# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Tue Apr  7 04:31:24 2020
#   Inital geometry file: a 88 line input string
#   Ligand name: 4-(4-benzylphenyl)-1,3-thiazol-2-amine
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: Nc1scc(n1)c2ccc(Cc3ccccc3)cc2
#
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
 1V6  1V6  4-(4-benzylphenyl)-1,3-thiazol-2-amine  ligand  33  19  .  2021-08-03  2021-08-03  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_1V6
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
 1V6  CAE  C  CR16  0  -0.320  -4.3965   1.2787  -0.2365
 1V6  CAC  C  CR16  0  -0.238  -5.1659   1.5559   0.8874
 1V6  CAB  C  CR16  0  -0.272  -5.4254   0.5591   1.8176
 1V6  CAD  C  CR16  0  -0.239  -4.9131  -0.7169   1.6142
 1V6  CAF  C  CR16  0  -0.299  -4.1446  -0.9886   0.4914
 1V6  CAO  C  CR6   0   0.158  -3.8758   0.0055  -0.4473
 1V6  CAL  C  CH2   0  -0.623  -3.0066  -0.2911  -1.6452
 1V6  CAP  C  CR6   0   0.145  -1.5451  -0.2897  -1.2758
 1V6  CAH  C  CR16  0  -0.297  -0.8749  -1.4778  -0.9952
 1V6  CAJ  C  CR16  0  -0.316   0.4565  -1.4762  -0.6142
 1V6  CAG  C  CR16  0  -0.282  -0.8354   0.9021  -1.1675
 1V6  CAI  C  CR16  0  -0.280   0.4976   0.9101  -0.7881
 1V6  CAQ  C  CR6   0   0.039   1.1677  -0.2806  -0.5007
 1V6  CAS  C  CR5   0   0.379   2.5793  -0.2594  -0.0967
 1V6  NAM  N  N     0  -0.460   3.2466   0.9409  -0.0692
 1V6  CAR  C  CR5   0   0.267   4.4768   0.7932   0.3075
 1V6  NAA  N  NH2   0  -0.820   5.3863   1.7923   0.3719
 1V6  SAN  S  S2    0   0.176   4.9254  -0.8538   0.6657
 1V6  CAK  C  CR15  0  -0.606   3.3177  -1.3403   0.2699
 1V6  H1   H  HCR6  0   0.247  -4.2046   2.0630  -0.9598
 1V6  H2   H  HCR6  0   0.254  -5.5644   2.5519   1.0334
 1V6  H3   H  HCR6  0   0.254  -6.0262   0.7720   2.6924
 1V6  H4   H  HCR6  0   0.254  -5.1156  -1.5033   2.3304
 1V6  H5   H  HCR6  0   0.246  -3.7510  -1.9876   0.3418
 1V6  H6   H  HCH2  0   0.270  -3.2759  -1.2643  -2.0614
 1V6  H7   H  HCH2  0   0.269  -3.1921   0.4502  -2.4251
 1V6  H8   H  HCR6  0   0.250  -1.3987  -2.4223  -1.0837
 1V6  H9   H  HCR6  0   0.248   0.9397  -2.4235  -0.4104
 1V6  H10  H  HCR6  0   0.246  -1.3273   1.8431  -1.3850
 1V6  H11  H  HCR6  0   0.250   1.0260   1.8509  -0.7129
 1V6  H12  H  HNH2  0   0.402   5.0099   2.7272   0.3862
 1V6  H13  H  HNH2  0   0.405   6.1977   1.6671   0.9539
 1V6  H14  H  HCR5  0   0.297   3.0264  -2.3755   0.3399

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
 1V6  CAC  CAB  aromatic  1.388  0.020  1.388
 1V6  CAC  CAE  aromatic  1.390  0.020  1.390
 1V6  CAB  CAD  aromatic  1.390  0.020  1.390
 1V6  CAE  CAO  aromatic  1.392  0.020  1.392
 1V6  CAD  CAF  aromatic  1.387  0.020  1.387
 1V6  CAG  CAI  aromatic  1.386  0.020  1.386
 1V6  CAG  CAP  aromatic  1.391  0.020  1.391
 1V6  CAI  CAQ  aromatic  1.396  0.020  1.396
 1V6  CAO  CAF  aromatic  1.393  0.020  1.393
 1V6  CAO  CAL  single    1.509  0.020  1.509
 1V6  NAA  CAR  single    1.353  0.020  1.353
 1V6  NAM  CAR  aromatic  1.295  0.020  1.295
 1V6  NAM  CAS  aromatic  1.374  0.020  1.374
 1V6  CAL  CAP  single    1.507  0.020  1.507
 1V6  CAR  SAN  aromatic  1.744  0.020  1.744
 1V6  CAP  CAH  aromatic  1.393  0.020  1.393
 1V6  CAQ  CAS  single    1.469  0.020  1.469
 1V6  CAQ  CAJ  aromatic  1.396  0.020  1.396
 1V6  CAS  CAK  aromatic  1.359  0.020  1.359
 1V6  CAH  CAJ  aromatic  1.385  0.020  1.385
 1V6  SAN  CAK  aromatic  1.726  0.020  1.726
 1V6  CAE  H1   single    0.930  0.020  1.080
 1V6  CAC  H2   single    0.930  0.020  1.080
 1V6  CAB  H3   single    0.930  0.020  1.080
 1V6  CAD  H4   single    0.930  0.020  1.080
 1V6  CAF  H5   single    0.930  0.020  1.080
 1V6  CAL  H6   single    0.970  0.020  1.090
 1V6  CAL  H7   single    0.970  0.020  1.090
 1V6  CAH  H8   single    0.930  0.020  1.080
 1V6  CAJ  H9   single    0.930  0.020  1.080
 1V6  CAG  H10  single    0.930  0.020  1.080
 1V6  CAI  H11  single    0.930  0.020  1.080
 1V6  NAA  H12  single    0.890  0.020  1.040
 1V6  NAA  H13  single    0.890  0.020  1.040
 1V6  CAK  H14  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
 1V6  H1   CAE  CAO  119.65  3.000
 1V6  H1   CAE  CAC  119.55  3.000
 1V6  CAO  CAE  CAC  120.80  3.000
 1V6  H2   CAC  CAB  120.10  3.000
 1V6  H2   CAC  CAE  119.75  3.000
 1V6  CAB  CAC  CAE  120.15  3.000
 1V6  H3   CAB  CAD  120.23  3.000
 1V6  H3   CAB  CAC  120.28  3.000
 1V6  CAD  CAB  CAC  119.50  3.000
 1V6  H4   CAD  CAF  119.78  3.000
 1V6  H4   CAD  CAB  120.07  3.000
 1V6  CAF  CAD  CAB  120.15  3.000
 1V6  H5   CAF  CAO  119.63  3.000
 1V6  H5   CAF  CAD  119.55  3.000
 1V6  CAO  CAF  CAD  120.82  3.000
 1V6  CAL  CAO  CAF  120.37  3.000
 1V6  CAL  CAO  CAE  121.03  3.000
 1V6  CAF  CAO  CAE  118.59  3.000
 1V6  H7   CAL  H6   106.91  3.000
 1V6  H7   CAL  CAP  109.82  3.000
 1V6  H6   CAL  CAP  109.47  3.000
 1V6  H7   CAL  CAO  109.61  3.000
 1V6  H6   CAL  CAO  109.60  3.000
 1V6  CAP  CAL  CAO  111.32  3.000
 1V6  CAG  CAP  CAH  118.01  3.000
 1V6  CAH  CAP  CAL  121.01  3.000
 1V6  CAG  CAP  CAL  120.96  3.000
 1V6  H8   CAH  CAJ  119.23  3.000
 1V6  H8   CAH  CAP  119.63  3.000
 1V6  CAJ  CAH  CAP  121.14  3.000
 1V6  H9   CAJ  CAQ  120.44  3.000
 1V6  H9   CAJ  CAH  118.68  3.000
 1V6  CAQ  CAJ  CAH  120.88  3.000
 1V6  H10  CAG  CAI  119.11  3.000
 1V6  H10  CAG  CAP  119.77  3.000
 1V6  CAI  CAG  CAP  121.12  3.000
 1V6  H11  CAI  CAQ  119.53  3.000
 1V6  H11  CAI  CAG  119.60  3.000
 1V6  CAQ  CAI  CAG  120.87  3.000
 1V6  CAS  CAQ  CAI  120.38  3.000
 1V6  CAS  CAQ  CAJ  121.63  3.000
 1V6  CAI  CAQ  CAJ  117.98  3.000
 1V6  CAK  CAS  NAM  115.19  3.000
 1V6  CAK  CAS  CAQ  125.80  3.000
 1V6  NAM  CAS  CAQ  119.02  3.000
 1V6  CAR  NAM  CAS  111.57  3.000
 1V6  SAN  CAR  NAA  120.99  3.000
 1V6  SAN  CAR  NAM  114.31  3.000
 1V6  NAA  CAR  NAM  124.64  3.000
 1V6  H13  NAA  H12  114.10  3.000
 1V6  H13  NAA  CAR  118.54  3.000
 1V6  H12  NAA  CAR  115.77  3.000
 1V6  CAK  SAN  CAR   88.83  3.000
 1V6  H14  CAK  SAN  120.51  3.000
 1V6  H14  CAK  CAS  129.38  3.000
 1V6  SAN  CAK  CAS  110.10  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
 1V6  CONST_01  CAD  CAB  CAC  CAE    0.00   0.0  0
 1V6  CONST_02  CAD  CAF  CAO  CAE    0.00   0.0  0
 1V6  CONST_03  CAF  CAD  CAB  CAC    0.00   0.0  0
 1V6  CONST_04  CAF  CAO  CAE  CAC    0.00   0.0  0
 1V6  CONST_05  CAO  CAE  CAC  CAB    0.00   0.0  0
 1V6  CONST_06  CAO  CAF  CAD  CAB    0.00   0.0  0
 1V6  CONST_07  CAQ  CAI  CAG  CAP    0.00   0.0  0
 1V6  CONST_08  CAQ  CAJ  CAH  CAP    0.00   0.0  0
 1V6  CONST_09  CAI  CAG  CAP  CAH    0.00   0.0  0
 1V6  CONST_10  CAI  CAQ  CAJ  CAH    0.00   0.0  0
 1V6  CONST_11  CAS  CAQ  CAJ  CAH  180.00   0.0  0
 1V6  CONST_12  CAG  CAI  CAQ  CAJ    0.00   0.0  0
 1V6  CONST_13  NAM  CAS  CAQ  CAJ  180.00   0.0  0
 1V6  CONST_14  CAK  CAS  CAQ  CAJ    0.00   0.0  0
 1V6  CONST_15  CAG  CAP  CAH  CAJ    0.00   0.0  0
 1V6  CONST_16  CAS  CAQ  CAI  CAG  180.00   0.0  0
 1V6  CONST_17  NAM  CAS  CAQ  CAI    0.00   0.0  0
 1V6  CONST_18  CAK  CAS  CAQ  CAI  180.00   0.0  0
 1V6  CONST_19  CAR  NAM  CAS  CAQ  180.00   0.0  0
 1V6  CONST_20  SAN  CAK  CAS  CAQ  180.00   0.0  0
 1V6  CONST_21  SAN  CAR  NAM  CAS    0.00   0.0  0
 1V6  CONST_22  CAR  SAN  CAK  CAS    0.00   0.0  0
 1V6  CONST_23  CAK  SAN  CAR  NAM    0.00   0.0  0
 1V6  CONST_24  SAN  CAK  CAS  NAM    0.00   0.0  0
 1V6  CONST_25  CAK  CAS  NAM  CAR    0.00   0.0  0
 1V6  CONST_26  CAL  CAO  CAE  CAC  180.00   0.0  0
 1V6  CONST_27  CAL  CAO  CAF  CAD  180.00   0.0  0
 1V6  CONST_28  CAI  CAG  CAP  CAL  180.00   0.0  0
 1V6  CONST_29  CAJ  CAH  CAP  CAL  180.00   0.0  0
 1V6  CONST_30  NAA  CAR  NAM  CAS  180.00   0.0  0
 1V6  CONST_31  CAK  SAN  CAR  NAA  180.00   0.0  0
 1V6  CONST_32  H3   CAB  CAC  CAE  180.00   0.0  0
 1V6  CONST_33  H5   CAF  CAO  CAE  180.00   0.0  0
 1V6  CONST_34  H4   CAD  CAB  CAC  180.00   0.0  0
 1V6  CONST_35  H1   CAE  CAC  CAB  180.00   0.0  0
 1V6  CONST_36  H2   CAC  CAB  CAD  180.00   0.0  0
 1V6  CONST_37  H11  CAI  CAG  CAP  180.00   0.0  0
 1V6  CONST_38  H9   CAJ  CAH  CAP  180.00   0.0  0
 1V6  CONST_39  H10  CAG  CAP  CAH  180.00   0.0  0
 1V6  CONST_40  H8   CAH  CAP  CAG  180.00   0.0  0
 1V6  CONST_41  H14  CAK  CAS  CAQ    0.00   0.0  0
 1V6  Var_01    CAP  CAL  CAO  CAE   99.91  30.0  2
 1V6  Var_02    CAG  CAP  CAL  CAO  -81.11  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
 1V6  plan-1  CAQ  0.020
 1V6  plan-1  CAS  0.020
 1V6  plan-1  NAM  0.020
 1V6  plan-1  CAR  0.020
 1V6  plan-1  NAA  0.020
 1V6  plan-1  SAN  0.020
 1V6  plan-1  CAK  0.020
 1V6  plan-1  H14  0.020
 1V6  plan-2  CAE  0.020
 1V6  plan-2  CAC  0.020
 1V6  plan-2  CAB  0.020
 1V6  plan-2  CAD  0.020
 1V6  plan-2  CAF  0.020
 1V6  plan-2  CAO  0.020
 1V6  plan-2  CAL  0.020
 1V6  plan-2  H1   0.020
 1V6  plan-2  H2   0.020
 1V6  plan-2  H3   0.020
 1V6  plan-2  H4   0.020
 1V6  plan-2  H5   0.020
 1V6  plan-3  CAL  0.020
 1V6  plan-3  CAP  0.020
 1V6  plan-3  CAH  0.020
 1V6  plan-3  CAJ  0.020
 1V6  plan-3  CAG  0.020
 1V6  plan-3  CAI  0.020
 1V6  plan-3  CAQ  0.020
 1V6  plan-3  CAS  0.020
 1V6  plan-3  H8   0.020
 1V6  plan-3  H9   0.020
 1V6  plan-3  H10  0.020
 1V6  plan-3  H11  0.020
 1V6  plan-4  CAR  0.020
 1V6  plan-4  NAA  0.020
 1V6  plan-4  H12  0.020
 1V6  plan-4  H13  0.020

