# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Tue Mar 17 21:56:30 2020
#   Inital geometry file: a 64 line input string
#   Ligand name: 3-(1-benzothiophen-2-yl)propanoic acid
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: OC(=O)CCc1sc2ccccc2c1
#
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
 0OB  0OB  '3-(1-benzothiophen-2-yl)propanoic acid'  ligand  23  14  .  2021-08-03  2021-08-03  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as GRAND
;

data_comp_0OB
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
 0OB  CAU  C  C      0   0.419   4.1322   0.0188  -0.2330
 0OB  OAC  O  O      0  -0.605   4.5413  -0.0541   0.9417
 0OB  CAM  C  CH2    0  -0.583   2.6096   0.0189  -0.4644
 0OB  CAN  C  CH2    0  -0.496   1.7671  -0.2018   0.7893
 0OB  CAW  C  CR5    0  -0.127   0.3010  -0.1991   0.5113
 0OB  CAK  C  CR15   0  -0.276  -0.5859  -1.2102   0.6616
 0OB  SAS  S  S2     0   0.188  -0.4618   1.2428  -0.1123
 0OB  CAX  C  CR56   0   0.219  -1.9251  -0.8624   0.2808
 0OB  CAY  C  CR56   0  -0.225  -2.0119   0.4670  -0.1694
 0OB  CAJ  C  CR16   0  -0.279  -3.2158   1.0222  -0.5925
 0OB  CAH  C  CR16   0  -0.275  -4.3487   0.2294  -0.5612
 0OB  CAG  C  CR16   0  -0.256  -4.2833  -1.0960  -0.1149
 0OB  CAI  C  CR16   0  -0.327  -3.0860  -1.6435   0.3033
 0OB  H2   H  HCH2   0   0.230   2.3422   0.9741  -0.9296
 0OB  H3   H  HCH2   0   0.235   2.3647  -0.7434  -1.2105
 0OB  H4   H  HCH2   0   0.245   2.0204  -1.1603   1.2456
 0OB  H5   H  HCH2   0   0.246   2.0017   0.5659   1.5306
 0OB  H6   H  HCR5   0   0.260  -0.3029  -2.1857   1.0345
 0OB  H7   H  HCR6   0   0.265  -3.2671   2.0468  -0.9377
 0OB  H8   H  HCR6   0   0.258  -5.2959   0.6407  -0.8842
 0OB  H9   H  HCR6   0   0.256  -5.1829  -1.6973  -0.0959
 0OB  H10  H  HCR6   0   0.254  -3.0420  -2.6689   0.6489
 0OB  O1   O  OC    -1  -0.627   4.8345   0.1055  -1.2610

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
 0OB  CAM  CAN  single    1.526  0.020  1.526
 0OB  CAM  CAU  single    1.540  0.020  1.540
 0OB  CAN  CAW  single    1.492  0.020  1.492
 0OB  CAU  OAC  deloc     1.246  0.020  1.246
 0OB  CAW  CAK  aromatic  1.353  0.020  1.353
 0OB  CAW  SAS  aromatic  1.746  0.020  1.746
 0OB  CAK  CAX  aromatic  1.435  0.020  1.435
 0OB  SAS  CAY  aromatic  1.734  0.020  1.734
 0OB  CAX  CAY  aromatic  1.406  0.020  1.406
 0OB  CAX  CAI  aromatic  1.399  0.020  1.399
 0OB  CAY  CAJ  aromatic  1.392  0.020  1.392
 0OB  CAI  CAG  aromatic  1.381  0.020  1.381
 0OB  CAJ  CAH  aromatic  1.383  0.020  1.383
 0OB  CAG  CAH  aromatic  1.400  0.020  1.400
 0OB  CAM  H2   single    0.970  0.020  1.090
 0OB  CAM  H3   single    0.970  0.020  1.090
 0OB  CAN  H4   single    0.970  0.020  1.090
 0OB  CAN  H5   single    0.970  0.020  1.090
 0OB  CAK  H6   single    0.930  0.020  1.080
 0OB  CAJ  H7   single    0.930  0.020  1.080
 0OB  CAH  H8   single    0.930  0.020  1.080
 0OB  CAG  H9   single    0.930  0.020  1.080
 0OB  CAI  H10  single    0.930  0.020  1.080
 0OB  CAU  O1   deloc     1.248  0.020  1.248

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
 0OB  O1   CAU  CAM  115.63  3.000
 0OB  O1   CAU  OAC  126.58  3.000
 0OB  CAM  CAU  OAC  117.79  3.000
 0OB  H3   CAM  H2   105.25  3.000
 0OB  H3   CAM  CAN  109.62  3.000
 0OB  H2   CAM  CAN  109.88  3.000
 0OB  H3   CAM  CAU  108.88  3.000
 0OB  H2   CAM  CAU  107.77  3.000
 0OB  CAN  CAM  CAU  114.98  3.000
 0OB  H5   CAN  H4   106.47  3.000
 0OB  H5   CAN  CAW  109.63  3.000
 0OB  H4   CAN  CAW  107.91  3.000
 0OB  H5   CAN  CAM  109.70  3.000
 0OB  H4   CAN  CAM  110.02  3.000
 0OB  CAW  CAN  CAM  112.89  3.000
 0OB  SAS  CAW  CAK  111.73  3.000
 0OB  SAS  CAW  CAN  119.81  3.000
 0OB  CAK  CAW  CAN  128.45  3.000
 0OB  H6   CAK  CAX  123.65  3.000
 0OB  H6   CAK  CAW  122.71  3.000
 0OB  CAX  CAK  CAW  113.64  3.000
 0OB  CAY  SAS  CAW   91.88  3.000
 0OB  CAI  CAX  CAY  118.78  3.000
 0OB  CAI  CAX  CAK  129.39  3.000
 0OB  CAY  CAX  CAK  111.82  3.000
 0OB  CAJ  CAY  CAX  121.86  3.000
 0OB  CAJ  CAY  SAS  127.21  3.000
 0OB  CAX  CAY  SAS  110.92  3.000
 0OB  H7   CAJ  CAH  120.73  3.000
 0OB  H7   CAJ  CAY  121.04  3.000
 0OB  CAH  CAJ  CAY  118.23  3.000
 0OB  H8   CAH  CAG  119.73  3.000
 0OB  H8   CAH  CAJ  119.50  3.000
 0OB  CAG  CAH  CAJ  120.77  3.000
 0OB  H9   CAG  CAI  119.67  3.000
 0OB  H9   CAG  CAH  119.52  3.000
 0OB  CAI  CAG  CAH  120.81  3.000
 0OB  H10  CAI  CAG  120.47  3.000
 0OB  H10  CAI  CAX  119.99  3.000
 0OB  CAG  CAI  CAX  119.54  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
 0OB  CONST_01  CAY  CAX  CAK  CAW     0.00   0.0  0
 0OB  CONST_02  CAI  CAX  CAK  CAW   180.00   0.0  0
 0OB  CONST_03  CAX  CAY  SAS  CAW     0.00   0.0  0
 0OB  CONST_04  CAJ  CAY  SAS  CAW   180.00   0.0  0
 0OB  CONST_05  CAY  SAS  CAW  CAK     0.00   0.0  0
 0OB  CONST_06  SAS  CAY  CAX  CAK     0.00   0.0  0
 0OB  CONST_07  CAJ  CAY  CAX  CAK   180.00   0.0  0
 0OB  CONST_08  CAG  CAI  CAX  CAK   180.00   0.0  0
 0OB  CONST_09  CAX  CAK  CAW  SAS     0.00   0.0  0
 0OB  CONST_10  CAI  CAX  CAY  SAS   180.00   0.0  0
 0OB  CONST_11  CAH  CAJ  CAY  SAS   180.00   0.0  0
 0OB  CONST_12  CAH  CAJ  CAY  CAX     0.00   0.0  0
 0OB  CONST_13  CAH  CAG  CAI  CAX     0.00   0.0  0
 0OB  CONST_14  CAG  CAI  CAX  CAY     0.00   0.0  0
 0OB  CONST_15  CAG  CAH  CAJ  CAY     0.00   0.0  0
 0OB  CONST_16  CAI  CAX  CAY  CAJ     0.00   0.0  0
 0OB  CONST_17  CAI  CAG  CAH  CAJ     0.00   0.0  0
 0OB  CONST_18  CAX  CAK  CAW  CAN   180.00   0.0  0
 0OB  CONST_19  CAY  SAS  CAW  CAN   180.00   0.0  0
 0OB  CONST_20  H10  CAI  CAX  CAK     0.00   0.0  0
 0OB  CONST_21  H6   CAK  CAW  SAS   180.00   0.0  0
 0OB  CONST_22  H7   CAJ  CAY  SAS     0.00   0.0  0
 0OB  CONST_23  H9   CAG  CAI  CAX   180.00   0.0  0
 0OB  CONST_24  H8   CAH  CAJ  CAY   180.00   0.0  0
 0OB  Var_01    CAK  CAW  CAN  CAM   116.24  30.0  2
 0OB  Var_02    CAW  CAN  CAM  CAU  -179.75  30.0  3
 0OB  Var_03    CAN  CAM  CAU  OAC    -5.39  30.0  2

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
 0OB  plan-1  CAN  0.020
 0OB  plan-1  CAW  0.020
 0OB  plan-1  CAK  0.020
 0OB  plan-1  SAS  0.020
 0OB  plan-1  CAX  0.020
 0OB  plan-1  CAY  0.020
 0OB  plan-1  CAJ  0.020
 0OB  plan-1  CAH  0.020
 0OB  plan-1  CAG  0.020
 0OB  plan-1  CAI  0.020
 0OB  plan-1  H6   0.020
 0OB  plan-1  H7   0.020
 0OB  plan-1  H8   0.020
 0OB  plan-1  H9   0.020
 0OB  plan-1  H10  0.020
 0OB  plan-2  CAU  0.020
 0OB  plan-2  OAC  0.020
 0OB  plan-2  CAM  0.020
 0OB  plan-2  O1   0.020

