# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Thu Apr  2 22:56:14 2020
#   Inital geometry file: a 79 line input string
#   Ligand name: 2,6-dichloro-4-[5-(4-hydroxyphenyl)-1,3,4-oxadiazol-2-yl]phenol
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: Oc1ccc(cc1)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
 4B8  4B8  2,6-dichloro-4-[5-(4-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_4B8
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
 4B8  CAI   C   CR16  0  -0.224  -2.3353   1.4074  -0.0614
 4B8  CAO   C   CR6   0  -0.131  -3.6361   0.9574  -0.1085
 4B8  CLAC  CL  CL    0  -0.079  -4.9386   2.0844  -0.1480
 4B8  CAS   C   CR6   0   0.495  -3.9416  -0.4075  -0.1261
 4B8  OAB   O   OH1   0  -0.577  -5.2172  -0.7701  -0.1728
 4B8  CAP   C   CR6   0  -0.152  -2.8693  -1.3011  -0.0926
 4B8  CLAD  CL  CL    0  -0.087  -3.2166  -2.9944  -0.1087
 4B8  CAJ   C   CR16  0  -0.248  -1.5580  -0.8712  -0.0465
 4B8  CAR   C   CR6   0  -0.073  -1.2838   0.4923  -0.0305
 4B8  CAU   C   CR5   0   0.512   0.0780   0.9851   0.0178
 4B8  OAM   O   O     0  -0.432   1.1055   0.1217   0.0135
 4B8  NAL   N   N     0  -0.311   0.4892   2.2047   0.0659
 4B8  NAK   N   N     0  -0.316   1.8521   2.1615   0.0942
 4B8  CAT   C   CR5   0   0.506   2.1895   0.9159   0.0621
 4B8  CAQ   C   CR6   0  -0.066   3.5140   0.3339   0.0690
 4B8  CAG   C   CR16  0  -0.251   4.6296   1.1713   0.1184
 4B8  CAE   C   CR16  0  -0.368   5.9061   0.6468   0.1206
 4B8  CAN   C   CR6   0   0.367   6.0942  -0.7355   0.0723
 4B8  OAA   O   OH1   0  -0.617   7.3095  -1.2991   0.0686
 4B8  CAF   C   CR16  0  -0.324   4.9845  -1.5795   0.0249
 4B8  CAH   C   CR16  0  -0.272   3.7098  -1.0479   0.0229
 4B8  H1    H   HCR6  0   0.293  -2.1378   2.4706  -0.0495
 4B8  H2    H   HOH1  0   0.483  -5.3142  -1.7327  -0.1790
 4B8  H3    H   HCR6  0   0.295  -0.7652  -1.6056  -0.0229
 4B8  H4    H   HCR6  0   0.270   4.4995   2.2447   0.1554
 4B8  H5    H   HCR6  0   0.283   6.7590   1.3138   0.1594
 4B8  H6    H   HOH1  0   0.481   7.9993  -0.6258   0.0971
 4B8  H7    H   HCR6  0   0.276   5.1248  -2.6521  -0.0120
 4B8  H8    H   HCR6  0   0.267   2.8683  -1.7266  -0.0156

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
 4B8  OAA  CAN   single    1.340  0.020  1.340
 4B8  CAN  CAE   aromatic  1.396  0.020  1.396
 4B8  CAN  CAF   aromatic  1.395  0.020  1.395
 4B8  CAE  CAG   aromatic  1.380  0.020  1.380
 4B8  CAF  CAH   aromatic  1.381  0.020  1.381
 4B8  CAG  CAQ   aromatic  1.396  0.020  1.396
 4B8  CAH  CAQ   aromatic  1.396  0.020  1.396
 4B8  CAQ  CAT   single    1.447  0.020  1.447
 4B8  CAT  NAK   aromatic  1.291  0.020  1.291
 4B8  CAT  OAM   aromatic  1.345  0.020  1.345
 4B8  NAK  NAL   aromatic  1.364  0.020  1.364
 4B8  OAM  CAU   aromatic  1.342  0.020  1.342
 4B8  NAL  CAU   aromatic  1.288  0.020  1.288
 4B8  CAU  CAR   single    1.449  0.020  1.449
 4B8  CAR  CAI   aromatic  1.394  0.020  1.394
 4B8  CAR  CAJ   aromatic  1.391  0.020  1.391
 4B8  CAI  CAO   aromatic  1.377  0.020  1.377
 4B8  CAJ  CAP   aromatic  1.381  0.020  1.381
 4B8  CAO  CLAC  single    1.723  0.020  1.723
 4B8  CAO  CAS   aromatic  1.399  0.020  1.399
 4B8  CAP  CAS   aromatic  1.396  0.020  1.396
 4B8  CAP  CLAD  single    1.729  0.020  1.729
 4B8  CAS  OAB   single    1.327  0.020  1.327
 4B8  CAI  H1    single    0.930  0.020  1.080
 4B8  OAB  H2    single    0.850  0.020  0.980
 4B8  CAJ  H3    single    0.930  0.020  1.080
 4B8  CAG  H4    single    0.930  0.020  1.080
 4B8  CAE  H5    single    0.930  0.020  1.080
 4B8  OAA  H6    single    0.850  0.020  0.980
 4B8  CAF  H7    single    0.930  0.020  1.080
 4B8  CAH  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
 4B8  H1    CAI  CAR   120.49  3.000
 4B8  H1    CAI  CAO   119.61  3.000
 4B8  CAR   CAI  CAO   119.91  3.000
 4B8  CAS   CAO  CLAC  118.22  3.000
 4B8  CAS   CAO  CAI   121.70  3.000
 4B8  CLAC  CAO  CAI   120.07  3.000
 4B8  CAP   CAS  OAB   124.35  3.000
 4B8  OAB   CAS  CAO   118.49  3.000
 4B8  CAP   CAS  CAO   117.16  3.000
 4B8  H2    OAB  CAS   111.62  3.000
 4B8  CAJ   CAP  CLAD  119.74  3.000
 4B8  CLAD  CAP  CAS   118.19  3.000
 4B8  CAJ   CAP  CAS   122.07  3.000
 4B8  H3    CAJ  CAR   121.41  3.000
 4B8  H3    CAJ  CAP   119.07  3.000
 4B8  CAR   CAJ  CAP   119.52  3.000
 4B8  CAU   CAR  CAJ   121.27  3.000
 4B8  CAJ   CAR  CAI   119.63  3.000
 4B8  CAU   CAR  CAI   119.09  3.000
 4B8  NAL   CAU  OAM   111.40  3.000
 4B8  NAL   CAU  CAR   128.56  3.000
 4B8  OAM   CAU  CAR   120.04  3.000
 4B8  CAT   OAM  CAU   103.72  3.000
 4B8  NAK   NAL  CAU   106.84  3.000
 4B8  CAT   NAK  NAL   106.93  3.000
 4B8  CAQ   CAT  NAK   128.85  3.000
 4B8  NAK   CAT  OAM   111.10  3.000
 4B8  CAQ   CAT  OAM   120.04  3.000
 4B8  CAH   CAQ  CAG   118.87  3.000
 4B8  CAH   CAQ  CAT   121.76  3.000
 4B8  CAG   CAQ  CAT   119.38  3.000
 4B8  H4    CAG  CAE   119.22  3.000
 4B8  H4    CAG  CAQ   120.03  3.000
 4B8  CAE   CAG  CAQ   120.75  3.000
 4B8  H5    CAE  CAN   120.32  3.000
 4B8  H5    CAE  CAG   119.62  3.000
 4B8  CAN   CAE  CAG   120.06  3.000
 4B8  CAF   CAN  OAA   117.84  3.000
 4B8  CAF   CAN  CAE   119.54  3.000
 4B8  OAA   CAN  CAE   122.61  3.000
 4B8  H6    OAA  CAN   110.80  3.000
 4B8  H7    CAF  CAH   120.07  3.000
 4B8  H7    CAF  CAN   119.84  3.000
 4B8  CAH   CAF  CAN   120.10  3.000
 4B8  H8    CAH  CAF   118.46  3.000
 4B8  H8    CAH  CAQ   120.86  3.000
 4B8  CAF   CAH  CAQ   120.68  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
 4B8  CONST_01  OAM   CAU  CAR  CAI   180.00  0.0  0
 4B8  CONST_02  NAL   CAU  CAR  CAI     0.00  0.0  0
 4B8  CONST_03  CAP   CAJ  CAR  CAI     0.00  0.0  0
 4B8  CONST_04  CAP   CAS  CAO  CAI     0.00  0.0  0
 4B8  CONST_05  CAU   CAR  CAI  CAO   180.00  0.0  0
 4B8  CONST_06  CAJ   CAR  CAI  CAO     0.00  0.0  0
 4B8  CONST_07  CAJ   CAP  CAS  CAO     0.00  0.0  0
 4B8  CONST_08  CAR   CAI  CAO  CAS     0.00  0.0  0
 4B8  CONST_09  CAR   CAJ  CAP  CAS     0.00  0.0  0
 4B8  CONST_10  CAU   CAR  CAJ  CAP   180.00  0.0  0
 4B8  CONST_11  OAM   CAU  CAR  CAJ     0.00  0.0  0
 4B8  CONST_12  NAL   CAU  CAR  CAJ   180.00  0.0  0
 4B8  CONST_13  CAT   OAM  CAU  CAR   180.00  0.0  0
 4B8  CONST_14  NAK   NAL  CAU  CAR   180.00  0.0  0
 4B8  CONST_15  CAQ   CAT  OAM  CAU   180.00  0.0  0
 4B8  CONST_16  NAK   CAT  OAM  CAU     0.00  0.0  0
 4B8  CONST_17  CAT   NAK  NAL  CAU     0.00  0.0  0
 4B8  CONST_18  CAG   CAQ  CAT  OAM   180.00  0.0  0
 4B8  CONST_19  CAH   CAQ  CAT  OAM     0.00  0.0  0
 4B8  CONST_20  NAL   NAK  CAT  OAM     0.00  0.0  0
 4B8  CONST_21  NAK   NAL  CAU  OAM     0.00  0.0  0
 4B8  CONST_22  CAQ   CAT  NAK  NAL   180.00  0.0  0
 4B8  CONST_23  CAT   OAM  CAU  NAL     0.00  0.0  0
 4B8  CONST_24  CAG   CAQ  CAT  NAK     0.00  0.0  0
 4B8  CONST_25  CAH   CAQ  CAT  NAK   180.00  0.0  0
 4B8  CONST_26  CAE   CAG  CAQ  CAT   180.00  0.0  0
 4B8  CONST_27  CAF   CAH  CAQ  CAT   180.00  0.0  0
 4B8  CONST_28  CAN   CAE  CAG  CAQ     0.00  0.0  0
 4B8  CONST_29  CAN   CAF  CAH  CAQ     0.00  0.0  0
 4B8  CONST_30  CAF   CAN  CAE  CAG     0.00  0.0  0
 4B8  CONST_31  CAF   CAH  CAQ  CAG     0.00  0.0  0
 4B8  CONST_32  CAH   CAF  CAN  CAE     0.00  0.0  0
 4B8  CONST_33  CAH   CAQ  CAG  CAE     0.00  0.0  0
 4B8  CONST_34  OAB   CAS  CAO  CAI   180.00  0.0  0
 4B8  CONST_35  CLAD  CAP  CAS  CAO   180.00  0.0  0
 4B8  CONST_36  CAR   CAI  CAO  CLAC  180.00  0.0  0
 4B8  CONST_37  CAP   CAS  CAO  CLAC  180.00  0.0  0
 4B8  CONST_38  CAJ   CAP  CAS  OAB   180.00  0.0  0
 4B8  CONST_39  CAR   CAJ  CAP  CLAD  180.00  0.0  0
 4B8  CONST_40  OAA   CAN  CAE  CAG   180.00  0.0  0
 4B8  CONST_41  CAH   CAF  CAN  OAA   180.00  0.0  0
 4B8  CONST_42  H3    CAJ  CAR  CAI   180.00  0.0  0
 4B8  CONST_43  H1    CAI  CAO  CAS   180.00  0.0  0
 4B8  CONST_44  H4    CAG  CAQ  CAT     0.00  0.0  0
 4B8  CONST_45  H8    CAH  CAQ  CAT     0.00  0.0  0
 4B8  CONST_46  H5    CAE  CAG  CAQ   180.00  0.0  0
 4B8  CONST_47  H7    CAF  CAH  CAQ   180.00  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
 4B8  plan-1  CAR   0.020
 4B8  plan-1  CAU   0.020
 4B8  plan-1  OAM   0.020
 4B8  plan-1  NAL   0.020
 4B8  plan-1  NAK   0.020
 4B8  plan-1  CAT   0.020
 4B8  plan-1  CAQ   0.020
 4B8  plan-2  CAI   0.020
 4B8  plan-2  CAO   0.020
 4B8  plan-2  CLAC  0.020
 4B8  plan-2  CAS   0.020
 4B8  plan-2  OAB   0.020
 4B8  plan-2  CAP   0.020
 4B8  plan-2  CLAD  0.020
 4B8  plan-2  CAJ   0.020
 4B8  plan-2  CAR   0.020
 4B8  plan-2  CAU   0.020
 4B8  plan-2  H1    0.020
 4B8  plan-2  H3    0.020
 4B8  plan-3  CAT   0.020
 4B8  plan-3  CAQ   0.020
 4B8  plan-3  CAG   0.020
 4B8  plan-3  CAE   0.020
 4B8  plan-3  CAN   0.020
 4B8  plan-3  OAA   0.020
 4B8  plan-3  CAF   0.020
 4B8  plan-3  CAH   0.020
 4B8  plan-3  H4    0.020
 4B8  plan-3  H5    0.020
 4B8  plan-3  H7    0.020
 4B8  plan-3  H8    0.020

