# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Sun Apr 19 01:37:24 2020
#   Inital geometry file: a 89 line input string
#   Ligand name: 4-chloro-6-[5-(4-ethoxyphenyl)-1,2,3-thiadiazol-4-yl]benzene-1,3-diol
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CCOc1ccc(cc1)c2snnc2c3cc(Cl)c(O)cc3O
#
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
 BZ8  BZ8  4-chloro-6-[5-(4-ethoxyphenyl)-1,2,3-thiadiazol-4-yl]benzene-1,3-diol  ligand  36  23  .  2021-08-06  2021-08-06  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_BZ8
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
 BZ8  N1    N   N     0  -0.316  -1.4501   3.9820   0.2612
 BZ8  N2    N   N     0  -0.330  -2.0638   2.8721   0.2820
 BZ8  C3    C   CR5   0   0.470  -1.2834   1.7560   0.2634
 BZ8  C4    C   CR5   0  -0.326   0.0639   2.0579   0.2524
 BZ8  C6    C   CR6   0  -0.150  -1.9375   0.4452   0.2431
 BZ8  C7    C   CR6   0  -0.021   1.2384   1.1891   0.3183
 BZ8  C16   C   CR16  0  -0.256   1.3565   0.2451   1.3431
 BZ8  C15   C   CR16  0  -0.326   2.4594  -0.5766   1.4192
 BZ8  C14   C   CR6   0   0.393   3.4831  -0.4784   0.4698
 BZ8  C13   C   CR16  0  -0.374   3.3786   0.4658  -0.5499
 BZ8  C12   C   CR16  0  -0.269   2.2638   1.2900  -0.6147
 BZ8  C21   C   CR6   0   0.367  -3.2371   0.2663   0.7603
 BZ8  C22   C   CR16  0  -0.442  -3.8102  -1.0004   0.7788
 BZ8  C23   C   CR6   0   0.436  -3.1418  -2.1025   0.2668
 BZ8  C24   C   CR6   0  -0.183  -1.8739  -1.9117  -0.2915
 BZ8  C25   C   CR16  0  -0.259  -1.2936  -0.6632  -0.3035
 BZ8  O29   O   OH1   0  -0.606  -3.7517  -3.2899   0.3181
 BZ8  O30   O   OH1   0  -0.631  -3.9715   1.2674   1.2590
 BZ8  O33   O   O2    0  -0.465   4.5133  -1.3211   0.6206
 BZ8  S1    S   S2    0   0.482   0.1960   3.7503   0.2275
 BZ8  C34   C   CH2   0  -0.193   5.5741  -1.2982  -0.3287
 BZ8  CL    CL  CL    0  -0.117  -1.0415  -3.2684  -0.9822
 BZ8  CAA   C   CH3   0  -0.682   6.5797  -2.3510   0.0696
 BZ8  H25   H   HCR6  0   0.293  -0.3193  -0.5484  -0.7569
 BZ8  H12   H   HCR6  0   0.269   2.1940   2.0078  -1.4226
 BZ8  H16   H   HCR6  0   0.269   0.5791   0.1579   2.0911
 BZ8  H13   H   HCR6  0   0.288   4.1446   0.5759  -1.3046
 BZ8  H15   H   HCR6  0   0.271   2.5416  -1.3037   2.2170
 BZ8  H22   H   HCR6  0   0.285  -4.8040  -1.1285   1.1898
 BZ8  H30   H   HOH1  0   0.479  -3.5775   2.1245   1.0047
 BZ8  H29   H   HOH1  0   0.472  -3.2128  -3.9786  -0.0931
 BZ8  H341  H   HCH2  0   0.229   5.1835  -1.4995  -1.3316
 BZ8  H342  H   HCH2  0   0.229   6.0421  -0.3087  -0.3466
 BZ8  HAA1  H   HCH3  0   0.239   7.3966  -2.3595  -0.6512
 BZ8  HAA2  H   HCH3  0   0.236   7.0029  -2.1474   1.0532
 BZ8  HAA3  H   HCH3  0   0.236   6.1329  -3.3452   0.0808

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
 BZ8  N1   N2    aromatic  1.268  0.020  1.268
 BZ8  N1   S1    aromatic  1.663  0.020  1.663
 BZ8  N2   C3    aromatic  1.362  0.020  1.362
 BZ8  C3   C4    aromatic  1.381  0.020  1.381
 BZ8  C3   C6    single    1.465  0.020  1.465
 BZ8  C4   C7    single    1.462  0.020  1.462
 BZ8  C4   S1    aromatic  1.698  0.020  1.698
 BZ8  C6   C21   aromatic  1.410  0.020  1.410
 BZ8  C6   C25   aromatic  1.394  0.020  1.394
 BZ8  C7   C12   aromatic  1.390  0.020  1.390
 BZ8  C7   C16   aromatic  1.398  0.020  1.398
 BZ8  C12  C13   aromatic  1.388  0.020  1.388
 BZ8  C13  C14   aromatic  1.394  0.020  1.394
 BZ8  C14  C15   aromatic  1.400  0.020  1.400
 BZ8  C14  O33   single    1.339  0.020  1.339
 BZ8  C15  C16   aromatic  1.377  0.020  1.377
 BZ8  C21  C22   aromatic  1.390  0.020  1.390
 BZ8  C21  O30   single    1.338  0.020  1.338
 BZ8  C22  C23   aromatic  1.387  0.020  1.387
 BZ8  C23  C24   aromatic  1.398  0.020  1.398
 BZ8  C23  O29   single    1.336  0.020  1.336
 BZ8  C24  C25   aromatic  1.377  0.020  1.377
 BZ8  C24  CL    single    1.735  0.020  1.735
 BZ8  O33  C34   single    1.424  0.020  1.424
 BZ8  C34  CAA   single    1.509  0.020  1.509
 BZ8  C25  H25   single    0.930  0.020  1.080
 BZ8  C12  H12   single    0.930  0.020  1.080
 BZ8  C16  H16   single    0.930  0.020  1.080
 BZ8  C13  H13   single    0.930  0.020  1.080
 BZ8  C15  H15   single    0.930  0.020  1.080
 BZ8  C22  H22   single    0.930  0.020  1.080
 BZ8  O30  H30   single    0.850  0.020  0.980
 BZ8  O29  H29   single    0.850  0.020  0.980
 BZ8  C34  H341  single    0.970  0.020  1.090
 BZ8  C34  H342  single    0.970  0.020  1.090
 BZ8  CAA  HAA1  single    0.970  0.020  1.090
 BZ8  CAA  HAA2  single    0.970  0.020  1.090
 BZ8  CAA  HAA3  single    0.970  0.020  1.090

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
 BZ8  S1    N1   N2    110.94  3.000
 BZ8  C3    N2   N1    116.08  3.000
 BZ8  C6    C3   C4    129.14  3.000
 BZ8  C6    C3   N2    118.52  3.000
 BZ8  C4    C3   N2    112.33  3.000
 BZ8  S1    C4   C7    122.03  3.000
 BZ8  S1    C4   C3    107.10  3.000
 BZ8  C7    C4   C3    130.80  3.000
 BZ8  C25   C6   C21   117.96  3.000
 BZ8  C25   C6   C3    120.71  3.000
 BZ8  C21   C6   C3    121.32  3.000
 BZ8  C12   C7   C16   118.60  3.000
 BZ8  C16   C7   C4    120.13  3.000
 BZ8  C12   C7   C4    121.27  3.000
 BZ8  H16   C16  C15   119.26  3.000
 BZ8  H16   C16  C7    120.01  3.000
 BZ8  C15   C16  C7    120.72  3.000
 BZ8  H15   C15  C14   119.44  3.000
 BZ8  H15   C15  C16   120.15  3.000
 BZ8  C14   C15  C16   120.41  3.000
 BZ8  O33   C14  C13   124.50  3.000
 BZ8  O33   C14  C15   116.23  3.000
 BZ8  C13   C14  C15   119.28  3.000
 BZ8  H13   C13  C12   118.43  3.000
 BZ8  H13   C13  C14   121.78  3.000
 BZ8  C12   C13  C14   119.78  3.000
 BZ8  H12   C12  C13   118.70  3.000
 BZ8  H12   C12  C7    120.09  3.000
 BZ8  C13   C12  C7    121.20  3.000
 BZ8  O30   C21  C22   116.77  3.000
 BZ8  O30   C21  C6    123.21  3.000
 BZ8  C22   C21  C6    120.02  3.000
 BZ8  H22   C22  C23   119.24  3.000
 BZ8  H22   C22  C21   119.40  3.000
 BZ8  C23   C22  C21   121.36  3.000
 BZ8  O29   C23  C24   123.40  3.000
 BZ8  O29   C23  C22   118.17  3.000
 BZ8  C24   C23  C22   118.42  3.000
 BZ8  CL    C24  C25   120.22  3.000
 BZ8  CL    C24  C23   119.16  3.000
 BZ8  C25   C24  C23   120.62  3.000
 BZ8  H25   C25  C24   118.68  3.000
 BZ8  H25   C25  C6    119.78  3.000
 BZ8  C24   C25  C6    121.54  3.000
 BZ8  H29   O29  C23   111.26  3.000
 BZ8  H30   O30  C21   109.76  3.000
 BZ8  C34   O33  C14   119.20  3.000
 BZ8  C4    S1   N1     93.53  3.000
 BZ8  H342  C34  H341  107.67  3.000
 BZ8  H342  C34  CAA   110.49  3.000
 BZ8  H341  C34  CAA   110.56  3.000
 BZ8  H342  C34  O33   110.12  3.000
 BZ8  H341  C34  O33   110.00  3.000
 BZ8  CAA   C34  O33   108.02  3.000
 BZ8  HAA3  CAA  HAA2  108.68  3.000
 BZ8  HAA3  CAA  HAA1  107.88  3.000
 BZ8  HAA2  CAA  HAA1  107.90  3.000
 BZ8  HAA3  CAA  C34   111.46  3.000
 BZ8  HAA2  CAA  C34   111.50  3.000
 BZ8  HAA1  CAA  C34   109.30  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
 BZ8  CONST_01  C4    C3   N2   N1      0.00   0.0  0
 BZ8  CONST_02  C6    C3   N2   N1    180.00   0.0  0
 BZ8  CONST_03  C3    C4   S1   N1      0.00   0.0  0
 BZ8  CONST_04  C7    C4   S1   N1    180.00   0.0  0
 BZ8  CONST_05  C4    S1   N1   N2      0.00   0.0  0
 BZ8  CONST_06  C7    C4   C3   N2    180.00   0.0  0
 BZ8  CONST_07  S1    C4   C3   N2      0.00   0.0  0
 BZ8  CONST_10  S1    N1   N2   C3      0.00   0.0  0
 BZ8  CONST_13  C22   C21  C6   C3    180.00   0.0  0
 BZ8  CONST_14  C24   C25  C6   C3    180.00   0.0  0
 BZ8  CONST_17  C13   C12  C7   C4    180.00   0.0  0
 BZ8  CONST_18  C15   C16  C7   C4    180.00   0.0  0
 BZ8  CONST_19  C7    C4   C3   C6      0.00   0.0  0
 BZ8  CONST_20  S1    C4   C3   C6    180.00   0.0  0
 BZ8  CONST_21  C23   C22  C21  C6      0.00   0.0  0
 BZ8  CONST_22  C23   C24  C25  C6      0.00   0.0  0
 BZ8  CONST_23  C14   C13  C12  C7      0.00   0.0  0
 BZ8  CONST_24  C14   C15  C16  C7      0.00   0.0  0
 BZ8  CONST_26  C13   C12  C7   C16     0.00   0.0  0
 BZ8  CONST_27  C13   C14  C15  C16     0.00   0.0  0
 BZ8  CONST_28  C12   C13  C14  C15     0.00   0.0  0
 BZ8  CONST_29  C12   C7   C16  C15     0.00   0.0  0
 BZ8  CONST_31  C24   C25  C6   C21     0.00   0.0  0
 BZ8  CONST_32  C24   C23  C22  C21     0.00   0.0  0
 BZ8  CONST_33  C25   C6   C21  C22     0.00   0.0  0
 BZ8  CONST_34  C25   C24  C23  C22     0.00   0.0  0
 BZ8  CONST_35  O30   C21  C6   C3      0.00   0.0  0
 BZ8  CONST_36  CL    C24  C25  C6    180.00   0.0  0
 BZ8  CONST_37  O33   C14  C15  C16   180.00   0.0  0
 BZ8  CONST_38  O33   C14  C13  C12   180.00   0.0  0
 BZ8  CONST_39  O29   C23  C22  C21   180.00   0.0  0
 BZ8  CONST_40  CL    C24  C23  C22   180.00   0.0  0
 BZ8  CONST_41  O30   C21  C22  C23   180.00   0.0  0
 BZ8  CONST_42  O30   C21  C6   C25   180.00   0.0  0
 BZ8  CONST_43  O29   C23  C24  C25   180.00   0.0  0
 BZ8  CONST_44  H25   C25  C6   C3      0.00   0.0  0
 BZ8  CONST_45  H12   C12  C7   C4      0.00   0.0  0
 BZ8  CONST_46  H16   C16  C7   C4      0.00   0.0  0
 BZ8  CONST_47  H22   C22  C21  C6    180.00   0.0  0
 BZ8  CONST_48  H13   C13  C12  C7    180.00   0.0  0
 BZ8  CONST_49  H15   C15  C16  C7    180.00   0.0  0
 BZ8  Var_01    CAA   C34  O33  C14  -179.25  30.0  3
 BZ8  Var_02    HAA1  CAA  C34  O33   179.34  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
 BZ8  plan-1  N1   0.020
 BZ8  plan-1  N2   0.020
 BZ8  plan-1  C3   0.020
 BZ8  plan-1  C4   0.020
 BZ8  plan-1  C6   0.020
 BZ8  plan-1  C7   0.020
 BZ8  plan-1  S1   0.020
 BZ8  plan-2  C3   0.020
 BZ8  plan-2  C6   0.020
 BZ8  plan-2  C21  0.020
 BZ8  plan-2  C22  0.020
 BZ8  plan-2  C23  0.020
 BZ8  plan-2  C24  0.020
 BZ8  plan-2  C25  0.020
 BZ8  plan-2  O29  0.020
 BZ8  plan-2  O30  0.020
 BZ8  plan-2  CL   0.020
 BZ8  plan-2  H25  0.020
 BZ8  plan-2  H22  0.020
 BZ8  plan-3  C4   0.020
 BZ8  plan-3  C7   0.020
 BZ8  plan-3  C16  0.020
 BZ8  plan-3  C15  0.020
 BZ8  plan-3  C14  0.020
 BZ8  plan-3  C13  0.020
 BZ8  plan-3  C12  0.020
 BZ8  plan-3  O33  0.020
 BZ8  plan-3  H12  0.020
 BZ8  plan-3  H16  0.020
 BZ8  plan-3  H13  0.020
 BZ8  plan-3  H15  0.020

