# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Sat Apr  4 08:06:29 2020
#   Inital geometry file: a 89 line input string
#   Ligand name: 4-[5-(4-chlorophenyl)-1,3-oxazol-2-yl]benzamide
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: NC(=O)c1ccc(cc1)c2oc(cn2)c3ccc(Cl)cc3
#
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
 4QG  4QG  4-[5-(4-chlorophenyl)-1,3-oxazol-2-yl]benzamide  ligand  32  21  .  2021-08-04  2021-08-04  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_4QG
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
 4QG  C7    C   CR5   0   0.380  -1.3230  -1.0908   0.0361
 4QG  C6    C   CR16  0  -0.261   3.2616  -1.4737   0.0974
 4QG  C9    C   CR16  0  -0.252   3.6989   1.2623   0.1262
 4QG  C13   C   CR16  0  -0.303  -2.7656   0.9293  -0.0439
 4QG  C20   C   CR6   0  -0.053  -5.1477   0.7053  -0.0967
 4QG  C8    C   CR15  0  -0.227  -0.8903  -2.3787   0.0779
 4QG  C16   C   CR16  0  -0.193  -4.0215   1.5123  -0.0878
 4QG  C1    C   CR5   0   0.526   0.8289  -1.1490   0.0795
 4QG  C2    C   CR6   0  -0.026   2.1737  -0.6006   0.0918
 4QG  O3    O   O     0  -0.434  -0.2147  -0.3111   0.0377
 4QG  N4    N   N     0  -0.425   0.4771  -2.3933   0.1047
 4QG  C5    C   CR16  0  -0.280   2.4044   0.7756   0.1038
 4QG  C10   C   CR16  0  -0.265   4.5525  -0.9797   0.1039
 4QG  C11   C   CR6   0   0.005  -2.6255  -0.4592  -0.0082
 4QG  C12   C   CR6   0  -0.040   4.7874   0.3945   0.1137
 4QG  C14   C   CR16  0  -0.325  -3.7768  -1.2510  -0.0182
 4QG  C15   C   C     0   0.491   6.1631   0.9832   0.1527
 4QG  C17   C   CR16  0  -0.188  -5.0338  -0.6773  -0.0613
 4QG  N18   N   NH2   0  -0.812   7.1548   0.2058  -0.3036
 4QG  O19   O   O     0  -0.478   6.3474   2.1127   0.5849
 4QG  H1    H   HCR6  0   0.268   3.0973  -2.5427   0.0999
 4QG  H2    H   HCR6  0   0.269   3.8608   2.3314   0.1468
 4QG  H3    H   HCR6  0   0.271  -1.8985   1.5754  -0.0377
 4QG  H4    H   HCR5  0   0.279  -1.4727  -3.2863   0.0913
 4QG  H5    H   HCR6  0   0.286  -4.1157   2.5890  -0.1160
 4QG  H6    H   HCR6  0   0.266   1.5808   1.4764   0.0982
 4QG  H7    H   HCR6  0   0.267   5.3713  -1.6870   0.1235
 4QG  H8    H   HCR6  0   0.266  -3.6997  -2.3300   0.0074
 4QG  H9    H   HCR6  0   0.287  -5.9143  -1.3045  -0.0692
 4QG  H10   H   HNH2  0   0.415   6.9906  -0.6653  -0.7770
 4QG  H11   H   HNH2  0   0.408   8.1002   0.5528  -0.3035
 4QG  CL21  CL  CL    0  -0.120  -6.7180   1.4297  -0.1529

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
 4QG  CL21  C20  single    1.730  0.020  1.730
 4QG  C20   C16  aromatic  1.385  0.020  1.385
 4QG  C20   C17  aromatic  1.388  0.020  1.388
 4QG  C16   C13  aromatic  1.385  0.020  1.385
 4QG  C17   C14  aromatic  1.382  0.020  1.382
 4QG  C13   C11  aromatic  1.396  0.020  1.396
 4QG  C14   C11  aromatic  1.397  0.020  1.397
 4QG  C11   C7   single    1.448  0.020  1.448
 4QG  C7    C8   aromatic  1.359  0.020  1.359
 4QG  C7    O3   aromatic  1.355  0.020  1.355
 4QG  C8    N4   aromatic  1.368  0.020  1.368
 4QG  O3    C1   aromatic  1.339  0.020  1.339
 4QG  N4    C1   aromatic  1.293  0.020  1.293
 4QG  C1    C2   single    1.452  0.020  1.452
 4QG  C2    C6   aromatic  1.395  0.020  1.395
 4QG  C2    C5   aromatic  1.395  0.020  1.395
 4QG  C6    C10  aromatic  1.382  0.020  1.382
 4QG  C5    C9   aromatic  1.383  0.020  1.383
 4QG  C10   C12  aromatic  1.394  0.020  1.394
 4QG  C9    C12  aromatic  1.392  0.020  1.392
 4QG  C12   C15  single    1.497  0.020  1.497
 4QG  O19   C15  double    1.223  0.020  1.223
 4QG  C15   N18  single    1.340  0.020  1.340
 4QG  C6    H1   single    0.930  0.020  1.080
 4QG  C9    H2   single    0.930  0.020  1.080
 4QG  C13   H3   single    0.930  0.020  1.080
 4QG  C8    H4   single    0.930  0.020  1.080
 4QG  C16   H5   single    0.930  0.020  1.080
 4QG  C5    H6   single    0.930  0.020  1.080
 4QG  C10   H7   single    0.930  0.020  1.080
 4QG  C14   H8   single    0.930  0.020  1.080
 4QG  C17   H9   single    0.930  0.020  1.080
 4QG  N18   H10  single    0.860  0.020  1.020
 4QG  N18   H11  single    0.860  0.020  1.020

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
 4QG  C11   C7   O3   118.99  3.000
 4QG  O3    C7   C8   106.55  3.000
 4QG  C11   C7   C8   134.46  3.000
 4QG  H1    C6   C10  119.68  3.000
 4QG  H1    C6   C2   120.02  3.000
 4QG  C10   C6   C2   120.31  3.000
 4QG  H2    C9   C12  119.95  3.000
 4QG  H2    C9   C5   119.23  3.000
 4QG  C12   C9   C5   120.81  3.000
 4QG  H3    C13  C11  120.91  3.000
 4QG  H3    C13  C16  118.40  3.000
 4QG  C11   C13  C16  120.69  3.000
 4QG  CL21  C20  C17  119.50  3.000
 4QG  C17   C20  C16  120.89  3.000
 4QG  CL21  C20  C16  119.61  3.000
 4QG  H4    C8   N4   122.05  3.000
 4QG  H4    C8   C7   128.74  3.000
 4QG  N4    C8   C7   109.20  3.000
 4QG  H5    C16  C20  120.60  3.000
 4QG  H5    C16  C13  119.92  3.000
 4QG  C20   C16  C13  119.47  3.000
 4QG  N4    C1   O3   112.99  3.000
 4QG  N4    C1   C2   127.95  3.000
 4QG  O3    C1   C2   119.06  3.000
 4QG  C5    C2   C1   121.70  3.000
 4QG  C5    C2   C6   119.23  3.000
 4QG  C1    C2   C6   119.07  3.000
 4QG  C1    O3   C7   106.11  3.000
 4QG  C1    N4   C8   105.15  3.000
 4QG  H6    C5   C2   120.88  3.000
 4QG  H6    C5   C9   119.00  3.000
 4QG  C2    C5   C9   120.12  3.000
 4QG  H7    C10  C12  121.11  3.000
 4QG  H7    C10  C6   118.24  3.000
 4QG  C12   C10  C6   120.64  3.000
 4QG  C14   C11  C13  118.73  3.000
 4QG  C14   C11  C7   119.61  3.000
 4QG  C13   C11  C7   121.66  3.000
 4QG  C15   C12  C10  122.87  3.000
 4QG  C15   C12  C9   118.24  3.000
 4QG  C10   C12  C9   118.87  3.000
 4QG  H8    C14  C17  118.64  3.000
 4QG  H8    C14  C11  120.41  3.000
 4QG  C17   C14  C11  120.95  3.000
 4QG  O19   C15  N18  122.98  3.000
 4QG  N18   C15  C12  116.30  3.000
 4QG  O19   C15  C12  120.72  3.000
 4QG  H9    C17  C14  120.00  3.000
 4QG  H9    C17  C20  120.73  3.000
 4QG  C14   C17  C20  119.26  3.000
 4QG  H11   N18  H10  116.88  3.000
 4QG  H11   N18  C15  119.65  3.000
 4QG  H10   N18  C15  122.84  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
 4QG  CONST_01  C16   C13  C11  C7   180.00   0.0  0
 4QG  CONST_02  C17   C14  C11  C7   180.00   0.0  0
 4QG  CONST_03  C1    N4   C8   C7     0.00   0.0  0
 4QG  CONST_04  N4    C1   O3   C7     0.00   0.0  0
 4QG  CONST_05  C2    C1   O3   C7   180.00   0.0  0
 4QG  CONST_06  O3    C1   C2   C6   180.00   0.0  0
 4QG  CONST_07  N4    C1   C2   C6     0.00   0.0  0
 4QG  CONST_08  C9    C5   C2   C6     0.00   0.0  0
 4QG  CONST_09  C9    C12  C10  C6     0.00   0.0  0
 4QG  CONST_10  C1    C2   C5   C9   180.00   0.0  0
 4QG  CONST_11  C17   C20  C16  C13    0.00   0.0  0
 4QG  CONST_12  C17   C14  C11  C13    0.00   0.0  0
 4QG  CONST_13  C8    C7   C11  C13  180.00   0.0  0
 4QG  CONST_14  O3    C7   C11  C13    0.00   0.0  0
 4QG  CONST_15  C11   C13  C16  C20    0.00   0.0  0
 4QG  CONST_16  C11   C14  C17  C20    0.00   0.0  0
 4QG  CONST_17  C14   C11  C7   C8     0.00   0.0  0
 4QG  CONST_18  C1    O3   C7   C8     0.00   0.0  0
 4QG  CONST_19  O3    C1   N4   C8     0.00   0.0  0
 4QG  CONST_20  C2    C1   N4   C8   180.00   0.0  0
 4QG  CONST_21  C14   C17  C20  C16    0.00   0.0  0
 4QG  CONST_22  C14   C11  C13  C16    0.00   0.0  0
 4QG  CONST_23  C11   C7   O3   C1   180.00   0.0  0
 4QG  CONST_24  C10   C6   C2   C1   180.00   0.0  0
 4QG  CONST_25  C12   C10  C6   C2     0.00   0.0  0
 4QG  CONST_26  C12   C9   C5   C2     0.00   0.0  0
 4QG  CONST_27  C14   C11  C7   O3   180.00   0.0  0
 4QG  CONST_28  N4    C8   C7   O3     0.00   0.0  0
 4QG  CONST_29  C5    C2   C1   O3     0.00   0.0  0
 4QG  CONST_30  C11   C7   C8   N4   180.00   0.0  0
 4QG  CONST_31  C5    C2   C1   N4   180.00   0.0  0
 4QG  CONST_32  C10   C6   C2   C5     0.00   0.0  0
 4QG  CONST_33  C10   C12  C9   C5     0.00   0.0  0
 4QG  CONST_34  C15   C12  C10  C6   180.00   0.0  0
 4QG  CONST_35  CL21  C20  C16  C13  180.00   0.0  0
 4QG  CONST_36  C15   C12  C9   C5   180.00   0.0  0
 4QG  CONST_37  CL21  C20  C17  C14  180.00   0.0  0
 4QG  CONST_38  H3    C13  C11  C7     0.00   0.0  0
 4QG  CONST_39  H8    C14  C11  C7     0.00   0.0  0
 4QG  CONST_40  H6    C5   C2   C6   180.00   0.0  0
 4QG  CONST_41  H7    C10  C12  C9   180.00   0.0  0
 4QG  CONST_42  H9    C17  C20  C16  180.00   0.0  0
 4QG  CONST_43  H4    C8   N4   C1   180.00   0.0  0
 4QG  CONST_44  H1    C6   C2   C1     0.00   0.0  0
 4QG  CONST_45  H2    C9   C5   C2   180.00   0.0  0
 4QG  CONST_46  H5    C16  C13  C11  180.00   0.0  0
 4QG  CONST_47  H10   N18  C15  C12    0.00   0.0  0
 4QG  CONST_48  H11   N18  C15  C12  180.00   0.0  0
 4QG  Var_01    O19   C15  C12  C9    21.92  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
 4QG  plan-1  C7    0.020
 4QG  plan-1  C8    0.020
 4QG  plan-1  C1    0.020
 4QG  plan-1  C2    0.020
 4QG  plan-1  O3    0.020
 4QG  plan-1  N4    0.020
 4QG  plan-1  C11   0.020
 4QG  plan-1  H4    0.020
 4QG  plan-2  C7    0.020
 4QG  plan-2  C13   0.020
 4QG  plan-2  C20   0.020
 4QG  plan-2  C16   0.020
 4QG  plan-2  C11   0.020
 4QG  plan-2  C14   0.020
 4QG  plan-2  C17   0.020
 4QG  plan-2  H3    0.020
 4QG  plan-2  H5    0.020
 4QG  plan-2  H8    0.020
 4QG  plan-2  H9    0.020
 4QG  plan-2  CL21  0.020
 4QG  plan-3  C6    0.020
 4QG  plan-3  C9    0.020
 4QG  plan-3  C1    0.020
 4QG  plan-3  C2    0.020
 4QG  plan-3  C5    0.020
 4QG  plan-3  C10   0.020
 4QG  plan-3  C12   0.020
 4QG  plan-3  C15   0.020
 4QG  plan-3  H1    0.020
 4QG  plan-3  H2    0.020
 4QG  plan-3  H6    0.020
 4QG  plan-3  H7    0.020
 4QG  plan-4  C12   0.020
 4QG  plan-4  C15   0.020
 4QG  plan-4  N18   0.020
 4QG  plan-4  O19   0.020
 4QG  plan-4  H10   0.020
 4QG  plan-4  H11   0.020

