# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Thu Apr 16 16:48:37 2020
#   Inital geometry file: a 107 line input string
#   Ligand name: ~{N}-[3-[5-bromanyl-2,4-bis(oxidanyl)phenyl]-4-(4-methoxyphenyl)-1,2-oxazol-5-yl]ethanamide
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: COc1ccc(cc1)c2c(NC(C)=O)onc2c3cc(Br)c(O)cc3O
#
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
 8CU  8CU  ~{N}-[3-[5-bromanyl-2,4-bis(oxidanyl)phenyl]-4-(4-methoxyphenyl)-1,2-oxazol-5-yl]ethanamide  ligand  41  26  .  2022-03-10  2022-03-10
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_8CU
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
 8CU  C01  C   CR6   0   0.418  -3.1108   2.4830  -0.0167
 8CU  C02  C   CR16  0  -0.440  -2.1760   3.4443  -0.3786
 8CU  C03  C   CR6   0   0.375  -0.8120   3.1898  -0.3217
 8CU  C04  C   CR6   0  -0.143  -0.3512   1.9186   0.0844
 8CU  C05  C   CR16  0  -0.278  -1.2963   0.9680   0.4612
 8CU  C06  C   CR6   0  -0.253  -2.6494   1.2328   0.4156
 8CU  C10  C   CR5   0   0.403   1.0751   1.6050   0.1089
 8CU  O12  O   O     0  -0.318   3.1887   2.0233   0.1046
 8CU  C13  C   CR5   0   0.680   3.0552   0.7062   0.1111
 8CU  O07  O   OH1   0  -0.625   0.0030   4.1863  -0.6737
 8CU  O08  O   OH1   0  -0.605  -4.3971   2.8284  -0.0999
 8CU  BR1  BR  BR    0  -0.032  -3.8768  -0.1024   0.9409
 8CU  N11  N   N     0  -0.284   1.9434   2.5853   0.1093
 8CU  C14  C   CR5   0  -0.221   1.7376   0.3459   0.1107
 8CU  C15  C   CR6   0  -0.068   1.2082  -1.0231   0.0696
 8CU  C16  C   CR16  0  -0.275   1.3929  -1.8979   1.1425
 8CU  C17  C   CR16  0  -0.327   0.8925  -3.1854   1.1056
 8CU  C18  C   CR6   0   0.382   0.1814  -3.6316  -0.0104
 8CU  C19  C   CR16  0  -0.364  -0.0080  -2.7693  -1.0898
 8CU  C20  C   CR16  0  -0.263   0.5091  -1.4834  -1.0421
 8CU  O21  O   O2    0  -0.467  -0.2791  -4.8922   0.0421
 8CU  C22  C   CH3   0  -0.439  -0.9889  -5.4048  -1.0692
 8CU  N23  N   NH1   0  -0.731   4.1551  -0.0990   0.0918
 8CU  C24  C   C     0   0.503   5.4811   0.2771   0.1517
 8CU  C25  C   CH3   0  -0.801   6.4247  -0.8909   0.1053
 8CU  O26  O   O     0  -0.428   5.8252   1.4329   0.2368
 8CU  H1   H   HCR6  0   0.287  -2.5209   4.4182  -0.7034
 8CU  H2   H   HCR6  0   0.291  -0.9632   0.0009   0.8089
 8CU  H3   H   HOH1  0   0.478   0.9357   3.9356  -0.5173
 8CU  H4   H   HOH1  0   0.478  -4.9886   2.1162   0.1740
 8CU  H5   H   HCR6  0   0.261   1.9232  -1.5622   2.0256
 8CU  H6   H   HCR6  0   0.268   1.0412  -3.8535   1.9445
 8CU  H7   H   HCR6  0   0.283  -0.5470  -3.0814  -1.9736
 8CU  H8   H   HCR6  0   0.260   0.3594  -0.8258  -1.8893
 8CU  H9   H   HCH3  0   0.262  -1.2629  -6.4255  -0.8154
 8CU  H10  H   HCH3  0   0.231  -1.9006  -4.8369  -1.2710
 8CU  H11  H   HCH3  0   0.231  -0.3749  -5.4185  -1.9732
 8CU  H12  H   HNH1  0   0.434   3.9516  -1.0871   0.0256
 8CU  H13  H   HCH3  0   0.279   6.2749  -1.4744  -0.8041
 8CU  H14  H   HCH3  0   0.276   7.4524  -0.5411   0.1352
 8CU  H15  H   HCH3  0   0.279   6.2537  -1.5570   0.9522

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
 8CU  C25  C24  single    1.502  0.020  1.502
 8CU  N23  C24  single    1.380  0.020  1.380
 8CU  N23  C13  single    1.363  0.020  1.363
 8CU  O12  C13  aromatic  1.324  0.020  1.324
 8CU  O12  N11  aromatic  1.366  0.020  1.366
 8CU  C24  O26  double    1.209  0.020  1.209
 8CU  C13  C14  aromatic  1.366  0.020  1.366
 8CU  N11  C10  aromatic  1.310  0.020  1.310
 8CU  C14  C10  aromatic  1.423  0.020  1.423
 8CU  C14  C15  single    1.468  0.020  1.468
 8CU  C10  C04  single    1.461  0.020  1.461
 8CU  C20  C15  aromatic  1.392  0.020  1.392
 8CU  C20  C19  aromatic  1.387  0.020  1.387
 8CU  C15  C16  aromatic  1.397  0.020  1.397
 8CU  C04  C05  aromatic  1.392  0.020  1.392
 8CU  C04  C03  aromatic  1.412  0.020  1.412
 8CU  C19  C18  aromatic  1.394  0.020  1.394
 8CU  O07  C03  single    1.335  0.020  1.335
 8CU  C05  C06  aromatic  1.380  0.020  1.380
 8CU  C03  C02  aromatic  1.389  0.020  1.389
 8CU  C16  C17  aromatic  1.382  0.020  1.382
 8CU  C18  C17  aromatic  1.396  0.020  1.396
 8CU  C18  O21  single    1.343  0.020  1.343
 8CU  C06  BR1  single    1.888  0.020  1.888
 8CU  C06  C01  aromatic  1.401  0.020  1.401
 8CU  C02  C01  aromatic  1.389  0.020  1.389
 8CU  O21  C22  single    1.415  0.020  1.415
 8CU  C01  O08  single    1.334  0.020  1.334
 8CU  C02  H1   single    0.930  0.020  1.080
 8CU  C05  H2   single    0.930  0.020  1.080
 8CU  O07  H3   single    0.850  0.020  0.980
 8CU  O08  H4   single    0.850  0.020  0.980
 8CU  C16  H5   single    0.930  0.020  1.080
 8CU  C17  H6   single    0.930  0.020  1.080
 8CU  C19  H7   single    0.930  0.020  1.080
 8CU  C20  H8   single    0.930  0.020  1.080
 8CU  C22  H9   single    0.970  0.020  1.090
 8CU  C22  H10  single    0.970  0.020  1.090
 8CU  C22  H11  single    0.970  0.020  1.090
 8CU  N23  H12  single    0.860  0.020  1.020
 8CU  C25  H13  single    0.970  0.020  1.090
 8CU  C25  H14  single    0.970  0.020  1.090
 8CU  C25  H15  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
 8CU  O08  C01  C06  124.59  3.000
 8CU  O08  C01  C02  116.96  3.000
 8CU  C06  C01  C02  118.45  3.000
 8CU  H1   C02  C03  119.33  3.000
 8CU  H1   C02  C01  119.09  3.000
 8CU  C03  C02  C01  121.57  3.000
 8CU  O07  C03  C04  123.29  3.000
 8CU  O07  C03  C02  116.88  3.000
 8CU  C04  C03  C02  119.83  3.000
 8CU  C10  C04  C05  120.78  3.000
 8CU  C05  C04  C03  118.10  3.000
 8CU  C10  C04  C03  121.13  3.000
 8CU  H2   C05  C06  119.00  3.000
 8CU  H2   C05  C04  119.27  3.000
 8CU  C06  C05  C04  121.72  3.000
 8CU  BR1  C06  C05  119.52  3.000
 8CU  BR1  C06  C01  120.19  3.000
 8CU  C05  C06  C01  120.30  3.000
 8CU  C14  C10  N11  110.72  3.000
 8CU  C14  C10  C04  130.15  3.000
 8CU  N11  C10  C04  119.12  3.000
 8CU  N11  O12  C13  108.50  3.000
 8CU  N23  C13  C14  128.49  3.000
 8CU  C14  C13  O12  111.08  3.000
 8CU  N23  C13  O12  120.41  3.000
 8CU  H3   O07  C03  110.40  3.000
 8CU  H4   O08  C01  112.46  3.000
 8CU  O12  N11  C10  107.24  3.000
 8CU  C15  C14  C13  126.42  3.000
 8CU  C15  C14  C10  131.08  3.000
 8CU  C13  C14  C10  102.46  3.000
 8CU  C20  C15  C16  118.23  3.000
 8CU  C16  C15  C14  120.98  3.000
 8CU  C20  C15  C14  120.79  3.000
 8CU  H5   C16  C17  119.19  3.000
 8CU  H5   C16  C15  119.79  3.000
 8CU  C17  C16  C15  121.01  3.000
 8CU  H6   C17  C18  119.47  3.000
 8CU  H6   C17  C16  120.30  3.000
 8CU  C18  C17  C16  120.23  3.000
 8CU  O21  C18  C19  124.34  3.000
 8CU  O21  C18  C17  116.31  3.000
 8CU  C19  C18  C17  119.35  3.000
 8CU  H7   C19  C20  118.79  3.000
 8CU  H7   C19  C18  121.46  3.000
 8CU  C20  C19  C18  119.74  3.000
 8CU  H8   C20  C19  118.99  3.000
 8CU  H8   C20  C15  119.58  3.000
 8CU  C19  C20  C15  121.43  3.000
 8CU  C22  O21  C18  118.78  3.000
 8CU  H11  C22  H10  108.81  3.000
 8CU  H11  C22  H9   108.84  3.000
 8CU  H10  C22  H9   108.71  3.000
 8CU  H11  C22  O21  111.87  3.000
 8CU  H10  C22  O21  112.05  3.000
 8CU  H9   C22  O21  106.46  3.000
 8CU  H12  N23  C24  117.57  3.000
 8CU  H12  N23  C13  114.57  3.000
 8CU  C24  N23  C13  127.87  3.000
 8CU  O26  C24  C25  124.52  3.000
 8CU  O26  C24  N23  122.50  3.000
 8CU  C25  C24  N23  112.98  3.000
 8CU  H15  C25  H14  108.88  3.000
 8CU  H15  C25  H13  107.41  3.000
 8CU  H14  C25  H13  108.97  3.000
 8CU  H15  C25  C24  110.63  3.000
 8CU  H14  C25  C24  110.07  3.000
 8CU  H13  C25  C24  110.82  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
 8CU  CONST_01  C04  C05  C06  C01    0.00   0.0  0
 8CU  CONST_02  C04  C03  C02  C01    0.00   0.0  0
 8CU  CONST_03  C10  C04  C03  C02  180.00   0.0  0
 8CU  CONST_04  C05  C04  C03  C02    0.00   0.0  0
 8CU  CONST_05  C05  C06  C01  C02    0.00   0.0  0
 8CU  CONST_08  C06  C05  C04  C03    0.00   0.0  0
 8CU  CONST_09  C06  C01  C02  C03    0.00   0.0  0
 8CU  CONST_10  O12  N11  C10  C04  180.00   0.0  0
 8CU  CONST_11  C13  C14  C10  C04  180.00   0.0  0
 8CU  CONST_12  C15  C14  C10  C04    0.00   0.0  0
 8CU  CONST_15  C10  C04  C05  C06  180.00   0.0  0
 8CU  CONST_16  C13  O12  N11  C10    0.00   0.0  0
 8CU  CONST_17  O12  C13  C14  C10    0.00   0.0  0
 8CU  CONST_20  C15  C14  C13  O12  180.00   0.0  0
 8CU  CONST_21  C14  C10  N11  O12    0.00   0.0  0
 8CU  CONST_22  N11  C10  C14  C13    0.00   0.0  0
 8CU  CONST_25  C14  C13  O12  N11    0.00   0.0  0
 8CU  CONST_26  C15  C14  C10  N11  180.00   0.0  0
 8CU  CONST_27  C19  C20  C15  C14  180.00   0.0  0
 8CU  CONST_28  C17  C16  C15  C14  180.00   0.0  0
 8CU  CONST_29  C18  C19  C20  C15    0.00   0.0  0
 8CU  CONST_30  C18  C17  C16  C15    0.00   0.0  0
 8CU  CONST_31  C19  C20  C15  C16    0.00   0.0  0
 8CU  CONST_32  C19  C18  C17  C16    0.00   0.0  0
 8CU  CONST_33  C20  C15  C16  C17    0.00   0.0  0
 8CU  CONST_34  C20  C19  C18  C17    0.00   0.0  0
 8CU  CONST_35  O07  C03  C02  C01  180.00   0.0  0
 8CU  CONST_36  BR1  C06  C01  C02  180.00   0.0  0
 8CU  CONST_37  O08  C01  C02  C03  180.00   0.0  0
 8CU  CONST_38  BR1  C06  C05  C04  180.00   0.0  0
 8CU  CONST_39  O07  C03  C04  C05  180.00   0.0  0
 8CU  CONST_40  O08  C01  C06  C05  180.00   0.0  0
 8CU  CONST_41  N23  C13  C14  C10  180.00   0.0  0
 8CU  CONST_42  O07  C03  C04  C10    0.00   0.0  0
 8CU  CONST_43  N23  C13  O12  N11  180.00   0.0  0
 8CU  CONST_44  N23  C13  C14  C15    0.00   0.0  0
 8CU  CONST_45  O21  C18  C17  C16  180.00   0.0  0
 8CU  CONST_46  O21  C18  C19  C20  180.00   0.0  0
 8CU  CONST_47  H2   C05  C06  C01  180.00   0.0  0
 8CU  CONST_48  H1   C02  C03  C04  180.00   0.0  0
 8CU  CONST_49  H8   C20  C15  C14    0.00   0.0  0
 8CU  CONST_50  H5   C16  C15  C14    0.00   0.0  0
 8CU  CONST_51  H7   C19  C20  C15  180.00   0.0  0
 8CU  CONST_52  H6   C17  C16  C15  180.00   0.0  0
 8CU  CONST_53  C24  N23  C13  O12    0.00   0.0  0
 8CU  CONST_54  C24  N23  C13  C14  180.00   0.0  0
 8CU  CONST_55  H12  N23  C13  O12  180.00   0.0  0
 8CU  CONST_56  C25  C24  N23  C13  180.00   0.0  0
 8CU  CONST_57  O26  C24  N23  C13    0.00   0.0  0
 8CU  Var_01    H9   C22  O21  C18  179.93  30.0  3
 8CU  Var_02    H13  C25  C24  N23   58.26  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
 8CU  plan-1  C04  0.020
 8CU  plan-1  C10  0.020
 8CU  plan-1  O12  0.020
 8CU  plan-1  C13  0.020
 8CU  plan-1  N11  0.020
 8CU  plan-1  C14  0.020
 8CU  plan-1  C15  0.020
 8CU  plan-1  N23  0.020
 8CU  plan-2  C01  0.020
 8CU  plan-2  C02  0.020
 8CU  plan-2  C03  0.020
 8CU  plan-2  C04  0.020
 8CU  plan-2  C05  0.020
 8CU  plan-2  C06  0.020
 8CU  plan-2  C10  0.020
 8CU  plan-2  O07  0.020
 8CU  plan-2  O08  0.020
 8CU  plan-2  BR1  0.020
 8CU  plan-2  H1   0.020
 8CU  plan-2  H2   0.020
 8CU  plan-3  C14  0.020
 8CU  plan-3  C15  0.020
 8CU  plan-3  C16  0.020
 8CU  plan-3  C17  0.020
 8CU  plan-3  C18  0.020
 8CU  plan-3  C19  0.020
 8CU  plan-3  C20  0.020
 8CU  plan-3  O21  0.020
 8CU  plan-3  H5   0.020
 8CU  plan-3  H6   0.020
 8CU  plan-3  H7   0.020
 8CU  plan-3  H8   0.020
 8CU  plan-4  C13  0.020
 8CU  plan-4  N23  0.020
 8CU  plan-4  C24  0.020
 8CU  plan-4  C25  0.020
 8CU  plan-4  O26  0.020
 8CU  plan-4  H12  0.020

