# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Sat Apr  4 12:58:15 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  20  11  .  2021-08-04  2021-08-04  
;
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   0.186  -1.0308   0.2143  -2.1912
 4TB  C2   C  CR5    0  -0.130   0.3953  -0.4368  -1.4652
 4TB  C3   C  CR15   0  -0.250   1.4644  -0.2699  -2.2947
 4TB  C4   C  CR15   0  -0.184   1.1366   0.3807  -3.5181
 4TB  C5   C  CR15   0  -0.475  -0.1821   0.7012  -3.6022
 4TB  C6   C  CH2    0  -0.493   0.3599  -1.0513  -0.1045
 4TB  C7   C  CH2    0  -0.402   0.0443  -0.0566   1.0150
 4TB  C8   C  CH2    0  -0.586   0.0628  -0.7206   2.3814
 4TB  C9   C  C      0   0.411  -0.2147   0.2026   3.5813
 4TB  O1   O  OC    -1  -0.633  -0.2586  -0.3551   4.6983
 4TB  O2   O  O      0  -0.608  -0.3666   1.4195   3.3580
 4TB  H3   H  HCR5   0   0.256   2.4605  -0.6038  -2.0369
 4TB  H4   H  HCR5   0   0.262   1.8533   0.5976  -4.2975
 4TB  H5   H  HCR5   0   0.290  -0.7004   1.1920  -4.4113
 4TB  H61  H  HCH2   0   0.244   1.3353  -1.5092   0.0793
 4TB  H62  H  HCH2   0   0.242  -0.3691  -1.8678  -0.0826
 4TB  H71  H  HCH2   0   0.211  -0.9336   0.3975   0.8335
 4TB  H72  H  HCH2   0   0.217   0.7695   0.7598   0.9831
 4TB  H81  H  HCH2   0   0.222   1.0361  -1.2000   2.5419
 4TB  H82  H  HCH2   0   0.220  -0.6625  -1.5421   2.4034

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  1.728  0.020  1.728
 4TB  S1  C5   aromatic  1.717  0.020  1.717
 4TB  C2  C3   aromatic  1.363  0.020  1.363
 4TB  C2  C6   single    1.494  0.020  1.494
 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    1.530  0.020  1.530
 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    1.539  0.020  1.539
 4TB  C8  H81  single    0.970  0.020  1.090
 4TB  C8  H82  single    0.970  0.020  1.090
 4TB  C9  O1   deloc     1.249  0.020  1.249
 4TB  C9  O2   deloc     1.246  0.020  1.246

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    92.53  3.000
 4TB  C6   C2  C3   128.55  3.000
 4TB  C6   C2  S1   121.22  3.000
 4TB  C3   C2  S1   110.21  3.000
 4TB  H3   C3  C4   123.90  3.000
 4TB  H3   C3  C2   122.64  3.000
 4TB  C4   C3  C2   113.46  3.000
 4TB  H4   C4  C5   123.45  3.000
 4TB  H4   C4  C3   123.96  3.000
 4TB  C5   C4  C3   112.59  3.000
 4TB  H5   C5  C4   128.28  3.000
 4TB  H5   C5  S1   120.51  3.000
 4TB  C4   C5  S1   111.21  3.000
 4TB  H62  C6  H61  106.17  3.000
 4TB  H62  C6  C7   109.44  3.000
 4TB  H61  C6  C7   109.47  3.000
 4TB  H62  C6  C2   109.93  3.000
 4TB  H61  C6  C2   107.72  3.000
 4TB  C7   C6  C2   113.82  3.000
 4TB  H72  C7  H71  106.18  3.000
 4TB  H72  C7  C8   110.17  3.000
 4TB  H71  C7  C8   109.98  3.000
 4TB  H72  C7  C6   109.12  3.000
 4TB  H71  C7  C6   109.44  3.000
 4TB  C8   C7  C6   111.79  3.000
 4TB  H82  C8  H81  104.88  3.000
 4TB  H82  C8  C9   108.33  3.000
 4TB  H81  C8  C9   107.95  3.000
 4TB  H82  C8  C7   109.73  3.000
 4TB  H81  C8  C7   109.48  3.000
 4TB  C9   C8  C7   115.90  3.000
 4TB  O2   C9  O1   126.27  3.000
 4TB  O2   C9  C8   117.90  3.000
 4TB  O1   C9  C8   115.83  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  Var_01    C7  C6  C2  S1   -66.09  30.0  2
 4TB  Var_02    C8  C7  C6  C2  -178.21  30.0  3
 4TB  Var_03    C9  C8  C7  C6   178.80  30.0  3
 4TB  Var_04    O1  C9  C8  C7   176.91  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

