# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Sat May  2 20:02:36 2020
#   Inital geometry file: a 105 line input string
#   Ligand name: {3-[({[5-(furan-2-yl)-1,3,4-oxadiazol-2-yl]carbamoyl}amino)methyl]phenoxy}acetic acid
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: OC(=O)COc1cccc(CNC(=O)Nc2oc(nn2)c3occc3)c1
#
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
 FUU  FUU  '{3-[({[5-(furan-2-yl)-1,3,4-oxadiazol-2-yl]carbamoyl}amino)methyl]phenoxy}acetic acid'  ligand  39  26  .  2021-08-09  2021-08-09  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_FUU
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
 FUU  CAI  C  CR15   0  -0.340   7.6463  -0.3318  -0.7726
 FUU  CAD  C  CR15   0  -0.323   8.4534   0.7970  -1.0812
 FUU  CAF  C  CR15   0   0.006   7.6535   1.8827  -0.9406
 FUU  OAR  O  O      0  -0.403   6.4151   1.5097  -0.5698
 FUU  CAY  C  CR5    0   0.303   6.4182   0.1663  -0.4696
 FUU  CAZ  C  CR5    0   0.418   5.1979  -0.4792  -0.0797
 FUU  OAS  O  O      0  -0.428   4.0956   0.2667   0.1431
 FUU  NAN  N  N      0  -0.309   4.9720  -1.7286   0.1037
 FUU  NAM  N  N      0  -0.334   3.6531  -1.8510   0.4734
 FUU  CAX  C  CR5    0   0.703   3.1789  -0.6520   0.4817
 FUU  NAP  N  NH1    0  -0.785   1.9458  -0.1679   0.7684
 FUU  CAU  C  C      0   0.752   0.8428  -0.9578   1.0807
 FUU  OAB  O  O      0  -0.490   0.9047  -2.1708   1.1059
 FUU  NAO  N  NH1    0  -0.669  -0.2591  -0.2321   1.3479
 FUU  CAK  C  CH2    0  -0.378  -1.5271  -0.8269   1.7000
 FUU  CAV  C  CR6    0   0.141  -2.5272  -0.8216   0.5691
 FUU  CAJ  C  CR16   0  -0.417  -3.7936  -0.3035   0.7765
 FUU  CAG  C  CR16   0  -0.325  -2.1993  -1.3549  -0.6789
 FUU  CAE  C  CR16   0  -0.226  -3.1452  -1.3561  -1.6875
 FUU  CAH  C  CR16   0  -0.397  -4.4221  -0.8390  -1.4859
 FUU  CAW  C  CR6    0   0.405  -4.7540  -0.3089  -0.2419
 FUU  OAQ  O  O2     0  -0.463  -5.9488   0.2161   0.0741
 FUU  CAL  C  CH2    0  -0.332  -6.9639   0.2445  -0.9104
 FUU  CAT  C  C      0   0.383  -8.2465   0.8830  -0.3517
 FUU  OAC  O  O      0  -0.593  -8.2387   1.2973   0.8162
 FUU  OAA  O  OC    -1  -0.622  -9.1826   0.9143  -1.1740
 FUU  H1   H  HCR5   0   0.278   7.9354  -1.3700  -0.7775
 FUU  H2   H  HCR5   0   0.277   9.4918   0.7982  -1.3682
 FUU  H3   H  HCR5   0   0.290   7.8210   2.9398  -1.0656
 FUU  H4   H  HNH1   0   0.435   1.8479   0.8373   0.7533
 FUU  H5   H  HNH1   0   0.409  -0.2359   0.7715   1.2580
 FUU  H6   H  HCH2   0   0.273  -1.3450  -1.8488   2.0320
 FUU  H7   H  HCH2   0   0.273  -1.9336  -0.2872   2.5564
 FUU  H8   H  HCR6   0   0.255  -4.0578   0.1158   1.7411
 FUU  H9   H  HCR6   0   0.246  -1.2170  -1.7724  -0.8606
 FUU  H10  H  HCR6   0   0.256  -2.8956  -1.7699  -2.6563
 FUU  H11  H  HCR6   0   0.275  -5.1310  -0.8610  -2.3015
 FUU  H12  H  HCH2   0   0.227  -6.6365   0.8171  -1.7870
 FUU  H13  H  HCH2   0   0.227  -7.1915  -0.7697  -1.2614

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
 FUU  CAF  CAD  aromatic  1.356  0.020  1.356
 FUU  CAF  OAR  aromatic  1.345  0.020  1.345
 FUU  CAD  CAI  aromatic  1.422  0.020  1.422
 FUU  OAR  CAY  aromatic  1.347  0.020  1.347
 FUU  CAI  CAY  aromatic  1.360  0.020  1.360
 FUU  CAY  CAZ  single    1.434  0.020  1.434
 FUU  CAZ  OAS  aromatic  1.349  0.020  1.349
 FUU  CAZ  NAN  aromatic  1.283  0.020  1.283
 FUU  OAS  CAX  aromatic  1.341  0.020  1.341
 FUU  NAN  NAM  aromatic  1.375  0.020  1.375
 FUU  CAX  NAM  aromatic  1.289  0.020  1.289
 FUU  CAX  NAP  single    1.355  0.020  1.355
 FUU  NAP  CAU  single    1.392  0.020  1.392
 FUU  CAU  OAB  double    1.215  0.020  1.215
 FUU  CAU  NAO  single    1.346  0.020  1.346
 FUU  NAO  CAK  single    1.444  0.020  1.444
 FUU  OAC  CAT  deloc     1.239  0.020  1.239
 FUU  OAA  CAT  deloc     1.246  0.020  1.246
 FUU  CAT  CAL  single    1.538  0.020  1.538
 FUU  CAL  OAQ  single    1.414  0.020  1.414
 FUU  CAK  CAV  single    1.510  0.020  1.510
 FUU  CAJ  CAV  aromatic  1.384  0.020  1.384
 FUU  CAJ  CAW  aromatic  1.400  0.020  1.400
 FUU  CAV  CAG  aromatic  1.396  0.020  1.396
 FUU  OAQ  CAW  single    1.343  0.020  1.343
 FUU  CAW  CAH  aromatic  1.392  0.020  1.392
 FUU  CAG  CAE  aromatic  1.383  0.020  1.383
 FUU  CAH  CAE  aromatic  1.392  0.020  1.392
 FUU  CAI  H1   single    0.930  0.020  1.080
 FUU  CAD  H2   single    0.930  0.020  1.080
 FUU  CAF  H3   single    0.930  0.020  1.080
 FUU  NAP  H4   single    0.860  0.020  1.020
 FUU  NAO  H5   single    0.860  0.020  1.020
 FUU  CAK  H6   single    0.970  0.020  1.090
 FUU  CAK  H7   single    0.970  0.020  1.090
 FUU  CAJ  H8   single    0.930  0.020  1.080
 FUU  CAG  H9   single    0.930  0.020  1.080
 FUU  CAE  H10  single    0.930  0.020  1.080
 FUU  CAH  H11  single    0.930  0.020  1.080
 FUU  CAL  H12  single    0.970  0.020  1.090
 FUU  CAL  H13  single    0.970  0.020  1.090

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
 FUU  H1   CAI  CAY  126.60  3.000
 FUU  H1   CAI  CAD  127.71  3.000
 FUU  CAY  CAI  CAD  105.69  3.000
 FUU  H2   CAD  CAF  126.54  3.000
 FUU  H2   CAD  CAI  127.30  3.000
 FUU  CAF  CAD  CAI  106.16  3.000
 FUU  H3   CAF  OAR  116.56  3.000
 FUU  H3   CAF  CAD  132.98  3.000
 FUU  OAR  CAF  CAD  110.46  3.000
 FUU  CAY  OAR  CAF  107.15  3.000
 FUU  CAZ  CAY  OAR  117.84  3.000
 FUU  CAZ  CAY  CAI  131.62  3.000
 FUU  OAR  CAY  CAI  110.54  3.000
 FUU  NAN  CAZ  OAS  111.77  3.000
 FUU  NAN  CAZ  CAY  128.82  3.000
 FUU  OAS  CAZ  CAY  119.40  3.000
 FUU  CAX  OAS  CAZ  102.79  3.000
 FUU  NAM  NAN  CAZ  107.10  3.000
 FUU  CAX  NAM  NAN  105.76  3.000
 FUU  NAP  CAX  NAM  131.92  3.000
 FUU  NAP  CAX  OAS  115.50  3.000
 FUU  NAM  CAX  OAS  112.58  3.000
 FUU  H4   NAP  CAU  119.42  3.000
 FUU  H4   NAP  CAX  116.13  3.000
 FUU  CAU  NAP  CAX  124.45  3.000
 FUU  NAO  CAU  OAB  125.15  3.000
 FUU  NAO  CAU  NAP  112.78  3.000
 FUU  OAB  CAU  NAP  122.07  3.000
 FUU  H5   NAO  CAK  116.88  3.000
 FUU  H5   NAO  CAU  120.02  3.000
 FUU  CAK  NAO  CAU  123.03  3.000
 FUU  H7   CAK  H6   106.68  3.000
 FUU  H7   CAK  CAV  109.84  3.000
 FUU  H6   CAK  CAV  110.01  3.000
 FUU  H7   CAK  NAO  108.35  3.000
 FUU  H6   CAK  NAO  108.29  3.000
 FUU  CAV  CAK  NAO  113.43  3.000
 FUU  CAG  CAV  CAJ  119.46  3.000
 FUU  CAG  CAV  CAK  120.84  3.000
 FUU  CAJ  CAV  CAK  119.69  3.000
 FUU  H8   CAJ  CAW  118.78  3.000
 FUU  H8   CAJ  CAV  120.07  3.000
 FUU  CAW  CAJ  CAV  121.16  3.000
 FUU  H9   CAG  CAE  119.86  3.000
 FUU  H9   CAG  CAV  120.69  3.000
 FUU  CAE  CAG  CAV  119.45  3.000
 FUU  H10  CAE  CAH  118.87  3.000
 FUU  H10  CAE  CAG  119.70  3.000
 FUU  CAH  CAE  CAG  121.43  3.000
 FUU  H11  CAH  CAW  121.71  3.000
 FUU  H11  CAH  CAE  118.99  3.000
 FUU  CAW  CAH  CAE  119.30  3.000
 FUU  OAQ  CAW  CAH  124.83  3.000
 FUU  CAH  CAW  CAJ  119.20  3.000
 FUU  OAQ  CAW  CAJ  115.96  3.000
 FUU  CAL  OAQ  CAW  118.86  3.000
 FUU  H13  CAL  H12  106.78  3.000
 FUU  H13  CAL  CAT  109.09  3.000
 FUU  H12  CAL  CAT  108.81  3.000
 FUU  H13  CAL  OAQ  110.68  3.000
 FUU  H12  CAL  OAQ  110.63  3.000
 FUU  CAT  CAL  OAQ  110.74  3.000
 FUU  OAA  CAT  OAC  128.17  3.000
 FUU  OAA  CAT  CAL  113.40  3.000
 FUU  OAC  CAT  CAL  118.42  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
 FUU  CONST_01  OAR  CAF  CAD  CAI     0.00   0.0  0
 FUU  CONST_02  CAF  OAR  CAY  CAI     0.00   0.0  0
 FUU  CONST_03  OAS  CAZ  CAY  CAI   180.00   0.0  0
 FUU  CONST_04  NAN  CAZ  CAY  CAI     0.00   0.0  0
 FUU  CONST_05  CAY  OAR  CAF  CAD     0.00   0.0  0
 FUU  CONST_06  OAR  CAY  CAI  CAD     0.00   0.0  0
 FUU  CONST_07  CAZ  CAY  CAI  CAD   180.00   0.0  0
 FUU  CONST_08  CAY  CAI  CAD  CAF     0.00   0.0  0
 FUU  CONST_09  CAZ  CAY  OAR  CAF   180.00   0.0  0
 FUU  CONST_10  OAS  CAZ  CAY  OAR     0.00   0.0  0
 FUU  CONST_11  NAN  CAZ  CAY  OAR   180.00   0.0  0
 FUU  CONST_12  CAX  OAS  CAZ  CAY   180.00   0.0  0
 FUU  CONST_13  NAM  NAN  CAZ  CAY   180.00   0.0  0
 FUU  CONST_14  NAM  CAX  OAS  CAZ     0.00   0.0  0
 FUU  CONST_15  CAX  NAM  NAN  CAZ     0.00   0.0  0
 FUU  CONST_16  NAM  NAN  CAZ  OAS     0.00   0.0  0
 FUU  CONST_17  NAN  NAM  CAX  OAS     0.00   0.0  0
 FUU  CONST_18  CAX  OAS  CAZ  NAN     0.00   0.0  0
 FUU  CONST_19  CAH  CAW  CAJ  CAV     0.00   0.0  0
 FUU  CONST_20  CAH  CAE  CAG  CAV     0.00   0.0  0
 FUU  CONST_21  CAE  CAG  CAV  CAJ     0.00   0.0  0
 FUU  CONST_22  CAE  CAH  CAW  CAJ     0.00   0.0  0
 FUU  CONST_23  CAW  CAJ  CAV  CAG     0.00   0.0  0
 FUU  CONST_24  CAW  CAH  CAE  CAG     0.00   0.0  0
 FUU  CONST_25  NAP  CAX  OAS  CAZ   180.00   0.0  0
 FUU  CONST_26  NAP  CAX  NAM  NAN   180.00   0.0  0
 FUU  CONST_27  CAW  CAJ  CAV  CAK   180.00   0.0  0
 FUU  CONST_28  CAE  CAG  CAV  CAK   180.00   0.0  0
 FUU  CONST_29  OAQ  CAW  CAJ  CAV   180.00   0.0  0
 FUU  CONST_30  OAQ  CAW  CAH  CAE   180.00   0.0  0
 FUU  CONST_31  H3   CAF  CAD  CAI   180.00   0.0  0
 FUU  CONST_32  H1   CAI  CAD  CAF   180.00   0.0  0
 FUU  CONST_33  H2   CAD  CAF  OAR   180.00   0.0  0
 FUU  CONST_34  H10  CAE  CAG  CAV   180.00   0.0  0
 FUU  CONST_35  H9   CAG  CAV  CAJ   180.00   0.0  0
 FUU  CONST_36  H11  CAH  CAW  CAJ   180.00   0.0  0
 FUU  CONST_37  H8   CAJ  CAV  CAG   180.00   0.0  0
 FUU  CONST_38  CAU  NAP  CAX  OAS   180.00   0.0  0
 FUU  CONST_39  CAU  NAP  CAX  NAM     0.00   0.0  0
 FUU  CONST_40  H4   NAP  CAX  OAS     0.00   0.0  0
 FUU  CONST_41  OAB  CAU  NAP  CAX     0.00   0.0  0
 FUU  CONST_42  NAO  CAU  NAP  CAX   180.00   0.0  0
 FUU  CONST_43  CAK  NAO  CAU  OAB     0.00   0.0  0
 FUU  CONST_44  CAK  NAO  CAU  NAP   180.00   0.0  0
 FUU  CONST_45  H5   NAO  CAU  OAB   180.00   0.0  0
 FUU  Var_01    CAJ  CAV  CAK  NAO  -127.83  30.0  2
 FUU  Var_02    CAV  CAK  NAO  CAU  -103.44  30.0  3
 FUU  Var_03    CAT  CAL  OAQ  CAW  -179.93  30.0  1
 FUU  Var_04    OAC  CAT  CAL  OAQ     1.26  30.0  2

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
 FUU  plan-1  CAI  0.020
 FUU  plan-1  CAD  0.020
 FUU  plan-1  CAF  0.020
 FUU  plan-1  OAR  0.020
 FUU  plan-1  CAY  0.020
 FUU  plan-1  CAZ  0.020
 FUU  plan-1  H1   0.020
 FUU  plan-1  H2   0.020
 FUU  plan-1  H3   0.020
 FUU  plan-2  CAL  0.020
 FUU  plan-2  CAT  0.020
 FUU  plan-2  OAC  0.020
 FUU  plan-2  OAA  0.020
 FUU  plan-3  CAY  0.020
 FUU  plan-3  CAZ  0.020
 FUU  plan-3  OAS  0.020
 FUU  plan-3  NAN  0.020
 FUU  plan-3  NAM  0.020
 FUU  plan-3  CAX  0.020
 FUU  plan-3  NAP  0.020
 FUU  plan-4  CAK  0.020
 FUU  plan-4  CAV  0.020
 FUU  plan-4  CAJ  0.020
 FUU  plan-4  CAG  0.020
 FUU  plan-4  CAE  0.020
 FUU  plan-4  CAH  0.020
 FUU  plan-4  CAW  0.020
 FUU  plan-4  OAQ  0.020
 FUU  plan-4  H8   0.020
 FUU  plan-4  H9   0.020
 FUU  plan-4  H10  0.020
 FUU  plan-4  H11  0.020
 FUU  plan-5  CAX  0.020
 FUU  plan-5  NAP  0.020
 FUU  plan-5  CAU  0.020
 FUU  plan-5  OAB  0.020
 FUU  plan-5  NAO  0.020
 FUU  plan-5  CAK  0.020
 FUU  plan-5  H4   0.020
 FUU  plan-5  H5   0.020

