# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Sat May  9 09:31:10 2020
#   Inital geometry file: a 75 line input string
#   Ligand name: N-[4-(4-chlorophenyl)-1,3-thiazol-2-yl]propanamide
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CCC(=O)Nc1scc(n1)c2ccc(Cl)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
 JR7  JR7  N-[4-(4-chlorophenyl)-1,3-thiazol-2-yl]propanamide  ligand  28  17  .  2021-08-12  2021-08-12  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_JR7
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
 JR7  C1   C   CH2   0  -0.586  -5.3480  -1.4579  -0.1736
 JR7  C3   C   CR5   0   0.296  -1.9282   0.0311  -0.0675
 JR7  C4   C   CR5   0   0.380   0.2012   0.5738  -0.0261
 JR7  C11  C   CR15  0  -0.599  -0.3299   1.8261  -0.0585
 JR7  O    O   O     0  -0.454  -4.5756   0.8264  -0.1289
 JR7  C2   C   C     0   0.576  -4.3173  -0.3620  -0.1194
 JR7  C    C   CH3   0  -0.662  -6.7366  -0.9964   0.2319
 JR7  N    N   NH1   0  -0.699  -3.0231  -0.7937  -0.0812
 JR7  S    S   S2    0   0.250  -2.0478   1.7580  -0.0973
 JR7  N1   N   N     0  -0.453  -0.7253  -0.4372  -0.0311
 JR7  C5   C   CR6   0   0.066   1.6278   0.2321   0.0172
 JR7  C10  C   CR16  0  -0.302   2.0304  -1.0975   0.1431
 JR7  C9   C   CR16  0  -0.192   3.3731  -1.4388   0.1893
 JR7  C8   C   CR6   0  -0.057   4.3291  -0.4398   0.1074
 JR7  CL   CL  CL    0  -0.127   6.0101  -0.8546   0.1636
 JR7  C7   C   CR16  0  -0.189   3.9580   0.8909  -0.0199
 JR7  C6   C   CR16  0  -0.336   2.6139   1.2170  -0.0646
 JR7  H3   H   HCH2  0   0.288  -5.3592  -1.8393  -1.2000
 JR7  H4   H   HCH2  0   0.271  -5.0213  -2.2944   0.4485
 JR7  H10  H   HCR5  0   0.302   0.1792   2.7770  -0.0566
 JR7  H    H   HCH3  0   0.234  -7.0958  -0.1907  -0.4060
 JR7  H2   H   HCH3  0   0.242  -7.4389  -1.8242   0.1480
 JR7  H1   H   HCH3  0   0.234  -6.7558  -0.6460   1.2633
 JR7  H5   H   HNH1  0   0.429  -2.8260  -1.7848  -0.0648
 JR7  H9   H   HCR6  0   0.265   1.2876  -1.8802   0.2075
 JR7  H8   H   HCR6  0   0.281   3.6659  -2.4753   0.2890
 JR7  H7   H   HCR6  0   0.283   4.7074   1.6675  -0.0854
 JR7  H6   H   HCR6  0   0.260   2.3430   2.2595  -0.1696

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
 JR7  C7   C6   aromatic  1.384  0.020  1.384
 JR7  C7   C8   aromatic  1.387  0.020  1.387
 JR7  CL   C8   single    1.732  0.020  1.732
 JR7  C6   C5   aromatic  1.396  0.020  1.396
 JR7  C8   C9   aromatic  1.385  0.020  1.385
 JR7  C1   C    single    1.518  0.020  1.518
 JR7  C1   C2   single    1.505  0.020  1.505
 JR7  N1   C3   aromatic  1.291  0.020  1.291
 JR7  N1   C4   aromatic  1.371  0.020  1.371
 JR7  N    C3   single    1.371  0.020  1.371
 JR7  N    C2   single    1.365  0.020  1.365
 JR7  C5   C4   single    1.468  0.020  1.468
 JR7  C5   C10  aromatic  1.395  0.020  1.395
 JR7  C9   C10  aromatic  1.386  0.020  1.386
 JR7  C3   S    aromatic  1.731  0.020  1.731
 JR7  C2   O    double    1.216  0.020  1.216
 JR7  C4   C11  aromatic  1.361  0.020  1.361
 JR7  C11  S    aromatic  1.720  0.020  1.720
 JR7  C1   H3   single    0.970  0.020  1.090
 JR7  C1   H4   single    0.970  0.020  1.090
 JR7  C11  H10  single    0.930  0.020  1.080
 JR7  C    H    single    0.970  0.020  1.090
 JR7  C    H2   single    0.970  0.020  1.090
 JR7  C    H1   single    0.970  0.020  1.090
 JR7  N    H5   single    0.860  0.020  1.020
 JR7  C10  H9   single    0.930  0.020  1.080
 JR7  C9   H8   single    0.930  0.020  1.080
 JR7  C7   H7   single    0.930  0.020  1.080
 JR7  C6   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
 JR7  H4   C1   H3   105.67  3.000
 JR7  H4   C1   C    110.74  3.000
 JR7  H3   C1   C    110.29  3.000
 JR7  H4   C1   C2   109.40  3.000
 JR7  H3   C1   C2   107.12  3.000
 JR7  C    C1   C2   113.28  3.000
 JR7  N1   C3   S    115.25  3.000
 JR7  S    C3   N    123.01  3.000
 JR7  N1   C3   N    121.74  3.000
 JR7  C5   C4   N1   119.03  3.000
 JR7  C5   C4   C11  126.47  3.000
 JR7  N1   C4   C11  114.50  3.000
 JR7  H10  C11  S    120.42  3.000
 JR7  H10  C11  C4   128.84  3.000
 JR7  S    C11  C4   110.73  3.000
 JR7  N    C2   O    120.71  3.000
 JR7  O    C2   C1   124.45  3.000
 JR7  N    C2   C1   114.83  3.000
 JR7  H1   C    H2   107.82  3.000
 JR7  H1   C    H    108.11  3.000
 JR7  H2   C    H    107.75  3.000
 JR7  H1   C    C1   111.51  3.000
 JR7  H2   C    C1   109.77  3.000
 JR7  H    C    C1   111.73  3.000
 JR7  H5   N    C2   119.70  3.000
 JR7  H5   N    C3   115.73  3.000
 JR7  C2   N    C3   124.56  3.000
 JR7  C11  S    C3    88.28  3.000
 JR7  C4   N1   C3   111.23  3.000
 JR7  C6   C5   C10  118.28  3.000
 JR7  C10  C5   C4   120.34  3.000
 JR7  C6   C5   C4   121.38  3.000
 JR7  H9   C10  C9   119.04  3.000
 JR7  H9   C10  C5   119.82  3.000
 JR7  C9   C10  C5   121.15  3.000
 JR7  H8   C9   C8   120.65  3.000
 JR7  H8   C9   C10  120.08  3.000
 JR7  C8   C9   C10  119.27  3.000
 JR7  C7   C8   CL   119.49  3.000
 JR7  CL   C8   C9   119.67  3.000
 JR7  C7   C8   C9   120.84  3.000
 JR7  H7   C7   C6   120.13  3.000
 JR7  H7   C7   C8   120.60  3.000
 JR7  C6   C7   C8   119.26  3.000
 JR7  H6   C6   C7   118.25  3.000
 JR7  H6   C6   C5   120.56  3.000
 JR7  C7   C6   C5   121.19  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
 JR7  CONST_01  C5   C4   N1   C3   180.00   0.0  0
 JR7  CONST_02  C11  C4   N1   C3     0.00   0.0  0
 JR7  CONST_03  C4   C11  S    C3     0.00   0.0  0
 JR7  CONST_04  S    C3   N1   C4     0.00   0.0  0
 JR7  CONST_05  C7   C6   C5   C4   180.00   0.0  0
 JR7  CONST_06  C9   C10  C5   C4   180.00   0.0  0
 JR7  CONST_07  C6   C5   C4   C11    0.00   0.0  0
 JR7  CONST_08  C10  C5   C4   C11  180.00   0.0  0
 JR7  CONST_09  N1   C3   S    C11    0.00   0.0  0
 JR7  CONST_10  N1   C4   C11  S      0.00   0.0  0
 JR7  CONST_11  C5   C4   C11  S    180.00   0.0  0
 JR7  CONST_12  C6   C5   C4   N1   180.00   0.0  0
 JR7  CONST_13  C10  C5   C4   N1     0.00   0.0  0
 JR7  CONST_14  C8   C7   C6   C5     0.00   0.0  0
 JR7  CONST_15  C8   C9   C10  C5     0.00   0.0  0
 JR7  CONST_16  C7   C6   C5   C10    0.00   0.0  0
 JR7  CONST_17  C7   C8   C9   C10    0.00   0.0  0
 JR7  CONST_18  C6   C7   C8   C9     0.00   0.0  0
 JR7  CONST_19  C6   C5   C10  C9     0.00   0.0  0
 JR7  CONST_20  N    C3   N1   C4   180.00   0.0  0
 JR7  CONST_21  N    C3   S    C11  180.00   0.0  0
 JR7  CONST_22  CL   C8   C9   C10  180.00   0.0  0
 JR7  CONST_23  C6   C7   C8   CL   180.00   0.0  0
 JR7  CONST_24  H10  C11  S    C3   180.00   0.0  0
 JR7  CONST_25  H6   C6   C5   C4     0.00   0.0  0
 JR7  CONST_26  H9   C10  C5   C4     0.00   0.0  0
 JR7  CONST_27  H7   C7   C6   C5   180.00   0.0  0
 JR7  CONST_28  H8   C9   C10  C5   180.00   0.0  0
 JR7  CONST_29  N1   C3   N    C2   180.00   0.0  0
 JR7  CONST_30  S    C3   N    C2     0.00   0.0  0
 JR7  CONST_31  H5   N    C3   S    180.00   0.0  0
 JR7  CONST_32  C3   N    C2   C1   180.00   0.0  0
 JR7  CONST_33  O    C2   N    C3     0.00   0.0  0
 JR7  Var_01    C    C1   C2   O    -19.80  30.0  1
 JR7  Var_02    H    C    C1   C2    59.10  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
 JR7  plan-1  C3   0.020
 JR7  plan-1  C4   0.020
 JR7  plan-1  C11  0.020
 JR7  plan-1  N    0.020
 JR7  plan-1  S    0.020
 JR7  plan-1  N1   0.020
 JR7  plan-1  C5   0.020
 JR7  plan-1  H10  0.020
 JR7  plan-2  C4   0.020
 JR7  plan-2  C5   0.020
 JR7  plan-2  C10  0.020
 JR7  plan-2  C9   0.020
 JR7  plan-2  C8   0.020
 JR7  plan-2  CL   0.020
 JR7  plan-2  C7   0.020
 JR7  plan-2  C6   0.020
 JR7  plan-2  H9   0.020
 JR7  plan-2  H8   0.020
 JR7  plan-2  H7   0.020
 JR7  plan-2  H6   0.020
 JR7  plan-3  C1   0.020
 JR7  plan-3  C3   0.020
 JR7  plan-3  O    0.020
 JR7  plan-3  C2   0.020
 JR7  plan-3  N    0.020
 JR7  plan-3  H5   0.020

