# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Sun Apr 12 08:59:20 2020
#   Inital geometry file: a 133 line input string
#   Ligand name: N,N-dicyclohexyl-3-(2,4-dichlorophenyl)-5-methyl-1,2-oxazole-4-carboxamide
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: Cc1onc(c2ccc(Cl)cc2Cl)c1C(=O)N(C3CCCCC3)C4CCCCC4
#
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
 9M7  9M7  N,N-dicyclohexyl-3-(2,4-dichlorophenyl)-5-methyl-1,2-oxazole-4-carboxamide  ligand  57  29  .  2021-08-06  2023-02-02
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_9M7
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
 9M7  N1    N   NT    0  -0.471  -1.7806   0.0395   0.1164
 9M7  C4    C   CH1   0  -0.081  -1.5370  -0.9112   1.2167
 9M7  C5    C   CR5   0  -0.302  -0.5263  -1.2278  -1.5679
 9M7  C7    C   CH2   0  -0.423  -4.0203   1.1571   0.2646
 9M7  C8    C   CH2   0  -0.443  -1.9335   2.5550  -0.0585
 9M7  C10   C   CH2   0  -0.414  -0.1059  -0.8950   1.7415
 9M7  C13   C   CH2   0  -0.439  -4.7329   2.3690   0.8600
 9M7  C15   C   CH2   0  -0.434  -1.9300  -3.1386   2.2715
 9M7  C17   C   CR6   0   0.146   1.7126  -0.0295  -1.0254
 9M7  C21   C   CH2   0  -0.430  -4.1545   3.6783   0.3328
 9M7  C22   C   CH2   0  -0.433  -0.5073  -3.1333   2.8233
 9M7  C24   C   CR16  0  -0.327   1.3690   1.2759  -1.3709
 9M7  C28   C   CR6   0  -0.058   3.1757   2.1467  -0.0868
 9M7  C12   C   CR5   0   0.440  -0.7576  -2.3810  -2.2442
 9M7  O19   O   O     0  -0.331   0.4117  -2.9385  -2.5634
 9M7  N18   N   N     0  -0.148   1.4373  -2.1557  -2.1452
 9M7  C11   C   CR5   0   0.233   0.8955  -1.1319  -1.5501
 9M7  C27   C   CR16  0  -0.183   2.0859   2.3665  -0.9124
 9M7  CL29  CL  CL    0  -0.105   4.0865   3.4889   0.5043
 9M7  C25   C   CR16  0  -0.147   3.5499   0.8652   0.2820
 9M7  C23   C   CR6   0  -0.102   2.8173  -0.2111  -0.1928
 9M7  CL26  CL  CL    0  -0.097   3.2873  -1.7865   0.3366
 9M7  C2    C   C     0   0.463  -1.5375  -0.2005  -1.1844
 9M7  O6    O   O     0  -0.474  -2.0600   0.4260  -2.0992
 9M7  C3    C   CH1   0  -0.078  -2.5136   1.2581   0.5027
 9M7  C14   C   CH2   0  -0.438  -2.6487   3.7497   0.5688
 9M7  C9    C   CH2   0  -0.447  -2.0224  -2.3394   0.9727
 9M7  C16   C   CH2   0  -0.434   0.0041  -1.7107   3.0261
 9M7  H1    H   HCH1  0   0.247  -2.1713  -0.5334   2.0241
 9M7  H2    H   HCH2  0   0.230  -4.4023   0.2377   0.7184
 9M7  H3    H   HCH2  0   0.228  -4.2206   1.0935  -0.8072
 9M7  H4    H   HCH2  0   0.234  -0.8625   2.5967   0.1571
 9M7  H5    H   HCH2  0   0.232  -2.0472   2.6013  -1.1417
 9M7  H6    H   HCH2  0   0.215   0.5608  -1.3282   0.9959
 9M7  H7    H   HCH2  0   0.237   0.2220   0.1347   1.9064
 9M7  H8    H   HCH2  0   0.231  -5.8030   2.3114   0.6486
 9M7  H9    H   HCH2  0   0.213  -4.6316   2.3455   1.9506
 9M7  H10   H   HCH2  0   0.235  -2.2641  -4.1632   2.0941
 9M7  H11   H   HCH2  0   0.216  -2.6128  -2.7126   3.0147
 9M7  H12   H   HCH3  0   0.282  -2.1257  -3.0643  -3.7230
 9M7  H13   H   HCH3  0   0.277  -1.9838  -4.1223  -2.3197
 9M7  H14   H   HCH3  0   0.264  -2.8624  -2.5971  -2.1908
 9M7  H15   H   HCH2  0   0.211  -4.3555   3.7616  -0.7408
 9M7  H16   H   HCH2  0   0.228  -4.6518   4.5273   0.8081
 9M7  H17   H   HCH2  0   0.232  -0.4665  -3.6888   3.7630
 9M7  H18   H   HCH2  0   0.213   0.1524  -3.6582   2.1236
 9M7  H19   H   HCR6  0   0.281   0.5264   1.4473  -2.0276
 9M7  H20   H   HCR6  0   0.294   1.7981   3.3679  -1.1995
 9M7  H21   H   HCR6  0   0.307   4.3966   0.7029   0.9340
 9M7  H22   H   HCH1  0   0.240  -2.3660   1.3243   1.5852
 9M7  H23   H   HCH2  0   0.212  -2.4498   3.7782   1.6460
 9M7  H24   H   HCH2  0   0.232  -2.2434   4.6760   0.1553
 9M7  H25   H   HCH2  0   0.240  -3.0505  -2.3228   0.6018
 9M7  H26   H   HCH2  0   0.233  -1.4129  -2.8398   0.2196
 9M7  H27   H   HCH2  0   0.232   1.0426  -1.7242   3.3641
 9M7  H28   H   HCH2  0   0.217  -0.5752  -1.2245   3.8182
 9M7  C20   C   CH3   0  -0.755  -1.9985  -3.0804  -2.6399

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
 9M7  C22   C16   single    1.525  0.020  1.525
 9M7  C22   C15   single    1.526  0.020  1.526
 9M7  C16   C10   single    1.526  0.020  1.526
 9M7  C15   C9    single    1.528  0.020  1.528
 9M7  C10   C4    single    1.524  0.020  1.524
 9M7  C9    C4    single    1.528  0.020  1.528
 9M7  C4    N1    single    1.474  0.020  1.474
 9M7  O6    C2    double    1.226  0.020  1.226
 9M7  N1    C2    single    1.345  0.020  1.345
 9M7  N1    C3    single    1.474  0.020  1.474
 9M7  C2    C5    single    1.492  0.020  1.492
 9M7  C20   C12   single    1.478  0.020  1.478
 9M7  C7    C3    single    1.529  0.020  1.529
 9M7  C7    C13   single    1.527  0.020  1.527
 9M7  C3    C8    single    1.528  0.020  1.528
 9M7  C5    C12   aromatic  1.357  0.020  1.357
 9M7  C5    C11   aromatic  1.425  0.020  1.425
 9M7  C12   O19   aromatic  1.334  0.020  1.334
 9M7  C13   C21   single    1.525  0.020  1.525
 9M7  C8    C14   single    1.527  0.020  1.527
 9M7  CL26  C23   single    1.727  0.020  1.727
 9M7  C21   C14   single    1.526  0.020  1.526
 9M7  O19   N18   aromatic  1.356  0.020  1.356
 9M7  C11   C17   single    1.469  0.020  1.469
 9M7  C11   N18   aromatic  1.302  0.020  1.302
 9M7  C23   C17   aromatic  1.395  0.020  1.395
 9M7  C23   C25   aromatic  1.386  0.020  1.386
 9M7  C17   C24   aromatic  1.393  0.020  1.393
 9M7  C25   C28   aromatic  1.385  0.020  1.385
 9M7  C24   C27   aromatic  1.383  0.020  1.383
 9M7  C28   C27   aromatic  1.385  0.020  1.385
 9M7  C28   CL29  single    1.726  0.020  1.726
 9M7  C4    H1    single    0.970  0.020  1.090
 9M7  C7    H2    single    0.970  0.020  1.090
 9M7  C7    H3    single    0.970  0.020  1.090
 9M7  C8    H4    single    0.970  0.020  1.090
 9M7  C8    H5    single    0.970  0.020  1.090
 9M7  C10   H6    single    0.970  0.020  1.090
 9M7  C10   H7    single    0.970  0.020  1.090
 9M7  C13   H8    single    0.970  0.020  1.090
 9M7  C13   H9    single    0.970  0.020  1.090
 9M7  C15   H10   single    0.970  0.020  1.090
 9M7  C15   H11   single    0.970  0.020  1.090
 9M7  C20   H12   single    0.970  0.020  1.090
 9M7  C20   H13   single    0.970  0.020  1.090
 9M7  C20   H14   single    0.970  0.020  1.090
 9M7  C21   H15   single    0.970  0.020  1.090
 9M7  C21   H16   single    0.970  0.020  1.090
 9M7  C22   H17   single    0.970  0.020  1.090
 9M7  C22   H18   single    0.970  0.020  1.090
 9M7  C24   H19   single    0.930  0.020  1.080
 9M7  C27   H20   single    0.930  0.020  1.080
 9M7  C25   H21   single    0.930  0.020  1.080
 9M7  C3    H22   single    0.970  0.020  1.090
 9M7  C14   H23   single    0.970  0.020  1.090
 9M7  C14   H24   single    0.970  0.020  1.090
 9M7  C9    H25   single    0.970  0.020  1.090
 9M7  C9    H26   single    0.970  0.020  1.090
 9M7  C16   H27   single    0.970  0.020  1.090
 9M7  C16   H28   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
 9M7  C3    N1   C2    119.41  3.000
 9M7  C3    N1   C4    114.82  3.000
 9M7  C2    N1   C4    125.23  3.000
 9M7  H1    C4   C9    104.86  3.000
 9M7  H1    C4   C10   106.66  3.000
 9M7  C9    C4   C10   111.29  3.000
 9M7  H1    C4   N1    103.43  3.000
 9M7  C9    C4   N1    115.53  3.000
 9M7  C10   C4   N1    113.90  3.000
 9M7  C2    C5   C11   128.81  3.000
 9M7  C11   C5   C12   103.50  3.000
 9M7  C2    C5   C12   126.72  3.000
 9M7  H3    C7   H2    107.10  3.000
 9M7  H3    C7   C3    109.73  3.000
 9M7  H2    C7   C3    109.58  3.000
 9M7  H3    C7   C13   110.08  3.000
 9M7  H2    C7   C13   110.01  3.000
 9M7  C3    C7   C13   110.29  3.000
 9M7  H5    C8   H4    107.25  3.000
 9M7  H5    C8   C14   109.04  3.000
 9M7  H4    C8   C14   110.36  3.000
 9M7  H5    C8   C3    111.19  3.000
 9M7  H4    C8   C3    109.38  3.000
 9M7  C14   C8   C3    109.60  3.000
 9M7  H7    C10  H6    107.11  3.000
 9M7  H7    C10  C16   110.79  3.000
 9M7  H6    C10  C16   108.62  3.000
 9M7  H7    C10  C4    110.10  3.000
 9M7  H6    C10  C4    109.55  3.000
 9M7  C16   C10  C4    110.60  3.000
 9M7  H9    C13  H8    106.38  3.000
 9M7  H9    C13  C21   109.11  3.000
 9M7  H8    C13  C21   110.48  3.000
 9M7  H9    C13  C7    109.15  3.000
 9M7  H8    C13  C7    109.87  3.000
 9M7  C21   C13  C7    111.69  3.000
 9M7  H11   C15  H10   106.52  3.000
 9M7  H11   C15  C9    109.61  3.000
 9M7  H10   C15  C9    109.53  3.000
 9M7  H11   C15  C22   109.53  3.000
 9M7  H10   C15  C22   110.31  3.000
 9M7  C9    C15  C22   111.22  3.000
 9M7  C23   C17  C11   123.77  3.000
 9M7  C23   C17  C24   117.73  3.000
 9M7  C11   C17  C24   118.50  3.000
 9M7  H16   C21  H15   106.49  3.000
 9M7  H16   C21  C14   110.21  3.000
 9M7  H15   C21  C14   109.22  3.000
 9M7  H16   C21  C13   110.12  3.000
 9M7  H15   C21  C13   109.54  3.000
 9M7  C14   C21  C13   111.15  3.000
 9M7  H18   C22  H17   106.45  3.000
 9M7  H18   C22  C16   109.27  3.000
 9M7  H17   C22  C16   110.33  3.000
 9M7  H18   C22  C15   109.19  3.000
 9M7  H17   C22  C15   110.13  3.000
 9M7  C16   C22  C15   111.34  3.000
 9M7  H19   C24  C27   118.68  3.000
 9M7  H19   C24  C17   119.40  3.000
 9M7  C27   C24  C17   121.91  3.000
 9M7  C25   C28  CL29  119.05  3.000
 9M7  CL29  C28  C27   119.73  3.000
 9M7  C25   C28  C27   121.22  3.000
 9M7  O19   C12  C20   118.29  3.000
 9M7  O19   C12  C5    108.96  3.000
 9M7  C20   C12  C5    132.74  3.000
 9M7  N18   O19  C12   110.36  3.000
 9M7  C11   N18  O19   106.26  3.000
 9M7  N18   C11  C17   121.45  3.000
 9M7  N18   C11  C5    110.88  3.000
 9M7  C17   C11  C5    127.58  3.000
 9M7  H20   C27  C28   121.00  3.000
 9M7  H20   C27  C24   120.30  3.000
 9M7  C28   C27  C24   118.71  3.000
 9M7  H21   C25  C23   120.27  3.000
 9M7  H21   C25  C28   120.75  3.000
 9M7  C23   C25  C28   118.98  3.000
 9M7  CL26  C23  C25   117.36  3.000
 9M7  C25   C23  C17   121.46  3.000
 9M7  CL26  C23  C17   121.14  3.000
 9M7  O6    C2   C5    116.69  3.000
 9M7  C5    C2   N1    119.61  3.000
 9M7  O6    C2   N1    123.61  3.000
 9M7  H22   C3   C8    105.12  3.000
 9M7  H22   C3   C7    106.92  3.000
 9M7  C8    C3   C7    111.91  3.000
 9M7  H22   C3   N1    104.02  3.000
 9M7  C8    C3   N1    114.64  3.000
 9M7  C7    C3   N1    113.25  3.000
 9M7  H24   C14  H23   106.43  3.000
 9M7  H24   C14  C21   110.32  3.000
 9M7  H23   C14  C21   109.41  3.000
 9M7  H24   C14  C8    109.52  3.000
 9M7  H23   C14  C8    109.83  3.000
 9M7  C21   C14  C8    111.22  3.000
 9M7  H26   C9   H25   107.36  3.000
 9M7  H26   C9   C15   108.25  3.000
 9M7  H25   C9   C15   110.68  3.000
 9M7  H26   C9   C4    111.21  3.000
 9M7  H25   C9   C4    109.80  3.000
 9M7  C15   C9   C4    109.51  3.000
 9M7  H28   C16  H27   106.53  3.000
 9M7  H28   C16  C22   109.44  3.000
 9M7  H27   C16  C22   110.39  3.000
 9M7  H28   C16  C10   109.48  3.000
 9M7  H27   C16  C10   109.62  3.000
 9M7  C22   C16  C10   111.26  3.000
 9M7  H14   C20  H13   108.32  3.000
 9M7  H14   C20  H12   108.12  3.000
 9M7  H13   C20  H12   107.90  3.000
 9M7  H14   C20  C12   110.25  3.000
 9M7  H13   C20  C12   111.24  3.000
 9M7  H12   C20  C12   110.89  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
 9M7  CONST_01  N18   O19  C12  C5      0.00   0.0  0
 9M7  CONST_04  O19   N18  C11  C5      0.00   0.0  0
 9M7  CONST_05  C12   C5   C11  C17   180.00   0.0  0
 9M7  CONST_06  O19   N18  C11  C17   180.00   0.0  0
 9M7  CONST_07  C28   C25  C23  C17     0.00   0.0  0
 9M7  CONST_08  C28   C27  C24  C17     0.00   0.0  0
 9M7  CONST_10  C25   C23  C17  C24     0.00   0.0  0
 9M7  CONST_11  C25   C28  C27  C24     0.00   0.0  0
 9M7  CONST_12  N18   C11  C5   C12     0.00   0.0  0
 9M7  CONST_13  C11   N18  O19  C12     0.00   0.0  0
 9M7  CONST_14  C11   C5   C12  O19     0.00   0.0  0
 9M7  CONST_16  C25   C23  C17  C11   180.00   0.0  0
 9M7  CONST_17  C27   C24  C17  C11   180.00   0.0  0
 9M7  CONST_18  C23   C17  C24  C27     0.00   0.0  0
 9M7  CONST_19  C23   C25  C28  C27     0.00   0.0  0
 9M7  CONST_20  C2    C5   C11  C17     0.00   0.0  0
 9M7  CONST_21  C11   C5   C12  C20   180.00   0.0  0
 9M7  CONST_22  N18   O19  C12  C20   180.00   0.0  0
 9M7  CONST_23  CL26  C23  C17  C24   180.00   0.0  0
 9M7  CONST_24  CL29  C28  C27  C24   180.00   0.0  0
 9M7  CONST_25  CL26  C23  C25  C28   180.00   0.0  0
 9M7  CONST_26  C2    C5   C12  O19   180.00   0.0  0
 9M7  CONST_27  C2    C5   C11  N18   180.00   0.0  0
 9M7  CONST_28  CL26  C23  C17  C11     0.00   0.0  0
 9M7  CONST_29  C23   C25  C28  CL29  180.00   0.0  0
 9M7  CONST_30  H21   C25  C23  C17   180.00   0.0  0
 9M7  CONST_31  H20   C27  C24  C17   180.00   0.0  0
 9M7  CONST_32  H19   C24  C27  C28   180.00   0.0  0
 9M7  CONST_36  C3    N1   C2   O6      0.00   0.0  0
 9M7  Var_01    C22   C16  C10  C4     55.19  30.0  1
 9M7  Var_02    C22   C15  C9   C4    -57.04  30.0  1
 9M7  Var_03    C14   C21  C13  C7    -55.05  30.0  1
 9M7  Var_04    C13   C21  C14  C8     56.28  30.0  1
 9M7  Var_05    C15   C22  C16  C10   -54.69  30.0  1
 9M7  Var_06    C3    C7   C13  C21    54.61  30.0  1
 9M7  Var_07    C3    C8   C14  C21   -56.94  30.0  1
 9M7  Var_08    C16   C22  C15  C9     55.94  30.0  1
 9M7  Var_09    C12   C5   C2   N1    116.19  30.0  2
 9M7  Var_10    H12   C20  C12  C5    112.30  30.0  2

loop_
_chem_comp_chir.comp_id
_chem_comp_chir.id
_chem_comp_chir.atom_id_centre
_chem_comp_chir.atom_id_1
_chem_comp_chir.atom_id_2
_chem_comp_chir.atom_id_3
_chem_comp_chir.volume_sign
 9M7  chir_01  C4  C10  C9  N1  positiv
 9M7  chir_02  C3  N1   C7  C8  positiv

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
 9M7  plan-1  C5    0.020
 9M7  plan-1  C17   0.020
 9M7  plan-1  C12   0.020
 9M7  plan-1  O19   0.020
 9M7  plan-1  N18   0.020
 9M7  plan-1  C11   0.020
 9M7  plan-1  C2    0.020
 9M7  plan-1  C20   0.020
 9M7  plan-2  N1    0.020
 9M7  plan-2  C4    0.020
 9M7  plan-2  C5    0.020
 9M7  plan-2  C2    0.020
 9M7  plan-2  O6    0.020
 9M7  plan-2  C3    0.020
 9M7  plan-3  C17   0.020
 9M7  plan-3  C24   0.020
 9M7  plan-3  C28   0.020
 9M7  plan-3  C11   0.020
 9M7  plan-3  C27   0.020
 9M7  plan-3  CL29  0.020
 9M7  plan-3  C25   0.020
 9M7  plan-3  C23   0.020
 9M7  plan-3  CL26  0.020
 9M7  plan-3  H19   0.020
 9M7  plan-3  H20   0.020
 9M7  plan-3  H21   0.020

