# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Fri May  8 09:55:43 2020
#   Inital geometry file: a 103 line input string
#   Ligand name: (4S)-6-(3,5-dimethyl-1,2-oxazol-4-yl)-4-(2-hydroxyethoxy)-3-methyl-3,4-dihydroquinazolin-2(1H)-one
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CN1[C@@H](OCCO)c2cc(ccc2NC1=O)c3c(C)onc3C
#
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
 WDR  WDR  (4S)-6-(3,5-dimethyl-1,2-oxazol-4-yl)-4-(2-hydroxyethoxy)-3-methyl-3,4-dihydroquinazolin-2(1H)-one  ligand  42  23  .  2021-08-24  2021-08-24  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as OK
;

data_comp_WDR
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
 WDR  CAA   C  CR6   0   0.672  -3.2335   1.4713  -0.2879
 WDR  NAB   N  NR16  0  -0.764  -2.1772   1.7210  -1.1219
 WDR  CAC   C  CR66  0   0.365  -0.8732   1.3616  -0.8581
 WDR  CAD   C  CR66  0   0.025  -0.6179   0.5103   0.2090
 WDR  CAE   C  CR16  0   0.134  -1.7609  -0.0537   1.0014
 WDR  CAF   C  CR16  0  -0.363   0.6866   0.1336   0.4892
 WDR  CAG   C  CR6   0   0.049   1.7543   0.5940  -0.2755
 WDR  CAH   C  CR5   0  -0.175   3.1299   0.1941   0.0231
 WDR  CAI   C  CR5   0   0.417   4.0859  -0.2460  -0.8389
 WDR  OAJ   O  O     0  -0.345   5.2145  -0.4737  -0.1642
 WDR  CAK   C  CH3   0  -0.765   4.0870  -0.5037  -2.2969
 WDR  CAL   C  CR5   0   0.247   3.7994   0.2042   1.2837
 WDR  NAM   N  N     0  -0.182   5.0325  -0.1896   1.1586
 WDR  CAN   C  CH3   0  -0.750   3.2573   0.6142   2.6063
 WDR  CAO   C  CR16  0  -0.309   0.1801   1.8303  -1.6411
 WDR  CAP   C  CR16  0  -0.320   1.4742   1.4498  -1.3452
 WDR  NAQ   N  NR6   0  -0.510  -2.9575   0.7351   0.8256
 WDR  CAR   C  CH3   0  -0.512  -4.0672   0.4088   1.7043
 WDR  OAS   O  O     0  -0.513  -4.3451   1.9142  -0.5334
 WDR  OAT   O  O2    0  -0.471  -1.9786  -1.4177   0.7410
 WDR  CAU   C  CH2   0  -0.184  -2.3010  -1.7584  -0.5919
 WDR  CAV   C  CH2   0  -0.180  -2.5887  -3.2363  -0.6626
 WDR  OAW   O  OH1   0  -0.668  -3.7494  -3.5224   0.0819
 WDR  HNAB  H  HNR6  0   0.414  -2.3712   2.3137  -1.9148
 WDR  HAE   H  HCR6  0   0.272  -1.5083  -0.0320   2.0646
 WDR  HAF   H  HCR6  0   0.254   0.8651  -0.5536   1.3079
 WDR  HAK   H  HCH3  0   0.272   4.4893   0.3465  -2.8508
 WDR  HAKA  H  HCH3  0   0.274   4.6907  -1.3768  -2.5425
 WDR  HAKB  H  HCH3  0   0.265   3.0717  -0.6793  -2.6475
 WDR  HAN   H  HCH3  0   0.260   2.5269  -0.1061   2.9755
 WDR  HANA  H  HCH3  0   0.265   4.0537   0.6937   3.3434
 WDR  HANB  H  HCH3  0   0.258   2.7541   1.5784   2.5326
 WDR  HAO   H  HCR6  0   0.275  -0.0149   2.4962  -2.4722
 WDR  HAP   H  HCR6  0   0.259   2.2847   1.8413  -1.9467
 WDR  HAR   H  HCH3  0   0.253  -4.6740   1.2886   1.9002
 WDR  HARA  H  HCH3  0   0.241  -4.7059  -0.3733   1.2906
 WDR  HARB  H  HCH3  0   0.245  -3.6669   0.0563   2.6525
 WDR  HAU   H  HCH2  0   0.215  -3.1782  -1.2025  -0.9472
 WDR  HAUA  H  HCH2  0   0.220  -1.4702  -1.5371  -1.2731
 WDR  HAV   H  HCH2  0   0.205  -2.7072  -3.4936  -1.7227
 WDR  HAVA  H  HCH2  0   0.202  -1.7176  -3.7946  -0.2952
 WDR  HOAW  H  HOH1  0   0.455  -3.9298  -4.4632   0.0028

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
 WDR  NAB  CAA   single    1.369  0.020  1.369
 WDR  CAA  OAS   double    1.222  0.020  1.222
 WDR  CAA  NAQ   single    1.363  0.020  1.363
 WDR  CAC  NAB   single    1.378  0.020  1.378
 WDR  NAB  HNAB  single    0.860  0.020  1.020
 WDR  CAO  CAC   aromatic  1.394  0.020  1.394
 WDR  CAC  CAD   aromatic  1.389  0.020  1.389
 WDR  CAF  CAD   aromatic  1.386  0.020  1.386
 WDR  CAD  CAE   single    1.501  0.020  1.501
 WDR  CAE  NAQ   single    1.444  0.020  1.444
 WDR  CAE  OAT   single    1.406  0.020  1.406
 WDR  CAE  HAE   single    0.970  0.020  1.090
 WDR  CAG  CAF   aromatic  1.392  0.020  1.392
 WDR  CAF  HAF   single    0.930  0.020  1.080
 WDR  CAP  CAG   aromatic  1.398  0.020  1.398
 WDR  CAH  CAG   single    1.463  0.020  1.463
 WDR  CAL  CAH   aromatic  1.427  0.020  1.427
 WDR  CAH  CAI   aromatic  1.360  0.020  1.360
 WDR  OAJ  CAI   aromatic  1.334  0.020  1.334
 WDR  CAI  CAK   single    1.481  0.020  1.481
 WDR  NAM  OAJ   aromatic  1.365  0.020  1.365
 WDR  CAK  HAK   single    0.970  0.020  1.090
 WDR  CAK  HAKA  single    0.970  0.020  1.090
 WDR  CAK  HAKB  single    0.970  0.020  1.090
 WDR  CAN  CAL   single    1.487  0.020  1.487
 WDR  CAL  NAM   aromatic  1.300  0.020  1.300
 WDR  CAN  HAN   single    0.970  0.020  1.090
 WDR  CAN  HANA  single    0.970  0.020  1.090
 WDR  CAN  HANB  single    0.970  0.020  1.090
 WDR  CAP  CAO   aromatic  1.381  0.020  1.381
 WDR  CAO  HAO   single    0.930  0.020  1.080
 WDR  CAP  HAP   single    0.930  0.020  1.080
 WDR  NAQ  CAR   single    1.453  0.020  1.453
 WDR  CAR  HAR   single    0.970  0.020  1.090
 WDR  CAR  HARA  single    0.970  0.020  1.090
 WDR  CAR  HARB  single    0.970  0.020  1.090
 WDR  CAU  OAT   single    1.413  0.020  1.413
 WDR  CAU  CAV   single    1.507  0.020  1.507
 WDR  CAU  HAU   single    0.970  0.020  1.090
 WDR  CAU  HAUA  single    0.970  0.020  1.090
 WDR  CAV  OAW   single    1.408  0.020  1.408
 WDR  CAV  HAV   single    0.970  0.020  1.090
 WDR  CAV  HAVA  single    0.970  0.020  1.090
 WDR  OAW  HOAW  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
 WDR  OAS   CAA  NAQ   122.98  3.000
 WDR  NAQ   CAA  NAB   116.10  3.000
 WDR  OAS   CAA  NAB   120.91  3.000
 WDR  HNAB  NAB  CAC   119.06  3.000
 WDR  HNAB  NAB  CAA   115.95  3.000
 WDR  CAC   NAB  CAA   124.47  3.000
 WDR  CAO   CAC  CAD   119.93  3.000
 WDR  CAD   CAC  NAB   118.74  3.000
 WDR  CAO   CAC  NAB   121.32  3.000
 WDR  CAF   CAD  CAE   120.52  3.000
 WDR  CAE   CAD  CAC   119.74  3.000
 WDR  CAF   CAD  CAC   119.66  3.000
 WDR  HAE   CAE  OAT   103.60  3.000
 WDR  HAE   CAE  NAQ   107.40  3.000
 WDR  OAT   CAE  NAQ   112.28  3.000
 WDR  HAE   CAE  CAD   109.27  3.000
 WDR  OAT   CAE  CAD   112.63  3.000
 WDR  NAQ   CAE  CAD   111.20  3.000
 WDR  HAF   CAF  CAG   119.90  3.000
 WDR  HAF   CAF  CAD   118.68  3.000
 WDR  CAG   CAF  CAD   121.40  3.000
 WDR  CAP   CAG  CAH   120.78  3.000
 WDR  CAH   CAG  CAF   121.24  3.000
 WDR  CAP   CAG  CAF   117.98  3.000
 WDR  CAL   CAH  CAI   103.43  3.000
 WDR  CAI   CAH  CAG   128.29  3.000
 WDR  CAL   CAH  CAG   128.26  3.000
 WDR  CAK   CAI  OAJ   117.88  3.000
 WDR  CAK   CAI  CAH   132.91  3.000
 WDR  OAJ   CAI  CAH   109.22  3.000
 WDR  NAM   OAJ  CAI   109.98  3.000
 WDR  HAKB  CAK  HAKA  108.36  3.000
 WDR  HAKB  CAK  HAK   107.82  3.000
 WDR  HAKA  CAK  HAK   107.80  3.000
 WDR  HAKB  CAK  CAI   110.16  3.000
 WDR  HAKA  CAK  CAI   111.21  3.000
 WDR  HAK   CAK  CAI   111.37  3.000
 WDR  CAN   CAL  NAM   120.98  3.000
 WDR  NAM   CAL  CAH   110.96  3.000
 WDR  CAN   CAL  CAH   128.06  3.000
 WDR  CAL   NAM  OAJ   106.42  3.000
 WDR  HANB  CAN  HANA  108.60  3.000
 WDR  HANB  CAN  HAN   107.34  3.000
 WDR  HANA  CAN  HAN   108.01  3.000
 WDR  HANB  CAN  CAL   110.61  3.000
 WDR  HANA  CAN  CAL   110.85  3.000
 WDR  HAN   CAN  CAL   111.30  3.000
 WDR  HAO   CAO  CAP   120.18  3.000
 WDR  HAO   CAO  CAC   120.14  3.000
 WDR  CAP   CAO  CAC   119.68  3.000
 WDR  HAP   CAP  CAO   118.87  3.000
 WDR  HAP   CAP  CAG   119.77  3.000
 WDR  CAO   CAP  CAG   121.35  3.000
 WDR  CAR   NAQ  CAE   115.90  3.000
 WDR  CAR   NAQ  CAA   117.44  3.000
 WDR  CAE   NAQ  CAA   124.21  3.000
 WDR  HARB  CAR  HARA  108.27  3.000
 WDR  HARB  CAR  HAR   108.10  3.000
 WDR  HARA  CAR  HAR   108.77  3.000
 WDR  HARB  CAR  NAQ   108.60  3.000
 WDR  HARA  CAR  NAQ   112.26  3.000
 WDR  HAR   CAR  NAQ   110.72  3.000
 WDR  CAU   OAT  CAE   116.36  3.000
 WDR  HAUA  CAU  HAU   107.59  3.000
 WDR  HAUA  CAU  CAV   108.26  3.000
 WDR  HAU   CAU  CAV   109.20  3.000
 WDR  HAUA  CAU  OAT   111.37  3.000
 WDR  HAU   CAU  OAT   111.44  3.000
 WDR  CAV   CAU  OAT   108.92  3.000
 WDR  HAVA  CAV  HAV   106.84  3.000
 WDR  HAVA  CAV  OAW   111.94  3.000
 WDR  HAV   CAV  OAW   111.97  3.000
 WDR  HAVA  CAV  CAU   109.35  3.000
 WDR  HAV   CAV  CAU   107.21  3.000
 WDR  OAW   CAV  CAU   109.38  3.000
 WDR  HOAW  OAW  CAV   108.06  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
 WDR  CONST_01  CAG   CAP  CAO  CAC     0.00   0.0  0
 WDR  CONST_02  CAG   CAF  CAD  CAC     0.00   0.0  0
 WDR  CONST_03  CAP   CAO  CAC  CAD     0.00   0.0  0
 WDR  CONST_04  CAP   CAG  CAF  CAD     0.00   0.0  0
 WDR  CONST_05  CAH   CAG  CAF  CAD   180.00   0.0  0
 WDR  CONST_06  CAO   CAC  CAD  CAF     0.00   0.0  0
 WDR  CONST_07  CAO   CAP  CAG  CAF     0.00   0.0  0
 WDR  CONST_10  NAM   CAL  CAH  CAG   180.00   0.0  0
 WDR  CONST_11  OAJ   CAI  CAH  CAG   180.00   0.0  0
 WDR  CONST_12  CAO   CAP  CAG  CAH   180.00   0.0  0
 WDR  CONST_13  OAJ   NAM  CAL  CAH     0.00   0.0  0
 WDR  CONST_14  NAM   OAJ  CAI  CAH     0.00   0.0  0
 WDR  CONST_16  NAM   CAL  CAH  CAI     0.00   0.0  0
 WDR  CONST_17  CAL   NAM  OAJ  CAI     0.00   0.0  0
 WDR  CONST_18  CAL   CAH  CAI  OAJ     0.00   0.0  0
 WDR  CONST_21  NAQ   CAA  NAB  CAC     0.00   0.0  0
 WDR  CONST_22  CAN   CAL  CAH  CAG     0.00   0.0  0
 WDR  CONST_23  CAK   CAI  CAH  CAG     0.00   0.0  0
 WDR  CONST_24  CAN   CAL  CAH  CAI   180.00   0.0  0
 WDR  CONST_25  CAN   CAL  NAM  OAJ   180.00   0.0  0
 WDR  CONST_26  CAL   CAH  CAI  CAK   180.00   0.0  0
 WDR  CONST_27  NAM   OAJ  CAI  CAK   180.00   0.0  0
 WDR  CONST_28  CAR   NAQ  CAA  NAB   180.00   0.0  0
 WDR  CONST_29  OAS   CAA  NAB  CAC   180.00   0.0  0
 WDR  CONST_30  OAS   CAA  NAQ  CAE   180.00   0.0  0
 WDR  CONST_31  HAO   CAO  CAC  NAB     0.00   0.0  0
 WDR  CONST_32  HAP   CAP  CAO  CAC   180.00   0.0  0
 WDR  CONST_33  HAF   CAF  CAD  CAC   180.00   0.0  0
 WDR  CONST_34  HNAB  NAB  CAA  NAQ   180.00   0.0  0
 WDR  CONST_35  OAS   CAA  NAQ  CAR     0.00   0.0  0
 WDR  Var_01    HAR   CAR  NAQ  CAA   -47.00  30.0  3
 WDR  Var_02    HAN   CAN  CAL  CAH    70.59  30.0  2
 WDR  Var_03    HAK   CAK  CAI  CAH    96.78  30.0  2
 WDR  Var_04    CAV   CAU  OAT  CAE  -176.23  30.0  1
 WDR  Var_05    OAW   CAV  CAU  OAT    65.56  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
 WDR  chir_01  CAE  CAD  NAQ  OAT  negativ

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
 WDR  plan-1  CAG   0.020
 WDR  plan-1  CAH   0.020
 WDR  plan-1  CAI   0.020
 WDR  plan-1  OAJ   0.020
 WDR  plan-1  CAK   0.020
 WDR  plan-1  CAL   0.020
 WDR  plan-1  NAM   0.020
 WDR  plan-1  CAN   0.020
 WDR  plan-2  CAA   0.020
 WDR  plan-2  NAB   0.020
 WDR  plan-2  CAC   0.020
 WDR  plan-2  CAD   0.020
 WDR  plan-2  CAE   0.020
 WDR  plan-2  CAF   0.020
 WDR  plan-2  CAG   0.020
 WDR  plan-2  CAH   0.020
 WDR  plan-2  CAO   0.020
 WDR  plan-2  CAP   0.020
 WDR  plan-2  NAQ   0.020
 WDR  plan-2  CAR   0.020
 WDR  plan-2  OAS   0.020
 WDR  plan-2  HNAB  0.020
 WDR  plan-2  HAF   0.020
 WDR  plan-2  HAO   0.020
 WDR  plan-2  HAP   0.020

