# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Fri Jul 29 14:41:38 2022
#   Inital geometry file: a 71 line input string
#   Ligand name: 4-(1,3-thiazol-5-ylmethoxy)benzamide
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: NC(=O)c1ccc(OCc2scnc2)cc1
#
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
 8BK  8BK  "4-(1,3-thiazol-5-ylmethoxy)benzamide"
  ligand  26  16  .  2022-09-16  2022-09-16
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_8BK
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
 8BK  C4   C  CR16  0  -0.365   8.8943  15.5436  -11.0546
 8BK  C5   C  CR6   0   0.395   9.0525  14.8645   -9.8494
 8BK  C6   C  CH2   0  -0.253  11.4168  15.1208   -9.8690
 8BK  C11  C  CR16  0  -0.250   6.6645  14.6305   -9.6795
 8BK  C7   C  CR5   0  -0.232  12.5557  14.7761   -8.9819
 8BK  C8   C  CR15  0  -0.027  13.6660  14.0483   -9.2744
 8BK  C9   C  CR15  0  -0.211  14.1545  14.5037   -7.1937
 8BK  C10  C  CR16  0  -0.333   7.9235  14.4057   -9.1658
 8BK  N1   N  NH2   0  -0.816   4.9524  15.7707  -12.6948
 8BK  N2   N  N     0  -0.352  14.5668  13.9012   -8.2612
 8BK  C3   C  CR16  0  -0.263   7.6197  15.7516  -11.5632
 8BK  O1   O  O     0  -0.476   4.1489  15.4956  -10.6085
 8BK  C2   C  CR6   0  -0.062   6.4890  15.2978  -10.8936
 8BK  O2   O  O2    0  -0.462  10.2381  14.6085   -9.2693
 8BK  S1   S  S2    0   0.234  12.6417  15.3013   -7.3463
 8BK  H1   H  HCR6  0   0.288   9.7416  15.9213  -11.6102
 8BK  H2   H  HCH2  0   0.261  11.5866  14.6792  -10.8565
 8BK  H3   H  HCH2  0   0.259  11.3378  16.2056   -9.9974
 8BK  H4   H  HCR6  0   0.261   5.8017  14.2751   -9.1322
 8BK  H8   H  HCR6  0   0.267   8.0461  13.8782   -8.2284
 8BK  H9   H  HNH2  0   0.401   4.0278  15.9018  -13.0718
 8BK  H10  H  HNH2  0   0.409   5.6931  15.6258  -13.3585
 8BK  H12  H  HCR6  0   0.261   7.5351  16.3031  -12.4912
 8BK  H5   H  HCR5  0   0.278  13.8592  13.5987  -10.2390
 8BK  H6   H  HCR5  0   0.304  14.6956  14.5159   -6.2573
 8BK  C1   C  C     0   0.483   5.0975  15.5253  -11.3808

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
 8BK  N1   C1   single    1.345  0.020  1.345
 8BK  C3   C4   aromatic  1.388  0.020  1.388
 8BK  C3   C2   aromatic  1.390  0.020  1.390
 8BK  C1   C2   single    1.492  0.020  1.492
 8BK  C1   O1   double    1.224  0.020  1.224
 8BK  C4   C5   aromatic  1.392  0.020  1.392
 8BK  C2   C11  aromatic  1.396  0.020  1.396
 8BK  C6   O2   single    1.418  0.020  1.418
 8BK  C6   C7   single    1.484  0.020  1.484
 8BK  C5   O2   single    1.345  0.020  1.345
 8BK  C5   C10  aromatic  1.397  0.020  1.397
 8BK  C11  C10  aromatic  1.378  0.020  1.378
 8BK  C8   C7   aromatic  1.359  0.020  1.359
 8BK  C8   N2   aromatic  1.364  0.020  1.364
 8BK  C7   S1   aromatic  1.720  0.020  1.720
 8BK  N2   C9   aromatic  1.293  0.020  1.293
 8BK  S1   C9   aromatic  1.717  0.020  1.717
 8BK  C4   H1   single    0.930  0.020  1.080
 8BK  C6   H2   single    0.970  0.020  1.090
 8BK  C6   H3   single    0.970  0.020  1.090
 8BK  C11  H4   single    0.930  0.020  1.080
 8BK  C10  H8   single    0.930  0.020  1.080
 8BK  N1   H9   single    0.860  0.020  1.020
 8BK  N1   H10  single    0.860  0.020  1.020
 8BK  C3   H12  single    0.930  0.020  1.080
 8BK  C8   H5   single    0.930  0.020  1.080
 8BK  C9   H6   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
 8BK  H1   C4   C3   118.62  3.000
 8BK  H1   C4   C5   121.74  3.000
 8BK  C3   C4   C5   119.64  3.000
 8BK  O2   C5   C10  116.03  3.000
 8BK  C10  C5   C4   119.46  3.000
 8BK  O2   C5   C4   124.50  3.000
 8BK  H3   C6   H2   107.76  3.000
 8BK  H3   C6   O2   110.33  3.000
 8BK  H2   C6   O2   111.37  3.000
 8BK  H3   C6   C7   110.83  3.000
 8BK  H2   C6   C7   109.05  3.000
 8BK  O2   C6   C7   107.52  3.000
 8BK  H4   C11  C2   119.77  3.000
 8BK  H4   C11  C10  119.11  3.000
 8BK  C2   C11  C10  121.11  3.000
 8BK  S1   C7   C8   109.10  3.000
 8BK  S1   C7   C6   122.40  3.000
 8BK  C8   C7   C6   128.50  3.000
 8BK  H5   C8   N2   119.99  3.000
 8BK  H5   C8   C7   124.07  3.000
 8BK  N2   C8   C7   115.94  3.000
 8BK  H6   C9   S1   120.84  3.000
 8BK  H6   C9   N2   124.08  3.000
 8BK  S1   C9   N2   115.08  3.000
 8BK  H8   C10  C11  120.37  3.000
 8BK  H8   C10  C5   119.48  3.000
 8BK  C11  C10  C5   120.15  3.000
 8BK  H10  N1   H9   116.63  3.000
 8BK  H10  N1   C1   122.65  3.000
 8BK  H9   N1   C1   119.25  3.000
 8BK  C9   N2   C8   110.64  3.000
 8BK  H12  C3   C2   121.03  3.000
 8BK  H12  C3   C4   117.53  3.000
 8BK  C2   C3   C4   121.42  3.000
 8BK  C1   C2   C3   123.47  3.000
 8BK  C1   C2   C11  118.30  3.000
 8BK  C3   C2   C11  118.20  3.000
 8BK  C6   O2   C5   118.80  3.000
 8BK  C9   S1   C7    89.24  3.000
 8BK  C2   C1   O1   120.88  3.000
 8BK  O1   C1   N1   122.52  3.000
 8BK  C2   C1   N1   116.59  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
 8BK  CONST_01  C11  C2   C3   C4      0.00   0.0  0
 8BK  CONST_02  C11  C10  C5   C4      0.00   0.0  0
 8BK  CONST_03  C2   C3   C4   C5      0.00   0.0  0
 8BK  CONST_04  C2   C11  C10  C5      0.00   0.0  0
 8BK  CONST_05  C9   N2   C8   C7      0.00   0.0  0
 8BK  CONST_06  N2   C9   S1   C7      0.00   0.0  0
 8BK  CONST_07  C9   S1   C7   C8      0.00   0.0  0
 8BK  CONST_08  S1   C9   N2   C8      0.00   0.0  0
 8BK  CONST_09  C3   C4   C5   C10     0.00   0.0  0
 8BK  CONST_10  C3   C2   C11  C10     0.00   0.0  0
 8BK  CONST_11  S1   C7   C8   N2      0.00   0.0  0
 8BK  CONST_12  C1   C2   C3   C4    180.00   0.0  0
 8BK  CONST_13  N2   C8   C7   C6    180.00   0.0  0
 8BK  CONST_14  C9   S1   C7   C6    180.00   0.0  0
 8BK  CONST_15  O2   C5   C10  C11   180.00   0.0  0
 8BK  CONST_16  C1   C2   C11  C10   180.00   0.0  0
 8BK  CONST_17  O2   C5   C4   C3    180.00   0.0  0
 8BK  CONST_18  H8   C10  C5   C4    180.00   0.0  0
 8BK  CONST_19  H12  C3   C4   C5    180.00   0.0  0
 8BK  CONST_20  H4   C11  C10  C5    180.00   0.0  0
 8BK  CONST_21  H12  C3   C2   C11   180.00   0.0  0
 8BK  CONST_22  H6   C9   S1   C7    180.00   0.0  0
 8BK  CONST_23  H6   C9   N2   C8    180.00   0.0  0
 8BK  CONST_24  H5   C8   N2   C9    180.00   0.0  0
 8BK  CONST_25  H1   C4   C5   C10   180.00   0.0  0
 8BK  CONST_26  H4   C11  C2   C3    180.00   0.0  0
 8BK  CONST_27  H1   C4   C3   C2    180.00   0.0  0
 8BK  CONST_28  H8   C10  C11  C2    180.00   0.0  0
 8BK  CONST_29  H5   C8   C7   S1    180.00   0.0  0
 8BK  CONST_30  H9   N1   C1   C2    180.00   0.0  0
 8BK  CONST_31  H10  N1   C1   C2      0.00   0.0  0
 8BK  CONST_32  H9   N1   C1   O1      0.00   0.0  0
 8BK  CONST_33  H10  N1   C1   O1    180.00   0.0  0
 8BK  Var_01    C6   O2   C5   C4      3.77  30.0  2
 8BK  Var_02    C7   C6   O2   C5    176.07  30.0  1
 8BK  Var_03    C10  C5   O2   C6   -176.07  30.0  1
 8BK  Var_04    N1   C1   C2   C11  -159.65  30.0  2
 8BK  Var_05    O1   C1   C2   C11    20.83  30.0  2
 8BK  Var_06    O2   C6   C7   C8    121.41  30.0  2
 8BK  Var_07    C3   C2   C1   N1     22.44  30.0  2
 8BK  Var_08    O1   C1   C2   C3   -157.07  30.0  2
 8BK  Var_09    S1   C7   C6   O2    -59.26  30.0  2
 8BK  Var_10    H2   C6   C7   C8      0.52  30.0  2
 8BK  Var_11    H3   C6   C7   C8   -117.94  30.0  2
 8BK  Var_12    H2   C6   C7   S1    179.85  30.0  2
 8BK  Var_13    H3   C6   C7   S1     61.39  30.0  2
 8BK  Var_14    H2   C6   O2   C5    -64.52  30.0  1
 8BK  Var_15    H3   C6   O2   C5     55.10  30.0  1

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
 8BK  plan-1  C6   0.020
 8BK  plan-1  C7   0.020
 8BK  plan-1  C8   0.020
 8BK  plan-1  C9   0.020
 8BK  plan-1  N2   0.020
 8BK  plan-1  S1   0.020
 8BK  plan-1  H5   0.020
 8BK  plan-1  H6   0.020
 8BK  plan-2  C4   0.020
 8BK  plan-2  C5   0.020
 8BK  plan-2  C11  0.020
 8BK  plan-2  C10  0.020
 8BK  plan-2  C3   0.020
 8BK  plan-2  C2   0.020
 8BK  plan-2  O2   0.020
 8BK  plan-2  H1   0.020
 8BK  plan-2  H4   0.020
 8BK  plan-2  H8   0.020
 8BK  plan-2  H12  0.020
 8BK  plan-2  C1   0.020
 8BK  plan-3  N1   0.020
 8BK  plan-3  O1   0.020
 8BK  plan-3  C2   0.020
 8BK  plan-3  H9   0.020
 8BK  plan-3  H10  0.020
 8BK  plan-3  C1   0.020

