# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Wed Apr 29 04:02:30 2020
#   Inital geometry file: a 69 line input string
#   Ligand name: 5-(2-chloro-4-nitrophenyl)furan-2-carboxylic acid
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: OC(=O)c1oc(cc1)c2ccc(cc2Cl)[N+]([O-])=O
#
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
 A05  A05  '5-(2-chloro-4-nitrophenyl)furan-2-carboxylic acid'  ligand  24  18  .  2021-08-06  2021-08-06  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as GRAND
;

data_comp_A05
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
 A05  OAN   O   OH1    0  -0.590   3.9770   2.1816  -0.6306
 A05  CAB   C   C      0   0.460   4.3602   1.0335  -0.0988
 A05  OAO   O   O      0  -0.431   5.5055   0.7101   0.1021
 A05  CAA   C   CR5    0   0.244   3.2360   0.1640   0.2389
 A05  OAM   O   O      0  -0.420   1.9788   0.5683  -0.0134
 A05  CAD   C   CR15   0  -0.287   3.2263  -1.0758   0.7978
 A05  CAE   C   CR15   0  -0.356   1.8679  -1.4540   0.8876
 A05  CAC   C   CR5    0   0.422   1.1425  -0.4114   0.3769
 A05  CAG   C   CR6    0   0.109  -0.2749  -0.1167   0.2327
 A05  CAK   C   CR16   0  -0.303  -0.6853   1.2222   0.2047
 A05  CAH   C   CR16   0  -0.241  -2.0111   1.5783   0.0735
 A05  CAF   C   CR6    0   0.245  -2.9599   0.5743  -0.0287
 A05  NAL   N   N      1   0.330  -4.3657   0.9259  -0.1611
 A05  OAQ   O   O     -1  -0.369  -4.6482   2.0981  -0.2227
 A05  OAP   O   O      0  -0.371  -5.1734   0.0290  -0.2015
 A05  CAI   C   CR16   0  -0.201  -2.6040  -0.7621  -0.0122
 A05  CAJ   C   CR6    0  -0.131  -1.2681  -1.0973   0.1149
 A05  CLAR  CL  CL     0  -0.095  -0.8821  -2.7772   0.0794
 A05  HOAN  H   HOH1   0   0.495   4.7516   2.7265  -0.8373
 A05  HAD   H   HCR5   0   0.289   4.0847  -1.6485   1.1079
 A05  HAE   H   HCR5   0   0.281   1.4905  -2.3693   1.3068
 A05  HAK   H   HCR6   0   0.290   0.0478   2.0096   0.3007
 A05  HAH   H   HCR6   0   0.309  -2.2856   2.6224   0.0625
 A05  HAI   H   HCR6   0   0.322  -3.3456  -1.5418  -0.1039

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
 A05  OAN  CAB   single    1.322  0.020  1.322
 A05  OAN  HOAN  single    0.850  0.020  0.980
 A05  CAB  OAO   double    1.207  0.020  1.207
 A05  CAB  CAA   single    1.461  0.020  1.461
 A05  CAA  OAM   aromatic  1.345  0.020  1.345
 A05  CAA  CAD   aromatic  1.360  0.020  1.360
 A05  OAM  CAC   aromatic  1.346  0.020  1.346
 A05  CAD  CAE   aromatic  1.413  0.020  1.413
 A05  CAD  HAD   single    0.930  0.020  1.080
 A05  CAE  CAC   aromatic  1.369  0.020  1.369
 A05  CAE  HAE   single    0.930  0.020  1.080
 A05  CAC  CAG   single    1.455  0.020  1.455
 A05  CAG  CAK   aromatic  1.401  0.020  1.401
 A05  CAG  CAJ   aromatic  1.401  0.020  1.401
 A05  CAK  CAH   aromatic  1.379  0.020  1.379
 A05  CAK  HAK   single    0.930  0.020  1.080
 A05  CAH  CAF   aromatic  1.385  0.020  1.385
 A05  CAH  HAH   single    0.930  0.020  1.080
 A05  CAF  NAL   single    1.455  0.020  1.455
 A05  CAF  CAI   aromatic  1.383  0.020  1.383
 A05  NAL  OAQ   single    1.207  0.020  1.207
 A05  NAL  OAP   double    1.208  0.020  1.208
 A05  CAI  CAJ   aromatic  1.383  0.020  1.383
 A05  CAI  HAI   single    0.930  0.020  1.080
 A05  CAJ  CLAR  single    1.724  0.020  1.724

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
 A05  HOAN  OAN  CAB  110.02  3.000
 A05  CAA   CAB  OAO  122.16  3.000
 A05  CAA   CAB  OAN  112.76  3.000
 A05  OAO   CAB  OAN  125.08  3.000
 A05  CAD   CAA  OAM  110.16  3.000
 A05  CAD   CAA  CAB  130.03  3.000
 A05  OAM   CAA  CAB  119.82  3.000
 A05  CAC   OAM  CAA  107.92  3.000
 A05  HAD   CAD  CAE  127.25  3.000
 A05  HAD   CAD  CAA  126.67  3.000
 A05  CAE   CAD  CAA  106.08  3.000
 A05  HAE   CAE  CAC  127.44  3.000
 A05  HAE   CAE  CAD  126.16  3.000
 A05  CAC   CAE  CAD  106.37  3.000
 A05  CAG   CAC  CAE  135.03  3.000
 A05  CAG   CAC  OAM  115.42  3.000
 A05  CAE   CAC  OAM  109.47  3.000
 A05  CAJ   CAG  CAK  117.37  3.000
 A05  CAJ   CAG  CAC  123.87  3.000
 A05  CAK   CAG  CAC  118.76  3.000
 A05  HAK   CAK  CAH  118.21  3.000
 A05  HAK   CAK  CAG  119.75  3.000
 A05  CAH   CAK  CAG  122.04  3.000
 A05  HAH   CAH  CAF  121.74  3.000
 A05  HAH   CAH  CAK  119.68  3.000
 A05  CAF   CAH  CAK  118.58  3.000
 A05  CAI   CAF  NAL  118.89  3.000
 A05  CAI   CAF  CAH  121.55  3.000
 A05  NAL   CAF  CAH  119.56  3.000
 A05  OAP   NAL  OAQ  124.26  3.000
 A05  OAP   NAL  CAF  118.02  3.000
 A05  OAQ   NAL  CAF  117.73  3.000
 A05  HAI   CAI  CAJ  119.74  3.000
 A05  HAI   CAI  CAF  121.32  3.000
 A05  CAJ   CAI  CAF  118.94  3.000
 A05  CLAR  CAJ  CAI  116.78  3.000
 A05  CLAR  CAJ  CAG  121.68  3.000
 A05  CAI   CAJ  CAG  121.53  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
 A05  CONST_01  CAE   CAC  OAM  CAA    0.00   0.0  0
 A05  CONST_02  CAG   CAC  OAM  CAA  180.00   0.0  0
 A05  CONST_03  CAC   CAE  CAD  CAA    0.00   0.0  0
 A05  CONST_04  CAE   CAD  CAA  OAM    0.00   0.0  0
 A05  CONST_05  CAD   CAE  CAC  OAM    0.00   0.0  0
 A05  CONST_08  CAC   OAM  CAA  CAD    0.00   0.0  0
 A05  CONST_09  CAG   CAC  CAE  CAD  180.00   0.0  0
 A05  CONST_12  CAH   CAK  CAG  CAC  180.00   0.0  0
 A05  CONST_13  CAI   CAJ  CAG  CAC  180.00   0.0  0
 A05  CONST_14  CAF   CAH  CAK  CAG    0.00   0.0  0
 A05  CONST_15  CAF   CAI  CAJ  CAG    0.00   0.0  0
 A05  CONST_16  CAI   CAJ  CAG  CAK    0.00   0.0  0
 A05  CONST_17  CAI   CAF  CAH  CAK    0.00   0.0  0
 A05  CONST_18  CAJ   CAG  CAK  CAH    0.00   0.0  0
 A05  CONST_19  CAJ   CAI  CAF  CAH    0.00   0.0  0
 A05  CONST_20  CAC   OAM  CAA  CAB  180.00   0.0  0
 A05  CONST_21  CAE   CAD  CAA  CAB  180.00   0.0  0
 A05  CONST_22  CLAR  CAJ  CAG  CAC    0.00   0.0  0
 A05  CONST_23  CLAR  CAJ  CAG  CAK  180.00   0.0  0
 A05  CONST_24  NAL   CAF  CAH  CAK  180.00   0.0  0
 A05  CONST_25  CLAR  CAJ  CAI  CAF  180.00   0.0  0
 A05  CONST_26  CAJ   CAI  CAF  NAL  180.00   0.0  0
 A05  CONST_27  HAE   CAE  CAD  CAA  180.00   0.0  0
 A05  CONST_28  HAD   CAD  CAA  OAM  180.00   0.0  0
 A05  CONST_29  HAK   CAK  CAG  CAC    0.00   0.0  0
 A05  CONST_30  HAH   CAH  CAK  CAG  180.00   0.0  0
 A05  CONST_31  HAI   CAI  CAJ  CAG  180.00   0.0  0
 A05  CONST_32  OAQ   NAL  CAF  CAH    0.00   0.0  0
 A05  CONST_33  OAP   NAL  CAF  CAH  180.00   0.0  0
 A05  CONST_34  CAI   CAF  NAL  OAQ  180.00   0.0  0
 A05  CONST_35  CAI   CAF  NAL  OAP    0.00   0.0  0
 A05  CONST_36  HOAN  OAN  CAB  CAA  180.00   0.0  0
 A05  Var_01    OAM   CAA  CAB  OAN    0.60  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
 A05  plan-1  CAB   0.020
 A05  plan-1  CAA   0.020
 A05  plan-1  OAM   0.020
 A05  plan-1  CAD   0.020
 A05  plan-1  CAE   0.020
 A05  plan-1  CAC   0.020
 A05  plan-1  CAG   0.020
 A05  plan-1  HAD   0.020
 A05  plan-1  HAE   0.020
 A05  plan-2  CAC   0.020
 A05  plan-2  CAG   0.020
 A05  plan-2  CAK   0.020
 A05  plan-2  CAH   0.020
 A05  plan-2  CAF   0.020
 A05  plan-2  NAL   0.020
 A05  plan-2  CAI   0.020
 A05  plan-2  CAJ   0.020
 A05  plan-2  CLAR  0.020
 A05  plan-2  HAK   0.020
 A05  plan-2  HAH   0.020
 A05  plan-2  HAI   0.020
 A05  plan-3  CAF   0.020
 A05  plan-3  NAL   0.020
 A05  plan-3  OAQ   0.020
 A05  plan-3  OAP   0.020
 A05  plan-4  OAN   0.020
 A05  plan-4  CAB   0.020
 A05  plan-4  OAO   0.020
 A05  plan-4  CAA   0.020
 A05  plan-4  HOAN  0.020

