# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Mon Apr 27 18:27:18 2020
#   Inital geometry file: a 90 line input string
#   Ligand name: 3-(5-{[(2-chloro-6-fluorophenyl)methyl]amino}-4H-1,2,4-triazol-3-yl)phenol
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: Oc1cccc(c1)c2[nH]c(NCc3c(F)cccc3Cl)nn2
#
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
 P0F  P0F  3-(5-{[(2-chloro-6-fluorophenyl)methyl]amino}-4H-1,2,4-triazol-3-yl)phenol  ligand  34  22  .  2021-08-19  2021-08-19  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_P0F
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
 P0F  CL   CL  CL    0  -0.108   3.6085  -2.4332   0.8001
 P0F  CAR  C   CR6   0  -0.072   4.1922  -0.9183   0.1953
 P0F  CAH  C   CR16  0  -0.213   5.5557  -0.6736   0.2480
 P0F  CAE  C   CR16  0  -0.254   6.0399   0.5425  -0.2075
 P0F  CAG  C   CR16  0  -0.396   5.1755   1.5052  -0.7048
 P0F  CAQ  C   CR6   0   0.542   3.8264   1.2188  -0.7376
 P0F  F    F   F     0  -0.303   2.9891   2.1516  -1.2100
 P0F  CAV  C   CR6   0  -0.064   3.2862   0.0116  -0.3127
 P0F  CAK  C   CH2   0  -0.361   1.8062  -0.2342  -0.3659
 P0F  NAN  N   NH1   0  -0.674   1.1928   0.1997   0.8787
 P0F  CAU  C   CR5   0   0.643  -0.1562   0.1291   1.0352
 P0F  NAM  N   NR15  0  -0.713  -1.0489   0.1472   0.0194
 P0F  NAO  N   N     0  -0.377  -0.7886   0.0881   2.1817
 P0F  NAL  N   N     0  -0.328  -2.1186   0.0915   1.9078
 P0F  CAT  C   CR5   0   0.448  -2.2782   0.1245   0.6185
 P0F  CAS  C   CR6   0   0.057  -3.5518   0.1353  -0.0913
 P0F  CAJ  C   CR16  0  -0.390  -4.7323   0.0923   0.6479
 P0F  CAP  C   CR6   0   0.384  -5.9630   0.1012   0.0035
 P0F  OAA  O   OH1   0  -0.631  -7.0678   0.0556   0.7719
 P0F  CAF  C   CR16  0  -0.386  -6.0197   0.1543  -1.3887
 P0F  CAD  C   CR16  0  -0.226  -4.8417   0.1966  -2.1168
 P0F  CAI  C   CR16  0  -0.336  -3.6085   0.1877  -1.4838
 P0F  H1   H   HCR6  0   0.288   6.2293  -1.4215   0.6420
 P0F  H2   H   HCR6  0   0.283   7.1019   0.7424  -0.1711
 P0F  H3   H   HCR6  0   0.290   5.5389   2.4604  -1.0584
 P0F  H4   H   HCH2  0   0.273   1.3810   0.3353  -1.1920
 P0F  H5   H   HCH2  0   0.265   1.6105  -1.2891  -0.5795
 P0F  H6   H   HNH1  0   0.396   1.6908  -0.0648   1.7164
 P0F  H7   H   HNR5  0   0.436  -0.8523   0.1843  -0.9683
 P0F  H8   H   HCR6  0   0.262  -4.6939   0.0519   1.7290
 P0F  H9   H   HOH1  0   0.476  -7.8600   0.0664   0.2234
 P0F  H10  H   HCR6  0   0.276  -6.9750   0.1622  -1.9007
 P0F  H11  H   HCR6  0   0.267  -4.8875   0.2368  -3.1969
 P0F  H12  H   HCR6  0   0.244  -2.7117   0.2230  -2.0874

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
 P0F  CL   CAR  single    1.733  0.020  1.733
 P0F  CAR  CAH  aromatic  1.386  0.020  1.386
 P0F  CAR  CAV  aromatic  1.394  0.020  1.394
 P0F  CAH  CAE  aromatic  1.386  0.020  1.386
 P0F  CAD  CAI  aromatic  1.386  0.020  1.386
 P0F  CAD  CAF  aromatic  1.385  0.020  1.385
 P0F  CAI  CAS  aromatic  1.395  0.020  1.395
 P0F  CAF  CAP  aromatic  1.394  0.020  1.394
 P0F  CAK  CAV  single    1.501  0.020  1.501
 P0F  CAK  NAN  single    1.454  0.020  1.454
 P0F  NAM  CAT  aromatic  1.368  0.020  1.368
 P0F  NAM  CAU  aromatic  1.352  0.020  1.352
 P0F  CAS  CAT  single    1.458  0.020  1.458
 P0F  CAS  CAJ  aromatic  1.393  0.020  1.393
 P0F  CAV  CAQ  aromatic  1.389  0.020  1.389
 P0F  CAP  CAJ  aromatic  1.389  0.020  1.389
 P0F  CAP  OAA  single    1.347  0.020  1.347
 P0F  CAT  NAL  aromatic  1.300  0.020  1.300
 P0F  NAN  CAU  single    1.360  0.020  1.360
 P0F  CAE  CAG  aromatic  1.386  0.020  1.386
 P0F  CAU  NAO  aromatic  1.310  0.020  1.310
 P0F  NAL  NAO  aromatic  1.358  0.020  1.358
 P0F  CAQ  CAG  aromatic  1.380  0.020  1.380
 P0F  CAQ  F    single    1.339  0.020  1.339
 P0F  CAH  H1   single    0.930  0.020  1.080
 P0F  CAE  H2   single    0.930  0.020  1.080
 P0F  CAG  H3   single    0.930  0.020  1.080
 P0F  CAK  H4   single    0.970  0.020  1.090
 P0F  CAK  H5   single    0.970  0.020  1.090
 P0F  NAN  H6   single    0.890  0.020  1.040
 P0F  NAM  H7   single    0.860  0.020  1.020
 P0F  CAJ  H8   single    0.930  0.020  1.080
 P0F  OAA  H9   single    0.850  0.020  0.980
 P0F  CAF  H10  single    0.930  0.020  1.080
 P0F  CAD  H11  single    0.930  0.020  1.080
 P0F  CAI  H12  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
 P0F  CAV  CAR  CAH  122.37  3.000
 P0F  CAV  CAR  CL   119.44  3.000
 P0F  CAH  CAR  CL   118.19  3.000
 P0F  H1   CAH  CAE  120.61  3.000
 P0F  H1   CAH  CAR  120.31  3.000
 P0F  CAE  CAH  CAR  119.08  3.000
 P0F  H2   CAE  CAG  119.75  3.000
 P0F  H2   CAE  CAH  119.63  3.000
 P0F  CAG  CAE  CAH  120.63  3.000
 P0F  H3   CAG  CAQ  120.27  3.000
 P0F  H3   CAG  CAE  121.42  3.000
 P0F  CAQ  CAG  CAE  118.31  3.000
 P0F  CAV  CAQ  F    118.03  3.000
 P0F  F    CAQ  CAG  118.37  3.000
 P0F  CAV  CAQ  CAG  123.60  3.000
 P0F  CAK  CAV  CAQ  120.98  3.000
 P0F  CAQ  CAV  CAR  116.01  3.000
 P0F  CAK  CAV  CAR  122.98  3.000
 P0F  H5   CAK  H4   106.62  3.000
 P0F  H5   CAK  NAN  112.30  3.000
 P0F  H4   CAK  NAN  109.17  3.000
 P0F  H5   CAK  CAV  109.95  3.000
 P0F  H4   CAK  CAV  109.03  3.000
 P0F  NAN  CAK  CAV  109.68  3.000
 P0F  H6   NAN  CAU  112.34  3.000
 P0F  H6   NAN  CAK  115.08  3.000
 P0F  CAU  NAN  CAK  120.11  3.000
 P0F  NAO  CAU  NAM  109.83  3.000
 P0F  NAO  CAU  NAN  125.54  3.000
 P0F  NAM  CAU  NAN  124.58  3.000
 P0F  H7   NAM  CAT  127.25  3.000
 P0F  H7   NAM  CAU  127.44  3.000
 P0F  CAT  NAM  CAU  105.30  3.000
 P0F  NAL  NAO  CAU  107.23  3.000
 P0F  CAT  NAL  NAO  108.69  3.000
 P0F  CAS  CAT  NAL  126.18  3.000
 P0F  NAL  CAT  NAM  108.95  3.000
 P0F  CAS  CAT  NAM  124.87  3.000
 P0F  CAI  CAS  CAJ  119.76  3.000
 P0F  CAJ  CAS  CAT  118.78  3.000
 P0F  CAI  CAS  CAT  121.46  3.000
 P0F  H8   CAJ  CAP  119.66  3.000
 P0F  H8   CAJ  CAS  120.05  3.000
 P0F  CAP  CAJ  CAS  120.28  3.000
 P0F  CAF  CAP  OAA  122.53  3.000
 P0F  OAA  CAP  CAJ  117.51  3.000
 P0F  CAF  CAP  CAJ  119.96  3.000
 P0F  H9   OAA  CAP  110.44  3.000
 P0F  H10  CAF  CAD  120.06  3.000
 P0F  H10  CAF  CAP  120.51  3.000
 P0F  CAD  CAF  CAP  119.43  3.000
 P0F  H11  CAD  CAI  119.59  3.000
 P0F  H11  CAD  CAF  119.33  3.000
 P0F  CAI  CAD  CAF  121.08  3.000
 P0F  H12  CAI  CAD  118.86  3.000
 P0F  H12  CAI  CAS  121.65  3.000
 P0F  CAD  CAI  CAS  119.49  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
 P0F  CONST_01  CAG  CAE  CAH  CAR    0.00   0.0  0
 P0F  CONST_02  CAG  CAQ  CAV  CAR    0.00   0.0  0
 P0F  CONST_03  CAQ  CAV  CAR  CAH    0.00   0.0  0
 P0F  CONST_04  CAQ  CAG  CAE  CAH    0.00   0.0  0
 P0F  CONST_05  CAV  CAR  CAH  CAE    0.00   0.0  0
 P0F  CONST_06  CAV  CAQ  CAG  CAE    0.00   0.0  0
 P0F  CONST_07  CAS  CAT  NAM  CAU  180.00   0.0  0
 P0F  CONST_08  NAL  CAT  NAM  CAU    0.00   0.0  0
 P0F  CONST_09  CAT  NAL  NAO  CAU    0.00   0.0  0
 P0F  CONST_10  CAI  CAS  CAT  NAM    0.00   0.0  0
 P0F  CONST_11  CAJ  CAS  CAT  NAM  180.00   0.0  0
 P0F  CONST_12  NAO  NAL  CAT  NAM    0.00   0.0  0
 P0F  CONST_13  NAL  NAO  CAU  NAM    0.00   0.0  0
 P0F  CONST_14  CAT  NAM  CAU  NAO    0.00   0.0  0
 P0F  CONST_15  CAS  CAT  NAL  NAO  180.00   0.0  0
 P0F  CONST_16  CAI  CAS  CAT  NAL  180.00   0.0  0
 P0F  CONST_17  CAJ  CAS  CAT  NAL    0.00   0.0  0
 P0F  CONST_18  CAD  CAI  CAS  CAT  180.00   0.0  0
 P0F  CONST_19  CAP  CAJ  CAS  CAT  180.00   0.0  0
 P0F  CONST_20  CAF  CAD  CAI  CAS    0.00   0.0  0
 P0F  CONST_21  CAF  CAP  CAJ  CAS    0.00   0.0  0
 P0F  CONST_22  CAD  CAI  CAS  CAJ    0.00   0.0  0
 P0F  CONST_23  CAD  CAF  CAP  CAJ    0.00   0.0  0
 P0F  CONST_24  CAI  CAD  CAF  CAP    0.00   0.0  0
 P0F  CONST_25  CAI  CAS  CAJ  CAP    0.00   0.0  0
 P0F  CONST_26  CAE  CAH  CAR  CL   180.00   0.0  0
 P0F  CONST_27  CAQ  CAV  CAR  CL   180.00   0.0  0
 P0F  CONST_28  F    CAQ  CAV  CAR  180.00   0.0  0
 P0F  CONST_29  CAK  CAV  CAR  CAH  180.00   0.0  0
 P0F  CONST_30  F    CAQ  CAG  CAE  180.00   0.0  0
 P0F  CONST_31  CAK  CAV  CAQ  CAG  180.00   0.0  0
 P0F  CONST_32  CAT  NAM  CAU  NAN  180.00   0.0  0
 P0F  CONST_33  NAL  NAO  CAU  NAN  180.00   0.0  0
 P0F  CONST_34  OAA  CAP  CAJ  CAS  180.00   0.0  0
 P0F  CONST_35  CAD  CAF  CAP  OAA  180.00   0.0  0
 P0F  CONST_36  H2   CAE  CAH  CAR  180.00   0.0  0
 P0F  CONST_37  H3   CAG  CAE  CAH  180.00   0.0  0
 P0F  CONST_38  H1   CAH  CAE  CAG  180.00   0.0  0
 P0F  CONST_39  H7   NAM  CAU  NAO  180.00   0.0  0
 P0F  CONST_40  H12  CAI  CAS  CAT    0.00   0.0  0
 P0F  CONST_41  H8   CAJ  CAS  CAT    0.00   0.0  0
 P0F  CONST_42  H11  CAD  CAI  CAS  180.00   0.0  0
 P0F  CONST_43  H10  CAF  CAP  CAJ  180.00   0.0  0
 P0F  CONST_46  H6   NAN  CAU  NAM  180.00   0.0  0
 P0F  Var_01    NAN  CAK  CAV  CAR   88.41  30.0  2
 P0F  Var_02    CAU  NAN  CAK  CAV  177.03  30.0  3

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
 P0F  plan-1  NAN  0.020
 P0F  plan-1  CAU  0.020
 P0F  plan-1  NAM  0.020
 P0F  plan-1  NAO  0.020
 P0F  plan-1  NAL  0.020
 P0F  plan-1  CAT  0.020
 P0F  plan-1  CAS  0.020
 P0F  plan-1  H7   0.020
 P0F  plan-2  CL   0.020
 P0F  plan-2  CAR  0.020
 P0F  plan-2  CAH  0.020
 P0F  plan-2  CAE  0.020
 P0F  plan-2  CAG  0.020
 P0F  plan-2  CAQ  0.020
 P0F  plan-2  F    0.020
 P0F  plan-2  CAV  0.020
 P0F  plan-2  CAK  0.020
 P0F  plan-2  H1   0.020
 P0F  plan-2  H2   0.020
 P0F  plan-2  H3   0.020
 P0F  plan-3  CAT  0.020
 P0F  plan-3  CAS  0.020
 P0F  plan-3  CAJ  0.020
 P0F  plan-3  CAP  0.020
 P0F  plan-3  OAA  0.020
 P0F  plan-3  CAF  0.020
 P0F  plan-3  CAD  0.020
 P0F  plan-3  CAI  0.020
 P0F  plan-3  H8   0.020
 P0F  plan-3  H10  0.020
 P0F  plan-3  H11  0.020
 P0F  plan-3  H12  0.020
 P0F  plan-4  CAK  0.020
 P0F  plan-4  NAN  0.020
 P0F  plan-4  CAU  0.020
 P0F  plan-4  H6   0.020

