# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Thu Apr  2 22:15:04 2020
#   Inital geometry file: a 79 line input string
#   Ligand name: 2,6-dichloro-4-[5-(3-hydroxyphenyl)-1,3,4-oxadiazol-2-yl]phenol
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: Oc1cccc(c1)c2oc(nn2)c3cc(Cl)c(O)c(Cl)c3
#
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
 4AJ  4AJ  2,6-dichloro-4-[5-(3-hydroxyphenyl)-1,3,4-oxadiazol-2-yl]phenol  ligand  29  21  .  2021-08-04  2021-08-04  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_4AJ
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
 4AJ  CAH   C   CR16  0  -0.369   4.6931  -0.8146  -0.1192
 4AJ  CAN   C   CR6   0   0.385   5.9460  -0.2137  -0.1218
 4AJ  OAA   O   OH1   0  -0.628   7.0213  -1.0199  -0.1683
 4AJ  CAF   C   CR16  0  -0.372   6.0463   1.1765  -0.0782
 4AJ  CAE   C   CR16  0  -0.229   4.8967   1.9492  -0.0316
 4AJ  CAG   C   CR16  0  -0.316   3.6406   1.3636  -0.0270
 4AJ  CAQ   C   CR6   0  -0.020   3.5458  -0.0268  -0.0714
 4AJ  CAT   C   CR5   0   0.506   2.2525  -0.6877  -0.0701
 4AJ  OAM   O   O     0  -0.428   1.1265   0.0416  -0.0032
 4AJ  NAK   N   N     0  -0.307   1.9875  -1.9483  -0.1251
 4AJ  NAL   N   N     0  -0.310   0.6305  -2.0712  -0.0952
 4AJ  CAU   C   CR5   0   0.516   0.1506  -0.8768  -0.0234
 4AJ  CAR   C   CR6   0  -0.075  -1.2364  -0.4605   0.0291
 4AJ  CAI   C   CR16  0  -0.222  -2.2378  -1.4293  -0.0105
 4AJ  CAO   C   CR6   0  -0.131  -3.5615  -1.0509   0.0355
 4AJ  CLAC  CL  CL    0  -0.078  -4.8026  -2.2442  -0.0141
 4AJ  CAS   C   CR6   0   0.497  -3.9381   0.2934   0.1224
 4AJ  OAB   O   OH1   0  -0.577  -5.2311   0.5877   0.1615
 4AJ  CAP   C   CR6   0  -0.153  -2.9138   1.2419   0.1617
 4AJ  CLAD  CL  CL    0  -0.086  -3.3511   2.9107   0.2730
 4AJ  CAJ   C   CR16  0  -0.245  -1.5812   0.8842   0.1158
 4AJ  H1    H   HCR6  0   0.272   4.6155  -1.8938  -0.1537
 4AJ  H2    H   HOH1  0   0.478   7.8343  -0.5022  -0.1705
 4AJ  H3    H   HCR6  0   0.281   7.0188   1.6553  -0.0801
 4AJ  H4    H   HCR6  0   0.272   4.9846   3.0267   0.0003
 4AJ  H5    H   HCR6  0   0.263   2.7590   1.9880   0.0094
 4AJ  H6    H   HCR6  0   0.294  -1.9835  -2.4781  -0.0815
 4AJ  H7    H   HOH1  0   0.483  -5.3766   1.5425   0.2152
 4AJ  H8    H   HCR6  0   0.295  -0.8280   1.6590   0.1482

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
 4AJ  OAB   CAS  single    1.327  0.020  1.327
 4AJ  CLAC  CAO  single    1.722  0.020  1.722
 4AJ  CLAD  CAP  single    1.729  0.020  1.729
 4AJ  CAS   CAO  aromatic  1.399  0.020  1.399
 4AJ  CAS   CAP  aromatic  1.397  0.020  1.397
 4AJ  CAO   CAI  aromatic  1.377  0.020  1.377
 4AJ  CAP   CAJ  aromatic  1.381  0.020  1.381
 4AJ  CAI   CAR  aromatic  1.394  0.020  1.394
 4AJ  CAJ   CAR  aromatic  1.391  0.020  1.391
 4AJ  CAR   CAU  single    1.449  0.020  1.449
 4AJ  CAU   NAL  aromatic  1.289  0.020  1.289
 4AJ  CAU   OAM  aromatic  1.340  0.020  1.340
 4AJ  NAL   NAK  aromatic  1.363  0.020  1.363
 4AJ  OAM   CAT  aromatic  1.343  0.020  1.343
 4AJ  NAK   CAT  aromatic  1.289  0.020  1.289
 4AJ  CAT   CAQ  single    1.452  0.020  1.452
 4AJ  CAH   CAQ  aromatic  1.393  0.020  1.393
 4AJ  CAH   CAN  aromatic  1.390  0.020  1.390
 4AJ  CAQ   CAG  aromatic  1.394  0.020  1.394
 4AJ  OAA   CAN  single    1.345  0.020  1.345
 4AJ  CAN   CAF  aromatic  1.394  0.020  1.394
 4AJ  CAG   CAE  aromatic  1.386  0.020  1.386
 4AJ  CAF   CAE  aromatic  1.386  0.020  1.386
 4AJ  CAH   H1   single    0.930  0.020  1.080
 4AJ  OAA   H2   single    0.850  0.020  0.980
 4AJ  CAF   H3   single    0.930  0.020  1.080
 4AJ  CAE   H4   single    0.930  0.020  1.080
 4AJ  CAG   H5   single    0.930  0.020  1.080
 4AJ  CAI   H6   single    0.930  0.020  1.080
 4AJ  OAB   H7   single    0.850  0.020  0.980
 4AJ  CAJ   H8   single    0.930  0.020  1.080

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
 4AJ  H1    CAH  CAQ   120.40  3.000
 4AJ  H1    CAH  CAN   119.72  3.000
 4AJ  CAQ   CAH  CAN   119.88  3.000
 4AJ  CAF   CAN  OAA   122.76  3.000
 4AJ  CAF   CAN  CAH   119.73  3.000
 4AJ  OAA   CAN  CAH   117.50  3.000
 4AJ  H2    OAA  CAN   110.64  3.000
 4AJ  H3    CAF  CAE   119.87  3.000
 4AJ  H3    CAF  CAN   120.32  3.000
 4AJ  CAE   CAF  CAN   119.81  3.000
 4AJ  H4    CAE  CAG   119.64  3.000
 4AJ  H4    CAE  CAF   119.27  3.000
 4AJ  CAG   CAE  CAF   121.09  3.000
 4AJ  H5    CAG  CAQ   121.44  3.000
 4AJ  H5    CAG  CAE   119.69  3.000
 4AJ  CAQ   CAG  CAE   118.87  3.000
 4AJ  CAT   CAQ  CAG   120.95  3.000
 4AJ  CAG   CAQ  CAH   120.61  3.000
 4AJ  CAT   CAQ  CAH   118.44  3.000
 4AJ  NAK   CAT  OAM   111.14  3.000
 4AJ  NAK   CAT  CAQ   128.90  3.000
 4AJ  OAM   CAT  CAQ   119.96  3.000
 4AJ  CAU   OAM  CAT   103.75  3.000
 4AJ  NAL   NAK  CAT   106.97  3.000
 4AJ  CAU   NAL  NAK   106.76  3.000
 4AJ  CAR   CAU  NAL   128.64  3.000
 4AJ  NAL   CAU  OAM   111.38  3.000
 4AJ  CAR   CAU  OAM   119.97  3.000
 4AJ  CAJ   CAR  CAI   119.71  3.000
 4AJ  CAJ   CAR  CAU   121.15  3.000
 4AJ  CAI   CAR  CAU   119.14  3.000
 4AJ  H6    CAI  CAO   119.64  3.000
 4AJ  H6    CAI  CAR   120.46  3.000
 4AJ  CAO   CAI  CAR   119.90  3.000
 4AJ  CAS   CAO  CLAC  118.27  3.000
 4AJ  CAS   CAO  CAI   121.66  3.000
 4AJ  CLAC  CAO  CAI   120.07  3.000
 4AJ  CAP   CAS  OAB   124.29  3.000
 4AJ  CAP   CAS  CAO   117.19  3.000
 4AJ  OAB   CAS  CAO   118.52  3.000
 4AJ  H7    OAB  CAS   111.55  3.000
 4AJ  CAJ   CAP  CLAD  119.76  3.000
 4AJ  CAJ   CAP  CAS   122.08  3.000
 4AJ  CLAD  CAP  CAS   118.16  3.000
 4AJ  H8    CAJ  CAP   119.07  3.000
 4AJ  H8    CAJ  CAR   121.47  3.000
 4AJ  CAP   CAJ  CAR   119.46  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
 4AJ  CONST_01  OAM   CAT  CAQ  CAH   180.00  0.0  0
 4AJ  CONST_02  NAK   CAT  CAQ  CAH     0.00  0.0  0
 4AJ  CONST_03  CAE   CAG  CAQ  CAH     0.00  0.0  0
 4AJ  CONST_04  CAE   CAF  CAN  CAH     0.00  0.0  0
 4AJ  CONST_05  CAT   CAQ  CAH  CAN   180.00  0.0  0
 4AJ  CONST_06  CAG   CAQ  CAH  CAN     0.00  0.0  0
 4AJ  CONST_07  CAG   CAE  CAF  CAN     0.00  0.0  0
 4AJ  CONST_08  CAQ   CAH  CAN  CAF     0.00  0.0  0
 4AJ  CONST_09  CAQ   CAG  CAE  CAF     0.00  0.0  0
 4AJ  CONST_10  CAT   CAQ  CAG  CAE   180.00  0.0  0
 4AJ  CONST_11  OAM   CAT  CAQ  CAG     0.00  0.0  0
 4AJ  CONST_12  NAK   CAT  CAQ  CAG   180.00  0.0  0
 4AJ  CONST_13  CAU   OAM  CAT  CAQ   180.00  0.0  0
 4AJ  CONST_14  NAL   NAK  CAT  CAQ   180.00  0.0  0
 4AJ  CONST_15  CAR   CAU  OAM  CAT   180.00  0.0  0
 4AJ  CONST_16  NAL   CAU  OAM  CAT     0.00  0.0  0
 4AJ  CONST_17  CAU   NAL  NAK  CAT     0.00  0.0  0
 4AJ  CONST_18  CAI   CAR  CAU  OAM   180.00  0.0  0
 4AJ  CONST_19  CAJ   CAR  CAU  OAM     0.00  0.0  0
 4AJ  CONST_20  NAK   NAL  CAU  OAM     0.00  0.0  0
 4AJ  CONST_21  NAL   NAK  CAT  OAM     0.00  0.0  0
 4AJ  CONST_22  CAR   CAU  NAL  NAK   180.00  0.0  0
 4AJ  CONST_23  CAU   OAM  CAT  NAK     0.00  0.0  0
 4AJ  CONST_24  CAI   CAR  CAU  NAL     0.00  0.0  0
 4AJ  CONST_25  CAJ   CAR  CAU  NAL   180.00  0.0  0
 4AJ  CONST_26  CAO   CAI  CAR  CAU   180.00  0.0  0
 4AJ  CONST_27  CAP   CAJ  CAR  CAU   180.00  0.0  0
 4AJ  CONST_28  CAS   CAO  CAI  CAR     0.00  0.0  0
 4AJ  CONST_29  CAS   CAP  CAJ  CAR     0.00  0.0  0
 4AJ  CONST_30  CAP   CAS  CAO  CAI     0.00  0.0  0
 4AJ  CONST_31  CAP   CAJ  CAR  CAI     0.00  0.0  0
 4AJ  CONST_32  CAJ   CAP  CAS  CAO     0.00  0.0  0
 4AJ  CONST_33  CAJ   CAR  CAI  CAO     0.00  0.0  0
 4AJ  CONST_34  CAQ   CAH  CAN  OAA   180.00  0.0  0
 4AJ  CONST_35  CAE   CAF  CAN  OAA   180.00  0.0  0
 4AJ  CONST_36  CLAC  CAO  CAI  CAR   180.00  0.0  0
 4AJ  CONST_37  CLAD  CAP  CAJ  CAR   180.00  0.0  0
 4AJ  CONST_38  OAB   CAS  CAO  CAI   180.00  0.0  0
 4AJ  CONST_39  CLAD  CAP  CAS  CAO   180.00  0.0  0
 4AJ  CONST_40  CAP   CAS  CAO  CLAC  180.00  0.0  0
 4AJ  CONST_41  CAJ   CAP  CAS  OAB   180.00  0.0  0
 4AJ  CONST_42  H5    CAG  CAQ  CAH   180.00  0.0  0
 4AJ  CONST_43  H3    CAF  CAN  CAH   180.00  0.0  0
 4AJ  CONST_44  H4    CAE  CAF  CAN   180.00  0.0  0
 4AJ  CONST_45  H1    CAH  CAN  CAF   180.00  0.0  0
 4AJ  CONST_46  H6    CAI  CAR  CAU     0.00  0.0  0
 4AJ  CONST_47  H8    CAJ  CAR  CAU     0.00  0.0  0

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
 4AJ  plan-1  CAQ   0.020
 4AJ  plan-1  CAT   0.020
 4AJ  plan-1  OAM   0.020
 4AJ  plan-1  NAK   0.020
 4AJ  plan-1  NAL   0.020
 4AJ  plan-1  CAU   0.020
 4AJ  plan-1  CAR   0.020
 4AJ  plan-2  CAH   0.020
 4AJ  plan-2  CAN   0.020
 4AJ  plan-2  OAA   0.020
 4AJ  plan-2  CAF   0.020
 4AJ  plan-2  CAE   0.020
 4AJ  plan-2  CAG   0.020
 4AJ  plan-2  CAQ   0.020
 4AJ  plan-2  CAT   0.020
 4AJ  plan-2  H1    0.020
 4AJ  plan-2  H3    0.020
 4AJ  plan-2  H4    0.020
 4AJ  plan-2  H5    0.020
 4AJ  plan-3  CAU   0.020
 4AJ  plan-3  CAR   0.020
 4AJ  plan-3  CAI   0.020
 4AJ  plan-3  CAO   0.020
 4AJ  plan-3  CLAC  0.020
 4AJ  plan-3  CAS   0.020
 4AJ  plan-3  OAB   0.020
 4AJ  plan-3  CAP   0.020
 4AJ  plan-3  CLAD  0.020
 4AJ  plan-3  CAJ   0.020
 4AJ  plan-3  H6    0.020
 4AJ  plan-3  H8    0.020

