# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Thu Apr 30 09:29:39 2020
#   Inital geometry file: a 38 line input string
#   Ligand name: thiophene-2-carboxylic acid
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: OC(=O)c1sccc1
#
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
 C21  C21  'thiophene-2-carboxylic acid'  ligand  12  8  .  2021-08-08  2021-08-08  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as GRAND
;

data_comp_C21
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
 C21  O8   O  O     0  -0.435   2.3654  -1.1205  -0.0189
 C21  C6   C  C     0   0.520   1.6271  -0.1652  -0.0248
 C21  O7   O  OH1   0  -0.601   2.0402   1.0959  -0.0490
 C21  C4   C  CR5   0  -0.315   0.1686  -0.2618  -0.0047
 C21  S5   S  S2    0   0.274  -0.8474   1.1274  -0.0182
 C21  C3   C  CR15  0  -0.180  -0.5638  -1.4175   0.0281
 C21  C2   C  CR15  0  -0.177  -1.9556  -1.1747   0.0430
 C21  C1   C  CR15  0  -0.448  -2.2496   0.1593   0.0207
 C21  HO7  H  HOH1  0   0.492   3.0084   1.1334  -0.0591
 C21  H3   H  HCR5  0   0.281  -0.1194  -2.4025   0.0415
 C21  H2   H  HCR5  0   0.279  -2.7059  -1.9506   0.0688
 C21  H1   H  HCR5  0   0.309  -3.2262   0.6192   0.0250

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
 C21  O8  C6   double    1.207  0.020  1.207
 C21  C6  O7   single    1.327  0.020  1.327
 C21  C6  C4   single    1.462  0.020  1.462
 C21  O7  HO7  single    0.850  0.020  0.980
 C21  C4  S5   aromatic  1.721  0.020  1.721
 C21  C4  C3   aromatic  1.369  0.020  1.369
 C21  S5  C1   aromatic  1.704  0.020  1.704
 C21  C3  C2   aromatic  1.413  0.020  1.413
 C21  C3  H3   single    0.930  0.020  1.080
 C21  C2  C1   aromatic  1.366  0.020  1.366
 C21  C2  H2   single    0.930  0.020  1.080
 C21  C1  H1   single    0.930  0.020  1.080

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
 C21  C4   C6  O7  111.93  3.000
 C21  C4   C6  O8  123.90  3.000
 C21  O7   C6  O8  124.17  3.000
 C21  HO7  O7  C6  110.36  3.000
 C21  C3   C4  S5  111.46  3.000
 C21  C3   C4  C6  126.16  3.000
 C21  S5   C4  C6  122.38  3.000
 C21  C1   S5  C4   91.55  3.000
 C21  H3   C3  C2  124.17  3.000
 C21  H3   C3  C4  123.36  3.000
 C21  C2   C3  C4  112.47  3.000
 C21  H2   C2  C1  123.55  3.000
 C21  H2   C2  C3  124.14  3.000
 C21  C1   C2  C3  112.31  3.000
 C21  H1   C1  C2  127.63  3.000
 C21  H1   C1  S5  120.16  3.000
 C21  C2   C1  S5  112.21  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
 C21  CONST_01  C2   C1  S5  C4     0.00   0.0  0
 C21  CONST_02  C1   C2  C3  C4     0.00   0.0  0
 C21  CONST_03  C2   C3  C4  S5     0.00   0.0  0
 C21  CONST_04  C3   C2  C1  S5     0.00   0.0  0
 C21  CONST_05  C1   S5  C4  C3     0.00   0.0  0
 C21  CONST_06  C1   S5  C4  C6   180.00   0.0  0
 C21  CONST_07  C2   C3  C4  C6   180.00   0.0  0
 C21  CONST_08  H1   C1  S5  C4   180.00   0.0  0
 C21  CONST_09  H2   C2  C3  C4   180.00   0.0  0
 C21  CONST_10  H3   C3  C4  S5   180.00   0.0  0
 C21  CONST_11  HO7  O7  C6  C4   180.00   0.0  0
 C21  Var_01    S5   C4  C6  O8  -179.83  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
 C21  plan-1  C6   0.020
 C21  plan-1  C4   0.020
 C21  plan-1  S5   0.020
 C21  plan-1  C3   0.020
 C21  plan-1  C2   0.020
 C21  plan-1  C1   0.020
 C21  plan-1  H3   0.020
 C21  plan-1  H2   0.020
 C21  plan-1  H1   0.020
 C21  plan-2  O8   0.020
 C21  plan-2  C6   0.020
 C21  plan-2  O7   0.020
 C21  plan-2  C4   0.020
 C21  plan-2  HO7  0.020

