# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Sun May  3 21:50:45 2020
#   Inital geometry file: a 139 line input string
#   Ligand name: 2-chloro-5-(5-{(E)-[(2Z)-3-(2-methoxyethyl)-4-oxo-2-(phenylimino)-1,3-thiazolidin-5-ylidene]methyl}furan-2-yl)benzoic acid
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: COCCN1C(=O)\C(SC1=Nc2ccccc2)=C/c3oc(cc3)c4ccc(Cl)c(c4)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
 SCB  SCB  '2-chloro-5-(5-{(E)-[(2Z)-3-(2-methoxyethyl)-4-oxo-2-(phenylimino)-1,3-thiazolidin-5-ylidene]methyl}furan-2-yl)benzoic acid'  ligand  51  33  .  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_SCB
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
 SCB  C1    C   CH3    0  -0.393  -5.8978  -0.6431  -2.9711
 SCB  O1    O   O2     0  -0.475  -5.3859  -0.7173  -1.6649
 SCB  C2    C   CH2    0  -0.142  -6.0835   0.0982  -0.7648
 SCB  C3    C   CH2    0  -0.356  -5.4286   0.0075   0.5978
 SCB  N1    N   NR5    0  -0.546  -4.0385   0.4323   0.5700
 SCB  C4    C   CR5    0   0.659  -3.6973   1.7620   0.5901
 SCB  O2    O   O      0  -0.439  -4.5020   2.6658   0.6649
 SCB  C5    C   CR5    0  -0.276  -2.2347   1.9187   0.5066
 SCB  C6    C   C1     0  -0.365  -1.6410   3.1260   0.5002
 SCB  C7    C   CR5    0   0.398  -0.2475   3.3719   0.3727
 SCB  C8    C   CR15   0  -0.313   0.4908   4.5244   0.3820
 SCB  C9    C   CR15   0  -0.379   1.8340   4.1416   0.1794
 SCB  C10   C   CR5    0   0.424   1.8377   2.7779   0.0542
 SCB  O3    O   O      0  -0.461   0.5797   2.3178   0.1782
 SCB  C11   C   C      0   0.034   2.8881   1.8117  -0.2030
 SCB  C12   C   C1     0  -0.347   4.2074   2.2505  -0.3437
 SCB  C13   C   C1     0  -0.178   5.2177   1.3486  -0.6149
 SCB  C14   C   C      0  -0.114   4.9109   0.0022  -0.7520
 SCB  CL1   CL  CL     0  -0.128   6.1962  -1.1120  -1.1037
 SCB  C15   C   C      0   0.081   3.6141  -0.4738  -0.6156
 SCB  C16   C   C1     0  -0.358   2.6120   0.4482  -0.3355
 SCB  C17   C   C      0   0.376   3.2884  -1.9558  -0.7769
 SCB  O4    O   O      0  -0.592   3.0303  -2.3158  -1.9372
 SCB  O5    O   OC    -1  -0.577   3.3170  -2.6282   0.2628
 SCB  S1    S   S2     0   0.153  -1.4428   0.3647   0.4047
 SCB  C18   C   CR5    0   0.347  -3.0027  -0.4723   0.5095
 SCB  N2    N   N      0  -0.448  -3.1629  -1.7213   0.5760
 SCB  C19   C   CR6    0   0.194  -2.0449  -2.5606   0.5433
 SCB  C20   C   CR16   0  -0.294  -1.8162  -3.4125   1.6233
 SCB  C21   C   CR16   0  -0.257  -0.6953  -4.2293   1.6420
 SCB  C22   C   CR16   0  -0.257   0.2073  -4.2105   0.5860
 SCB  C23   C   CR16   0  -0.234  -0.0379  -3.3928  -0.5083
 SCB  C24   C   CR16   0  -0.298  -1.1626  -2.5807  -0.5395
 SCB  H11   H   HCH3   0   0.234  -5.2977  -1.2952  -3.6045
 SCB  H12A  H   HCH3   0   0.205  -6.9419  -0.9742  -3.0251
 SCB  H13A  H   HCH3   0   0.205  -5.8471   0.3752  -3.3748
 SCB  H21A  H   HCH2   0   0.211  -6.0995   1.1417  -1.1073
 SCB  H22A  H   HCH2   0   0.219  -7.1309  -0.2176  -0.6581
 SCB  H31   H   HCH2   0   0.279  -5.9709   0.6372   1.3020
 SCB  H32   H   HCH2   0   0.280  -5.4558  -1.0134   0.9732
 SCB  H6    H   H      0   0.299  -2.2718   4.0025   0.5889
 SCB  H8    H   HCR5   0   0.281   0.1076   5.5232   0.5156
 SCB  H9    H   HCR5   0   0.275   2.6879   4.7964   0.1259
 SCB  H12   H   H      0   0.259   4.4540   3.2995  -0.2453
 SCB  H13   H   H      0   0.280   6.2376   1.6925  -0.7229
 SCB  H16   H   H      0   0.255   1.5965   0.0858  -0.2286
 SCB  H20   H   HCR6   0   0.255  -2.5115  -3.4144   2.4532
 SCB  H21   H   HCR6   0   0.255  -0.5212  -4.8738   2.4943
 SCB  H22   H   HCR6   0   0.247   1.0954  -4.8263   0.6132
 SCB  H23   H   HCR6   0   0.256   0.6637  -3.3673  -1.3311
 SCB  H24   H   HCR6   0   0.269  -1.3564  -1.9619  -1.4072

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
 SCB  C1   O1    single    1.405  0.020  1.405
 SCB  C1   H11   single    0.970  0.020  1.090
 SCB  C1   H12A  single    0.970  0.020  1.090
 SCB  C1   H13A  single    0.970  0.020  1.090
 SCB  O1   C2    single    1.401  0.020  1.401
 SCB  C2   C3    single    1.515  0.020  1.515
 SCB  C2   H21A  single    0.970  0.020  1.090
 SCB  C2   H22A  single    0.970  0.020  1.090
 SCB  C3   N1    single    1.454  0.020  1.454
 SCB  C3   H31   single    0.970  0.020  1.090
 SCB  C3   H32   single    0.970  0.020  1.090
 SCB  N1   C4    single    1.373  0.020  1.373
 SCB  N1   C18   single    1.376  0.020  1.376
 SCB  C4   O2    double    1.212  0.020  1.212
 SCB  C4   C5    single    1.473  0.020  1.473
 SCB  C5   C6    double    1.345  0.020  1.345
 SCB  C5   S1    single    1.747  0.020  1.747
 SCB  C6   C7    single    1.421  0.020  1.421
 SCB  C6   H6    single    0.930  0.020  1.080
 SCB  C7   C8    aromatic  1.369  0.020  1.369
 SCB  C7   O3    aromatic  1.354  0.020  1.354
 SCB  C8   C9    aromatic  1.411  0.020  1.411
 SCB  C8   H8    single    0.930  0.020  1.080
 SCB  C9   C10   aromatic  1.369  0.020  1.369
 SCB  C9   H9    single    0.930  0.020  1.080
 SCB  C10  O3    aromatic  1.345  0.020  1.345
 SCB  C10  C11   single    1.450  0.020  1.450
 SCB  C11  C12   aromatic  1.397  0.020  1.397
 SCB  C11  C16   aromatic  1.397  0.020  1.397
 SCB  C12  C13   aromatic  1.381  0.020  1.381
 SCB  C12  H12   single    0.930  0.020  1.080
 SCB  C13  C14   aromatic  1.388  0.020  1.388
 SCB  C13  H13   single    0.930  0.020  1.080
 SCB  C14  CL1   single    1.737  0.020  1.737
 SCB  C14  C15   aromatic  1.388  0.020  1.388
 SCB  C15  C16   aromatic  1.390  0.020  1.390
 SCB  C15  C17   single    1.526  0.020  1.526
 SCB  C16  H16   single    0.930  0.020  1.080
 SCB  C17  O4    deloc     1.242  0.020  1.242
 SCB  C17  O5    deloc     1.238  0.020  1.238
 SCB  S1   C18   single    1.773  0.020  1.773
 SCB  C18  N2    double    1.261  0.020  1.261
 SCB  N2   C19   single    1.398  0.020  1.398
 SCB  C19  C20   aromatic  1.394  0.020  1.394
 SCB  C19  C24   aromatic  1.397  0.020  1.397
 SCB  C20  C21   aromatic  1.387  0.020  1.387
 SCB  C20  H20   single    0.930  0.020  1.080
 SCB  C21  C22   aromatic  1.389  0.020  1.389
 SCB  C21  H21   single    0.930  0.020  1.080
 SCB  C22  C23   aromatic  1.388  0.020  1.388
 SCB  C22  H22   single    0.930  0.020  1.080
 SCB  C23  C24   aromatic  1.388  0.020  1.388
 SCB  C23  H23   single    0.930  0.020  1.080
 SCB  C24  H24   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
 SCB  H13A  C1   H12A  107.83  3.000
 SCB  H13A  C1   H11   108.44  3.000
 SCB  H12A  C1   H11   108.37  3.000
 SCB  H13A  C1   O1    111.99  3.000
 SCB  H12A  C1   O1    112.14  3.000
 SCB  H11   C1   O1    107.95  3.000
 SCB  C2    O1   C1    112.66  3.000
 SCB  H22A  C2   H21A  106.82  3.000
 SCB  H22A  C2   C3    107.91  3.000
 SCB  H21A  C2   C3    110.10  3.000
 SCB  H22A  C2   O1    111.70  3.000
 SCB  H21A  C2   O1    111.10  3.000
 SCB  C3    C2   O1    109.14  3.000
 SCB  H32   C3   H31   107.87  3.000
 SCB  H32   C3   N1    107.74  3.000
 SCB  H31   C3   N1    108.63  3.000
 SCB  H32   C3   C2    110.84  3.000
 SCB  H31   C3   C2    109.37  3.000
 SCB  N1    C3   C2    112.26  3.000
 SCB  C18   N1   C4    116.75  3.000
 SCB  C18   N1   C3    121.89  3.000
 SCB  C4    N1   C3    121.36  3.000
 SCB  C5    C4   O2    125.67  3.000
 SCB  C5    C4   N1    110.42  3.000
 SCB  O2    C4   N1    123.91  3.000
 SCB  S1    C5   C6    126.72  3.000
 SCB  S1    C5   C4    111.02  3.000
 SCB  C6    C5   C4    122.26  3.000
 SCB  H6    C6   C7    116.00  3.000
 SCB  H6    C6   C5    117.94  3.000
 SCB  C7    C6   C5    126.05  3.000
 SCB  O3    C7   C8    109.09  3.000
 SCB  O3    C7   C6    118.51  3.000
 SCB  C8    C7   C6    132.39  3.000
 SCB  H8    C8   C9    127.39  3.000
 SCB  H8    C8   C7    126.11  3.000
 SCB  C9    C8   C7    106.50  3.000
 SCB  H9    C9   C10   126.77  3.000
 SCB  H9    C9   C8    126.63  3.000
 SCB  C10   C9   C8    106.61  3.000
 SCB  C11   C10  O3    117.77  3.000
 SCB  C11   C10  C9    132.97  3.000
 SCB  O3    C10  C9    109.25  3.000
 SCB  C10   O3   C7    108.56  3.000
 SCB  C16   C11  C12   118.91  3.000
 SCB  C16   C11  C10   121.58  3.000
 SCB  C12   C11  C10   119.50  3.000
 SCB  H12   C12  C13   118.96  3.000
 SCB  H12   C12  C11   120.69  3.000
 SCB  C13   C12  C11   120.35  3.000
 SCB  H13   C13  C14   120.47  3.000
 SCB  H13   C13  C12   120.11  3.000
 SCB  C14   C13  C12   119.42  3.000
 SCB  C15   C14  CL1   119.42  3.000
 SCB  C15   C14  C13   121.98  3.000
 SCB  CL1   C14  C13   118.60  3.000
 SCB  C17   C15  C16   120.77  3.000
 SCB  C17   C15  C14   121.48  3.000
 SCB  C16   C15  C14   117.76  3.000
 SCB  H16   C16  C15   118.27  3.000
 SCB  H16   C16  C11   120.15  3.000
 SCB  C15   C16  C11   121.59  3.000
 SCB  O5    C17  O4    129.18  3.000
 SCB  O5    C17  C15   115.70  3.000
 SCB  O4    C17  C15   115.13  3.000
 SCB  C18   S1   C5     91.01  3.000
 SCB  N2    C18  S1    125.61  3.000
 SCB  N2    C18  N1    123.57  3.000
 SCB  S1    C18  N1    110.76  3.000
 SCB  C19   N2   C18   119.45  3.000
 SCB  C24   C19  C20   119.21  3.000
 SCB  C24   C19  N2    122.13  3.000
 SCB  C20   C19  N2    118.66  3.000
 SCB  H20   C20  C21   120.50  3.000
 SCB  H20   C20  C19   119.30  3.000
 SCB  C21   C20  C19   120.18  3.000
 SCB  H21   C21  C22   120.13  3.000
 SCB  H21   C21  C20   119.42  3.000
 SCB  C22   C21  C20   120.45  3.000
 SCB  H22   C22  C23   120.04  3.000
 SCB  H22   C22  C21   120.46  3.000
 SCB  C23   C22  C21   119.50  3.000
 SCB  H23   C23  C24   119.66  3.000
 SCB  H23   C23  C22   119.94  3.000
 SCB  C24   C23  C22   120.38  3.000
 SCB  H24   C24  C23   119.83  3.000
 SCB  H24   C24  C19   119.98  3.000
 SCB  C23   C24  C19   120.19  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
 SCB  CONST_01  C10  C9   C8   C7      0.00   0.0  0
 SCB  CONST_02  C9   C10  O3   C7      0.00   0.0  0
 SCB  CONST_03  C11  C10  O3   C7    180.00   0.0  0
 SCB  CONST_04  C10  O3   C7   C8      0.00   0.0  0
 SCB  CONST_05  O3   C10  C9   C8      0.00   0.0  0
 SCB  CONST_06  C11  C10  C9   C8    180.00   0.0  0
 SCB  CONST_07  O3   C7   C8   C9      0.00   0.0  0
 SCB  CONST_08  C12  C11  C10  C9      0.00   0.0  0
 SCB  CONST_09  C16  C11  C10  C9    180.00   0.0  0
 SCB  CONST_10  C13  C12  C11  C10   180.00   0.0  0
 SCB  CONST_11  C15  C16  C11  C10   180.00   0.0  0
 SCB  CONST_12  C12  C11  C10  O3    180.00   0.0  0
 SCB  CONST_13  C16  C11  C10  O3      0.00   0.0  0
 SCB  CONST_14  C14  C13  C12  C11     0.00   0.0  0
 SCB  CONST_15  C14  C15  C16  C11     0.00   0.0  0
 SCB  CONST_16  C15  C16  C11  C12     0.00   0.0  0
 SCB  CONST_17  C15  C14  C13  C12     0.00   0.0  0
 SCB  CONST_18  C16  C11  C12  C13     0.00   0.0  0
 SCB  CONST_19  C16  C15  C14  C13     0.00   0.0  0
 SCB  CONST_20  C22  C21  C20  C19     0.00   0.0  0
 SCB  CONST_21  C22  C23  C24  C19     0.00   0.0  0
 SCB  CONST_22  C23  C24  C19  C20     0.00   0.0  0
 SCB  CONST_23  C23  C22  C21  C20     0.00   0.0  0
 SCB  CONST_24  C24  C19  C20  C21     0.00   0.0  0
 SCB  CONST_25  C24  C23  C22  C21     0.00   0.0  0
 SCB  CONST_26  S1   C18  N1   C4      0.00   0.0  0
 SCB  CONST_27  C18  N1   C4   C5      0.00   0.0  0
 SCB  CONST_28  C9   C8   C7   C6    180.00   0.0  0
 SCB  CONST_29  C10  O3   C7   C6    180.00   0.0  0
 SCB  CONST_30  C17  C15  C16  C11   180.00   0.0  0
 SCB  CONST_31  CL1  C14  C13  C12   180.00   0.0  0
 SCB  CONST_32  C17  C15  C14  C13   180.00   0.0  0
 SCB  CONST_33  C16  C15  C14  CL1   180.00   0.0  0
 SCB  CONST_34  C21  C20  C19  N2    180.00   0.0  0
 SCB  CONST_35  C23  C24  C19  N2    180.00   0.0  0
 SCB  CONST_36  C5   C4   N1   C3    180.00   0.0  0
 SCB  CONST_37  S1   C18  N1   C3    180.00   0.0  0
 SCB  CONST_38  C19  N2   C18  N1    180.00   0.0  0
 SCB  CONST_39  N2   C18  N1   C4    180.00   0.0  0
 SCB  CONST_40  C18  N1   C4   O2    180.00   0.0  0
 SCB  CONST_41  C19  N2   C18  S1      0.00   0.0  0
 SCB  CONST_42  H9   C9   C8   C7    180.00   0.0  0
 SCB  CONST_43  H8   C8   C9   C10   180.00   0.0  0
 SCB  CONST_44  H12  C12  C11  C10     0.00   0.0  0
 SCB  CONST_45  H16  C16  C11  C10     0.00   0.0  0
 SCB  CONST_46  H13  C13  C12  C11   180.00   0.0  0
 SCB  CONST_47  H21  C21  C20  C19   180.00   0.0  0
 SCB  CONST_48  H23  C23  C24  C19   180.00   0.0  0
 SCB  CONST_49  H24  C24  C19  C20   180.00   0.0  0
 SCB  CONST_50  H22  C22  C21  C20   180.00   0.0  0
 SCB  CONST_51  H20  C20  C21  C22   180.00   0.0  0
 SCB  CONST_52  O2   C4   N1   C3      0.00   0.0  0
 SCB  CONST_53  N2   C18  N1   C3      0.00   0.0  0
 SCB  Var_01    C7   C6   C5   C4   -177.49  30.0  2
 SCB  Var_02    C8   C7   C6   C5   -178.17  30.0  2
 SCB  Var_03    C20  C19  N2   C18   120.63  30.0  2
 SCB  Var_04    C4   N1   C3   C2     80.21  30.0  3
 SCB  Var_05    O4   C17  C15  C14   -88.52  30.0  2
 SCB  Var_06    N1   C3   C2   O1     59.59  30.0  3
 SCB  Var_07    C3   C2   O1   C1   -177.38  30.0  3
 SCB  Var_08    H11  C1   O1   C2    179.51  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
 SCB  plan-1  C3   0.020
 SCB  plan-1  N1   0.020
 SCB  plan-1  C4   0.020
 SCB  plan-1  O2   0.020
 SCB  plan-1  C5   0.020
 SCB  plan-1  C6   0.020
 SCB  plan-1  S1   0.020
 SCB  plan-1  C18  0.020
 SCB  plan-1  N2   0.020
 SCB  plan-1  C19  0.020
 SCB  plan-2  C6   0.020
 SCB  plan-2  C7   0.020
 SCB  plan-2  C8   0.020
 SCB  plan-2  C9   0.020
 SCB  plan-2  C10  0.020
 SCB  plan-2  O3   0.020
 SCB  plan-2  C11  0.020
 SCB  plan-2  H8   0.020
 SCB  plan-2  H9   0.020
 SCB  plan-3  C10  0.020
 SCB  plan-3  C11  0.020
 SCB  plan-3  C12  0.020
 SCB  plan-3  C13  0.020
 SCB  plan-3  C14  0.020
 SCB  plan-3  CL1  0.020
 SCB  plan-3  C15  0.020
 SCB  plan-3  C16  0.020
 SCB  plan-3  C17  0.020
 SCB  plan-3  H12  0.020
 SCB  plan-3  H13  0.020
 SCB  plan-3  H16  0.020
 SCB  plan-4  N2   0.020
 SCB  plan-4  C19  0.020
 SCB  plan-4  C20  0.020
 SCB  plan-4  C21  0.020
 SCB  plan-4  C22  0.020
 SCB  plan-4  C23  0.020
 SCB  plan-4  C24  0.020
 SCB  plan-4  H20  0.020
 SCB  plan-4  H21  0.020
 SCB  plan-4  H22  0.020
 SCB  plan-4  H23  0.020
 SCB  plan-4  H24  0.020
 SCB  plan-5  C15  0.020
 SCB  plan-5  C17  0.020
 SCB  plan-5  O4   0.020
 SCB  plan-5  O5   0.020

