3.000
 3TZ  HAL   CAL  CBB   119.65  3.000
 3TZ  HAL   CAL  CAJ   118.98  3.000
 3TZ  CBB   CAL  CAJ   121.36  3.000
 3TZ  HAM   CAM  CBB   120.74  3.000
 3TZ  HAM   CAM  CAK   117.45  3.000
 3TZ  CBB   CAM  CAK   121.77  3.000
 3TZ  HAN   CAN  CBE   120.92  3.000
 3TZ  HAN   CAN  CAH   121.34  3.000
 3TZ  CBE   CAN  CAH   117.73  3.000
 3TZ  HAQA  CAQ  HAQ   106.37  3.000
 3TZ  HAQA  CAQ  CBD   109.27  3.000
 3TZ  HAQ   CAQ  CBD   109.34  3.000
 3TZ  HAQA  CAQ  NAT   110.78  3.000
 3TZ  HAQ   CAQ  NAT   108.89  3.000
 3TZ  CBD   CAQ  NAT   112.03  3.000
 3TZ  CBE   SAV  C4     91.16  3.000
 3TZ  CBB   CAY  OAD   120.87  3.000
 3TZ  CBB   CAY  N     116.53  3.000
 3TZ  OAD   CAY  N     122.57  3.000
 3TZ  NAT   CBA  CAK   122.87  3.000
 3TZ  NAT   CBA  CAJ   119.35  3.000
 3TZ  CAK   CBA  CAJ   117.77  3.000
 3TZ  CAY   CBB  CAM   123.37  3.000
 3TZ  CAY   CBB  CAL   118.96  3.000
 3TZ  CAM   CBB  CAL   117.58  3.000
 3TZ  CBG   CBD  CAQ   121.93  3.000
 3TZ  CBG   CBD  CAI   118.24  3.000
 3TZ  CAQ   CBD  CAI   119.78  3.000
 3TZ  CBG   CBE  SAV   112.96  3.000
 3TZ  CBG   CBE  CAN   123.63  3.000
 3TZ  SAV   CBE  CAN   123.40  3.000
 3TZ  CBE   CBG  CBD   117.39  3.000
 3TZ  CBE   CBG  C5    110.27  3.000
 3TZ  CBD   CBG  C5    132.26  3.000
 3TZ  HNAT  NAT  CBA   113.68  3.000
 3TZ  HNAT  NAT  CAQ   114.59  3.000
 3TZ  CBA   NAT  CAQ   120.54  3.000
 3TZ  OE2   CD   OE1   126.18  3.000
 3TZ  OE1   CD   CG    115.80  3.000
 3TZ  OE2   CD   CG    118.02  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
 3TZ  CONST_01  CBD   CBG  C5   C4    180.00   0.0  0
 3TZ  CONST_02  CBE   CBG  C5   C4      0.00   0.0  0
 3TZ  CONST_03  CAN   CBE  SAV  C4    180.00   0.0  0
 3TZ  CONST_04  CBG   CBE  SAV  C4      0.00   0.0  0
 3TZ  CONST_05  CBE   SAV  C4   C5      0.00   0.0  0
 3TZ  CONST_06  CAI   CBD  CBG  C5    180.00   0.0  0
 3TZ  CONST_07  CAN   CBE  CBG  C5    180.00   0.0  0
 3TZ  CONST_08  SAV   CBE  CBG  C5      0.00   0.0  0
 3TZ  CONST_09  SAV   CBE  CAN  CAH   180.00   0.0  0
 3TZ  CONST_10  CBG   CBE  CAN  CAH     0.00   0.0  0
 3TZ  CONST_11  CBG   CBD  CAI  CAH     0.00   0.0  0
 3TZ  CONST_12  CBE   CAN  CAH  CAI     0.00   0.0  0
 3TZ  CONST_13  CBE   CBG  CBD  CAI     0.00   0.0  0
 3TZ  CONST_14  CAM   CBB  CAL  CAJ     0.00   0.0  0
 3TZ  CONST_15  CAM   CAK  CBA  CAJ     0.00   0.0  0
 3TZ  CONST_16  CAL   CAJ  CBA  CAK     0.00   0.0  0
 3TZ  CONST_17  CAL   CBB  CAM  CAK     0.00   0.0  0
 3TZ  CONST_18  CBD   CAI  CAH  CAN     0.00   0.0  0
 3TZ  CONST_19  CBD   CBG  CBE  CAN     0.00   0.0  0
 3TZ  CONST_20  CBG   C5   C4   SAV     0.00   0.0  0
 3TZ  CONST_21  CBD   CBG  CBE  SAV   180.00   0.0  0
 3TZ  CONST_22  CBB   CAL  CAJ  CBA     0.00   0.0  0
 3TZ  CONST_23  CBB   CAM  CAK  CBA     0.00   0.0  0
 3TZ  CONST_24  C4    N3   C2   N1      0.00   0.0  0
 3TZ  CONST_25  C5    C6   N1   C2      0.00   0.0  0
 3TZ  CONST_26  C6    N1   C2   N3      0.00   0.0  0
 3TZ  CONST_27  CAQ   CBD  CBG  C5      0.00   0.0  0
 3TZ  CONST_28  CAQ   CBD  CAI  CAH   180.00   0.0  0
 3TZ  CONST_29  CAY   CBB  CAL  CAJ   180.00   0.0  0
 3TZ  CONST_30  CAY   CBB  CAM  CAK   180.00   0.0  0
 3TZ  CONST_31  NAT   CBA  CAJ  CAL   180.00   0.0  0
 3TZ  CONST_32  NAT   CBA  CAK  CAM   180.00   0.0  0
 3TZ  CONST_33  CBE   CBG  CBD  CAQ   180.00   0.0  0
 3TZ  CONST_34  O6    C6   N1   C2    180.00   0.0  0
 3TZ  CONST_35  NAA   C2   N3   C4    180.00   0.0  0
 3TZ  CONST_36  NAA   C2   N1   C6    180.00   0.0  0
 3TZ  CONST_37  HAN   CAN  CAH  CAI   180.00   0.0  0
 3TZ  CONST_38  HAK   CAK  CBA  CAJ   180.00   0.0  0
 3TZ  CONST_39  HAJ   CAJ  CBA  CAK   180.00   0.0  0
 3TZ  CONST_40  HAM   CAM  CBB  CAL   180.00   0.0  0
 3TZ  CONST_41  HAL   CAL  CBB  CAM   180.00   0.0  0
 3TZ  CONST_42  HAI   CAI  CAH  CAN   180.00   0.0  0
 3TZ  CONST_43  HAH   CAH  CAI  CBD   180.00   0.0  0
 3TZ  CONST_44  HN1   N1   C2   N3    180.00   0.0  0
 3TZ  CONST_45  CAQ   NAT  CBA  CAJ   180.00   0.0  0
 3TZ  CONST_48  HNAA  NAA  C2   N1      0.00   0.0  0
 3TZ  CONST_49  HNAB  NAA  C2   N1    180.00   0.0  0
 3TZ  CONST_50  CBB   CAY  N    CA    180.00   0.0  0
 3TZ  CONST_52  OAD   CAY  N    CA      0.00   0.0  0
 3TZ  Var_01    CAL   CBB  CAY  N    -161.40  30.0  3
 3TZ  Var_02    NAT   CAQ  CBD  CAI    20.85  30.0  1
 3TZ  Var_03    CBD   CAQ  NAT  CBA  -179.05  30.0  3
 3TZ  Var_04    CD    CG   CB   CA   -175.09  30.0  2
 3TZ  Var_05    OE2   CD   CG   CB     -0.51  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
 3TZ  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
 3TZ  plan-1  CAJ   0.020
 3TZ  plan-1  CAK   0.020
 3TZ  plan-1  CAL   0.020
 3TZ  plan-1  CAM   0.020
 3TZ  plan-1  CAY   0.020
 3TZ  plan-1  CBA   0.020
 3TZ  plan-1  CBB   0.020
 3TZ  plan-1  HAJ   0.020
 3TZ  plan-1  HAK   0.020
 3TZ  plan-1  HAL   0.020
 3TZ  plan-1  HAM   0.020
 3TZ  plan-1  NAT   0.020
 3TZ  plan-2  N1    0.020
 3TZ  plan-2  C2    0.020
 3TZ  plan-2  N3    0.020
 3TZ  plan-2  C4    0.020
 3TZ  plan-2  C5    0.020
 3TZ  plan-2  C6    0.020
 3TZ  plan-2  O6    0.020
 3TZ  plan-2  NAA   0.020
 3TZ  plan-2  CAH   0.020
 3TZ  plan-2  CAI   0.020
 3TZ  plan-2  CAN   0.020
 3TZ  plan-2  CAQ   0.020
 3TZ  plan-2  SAV   0.020
 3TZ  plan-2  CBD   0.020
 3TZ  plan-2  CBE   0.020
 3TZ  plan-2  CBG   0.020
 3TZ  plan-2  HN1   0.020
 3TZ  plan-2  HNAA  0.020
 3TZ  plan-2  HNAB  0.020
 3TZ  plan-2  HAH   0.020
 3TZ  plan-2  HAI   0.020
 3TZ  plan-2  HAN   0.020
 3TZ  plan-3  N     0.020
 3TZ  plan-3  CA    0.020
 3TZ  plan-3  CAY   0.020
 3TZ  plan-3  CBB   0.020
 3TZ  plan-3  HN    0.020
 3TZ  plan-3  OAD   0.020
 3TZ  plan-4  CAQ   0.020
 3TZ  plan-4  CBA   0.020
 3TZ  plan-4  HNAT  0.020
 3TZ  plan-4  NAT   0.020
 3TZ  plan-5  C     0.020
 3TZ  plan-5  OXT   0.020
 3TZ  plan-5  CA    0.020
 3TZ  plan-5  O     0.020
 3TZ  plan-6  CG    0.020
 3TZ  plan-6  OE1   0.020
 3TZ  plan-6  OE2   0.020
 3TZ  plan-6  CD    0.020

