# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Sat Apr 11 00:23:53 2020
#   Inital geometry file: a 101 line input string
#   Ligand name: 4-[5-(4-ethoxyphenyl)-1,2,3-thiadiazol-4-yl]-6-ethylbenzene-1,3-diol
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CCOc1ccc(cc1)c2snnc2c3cc(CC)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
 6QM  6QM  4-[5-(4-ethoxyphenyl)-1,2,3-thiadiazol-4-yl]-6-ethylbenzene-1,3-diol  ligand  42  24  .  2021-08-05  2021-08-05  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_6QM
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
 6QM  N1    N  N     0  -0.319  -2.8983   3.1064   0.6716
 6QM  N2    N  N     0  -0.329  -3.0852   1.8590   0.5358
 6QM  C3    C  CR5   0   0.460  -1.9742   1.1071   0.2923
 6QM  C4    C  CR5   0  -0.331  -0.8223   1.8709   0.2675
 6QM  C6    C  CR6   0  -0.123  -2.1350  -0.3349   0.0935
 6QM  C7    C  CR6   0   0.000   0.5822   1.4908   0.1240
 6QM  C16   C  CR16  0  -0.277   1.4210   2.1662  -0.7659
 6QM  C15   C  CR16  0  -0.334   2.7486   1.8122  -0.8936
 6QM  C14   C  CR6   0   0.393   3.2771   0.7689  -0.1291
 6QM  C13   C  CR16  0  -0.366   2.4493   0.0933   0.7695
 6QM  C12   C  CR16  0  -0.262   1.1193   0.4603   0.8908
 6QM  C21   C  CR6   0   0.337  -3.2149  -1.0337   0.6638
 6QM  C22   C  CR16  0  -0.431  -3.3039  -2.4117   0.5055
 6QM  C23   C  CR6   0   0.318  -2.3520  -3.1082  -0.2245
 6QM  C24   C  CR6   0   0.017  -1.2886  -2.4343  -0.8443
 6QM  C25   C  CR16  0  -0.365  -1.2221  -1.0643  -0.6707
 6QM  O29   O  OH1   0  -0.622  -2.5161  -4.4421  -0.3115
 6QM  O30   O  OH1   0  -0.638  -4.1851  -0.4403   1.3767
 6QM  O33   O  O2    0  -0.465   4.5738   0.4898  -0.3193
 6QM  S1    S  S2    0   0.472  -1.2865   3.4852   0.5203
 6QM  C34   C  CH2   0  -0.192   5.1617  -0.5915   0.3964
 6QM  CAA   C  CH3   0  -0.682   6.6143  -0.6848  -0.0026
 6QM  CAL   C  CH2   0  -0.550  -0.2217  -3.1645  -1.6167
 6QM  CAB   C  CH3   0  -0.648   0.8219  -3.8162  -0.7086
 6QM  H25   H  HCR6  0   0.265  -0.4141  -0.5360  -1.1596
 6QM  H16   H  HCR6  0   0.266   1.0282   2.9666  -1.3811
 6QM  H12   H  HCR6  0   0.271   0.4931  -0.0683   1.5977
 6QM  H15   H  HCR6  0   0.270   3.3871   2.3367  -1.5928
 6QM  H13   H  HCR6  0   0.286   2.8226  -0.7136   1.3845
 6QM  H22   H  HCR6  0   0.270  -4.1361  -2.9439   0.9503
 6QM  H30   H  HOH1  0   0.475  -4.1477   0.5250   1.2384
 6QM  H29   H  HOH1  0   0.478  -1.8876  -4.8305  -0.9294
 6QM  HAL1  H  HCH2  0   0.239  -0.6573  -3.9181  -2.2822
 6QM  HAL2  H  HCH2  0   0.262   0.2748  -2.4580  -2.2839
 6QM  H341  H  HCH2  0   0.229   5.0715  -0.4234   1.4743
 6QM  H342  H  HCH2  0   0.227   4.6375  -1.5236   0.1603
 6QM  HAA1  H  HCH3  0   0.237   6.7247  -0.8767  -1.0698
 6QM  HAA2  H  HCH3  0   0.237   7.1559   0.2277   0.2467
 6QM  HAA3  H  HCH3  0   0.240   7.0809  -1.5087   0.5363
 6QM  HAB1  H  HCH3  0   0.228   1.3475  -3.0619  -0.1221
 6QM  HAB2  H  HCH3  0   0.221   0.3705  -4.5202  -0.0078
 6QM  HAB3  H  HCH3  0   0.236   1.5613  -4.3617  -1.2954

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
 6QM  N1   N2    aromatic  1.269  0.020  1.269
 6QM  N1   S1    aromatic  1.663  0.020  1.663
 6QM  N2   C3    aromatic  1.363  0.020  1.363
 6QM  C3   C4    aromatic  1.382  0.020  1.382
 6QM  C3   C6    single    1.464  0.020  1.464
 6QM  C4   C7    single    1.462  0.020  1.462
 6QM  C4   S1    aromatic  1.699  0.020  1.699
 6QM  C6   C21   aromatic  1.407  0.020  1.407
 6QM  C6   C25   aromatic  1.396  0.020  1.396
 6QM  C7   C16   aromatic  1.397  0.020  1.397
 6QM  C7   C12   aromatic  1.392  0.020  1.392
 6QM  C16  C15   aromatic  1.380  0.020  1.380
 6QM  C15  C14   aromatic  1.397  0.020  1.397
 6QM  C14  C13   aromatic  1.396  0.020  1.396
 6QM  C14  O33   single    1.340  0.020  1.340
 6QM  C13  C12   aromatic  1.385  0.020  1.385
 6QM  C21  C22   aromatic  1.390  0.020  1.390
 6QM  C21  O30   single    1.342  0.020  1.342
 6QM  C22  C23   aromatic  1.387  0.020  1.387
 6QM  C23  C24   aromatic  1.403  0.020  1.403
 6QM  C23  O29   single    1.347  0.020  1.347
 6QM  C24  C25   aromatic  1.383  0.020  1.383
 6QM  C24  CAL   single    1.506  0.020  1.506
 6QM  O33  C34   single    1.424  0.020  1.424
 6QM  C34  CAA   single    1.509  0.020  1.509
 6QM  CAL  CAB   single    1.529  0.020  1.529
 6QM  C25  H25   single    0.930  0.020  1.080
 6QM  C16  H16   single    0.930  0.020  1.080
 6QM  C12  H12   single    0.930  0.020  1.080
 6QM  C15  H15   single    0.930  0.020  1.080
 6QM  C13  H13   single    0.930  0.020  1.080
 6QM  C22  H22   single    0.930  0.020  1.080
 6QM  O30  H30   single    0.850  0.020  0.980
 6QM  O29  H29   single    0.850  0.020  0.980
 6QM  CAL  HAL1  single    0.970  0.020  1.090
 6QM  CAL  HAL2  single    0.970  0.020  1.090
 6QM  C34  H341  single    0.970  0.020  1.090
 6QM  C34  H342  single    0.970  0.020  1.090
 6QM  CAA  HAA1  single    0.970  0.020  1.090
 6QM  CAA  HAA2  single    0.970  0.020  1.090
 6QM  CAA  HAA3  single    0.970  0.020  1.090
 6QM  CAB  HAB1  single    0.970  0.020  1.090
 6QM  CAB  HAB2  single    0.970  0.020  1.090
 6QM  CAB  HAB3  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
 6QM  S1    N1   N2    110.93  3.000
 6QM  C3    N2   N1    116.19  3.000
 6QM  C6    C3   C4    129.28  3.000
 6QM  C6    C3   N2    118.54  3.000
 6QM  C4    C3   N2    112.18  3.000
 6QM  S1    C4   C7    121.61  3.000
 6QM  S1    C4   C3    107.14  3.000
 6QM  C7    C4   C3    131.19  3.000
 6QM  C25   C6   C21   117.66  3.000
 6QM  C25   C6   C3    121.13  3.000
 6QM  C21   C6   C3    121.22  3.000
 6QM  C12   C7   C16   118.50  3.000
 6QM  C12   C7   C4    120.59  3.000
 6QM  C16   C7   C4    120.90  3.000
 6QM  H16   C16  C15   119.07  3.000
 6QM  H16   C16  C7    120.09  3.000
 6QM  C15   C16  C7    120.83  3.000
 6QM  H15   C15  C14   119.48  3.000
 6QM  H15   C15  C16   120.19  3.000
 6QM  C14   C15  C16   120.32  3.000
 6QM  O33   C14  C13   124.36  3.000
 6QM  O33   C14  C15   116.35  3.000
 6QM  C13   C14  C15   119.29  3.000
 6QM  H13   C13  C12   118.65  3.000
 6QM  H13   C13  C14   121.51  3.000
 6QM  C12   C13  C14   119.84  3.000
 6QM  H12   C12  C13   118.91  3.000
 6QM  H12   C12  C7    119.87  3.000
 6QM  C13   C12  C7    121.22  3.000
 6QM  O30   C21  C22   116.91  3.000
 6QM  O30   C21  C6    123.40  3.000
 6QM  C22   C21  C6    119.69  3.000
 6QM  H22   C22  C23   119.77  3.000
 6QM  H22   C22  C21   119.31  3.000
 6QM  C23   C22  C21   120.92  3.000
 6QM  O29   C23  C24   122.65  3.000
 6QM  O29   C23  C22   116.60  3.000
 6QM  C24   C23  C22   120.75  3.000
 6QM  CAL   C24  C25   120.71  3.000
 6QM  CAL   C24  C23   122.04  3.000
 6QM  C25   C24  C23   117.19  3.000
 6QM  H25   C25  C24   117.58  3.000
 6QM  H25   C25  C6    118.72  3.000
 6QM  C24   C25  C6    123.71  3.000
 6QM  H29   O29  C23   111.18  3.000
 6QM  H30   O30  C21   109.53  3.000
 6QM  C34   O33  C14   119.11  3.000
 6QM  C4    S1   N1     93.55  3.000
 6QM  H342  C34  H341  107.67  3.000
 6QM  H342  C34  CAA   110.55  3.000
 6QM  H341  C34  CAA   110.44  3.000
 6QM  H342  C34  O33   109.90  3.000
 6QM  H341  C34  O33   110.14  3.000
 6QM  CAA   C34  O33   108.15  3.000
 6QM  HAA3  CAA  HAA2  107.89  3.000
 6QM  HAA3  CAA  HAA1  107.92  3.000
 6QM  HAA2  CAA  HAA1  108.73  3.000
 6QM  HAA3  CAA  C34   109.15  3.000
 6QM  HAA2  CAA  C34   111.47  3.000
 6QM  HAA1  CAA  C34   111.55  3.000
 6QM  HAL2  CAL  HAL1  104.76  3.000
 6QM  HAL2  CAL  CAB   109.17  3.000
 6QM  HAL1  CAL  CAB   109.80  3.000
 6QM  HAL2  CAL  C24   108.79  3.000
 6QM  HAL1  CAL  C24   111.31  3.000
 6QM  CAB   CAL  C24   112.68  3.000
 6QM  HAB3  CAB  HAB2  107.66  3.000
 6QM  HAB3  CAB  HAB1  107.98  3.000
 6QM  HAB2  CAB  HAB1  107.47  3.000
 6QM  HAB3  CAB  CAL   110.88  3.000
 6QM  HAB2  CAB  CAL   111.96  3.000
 6QM  HAB1  CAB  CAL   110.70  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
 6QM  CONST_01  C4    C3   N2   N1     0.00   0.0  0
 6QM  CONST_02  C6    C3   N2   N1   180.00   0.0  0
 6QM  CONST_03  C3    C4   S1   N1     0.00   0.0  0
 6QM  CONST_04  C7    C4   S1   N1   180.00   0.0  0
 6QM  CONST_05  C4    S1   N1   N2     0.00   0.0  0
 6QM  CONST_06  C7    C4   C3   N2   180.00   0.0  0
 6QM  CONST_07  S1    C4   C3   N2     0.00   0.0  0
 6QM  CONST_10  S1    N1   N2   C3     0.00   0.0  0
 6QM  CONST_13  C22   C21  C6   C3   180.00   0.0  0
 6QM  CONST_14  C24   C25  C6   C3   180.00   0.0  0
 6QM  CONST_17  C15   C16  C7   C4   180.00   0.0  0
 6QM  CONST_18  C13   C12  C7   C4   180.00   0.0  0
 6QM  CONST_19  C7    C4   C3   C6     0.00   0.0  0
 6QM  CONST_20  S1    C4   C3   C6   180.00   0.0  0
 6QM  CONST_21  C23   C22  C21  C6     0.00   0.0  0
 6QM  CONST_22  C23   C24  C25  C6     0.00   0.0  0
 6QM  CONST_23  C14   C15  C16  C7     0.00   0.0  0
 6QM  CONST_24  C14   C13  C12  C7     0.00   0.0  0
 6QM  CONST_26  C13   C12  C7   C16    0.00   0.0  0
 6QM  CONST_27  C13   C14  C15  C16    0.00   0.0  0
 6QM  CONST_28  C12   C7   C16  C15    0.00   0.0  0
 6QM  CONST_29  C12   C13  C14  C15    0.00   0.0  0
 6QM  CONST_31  C24   C25  C6   C21    0.00   0.0  0
 6QM  CONST_32  C24   C23  C22  C21    0.00   0.0  0
 6QM  CONST_33  C25   C6   C21  C22    0.00   0.0  0
 6QM  CONST_34  C25   C24  C23  C22    0.00   0.0  0
 6QM  CONST_35  O30   C21  C6   C3     0.00   0.0  0
 6QM  CONST_36  CAL   C24  C25  C6   180.00   0.0  0
 6QM  CONST_37  O33   C14  C15  C16  180.00   0.0  0
 6QM  CONST_38  O33   C14  C13  C12  180.00   0.0  0
 6QM  CONST_39  O29   C23  C22  C21  180.00   0.0  0
 6QM  CONST_40  CAL   C24  C23  C22  180.00   0.0  0
 6QM  CONST_41  O30   C21  C22  C23  180.00   0.0  0
 6QM  CONST_42  O30   C21  C6   C25  180.00   0.0  0
 6QM  CONST_43  O29   C23  C24  C25  180.00   0.0  0
 6QM  CONST_44  H25   C25  C6   C3     0.00   0.0  0
 6QM  CONST_45  H16   C16  C7   C4     0.00   0.0  0
 6QM  CONST_46  H12   C12  C7   C4     0.00   0.0  0
 6QM  CONST_47  H22   C22  C21  C6   180.00   0.0  0
 6QM  CONST_48  H15   C15  C16  C7   180.00   0.0  0
 6QM  CONST_49  H13   C13  C12  C7   180.00   0.0  0
 6QM  Var_01    CAB   CAL  C24  C23  -78.62  30.0  2
 6QM  Var_02    CAA   C34  O33  C14  179.95  30.0  3
 6QM  Var_03    HAB1  CAB  CAL  C24  -61.94  30.0  3
 6QM  Var_04    HAA1  CAA  C34  O33  -60.82  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
 6QM  plan-1  N1   0.020
 6QM  plan-1  N2   0.020
 6QM  plan-1  C3   0.020
 6QM  plan-1  C4   0.020
 6QM  plan-1  C6   0.020
 6QM  plan-1  C7   0.020
 6QM  plan-1  S1   0.020
 6QM  plan-2  C3   0.020
 6QM  plan-2  C6   0.020
 6QM  plan-2  C21  0.020
 6QM  plan-2  C22  0.020
 6QM  plan-2  C23  0.020
 6QM  plan-2  C24  0.020
 6QM  plan-2  C25  0.020
 6QM  plan-2  O29  0.020
 6QM  plan-2  O30  0.020
 6QM  plan-2  CAL  0.020
 6QM  plan-2  H25  0.020
 6QM  plan-2  H22  0.020
 6QM  plan-3  C4   0.020
 6QM  plan-3  C7   0.020
 6QM  plan-3  C16  0.020
 6QM  plan-3  C15  0.020
 6QM  plan-3  C14  0.020
 6QM  plan-3  C13  0.020
 6QM  plan-3  C12  0.020
 6QM  plan-3  O33  0.020
 6QM  plan-3  H16  0.020
 6QM  plan-3  H12  0.020
 6QM  plan-3  H15  0.020
 6QM  plan-3  H13  0.020

