# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Sun Apr 26 19:42:40 2020
#   Inital geometry file: a 92 line input string
#   Ligand name: (1R)-1-[3-(3,5-dimethyl-1,2-oxazol-4-yl)-5-ethoxyphenyl]ethanol
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CCOc1cc(cc(c1)c2c(C)onc2C)[C@@H](C)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
 ODR  ODR  (1R)-1-[3-(3,5-dimethyl-1,2-oxazol-4-yl)-5-ethoxyphenyl]ethanol  ligand  38  19  .  2021-08-17  2021-08-17  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as OK
;

data_comp_ODR
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
 ODR  CAA   C  CH3   0  -0.682   2.5227   4.6328  -0.2167
 ODR  CAB   C  CH2   0  -0.190   1.5067   3.5163  -0.1946
 ODR  OAC   O  O2    0  -0.474   2.2092   2.2829  -0.1270
 ODR  CAD   C  CR6   0   0.435   1.5120   1.1343  -0.0475
 ODR  CAE   C  CR16  0  -0.417   2.2700  -0.0336   0.0553
 ODR  CAF   C  CR6   0   0.137   1.6444  -1.2655   0.1471
 ODR  CAG   C  CR16  0  -0.423   0.2539  -1.3323   0.1437
 ODR  CAH   C  CR6   0   0.113  -0.5113  -0.1771   0.0255
 ODR  CAI   C  CR16  0  -0.477   0.1231   1.0637  -0.0712
 ODR  CAJ   C  CR5   0  -0.184  -1.9730  -0.2597   0.0088
 ODR  CAK   C  CR5   0   0.248  -2.9174   0.5540   0.7055
 ODR  CAL   C  CH3   0  -0.754  -2.6586   1.7094   1.6054
 ODR  NAM   N  N     0  -0.181  -4.1333   0.1548   0.4746
 ODR  OAN   O  O     0  -0.344  -4.0364  -0.9085  -0.3756
 ODR  CAO   C  CR5   0   0.419  -2.7553  -1.1582  -0.6502
 ODR  CAP   C  CH3   0  -0.766  -2.4558  -2.2821  -1.5663
 ODR  CAQ   C  CH1   0  -0.007   2.4451  -2.5424   0.2099
 ODR  OAR   O  OH1   0  -0.667   3.6160  -2.2991   0.9575
 ODR  CAS   C  CH3   0  -0.688   2.7644  -3.0382  -1.1970
 ODR  HAA   H  HCH3  0   0.235   3.1367   4.6291   0.6838
 ODR  HAAA  H  HCH3  0   0.236   3.1760   4.5602  -1.0861
 ODR  HAAB  H  HCH3  0   0.238   2.0060   5.5907  -0.2653
 ODR  HAB   H  HCH2  0   0.222   0.8432   3.6204   0.6707
 ODR  HABA  H  HCH2  0   0.225   0.8830   3.5480  -1.0942
 ODR  HAE   H  HCR6  0   0.256   3.3500   0.0431   0.0649
 ODR  HAG   H  HCR6  0   0.249  -0.2347  -2.2920   0.2642
 ODR  HAI   H  HCR6  0   0.269  -0.4790   1.9553  -0.1793
 ODR  HAL   H  HCH3  0   0.260  -2.4061   2.6032   1.0338
 ODR  HALA  H  HCH3  0   0.266  -3.5395   1.9358   2.2033
 ODR  HALB  H  HCH3  0   0.259  -1.8258   1.5034   2.2769
 ODR  HAP   H  HCH3  0   0.273  -2.4849  -3.2393  -1.0426
 ODR  HAPA  H  HCH3  0   0.275  -3.1764  -2.3266  -2.3824
 ODR  HAPB  H  HCH3  0   0.265  -1.4608  -2.1657  -1.9905
 ODR  HAQ   H  HCH1  0   0.219   1.8257  -3.3036   0.7049
 ODR  HOAR  H  HOH1  0   0.454   4.1610  -3.0920   0.9294
 ODR  HAS   H  HCH3  0   0.232   3.3550  -2.3028  -1.7459
 ODR  HASA  H  HCH3  0   0.237   3.3251  -3.9750  -1.1608
 ODR  HASB  H  HCH3  0   0.234   1.8490  -3.2276  -1.7581

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
 ODR  CAB  CAA   single    1.510  0.020  1.510
 ODR  CAA  HAA   single    0.970  0.020  1.090
 ODR  CAA  HAAA  single    0.970  0.020  1.090
 ODR  CAA  HAAB  single    0.970  0.020  1.090
 ODR  OAC  CAB   single    1.421  0.020  1.421
 ODR  CAB  HAB   single    0.970  0.020  1.090
 ODR  CAB  HABA  single    0.970  0.020  1.090
 ODR  CAD  OAC   single    1.346  0.020  1.346
 ODR  CAE  CAD   aromatic  1.396  0.020  1.396
 ODR  CAD  CAI   aromatic  1.391  0.020  1.391
 ODR  CAF  CAE   aromatic  1.385  0.020  1.385
 ODR  CAE  HAE   single    0.930  0.020  1.080
 ODR  CAQ  CAF   single    1.508  0.020  1.508
 ODR  CAF  CAG   aromatic  1.392  0.020  1.392
 ODR  CAG  CAH   aromatic  1.391  0.020  1.391
 ODR  CAG  HAG   single    0.930  0.020  1.080
 ODR  CAH  CAJ   single    1.464  0.020  1.464
 ODR  CAH  CAI   aromatic  1.397  0.020  1.397
 ODR  CAI  HAI   single    0.930  0.020  1.080
 ODR  CAO  CAJ   aromatic  1.361  0.020  1.361
 ODR  CAJ  CAK   aromatic  1.428  0.020  1.428
 ODR  CAK  NAM   aromatic  1.300  0.020  1.300
 ODR  CAK  CAL   single    1.487  0.020  1.487
 ODR  CAL  HAL   single    0.970  0.020  1.090
 ODR  CAL  HALA  single    0.970  0.020  1.090
 ODR  CAL  HALB  single    0.970  0.020  1.090
 ODR  OAN  NAM   aromatic  1.365  0.020  1.365
 ODR  CAO  OAN   aromatic  1.334  0.020  1.334
 ODR  CAP  CAO   single    1.481  0.020  1.481
 ODR  CAP  HAP   single    0.970  0.020  1.090
 ODR  CAP  HAPA  single    0.970  0.020  1.090
 ODR  CAP  HAPB  single    0.970  0.020  1.090
 ODR  OAR  CAQ   single    1.410  0.020  1.410
 ODR  CAS  CAQ   single    1.526  0.020  1.526
 ODR  CAQ  HAQ   single    0.970  0.020  1.090
 ODR  OAR  HOAR  single    0.850  0.020  0.980
 ODR  CAS  HAS   single    0.970  0.020  1.090
 ODR  CAS  HASA  single    0.970  0.020  1.090
 ODR  CAS  HASB  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
 ODR  HAAB  CAA  HAAA  107.90  3.000
 ODR  HAAB  CAA  HAA   107.88  3.000
 ODR  HAAA  CAA  HAA   108.74  3.000
 ODR  HAAB  CAA  CAB   109.37  3.000
 ODR  HAAA  CAA  CAB   111.45  3.000
 ODR  HAA   CAA  CAB   111.38  3.000
 ODR  HABA  CAB  HAB   107.53  3.000
 ODR  HABA  CAB  OAC   110.23  3.000
 ODR  HAB   CAB  OAC   110.14  3.000
 ODR  HABA  CAB  CAA   110.48  3.000
 ODR  HAB   CAB  CAA   110.42  3.000
 ODR  OAC   CAB  CAA   108.05  3.000
 ODR  CAD   OAC  CAB   119.17  3.000
 ODR  CAI   CAD  CAE   120.06  3.000
 ODR  CAI   CAD  OAC   124.03  3.000
 ODR  CAE   CAD  OAC   115.91  3.000
 ODR  HAE   CAE  CAF   120.87  3.000
 ODR  HAE   CAE  CAD   118.87  3.000
 ODR  CAF   CAE  CAD   120.26  3.000
 ODR  CAQ   CAF  CAG   119.32  3.000
 ODR  CAG   CAF  CAE   119.59  3.000
 ODR  CAQ   CAF  CAE   121.06  3.000
 ODR  HAG   CAG  CAH   119.80  3.000
 ODR  HAG   CAG  CAF   119.51  3.000
 ODR  CAH   CAG  CAF   120.66  3.000
 ODR  CAJ   CAH  CAI   120.18  3.000
 ODR  CAI   CAH  CAG   119.59  3.000
 ODR  CAJ   CAH  CAG   120.23  3.000
 ODR  HAI   CAI  CAH   119.11  3.000
 ODR  HAI   CAI  CAD   121.05  3.000
 ODR  CAH   CAI  CAD   119.83  3.000
 ODR  CAO   CAJ  CAK   103.42  3.000
 ODR  CAK   CAJ  CAH   128.50  3.000
 ODR  CAO   CAJ  CAH   128.06  3.000
 ODR  NAM   CAK  CAL   120.58  3.000
 ODR  CAL   CAK  CAJ   128.52  3.000
 ODR  NAM   CAK  CAJ   110.90  3.000
 ODR  HALB  CAL  HALA  108.63  3.000
 ODR  HALB  CAL  HAL   107.52  3.000
 ODR  HALA  CAL  HAL   107.75  3.000
 ODR  HALB  CAL  CAK   111.05  3.000
 ODR  HALA  CAL  CAK   110.68  3.000
 ODR  HAL   CAL  CAK   111.09  3.000
 ODR  OAN   NAM  CAK   106.46  3.000
 ODR  CAO   OAN  NAM   110.02  3.000
 ODR  CAP   CAO  OAN   117.63  3.000
 ODR  CAP   CAO  CAJ   133.18  3.000
 ODR  OAN   CAO  CAJ   109.19  3.000
 ODR  HAPB  CAP  HAPA  108.50  3.000
 ODR  HAPB  CAP  HAP   107.77  3.000
 ODR  HAPA  CAP  HAP   107.81  3.000
 ODR  HAPB  CAP  CAO   110.18  3.000
 ODR  HAPA  CAP  CAO   111.14  3.000
 ODR  HAP   CAP  CAO   111.31  3.000
 ODR  HAQ   CAQ  CAS   107.94  3.000
 ODR  HAQ   CAQ  OAR   110.41  3.000
 ODR  CAS   CAQ  OAR   111.79  3.000
 ODR  HAQ   CAQ  CAF   107.81  3.000
 ODR  CAS   CAQ  CAF   110.35  3.000
 ODR  OAR   CAQ  CAF   108.47  3.000
 ODR  HOAR  OAR  CAQ   108.21  3.000
 ODR  HASB  CAS  HASA  107.40  3.000
 ODR  HASB  CAS  HAS   108.22  3.000
 ODR  HASA  CAS  HAS   108.46  3.000
 ODR  HASB  CAS  CAQ   110.82  3.000
 ODR  HASA  CAS  CAQ   110.83  3.000
 ODR  HAS   CAS  CAQ   110.98  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
 ODR  CONST_01  CAG  CAF  CAE  CAD     0.00   0.0  0
 ODR  CONST_02  CAG  CAH  CAI  CAD     0.00   0.0  0
 ODR  CONST_03  CAJ  CAH  CAI  CAD   180.00   0.0  0
 ODR  CONST_04  CAH  CAI  CAD  CAE     0.00   0.0  0
 ODR  CONST_05  CAH  CAG  CAF  CAE     0.00   0.0  0
 ODR  CONST_06  CAI  CAD  CAE  CAF     0.00   0.0  0
 ODR  CONST_07  CAJ  CAH  CAG  CAF   180.00   0.0  0
 ODR  CONST_08  CAI  CAH  CAG  CAF     0.00   0.0  0
 ODR  CONST_11  OAN  CAO  CAJ  CAH   180.00   0.0  0
 ODR  CONST_12  NAM  CAK  CAJ  CAH   180.00   0.0  0
 ODR  CONST_15  NAM  OAN  CAO  CAJ     0.00   0.0  0
 ODR  CONST_16  OAN  NAM  CAK  CAJ     0.00   0.0  0
 ODR  CONST_17  OAN  CAO  CAJ  CAK     0.00   0.0  0
 ODR  CONST_18  CAO  OAN  NAM  CAK     0.00   0.0  0
 ODR  CONST_19  CAO  CAJ  CAK  NAM     0.00   0.0  0
 ODR  CONST_20  CAF  CAE  CAD  OAC   180.00   0.0  0
 ODR  CONST_21  CAH  CAI  CAD  OAC   180.00   0.0  0
 ODR  CONST_22  CAQ  CAF  CAE  CAD   180.00   0.0  0
 ODR  CONST_23  CAQ  CAF  CAG  CAH   180.00   0.0  0
 ODR  CONST_24  CAP  CAO  CAJ  CAH     0.00   0.0  0
 ODR  CONST_25  CAL  CAK  CAJ  CAH     0.00   0.0  0
 ODR  CONST_26  CAP  CAO  CAJ  CAK   180.00   0.0  0
 ODR  CONST_27  CAO  CAJ  CAK  CAL   180.00   0.0  0
 ODR  CONST_28  OAN  NAM  CAK  CAL   180.00   0.0  0
 ODR  CONST_29  CAP  CAO  OAN  NAM   180.00   0.0  0
 ODR  CONST_30  HAI  CAI  CAD  CAE   180.00   0.0  0
 ODR  CONST_31  HAG  CAG  CAF  CAE   180.00   0.0  0
 ODR  CONST_32  HAE  CAE  CAF  CAG   180.00   0.0  0
 ODR  Var_01    CAE  CAD  OAC  CAB  -178.18  30.0  2
 ODR  Var_02    HAP  CAP  CAO  CAJ    99.59  30.0  2
 ODR  Var_03    HAL  CAL  CAK  CAJ    76.86  30.0  2
 ODR  Var_04    HAB  CAB  OAC  CAD    56.95  30.0  3
 ODR  Var_05    HAA  CAA  CAB  OAC   -60.67  30.0  3

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
 ODR  chir_01  CAQ  CAF  OAR  CAS  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
 ODR  plan-1  CAH  0.020
 ODR  plan-1  CAJ  0.020
 ODR  plan-1  CAK  0.020
 ODR  plan-1  CAL  0.020
 ODR  plan-1  NAM  0.020
 ODR  plan-1  OAN  0.020
 ODR  plan-1  CAO  0.020
 ODR  plan-1  CAP  0.020
 ODR  plan-2  OAC  0.020
 ODR  plan-2  CAD  0.020
 ODR  plan-2  CAE  0.020
 ODR  plan-2  CAF  0.020
 ODR  plan-2  CAG  0.020
 ODR  plan-2  CAH  0.020
 ODR  plan-2  CAI  0.020
 ODR  plan-2  CAJ  0.020
 ODR  plan-2  CAQ  0.020
 ODR  plan-2  HAE  0.020
 ODR  plan-2  HAG  0.020
 ODR  plan-2  HAI  0.020

