# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Thu Apr 30 02:21:05 2020
#   Inital geometry file: a 87 line input string
#   Ligand name: 4-(4-phenoxy-1H-pyrazol-3-yl)benzene-1,3-diol
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: Oc1ccc(c(O)c1)c2n[nH]cc2Oc3ccccc3
#
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
 PZB  PZB  4-(4-phenoxy-1H-pyrazol-3-yl)benzene-1,3-diol  ligand  32  20  .  2021-08-20  2021-08-20  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_PZB
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
 PZB  CAF  C  CR16  0  -0.328  -3.0675  -1.3101   1.1532
 PZB  CAD  C  CR16  0  -0.248  -3.8135  -2.1374   0.3291
 PZB  CAC  C  CR16  0  -0.270  -3.9223  -1.8694  -1.0307
 PZB  CAE  C  CR16  0  -0.248  -3.2760  -0.7607  -1.5563
 PZB  CAG  C  CR16  0  -0.330  -2.5243   0.0804  -0.7438
 PZB  CAQ  C  CR6   0   0.371  -2.4259  -0.2008   0.6123
 PZB  OAN  O  O2    0  -0.509  -1.7135   0.5646   1.4958
 PZB  CAR  C  CR5   0   0.005  -0.9395   1.5721   1.0138
 PZB  CAJ  C  CR15  0  -0.003  -1.2697   2.9067   1.0149
 PZB  NAM  N  NR15  0  -0.403  -0.2256   3.5409   0.4703
 PZB  NAL  N  N     0  -0.391   0.7495   2.7175   0.1218
 PZB  CAT  C  CR5   0   0.344   0.3498   1.4897   0.4393
 PZB  CAS  C  CR6   0  -0.112   1.2008   0.3371   0.1514
 PZB  CAI  C  CR16  0  -0.321   0.9426  -0.9241   0.6963
 PZB  CAH  C  CR16  0  -0.352   1.7172  -2.0296   0.4102
 PZB  CAO  C  CR6   0   0.369   2.8019  -1.8934  -0.4565
 PZB  OAA  O  OH1   0  -0.630   3.5331  -2.9902  -0.7215
 PZB  CAK  C  CR16  0  -0.480   3.0984  -0.6531  -1.0037
 PZB  CAP  C  CR6   0   0.358   2.3176   0.4604  -0.7009
 PZB  OAB  O  OH1   0  -0.640   2.6822   1.6220  -1.2590
 PZB  H1   H  HCR6  0   0.269  -2.9793  -1.5201   2.2119
 PZB  H2   H  HCR6  0   0.261  -4.3098  -2.9998   0.7548
 PZB  H3   H  HCR6  0   0.255  -4.5051  -2.5177  -1.6711
 PZB  H4   H  HCR6  0   0.262  -3.3520  -0.5385  -2.6129
 PZB  H5   H  HCR6  0   0.280  -2.0312   0.9415  -1.1746
 PZB  H6   H  HCR5  0   0.314  -2.1508   3.4220   1.3598
 PZB  H7   H  HNR5  0   0.432  -0.1225   4.5329   0.3261
 PZB  H8   H  HCR6  0   0.260   0.1213  -1.0502   1.3865
 PZB  H9   H  HCR6  0   0.261   1.4910  -2.9897   0.8553
 PZB  H10  H  HOH1  0   0.476   4.2586  -2.7793  -1.3203
 PZB  H11  H  HCR6  0   0.274   3.9459  -0.5308  -1.6695
 PZB  H12  H  HOH1  0   0.474   2.1035   2.3417  -0.9250

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
 PZB  OAA  CAO  single    1.345  0.020  1.345
 PZB  CAO  CAH  aromatic  1.395  0.020  1.395
 PZB  CAO  CAK  aromatic  1.388  0.020  1.388
 PZB  CAH  CAI  aromatic  1.380  0.020  1.380
 PZB  CAK  CAP  aromatic  1.393  0.020  1.393
 PZB  CAI  CAS  aromatic  1.398  0.020  1.398
 PZB  CAP  CAS  aromatic  1.410  0.020  1.410
 PZB  CAP  OAB  single    1.339  0.020  1.339
 PZB  CAS  CAT  single    1.461  0.020  1.461
 PZB  NAL  CAT  aromatic  1.330  0.020  1.330
 PZB  NAL  NAM  aromatic  1.323  0.020  1.323
 PZB  CAT  CAR  aromatic  1.414  0.020  1.414
 PZB  NAM  CAJ  aromatic  1.337  0.020  1.337
 PZB  CAR  CAJ  aromatic  1.375  0.020  1.375
 PZB  CAR  OAN  single    1.359  0.020  1.359
 PZB  OAN  CAQ  single    1.369  0.020  1.369
 PZB  CAG  CAQ  aromatic  1.388  0.020  1.388
 PZB  CAG  CAE  aromatic  1.390  0.020  1.390
 PZB  CAQ  CAF  aromatic  1.391  0.020  1.391
 PZB  CAE  CAC  aromatic  1.387  0.020  1.387
 PZB  CAF  CAD  aromatic  1.386  0.020  1.386
 PZB  CAC  CAD  aromatic  1.390  0.020  1.390
 PZB  CAF  H1   single    0.930  0.020  1.080
 PZB  CAD  H2   single    0.930  0.020  1.080
 PZB  CAC  H3   single    0.930  0.020  1.080
 PZB  CAE  H4   single    0.930  0.020  1.080
 PZB  CAG  H5   single    0.930  0.020  1.080
 PZB  CAJ  H6   single    0.930  0.020  1.080
 PZB  NAM  H7   single    0.860  0.020  1.020
 PZB  CAI  H8   single    0.930  0.020  1.080
 PZB  CAH  H9   single    0.930  0.020  1.080
 PZB  OAA  H10  single    0.850  0.020  0.980
 PZB  CAK  H11  single    0.930  0.020  1.080
 PZB  OAB  H12  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
 PZB  H1   CAF  CAQ  119.82  3.000
 PZB  H1   CAF  CAD  120.63  3.000
 PZB  CAQ  CAF  CAD  119.55  3.000
 PZB  H2   CAD  CAC  120.16  3.000
 PZB  H2   CAD  CAF  119.25  3.000
 PZB  CAC  CAD  CAF  120.58  3.000
 PZB  H3   CAC  CAE  120.38  3.000
 PZB  H3   CAC  CAD  120.38  3.000
 PZB  CAE  CAC  CAD  119.23  3.000
 PZB  H4   CAE  CAG  118.97  3.000
 PZB  H4   CAE  CAC  120.09  3.000
 PZB  CAG  CAE  CAC  120.94  3.000
 PZB  H5   CAG  CAQ  121.19  3.000
 PZB  H5   CAG  CAE  119.69  3.000
 PZB  CAQ  CAG  CAE  119.12  3.000
 PZB  OAN  CAQ  CAG  123.64  3.000
 PZB  CAG  CAQ  CAF  120.57  3.000
 PZB  OAN  CAQ  CAF  115.78  3.000
 PZB  CAR  OAN  CAQ  118.82  3.000
 PZB  CAT  CAR  CAJ  106.01  3.000
 PZB  CAJ  CAR  OAN  125.64  3.000
 PZB  CAT  CAR  OAN  128.34  3.000
 PZB  H6   CAJ  NAM  122.82  3.000
 PZB  H6   CAJ  CAR  131.37  3.000
 PZB  NAM  CAJ  CAR  105.81  3.000
 PZB  H7   NAM  NAL  119.97  3.000
 PZB  H7   NAM  CAJ  127.22  3.000
 PZB  NAL  NAM  CAJ  112.80  3.000
 PZB  CAT  NAL  NAM  106.87  3.000
 PZB  CAS  CAT  NAL  120.41  3.000
 PZB  NAL  CAT  CAR  108.50  3.000
 PZB  CAS  CAT  CAR  131.07  3.000
 PZB  CAP  CAS  CAI  117.43  3.000
 PZB  CAP  CAS  CAT  120.75  3.000
 PZB  CAI  CAS  CAT  121.82  3.000
 PZB  H8   CAI  CAH  117.76  3.000
 PZB  H8   CAI  CAS  119.66  3.000
 PZB  CAH  CAI  CAS  122.57  3.000
 PZB  H9   CAH  CAO  120.31  3.000
 PZB  H9   CAH  CAI  120.54  3.000
 PZB  CAO  CAH  CAI  119.14  3.000
 PZB  CAK  CAO  OAA  122.36  3.000
 PZB  CAK  CAO  CAH  119.89  3.000
 PZB  OAA  CAO  CAH  117.75  3.000
 PZB  H10  OAA  CAO  110.69  3.000
 PZB  H11  CAK  CAP  118.76  3.000
 PZB  H11  CAK  CAO  120.65  3.000
 PZB  CAP  CAK  CAO  120.59  3.000
 PZB  OAB  CAP  CAK  116.75  3.000
 PZB  OAB  CAP  CAS  122.90  3.000
 PZB  CAK  CAP  CAS  120.35  3.000
 PZB  H12  OAB  CAP  109.48  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
 PZB  CONST_01  CAE  CAG  CAQ  CAF    0.00   0.0  0
 PZB  CONST_02  CAE  CAC  CAD  CAF    0.00   0.0  0
 PZB  CONST_03  CAG  CAQ  CAF  CAD    0.00   0.0  0
 PZB  CONST_04  CAG  CAE  CAC  CAD    0.00   0.0  0
 PZB  CONST_05  CAQ  CAG  CAE  CAC    0.00   0.0  0
 PZB  CONST_06  CAQ  CAF  CAD  CAC    0.00   0.0  0
 PZB  CONST_07  CAI  CAS  CAT  CAR    0.00   0.0  0
 PZB  CONST_08  CAP  CAS  CAT  CAR  180.00   0.0  0
 PZB  CONST_09  NAM  NAL  CAT  CAR    0.00   0.0  0
 PZB  CONST_10  NAL  NAM  CAJ  CAR    0.00   0.0  0
 PZB  CONST_11  CAT  NAL  NAM  CAJ    0.00   0.0  0
 PZB  CONST_12  CAS  CAT  CAR  CAJ  180.00   0.0  0
 PZB  CONST_13  NAL  CAT  CAR  CAJ    0.00   0.0  0
 PZB  CONST_14  CAS  CAT  NAL  NAM  180.00   0.0  0
 PZB  CONST_15  CAT  CAR  CAJ  NAM    0.00   0.0  0
 PZB  CONST_16  CAI  CAS  CAT  NAL  180.00   0.0  0
 PZB  CONST_17  CAP  CAS  CAT  NAL    0.00   0.0  0
 PZB  CONST_18  CAH  CAI  CAS  CAT  180.00   0.0  0
 PZB  CONST_19  CAK  CAP  CAS  CAT  180.00   0.0  0
 PZB  CONST_20  CAO  CAH  CAI  CAS    0.00   0.0  0
 PZB  CONST_21  CAO  CAK  CAP  CAS    0.00   0.0  0
 PZB  CONST_22  CAK  CAO  CAH  CAI    0.00   0.0  0
 PZB  CONST_23  CAK  CAP  CAS  CAI    0.00   0.0  0
 PZB  CONST_24  CAP  CAK  CAO  CAH    0.00   0.0  0
 PZB  CONST_25  CAP  CAS  CAI  CAH    0.00   0.0  0
 PZB  CONST_26  OAN  CAQ  CAF  CAD  180.00   0.0  0
 PZB  CONST_27  OAN  CAQ  CAG  CAE  180.00   0.0  0
 PZB  CONST_28  CAS  CAT  CAR  OAN    0.00   0.0  0
 PZB  CONST_29  NAL  CAT  CAR  OAN  180.00   0.0  0
 PZB  CONST_30  NAM  CAJ  CAR  OAN  180.00   0.0  0
 PZB  CONST_31  OAB  CAP  CAS  CAT    0.00   0.0  0
 PZB  CONST_32  OAA  CAO  CAH  CAI  180.00   0.0  0
 PZB  CONST_33  OAB  CAP  CAS  CAI  180.00   0.0  0
 PZB  CONST_34  OAB  CAP  CAK  CAO  180.00   0.0  0
 PZB  CONST_35  CAP  CAK  CAO  OAA  180.00   0.0  0
 PZB  CONST_36  H5   CAG  CAQ  CAF  180.00   0.0  0
 PZB  CONST_37  H3   CAC  CAD  CAF  180.00   0.0  0
 PZB  CONST_38  H4   CAE  CAC  CAD  180.00   0.0  0
 PZB  CONST_39  H1   CAF  CAD  CAC  180.00   0.0  0
 PZB  CONST_40  H2   CAD  CAC  CAE  180.00   0.0  0
 PZB  CONST_41  H7   NAM  CAJ  CAR  180.00   0.0  0
 PZB  CONST_42  H6   CAJ  NAM  NAL  180.00   0.0  0
 PZB  CONST_43  H8   CAI  CAS  CAT    0.00   0.0  0
 PZB  CONST_44  H9   CAH  CAI  CAS  180.00   0.0  0
 PZB  CONST_45  H11  CAK  CAP  CAS  180.00   0.0  0
 PZB  Var_01    CAT  CAR  OAN  CAQ  -80.00  30.0  1

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
 PZB  plan-1  OAN  0.020
 PZB  plan-1  CAR  0.020
 PZB  plan-1  CAJ  0.020
 PZB  plan-1  NAM  0.020
 PZB  plan-1  NAL  0.020
 PZB  plan-1  CAT  0.020
 PZB  plan-1  CAS  0.020
 PZB  plan-1  H6   0.020
 PZB  plan-1  H7   0.020
 PZB  plan-2  CAF  0.020
 PZB  plan-2  CAD  0.020
 PZB  plan-2  CAC  0.020
 PZB  plan-2  CAE  0.020
 PZB  plan-2  CAG  0.020
 PZB  plan-2  CAQ  0.020
 PZB  plan-2  OAN  0.020
 PZB  plan-2  H1   0.020
 PZB  plan-2  H2   0.020
 PZB  plan-2  H3   0.020
 PZB  plan-2  H4   0.020
 PZB  plan-2  H5   0.020
 PZB  plan-3  CAT  0.020
 PZB  plan-3  CAS  0.020
 PZB  plan-3  CAI  0.020
 PZB  plan-3  CAH  0.020
 PZB  plan-3  CAO  0.020
 PZB  plan-3  OAA  0.020
 PZB  plan-3  CAK  0.020
 PZB  plan-3  CAP  0.020
 PZB  plan-3  OAB  0.020
 PZB  plan-3  H8   0.020
 PZB  plan-3  H9   0.020
 PZB  plan-3  H11  0.020

