# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Sun Apr 26 07:17:59 2020
#   Inital geometry file: a 56 line input string
#   Ligand name: 4-thiophen-2-ylbutanoic acid
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: OC(=O)CCCc1sccc1
#
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
 4TB  4TB  '4-thiophen-2-ylbutanoic acid'  ligand  21  11  .  2021-08-05  2021-08-05  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as GRAND
;

data_comp_4TB
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
 4TB  S1   S  S2    0   0.192  -1.0561   0.2262  -2.2076
 4TB  C2   C  CR5   0  -0.136   0.3564  -0.4360  -1.4672
 4TB  C3   C  CR15  0  -0.245   1.4364  -0.2798  -2.2842
 4TB  C4   C  CR15  0  -0.183   1.1271   0.3723  -3.5113
 4TB  C5   C  CR15  0  -0.473  -0.1878   0.7048  -3.6086
 4TB  C6   C  CH2   0  -0.497   0.3058  -1.0451  -0.1046
 4TB  C7   C  CH2   0  -0.417   0.0443  -0.0245   1.0042
 4TB  C8   C  CH2   0  -0.584   0.0654  -0.6892   2.3703
 4TB  C9   C  C     0   0.549  -0.1788   0.2617   3.5083
 4TB  O1   O  OH1   0  -0.597  -0.0889  -0.3468   4.6875
 4TB  O2   O  O     0  -0.444  -0.4289   1.4358   3.3937
 4TB  H3   H  HCR5  0   0.258   2.4266  -0.6227  -2.0156
 4TB  H4   H  HCR5  0   0.263   1.8542   0.5817  -4.2830
 4TB  H5   H  HCR5  0   0.291  -0.6935   1.1996  -4.4233
 4TB  H61  H  HCH2  0   0.254   1.2624  -1.5419   0.0751
 4TB  H62  H  HCH2  0   0.253  -0.4583  -1.8273  -0.0689
 4TB  H71  H  HCH2  0   0.235  -0.9214   0.4586   0.8392
 4TB  H72  H  HCH2  0   0.242   0.8014   0.7611   0.9552
 4TB  H81  H  HCH2  0   0.279   1.0245  -1.1884   2.5406
 4TB  H82  H  HCH2  0   0.281  -0.6887  -1.4815   2.4245
 4TB  HO1  H  HOH1  0   0.479  -0.2544   0.2886   5.3998

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
 4TB  S1  C2   aromatic  1.727  0.020  1.727
 4TB  S1  C5   aromatic  1.716  0.020  1.716
 4TB  C2  C3   aromatic  1.363  0.020  1.363
 4TB  C2  C6   single    1.493  0.020  1.493
 4TB  C3  C4   aromatic  1.424  0.020  1.424
 4TB  C3  H3   single    0.930  0.020  1.080
 4TB  C4  C5   aromatic  1.360  0.020  1.360
 4TB  C4  H4   single    0.930  0.020  1.080
 4TB  C5  H5   single    0.930  0.020  1.080
 4TB  C6  C7   single    1.529  0.020  1.529
 4TB  C6  H61  single    0.970  0.020  1.090
 4TB  C6  H62  single    0.970  0.020  1.090
 4TB  C7  C8   single    1.519  0.020  1.519
 4TB  C7  H71  single    0.970  0.020  1.090
 4TB  C7  H72  single    0.970  0.020  1.090
 4TB  C8  C9   single    1.503  0.020  1.503
 4TB  C8  H81  single    0.970  0.020  1.090
 4TB  C8  H82  single    0.970  0.020  1.090
 4TB  C9  O1   single    1.330  0.020  1.330
 4TB  C9  O2   double    1.206  0.020  1.206
 4TB  O1  HO1  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
 4TB  C5   S1  C2    92.47  3.000
 4TB  C6   C2  C3   128.35  3.000
 4TB  C6   C2  S1   121.33  3.000
 4TB  C3   C2  S1   110.31  3.000
 4TB  H3   C3  C4   123.93  3.000
 4TB  H3   C3  C2   122.68  3.000
 4TB  C4   C3  C2   113.39  3.000
 4TB  H4   C4  C5   123.51  3.000
 4TB  H4   C4  C3   123.92  3.000
 4TB  C5   C4  C3   112.57  3.000
 4TB  H5   C5  C4   128.27  3.000
 4TB  H5   C5  S1   120.47  3.000
 4TB  C4   C5  S1   111.26  3.000
 4TB  H62  C6  H61  106.32  3.000
 4TB  H62  C6  C7   109.51  3.000
 4TB  H61  C6  C7   109.50  3.000
 4TB  H62  C6  C2   110.19  3.000
 4TB  H61  C6  C2   107.81  3.000
 4TB  C7   C6  C2   113.27  3.000
 4TB  H72  C7  H71  106.73  3.000
 4TB  H72  C7  C8   110.21  3.000
 4TB  H71  C7  C8   109.97  3.000
 4TB  H72  C7  C6   109.20  3.000
 4TB  H71  C7  C6   109.68  3.000
 4TB  C8   C7  C6   110.95  3.000
 4TB  H82  C8  H81  105.42  3.000
 4TB  H82  C8  C9   107.96  3.000
 4TB  H81  C8  C9   108.25  3.000
 4TB  H82  C8  C7   110.57  3.000
 4TB  H81  C8  C7   110.58  3.000
 4TB  C9   C8  C7   113.69  3.000
 4TB  O2   C9  O1   122.94  3.000
 4TB  O2   C9  C8   125.29  3.000
 4TB  O1   C9  C8   111.77  3.000
 4TB  HO1  O1  C9   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
 4TB  CONST_01  C4   C3  C2  S1     0.00   0.0  0
 4TB  CONST_02  C3   C4  C5  S1     0.00   0.0  0
 4TB  CONST_03  C4   C5  S1  C2     0.00   0.0  0
 4TB  CONST_04  C5   C4  C3  C2     0.00   0.0  0
 4TB  CONST_05  C5   S1  C2  C3     0.00   0.0  0
 4TB  CONST_06  C6   C2  C3  C4   180.00   0.0  0
 4TB  CONST_07  C6   C2  S1  C5   180.00   0.0  0
 4TB  CONST_08  H3   C3  C2  S1   180.00   0.0  0
 4TB  CONST_09  H4   C4  C5  S1   180.00   0.0  0
 4TB  CONST_10  H5   C5  S1  C2   180.00   0.0  0
 4TB  CONST_11  HO1  O1  C9  C8   180.00   0.0  0
 4TB  Var_01    C7   C6  C2  S1   -68.29  30.0  2
 4TB  Var_02    C8   C7  C6  C2  -177.45  30.0  3
 4TB  Var_03    C9   C8  C7  C6   179.71  30.0  3
 4TB  Var_04    O1   C9  C8  C7  -177.01  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
 4TB  plan-1  S1   0.020
 4TB  plan-1  C2   0.020
 4TB  plan-1  C3   0.020
 4TB  plan-1  C4   0.020
 4TB  plan-1  C5   0.020
 4TB  plan-1  C6   0.020
 4TB  plan-1  H3   0.020
 4TB  plan-1  H4   0.020
 4TB  plan-1  H5   0.020
 4TB  plan-2  C8   0.020
 4TB  plan-2  C9   0.020
 4TB  plan-2  O1   0.020
 4TB  plan-2  O2   0.020
 4TB  plan-2  HO1  0.020

