# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Tue May  5 12:08:46 2020
#   Inital geometry file: a 60 line input string
#   Ligand name: 4-(5-amino-1,3,4-thiadiazol-2-yl)benzoic acid
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: Nc1sc(nn1)c2ccc(cc2)C(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
 TID  TID  '4-(5-amino-1,3,4-thiadiazol-2-yl)benzoic acid'  ligand  21  15  .  2021-08-23  2021-08-23  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_TID
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
 TID  C1    C  CR16   0  -0.271   0.7230   1.3198  -0.0325
 TID  C2    C  CR6    0   0.099  -0.0782   0.1755  -0.0015
 TID  C3    C  CR16   0  -0.315   0.5412  -1.0740   0.0110
 TID  C4    C  CR16   0  -0.269   1.9229  -1.1756  -0.0098
 TID  C5    C  CR6    0  -0.104   2.7257  -0.0397  -0.0420
 TID  C6    C  CR16   0  -0.272   2.1012   1.2069  -0.0516
 TID  C13   C  C      0   0.399   4.2453  -0.1541  -0.0677
 TID  O15   O  O      0  -0.590   4.7163  -1.3071  -0.0620
 TID  O17   O  OC    -1  -0.590   4.8813   0.9162  -0.0932
 TID  C19   C  CR5    0   0.025  -1.5309   0.3078   0.0148
 TID  N21   N  N      0  -0.264  -2.1661   1.4291  -0.0073
 TID  N22   N  N      0  -0.301  -3.5068   1.3197   0.0051
 TID  C23   C  CR5    0   0.298  -3.9093   0.0817   0.0437
 TID  S24   S  S2     0   0.154  -2.6081  -1.0665   0.0636
 TID  N30   N  NH2    0  -0.821  -5.1988  -0.2959   0.1200
 TID  H1    H  HCR6   0   0.253   0.2616   2.2985  -0.0419
 TID  H3    H  HCR6   0   0.249  -0.0493  -1.9830   0.0368
 TID  H4    H  HCR6   0   0.250   2.3830  -2.1544  -0.0018
 TID  H6    H  HCR6   0   0.249   2.7077   2.1025  -0.0738
 TID  HN30  H  HNH2   0   0.407  -5.8824   0.4102  -0.1042
 TID  HN3A  H  HNH2   0   0.413  -5.4542  -1.2290  -0.1555

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
 TID  C1   C2    aromatic  1.397  0.020  1.397
 TID  C1   C6    aromatic  1.383  0.020  1.383
 TID  C2   C3    aromatic  1.395  0.020  1.395
 TID  C2   C19   single    1.459  0.020  1.459
 TID  C3   C4    aromatic  1.386  0.020  1.386
 TID  C4   C5    aromatic  1.391  0.020  1.391
 TID  C5   C6    aromatic  1.394  0.020  1.394
 TID  C5   C13   single    1.524  0.020  1.524
 TID  C13  O15   deloc     1.245  0.020  1.245
 TID  C13  O17   deloc     1.245  0.020  1.245
 TID  C19  N21   aromatic  1.289  0.020  1.289
 TID  C19  S24   aromatic  1.747  0.020  1.747
 TID  N21  N22   aromatic  1.345  0.020  1.345
 TID  N22  C23   aromatic  1.302  0.020  1.302
 TID  C23  S24   aromatic  1.735  0.020  1.735
 TID  C23  N30   single    1.346  0.020  1.346
 TID  C1   H1    single    0.930  0.020  1.080
 TID  C3   H3    single    0.930  0.020  1.080
 TID  C4   H4    single    0.930  0.020  1.080
 TID  C6   H6    single    0.930  0.020  1.080
 TID  N30  HN30  single    0.890  0.020  1.040
 TID  N30  HN3A  single    0.890  0.020  1.040

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
 TID  H1    C1   C6    119.91  3.000
 TID  H1    C1   C2    119.76  3.000
 TID  C6    C1   C2    120.33  3.000
 TID  C19   C2   C3    121.56  3.000
 TID  C19   C2   C1    119.80  3.000
 TID  C3    C2   C1    118.64  3.000
 TID  H3    C3   C4    118.81  3.000
 TID  H3    C3   C2    120.63  3.000
 TID  C4    C3   C2    120.56  3.000
 TID  H4    C4   C5    119.57  3.000
 TID  H4    C4   C3    119.37  3.000
 TID  C5    C4   C3    121.06  3.000
 TID  C13   C5   C6    120.91  3.000
 TID  C13   C5   C4    120.96  3.000
 TID  C6    C5   C4    118.14  3.000
 TID  H6    C6   C5    119.28  3.000
 TID  H6    C6   C1    119.43  3.000
 TID  C5    C6   C1    121.28  3.000
 TID  O17   C13  O15   127.06  3.000
 TID  O17   C13  C5    116.42  3.000
 TID  O15   C13  C5    116.52  3.000
 TID  S24   C19  N21   112.40  3.000
 TID  S24   C19  C2    122.89  3.000
 TID  N21   C19  C2    124.71  3.000
 TID  N22   N21  C19   114.85  3.000
 TID  C23   N22  N21   112.68  3.000
 TID  N30   C23  S24   122.15  3.000
 TID  N30   C23  N22   124.36  3.000
 TID  S24   C23  N22   113.42  3.000
 TID  C23   S24  C19    86.65  3.000
 TID  HN3A  N30  HN30  114.62  3.000
 TID  HN3A  N30  C23   119.21  3.000
 TID  HN30  N30  C23   116.15  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
 TID  CONST_01  C4   C3   C2   C1     0.00   0.0  0
 TID  CONST_02  N21  C19  C2   C1     0.00   0.0  0
 TID  CONST_03  S24  C19  C2   C1   180.00   0.0  0
 TID  CONST_04  C4   C5   C6   C1     0.00   0.0  0
 TID  CONST_05  C5   C6   C1   C2     0.00   0.0  0
 TID  CONST_06  C5   C4   C3   C2     0.00   0.0  0
 TID  CONST_07  N22  N21  C19  C2   180.00   0.0  0
 TID  CONST_08  C23  S24  C19  C2   180.00   0.0  0
 TID  CONST_09  C6   C1   C2   C3     0.00   0.0  0
 TID  CONST_10  N21  C19  C2   C3   180.00   0.0  0
 TID  CONST_11  S24  C19  C2   C3     0.00   0.0  0
 TID  CONST_12  C6   C5   C4   C3     0.00   0.0  0
 TID  CONST_13  C19  C2   C3   C4   180.00   0.0  0
 TID  CONST_14  C19  C2   C1   C6   180.00   0.0  0
 TID  CONST_15  C23  N22  N21  C19    0.00   0.0  0
 TID  CONST_16  N22  C23  S24  C19    0.00   0.0  0
 TID  CONST_17  C23  S24  C19  N21    0.00   0.0  0
 TID  CONST_18  S24  C23  N22  N21    0.00   0.0  0
 TID  CONST_19  S24  C19  N21  N22    0.00   0.0  0
 TID  CONST_20  C13  C5   C6   C1   180.00   0.0  0
 TID  CONST_21  C13  C5   C4   C3   180.00   0.0  0
 TID  CONST_22  N30  C23  S24  C19  180.00   0.0  0
 TID  CONST_23  N30  C23  N22  N21  180.00   0.0  0
 TID  CONST_24  H3   C3   C2   C1   180.00   0.0  0
 TID  CONST_25  H6   C6   C1   C2   180.00   0.0  0
 TID  CONST_26  H4   C4   C3   C2   180.00   0.0  0
 TID  CONST_27  H1   C1   C2   C3   180.00   0.0  0
 TID  Var_01    O15  C13  C5   C4     0.19  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
 TID  plan-1  C2    0.020
 TID  plan-1  C19   0.020
 TID  plan-1  N21   0.020
 TID  plan-1  N22   0.020
 TID  plan-1  C23   0.020
 TID  plan-1  S24   0.020
 TID  plan-1  N30   0.020
 TID  plan-2  C1    0.020
 TID  plan-2  C2    0.020
 TID  plan-2  C3    0.020
 TID  plan-2  C4    0.020
 TID  plan-2  C5    0.020
 TID  plan-2  C6    0.020
 TID  plan-2  C13   0.020
 TID  plan-2  C19   0.020
 TID  plan-2  H1    0.020
 TID  plan-2  H3    0.020
 TID  plan-2  H4    0.020
 TID  plan-2  H6    0.020
 TID  plan-3  C23   0.020
 TID  plan-3  N30   0.020
 TID  plan-3  HN30  0.020
 TID  plan-3  HN3A  0.020
 TID  plan-4  C5    0.020
 TID  plan-4  C13   0.020
 TID  plan-4  O15   0.020
 TID  plan-4  O17   0.020

