# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Fri May 29 05:50:28 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  22  15  .  2021-08-24  2021-08-24  
;
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  -0.266   0.7002   1.2821   0.0059
 TID  C2    C  CR6   0   0.115  -0.0878   0.1286  -0.0103
 TID  C3    C  CR16  0  -0.312   0.5395  -1.1173  -0.0219
 TID  C4    C  CR16  0  -0.235   1.9190  -1.2088  -0.0165
 TID  C5    C  CR6   0  -0.091   2.7026  -0.0586   0.0004
 TID  C6    C  CR16  0  -0.241   2.0783   1.1895   0.0112
 TID  C13   C  C     0   0.535   4.1783  -0.2093   0.0075
 TID  O15   O  O     0  -0.436   4.7431  -1.2769   0.0057
 TID  O17   O  OH1   0  -0.592   4.8158   0.9520   0.0171
 TID  C19   C  CR5   0   0.026  -1.5407   0.2491  -0.0123
 TID  N21   N  N     0  -0.255  -2.1763   1.3701   0.0323
 TID  N22   N  N     0  -0.299  -3.5127   1.2615   0.0292
 TID  C23   C  CR5   0   0.308  -3.9155   0.0206  -0.0258
 TID  S24   S  S2    0   0.167  -2.6139  -1.1252  -0.0742
 TID  N30   N  NH2   0  -0.820  -5.2019  -0.3530  -0.0909
 TID  H1    H  HCR6  0   0.269   0.2301   2.2557   0.0143
 TID  H3    H  HCR6  0   0.263  -0.0418  -2.0315  -0.0329
 TID  H4    H  HCR6  0   0.273   2.3849  -2.1847  -0.0249
 TID  H6    H  HCR6  0   0.274   2.6609   2.0999   0.0235
 TID  HO17  H  HOH1  0   0.489   5.7732   0.8041   0.0232
 TID  HN30  H  HNH2  0   0.411  -5.8905   0.3476   0.1337
 TID  HN3A  H  HNH2  0   0.417  -5.4615  -1.2985   0.1323

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  1.381  0.020  1.381
 TID  C2   C3    aromatic  1.395  0.020  1.395
 TID  C2   C19   single    1.458  0.020  1.458
 TID  C3   C4    aromatic  1.383  0.020  1.383
 TID  C4   C5    aromatic  1.392  0.020  1.392
 TID  C5   C6    aromatic  1.396  0.020  1.396
 TID  C5   C13   single    1.483  0.020  1.483
 TID  C13  O15   double    1.208  0.020  1.208
 TID  C13  O17   single    1.325  0.020  1.325
 TID  C19  N21   aromatic  1.289  0.020  1.289
 TID  C19  S24   aromatic  1.745  0.020  1.745
 TID  N21  N22   aromatic  1.341  0.020  1.341
 TID  N22  C23   aromatic  1.306  0.020  1.306
 TID  C23  S24   aromatic  1.735  0.020  1.735
 TID  C23  N30   single    1.341  0.020  1.341
 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  O17  HO17  single    0.850  0.020  0.980
 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    119.62  3.000
 TID  H1    C1   C2    119.89  3.000
 TID  C6    C1   C2    120.50  3.000
 TID  C19   C2   C3    121.46  3.000
 TID  C19   C2   C1    119.60  3.000
 TID  C3    C2   C1    118.94  3.000
 TID  H3    C3   C4    118.65  3.000
 TID  H3    C3   C2    120.83  3.000
 TID  C4    C3   C2    120.52  3.000
 TID  H4    C4   C5    120.22  3.000
 TID  H4    C4   C3    119.31  3.000
 TID  C5    C4   C3    120.46  3.000
 TID  C13   C5   C6    122.40  3.000
 TID  C13   C5   C4    118.43  3.000
 TID  C6    C5   C4    119.16  3.000
 TID  H6    C6   C5    120.81  3.000
 TID  H6    C6   C1    118.77  3.000
 TID  C5    C6   C1    120.42  3.000
 TID  O17   C13  O15   123.36  3.000
 TID  O17   C13  C5    112.93  3.000
 TID  O15   C13  C5    123.71  3.000
 TID  HO17  O17  C13   109.98  3.000
 TID  S24   C19  N21   112.51  3.000
 TID  S24   C19  C2    123.23  3.000
 TID  N21   C19  C2    124.27  3.000
 TID  N22   N21  C19   114.88  3.000
 TID  C23   N22  N21   112.62  3.000
 TID  N30   C23  S24   122.30  3.000
 TID  N30   C23  N22   124.24  3.000
 TID  S24   C23  N22   113.41  3.000
 TID  C23   S24  C19    86.58  3.000
 TID  HN3A  N30  HN30  115.33  3.000
 TID  HN3A  N30  C23   119.92  3.000
 TID  HN30  N30  C23   116.81  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  CONST_28  HN30  N30  C23  N22    0.00   0.0  0
 TID  CONST_30  HO17  O17  C13  C5   180.00   0.0  0
 TID  Var_01    O15   C13  C5   C4    -0.36  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
 TID  plan-4  HO17  0.020

