# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Sat May  2 18:48:40 2020
#   Inital geometry file: a 62 line input string
#   Ligand name: 5-(4-bromobenzyl)-1,3-thiazol-2-amine
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: Nc1sc(Cc2ccc(Br)cc2)cn1
#
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
 S0F  S0F  5-(4-bromobenzyl)-1,3-thiazol-2-amine  ligand  23  14  .  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_S0F
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
 S0F  C13  C   CR16  0  -0.321   0.5460   0.8343  -1.6204
 S0F  C14  C   CR16  0  -0.273   0.2771   0.9272   0.7536
 S0F  C11  C   CR16  0  -0.211   1.8127   0.2834  -1.4670
 S0F  C12  C   CR16  0  -0.214   1.5383   0.3811   0.9296
 S0F  C5   C   CR15  0  -0.055  -3.5159   1.2523   0.9582
 S0F  C8   C   CR6   0   0.135  -0.2348   1.1640  -0.5198
 S0F  C9   C   CR6   0  -0.126   2.2975   0.0620  -0.1889
 S0F  C4   C   CR5   0  -0.185  -2.6840   0.9440  -0.0618
 S0F  C1   C   CR5   0   0.276  -4.2700  -0.7827   0.6410
 S0F  C7   C   CH2   0  -0.586  -1.6096   1.7621  -0.6931
 S0F  N2   N   N     0  -0.434  -4.4058   0.2899   1.3562
 S0F  N6   N   NH2   0  -0.816  -5.0471  -1.8866   0.7535
 S0F  S3   S   S2    0   0.157  -3.0258  -0.6847  -0.5788
 S0F  BR1  BR  BR    0  -0.052   4.0173  -0.6878   0.0392
 S0F  H1   H   HCR6  0   0.265   0.1677   1.0073  -2.6206
 S0F  H2   H   HCR6  0   0.260  -0.3161   1.1681   1.6279
 S0F  H3   H   HCR6  0   0.279   2.4003   0.0353  -2.3407
 S0F  H4   H   HCR6  0   0.279   1.9162   0.2092   1.9284
 S0F  H6   H   HCH2  0   0.281  -1.6406   2.7555  -0.2382
 S0F  H7   H   HCH2  0   0.276  -1.8108   1.9061  -1.7575
 S0F  H8   H   HNH2  0   0.399  -5.5572  -1.9709   1.6189
 S0F  H9   H   HNH2  0   0.403  -4.6940  -2.7609   0.4020
 S0F  H5   H   HCR5  0   0.264  -3.5079   2.2078   1.4670

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
 S0F  C7   C8   single    1.509  0.020  1.509
 S0F  C7   C4   single    1.491  0.020  1.491
 S0F  C13  C8   aromatic  1.389  0.020  1.389
 S0F  C13  C11  aromatic  1.390  0.020  1.390
 S0F  C8   C14  aromatic  1.393  0.020  1.393
 S0F  C11  C9   aromatic  1.385  0.020  1.385
 S0F  C14  C12  aromatic  1.386  0.020  1.386
 S0F  C9   C12  aromatic  1.389  0.020  1.389
 S0F  C9   BR1  single    1.890  0.020  1.890
 S0F  C5   C4   aromatic  1.352  0.020  1.352
 S0F  C5   N2   aromatic  1.370  0.020  1.370
 S0F  C4   S3   aromatic  1.743  0.020  1.743
 S0F  N2   C1   aromatic  1.296  0.020  1.296
 S0F  S3   C1   aromatic  1.745  0.020  1.745
 S0F  C1   N6   single    1.355  0.020  1.355
 S0F  C13  H1   single    0.930  0.020  1.080
 S0F  C14  H2   single    0.930  0.020  1.080
 S0F  C11  H3   single    0.930  0.020  1.080
 S0F  C12  H4   single    0.930  0.020  1.080
 S0F  C5   H5   single    0.930  0.020  1.080
 S0F  C7   H6   single    0.970  0.020  1.090
 S0F  C7   H7   single    0.970  0.020  1.090
 S0F  N6   H8   single    0.890  0.020  1.040
 S0F  N6   H9   single    0.890  0.020  1.040

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
 S0F  H1   C13  C8   119.83  3.000
 S0F  H1   C13  C11  118.91  3.000
 S0F  C8   C13  C11  121.26  3.000
 S0F  H2   C14  C8   119.92  3.000
 S0F  H2   C14  C12  118.91  3.000
 S0F  C8   C14  C12  121.18  3.000
 S0F  H3   C11  C9   121.24  3.000
 S0F  H3   C11  C13  119.79  3.000
 S0F  C9   C11  C13  118.97  3.000
 S0F  H4   C12  C9   121.07  3.000
 S0F  H4   C12  C14  119.86  3.000
 S0F  C9   C12  C14  119.07  3.000
 S0F  H5   C5   N2   119.23  3.000
 S0F  H5   C5   C4   123.46  3.000
 S0F  N2   C5   C4   117.31  3.000
 S0F  C7   C8   C14  120.47  3.000
 S0F  C14  C8   C13  118.52  3.000
 S0F  C7   C8   C13  121.01  3.000
 S0F  BR1  C9   C12  119.43  3.000
 S0F  BR1  C9   C11  119.56  3.000
 S0F  C12  C9   C11  121.00  3.000
 S0F  S3   C4   C7   121.91  3.000
 S0F  S3   C4   C5   108.44  3.000
 S0F  C7   C4   C5   129.64  3.000
 S0F  S3   C1   N6   120.85  3.000
 S0F  N6   C1   N2   124.63  3.000
 S0F  S3   C1   N2   114.45  3.000
 S0F  H7   C7   H6   106.29  3.000
 S0F  H7   C7   C4   110.62  3.000
 S0F  H6   C7   C4   107.58  3.000
 S0F  H7   C7   C8   109.37  3.000
 S0F  H6   C7   C8   109.77  3.000
 S0F  C4   C7   C8   112.98  3.000
 S0F  C1   N2   C5   110.67  3.000
 S0F  H9   N6   H8   113.88  3.000
 S0F  H9   N6   C1   118.53  3.000
 S0F  H8   N6   C1   115.45  3.000
 S0F  C1   S3   C4    89.14  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
 S0F  CONST_01  C12  C14  C8   C13    0.00   0.0  0
 S0F  CONST_02  C12  C9   C11  C13    0.00   0.0  0
 S0F  CONST_03  C11  C13  C8   C14    0.00   0.0  0
 S0F  CONST_04  C11  C9   C12  C14    0.00   0.0  0
 S0F  CONST_05  C1   S3   C4   C5     0.00   0.0  0
 S0F  CONST_06  S3   C1   N2   C5     0.00   0.0  0
 S0F  CONST_07  C9   C11  C13  C8     0.00   0.0  0
 S0F  CONST_08  C9   C12  C14  C8     0.00   0.0  0
 S0F  CONST_09  C1   N2   C5   C4     0.00   0.0  0
 S0F  CONST_10  N2   C1   S3   C4     0.00   0.0  0
 S0F  CONST_11  S3   C4   C5   N2     0.00   0.0  0
 S0F  CONST_12  BR1  C9   C11  C13  180.00   0.0  0
 S0F  CONST_13  BR1  C9   C12  C14  180.00   0.0  0
 S0F  CONST_14  C7   C8   C13  C11  180.00   0.0  0
 S0F  CONST_15  C7   C8   C14  C12  180.00   0.0  0
 S0F  CONST_16  N6   C1   N2   C5   180.00   0.0  0
 S0F  CONST_17  N6   C1   S3   C4   180.00   0.0  0
 S0F  CONST_18  C7   C4   S3   C1   180.00   0.0  0
 S0F  CONST_19  N2   C5   C4   C7   180.00   0.0  0
 S0F  CONST_20  H2   C14  C8   C13  180.00   0.0  0
 S0F  CONST_21  H1   C13  C8   C14  180.00   0.0  0
 S0F  CONST_22  H4   C12  C9   C11  180.00   0.0  0
 S0F  CONST_23  H3   C11  C9   C12  180.00   0.0  0
 S0F  CONST_24  H5   C5   N2   C1   180.00   0.0  0
 S0F  Var_01    C4   C7   C8   C13  121.24  30.0  3
 S0F  Var_02    C8   C7   C4   C5   116.40  30.0  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
 S0F  plan-1  C5   0.020
 S0F  plan-1  C4   0.020
 S0F  plan-1  C1   0.020
 S0F  plan-1  C7   0.020
 S0F  plan-1  N2   0.020
 S0F  plan-1  N6   0.020
 S0F  plan-1  S3   0.020
 S0F  plan-1  H5   0.020
 S0F  plan-2  C13  0.020
 S0F  plan-2  C14  0.020
 S0F  plan-2  C11  0.020
 S0F  plan-2  C12  0.020
 S0F  plan-2  C8   0.020
 S0F  plan-2  C9   0.020
 S0F  plan-2  C7   0.020
 S0F  plan-2  BR1  0.020
 S0F  plan-2  H1   0.020
 S0F  plan-2  H2   0.020
 S0F  plan-2  H3   0.020
 S0F  plan-2  H4   0.020
 S0F  plan-3  C1   0.020
 S0F  plan-3  N6   0.020
 S0F  plan-3  H8   0.020
 S0F  plan-3  H9   0.020

