# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Sun May  3 21:52:39 2020
#   Inital geometry file: a 100 line input string
#   Ligand name: 5-(4-methoxyphenyl)-N-(pyridin-4-ylmethyl)-1,3-oxazole-4-carboxamide
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: COc1ccc(cc1)c2ocnc2C(=O)NCc3ccncc3
#
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
 SJJ  SJJ  5-(4-methoxyphenyl)-N-(pyridin-4-ylmethyl)-1,3-oxazole-4-carboxamide  ligand  38  23  .  2022-07-22  2022-07-26
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as OK (reasonable std)
;

data_comp_SJJ
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
 SJJ  C5    C  CR16  0  -0.263  -3.6105  -0.9090  -0.3251
 SJJ  C7    C  CR16  0  -0.266  -1.9415   0.5471   0.5906
 SJJ  C4    C  CR16  0  -0.334  -4.5726   0.0558  -0.1163
 SJJ  C8    C  CR16  0  -0.373  -2.9016   1.5231   0.8076
 SJJ  C19   C  CR16  0  -0.369   4.4343   1.7999  -0.7362
 SJJ  C23   C  CR16  0  -0.356   3.7113   0.2155   0.8759
 SJJ  C20   C  CR16  0  -0.062   4.9457   2.5531   0.3084
 SJJ  C22   C  CR16  0  -0.061   4.2541   1.0417   1.8483
 SJJ  C11   C  CR15  0   0.171  -0.6381  -3.7759  -0.2545
 SJJ  C6    C  CR6   0  -0.041  -2.2722  -0.6775   0.0170
 SJJ  C18   C  CR6   0   0.182   3.7984   0.5959  -0.4568
 SJJ  C3    C  CR6   0   0.388  -4.2283   1.2862   0.4515
 SJJ  C9    C  CR5   0   0.400  -1.2781  -1.7176  -0.1908
 SJJ  C13   C  CR5   0  -0.038   0.0420  -1.7954  -0.5317
 SJJ  C14   C  C     0   0.481   0.9883  -0.7311  -0.9141
 SJJ  C1    C  CH3   0  -0.440  -4.9345   3.4264   1.1907
 SJJ  C17   C  CH2   0  -0.336   3.2759  -0.2648  -1.5794
 SJJ  N21   N  N     0  -0.412   4.8630   2.1920   1.5844
 SJJ  N12   N  N     0  -0.427   0.4204  -3.1236  -0.5565
 SJJ  N16   N  NH1   0  -0.648   2.2292  -1.1690  -1.1884
 SJJ  O15   O  O     0  -0.471   0.6690   0.4469  -0.9863
 SJJ  O10   O  O     0  -0.395  -1.6987  -2.9948  -0.0211
 SJJ  O2    O  O2    0  -0.463  -5.2268   2.1650   0.6182
 SJJ  H5    H  HCR6  0   0.263  -3.9090  -1.8477  -0.7733
 SJJ  H4    H  HCR6  0   0.270  -5.6015  -0.1353  -0.3936
 SJJ  H7    H  HCR6  0   0.261  -0.9245   0.7498   0.8897
 SJJ  H8    H  HCR6  0   0.285  -2.5946   2.4556   1.2602
 SJJ  H20   H  HCR6  0   0.263   5.4419   3.4951   0.1016
 SJJ  H23   H  HCR6  0   0.259   3.2284  -0.7079   1.1674
 SJJ  H22   H  HCR6  0   0.262   4.1918   0.7553   2.8927
 SJJ  H11   H  HCR5  0   0.306  -0.7713  -4.8432  -0.1696
 SJJ  H171  H  HCH2  0   0.265   2.9417   0.3730  -2.4002
 SJJ  H172  H  HCH2  0   0.291   4.0965  -0.8670  -1.9714
 SJJ  H16   H  HNH1  0   0.413   2.4258  -2.1551  -1.1249
 SJJ  H11C  H  HCH3  0   0.263  -5.8752   3.9688   1.2372
 SJJ  H12C  H  HCH3  0   0.233  -4.5322   3.3306   2.2020
 SJJ  H13C  H  HCH3  0   0.233  -4.2285   3.9952   0.5807
 SJJ  H19   H  HCR6  0   0.265   4.5314   2.1564  -1.7542

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
 SJJ  C5   C4    aromatic  1.378  0.020  1.378
 SJJ  C5   C6    aromatic  1.401  0.020  1.401
 SJJ  C7   C8    aromatic  1.386  0.020  1.386
 SJJ  C7   C6    aromatic  1.392  0.020  1.392
 SJJ  C4   C3    aromatic  1.398  0.020  1.398
 SJJ  C8   C3    aromatic  1.394  0.020  1.394
 SJJ  C19  C20   aromatic  1.386  0.020  1.386
 SJJ  C19  C18   aromatic  1.390  0.020  1.390
 SJJ  C23  C22   aromatic  1.387  0.020  1.387
 SJJ  C23  C18   aromatic  1.389  0.020  1.389
 SJJ  C20  N21   aromatic  1.329  0.020  1.329
 SJJ  C22  N21   aromatic  1.328  0.020  1.328
 SJJ  C11  N12   aromatic  1.279  0.020  1.279
 SJJ  C11  O10   aromatic  1.338  0.020  1.338
 SJJ  C6   C9    single    1.454  0.020  1.454
 SJJ  C18  C17   single    1.508  0.020  1.508
 SJJ  C3   O2    single    1.341  0.020  1.341
 SJJ  C9   C13   aromatic  1.366  0.020  1.366
 SJJ  C9   O10   aromatic  1.355  0.020  1.355
 SJJ  C13  C14   single    1.475  0.020  1.475
 SJJ  C13  N12   aromatic  1.381  0.020  1.381
 SJJ  C14  N16   single    1.344  0.020  1.344
 SJJ  C14  O15   double    1.223  0.020  1.223
 SJJ  C1   O2    single    1.416  0.020  1.416
 SJJ  C17  N16   single    1.437  0.020  1.437
 SJJ  C5   H5    single    0.930  0.020  1.080
 SJJ  C4   H4    single    0.930  0.020  1.080
 SJJ  C7   H7    single    0.930  0.020  1.080
 SJJ  C8   H8    single    0.930  0.020  1.080
 SJJ  C19  H19   single    0.930  0.020  1.080
 SJJ  C20  H20   single    0.930  0.020  1.080
 SJJ  C23  H23   single    0.930  0.020  1.080
 SJJ  C22  H22   single    0.930  0.020  1.080
 SJJ  C11  H11   single    0.930  0.020  1.080
 SJJ  C17  H171  single    0.970  0.020  1.090
 SJJ  C17  H172  single    0.970  0.020  1.090
 SJJ  N16  H16   single    0.860  0.020  1.020
 SJJ  C1   H11C  single    0.970  0.020  1.090
 SJJ  C1   H12C  single    0.970  0.020  1.090
 SJJ  C1   H13C  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
 SJJ  H5    C5   C6    120.53  3.000
 SJJ  H5    C5   C4    118.51  3.000
 SJJ  C6    C5   C4    120.95  3.000
 SJJ  H7    C7   C6    120.21  3.000
 SJJ  H7    C7   C8    118.49  3.000
 SJJ  C6    C7   C8    121.29  3.000
 SJJ  H4    C4   C3    119.57  3.000
 SJJ  H4    C4   C5    120.07  3.000
 SJJ  C3    C4   C5    120.37  3.000
 SJJ  H8    C8   C3    121.59  3.000
 SJJ  H8    C8   C7    118.44  3.000
 SJJ  C3    C8   C7    119.97  3.000
 SJJ  H19   C19  C18   121.00  3.000
 SJJ  H19   C19  C20   119.78  3.000
 SJJ  C18   C19  C20   119.22  3.000
 SJJ  H23   C23  C18   121.35  3.000
 SJJ  H23   C23  C22   119.63  3.000
 SJJ  C18   C23  C22   119.03  3.000
 SJJ  H20   C20  N21   116.59  3.000
 SJJ  H20   C20  C19   119.81  3.000
 SJJ  N21   C20  C19   123.60  3.000
 SJJ  H22   C22  N21   116.51  3.000
 SJJ  H22   C22  C23   119.69  3.000
 SJJ  N21   C22  C23   123.80  3.000
 SJJ  H11   C11  O10   117.77  3.000
 SJJ  H11   C11  N12   128.69  3.000
 SJJ  O10   C11  N12   113.54  3.000
 SJJ  C9    C6   C7    121.73  3.000
 SJJ  C9    C6   C5    120.02  3.000
 SJJ  C7    C6   C5    118.23  3.000
 SJJ  C17   C18  C23   122.44  3.000
 SJJ  C17   C18  C19   120.22  3.000
 SJJ  C23   C18  C19   117.31  3.000
 SJJ  O2    C3   C8    124.45  3.000
 SJJ  O2    C3   C4    116.36  3.000
 SJJ  C8    C3   C4    119.19  3.000
 SJJ  O10   C9   C13   106.12  3.000
 SJJ  O10   C9   C6    116.37  3.000
 SJJ  C13   C9   C6    137.52  3.000
 SJJ  N12   C13  C14   120.90  3.000
 SJJ  N12   C13  C9    108.91  3.000
 SJJ  C14   C13  C9    130.09  3.000
 SJJ  O15   C14  N16   122.88  3.000
 SJJ  O15   C14  C13   122.89  3.000
 SJJ  N16   C14  C13   114.22  3.000
 SJJ  H13C  C1   H12C  108.93  3.000
 SJJ  H13C  C1   H11C  108.86  3.000
 SJJ  H12C  C1   H11C  108.83  3.000
 SJJ  H13C  C1   O2    111.81  3.000
 SJJ  H12C  C1   O2    111.85  3.000
 SJJ  H11C  C1   O2    106.46  3.000
 SJJ  H172  C17  H171  106.42  3.000
 SJJ  H172  C17  N16   107.36  3.000
 SJJ  H171  C17  N16   110.43  3.000
 SJJ  H172  C17  C18   108.78  3.000
 SJJ  H171  C17  C18   109.40  3.000
 SJJ  N16   C17  C18   114.13  3.000
 SJJ  C22   N21  C20   117.05  3.000
 SJJ  C13   N12  C11   105.03  3.000
 SJJ  H16   N16  C17   119.38  3.000
 SJJ  H16   N16  C14   119.09  3.000
 SJJ  C17   N16  C14   121.52  3.000
 SJJ  C9    O10  C11   106.40  3.000
 SJJ  C1    O2   C3    118.73  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
 SJJ  CONST_01  C8    C3   C4   C5      0.00   0.0  0
 SJJ  CONST_02  C8    C7   C6   C5      0.00   0.0  0
 SJJ  CONST_05  C4    C3   C8   C7      0.00   0.0  0
 SJJ  CONST_06  C4    C5   C6   C7      0.00   0.0  0
 SJJ  CONST_09  C9    C6   C5   C4    180.00   0.0  0
 SJJ  CONST_10  C9    C6   C7   C8    180.00   0.0  0
 SJJ  CONST_11  C22   N21  C20  C19     0.00   0.0  0
 SJJ  CONST_12  C22   C23  C18  C19     0.00   0.0  0
 SJJ  CONST_13  C20   N21  C22  C23     0.00   0.0  0
 SJJ  CONST_14  C20   C19  C18  C23     0.00   0.0  0
 SJJ  CONST_15  C9    C13  N12  C11     0.00   0.0  0
 SJJ  CONST_16  C6    C9   O10  C11   180.00   0.0  0
 SJJ  CONST_17  C13   C9   O10  C11     0.00   0.0  0
 SJJ  CONST_18  C3    C4   C5   C6      0.00   0.0  0
 SJJ  CONST_19  C3    C8   C7   C6      0.00   0.0  0
 SJJ  CONST_20  N12   C13  C9   C6    180.00   0.0  0
 SJJ  CONST_21  N21   C20  C19  C18     0.00   0.0  0
 SJJ  CONST_22  N21   C22  C23  C18     0.00   0.0  0
 SJJ  CONST_23  N12   C11  O10  C9      0.00   0.0  0
 SJJ  CONST_24  O10   C11  N12  C13     0.00   0.0  0
 SJJ  CONST_25  O10   C9   C13  N12     0.00   0.0  0
 SJJ  CONST_26  O2    C3   C4   C5    180.00   0.0  0
 SJJ  CONST_27  O2    C3   C8   C7    180.00   0.0  0
 SJJ  CONST_28  C17   C18  C19  C20   180.00   0.0  0
 SJJ  CONST_29  C17   C18  C23  C22   180.00   0.0  0
 SJJ  CONST_30  C14   C13  N12  C11   180.00   0.0  0
 SJJ  CONST_31  C14   C13  C9   C6      0.00   0.0  0
 SJJ  CONST_32  O10   C9   C13  C14   180.00   0.0  0
 SJJ  CONST_33  H7    C7   C6   C5    180.00   0.0  0
 SJJ  CONST_34  H5    C5   C6   C7    180.00   0.0  0
 SJJ  CONST_35  H8    C8   C3   C4    180.00   0.0  0
 SJJ  CONST_36  H4    C4   C3   C8    180.00   0.0  0
 SJJ  CONST_37  H23   C23  C18  C19   180.00   0.0  0
 SJJ  CONST_38  H19   C19  C18  C23   180.00   0.0  0
 SJJ  CONST_39  H22   C22  N21  C20   180.00   0.0  0
 SJJ  CONST_40  H20   C20  N21  C22   180.00   0.0  0
 SJJ  CONST_41  H11   C11  O10  C9    180.00   0.0  0
 SJJ  CONST_42  C17   N16  C14  C13   180.00   0.0  0
 SJJ  CONST_43  H16   N16  C14  C13     0.00   0.0  0
 SJJ  CONST_44  O15   C14  N16  C17     0.00   0.0  0
 SJJ  Var_01    N16   C17  C18  C19  -157.19  30.0  2
 SJJ  Var_02    N16   C14  C13  C9    179.94  30.0  2
 SJJ  Var_03    C14   N16  C17  C18    72.67  30.0  3
 SJJ  Var_04    H11C  C1   O2   C3   -179.68  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
 SJJ  plan-1  C11  0.020
 SJJ  plan-1  C6   0.020
 SJJ  plan-1  C9   0.020
 SJJ  plan-1  C13  0.020
 SJJ  plan-1  C14  0.020
 SJJ  plan-1  N12  0.020
 SJJ  plan-1  O10  0.020
 SJJ  plan-1  H11  0.020
 SJJ  plan-2  C5   0.020
 SJJ  plan-2  C7   0.020
 SJJ  plan-2  C4   0.020
 SJJ  plan-2  C8   0.020
 SJJ  plan-2  C6   0.020
 SJJ  plan-2  C3   0.020
 SJJ  plan-2  C9   0.020
 SJJ  plan-2  O2   0.020
 SJJ  plan-2  H5   0.020
 SJJ  plan-2  H4   0.020
 SJJ  plan-2  H7   0.020
 SJJ  plan-2  H8   0.020
 SJJ  plan-3  C19  0.020
 SJJ  plan-3  C23  0.020
 SJJ  plan-3  C20  0.020
 SJJ  plan-3  C22  0.020
 SJJ  plan-3  C18  0.020
 SJJ  plan-3  C17  0.020
 SJJ  plan-3  N21  0.020
 SJJ  plan-3  H20  0.020
 SJJ  plan-3  H23  0.020
 SJJ  plan-3  H22  0.020
 SJJ  plan-3  H19  0.020
 SJJ  plan-4  C13  0.020
 SJJ  plan-4  C14  0.020
 SJJ  plan-4  C17  0.020
 SJJ  plan-4  N16  0.020
 SJJ  plan-4  O15  0.020
 SJJ  plan-4  H16  0.020

