# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Mon May  4 11:45:03 2020
#   Inital geometry file: a 55 line input string
#   Ligand name: 3-(acetylamino)thiophene-2-carboxylic acid
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CC(=O)Nc1ccsc1C(O)=O
#
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
 GV9  GV9  '3-(acetylamino)thiophene-2-carboxylic acid'  ligand  19  12  .  2021-08-10  2022-11-17
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as GRAND
;

data_comp_GV9
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
 GV9  O11   O  O     0  -0.454  -3.1676  -1.0078  -0.0509
 GV9  C10   C  C     0   0.509  -2.7565   0.1342  -0.0075
 GV9  C12   C  CH3   0  -0.791  -3.6612   1.3351   0.0652
 GV9  N9    N  NH1   0  -0.735  -1.4278   0.4573   0.0078
 GV9  C3    C  CR5   0   0.442  -0.3469  -0.3973  -0.0035
 GV9  C4    C  CR15  0  -0.209  -0.3915  -1.8208  -0.0128
 GV9  C5    C  CR15  0  -0.438   0.8550  -2.3698  -0.0224
 GV9  S1    S  S2    0   0.275   2.1011  -1.2139  -0.0218
 GV9  C2    C  CR5   0  -0.441   0.9562   0.0758  -0.0081
 GV9  C6    C  C     0   0.564   1.3762   1.4624  -0.0001
 GV9  O7    O  O     0  -0.463   0.6106   2.4070   0.0122
 GV9  O8    O  OH1   0  -0.598   2.6956   1.5918  -0.0062
 GV9  H12   H  HCH3  0   0.280  -3.7086   1.6935   1.0954
 GV9  H12A  H  HCH3  0   0.264  -3.3016   2.1588  -0.5508
 GV9  H12B  H  HCH3  0   0.271  -4.6660   1.0677  -0.2502
 GV9  HN9   H  HNH1  0   0.423  -1.1881   1.4405   0.0340
 GV9  H4    H  HCR5  0   0.295  -1.2914  -2.4103  -0.0138
 GV9  H5    H  HCR5  0   0.313   1.0906  -3.4230  -0.0349
 GV9  HO8   H  HOH1  0   0.493   2.9429   2.5287   0.0028

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
 GV9  C10  O11   double    1.215  0.020  1.215
 GV9  C12  C10   single    1.505  0.020  1.505
 GV9  C10  N9    single    1.367  0.020  1.367
 GV9  C12  H12   single    0.970  0.020  1.090
 GV9  C12  H12A  single    0.970  0.020  1.090
 GV9  C12  H12B  single    0.970  0.020  1.090
 GV9  N9   C3    single    1.378  0.020  1.378
 GV9  N9   HN9   single    0.860  0.020  1.020
 GV9  C4   C3    aromatic  1.424  0.020  1.424
 GV9  C3   C2    aromatic  1.386  0.020  1.386
 GV9  C4   C5    aromatic  1.362  0.020  1.362
 GV9  C4   H4    single    0.930  0.020  1.080
 GV9  C5   S1    aromatic  1.700  0.020  1.700
 GV9  C5   H5    single    0.930  0.020  1.080
 GV9  C2   S1    aromatic  1.725  0.020  1.725
 GV9  C2   C6    single    1.449  0.020  1.449
 GV9  O7   C6    double    1.216  0.020  1.216
 GV9  C6   O8    single    1.326  0.020  1.326
 GV9  O8   HO8   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
 GV9  N9    C10  C12   113.26  3.000
 GV9  N9    C10  O11   123.47  3.000
 GV9  C12   C10  O11   123.26  3.000
 GV9  H12B  C12  H12A  109.10  3.000
 GV9  H12B  C12  H12   108.33  3.000
 GV9  H12A  C12  H12   107.44  3.000
 GV9  H12B  C12  C10   110.20  3.000
 GV9  H12A  C12  C10   112.18  3.000
 GV9  H12   C12  C10   109.48  3.000
 GV9  HN9   N9   C3    114.63  3.000
 GV9  HN9   N9   C10   117.38  3.000
 GV9  C3    N9   C10   127.99  3.000
 GV9  C2    C3   C4    111.74  3.000
 GV9  C2    C3   N9    121.72  3.000
 GV9  C4    C3   N9    126.54  3.000
 GV9  H4    C4   C5    123.00  3.000
 GV9  H4    C4   C3    125.02  3.000
 GV9  C5    C4   C3    111.98  3.000
 GV9  H5    C5   S1    120.24  3.000
 GV9  H5    C5   C4    126.38  3.000
 GV9  S1    C5   C4    113.38  3.000
 GV9  C2    S1   C5     91.25  3.000
 GV9  C6    C2   S1    121.56  3.000
 GV9  C6    C2   C3    126.80  3.000
 GV9  S1    C2   C3    111.64  3.000
 GV9  O8    C6   O7    123.42  3.000
 GV9  O8    C6   C2    112.45  3.000
 GV9  O7    C6   C2    124.13  3.000
 GV9  HO8   O8   C6    110.38  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
 GV9  CONST_01  S1   C5   C4   C3     0.00   0.0  0
 GV9  CONST_02  C5   S1   C2   C3     0.00   0.0  0
 GV9  CONST_03  S1   C2   C3   C4     0.00   0.0  0
 GV9  CONST_04  C2   S1   C5   C4     0.00   0.0  0
 GV9  CONST_05  C2   C3   C4   C5     0.00   0.0  0
 GV9  CONST_06  C5   C4   C3   N9   180.00   0.0  0
 GV9  CONST_07  S1   C2   C3   N9   180.00   0.0  0
 GV9  CONST_08  C6   C2   C3   C4   180.00   0.0  0
 GV9  CONST_09  C6   C2   S1   C5   180.00   0.0  0
 GV9  CONST_10  H5   C5   C4   C3   180.00   0.0  0
 GV9  CONST_11  H4   C4   C5   S1   180.00   0.0  0
 GV9  CONST_12  C4   C3   N9   C10    0.00   0.0  0
 GV9  CONST_13  C2   C3   N9   C10  180.00   0.0  0
 GV9  CONST_14  HN9  N9   C3   C4   180.00   0.0  0
 GV9  CONST_15  C3   N9   C10  O11    0.00   0.0  0
 GV9  CONST_16  C3   N9   C10  C12  180.00   0.0  0
 GV9  CONST_17  HO8  O8   C6   C2   180.00   0.0  0
 GV9  Var_01    O7   C6   C2   C3     0.01  30.0  2
 GV9  Var_02    H12  C12  C10  O11  100.58  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
 GV9  plan-1  N9   0.020
 GV9  plan-1  C3   0.020
 GV9  plan-1  C4   0.020
 GV9  plan-1  C5   0.020
 GV9  plan-1  S1   0.020
 GV9  plan-1  C2   0.020
 GV9  plan-1  C6   0.020
 GV9  plan-1  H4   0.020
 GV9  plan-1  H5   0.020
 GV9  plan-2  O11  0.020
 GV9  plan-2  C10  0.020
 GV9  plan-2  C12  0.020
 GV9  plan-2  N9   0.020
 GV9  plan-2  C3   0.020
 GV9  plan-2  HN9  0.020
 GV9  plan-3  C2   0.020
 GV9  plan-3  C6   0.020
 GV9  plan-3  O7   0.020
 GV9  plan-3  O8   0.020
 GV9  plan-3  HO8  0.020

