# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Tue May 12 11:40:55 2020
#   Inital geometry file: a 87 line input string
#   Ligand name: 3-(3,5-dimethyl-1,2-oxazol-4-yl)-5-ethoxybenzoic acid
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CCOc1cc(cc(c1)c2c(C)onc2C)C(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
 KRG  KRG  '3-(3,5-dimethyl-1,2-oxazol-4-yl)-5-ethoxybenzoic acid'  ligand  34  19  .  2022-11-17  2022-11-17
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as OK (reasonable std)
;

data_comp_KRG
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
 KRG  CAA   C  CH3   0  -0.657   4.3073   3.4050   0.1212
 KRG  CAB   C  CH2   0  -0.178   3.7542   2.0008   0.1240
 KRG  OAC   O  O2    0  -0.466   2.3358   2.0869   0.1223
 KRG  CAD   C  CR6   0   0.463   1.6086   0.9608   0.0948
 KRG  CAE   C  CR16  0  -0.411   2.1446  -0.3224   0.0970
 KRG  CAF   C  CR6   0  -0.041   1.2837  -1.4191   0.0735
 KRG  CAG   C  CR16  0  -0.372  -0.0916  -1.2456   0.0392
 KRG  CAH   C  CR6   0   0.105  -0.6353   0.0392   0.0405
 KRG  CAI   C  CR16  0  -0.418   0.2235   1.1307   0.0782
 KRG  CAJ   C  CR5   0  -0.182  -2.0842   0.2374   0.0021
 KRG  CAK   C  CR5   0   0.250  -3.0933  -0.4442   0.7502
 KRG  CAL   C  CH3   0  -0.735  -2.9320  -1.5288   1.7555
 KRG  NAM   N  N     0  -0.130  -4.2722   0.0211   0.4681
 KRG  OAN   O  O     0  -0.326  -4.0903   0.9956  -0.4635
 KRG  CAO   C  CR5   0   0.423  -2.7958   1.1291  -0.7395
 KRG  CAP   C  CH3   0  -0.753  -2.4122   2.1450  -1.7477
 KRG  CAQ   C  C     0   0.531   1.7982  -2.8145   0.0807
 KRG  OAR   O  OH1   0  -0.588   3.1286  -2.8791   0.1102
 KRG  OAS   O  O     0  -0.392   1.0961  -3.7904   0.0635
 KRG  HAA   H  HCH3  0   0.229   3.9877   3.9553  -0.7630
 KRG  HAAA  H  HCH3  0   0.231   3.9970   3.9573   1.0074
 KRG  HAAB  H  HCH3  0   0.231   5.3954   3.3639   0.1152
 KRG  HAB   H  HCH2  0   0.216   4.1007   1.4536  -0.7593
 KRG  HABA  H  HCH2  0   0.217   4.1004   1.4565   1.0092
 KRG  HAE   H  HCR6  0   0.279   3.2130  -0.4763   0.1231
 KRG  HAG   H  HCR6  0   0.253  -0.7366  -2.1123  -0.0032
 KRG  HAI   H  HCR6  0   0.243  -0.1733   2.1378   0.1186
 KRG  HAL   H  HCH3  0   0.241  -2.1306  -1.2984   2.4569
 KRG  HALA  H  HCH3  0   0.264  -3.8556  -1.6627   2.3147
 KRG  HALB  H  HCH3  0   0.247  -2.6881  -2.4802   1.2822
 KRG  HAP   H  HCH3  0   0.263  -3.1142   2.1532  -2.5811
 KRG  HAPA  H  HCH3  0   0.253  -2.3996   3.1491  -1.3197
 KRG  HAPB  H  HCH3  0   0.255  -1.4185   1.9367  -2.1385
 KRG  HOAR  H  HOH1  0   0.457   3.3909  -3.8089   0.1189

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
 KRG  CAB  CAA   single    1.509  0.020  1.509
 KRG  CAA  HAA   single    0.970  0.020  1.090
 KRG  CAA  HAAA  single    0.970  0.020  1.090
 KRG  CAA  HAAB  single    0.970  0.020  1.090
 KRG  CAB  OAC   single    1.421  0.020  1.421
 KRG  CAB  HAB   single    0.970  0.020  1.090
 KRG  CAB  HABA  single    0.970  0.020  1.090
 KRG  CAD  OAC   single    1.341  0.020  1.341
 KRG  CAE  CAD   aromatic  1.391  0.020  1.391
 KRG  CAD  CAI   aromatic  1.396  0.020  1.396
 KRG  CAF  CAE   aromatic  1.394  0.020  1.394
 KRG  CAE  HAE   single    0.930  0.020  1.080
 KRG  CAQ  CAF   single    1.487  0.020  1.487
 KRG  CAF  CAG   aromatic  1.387  0.020  1.387
 KRG  CAG  CAH   aromatic  1.395  0.020  1.395
 KRG  CAG  HAG   single    0.930  0.020  1.080
 KRG  CAH  CAI   aromatic  1.389  0.020  1.389
 KRG  CAH  CAJ   single    1.463  0.020  1.463
 KRG  CAI  HAI   single    0.930  0.020  1.080
 KRG  CAO  CAJ   aromatic  1.361  0.020  1.361
 KRG  CAJ  CAK   aromatic  1.429  0.020  1.429
 KRG  CAK  NAM   aromatic  1.298  0.020  1.298
 KRG  CAK  CAL   single    1.488  0.020  1.488
 KRG  CAL  HAL   single    0.970  0.020  1.090
 KRG  CAL  HALA  single    0.970  0.020  1.090
 KRG  CAL  HALB  single    0.970  0.020  1.090
 KRG  OAN  NAM   aromatic  1.360  0.020  1.360
 KRG  CAO  OAN   aromatic  1.330  0.020  1.330
 KRG  CAP  CAO   single    1.482  0.020  1.482
 KRG  CAP  HAP   single    0.970  0.020  1.090
 KRG  CAP  HAPA  single    0.970  0.020  1.090
 KRG  CAP  HAPB  single    0.970  0.020  1.090
 KRG  OAS  CAQ   double    1.202  0.020  1.202
 KRG  OAR  CAQ   single    1.332  0.020  1.332
 KRG  OAR  HOAR  single    0.850  0.020  0.980

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
 KRG  HAAB  CAA  HAAA  107.95  3.000
 KRG  HAAB  CAA  HAA   107.92  3.000
 KRG  HAAA  CAA  HAA   108.70  3.000
 KRG  HAAB  CAA  CAB   109.34  3.000
 KRG  HAAA  CAA  CAB   111.46  3.000
 KRG  HAA   CAA  CAB   111.35  3.000
 KRG  HABA  CAB  HAB   107.67  3.000
 KRG  HABA  CAB  OAC   110.27  3.000
 KRG  HAB   CAB  OAC   110.18  3.000
 KRG  HABA  CAB  CAA   110.37  3.000
 KRG  HAB   CAB  CAA   110.33  3.000
 KRG  OAC   CAB  CAA   108.03  3.000
 KRG  CAD   OAC  CAB   119.38  3.000
 KRG  CAI   CAD  CAE   119.66  3.000
 KRG  CAI   CAD  OAC   115.87  3.000
 KRG  CAE   CAD  OAC   124.47  3.000
 KRG  HAE   CAE  CAF   119.94  3.000
 KRG  HAE   CAE  CAD   120.86  3.000
 KRG  CAF   CAE  CAD   119.19  3.000
 KRG  CAQ   CAF  CAG   117.43  3.000
 KRG  CAG   CAF  CAE   120.95  3.000
 KRG  CAQ   CAF  CAE   121.62  3.000
 KRG  HAG   CAG  CAH   120.38  3.000
 KRG  HAG   CAG  CAF   119.49  3.000
 KRG  CAH   CAG  CAF   120.12  3.000
 KRG  CAJ   CAH  CAI   120.43  3.000
 KRG  CAJ   CAH  CAG   120.71  3.000
 KRG  CAI   CAH  CAG   118.86  3.000
 KRG  HAI   CAI  CAH   120.33  3.000
 KRG  HAI   CAI  CAD   118.44  3.000
 KRG  CAH   CAI  CAD   121.21  3.000
 KRG  CAO   CAJ  CAK   103.22  3.000
 KRG  CAK   CAJ  CAH   128.39  3.000
 KRG  CAO   CAJ  CAH   128.39  3.000
 KRG  NAM   CAK  CAL   120.44  3.000
 KRG  CAL   CAK  CAJ   128.68  3.000
 KRG  NAM   CAK  CAJ   110.88  3.000
 KRG  HALB  CAL  HALA  107.79  3.000
 KRG  HALB  CAL  HAL   107.42  3.000
 KRG  HALA  CAL  HAL   108.64  3.000
 KRG  HALB  CAL  CAK   111.54  3.000
 KRG  HALA  CAL  CAK   110.19  3.000
 KRG  HAL   CAL  CAK   111.14  3.000
 KRG  OAN   NAM  CAK   106.51  3.000
 KRG  CAO   OAN  NAM   110.13  3.000
 KRG  CAP   CAO  OAN   117.51  3.000
 KRG  CAP   CAO  CAJ   133.22  3.000
 KRG  OAN   CAO  CAJ   109.27  3.000
 KRG  HAPB  CAP  HAPA  107.84  3.000
 KRG  HAPB  CAP  HAP   108.37  3.000
 KRG  HAPA  CAP  HAP   107.48  3.000
 KRG  HAPB  CAP  CAO   110.47  3.000
 KRG  HAPA  CAP  CAO   111.52  3.000
 KRG  HAP   CAP  CAO   111.03  3.000
 KRG  OAS   CAQ  OAR   122.96  3.000
 KRG  OAR   CAQ  CAF   113.02  3.000
 KRG  OAS   CAQ  CAF   124.02  3.000
 KRG  HOAR  OAR  CAQ   108.54  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
 KRG  CONST_01  CAG   CAF  CAE  CAD    0.00   0.0  0
 KRG  CONST_02  CAG   CAH  CAI  CAD    0.00   0.0  0
 KRG  CONST_03  CAJ   CAH  CAI  CAD  180.00   0.0  0
 KRG  CONST_04  CAH   CAI  CAD  CAE    0.00   0.0  0
 KRG  CONST_05  CAH   CAG  CAF  CAE    0.00   0.0  0
 KRG  CONST_06  CAI   CAD  CAE  CAF    0.00   0.0  0
 KRG  CONST_07  CAI   CAH  CAG  CAF    0.00   0.0  0
 KRG  CONST_08  CAJ   CAH  CAG  CAF  180.00   0.0  0
 KRG  CONST_11  OAN   CAO  CAJ  CAH  180.00   0.0  0
 KRG  CONST_12  NAM   CAK  CAJ  CAH  180.00   0.0  0
 KRG  CONST_15  NAM   OAN  CAO  CAJ    0.00   0.0  0
 KRG  CONST_16  OAN   NAM  CAK  CAJ    0.00   0.0  0
 KRG  CONST_17  OAN   CAO  CAJ  CAK    0.00   0.0  0
 KRG  CONST_18  CAO   OAN  NAM  CAK    0.00   0.0  0
 KRG  CONST_19  CAO   CAJ  CAK  NAM    0.00   0.0  0
 KRG  CONST_20  CAF   CAE  CAD  OAC  180.00   0.0  0
 KRG  CONST_21  CAH   CAI  CAD  OAC  180.00   0.0  0
 KRG  CONST_22  CAQ   CAF  CAE  CAD  180.00   0.0  0
 KRG  CONST_23  CAQ   CAF  CAG  CAH  180.00   0.0  0
 KRG  CONST_24  CAP   CAO  CAJ  CAH    0.00   0.0  0
 KRG  CONST_25  CAL   CAK  CAJ  CAH    0.00   0.0  0
 KRG  CONST_26  CAP   CAO  CAJ  CAK  180.00   0.0  0
 KRG  CONST_27  CAO   CAJ  CAK  CAL  180.00   0.0  0
 KRG  CONST_28  OAN   NAM  CAK  CAL  180.00   0.0  0
 KRG  CONST_29  CAP   CAO  OAN  NAM  180.00   0.0  0
 KRG  CONST_30  HAI   CAI  CAD  CAE  180.00   0.0  0
 KRG  CONST_31  HAG   CAG  CAF  CAE  180.00   0.0  0
 KRG  CONST_32  HAE   CAE  CAF  CAG  180.00   0.0  0
 KRG  CONST_33  HOAR  OAR  CAQ  CAF  180.00   0.0  0
 KRG  Var_01    CAE   CAD  OAC  CAB    1.51  30.0  2
 KRG  Var_02    OAS   CAQ  CAF  CAE  179.87  30.0  2
 KRG  Var_03    HAP   CAP  CAO  CAJ  138.95  30.0  2
 KRG  Var_04    HAL   CAL  CAK  CAJ   45.70  30.0  2
 KRG  Var_05    HAB   CAB  OAC  CAD   57.96  30.0  1
 KRG  Var_06    HAA   CAA  CAB  OAC  -60.43  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
 KRG  plan-1  CAH   0.020
 KRG  plan-1  CAJ   0.020
 KRG  plan-1  CAK   0.020
 KRG  plan-1  CAL   0.020
 KRG  plan-1  NAM   0.020
 KRG  plan-1  OAN   0.020
 KRG  plan-1  CAO   0.020
 KRG  plan-1  CAP   0.020
 KRG  plan-2  OAC   0.020
 KRG  plan-2  CAD   0.020
 KRG  plan-2  CAE   0.020
 KRG  plan-2  CAF   0.020
 KRG  plan-2  CAG   0.020
 KRG  plan-2  CAH   0.020
 KRG  plan-2  CAI   0.020
 KRG  plan-2  CAJ   0.020
 KRG  plan-2  CAQ   0.020
 KRG  plan-2  HAE   0.020
 KRG  plan-2  HAG   0.020
 KRG  plan-2  HAI   0.020
 KRG  plan-3  CAF   0.020
 KRG  plan-3  CAQ   0.020
 KRG  plan-3  OAR   0.020
 KRG  plan-3  OAS   0.020
 KRG  plan-3  HOAR  0.020

