# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Sun Apr  5 18:28:06 2020
#   Inital geometry file: a 62 line input string
#   Ligand name: 3-(2-methyl-1,3-thiazol-4-yl)aniline
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: Cc1scc(n1)c2cccc(N)c2
#
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
 56K  56K  3-(2-methyl-1,3-thiazol-4-yl)aniline  ligand  23  13  .  2021-08-04  2021-08-04  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_56K
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
 56K  C1   C  CR16  0  -0.230   2.8617   1.6573   0.0575
 56K  C2   C  CR16  0  -0.369   1.4767   1.6215   0.0399
 56K  C3   C  CR6   0   0.064   0.8224   0.3871   0.0288
 56K  C4   C  CR16  0  -0.384   1.5735  -0.7849   0.0389
 56K  C5   C  CR6   0   0.336   2.9718  -0.7526   0.0611
 56K  C6   C  CR16  0  -0.339   3.6114   0.4917   0.0676
 56K  C8   C  CR5   0   0.356  -0.6459   0.3059   0.0067
 56K  N7   N  NH2   0  -0.862   3.6986  -1.9222   0.1291
 56K  C12  C  CR15  0  -0.589  -1.5099   1.3616  -0.0459
 56K  S11  S  S2    0   0.234  -3.1230   0.7989  -0.0538
 56K  C10  C  CR5   0   0.051  -2.5460  -0.8288   0.0137
 56K  N9   N  N     0  -0.402  -1.2573  -0.9197   0.0388
 56K  C13  C  CH3   0  -0.718  -3.4797  -1.9884   0.0441
 56K  H1   H  HCR6  0   0.253   3.3711   2.6127   0.0625
 56K  H2   H  HCR6  0   0.241   0.9181   2.5481   0.0341
 56K  H3   H  HCR6  0   0.252   1.0650  -1.7412   0.0302
 56K  H4   H  HCR6  0   0.255   4.6937   0.5426   0.0811
 56K  H5   H  HNH2  0   0.378   3.2385  -2.7446  -0.2265
 56K  H6   H  HNH2  0   0.378   4.6526  -1.8617  -0.1883
 56K  H7   H  HCR5  0   0.303  -1.2914   2.4166  -0.0822
 56K  H8   H  HCH3  0   0.254  -4.5189  -1.6737  -0.0213
 56K  H9   H  HCH3  0   0.268  -3.2756  -2.6620  -0.7879
 56K  H10  H  HCH3  0   0.269  -3.3552  -2.5530   0.9683

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
 56K  C13  C10  single    1.489  0.020  1.489
 56K  C10  S11  aromatic  1.728  0.020  1.728
 56K  C10  N9   aromatic  1.292  0.020  1.292
 56K  S11  C12  aromatic  1.708  0.020  1.708
 56K  N9   C8   aromatic  1.370  0.020  1.370
 56K  C12  C8   aromatic  1.365  0.020  1.365
 56K  C8   C3   single    1.471  0.020  1.471
 56K  C2   C3   aromatic  1.397  0.020  1.397
 56K  C2   C1   aromatic  1.386  0.020  1.386
 56K  C3   C4   aromatic  1.392  0.020  1.392
 56K  C1   C6   aromatic  1.386  0.020  1.386
 56K  C4   C5   aromatic  1.399  0.020  1.399
 56K  C6   C5   aromatic  1.399  0.020  1.399
 56K  C5   N7   single    1.379  0.020  1.379
 56K  C1   H1   single    0.930  0.020  1.080
 56K  C2   H2   single    0.930  0.020  1.080
 56K  C4   H3   single    0.930  0.020  1.080
 56K  C6   H4   single    0.930  0.020  1.080
 56K  N7   H5   single    0.890  0.020  1.040
 56K  N7   H6   single    0.890  0.020  1.040
 56K  C12  H7   single    0.930  0.020  1.080
 56K  C13  H8   single    0.970  0.020  1.090
 56K  C13  H9   single    0.970  0.020  1.090
 56K  C13  H10  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
 56K  H1   C1   C6   119.18  3.000
 56K  H1   C1   C2   119.55  3.000
 56K  C6   C1   C2   121.27  3.000
 56K  H2   C2   C3   120.99  3.000
 56K  H2   C2   C1   119.60  3.000
 56K  C3   C2   C1   119.41  3.000
 56K  C8   C3   C4   119.49  3.000
 56K  C4   C3   C2   119.42  3.000
 56K  C8   C3   C2   121.09  3.000
 56K  H3   C4   C5   119.32  3.000
 56K  H3   C4   C3   119.34  3.000
 56K  C5   C4   C3   121.34  3.000
 56K  N7   C5   C6   120.88  3.000
 56K  N7   C5   C4   120.54  3.000
 56K  C6   C5   C4   118.52  3.000
 56K  H4   C6   C5   119.89  3.000
 56K  H4   C6   C1   120.06  3.000
 56K  C5   C6   C1   120.05  3.000
 56K  N9   C8   C12  114.22  3.000
 56K  C12  C8   C3   126.13  3.000
 56K  N9   C8   C3   119.64  3.000
 56K  H6   N7   H5   111.74  3.000
 56K  H6   N7   C5   115.64  3.000
 56K  H5   N7   C5   115.75  3.000
 56K  H7   C12  S11  120.91  3.000
 56K  H7   C12  C8   129.03  3.000
 56K  S11  C12  C8   110.06  3.000
 56K  C10  S11  C12   89.70  3.000
 56K  C13  C10  N9   124.76  3.000
 56K  N9   C10  S11  113.58  3.000
 56K  C13  C10  S11  121.66  3.000
 56K  C10  N9   C8   112.44  3.000
 56K  H10  C13  H9   107.80  3.000
 56K  H10  C13  H8   108.06  3.000
 56K  H9   C13  H8   108.17  3.000
 56K  H10  C13  C10  110.43  3.000
 56K  H9   C13  C10  110.38  3.000
 56K  H8   C13  C10  111.87  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
 56K  CONST_01  C8   C3   C2   C1   180.00   0.0  0
 56K  CONST_02  C4   C3   C2   C1     0.00   0.0  0
 56K  CONST_03  C4   C5   C6   C1     0.00   0.0  0
 56K  CONST_04  N9   C8   C3   C2   180.00   0.0  0
 56K  CONST_05  C12  C8   C3   C2     0.00   0.0  0
 56K  CONST_06  C5   C4   C3   C2     0.00   0.0  0
 56K  CONST_07  C5   C6   C1   C2     0.00   0.0  0
 56K  CONST_08  C10  N9   C8   C3   180.00   0.0  0
 56K  CONST_09  S11  C12  C8   C3   180.00   0.0  0
 56K  CONST_10  C6   C1   C2   C3     0.00   0.0  0
 56K  CONST_11  C6   C5   C4   C3     0.00   0.0  0
 56K  CONST_12  N9   C8   C3   C4     0.00   0.0  0
 56K  CONST_13  C12  C8   C3   C4   180.00   0.0  0
 56K  CONST_14  C8   C3   C4   C5   180.00   0.0  0
 56K  CONST_15  S11  C10  N9   C8     0.00   0.0  0
 56K  CONST_16  C10  S11  C12  C8     0.00   0.0  0
 56K  CONST_17  N9   C10  S11  C12    0.00   0.0  0
 56K  CONST_18  C10  N9   C8   C12    0.00   0.0  0
 56K  CONST_19  N9   C8   C12  S11    0.00   0.0  0
 56K  CONST_20  N7   C5   C6   C1   180.00   0.0  0
 56K  CONST_21  N7   C5   C4   C3   180.00   0.0  0
 56K  CONST_22  C13  C10  N9   C8   180.00   0.0  0
 56K  CONST_23  C13  C10  S11  C12  180.00   0.0  0
 56K  CONST_24  H3   C4   C3   C2   180.00   0.0  0
 56K  CONST_25  H4   C6   C1   C2   180.00   0.0  0
 56K  CONST_26  H7   C12  C8   C3     0.00   0.0  0
 56K  CONST_27  H1   C1   C2   C3   180.00   0.0  0
 56K  CONST_28  H2   C2   C3   C4   180.00   0.0  0
 56K  Var_01    H8   C13  C10  S11    2.28  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
 56K  plan-1  C3   0.020
 56K  plan-1  C8   0.020
 56K  plan-1  C12  0.020
 56K  plan-1  S11  0.020
 56K  plan-1  C10  0.020
 56K  plan-1  N9   0.020
 56K  plan-1  C13  0.020
 56K  plan-1  H7   0.020
 56K  plan-2  C1   0.020
 56K  plan-2  C2   0.020
 56K  plan-2  C3   0.020
 56K  plan-2  C4   0.020
 56K  plan-2  C5   0.020
 56K  plan-2  C6   0.020
 56K  plan-2  C8   0.020
 56K  plan-2  N7   0.020
 56K  plan-2  H1   0.020
 56K  plan-2  H2   0.020
 56K  plan-2  H3   0.020
 56K  plan-2  H4   0.020
 56K  plan-3  C5   0.020
 56K  plan-3  N7   0.020
 56K  plan-3  H5   0.020
 56K  plan-3  H6   0.020

