# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Fri May  8 15:32:47 2020
#   Inital geometry file: a 59 line input string
#   Ligand name: N-ethyl-N'-(5-methyl-1,2-oxazol-3-yl)urea
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CCNC(=O)Nc1cc(C)on1
#
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
 JGA  JGA  N-ethyl-N'-(5-methyl-1,2-oxazol-3-yl)urea  ligand  23  12  .  2021-08-12  2021-08-12  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as OK
;

data_comp_JGA
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
 JGA  C01   C  CH3   0  -0.704   5.0742   0.3026  -0.0220
 JGA  C02   C  CH2   0  -0.253   3.8359  -0.5735   0.0021
 JGA  N03   N  NH1   0  -0.679   2.6445   0.2516   0.0357
 JGA  C04   C  C     0   0.750   1.4083  -0.2792   0.0165
 JGA  O05   O  O     0  -0.518   1.1912  -1.4786  -0.0564
 JGA  N06   N  NH1   0  -0.774   0.3971   0.6590   0.0811
 JGA  C07   C  CR5   0   0.496  -0.9468   0.3845   0.0896
 JGA  C08   C  CR15  0  -0.522  -1.6357  -0.8549  -0.0164
 JGA  C09   C  CR5   0   0.440  -2.9390  -0.4920   0.0469
 JGA  O10   O  O     0  -0.343  -3.0317   0.8315   0.1783
 JGA  N11   N  N     0  -0.235  -1.7802   1.3850   0.2060
 JGA  C12   C  CH3   0  -0.748  -4.1943  -1.2738  -0.0047
 JGA  H012  H  HCH3  0   0.235   5.1268   0.9403   0.8616
 JGA  H013  H  HCH3  0   0.247   5.9686  -0.3180  -0.0369
 JGA  H011  H  HCH3  0   0.236   5.0942   0.9392  -0.9073
 JGA  H022  H  HCH2  0   0.235   3.8194  -1.2144  -0.8820
 JGA  H021  H  HCH2  0   0.233   3.8656  -1.2326   0.8737
 JGA  H031  H  HNH1  0   0.402   2.7640   1.2471   0.1329
 JGA  H061  H  HNH1  0   0.410   0.6387   1.6374   0.1444
 JGA  H081  H  HCR5  0   0.286  -1.2368  -1.8452  -0.1274
 JGA  H123  H  HCH3  0   0.269  -4.7694  -1.1628   0.9154
 JGA  H121  H  HCH3  0   0.269  -4.8277  -0.9502  -0.8314
 JGA  H122  H  HCH3  0   0.268  -3.9682  -2.3287  -0.1385

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
 JGA  C02  N03   single    1.450  0.020  1.450
 JGA  C02  C01   single    1.517  0.020  1.517
 JGA  N03  C04   single    1.345  0.020  1.345
 JGA  C04  O05   double    1.221  0.020  1.221
 JGA  C04  N06   single    1.381  0.020  1.381
 JGA  N06  C07   single    1.372  0.020  1.372
 JGA  C07  N11   aromatic  1.307  0.020  1.307
 JGA  C07  C08   aromatic  1.422  0.020  1.422
 JGA  N11  O10   aromatic  1.369  0.020  1.369
 JGA  C08  C09   aromatic  1.354  0.020  1.354
 JGA  O10  C09   aromatic  1.333  0.020  1.333
 JGA  C09  C12   single    1.480  0.020  1.480
 JGA  C01  H012  single    0.970  0.020  1.090
 JGA  C01  H013  single    0.970  0.020  1.090
 JGA  C01  H011  single    0.970  0.020  1.090
 JGA  C02  H022  single    0.970  0.020  1.090
 JGA  C02  H021  single    0.970  0.020  1.090
 JGA  N03  H031  single    0.860  0.020  1.020
 JGA  N06  H061  single    0.860  0.020  1.020
 JGA  C08  H081  single    0.930  0.020  1.080
 JGA  C12  H123  single    0.970  0.020  1.090
 JGA  C12  H121  single    0.970  0.020  1.090
 JGA  C12  H122  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
 JGA  H011  C01  H013  107.85  3.000
 JGA  H011  C01  H012  108.39  3.000
 JGA  H013  C01  H012  107.74  3.000
 JGA  H011  C01  C02   111.40  3.000
 JGA  H013  C01  C02   109.97  3.000
 JGA  H012  C01  C02   111.35  3.000
 JGA  H021  C02  H022  106.98  3.000
 JGA  H021  C02  N03   110.31  3.000
 JGA  H022  C02  N03   109.90  3.000
 JGA  H021  C02  C01   109.80  3.000
 JGA  H022  C02  C01   109.78  3.000
 JGA  N03   C02  C01   110.03  3.000
 JGA  H031  N03  C04   120.02  3.000
 JGA  H031  N03  C02   117.85  3.000
 JGA  C04   N03  C02   122.02  3.000
 JGA  N06   C04  O05   122.68  3.000
 JGA  N06   C04  N03   113.83  3.000
 JGA  O05   C04  N03   123.49  3.000
 JGA  H061  N06  C07   115.33  3.000
 JGA  H061  N06  C04   119.08  3.000
 JGA  C07   N06  C04   125.57  3.000
 JGA  N11   C07  C08   111.40  3.000
 JGA  C08   C07  N06   130.44  3.000
 JGA  N11   C07  N06   118.16  3.000
 JGA  H081  C08  C09   127.56  3.000
 JGA  H081  C08  C07   129.19  3.000
 JGA  C09   C08  C07   103.25  3.000
 JGA  C12   C09  O10   117.96  3.000
 JGA  C12   C09  C08   132.31  3.000
 JGA  O10   C09  C08   109.72  3.000
 JGA  N11   O10  C09   109.87  3.000
 JGA  O10   N11  C07   105.76  3.000
 JGA  H122  C12  H121  108.39  3.000
 JGA  H122  C12  H123  108.19  3.000
 JGA  H121  C12  H123  107.64  3.000
 JGA  H122  C12  C09   109.91  3.000
 JGA  H121  C12  C09   111.24  3.000
 JGA  H123  C12  C09   111.35  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
 JGA  CONST_01  C09   O10  N11  C07    0.00   0.0  0
 JGA  CONST_02  O10   C09  C08  C07    0.00   0.0  0
 JGA  CONST_03  O10   N11  C07  C08    0.00   0.0  0
 JGA  CONST_04  N11   O10  C09  C08    0.00   0.0  0
 JGA  CONST_05  N11   C07  C08  C09    0.00   0.0  0
 JGA  CONST_06  O10   N11  C07  N06  180.00   0.0  0
 JGA  CONST_07  C09   C08  C07  N06  180.00   0.0  0
 JGA  CONST_08  C12   C09  C08  C07  180.00   0.0  0
 JGA  CONST_09  C12   C09  O10  N11  180.00   0.0  0
 JGA  CONST_10  H081  C08  C09  O10  180.00   0.0  0
 JGA  CONST_11  N11   C07  N06  C04  180.00   0.0  0
 JGA  CONST_12  C08   C07  N06  C04    0.00   0.0  0
 JGA  CONST_13  H061  N06  C07  C08  180.00   0.0  0
 JGA  CONST_14  C07   N06  C04  O05    0.00   0.0  0
 JGA  CONST_15  C07   N06  C04  N03  180.00   0.0  0
 JGA  CONST_16  O05   C04  N03  C02    0.00   0.0  0
 JGA  CONST_17  N06   C04  N03  C02  180.00   0.0  0
 JGA  CONST_18  H031  N03  C04  O05  180.00   0.0  0
 JGA  Var_01    H123  C12  C09  C08  118.54  30.0  2
 JGA  Var_02    C04   N03  C02  C01  177.72  30.0  3
 JGA  Var_03    H012  C01  C02  N03   60.08  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
 JGA  plan-1  N06   0.020
 JGA  plan-1  C07   0.020
 JGA  plan-1  C08   0.020
 JGA  plan-1  C09   0.020
 JGA  plan-1  O10   0.020
 JGA  plan-1  N11   0.020
 JGA  plan-1  C12   0.020
 JGA  plan-1  H081  0.020
 JGA  plan-2  C02   0.020
 JGA  plan-2  N03   0.020
 JGA  plan-2  C04   0.020
 JGA  plan-2  O05   0.020
 JGA  plan-2  N06   0.020
 JGA  plan-2  C07   0.020
 JGA  plan-2  H031  0.020
 JGA  plan-2  H061  0.020

