# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Wed Jul 21 03:21:33 2021
#   Inital geometry file: a 74 line input string
#   Ligand name: 2-[(furan-2-ylmethyl)amino]benzoic acid
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: OC(=O)c1ccccc1NCc2occc2
#
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
 FUZ  FUZ  '2-[(furan-2-ylmethyl)amino]benzoic acid'  ligand  27  16  .  2021-08-09  2022-11-17
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_FUZ
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
 FUZ  OAA   O  O     0  -0.473  47.4759  -27.6254  32.4376
 FUZ  OAB   O  OH1   0  -0.596  48.9578  -27.8487  34.0738
 FUZ  CAC   C  CR16  0  -0.237  48.1808  -32.6049  33.0712
 FUZ  CAD   C  CR16  0  -0.282  48.9696  -31.9226  33.9966
 FUZ  CAE   C  CR15  0  -0.332  47.9001  -31.5547  27.5284
 FUZ  CAF   C  CR15  0  -0.016  46.6985  -32.1237  27.2857
 FUZ  CAG   C  CR15  0  -0.371  47.7536  -30.8228  28.7491
 FUZ  CAH   C  CR16  0  -0.335  47.3824  -31.9265  32.1782
 FUZ  CAI   C  CR16  0  -0.263  48.9370  -30.5459  34.0004
 FUZ  CAJ   C  CH2   0  -0.409  45.6889  -30.5092  30.3193
 FUZ  OAL   O  O     0  -0.415  45.8245  -31.7981  28.2655
 FUZ  CAM   C  C     0   0.563  48.1405  -28.3511  33.1552
 FUZ  CAN   C  CR5   0   0.356  46.4727  -31.0094  29.1479
 FUZ  CAO   C  CR6   0   0.404  47.3251  -30.5172  32.1691
 FUZ  CAP   C  CR6   0  -0.188  48.1348  -29.8192  33.1087
 FUZ  HOAB  H  HOH1  0   0.486  48.9094  -26.8819  34.0525
 FUZ  HAC   H  HCR6  0   0.263  48.1921  -33.6873  33.0441
 FUZ  HAD   H  HCR6  0   0.253  49.5943  -32.4606  34.6957
 FUZ  HAF   H  HCR5  0   0.277  46.3275  -32.7581  26.4972
 FUZ  HAG   H  HCR5  0   0.258  48.5056  -30.2415  29.2570
 FUZ  HAH   H  HCR6  0   0.270  46.7976  -32.4966  31.4705
 FUZ  HAI   H  HCR6  0   0.265  49.5469  -30.0143  34.7172
 FUZ  HAJ   H  HCH2  0   0.293  44.9519  -29.7747  29.9876
 FUZ  HAJA  H  HCH2  0   0.261  45.1102  -31.3269  30.7627
 FUZ  NAK   N  NH1   0  -0.702  46.5174  -29.8686  31.2980
 FUZ  HAE   H  HCR5  0   0.261  48.7858  -31.6451  26.9207
 FUZ  HNAK  H  HNH1  0   0.410  46.5353  -28.8619  31.3236

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
 FUZ  OAA  CAM   double    1.218  0.020  1.218
 FUZ  CAM  OAB   single    1.328  0.020  1.328
 FUZ  OAB  HOAB  single    0.850  0.020  0.980
 FUZ  CAH  CAC   aromatic  1.377  0.020  1.377
 FUZ  CAC  CAD   aromatic  1.394  0.020  1.394
 FUZ  CAC  HAC   single    0.930  0.020  1.080
 FUZ  CAI  CAD   aromatic  1.377  0.020  1.377
 FUZ  CAD  HAD   single    0.930  0.020  1.080
 FUZ  CAE  CAF   aromatic  1.351  0.020  1.351
 FUZ  CAE  CAG   aromatic  1.431  0.020  1.431
 FUZ  CAE  HAE   single    0.930  0.020  1.080
 FUZ  CAF  OAL   aromatic  1.353  0.020  1.353
 FUZ  CAF  HAF   single    0.930  0.020  1.080
 FUZ  CAG  CAN   aromatic  1.354  0.020  1.354
 FUZ  CAG  HAG   single    0.930  0.020  1.080
 FUZ  CAO  CAH   aromatic  1.410  0.020  1.410
 FUZ  CAH  HAH   single    0.930  0.020  1.080
 FUZ  CAP  CAI   aromatic  1.402  0.020  1.402
 FUZ  CAI  HAI   single    0.930  0.020  1.080
 FUZ  CAN  CAJ   single    1.496  0.020  1.496
 FUZ  CAJ  NAK   single    1.433  0.020  1.433
 FUZ  CAJ  HAJ   single    0.970  0.020  1.090
 FUZ  CAJ  HAJA  single    0.970  0.020  1.090
 FUZ  NAK  CAO   single    1.353  0.020  1.353
 FUZ  NAK  HNAK  single    0.860  0.020  1.020
 FUZ  OAL  CAN   aromatic  1.349  0.020  1.349
 FUZ  CAM  CAP   single    1.469  0.020  1.469
 FUZ  CAO  CAP   aromatic  1.423  0.020  1.423

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
 FUZ  HOAB  OAB  CAM  109.37  3.000
 FUZ  HAC   CAC  CAH  118.84  3.000
 FUZ  HAC   CAC  CAD  119.99  3.000
 FUZ  CAH   CAC  CAD  121.16  3.000
 FUZ  HAD   CAD  CAI  120.63  3.000
 FUZ  HAD   CAD  CAC  120.84  3.000
 FUZ  CAI   CAD  CAC  118.53  3.000
 FUZ  HAE   CAE  CAG  127.44  3.000
 FUZ  HAE   CAE  CAF  126.44  3.000
 FUZ  CAG   CAE  CAF  106.11  3.000
 FUZ  HAF   CAF  OAL  116.69  3.000
 FUZ  HAF   CAF  CAE  133.25  3.000
 FUZ  OAL   CAF  CAE  110.07  3.000
 FUZ  HAG   CAG  CAN  126.54  3.000
 FUZ  HAG   CAG  CAE  127.34  3.000
 FUZ  CAN   CAG  CAE  106.11  3.000
 FUZ  HAH   CAH  CAO  120.06  3.000
 FUZ  HAH   CAH  CAC  118.60  3.000
 FUZ  CAO   CAH  CAC  121.34  3.000
 FUZ  HAI   CAI  CAP  119.31  3.000
 FUZ  HAI   CAI  CAD  118.69  3.000
 FUZ  CAP   CAI  CAD  121.99  3.000
 FUZ  HAJA  CAJ  HAJ  105.57  3.000
 FUZ  HAJA  CAJ  CAN  110.13  3.000
 FUZ  HAJ   CAJ  CAN  109.92  3.000
 FUZ  HAJA  CAJ  NAK  111.26  3.000
 FUZ  HAJ   CAJ  NAK  107.27  3.000
 FUZ  CAN   CAJ  NAK  112.42  3.000
 FUZ  CAN   OAL  CAF  107.69  3.000
 FUZ  CAP   CAM  OAB  113.72  3.000
 FUZ  CAP   CAM  OAA  125.08  3.000
 FUZ  OAB   CAM  OAA  121.20  3.000
 FUZ  OAL   CAN  CAJ  117.12  3.000
 FUZ  OAL   CAN  CAG  110.01  3.000
 FUZ  CAJ   CAN  CAG  132.86  3.000
 FUZ  CAP   CAO  NAK  121.97  3.000
 FUZ  CAP   CAO  CAH  117.56  3.000
 FUZ  NAK   CAO  CAH  120.48  3.000
 FUZ  CAO   CAP  CAM  120.88  3.000
 FUZ  CAO   CAP  CAI  119.41  3.000
 FUZ  CAM   CAP  CAI  119.70  3.000
 FUZ  HNAK  NAK  CAO  116.87  3.000
 FUZ  HNAK  NAK  CAJ  118.31  3.000
 FUZ  CAO   NAK  CAJ  124.77  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
 FUZ  CONST_01  CAP   CAO  CAH  CAC     0.00   0.0  0
 FUZ  CONST_02  CAP   CAI  CAD  CAC     0.00   0.0  0
 FUZ  CONST_03  CAO   CAH  CAC  CAD     0.00   0.0  0
 FUZ  CONST_04  CAO   CAP  CAI  CAD     0.00   0.0  0
 FUZ  CONST_05  CAN   OAL  CAF  CAE     0.00   0.0  0
 FUZ  CONST_06  OAL   CAN  CAG  CAE     0.00   0.0  0
 FUZ  CONST_07  CAN   CAG  CAE  CAF     0.00   0.0  0
 FUZ  CONST_08  CAG   CAN  OAL  CAF     0.00   0.0  0
 FUZ  CONST_09  OAL   CAF  CAE  CAG     0.00   0.0  0
 FUZ  CONST_10  CAI   CAD  CAC  CAH     0.00   0.0  0
 FUZ  CONST_11  CAI   CAP  CAO  CAH     0.00   0.0  0
 FUZ  CONST_12  NAK   CAO  CAH  CAC   180.00   0.0  0
 FUZ  CONST_13  CAM   CAP  CAI  CAD   180.00   0.0  0
 FUZ  CONST_14  CAJ   CAN  CAG  CAE   180.00   0.0  0
 FUZ  CONST_15  CAJ   CAN  OAL  CAF   180.00   0.0  0
 FUZ  CONST_16  CAM   CAP  CAO  CAH   180.00   0.0  0
 FUZ  CONST_17  NAK   CAO  CAP  CAI   180.00   0.0  0
 FUZ  CONST_18  HAI   CAI  CAD  CAC   180.00   0.0  0
 FUZ  CONST_19  HAH   CAH  CAC  CAD   180.00   0.0  0
 FUZ  CONST_20  HAG   CAG  CAE  CAF   180.00   0.0  0
 FUZ  CONST_21  HAF   CAF  CAE  CAG   180.00   0.0  0
 FUZ  CONST_22  HAD   CAD  CAC  CAH   180.00   0.0  0
 FUZ  CONST_23  HAC   CAC  CAD  CAI   180.00   0.0  0
 FUZ  CONST_24  HAE   CAE  CAF  OAL   180.00   0.0  0
 FUZ  CONST_25  CAJ   NAK  CAO  CAH     0.00   0.0  0
 FUZ  CONST_26  CAP   CAO  NAK  CAJ   180.00   0.0  0
 FUZ  CONST_27  HNAK  NAK  CAO  CAH   180.00   0.0  0
 FUZ  CONST_28  HOAB  OAB  CAM  CAP   180.00   0.0  0
 FUZ  Var_01    CAI   CAP  CAM  OAA  -179.32  30.0  2
 FUZ  Var_02    NAK   CAJ  CAN  CAG   -10.41  30.0  2
 FUZ  Var_03    CAO   NAK  CAJ  CAN   -75.79  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
 FUZ  plan-1  CAE   0.020
 FUZ  plan-1  CAF   0.020
 FUZ  plan-1  CAG   0.020
 FUZ  plan-1  CAJ   0.020
 FUZ  plan-1  OAL   0.020
 FUZ  plan-1  CAN   0.020
 FUZ  plan-1  HAF   0.020
 FUZ  plan-1  HAG   0.020
 FUZ  plan-1  HAE   0.020
 FUZ  plan-2  CAC   0.020
 FUZ  plan-2  CAD   0.020
 FUZ  plan-2  CAH   0.020
 FUZ  plan-2  CAI   0.020
 FUZ  plan-2  CAM   0.020
 FUZ  plan-2  CAO   0.020
 FUZ  plan-2  CAP   0.020
 FUZ  plan-2  HAC   0.020
 FUZ  plan-2  HAD   0.020
 FUZ  plan-2  HAH   0.020
 FUZ  plan-2  HAI   0.020
 FUZ  plan-2  NAK   0.020
 FUZ  plan-3  CAJ   0.020
 FUZ  plan-3  CAO   0.020
 FUZ  plan-3  NAK   0.020
 FUZ  plan-3  HNAK  0.020
 FUZ  plan-4  OAA   0.020
 FUZ  plan-4  OAB   0.020
 FUZ  plan-4  CAM   0.020
 FUZ  plan-4  CAP   0.020
 FUZ  plan-4  HOAB  0.020

