# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Sat May  9 14:17:54 2020
#   Inital geometry file: a 96 line input string
#   Ligand name: methyl N-(4-phenyl-1,3-thiazol-2-yl)-N-propanoylglycinate
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CCC(=O)N(CC(=O)OC)c1scc(n1)c2ccccc2
#
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
 JRM  JRM  'methyl N-(4-phenyl-1,3-thiazol-2-yl)-N-propanoylglycinate'  ligand  37  21  .  2021-08-12  2021-08-12  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as OK
;

data_comp_JRM
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
 JRM  N1   N  N     0  -0.373   0.9839  -0.1463  -0.2929
 JRM  C2   C  CH3   0  -0.656  -1.0210  -4.1361   1.0631
 JRM  C5   C  CH2   0  -0.472  -2.3585   0.1543  -0.9847
 JRM  C12  C  CR16  0  -0.236   5.5601   1.4283   0.1386
 JRM  C15  C  CR16  0  -0.294   3.7825  -0.4933  -0.7744
 JRM  C6   C  C     0   0.606  -3.4465   0.5290  -0.0008
 JRM  N    N  NT    0  -0.539  -1.3323  -0.6392  -0.3496
 JRM  C    C  C     0   0.568  -1.6180  -1.9550  -0.0546
 JRM  C1   C  CH2   0  -0.587  -0.5691  -2.7322   0.7019
 JRM  O    O  O     0  -0.455  -2.6733  -2.4342  -0.4138
 JRM  C8   C  CR5   0   0.233  -0.2113   0.0111   0.1602
 JRM  S1   S  S2    0   0.264  -0.3383   1.1192   1.4843
 JRM  C16  C  CR15  0  -0.565   1.3465   1.3760   1.3867
 JRM  C9   C  CR5   0   0.367   1.8913   0.6136   0.3928
 JRM  C10  C  CR6   0   0.053   3.3119   0.5478   0.0274
 JRM  C14  C  CR16  0  -0.237   5.1260  -0.5737  -1.1100
 JRM  C13  C  CR16  0  -0.265   6.0211   0.3849  -0.6548
 JRM  C11  C  CR16  0  -0.323   4.2181   1.5109   0.4747
 JRM  H3   H  HCH3  0   0.238  -0.2176  -4.6558   1.5834
 JRM  H4   H  HCH3  0   0.231  -1.8896  -4.1238   1.7203
 JRM  H9   H  HCH2  0   0.315  -2.7774  -0.3765  -1.8393
 JRM  H6   H  HCH2  0   0.323  -1.9108   1.0694  -1.3779
 JRM  H15  H  HCR6  0   0.260   6.2469   2.1858   0.4930
 JRM  H18  H  HCR6  0   0.255   3.0953  -1.2480  -1.1330
 JRM  H1   H  HCH2  0   0.267  -0.2953  -2.1801   1.6056
 JRM  H8   H  HCH2  0   0.282   0.3400  -2.7658   0.0970
 JRM  H19  H  HCR5  0   0.310   1.8430   2.0552   2.0622
 JRM  H17  H  HCR6  0   0.259   5.4738  -1.3912  -1.7282
 JRM  H16  H  HCR6  0   0.259   7.0687   0.3226  -0.9186
 JRM  H14  H  HCR6  0   0.252   3.8793   2.3430   1.0792
 JRM  O1   O  O     0  -0.444  -3.3310   0.4227   1.1934
 JRM  O2   O  O2    0  -0.445  -4.5035   1.0156  -0.6171
 JRM  C7   C  CH3   0  -0.425  -5.5928   1.4733   0.1902
 JRM  H10  H  HCH3  0   0.232  -1.2752  -4.7186   0.1789
 JRM  H2   H  HCH3  0   0.256  -6.3387   1.8480  -0.5038
 JRM  H5   H  HCH3  0   0.245  -6.0179   0.6588   0.7752
 JRM  H7   H  HCH3  0   0.244  -5.2805   2.2764   0.8566

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
 JRM  C14  C15  aromatic  1.387  0.020  1.387
 JRM  C14  C13  aromatic  1.388  0.020  1.388
 JRM  C15  C10  aromatic  1.396  0.020  1.396
 JRM  C16  S1   aromatic  1.707  0.020  1.707
 JRM  C16  C9   aromatic  1.366  0.020  1.366
 JRM  S1   C8   aromatic  1.731  0.020  1.731
 JRM  C13  C12  aromatic  1.389  0.020  1.389
 JRM  C10  C9   single    1.468  0.020  1.468
 JRM  C10  C11  aromatic  1.396  0.020  1.396
 JRM  C9   N1   aromatic  1.368  0.020  1.368
 JRM  O    C    double    1.213  0.020  1.213
 JRM  C12  C11  aromatic  1.386  0.020  1.386
 JRM  C8   N1   aromatic  1.288  0.020  1.288
 JRM  C8   N    single    1.393  0.020  1.393
 JRM  C    N    single    1.378  0.020  1.378
 JRM  C    C1   single    1.509  0.020  1.509
 JRM  N    C5   single    1.444  0.020  1.444
 JRM  C2   C1   single    1.518  0.020  1.518
 JRM  C6   C5   single    1.514  0.020  1.514
 JRM  C2   H3   single    0.970  0.020  1.090
 JRM  C2   H4   single    0.970  0.020  1.090
 JRM  C5   H9   single    0.970  0.020  1.090
 JRM  C5   H6   single    0.970  0.020  1.090
 JRM  C12  H15  single    0.930  0.020  1.080
 JRM  C15  H18  single    0.930  0.020  1.080
 JRM  C1   H1   single    0.970  0.020  1.090
 JRM  C1   H8   single    0.970  0.020  1.090
 JRM  C16  H19  single    0.930  0.020  1.080
 JRM  C14  H17  single    0.930  0.020  1.080
 JRM  C13  H16  single    0.930  0.020  1.080
 JRM  C11  H14  single    0.930  0.020  1.080
 JRM  C6   O1   double    1.204  0.020  1.204
 JRM  C6   O2   single    1.317  0.020  1.317
 JRM  O2   C7   single    1.431  0.020  1.431
 JRM  C2   H10  single    0.970  0.020  1.090
 JRM  C7   H2   single    0.970  0.020  1.090
 JRM  C7   H5   single    0.970  0.020  1.090
 JRM  C7   H7   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
 JRM  C9   N1   C8   111.80  3.000
 JRM  H10  C2   H4   108.05  3.000
 JRM  H10  C2   H3   107.75  3.000
 JRM  H4   C2   H3   107.78  3.000
 JRM  H10  C2   C1   111.77  3.000
 JRM  H4   C2   C1   111.74  3.000
 JRM  H3   C2   C1   109.59  3.000
 JRM  H6   C5   H9   106.47  3.000
 JRM  H6   C5   N    109.11  3.000
 JRM  H9   C5   N    110.51  3.000
 JRM  H6   C5   C6   108.73  3.000
 JRM  H9   C5   C6   110.73  3.000
 JRM  N    C5   C6   111.15  3.000
 JRM  H15  C12  C11  119.56  3.000
 JRM  H15  C12  C13  120.13  3.000
 JRM  C11  C12  C13  120.30  3.000
 JRM  H18  C15  C14  119.64  3.000
 JRM  H18  C15  C10  119.77  3.000
 JRM  C14  C15  C10  120.59  3.000
 JRM  O2   C6   O1   125.01  3.000
 JRM  O2   C6   C5   111.35  3.000
 JRM  O1   C6   C5   123.61  3.000
 JRM  C8   N    C    122.30  3.000
 JRM  C    N    C5   118.11  3.000
 JRM  C8   N    C5   118.44  3.000
 JRM  O    C    C1   123.34  3.000
 JRM  C1   C    N    117.06  3.000
 JRM  O    C    N    119.60  3.000
 JRM  H8   C1   H1   105.35  3.000
 JRM  H8   C1   C    108.46  3.000
 JRM  H1   C1   C    109.17  3.000
 JRM  H8   C1   C2   110.54  3.000
 JRM  H1   C1   C2   110.16  3.000
 JRM  C    C1   C2   112.87  3.000
 JRM  S1   C8   N    121.32  3.000
 JRM  N    C8   N1   124.13  3.000
 JRM  S1   C8   N1   114.54  3.000
 JRM  C16  S1   C8    88.87  3.000
 JRM  H19  C16  C9   128.56  3.000
 JRM  H19  C16  S1   120.87  3.000
 JRM  C9   C16  S1   110.56  3.000
 JRM  C10  C9   C16  126.30  3.000
 JRM  C10  C9   N1   119.48  3.000
 JRM  C16  C9   N1   114.22  3.000
 JRM  C11  C10  C9   121.16  3.000
 JRM  C11  C10  C15  118.67  3.000
 JRM  C9   C10  C15  120.17  3.000
 JRM  H17  C14  C13  120.11  3.000
 JRM  H17  C14  C15  119.55  3.000
 JRM  C13  C14  C15  120.34  3.000
 JRM  H16  C13  C14  120.30  3.000
 JRM  H16  C13  C12  120.24  3.000
 JRM  C14  C13  C12  119.46  3.000
 JRM  H14  C11  C10  120.39  3.000
 JRM  H14  C11  C12  118.96  3.000
 JRM  C10  C11  C12  120.64  3.000
 JRM  C7   O2   C6   117.72  3.000
 JRM  H7   C7   H5   109.55  3.000
 JRM  H7   C7   H2   109.49  3.000
 JRM  H5   C7   H2   109.47  3.000
 JRM  H7   C7   O2   111.27  3.000
 JRM  H5   C7   O2   111.16  3.000
 JRM  H2   C7   O2   105.83  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
 JRM  CONST_01  S1   C16  C9   N1     0.00   0.0  0
 JRM  CONST_03  C11  C10  C9   N1   180.00   0.0  0
 JRM  CONST_04  C16  S1   C8   N1     0.00   0.0  0
 JRM  CONST_05  C15  C14  C13  C12    0.00   0.0  0
 JRM  CONST_06  C15  C10  C11  C12    0.00   0.0  0
 JRM  CONST_07  C9   C10  C11  C12  180.00   0.0  0
 JRM  CONST_09  C9   C16  S1   C8     0.00   0.0  0
 JRM  CONST_10  C16  C9   N1   C8     0.00   0.0  0
 JRM  CONST_11  C10  C9   N1   C8   180.00   0.0  0
 JRM  CONST_12  C10  C9   C16  S1   180.00   0.0  0
 JRM  CONST_13  C9   N1   C8   S1     0.00   0.0  0
 JRM  CONST_15  C14  C15  C10  C9   180.00   0.0  0
 JRM  CONST_16  C13  C14  C15  C10    0.00   0.0  0
 JRM  CONST_17  C13  C12  C11  C10    0.00   0.0  0
 JRM  CONST_18  C11  C10  C15  C14    0.00   0.0  0
 JRM  CONST_19  C11  C12  C13  C14    0.00   0.0  0
 JRM  CONST_20  C16  S1   C8   N    180.00   0.0  0
 JRM  CONST_21  C9   N1   C8   N    180.00   0.0  0
 JRM  CONST_22  H19  C16  C9   N1   180.00   0.0  0
 JRM  CONST_23  H17  C14  C13  C12  180.00   0.0  0
 JRM  CONST_24  H16  C13  C14  C15  180.00   0.0  0
 JRM  CONST_25  H14  C11  C10  C15  180.00   0.0  0
 JRM  CONST_26  H18  C15  C10  C9     0.00   0.0  0
 JRM  CONST_27  H15  C12  C11  C10  180.00   0.0  0
 JRM  CONST_32  C8   N    C    C1     0.00   0.0  0
 JRM  CONST_33  C8   N    C    O    180.00   0.0  0
 JRM  CONST_34  O    C    N    C5     0.00   0.0  0
 JRM  CONST_35  C1   C    N    C5   180.00   0.0  0
 JRM  Var_01    C8   N    C5   C6   -93.71  30.0  2
 JRM  Var_02    O    C    C1   C2    -4.71  30.0  1
 JRM  Var_03    O1   C6   C5   N     14.40  30.0  1
 JRM  Var_04    H2   C7   O2   C6   178.82  30.0  3
 JRM  Var_05    H3   C2   C1   C    178.59  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
 JRM  plan-1  N1   0.020
 JRM  plan-1  N    0.020
 JRM  plan-1  C8   0.020
 JRM  plan-1  S1   0.020
 JRM  plan-1  C16  0.020
 JRM  plan-1  C9   0.020
 JRM  plan-1  C10  0.020
 JRM  plan-1  H19  0.020
 JRM  plan-2  C12  0.020
 JRM  plan-2  C15  0.020
 JRM  plan-2  C9   0.020
 JRM  plan-2  C10  0.020
 JRM  plan-2  C14  0.020
 JRM  plan-2  C13  0.020
 JRM  plan-2  C11  0.020
 JRM  plan-2  H15  0.020
 JRM  plan-2  H18  0.020
 JRM  plan-2  H17  0.020
 JRM  plan-2  H16  0.020
 JRM  plan-2  H14  0.020
 JRM  plan-3  C5   0.020
 JRM  plan-3  N    0.020
 JRM  plan-3  C    0.020
 JRM  plan-3  C1   0.020
 JRM  plan-3  O    0.020
 JRM  plan-3  C8   0.020
 JRM  plan-4  C5   0.020
 JRM  plan-4  C6   0.020
 JRM  plan-4  O1   0.020
 JRM  plan-4  O2   0.020

