# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Sat May  9 03:01:17 2020
#   Inital geometry file: a 59 line input string
#   Ligand name: 2-(1-benzofuran-2-yl)-1H-imidazole
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: [nH]1ccnc1c2oc3ccccc3c2
#
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
 XCG  XCG  2-(1-benzofuran-2-yl)-1H-imidazole  ligand  22  14  .  2021-08-24  2021-08-24  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_XCG
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
 XCG  CAE  C  CR15  0  -0.401  -0.2528  -1.3535   0.0017
 XCG  CAM  C  CR56  0   0.073  -1.5939  -0.8487   0.0033
 XCG  CAC  C  CR16  0  -0.345  -2.8697  -1.4169   0.0027
 XCG  CAA  C  CR16  0  -0.260  -3.9634  -0.5693   0.0041
 XCG  CAB  C  CR16  0  -0.274  -3.8063   0.8231   0.0061
 XCG  CAD  C  CR16  0  -0.344  -2.5495   1.4092   0.0071
 XCG  CAN  C  CR56  0   0.362  -1.4716   0.5434   0.0059
 XCG  OAJ  O  O     0  -0.471  -0.1644   0.8926   0.0059
 XCG  CAL  C  CR5   0   0.382   0.5510  -0.2637   0.0030
 XCG  CAK  C  CR5   0   0.352   1.9860  -0.1391   0.0022
 XCG  NAH  N  NR15  0  -0.609   2.6392   1.0452   0.0163
 XCG  CAF  C  CR15  0  -0.095   3.9727   0.7778   0.0112
 XCG  CAG  C  CR15  0  -0.220   4.0681  -0.5877  -0.0083
 XCG  NAI  N  N     0  -0.445   2.8284  -1.1473  -0.0138
 XCG  HAE  H  HCR5  0   0.267   0.0678  -2.3825  -0.0006
 XCG  HAC  H  HCR6  0   0.260  -2.9996  -2.4912   0.0010
 XCG  HAA  H  HCR6  0   0.258  -4.9621  -0.9861   0.0034
 XCG  HAB  H  HCR6  0   0.263  -4.6828   1.4570   0.0063
 XCG  HAD  H  HCR6  0   0.272  -2.4224   2.4835   0.0083
 XCG  HAH  H  HNR5  0   0.426   2.2260   1.9653   0.0404
 XCG  HAF  H  HCR5  0   0.292   4.7161   1.5558   0.0206
 XCG  HAG  H  HCR5  0   0.255   4.9640  -1.1882  -0.0186

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
 XCG  CAE  CAM  aromatic  1.433  0.020  1.433
 XCG  CAE  CAL  aromatic  1.354  0.020  1.354
 XCG  CAM  CAC  aromatic  1.397  0.020  1.397
 XCG  CAM  CAN  aromatic  1.398  0.020  1.398
 XCG  CAC  CAA  aromatic  1.384  0.020  1.384
 XCG  CAA  CAB  aromatic  1.401  0.020  1.401
 XCG  CAB  CAD  aromatic  1.387  0.020  1.387
 XCG  CAD  CAN  aromatic  1.383  0.020  1.383
 XCG  CAN  OAJ  aromatic  1.353  0.020  1.353
 XCG  OAJ  CAL  aromatic  1.360  0.020  1.360
 XCG  CAL  CAK  single    1.440  0.020  1.440
 XCG  CAK  NAH  aromatic  1.353  0.020  1.353
 XCG  CAK  NAI  aromatic  1.314  0.020  1.314
 XCG  NAH  CAF  aromatic  1.360  0.020  1.360
 XCG  CAF  CAG  aromatic  1.369  0.020  1.369
 XCG  CAG  NAI  aromatic  1.360  0.020  1.360
 XCG  CAE  HAE  single    0.930  0.020  1.080
 XCG  CAC  HAC  single    0.930  0.020  1.080
 XCG  CAA  HAA  single    0.930  0.020  1.080
 XCG  CAB  HAB  single    0.930  0.020  1.080
 XCG  CAD  HAD  single    0.930  0.020  1.080
 XCG  NAH  HAH  single    0.860  0.020  1.020
 XCG  CAF  HAF  single    0.930  0.020  1.080
 XCG  CAG  HAG  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
 XCG  HAE  CAE  CAL  126.28  3.000
 XCG  HAE  CAE  CAM  127.93  3.000
 XCG  CAL  CAE  CAM  105.79  3.000
 XCG  CAN  CAM  CAC  119.03  3.000
 XCG  CAN  CAM  CAE  105.61  3.000
 XCG  CAC  CAM  CAE  135.37  3.000
 XCG  HAC  CAC  CAA  120.88  3.000
 XCG  HAC  CAC  CAM  120.90  3.000
 XCG  CAA  CAC  CAM  118.22  3.000
 XCG  HAA  CAA  CAB  119.09  3.000
 XCG  HAA  CAA  CAC  119.57  3.000
 XCG  CAB  CAA  CAC  121.34  3.000
 XCG  HAB  CAB  CAD  119.12  3.000
 XCG  HAB  CAB  CAA  119.44  3.000
 XCG  CAD  CAB  CAA  121.44  3.000
 XCG  HAD  CAD  CAN  122.02  3.000
 XCG  HAD  CAD  CAB  121.75  3.000
 XCG  CAN  CAD  CAB  116.23  3.000
 XCG  OAJ  CAN  CAD  126.28  3.000
 XCG  OAJ  CAN  CAM  109.97  3.000
 XCG  CAD  CAN  CAM  123.75  3.000
 XCG  CAL  OAJ  CAN  106.79  3.000
 XCG  CAK  CAL  OAJ  116.79  3.000
 XCG  CAK  CAL  CAE  131.37  3.000
 XCG  OAJ  CAL  CAE  111.84  3.000
 XCG  NAI  CAK  NAH  111.25  3.000
 XCG  NAI  CAK  CAL  124.92  3.000
 XCG  NAH  CAK  CAL  123.84  3.000
 XCG  HAH  NAH  CAF  125.51  3.000
 XCG  HAH  NAH  CAK  126.94  3.000
 XCG  CAF  NAH  CAK  107.54  3.000
 XCG  HAF  CAF  CAG  132.31  3.000
 XCG  HAF  CAF  NAH  122.36  3.000
 XCG  CAG  CAF  NAH  105.33  3.000
 XCG  HAG  CAG  NAI  121.87  3.000
 XCG  HAG  CAG  CAF  127.83  3.000
 XCG  NAI  CAG  CAF  110.30  3.000
 XCG  CAG  NAI  CAK  105.58  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
 XCG  CONST_01  CAA  CAC  CAM  CAE  180.00  0.0  0
 XCG  CONST_02  CAD  CAN  CAM  CAE  180.00  0.0  0
 XCG  CONST_03  OAJ  CAN  CAM  CAE    0.00  0.0  0
 XCG  CONST_04  CAN  OAJ  CAL  CAE    0.00  0.0  0
 XCG  CONST_05  NAH  CAK  CAL  CAE  180.00  0.0  0
 XCG  CONST_06  NAI  CAK  CAL  CAE    0.00  0.0  0
 XCG  CONST_07  OAJ  CAL  CAE  CAM    0.00  0.0  0
 XCG  CONST_08  CAK  CAL  CAE  CAM  180.00  0.0  0
 XCG  CONST_09  CAB  CAA  CAC  CAM    0.00  0.0  0
 XCG  CONST_10  CAB  CAD  CAN  CAM    0.00  0.0  0
 XCG  CONST_11  CAL  OAJ  CAN  CAM    0.00  0.0  0
 XCG  CONST_12  CAL  CAE  CAM  CAC  180.00  0.0  0
 XCG  CONST_13  CAD  CAN  CAM  CAC    0.00  0.0  0
 XCG  CONST_14  OAJ  CAN  CAM  CAC  180.00  0.0  0
 XCG  CONST_15  CAD  CAB  CAA  CAC    0.00  0.0  0
 XCG  CONST_16  CAN  CAM  CAC  CAA    0.00  0.0  0
 XCG  CONST_17  CAN  CAD  CAB  CAA    0.00  0.0  0
 XCG  CONST_18  OAJ  CAN  CAD  CAB  180.00  0.0  0
 XCG  CONST_19  CAL  OAJ  CAN  CAD  180.00  0.0  0
 XCG  CONST_20  CAL  CAE  CAM  CAN    0.00  0.0  0
 XCG  CONST_21  CAK  CAL  OAJ  CAN  180.00  0.0  0
 XCG  CONST_22  NAH  CAK  CAL  OAJ    0.00  0.0  0
 XCG  CONST_23  NAI  CAK  CAL  OAJ  180.00  0.0  0
 XCG  CONST_24  CAF  NAH  CAK  CAL  180.00  0.0  0
 XCG  CONST_25  CAG  NAI  CAK  CAL  180.00  0.0  0
 XCG  CONST_26  CAG  CAF  NAH  CAK    0.00  0.0  0
 XCG  CONST_27  CAF  CAG  NAI  CAK    0.00  0.0  0
 XCG  CONST_28  CAG  NAI  CAK  NAH    0.00  0.0  0
 XCG  CONST_29  NAI  CAG  CAF  NAH    0.00  0.0  0
 XCG  CONST_30  NAI  CAK  NAH  CAF    0.00  0.0  0
 XCG  CONST_31  HAC  CAC  CAM  CAE    0.00  0.0  0
 XCG  CONST_32  HAA  CAA  CAC  CAM  180.00  0.0  0
 XCG  CONST_33  HAD  CAD  CAN  CAM  180.00  0.0  0
 XCG  CONST_34  HAE  CAE  CAM  CAC    0.00  0.0  0
 XCG  CONST_35  HAB  CAB  CAA  CAC  180.00  0.0  0
 XCG  CONST_36  HAH  NAH  CAK  CAL    0.00  0.0  0
 XCG  CONST_37  HAF  CAF  NAH  CAK  180.00  0.0  0
 XCG  CONST_38  HAG  CAG  NAI  CAK  180.00  0.0  0

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
 XCG  plan-1  CAL  0.020
 XCG  plan-1  CAK  0.020
 XCG  plan-1  NAH  0.020
 XCG  plan-1  CAF  0.020
 XCG  plan-1  CAG  0.020
 XCG  plan-1  NAI  0.020
 XCG  plan-1  HAH  0.020
 XCG  plan-1  HAF  0.020
 XCG  plan-1  HAG  0.020
 XCG  plan-2  CAE  0.020
 XCG  plan-2  CAM  0.020
 XCG  plan-2  CAC  0.020
 XCG  plan-2  CAA  0.020
 XCG  plan-2  CAB  0.020
 XCG  plan-2  CAD  0.020
 XCG  plan-2  CAN  0.020
 XCG  plan-2  OAJ  0.020
 XCG  plan-2  CAL  0.020
 XCG  plan-2  CAK  0.020
 XCG  plan-2  HAE  0.020
 XCG  plan-2  HAC  0.020
 XCG  plan-2  HAA  0.020
 XCG  plan-2  HAB  0.020
 XCG  plan-2  HAD  0.020

