# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Sat May  9 14:17:02 2020
#   Inital geometry file: a 102 line input string
#   Ligand name: N-[(3-methyl-1,2-oxazol-5-yl)methyl]-N-(4-phenyl-1,3-thiazol-2-yl)propanamide
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CCC(=O)N(Cc1onc(C)c1)c2scc(n2)c3ccccc3
#
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
 JRD  JRD  N-[(3-methyl-1,2-oxazol-5-yl)methyl]-N-(4-phenyl-1,3-thiazol-2-yl)propanamide  ligand  40  23  .  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_JRD
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
 JRD  O    O  O     0  -0.454   2.3671   3.4019  -0.8205
 JRD  C    C  C     0   0.568   1.3218   2.8247  -1.0319
 JRD  C1   C  CH2   0  -0.594  -0.0041   3.5394  -1.1514
 JRD  C2   C  CH3   0  -0.656   0.1258   5.0499  -1.0703
 JRD  N    N  NT    0  -0.550   1.2869   1.4577  -1.1982
 JRD  C5   C  CH2   0  -0.427   2.4858   0.6461  -1.0171
 JRD  C6   C  CR5   0   0.451   2.4052  -0.1641   0.2283
 JRD  O1   O  O     0  -0.338   2.2569   0.4835   1.3845
 JRD  N1   N  N     0  -0.183   2.1374  -0.4202   2.4004
 JRD  C8   C  CR5   0   0.264   2.2250  -1.6010   1.8585
 JRD  C9   C  CH3   0  -0.733   2.1244  -2.8377   2.6763
 JRD  C7   C  CR15  0  -0.501   2.4017  -1.4955   0.4522
 JRD  C10  C  CR5   0   0.206   0.0898   0.7490  -1.3038
 JRD  S1   S  S2    0   0.279  -0.5455   0.2688  -2.8359
 JRD  C18  C  CR15  0  -0.569  -1.8101  -0.5405  -2.0259
 JRD  C11  C  CR5   0   0.377  -1.6708  -0.4062  -0.6723
 JRD  N2   N  N     0  -0.349  -0.5845   0.3279  -0.2903
 JRD  C12  C  CR6   0   0.049  -2.5385  -0.9920   0.3569
 JRD  C17  C  CR16  0  -0.292  -2.0991  -1.0643   1.6799
 JRD  C16  C  CR16  0  -0.238  -2.9019  -1.6330   2.6576
 JRD  C15  C  CR16  0  -0.263  -4.1541  -2.1366   2.3315
 JRD  C14  C  CR16  0  -0.237  -4.5997  -2.0657   1.0172
 JRD  C13  C  CR16  0  -0.323  -3.8001  -1.4965   0.0386
 JRD  H    H  HCH2  0   0.269  -0.4808   3.2496  -2.0918
 JRD  H1   H  HCH2  0   0.279  -0.6681   3.1756  -0.3625
 JRD  H2   H  HCH3  0   0.232   0.5438   5.3675  -0.1163
 JRD  H4   H  HCH3  0   0.231   0.7575   5.4444  -1.8652
 JRD  H10  H  HCH2  0   0.300   2.6064  -0.0276  -1.8663
 JRD  H9   H  HCH2  0   0.308   3.3487   1.3105  -1.0012
 JRD  H13  H  HCH3  0   0.259   1.2971  -3.4569   2.3298
 JRD  H12  H  HCH3  0   0.260   3.0338  -3.4321   2.5894
 JRD  H14  H  HCH3  0   0.257   1.9640  -2.6034   3.7266
 JRD  H11  H  HCR5  0   0.280   2.4849  -2.2909  -0.2690
 JRD  H20  H  HCR5  0   0.312  -2.5686  -1.0774  -2.5738
 JRD  H19  H  HCR6  0   0.256  -1.1222  -0.6794   1.9420
 JRD  H18  H  HCR6  0   0.259  -2.5461  -1.6833   3.6785
 JRD  H17  H  HCR6  0   0.259  -4.7801  -2.5789   3.0956
 JRD  H16  H  HCR6  0   0.261  -5.5759  -2.4502   0.7527
 JRD  H15  H  HCR6  0   0.252  -4.1697  -1.4381  -0.9775
 JRD  H3   H  HCH3  0   0.238  -0.8583   5.5055  -1.1710

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
 JRD  C9   C8   single    1.486  0.020  1.486
 JRD  C7   C8   aromatic  1.421  0.020  1.421
 JRD  C7   C6   aromatic  1.350  0.020  1.350
 JRD  C8   N1   aromatic  1.302  0.020  1.302
 JRD  C6   C5   single    1.488  0.020  1.488
 JRD  C6   O1   aromatic  1.334  0.020  1.334
 JRD  N1   O1   aromatic  1.365  0.020  1.365
 JRD  C5   N    single    1.459  0.020  1.459
 JRD  C1   C2   single    1.518  0.020  1.518
 JRD  C1   C    single    1.511  0.020  1.511
 JRD  C    N    single    1.378  0.020  1.378
 JRD  C    O    double    1.213  0.020  1.213
 JRD  N    C10  single    1.395  0.020  1.395
 JRD  N2   C10  aromatic  1.288  0.020  1.288
 JRD  N2   C11  aromatic  1.366  0.020  1.366
 JRD  C10  S1   aromatic  1.727  0.020  1.727
 JRD  C13  C14  aromatic  1.386  0.020  1.386
 JRD  C13  C12  aromatic  1.396  0.020  1.396
 JRD  C14  C15  aromatic  1.390  0.020  1.390
 JRD  C11  C12  single    1.468  0.020  1.468
 JRD  C11  C18  aromatic  1.367  0.020  1.367
 JRD  C12  C17  aromatic  1.396  0.020  1.396
 JRD  C15  C16  aromatic  1.389  0.020  1.389
 JRD  S1   C18  aromatic  1.706  0.020  1.706
 JRD  C17  C16  aromatic  1.387  0.020  1.387
 JRD  C1   H    single    0.970  0.020  1.090
 JRD  C1   H1   single    0.970  0.020  1.090
 JRD  C2   H2   single    0.970  0.020  1.090
 JRD  C2   H4   single    0.970  0.020  1.090
 JRD  C5   H10  single    0.970  0.020  1.090
 JRD  C5   H9   single    0.970  0.020  1.090
 JRD  C9   H13  single    0.970  0.020  1.090
 JRD  C9   H12  single    0.970  0.020  1.090
 JRD  C9   H14  single    0.970  0.020  1.090
 JRD  C7   H11  single    0.930  0.020  1.080
 JRD  C18  H20  single    0.930  0.020  1.080
 JRD  C17  H19  single    0.930  0.020  1.080
 JRD  C16  H18  single    0.930  0.020  1.080
 JRD  C15  H17  single    0.930  0.020  1.080
 JRD  C14  H16  single    0.930  0.020  1.080
 JRD  C13  H15  single    0.930  0.020  1.080
 JRD  C2   H3   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
 JRD  N    C    C1   115.95  3.000
 JRD  N    C    O    121.01  3.000
 JRD  C1   C    O    123.03  3.000
 JRD  H1   C1   H    105.52  3.000
 JRD  H1   C1   C2   110.15  3.000
 JRD  H    C1   C2   110.30  3.000
 JRD  H1   C1   C    108.57  3.000
 JRD  H    C1   C    108.98  3.000
 JRD  C2   C1   C    113.03  3.000
 JRD  H3   C2   H4   107.76  3.000
 JRD  H3   C2   H2   107.81  3.000
 JRD  H4   C2   H2   108.13  3.000
 JRD  H3   C2   C1   109.50  3.000
 JRD  H4   C2   C1   111.77  3.000
 JRD  H2   C2   C1   111.71  3.000
 JRD  C10  N    C5   115.59  3.000
 JRD  C10  N    C    122.34  3.000
 JRD  C5   N    C    121.08  3.000
 JRD  H9   C5   H10  107.49  3.000
 JRD  H9   C5   C6   111.28  3.000
 JRD  H10  C5   C6   108.74  3.000
 JRD  H9   C5   N    108.27  3.000
 JRD  H10  C5   N    109.75  3.000
 JRD  C6   C5   N    111.24  3.000
 JRD  C7   C6   O1   109.56  3.000
 JRD  O1   C6   C5   117.86  3.000
 JRD  C7   C6   C5   132.53  3.000
 JRD  N1   O1   C6   109.48  3.000
 JRD  C8   N1   O1   106.54  3.000
 JRD  C7   C8   C9   127.93  3.000
 JRD  C7   C8   N1   110.66  3.000
 JRD  C9   C8   N1   121.40  3.000
 JRD  H14  C9   H12  108.50  3.000
 JRD  H14  C9   H13  108.50  3.000
 JRD  H12  C9   H13  107.34  3.000
 JRD  H14  C9   C8   111.23  3.000
 JRD  H12  C9   C8   110.70  3.000
 JRD  H13  C9   C8   110.44  3.000
 JRD  H11  C7   C8   128.13  3.000
 JRD  H11  C7   C6   128.10  3.000
 JRD  C8   C7   C6   103.75  3.000
 JRD  N2   C10  S1   114.49  3.000
 JRD  S1   C10  N    121.61  3.000
 JRD  N2   C10  N    123.76  3.000
 JRD  C18  S1   C10   89.05  3.000
 JRD  H20  C18  C11  128.56  3.000
 JRD  H20  C18  S1   121.07  3.000
 JRD  C11  C18  S1   110.36  3.000
 JRD  C12  C11  N2   119.25  3.000
 JRD  C12  C11  C18  126.48  3.000
 JRD  N2   C11  C18  114.25  3.000
 JRD  C11  N2   C10  111.84  3.000
 JRD  C13  C12  C17  118.81  3.000
 JRD  C17  C12  C11  119.94  3.000
 JRD  C13  C12  C11  121.25  3.000
 JRD  H19  C17  C16  119.84  3.000
 JRD  H19  C17  C12  119.69  3.000
 JRD  C16  C17  C12  120.47  3.000
 JRD  H18  C16  C15  120.08  3.000
 JRD  H18  C16  C17  119.58  3.000
 JRD  C15  C16  C17  120.34  3.000
 JRD  H17  C15  C14  120.21  3.000
 JRD  H17  C15  C16  120.26  3.000
 JRD  C14  C15  C16  119.52  3.000
 JRD  H16  C14  C13  119.59  3.000
 JRD  H16  C14  C15  120.16  3.000
 JRD  C13  C14  C15  120.25  3.000
 JRD  H15  C13  C14  119.20  3.000
 JRD  H15  C13  C12  120.20  3.000
 JRD  C14  C13  C12  120.60  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
 JRD  CONST_01  N1   C8   C7   C6     0.00   0.0  0
 JRD  CONST_02  C8   N1   O1   C6     0.00   0.0  0
 JRD  CONST_03  C8   C7   C6   O1     0.00   0.0  0
 JRD  CONST_04  C7   C8   N1   O1     0.00   0.0  0
 JRD  CONST_05  C7   C6   O1   N1     0.00   0.0  0
 JRD  CONST_06  C12  C11  N2   C10  180.00   0.0  0
 JRD  CONST_07  C18  C11  N2   C10    0.00   0.0  0
 JRD  CONST_08  C11  C18  S1   C10    0.00   0.0  0
 JRD  CONST_09  C11  N2   C10  S1     0.00   0.0  0
 JRD  CONST_10  N2   C11  C18  S1     0.00   0.0  0
 JRD  CONST_11  C12  C11  C18  S1   180.00   0.0  0
 JRD  CONST_14  N2   C10  S1   C18    0.00   0.0  0
 JRD  CONST_15  C14  C13  C12  C11  180.00   0.0  0
 JRD  CONST_16  C16  C17  C12  C11  180.00   0.0  0
 JRD  CONST_17  C13  C12  C11  N2   180.00   0.0  0
 JRD  CONST_18  C17  C12  C11  N2     0.00   0.0  0
 JRD  CONST_19  C15  C14  C13  C12    0.00   0.0  0
 JRD  CONST_20  C15  C16  C17  C12    0.00   0.0  0
 JRD  CONST_21  C14  C13  C12  C17    0.00   0.0  0
 JRD  CONST_22  C14  C15  C16  C17    0.00   0.0  0
 JRD  CONST_23  C13  C14  C15  C16    0.00   0.0  0
 JRD  CONST_24  C13  C12  C17  C16    0.00   0.0  0
 JRD  CONST_25  C11  N2   C10  N    180.00   0.0  0
 JRD  CONST_26  C18  S1   C10  N    180.00   0.0  0
 JRD  CONST_27  C8   C7   C6   C5   180.00   0.0  0
 JRD  CONST_28  N1   O1   C6   C5   180.00   0.0  0
 JRD  CONST_29  C9   C8   C7   C6   180.00   0.0  0
 JRD  CONST_30  C9   C8   N1   O1   180.00   0.0  0
 JRD  CONST_31  H11  C7   C6   O1   180.00   0.0  0
 JRD  CONST_32  H20  C18  S1   C10  180.00   0.0  0
 JRD  CONST_33  H15  C13  C12  C11    0.00   0.0  0
 JRD  CONST_34  H19  C17  C12  C11    0.00   0.0  0
 JRD  CONST_35  H16  C14  C13  C12  180.00   0.0  0
 JRD  CONST_36  H18  C16  C17  C12  180.00   0.0  0
 JRD  CONST_37  H17  C15  C16  C17  180.00   0.0  0
 JRD  CONST_42  C10  N    C    O    180.00   0.0  0
 JRD  CONST_43  C10  N    C    C1     0.00   0.0  0
 JRD  CONST_44  C5   N    C    O      0.00   0.0  0
 JRD  CONST_45  C5   N    C    C1   180.00   0.0  0
 JRD  Var_01    C7   C6   C5   N    117.96  30.0  1
 JRD  Var_02    C10  N    C5   C6   -60.32  30.0  3
 JRD  Var_03    H13  C9   C8   N1   121.21  30.0  2
 JRD  Var_04    C2   C1   C    O      3.76  30.0  1
 JRD  Var_05    H2   C2   C1   C    -61.13  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
 JRD  plan-1  C5   0.020
 JRD  plan-1  C6   0.020
 JRD  plan-1  O1   0.020
 JRD  plan-1  N1   0.020
 JRD  plan-1  C8   0.020
 JRD  plan-1  C9   0.020
 JRD  plan-1  C7   0.020
 JRD  plan-1  H11  0.020
 JRD  plan-2  N    0.020
 JRD  plan-2  C10  0.020
 JRD  plan-2  S1   0.020
 JRD  plan-2  C18  0.020
 JRD  plan-2  C11  0.020
 JRD  plan-2  N2   0.020
 JRD  plan-2  C12  0.020
 JRD  plan-2  H20  0.020
 JRD  plan-3  C11  0.020
 JRD  plan-3  C12  0.020
 JRD  plan-3  C17  0.020
 JRD  plan-3  C16  0.020
 JRD  plan-3  C15  0.020
 JRD  plan-3  C14  0.020
 JRD  plan-3  C13  0.020
 JRD  plan-3  H19  0.020
 JRD  plan-3  H18  0.020
 JRD  plan-3  H17  0.020
 JRD  plan-3  H16  0.020
 JRD  plan-3  H15  0.020
 JRD  plan-4  O    0.020
 JRD  plan-4  C    0.020
 JRD  plan-4  C1   0.020
 JRD  plan-4  N    0.020
 JRD  plan-4  C5   0.020
 JRD  plan-4  C10  0.020

