# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Wed Apr  8 13:59:30 2020
#   Inital geometry file: a 118 line input string
#   Ligand name: 2-[2-[(1-benzofuran-2-ylcarbonylamino)methyl]-5-methoxy-indol-1-yl]ethanoic acid
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: COc1ccc2n(CC(O)=O)c(CNC(=O)c3oc4ccccc4c3)cc2c1
#
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
 2B5  2B5  '2-[2-[(1-benzofuran-2-ylcarbonylamino)methyl]-5-methoxy-indol-1-yl]ethanoic acid'  ligand  45  28  .  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_2B5
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
 2B5  C     C  C      0   0.440  -0.4411   0.0271  -2.1361
 2B5  N     N  NR5    0  -0.540  -1.9933   1.0939  -0.4875
 2B5  O     O  O      0  -0.585   0.0975  -0.5739  -1.1809
 2B5  CA    C  CH2    0  -0.485  -1.3629   1.2147  -1.7766
 2B5  CAA   C  CH3    0  -0.433  -7.3011  -2.2884   0.4386
 2B5  OAC   O  O      0  -0.499   2.3790   2.9141   1.5214
 2B5  CAE   C  C1     0  -0.262   6.7242  -1.8813  -0.0695
 2B5  CAF   C  C1     0  -0.268   5.6521  -2.6988  -0.4577
 2B5  CAG   C  CR16   0  -0.403  -5.0758  -0.9599  -0.6401
 2B5  CAH   C  C1     0  -0.333   6.5162  -0.5972   0.3975
 2B5  CAI   C  C1     0  -0.341   4.3416  -2.2565  -0.3918
 2B5  CAJ   C  CR16   0  -0.304  -3.9695  -0.2984  -1.1471
 2B5  CAK   C  CR16   0  -0.460  -4.5040  -0.3095   1.6270
 2B5  CAL   C  CR15   0  -0.476  -2.3227   1.0977   1.7310
 2B5  CAM   C  CR15   0  -0.368   4.5762   1.0908   0.8868
 2B5  NAP   N  NH1    0  -0.686   0.9169   1.4398   0.6152
 2B5  OAR   O  O      0  -0.454   2.9738  -0.3346   0.2244
 2B5  CAT   C  C      0   0.487   2.1375   1.8401   0.9796
 2B5  CAU   C  CR6    0   0.374  -5.3458  -0.9641   0.7409
 2B5  CAV   C  CR5    0   0.328  -1.5000   1.5146   0.7197
 2B5  CAW   C  CR5    0   0.248   3.2482   0.9041   0.7117
 2B5  CAX   C  CR5    0   0.058   5.2018  -0.1292   0.4737
 2B5  CAY   C  CR56   0   0.097  -3.3815   0.3560   1.1301
 2B5  CAZ   C  CR5    0   0.375   4.1553  -0.9667   0.0770
 2B5  CBA   C  CR56   0   0.339  -3.1295   0.3607  -0.2590
 2B5  OXT   O  OC    -1  -0.586  -0.2903  -0.1938  -3.3457
 2B5  HA    H  HCH2   0   0.281  -0.7709   2.1337  -1.7992
 2B5  HAA   H  HCH2   0   0.265  -2.1352   1.3400  -2.5364
 2B5  HAAA  H  HCH3   0   0.222  -6.8065  -3.1081  -0.0906
 2B5  HAAB  H  HCH3   0   0.255  -8.0791  -2.7054   1.0743
 2B5  HAAC  H  HCH3   0   0.222  -7.7693  -1.6305  -0.2992
 2B5  HAE   H  H      0   0.260   7.7322  -2.2679  -0.1399
 2B5  HAF   H  H      0   0.265   5.8548  -3.6988  -0.8174
 2B5  HAG   H  HCR6   0   0.272  -5.7263  -1.4756  -1.3329
 2B5  HAH   H  H      0   0.262   7.3480   0.0282   0.6944
 2B5  HAI   H  H      0   0.273   3.5116  -2.8836  -0.6889
 2B5  HAJ   H  HCR6   0   0.263  -3.7783  -0.3116  -2.2127
 2B5  HAK   H  HCR6   0   0.247  -4.7204  -0.3216   2.6889
 2B5  HAL   H  HCR5   0   0.247  -2.1786   1.3036   2.7803
 2B5  HAM   H  HCR5   0   0.274   5.0521   1.9831   1.2593
 2B5  HAN   H  HCH2   0   0.274  -0.1907   2.7153   1.8444
 2B5  HANA  H  HCH2   0   0.259  -0.2327   3.1413   0.1458
 2B5  HNAP  H  HNH1   0   0.442   0.7611   0.5949   0.0496
 2B5  CAN   C  CH2    0  -0.360  -0.2362   2.2935   0.8402
 2B5  OAQ   O  O2     0  -0.484  -6.4167  -1.5925   1.2884

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
 2B5  CA   C     single    1.546  0.020  1.546
 2B5  C    O     deloc     1.250  0.020  1.250
 2B5  C    OXT   deloc     1.239  0.020  1.239
 2B5  CBA  N     aromatic  1.371  0.020  1.371
 2B5  CA   N     single    1.440  0.020  1.440
 2B5  N    CAV   aromatic  1.370  0.020  1.370
 2B5  CA   HA    single    0.970  0.020  1.090
 2B5  CA   HAA   single    0.970  0.020  1.090
 2B5  OAQ  CAA   single    1.410  0.020  1.410
 2B5  CAA  HAAA  single    0.970  0.020  1.090
 2B5  CAA  HAAB  single    0.970  0.020  1.090
 2B5  CAA  HAAC  single    0.970  0.020  1.090
 2B5  CAT  OAC   double    1.227  0.020  1.227
 2B5  CAH  CAE   aromatic  1.382  0.020  1.382
 2B5  CAF  CAE   aromatic  1.403  0.020  1.403
 2B5  CAE  HAE   single    0.930  0.020  1.080
 2B5  CAI  CAF   aromatic  1.385  0.020  1.385
 2B5  CAF  HAF   single    0.930  0.020  1.080
 2B5  CAG  CAU   aromatic  1.407  0.020  1.407
 2B5  CAG  CAJ   aromatic  1.385  0.020  1.385
 2B5  CAG  HAG   single    0.930  0.020  1.080
 2B5  CAX  CAH   aromatic  1.397  0.020  1.397
 2B5  CAH  HAH   single    0.930  0.020  1.080
 2B5  CAZ  CAI   aromatic  1.385  0.020  1.385
 2B5  CAI  HAI   single    0.930  0.020  1.080
 2B5  CAJ  CBA   aromatic  1.389  0.020  1.389
 2B5  CAJ  HAJ   single    0.930  0.020  1.080
 2B5  CAU  CAK   aromatic  1.386  0.020  1.386
 2B5  CAK  CAY   aromatic  1.396  0.020  1.396
 2B5  CAK  HAK   single    0.930  0.020  1.080
 2B5  CAY  CAL   aromatic  1.426  0.020  1.426
 2B5  CAL  CAV   aromatic  1.369  0.020  1.369
 2B5  CAL  HAL   single    0.930  0.020  1.080
 2B5  CAW  CAM   aromatic  1.352  0.020  1.352
 2B5  CAM  CAX   aromatic  1.432  0.020  1.432
 2B5  CAM  HAM   single    0.930  0.020  1.080
 2B5  CAV  CAN   single    1.489  0.020  1.489
 2B5  CAN  NAP   single    1.452  0.020  1.452
 2B5  CAN  HAN   single    0.970  0.020  1.090
 2B5  CAN  HANA  single    0.970  0.020  1.090
 2B5  NAP  CAT   single    1.335  0.020  1.335
 2B5  NAP  HNAP  single    0.860  0.020  1.020
 2B5  OAQ  CAU   single    1.357  0.020  1.357
 2B5  CAW  OAR   aromatic  1.359  0.020  1.359
 2B5  OAR  CAZ   aromatic  1.348  0.020  1.348
 2B5  CAT  CAW   single    1.477  0.020  1.477
 2B5  CAZ  CAX   aromatic  1.398  0.020  1.398
 2B5  CBA  CAY   aromatic  1.412  0.020  1.412

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
 2B5  OXT   C    CA    115.89  3.000
 2B5  OXT   C    O     127.43  3.000
 2B5  CA    C    O     116.64  3.000
 2B5  CBA   N    CAV   108.40  3.000
 2B5  CAV   N    CA    127.25  3.000
 2B5  CBA   N    CA    123.82  3.000
 2B5  HAA   CA   HA    105.81  3.000
 2B5  HAA   CA   N     108.86  3.000
 2B5  HA    CA   N     109.03  3.000
 2B5  HAA   CA   C     110.39  3.000
 2B5  HA    CA   C     108.54  3.000
 2B5  N     CA   C     113.88  3.000
 2B5  HAAC  CAA  HAAB  108.57  3.000
 2B5  HAAC  CAA  HAAA  108.54  3.000
 2B5  HAAB  CAA  HAAA  108.58  3.000
 2B5  HAAC  CAA  OAQ   112.22  3.000
 2B5  HAAB  CAA  OAQ   106.59  3.000
 2B5  HAAA  CAA  OAQ   112.20  3.000
 2B5  HAE   CAE  CAH   119.62  3.000
 2B5  HAE   CAE  CAF   119.06  3.000
 2B5  CAH   CAE  CAF   121.33  3.000
 2B5  HAF   CAF  CAI   119.24  3.000
 2B5  HAF   CAF  CAE   119.17  3.000
 2B5  CAI   CAF  CAE   121.59  3.000
 2B5  HAG   CAG  CAU   120.80  3.000
 2B5  HAG   CAG  CAJ   118.28  3.000
 2B5  CAU   CAG  CAJ   120.92  3.000
 2B5  HAH   CAH  CAX   120.96  3.000
 2B5  HAH   CAH  CAE   120.93  3.000
 2B5  CAX   CAH  CAE   118.11  3.000
 2B5  HAI   CAI  CAZ   121.98  3.000
 2B5  HAI   CAI  CAF   121.86  3.000
 2B5  CAZ   CAI  CAF   116.17  3.000
 2B5  HAJ   CAJ  CBA   121.89  3.000
 2B5  HAJ   CAJ  CAG   119.70  3.000
 2B5  CBA   CAJ  CAG   118.41  3.000
 2B5  HAK   CAK  CAY   120.97  3.000
 2B5  HAK   CAK  CAU   119.98  3.000
 2B5  CAY   CAK  CAU   119.05  3.000
 2B5  HAL   CAL  CAY   127.48  3.000
 2B5  HAL   CAL  CAV   125.46  3.000
 2B5  CAY   CAL  CAV   107.06  3.000
 2B5  HAM   CAM  CAX   127.74  3.000
 2B5  HAM   CAM  CAW   126.35  3.000
 2B5  CAX   CAM  CAW   105.90  3.000
 2B5  HNAP  NAP  CAT   122.33  3.000
 2B5  HNAP  NAP  CAN   116.60  3.000
 2B5  CAT   NAP  CAN   120.48  3.000
 2B5  CAZ   OAR  CAW   106.83  3.000
 2B5  CAW   CAT  NAP   116.61  3.000
 2B5  CAW   CAT  OAC   119.13  3.000
 2B5  NAP   CAT  OAC   124.26  3.000
 2B5  OAQ   CAU  CAK   116.10  3.000
 2B5  OAQ   CAU  CAG   123.28  3.000
 2B5  CAK   CAU  CAG   120.62  3.000
 2B5  CAN   CAV  CAL   127.56  3.000
 2B5  CAN   CAV  N     122.50  3.000
 2B5  CAL   CAV  N     109.94  3.000
 2B5  CAT   CAW  OAR   119.39  3.000
 2B5  CAT   CAW  CAM   128.86  3.000
 2B5  OAR   CAW  CAM   111.75  3.000
 2B5  CAZ   CAX  CAM   105.38  3.000
 2B5  CAZ   CAX  CAH   119.22  3.000
 2B5  CAM   CAX  CAH   135.40  3.000
 2B5  CBA   CAY  CAL   106.29  3.000
 2B5  CBA   CAY  CAK   119.69  3.000
 2B5  CAL   CAY  CAK   134.02  3.000
 2B5  CAX   CAZ  OAR   110.13  3.000
 2B5  CAX   CAZ  CAI   123.59  3.000
 2B5  OAR   CAZ  CAI   126.27  3.000
 2B5  CAY   CBA  CAJ   121.31  3.000
 2B5  CAY   CBA  N     108.28  3.000
 2B5  CAJ   CBA  N     130.42  3.000
 2B5  HANA  CAN  HAN   106.51  3.000
 2B5  HANA  CAN  CAV   110.85  3.000
 2B5  HAN   CAN  CAV   108.19  3.000
 2B5  HANA  CAN  NAP   110.74  3.000
 2B5  HAN   CAN  NAP   109.70  3.000
 2B5  CAV   CAN  NAP   110.72  3.000
 2B5  CAU   OAQ  CAA   118.70  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
 2B5  CONST_01  CAG   CAJ  CBA  N     180.00   0.0  0
 2B5  CONST_02  CAK   CAY  CBA  N     180.00   0.0  0
 2B5  CONST_03  CAL   CAY  CBA  N       0.00   0.0  0
 2B5  CONST_04  CAY   CAL  CAV  N       0.00   0.0  0
 2B5  CONST_05  CAM   CAX  CAH  CAE   180.00   0.0  0
 2B5  CONST_06  CAZ   CAX  CAH  CAE     0.00   0.0  0
 2B5  CONST_07  CAZ   CAI  CAF  CAE     0.00   0.0  0
 2B5  CONST_08  CAX   CAH  CAE  CAF     0.00   0.0  0
 2B5  CONST_09  OAR   CAZ  CAI  CAF   180.00   0.0  0
 2B5  CONST_10  CAX   CAZ  CAI  CAF     0.00   0.0  0
 2B5  CONST_11  CAY   CAK  CAU  CAG     0.00   0.0  0
 2B5  CONST_12  CAY   CBA  CAJ  CAG     0.00   0.0  0
 2B5  CONST_13  CAI   CAF  CAE  CAH     0.00   0.0  0
 2B5  CONST_14  CAW   CAM  CAX  CAH   180.00   0.0  0
 2B5  CONST_15  CAI   CAZ  CAX  CAH     0.00   0.0  0
 2B5  CONST_16  OAR   CAZ  CAX  CAH   180.00   0.0  0
 2B5  CONST_17  CAW   OAR  CAZ  CAI   180.00   0.0  0
 2B5  CONST_18  CAM   CAX  CAZ  CAI   180.00   0.0  0
 2B5  CONST_19  CAK   CAU  CAG  CAJ     0.00   0.0  0
 2B5  CONST_20  CAV   N    CBA  CAJ   180.00   0.0  0
 2B5  CONST_21  CAK   CAY  CBA  CAJ     0.00   0.0  0
 2B5  CONST_22  CAL   CAY  CBA  CAJ   180.00   0.0  0
 2B5  CONST_23  CAV   CAL  CAY  CAK   180.00   0.0  0
 2B5  CONST_24  CAU   CAK  CAY  CAL   180.00   0.0  0
 2B5  CONST_25  CBA   N    CAV  CAL     0.00   0.0  0
 2B5  CONST_26  CAZ   OAR  CAW  CAM     0.00   0.0  0
 2B5  CONST_27  OAR   CAZ  CAX  CAM     0.00   0.0  0
 2B5  CONST_28  CAX   CAM  CAW  OAR     0.00   0.0  0
 2B5  CONST_29  CBA   CAJ  CAG  CAU     0.00   0.0  0
 2B5  CONST_30  CBA   CAY  CAK  CAU     0.00   0.0  0
 2B5  CONST_31  CAY   CBA  N    CAV     0.00   0.0  0
 2B5  CONST_32  CBA   CAY  CAL  CAV     0.00   0.0  0
 2B5  CONST_33  CAZ   CAX  CAM  CAW     0.00   0.0  0
 2B5  CONST_34  CAX   CAZ  OAR  CAW     0.00   0.0  0
 2B5  CONST_35  CAJ   CBA  N    CA      0.00   0.0  0
 2B5  CONST_36  CAY   CBA  N    CA    180.00   0.0  0
 2B5  CONST_37  CAL   CAV  N    CA    180.00   0.0  0
 2B5  CONST_38  OAQ   CAU  CAG  CAJ   180.00   0.0  0
 2B5  CONST_39  CBA   N    CAV  CAN   180.00   0.0  0
 2B5  CONST_40  CAY   CAL  CAV  CAN   180.00   0.0  0
 2B5  CONST_41  CAY   CAK  CAU  OAQ   180.00   0.0  0
 2B5  CONST_42  CAX   CAM  CAW  CAT   180.00   0.0  0
 2B5  CONST_43  CAZ   OAR  CAW  CAT   180.00   0.0  0
 2B5  CONST_44  HAJ   CAJ  CBA  N       0.00   0.0  0
 2B5  CONST_45  HAL   CAL  CAV  N     180.00   0.0  0
 2B5  CONST_46  HAI   CAI  CAF  CAE   180.00   0.0  0
 2B5  CONST_47  HAH   CAH  CAE  CAF   180.00   0.0  0
 2B5  CONST_48  HAK   CAK  CAU  CAG   180.00   0.0  0
 2B5  CONST_49  HAF   CAF  CAE  CAH   180.00   0.0  0
 2B5  CONST_50  HAM   CAM  CAX  CAH     0.00   0.0  0
 2B5  CONST_51  HAE   CAE  CAF  CAI   180.00   0.0  0
 2B5  CONST_52  HAG   CAG  CAU  CAK   180.00   0.0  0
 2B5  CONST_53  CAW   CAT  NAP  CAN   180.00   0.0  0
 2B5  CONST_54  HNAP  NAP  CAT  CAW     0.00   0.0  0
 2B5  CONST_55  CAN   NAP  CAT  OAC     0.00   0.0  0
 2B5  Var_01    CBA   N    CA   C     -82.19  30.0  2
 2B5  Var_02    NAP   CAN  CAV  N     -73.71  30.0  2
 2B5  Var_03    CAG   CAU  OAQ  CAA     0.60  30.0  2
 2B5  Var_04    CAM   CAW  CAT  OAC    -5.76  30.0  2
 2B5  Var_05    O     C    CA   N     -28.67  30.0  3
 2B5  Var_06    CAV   CAN  NAP  CAT  -164.06  30.0  1
 2B5  Var_07    HAAA  CAA  OAQ  CAU    61.59  30.0  3

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
 2B5  plan-1  CAE   0.020
 2B5  plan-1  CAF   0.020
 2B5  plan-1  CAH   0.020
 2B5  plan-1  CAI   0.020
 2B5  plan-1  CAM   0.020
 2B5  plan-1  OAR   0.020
 2B5  plan-1  CAT   0.020
 2B5  plan-1  CAW   0.020
 2B5  plan-1  CAX   0.020
 2B5  plan-1  CAZ   0.020
 2B5  plan-1  HAE   0.020
 2B5  plan-1  HAF   0.020
 2B5  plan-1  HAH   0.020
 2B5  plan-1  HAI   0.020
 2B5  plan-1  HAM   0.020
 2B5  plan-2  N     0.020
 2B5  plan-2  CA    0.020
 2B5  plan-2  CAG   0.020
 2B5  plan-2  CAJ   0.020
 2B5  plan-2  CAK   0.020
 2B5  plan-2  CAL   0.020
 2B5  plan-2  CAU   0.020
 2B5  plan-2  CAV   0.020
 2B5  plan-2  CAY   0.020
 2B5  plan-2  CBA   0.020
 2B5  plan-2  HAG   0.020
 2B5  plan-2  HAJ   0.020
 2B5  plan-2  HAK   0.020
 2B5  plan-2  HAL   0.020
 2B5  plan-2  CAN   0.020
 2B5  plan-2  OAQ   0.020
 2B5  plan-3  OAC   0.020
 2B5  plan-3  NAP   0.020
 2B5  plan-3  CAT   0.020
 2B5  plan-3  CAW   0.020
 2B5  plan-3  HNAP  0.020
 2B5  plan-3  CAN   0.020
 2B5  plan-4  C     0.020
 2B5  plan-4  O     0.020
 2B5  plan-4  CA    0.020
 2B5  plan-4  OXT   0.020

