# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Tue Mar 31 01:59:03 2020
#   Inital geometry file: a 84 line input string
#   Ligand name: N-{[3-(2-chlorophenyl)-5-methyl-1,2-oxazol-4-yl]carbonyl}glycine
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: Cc1onc(c2ccccc2Cl)c1C(=O)NCC(O)=O
#
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
 1U3  1U3  N-{[3-(2-chlorophenyl)-5-methyl-1,2-oxazol-4-yl]carbonyl}glycine  ligand  30  20  .  2021-08-03  2021-08-03  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_1U3
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
 1U3  C01  C   CH3    0  -0.758   0.7146   4.3053   0.4463
 1U3  C02  C   CR5    0   0.451  -0.0812   3.0584   0.5016
 1U3  C03  C   CR5    0  -0.309   0.2105   1.7481   0.2675
 1U3  C04  C   CR5    0   0.270  -1.0156   1.0805   0.5449
 1U3  N05  N   N      0  -0.157  -1.9353   1.9246   0.9117
 1U3  O06  O   O      0  -0.332  -1.3503   3.1528   0.8913
 1U3  C07  C   CR6    0   0.080  -1.3343  -0.3543   0.4898
 1U3  C08  C   CR16   0  -0.281  -1.7775  -1.0018   1.6408
 1U3  C09  C   CR16   0  -0.230  -2.0864  -2.3525   1.6241
 1U3  C10  C   CR16   0  -0.259  -1.9555  -3.0740   0.4473
 1U3  C11  C   CR16   0  -0.190  -1.5239  -2.4477  -0.7125
 1U3  C12  C   CR6    0  -0.088  -1.2190  -1.0977  -0.6834
 1U3  CL1  CL  CL     0  -0.113  -0.7056  -0.3296  -2.1470
 1U3  C14  C   C      0   0.469   1.5176   1.2112  -0.1710
 1U3  O15  O   O      0  -0.500   2.2863   1.8951  -0.8411
 1U3  N16  N   NH1    0  -0.641   1.7917  -0.0314   0.2221
 1U3  C17  C   CH2    0  -0.414   2.9699  -0.7592  -0.1674
 1U3  C18  C   C      0   0.398   2.9462  -2.1749   0.4456
 1U3  O19  O   O      0  -0.584   1.9851  -2.4494   1.1875
 1U3  O20  O   OC    -1  -0.613   3.9039  -2.9049   0.1356
 1U3  H1   H   HCH3   0   0.270   0.0699   5.1811   0.4120
 1U3  H2   H   HCH3   0   0.275   1.3520   4.3881   1.3282
 1U3  H3   H   HCH3   0   0.275   1.3589   4.3031  -0.4281
 1U3  H4   H   HCR6   0   0.269  -1.8686  -0.4357   2.5585
 1U3  H5   H   HCR6   0   0.269  -2.4247  -2.8381   2.5290
 1U3  H6   H   HCR6   0   0.273  -2.1902  -4.1297   0.4234
 1U3  H7   H   HCR6   0   0.284  -1.4293  -3.0063  -1.6335
 1U3  H8   H   HNH1   0   0.404   1.1609  -0.5660   0.8063
 1U3  H9   H   HCH2   0   0.240   3.0363  -0.8389  -1.2567
 1U3  H10  H   HCH2   0   0.242   3.8774  -0.2445   0.1634

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
 1U3  C10  C11  aromatic  1.387  0.020  1.387
 1U3  C10  C09  aromatic  1.387  0.020  1.387
 1U3  C11  C12  aromatic  1.384  0.020  1.384
 1U3  C09  C08  aromatic  1.386  0.020  1.386
 1U3  C12  CL1  single    1.731  0.020  1.731
 1U3  C12  C07  aromatic  1.394  0.020  1.394
 1U3  O19  C18  deloc     1.245  0.020  1.245
 1U3  C08  C07  aromatic  1.393  0.020  1.393
 1U3  C07  C04  single    1.471  0.020  1.471
 1U3  O20  C18  deloc     1.243  0.020  1.243
 1U3  C18  C17  single    1.543  0.020  1.543
 1U3  C04  N05  aromatic  1.301  0.020  1.301
 1U3  C04  C03  aromatic  1.423  0.020  1.423
 1U3  N05  O06  aromatic  1.361  0.020  1.361
 1U3  N16  C17  single    1.439  0.020  1.439
 1U3  N16  C14  single    1.332  0.020  1.332
 1U3  C03  C14  single    1.480  0.020  1.480
 1U3  C03  C02  aromatic  1.363  0.020  1.363
 1U3  C14  O15  double    1.228  0.020  1.228
 1U3  O06  C02  aromatic  1.331  0.020  1.331
 1U3  C02  C01  single    1.480  0.020  1.480
 1U3  C01  H1   single    0.970  0.020  1.090
 1U3  C01  H2   single    0.970  0.020  1.090
 1U3  C01  H3   single    0.970  0.020  1.090
 1U3  C08  H4   single    0.930  0.020  1.080
 1U3  C09  H5   single    0.930  0.020  1.080
 1U3  C10  H6   single    0.930  0.020  1.080
 1U3  C11  H7   single    0.930  0.020  1.080
 1U3  N16  H8   single    0.860  0.020  1.020
 1U3  C17  H9   single    0.970  0.020  1.090
 1U3  C17  H10  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
 1U3  H3   C01  H2   107.71  3.000
 1U3  H3   C01  H1   109.13  3.000
 1U3  H2   C01  H1   108.09  3.000
 1U3  H3   C01  C02  110.32  3.000
 1U3  H2   C01  C02  110.35  3.000
 1U3  H1   C01  C02  111.14  3.000
 1U3  O06  C02  C03  108.82  3.000
 1U3  O06  C02  C01  117.63  3.000
 1U3  C03  C02  C01  133.51  3.000
 1U3  C14  C03  C04  130.43  3.000
 1U3  C14  C03  C02  126.09  3.000
 1U3  C04  C03  C02  103.48  3.000
 1U3  C07  C04  N05  119.36  3.000
 1U3  N05  C04  C03  111.07  3.000
 1U3  C07  C04  C03  129.56  3.000
 1U3  O06  N05  C04  106.11  3.000
 1U3  N05  O06  C02  110.51  3.000
 1U3  C12  C07  C08  118.29  3.000
 1U3  C08  C07  C04  119.44  3.000
 1U3  C12  C07  C04  122.27  3.000
 1U3  H4   C08  C09  120.09  3.000
 1U3  H4   C08  C07  118.97  3.000
 1U3  C09  C08  C07  120.94  3.000
 1U3  H5   C09  C10  120.40  3.000
 1U3  H5   C09  C08  119.83  3.000
 1U3  C10  C09  C08  119.76  3.000
 1U3  H6   C10  C11  119.33  3.000
 1U3  H6   C10  C09  120.40  3.000
 1U3  C11  C10  C09  120.27  3.000
 1U3  H7   C11  C12  120.16  3.000
 1U3  H7   C11  C10  120.41  3.000
 1U3  C12  C11  C10  119.43  3.000
 1U3  CL1  C12  C11  118.71  3.000
 1U3  CL1  C12  C07  119.98  3.000
 1U3  C11  C12  C07  121.30  3.000
 1U3  N16  C14  O15  123.50  3.000
 1U3  O15  C14  C03  120.84  3.000
 1U3  N16  C14  C03  115.65  3.000
 1U3  H8   N16  C17  113.54  3.000
 1U3  H8   N16  C14  122.32  3.000
 1U3  C17  N16  C14  124.10  3.000
 1U3  H10  C17  H9   106.55  3.000
 1U3  H10  C17  C18  108.91  3.000
 1U3  H9   C17  C18  109.24  3.000
 1U3  H10  C17  N16  111.06  3.000
 1U3  H9   C17  N16  110.86  3.000
 1U3  C18  C17  N16  110.12  3.000
 1U3  O20  C18  O19  127.86  3.000
 1U3  O20  C18  C17  115.33  3.000
 1U3  O19  C18  C17  116.81  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
 1U3  CONST_01  C07  C04  C03  C02   180.00   0.0  0
 1U3  CONST_02  N05  C04  C03  C02     0.00   0.0  0
 1U3  CONST_03  C04  N05  O06  C02     0.00   0.0  0
 1U3  CONST_06  O06  N05  C04  C03     0.00   0.0  0
 1U3  CONST_07  N05  O06  C02  C03     0.00   0.0  0
 1U3  CONST_08  C11  C12  C07  C04   180.00   0.0  0
 1U3  CONST_09  C09  C08  C07  C04   180.00   0.0  0
 1U3  CONST_10  O06  C02  C03  C04     0.00   0.0  0
 1U3  CONST_13  C07  C04  N05  O06   180.00   0.0  0
 1U3  CONST_14  C10  C11  C12  C07     0.00   0.0  0
 1U3  CONST_15  C10  C09  C08  C07     0.00   0.0  0
 1U3  CONST_16  C11  C10  C09  C08     0.00   0.0  0
 1U3  CONST_17  C11  C12  C07  C08     0.00   0.0  0
 1U3  CONST_18  C12  C11  C10  C09     0.00   0.0  0
 1U3  CONST_19  C12  C07  C08  C09     0.00   0.0  0
 1U3  CONST_20  C04  C03  C02  C01   180.00   0.0  0
 1U3  CONST_21  N05  O06  C02  C01   180.00   0.0  0
 1U3  CONST_22  CL1  C12  C07  C04     0.00   0.0  0
 1U3  CONST_23  C14  C03  C04  N05   180.00   0.0  0
 1U3  CONST_24  C14  C03  C02  O06   180.00   0.0  0
 1U3  CONST_25  C14  C03  C04  C07     0.00   0.0  0
 1U3  CONST_26  CL1  C12  C07  C08   180.00   0.0  0
 1U3  CONST_27  CL1  C12  C11  C10   180.00   0.0  0
 1U3  CONST_28  H4   C08  C07  C04     0.00   0.0  0
 1U3  CONST_29  H7   C11  C12  C07   180.00   0.0  0
 1U3  CONST_30  H5   C09  C08  C07   180.00   0.0  0
 1U3  CONST_31  H6   C10  C09  C08   180.00   0.0  0
 1U3  CONST_32  C17  N16  C14  C03   180.00   0.0  0
 1U3  CONST_33  H8   N16  C14  C03     0.00   0.0  0
 1U3  CONST_34  C17  N16  C14  O15     0.00   0.0  0
 1U3  Var_01    N16  C14  C03  C02   150.74  30.0  2
 1U3  Var_02    H1   C01  C02  C03   163.07  30.0  2
 1U3  Var_03    C18  C17  N16  C14  -178.76  30.0  3
 1U3  Var_04    O19  C18  C17  N16    -2.37  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
 1U3  plan-1  C01  0.020
 1U3  plan-1  C02  0.020
 1U3  plan-1  C03  0.020
 1U3  plan-1  C04  0.020
 1U3  plan-1  N05  0.020
 1U3  plan-1  O06  0.020
 1U3  plan-1  C07  0.020
 1U3  plan-1  C14  0.020
 1U3  plan-2  C04  0.020
 1U3  plan-2  C07  0.020
 1U3  plan-2  C08  0.020
 1U3  plan-2  C09  0.020
 1U3  plan-2  C10  0.020
 1U3  plan-2  C11  0.020
 1U3  plan-2  C12  0.020
 1U3  plan-2  CL1  0.020
 1U3  plan-2  H4   0.020
 1U3  plan-2  H5   0.020
 1U3  plan-2  H6   0.020
 1U3  plan-2  H7   0.020
 1U3  plan-3  C03  0.020
 1U3  plan-3  C14  0.020
 1U3  plan-3  O15  0.020
 1U3  plan-3  N16  0.020
 1U3  plan-3  C17  0.020
 1U3  plan-3  H8   0.020
 1U3  plan-4  C17  0.020
 1U3  plan-4  C18  0.020
 1U3  plan-4  O19  0.020
 1U3  plan-4  O20  0.020

