# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Mon Jun  1 06:28:20 2020
#   Inital geometry file: a 92 line input string
#   Ligand name: 4-oxo-4-{[2-(prop-2-en-1-ylsulfanyl)-1,3-benzothiazol-6-yl]amino}butanoic acid
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: OC(=O)CCC(=O)Nc1ccc2nc(SCC=C)sc2c1
#
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
 VAB  VAB  '4-oxo-4-{[2-(prop-2-en-1-ylsulfanyl)-1,3-benzothiazol-6-yl]amino}butanoic acid'  ligand  35  21  .  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_VAB
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
 VAB  C8    C  CR16  0  -0.298   0.9469  -2.1130   0.0877
 VAB  C9    C  CR16  0  -0.350  -0.4285  -2.0567   0.0536
 VAB  C11   C  CR16  0  -0.346  -0.4130   0.3633   0.1750
 VAB  C7    C  CR56  0   0.356   1.6734  -0.9263   0.1652
 VAB  C10   C  CR6   0   0.370  -1.1217  -0.8323   0.0962
 VAB  C12   C  CR56  0  -0.242   0.9726   0.2851   0.2077
 VAB  C5    C  CR5   0  -0.105   3.4036   0.4111   0.2873
 VAB  C1    C  C2    0  -0.499   8.3371  -0.5139   0.8926
 VAB  C2    C  C1    0  -0.176   7.4030  -0.2308  -0.0068
 VAB  C15   C  C     0   0.571  -3.4374   0.0850   0.0185
 VAB  C19   C  C     0   0.557  -7.2948   0.1841  -0.0724
 VAB  C3    C  CH2   0  -0.608   5.9614  -0.5763   0.1678
 VAB  C17   C  CH2   0  -0.599  -4.8612  -0.4279  -0.0312
 VAB  C18   C  CH2   0  -0.578  -5.8803   0.6932  -0.0361
 VAB  N6    N  N     0  -0.398   3.0442  -0.8188   0.2128
 VAB  N14   N  NH1   0  -0.752  -2.5149  -0.9127   0.0607
 VAB  O16   O  O     0  -0.465  -3.1558   1.2687   0.0193
 VAB  O20   O  O     0  -0.443  -7.6176  -0.9774  -0.0887
 VAB  O21   O  OH1   0  -0.596  -8.1723   1.1819  -0.0832
 VAB  S13   S  S2    0   0.248   2.1082   1.5940   0.3044
 VAB  S4    S  S2    0   0.091   5.0399   0.9865   0.3801
 VAB  H8    H  HCR6  0   0.271   1.4592  -3.0653   0.0543
 VAB  H9    H  HCR6  0   0.277  -0.9927  -2.9794  -0.0091
 VAB  H11   H  HCR6  0   0.296  -0.9133   1.3167   0.2118
 VAB  H14   H  HNH1  0   0.421  -2.8826  -1.8526   0.0441
 VAB  H11C  H  H     0   0.251   9.3754  -0.2622   0.7236
 VAB  H12C  H  H     0   0.248   8.0985  -1.0143   1.8236
 VAB  H2    H  H     0   0.268   7.6720   0.2726  -0.9295
 VAB  H31C  H  HCH2  0   0.300   5.5633  -1.0770  -0.7147
 VAB  H32C  H  HCH2  0   0.296   5.7983  -1.2096   1.0385
 VAB  H171  H  HCH2  0   0.288  -4.9711  -1.0545  -0.9206
 VAB  H172  H  HCH2  0   0.287  -5.0203  -1.0923   0.8223
 VAB  H181  H  HCH2  0   0.289  -5.7345   1.3547  -0.8938
 VAB  H182  H  HCH2  0   0.290  -5.7709   1.3284   0.8468
 VAB  H21   H  HOH1  0   0.480  -9.0746   0.8296  -0.1022

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
 VAB  C8   C9    aromatic  1.377  0.020  1.377
 VAB  C8   C7    aromatic  1.393  0.020  1.393
 VAB  C9   C10   aromatic  1.408  0.020  1.408
 VAB  C11  C10   aromatic  1.392  0.020  1.392
 VAB  C11  C12   aromatic  1.388  0.020  1.388
 VAB  C7   C12   aromatic  1.400  0.020  1.400
 VAB  C7   N6    aromatic  1.376  0.020  1.376
 VAB  C10  N14   single    1.396  0.020  1.396
 VAB  C12  S13   aromatic  1.736  0.020  1.736
 VAB  C5   N6    aromatic  1.284  0.020  1.284
 VAB  C5   S13   aromatic  1.754  0.020  1.754
 VAB  C5   S4    single    1.737  0.020  1.737
 VAB  C1   C2    double    1.327  0.020  1.327
 VAB  C2   C3    single    1.493  0.020  1.493
 VAB  C15  C17   single    1.514  0.020  1.514
 VAB  C15  N14   single    1.359  0.020  1.359
 VAB  C15  O16   double    1.217  0.020  1.217
 VAB  C19  C18   single    1.504  0.020  1.504
 VAB  C19  O20   double    1.206  0.020  1.206
 VAB  C19  O21   single    1.329  0.020  1.329
 VAB  C3   S4    single    1.827  0.020  1.827
 VAB  C17  C18   single    1.515  0.020  1.515
 VAB  C8   H8    single    0.930  0.020  1.080
 VAB  C9   H9    single    0.930  0.020  1.080
 VAB  C11  H11   single    0.930  0.020  1.080
 VAB  N14  H14   single    0.860  0.020  1.020
 VAB  C1   H11C  single    0.930  0.020  1.080
 VAB  C1   H12C  single    0.930  0.020  1.080
 VAB  C2   H2    single    0.930  0.020  1.080
 VAB  C3   H31C  single    0.970  0.020  1.090
 VAB  C3   H32C  single    0.970  0.020  1.090
 VAB  C17  H171  single    0.970  0.020  1.090
 VAB  C17  H172  single    0.970  0.020  1.090
 VAB  C18  H181  single    0.970  0.020  1.090
 VAB  C18  H182  single    0.970  0.020  1.090
 VAB  O21  H21   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
 VAB  H8    C8   C7    120.30  3.000
 VAB  H8    C8   C9    120.54  3.000
 VAB  C7    C8   C9    119.16  3.000
 VAB  H9    C9   C10   119.09  3.000
 VAB  H9    C9   C8    119.13  3.000
 VAB  C10   C9   C8    121.78  3.000
 VAB  H11   C11  C12   120.83  3.000
 VAB  H11   C11  C10   121.71  3.000
 VAB  C12   C11  C10   117.45  3.000
 VAB  N6    C7   C12   115.47  3.000
 VAB  N6    C7   C8    126.00  3.000
 VAB  C12   C7   C8    118.52  3.000
 VAB  N14   C10  C11   123.99  3.000
 VAB  N14   C10  C9    116.14  3.000
 VAB  C11   C10  C9    119.88  3.000
 VAB  S13   C12  C7    109.07  3.000
 VAB  S13   C12  C11   127.73  3.000
 VAB  C7    C12  C11   123.21  3.000
 VAB  S4    C5   S13   118.14  3.000
 VAB  S4    C5   N6    125.76  3.000
 VAB  S13   C5   N6    116.10  3.000
 VAB  H12C  C1   H11C  116.94  3.000
 VAB  H12C  C1   C2    121.72  3.000
 VAB  H11C  C1   C2    121.34  3.000
 VAB  H2    C2   C3    116.50  3.000
 VAB  H2    C2   C1    120.05  3.000
 VAB  C3    C2   C1    123.44  3.000
 VAB  O16   C15  N14   123.84  3.000
 VAB  O16   C15  C17   123.17  3.000
 VAB  N14   C15  C17   112.98  3.000
 VAB  O21   C19  O20   123.12  3.000
 VAB  O21   C19  C18   111.54  3.000
 VAB  O20   C19  C18   125.34  3.000
 VAB  H32C  C3   H31C  109.00  3.000
 VAB  H32C  C3   S4    109.21  3.000
 VAB  H31C  C3   S4    107.63  3.000
 VAB  H32C  C3   C2    111.89  3.000
 VAB  H31C  C3   C2    111.37  3.000
 VAB  S4    C3   C2    107.62  3.000
 VAB  H172  C17  H171  105.80  3.000
 VAB  H172  C17  C18   110.75  3.000
 VAB  H171  C17  C18   110.71  3.000
 VAB  H172  C17  C15   108.49  3.000
 VAB  H171  C17  C15   108.38  3.000
 VAB  C18   C17  C15   112.45  3.000
 VAB  H182  C18  H181  105.59  3.000
 VAB  H182  C18  C17   111.10  3.000
 VAB  H181  C18  C17   111.14  3.000
 VAB  H182  C18  C19   108.08  3.000
 VAB  H181  C18  C19   108.15  3.000
 VAB  C17   C18  C19   112.47  3.000
 VAB  C5    N6   C7    110.85  3.000
 VAB  H14   N14  C15   115.83  3.000
 VAB  H14   N14  C10   114.69  3.000
 VAB  C15   N14  C10   129.47  3.000
 VAB  H21   O21  C19   110.01  3.000
 VAB  C5    S13  C12    88.52  3.000
 VAB  C3    S4   C5    100.69  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
 VAB  CONST_01  C11   C10  C9   C8      0.00   0.0  0
 VAB  CONST_02  C11   C12  C7   C8      0.00   0.0  0
 VAB  CONST_03  S13   C12  C7   C8    180.00   0.0  0
 VAB  CONST_04  C5    N6   C7   C8    180.00   0.0  0
 VAB  CONST_05  C12   C7   C8   C9      0.00   0.0  0
 VAB  CONST_06  N6    C7   C8   C9    180.00   0.0  0
 VAB  CONST_07  C12   C11  C10  C9      0.00   0.0  0
 VAB  CONST_08  N6    C7   C12  C11   180.00   0.0  0
 VAB  CONST_09  C5    S13  C12  C11   180.00   0.0  0
 VAB  CONST_10  C10   C9   C8   C7      0.00   0.0  0
 VAB  CONST_11  C10   C11  C12  C7      0.00   0.0  0
 VAB  CONST_12  C5    S13  C12  C7      0.00   0.0  0
 VAB  CONST_13  S13   C5   N6   C7      0.00   0.0  0
 VAB  CONST_14  S13   C12  C11  C10   180.00   0.0  0
 VAB  CONST_15  C5    N6   C7   C12     0.00   0.0  0
 VAB  CONST_16  N6    C5   S13  C12     0.00   0.0  0
 VAB  CONST_17  S13   C12  C7   N6      0.00   0.0  0
 VAB  CONST_18  N14   C10  C9   C8    180.00   0.0  0
 VAB  CONST_19  S4    C5   N6   C7    180.00   0.0  0
 VAB  CONST_20  N14   C10  C11  C12   180.00   0.0  0
 VAB  CONST_21  S4    C5   S13  C12   180.00   0.0  0
 VAB  CONST_22  H11   C11  C10  C9    180.00   0.0  0
 VAB  CONST_23  H9    C9   C10  C11   180.00   0.0  0
 VAB  CONST_24  H8    C8   C9   C10   180.00   0.0  0
 VAB  CONST_25  C15   N14  C10  C9    180.00   0.0  0
 VAB  CONST_26  C15   N14  C10  C11     0.00   0.0  0
 VAB  CONST_27  H14   N14  C10  C9      0.00   0.0  0
 VAB  CONST_28  C17   C15  N14  C10   180.00   0.0  0
 VAB  CONST_29  O16   C15  N14  C10     0.00   0.0  0
 VAB  CONST_30  H21   O21  C19  C18   180.00   0.0  0
 VAB  Var_01    N6    C5   S4   C3      5.49  30.0  1
 VAB  Var_02    C2    C3   S4   C5    170.64  30.0  1
 VAB  Var_03    S4    C3   C2   C1    111.53  30.0  3
 VAB  Var_04    C19   C18  C17  C15  -179.46  30.0  3
 VAB  Var_05    O20   C19  C18  C17     0.40  30.0  2
 VAB  Var_06    N14   C15  C17  C18   178.29  30.0  1
 VAB  Var_07    H11C  C1   C2   C3    178.97   0.0  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
 VAB  plan-1  C8    0.020
 VAB  plan-1  C9    0.020
 VAB  plan-1  C11   0.020
 VAB  plan-1  C7    0.020
 VAB  plan-1  C10   0.020
 VAB  plan-1  C12   0.020
 VAB  plan-1  C5    0.020
 VAB  plan-1  N6    0.020
 VAB  plan-1  N14   0.020
 VAB  plan-1  S13   0.020
 VAB  plan-1  S4    0.020
 VAB  plan-1  H8    0.020
 VAB  plan-1  H9    0.020
 VAB  plan-1  H11   0.020
 VAB  plan-2  C10   0.020
 VAB  plan-2  C15   0.020
 VAB  plan-2  C17   0.020
 VAB  plan-2  N14   0.020
 VAB  plan-2  O16   0.020
 VAB  plan-2  H14   0.020
 VAB  plan-3  C19   0.020
 VAB  plan-3  C18   0.020
 VAB  plan-3  O20   0.020
 VAB  plan-3  O21   0.020
 VAB  plan-3  H21   0.020
 VAB  plan-4  C1    0.020
 VAB  plan-4  C2    0.020
 VAB  plan-4  C3    0.020
 VAB  plan-4  H11C  0.020
 VAB  plan-4  H12C  0.020
 VAB  plan-4  H2    0.020

