# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Sat May  2 11:14:21 2020
#   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  26  16  .  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_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  -0.606  -0.5776  -2.2182   0.0567
 FUZ  OAB   O  OC    -1  -0.582  -2.7357  -2.6456   0.3346
 FUZ  CAC   C  CR16   0  -0.248  -2.8122   2.3243  -0.0117
 FUZ  CAD   C  CR16   0  -0.293  -3.7975   1.3607   0.1621
 FUZ  CAE   C  CR15   0  -0.330   4.6174  -0.4199  -0.6066
 FUZ  CAF   C  CR15   0  -0.012   4.1712  -0.7149   0.6354
 FUZ  CAG   C  CR15   0  -0.384   3.5930   0.3717  -1.2124
 FUZ  CAH   C  CR16   0  -0.375  -1.4820   1.9624  -0.1297
 FUZ  CAI   C  CR16   0  -0.285  -3.4167   0.0276   0.2132
 FUZ  CAJ   C  CH2    0  -0.345   1.2989   1.1940  -0.3084
 FUZ  OAL   O  O      0  -0.409   2.9569  -0.1624   0.8398
 FUZ  CAM   C  C      0   0.439  -1.7814  -1.8665   0.1697
 FUZ  CAN   C  CR5    0   0.338   2.6097   0.4969  -0.2890
 FUZ  CAO   C  CR6    0   0.364  -1.0881   0.6111  -0.0738
 FUZ  CAP   C  CR6    0  -0.219  -2.0924  -0.3821   0.1000
 FUZ  HAC   H  HCR6   0   0.244  -3.0767   3.3739  -0.0583
 FUZ  HAD   H  HCR6   0   0.234  -4.8387   1.6404   0.2541
 FUZ  HAG   H  HCR5   0   0.262   3.5869   0.7883  -2.2068
 FUZ  HAH   H  HCR6   0   0.259  -0.7407   2.7382  -0.2690
 FUZ  HAI   H  HCR6   0   0.238  -4.1718  -0.7362   0.3457
 FUZ  HAJ   H  HCH2   0   0.245   1.2481   1.7622  -1.2452
 FUZ  HAJA  H  HCH2   0   0.242   1.2652   1.9383   0.4990
 FUZ  HAE   H  HCR5   0   0.263   5.5541  -0.7282  -1.0415
 FUZ  NAK   N  NH1    0  -0.715   0.2159   0.2566  -0.1863
 FUZ  HAF   H  HCR5   0   0.277   4.5876  -1.2842   1.4504
 FUZ  HNAK  H  HNH1   0   0.397   0.3674  -0.7502  -0.1305

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   deloc     1.259  0.020  1.259
 FUZ  CAM  OAB   deloc     1.243  0.020  1.243
 FUZ  CAH  CAC   aromatic  1.384  0.020  1.384
 FUZ  CAC  CAD   aromatic  1.389  0.020  1.389
 FUZ  CAC  HAC   single    0.930  0.020  1.080
 FUZ  CAI  CAD   aromatic  1.387  0.020  1.387
 FUZ  CAD  HAD   single    0.930  0.020  1.080
 FUZ  CAE  CAF   aromatic  1.352  0.020  1.352
 FUZ  CAE  CAG   aromatic  1.429  0.020  1.429
 FUZ  CAE  HAE   single    0.930  0.020  1.080
 FUZ  CAF  OAL   aromatic  1.350  0.020  1.350
 FUZ  CAF  HAF   single    0.930  0.020  1.080
 FUZ  CAG  CAN   aromatic  1.355  0.020  1.355
 FUZ  CAG  HAG   single    0.930  0.020  1.080
 FUZ  CAO  CAH   aromatic  1.409  0.020  1.409
 FUZ  CAH  HAH   single    0.930  0.020  1.080
 FUZ  CAP  CAI   aromatic  1.391  0.020  1.391
 FUZ  CAI  HAI   single    0.930  0.020  1.080
 FUZ  CAN  CAJ   single    1.485  0.020  1.485
 FUZ  CAJ  NAK   single    1.437  0.020  1.437
 FUZ  CAJ  HAJ   single    0.970  0.020  1.090
 FUZ  CAJ  HAJA  single    0.970  0.020  1.090
 FUZ  NAK  CAO   single    1.356  0.020  1.356
 FUZ  NAK  HNAK  single    0.860  0.020  1.020
 FUZ  OAL  CAN   aromatic  1.352  0.020  1.352
 FUZ  CAM  CAP   single    1.518  0.020  1.518
 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  HAC   CAC  CAH  118.98  3.000
 FUZ  HAC   CAC  CAD  120.28  3.000
 FUZ  CAH   CAC  CAD  120.74  3.000
 FUZ  HAD   CAD  CAI  120.62  3.000
 FUZ  HAD   CAD  CAC  120.92  3.000
 FUZ  CAI   CAD  CAC  118.46  3.000
 FUZ  HAE   CAE  CAG  127.61  3.000
 FUZ  HAE   CAE  CAF  126.51  3.000
 FUZ  CAG   CAE  CAF  105.88  3.000
 FUZ  HAF   CAF  OAL  116.70  3.000
 FUZ  HAF   CAF  CAE  133.02  3.000
 FUZ  OAL   CAF  CAE  110.28  3.000
 FUZ  HAG   CAG  CAN  126.08  3.000
 FUZ  HAG   CAG  CAE  127.51  3.000
 FUZ  CAN   CAG  CAE  106.41  3.000
 FUZ  HAH   CAH  CAO  120.09  3.000
 FUZ  HAH   CAH  CAC  118.82  3.000
 FUZ  CAO   CAH  CAC  121.09  3.000
 FUZ  HAI   CAI  CAP  117.81  3.000
 FUZ  HAI   CAI  CAD  119.42  3.000
 FUZ  CAP   CAI  CAD  122.78  3.000
 FUZ  HAJA  CAJ  HAJ  105.98  3.000
 FUZ  HAJA  CAJ  CAN  109.60  3.000
 FUZ  HAJ   CAJ  CAN  107.17  3.000
 FUZ  HAJA  CAJ  NAK  110.87  3.000
 FUZ  HAJ   CAJ  NAK  112.05  3.000
 FUZ  CAN   CAJ  NAK  110.97  3.000
 FUZ  CAN   OAL  CAF  107.71  3.000
 FUZ  CAP   CAM  OAB  117.50  3.000
 FUZ  CAP   CAM  OAA  117.69  3.000
 FUZ  OAB   CAM  OAA  124.81  3.000
 FUZ  OAL   CAN  CAJ  117.80  3.000
 FUZ  OAL   CAN  CAG  109.72  3.000
 FUZ  CAJ   CAN  CAG  132.47  3.000
 FUZ  CAP   CAO  NAK  120.42  3.000
 FUZ  CAP   CAO  CAH  118.49  3.000
 FUZ  NAK   CAO  CAH  121.09  3.000
 FUZ  CAO   CAP  CAM  122.92  3.000
 FUZ  CAO   CAP  CAI  118.44  3.000
 FUZ  CAM   CAP  CAI  118.64  3.000
 FUZ  HNAK  NAK  CAO  113.36  3.000
 FUZ  HNAK  NAK  CAJ  122.45  3.000
 FUZ  CAO   NAK  CAJ  124.13  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  Var_01    CAI   CAP  CAM  OAA  179.56  30.0  2
 FUZ  Var_02    NAK   CAJ  CAN  CAG  116.09  30.0  2
 FUZ  Var_03    CAO   NAK  CAJ  CAN  174.87  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  HAG   0.020
 FUZ  plan-1  HAE   0.020
 FUZ  plan-1  HAF   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

