# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Tue Mar 17 13:33:22 2020
#   Inital geometry file: a 71 line input string
#   Ligand name: furan-2-yl(1H-indol-3-yl)methanone
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: O=C(c1occc1)c2c[nH]c3ccccc23
#
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
 0FR  0FR  furan-2-yl(1H-indol-3-yl)methanone  ligand  25  16  .  2021-08-03  2021-08-03  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_0FR
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
 0FR  CAI  C  CR16  0  -0.294   3.6497   1.0424   0.0281
 0FR  CAH  C  CR16  0  -0.281   4.3242  -0.1630   0.0506
 0FR  CAG  C  CR16  0  -0.255   3.6269  -1.3795   0.0534
 0FR  CAF  C  CR16  0  -0.363   2.2449  -1.4205   0.0332
 0FR  CAE  C  CR56  0   0.074   1.5344  -0.2146   0.0100
 0FR  CAD  C  CR56  0   0.351   2.2599   0.9917   0.0080
 0FR  NAC  N  NR15  0  -0.673   1.3496   2.0185  -0.0167
 0FR  CAB  C  CR15  0  -0.012   0.0988   1.5295  -0.0289
 0FR  CAA  C  CR5   0  -0.153   0.1352   0.1458  -0.0128
 0FR  CAJ  C  C     0   0.270  -0.9602  -0.8062  -0.0228
 0FR  OAP  O  O     0  -0.431  -0.7485  -2.0136  -0.0366
 0FR  CAK  C  CR5   0   0.229  -2.3633  -0.3750  -0.0144
 0FR  OAL  O  O     0  -0.414  -2.7017   0.9334   0.0186
 0FR  CAM  C  CR15  0   0.024  -4.0402   1.0112   0.0220
 0FR  CAN  C  CR15  0  -0.342  -4.5869  -0.2308  -0.0080
 0FR  CAO  C  CR15  0  -0.317  -3.4946  -1.1359  -0.0312
 0FR  H1   H  HCR6  0   0.267   4.1798   1.9860   0.0253
 0FR  H2   H  HCR6  0   0.256   5.4060  -0.1683   0.0658
 0FR  H3   H  HCR6  0   0.252   4.1856  -2.3064   0.0718
 0FR  H4   H  HCR6  0   0.251   1.7286  -2.3688   0.0352
 0FR  H5   H  HNR5  0   0.423   1.5758   3.0004  -0.0265
 0FR  H6   H  HCR5  0   0.302  -0.7348   2.2091  -0.0516
 0FR  H7   H  HCR5  0   0.289  -4.4676   2.0005   0.0467
 0FR  H8   H  HCR5  0   0.275  -5.6380  -0.4674  -0.0117
 0FR  H9   H  HCR5  0   0.274  -3.5408  -2.2121  -0.0576

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
 0FR  NAC  CAB  aromatic  1.343  0.020  1.343
 0FR  NAC  CAD  aromatic  1.372  0.020  1.372
 0FR  CAB  CAA  aromatic  1.384  0.020  1.384
 0FR  CAN  CAO  aromatic  1.419  0.020  1.419
 0FR  CAN  CAM  aromatic  1.357  0.020  1.357
 0FR  CAO  CAK  aromatic  1.363  0.020  1.363
 0FR  CAD  CAI  aromatic  1.391  0.020  1.391
 0FR  CAD  CAE  aromatic  1.408  0.020  1.408
 0FR  CAI  CAH  aromatic  1.382  0.020  1.382
 0FR  CAA  CAE  aromatic  1.445  0.020  1.445
 0FR  CAA  CAJ  single    1.451  0.020  1.451
 0FR  CAM  OAL  aromatic  1.341  0.020  1.341
 0FR  CAE  CAF  aromatic  1.400  0.020  1.400
 0FR  CAH  CAG  aromatic  1.402  0.020  1.402
 0FR  CAK  CAJ  single    1.468  0.020  1.468
 0FR  CAK  OAL  aromatic  1.352  0.020  1.352
 0FR  CAJ  OAP  double    1.226  0.020  1.226
 0FR  CAF  CAG  aromatic  1.383  0.020  1.383
 0FR  CAI  H1   single    0.930  0.020  1.080
 0FR  CAH  H2   single    0.930  0.020  1.080
 0FR  CAG  H3   single    0.930  0.020  1.080
 0FR  CAF  H4   single    0.930  0.020  1.080
 0FR  NAC  H5   single    0.860  0.020  1.020
 0FR  CAB  H6   single    0.930  0.020  1.080
 0FR  CAM  H7   single    0.930  0.020  1.080
 0FR  CAN  H8   single    0.930  0.020  1.080
 0FR  CAO  H9   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
 0FR  H1   CAI  CAD  121.41  3.000
 0FR  H1   CAI  CAH  121.44  3.000
 0FR  CAD  CAI  CAH  117.15  3.000
 0FR  H2   CAH  CAG  119.54  3.000
 0FR  H2   CAH  CAI  119.51  3.000
 0FR  CAG  CAH  CAI  120.95  3.000
 0FR  H3   CAG  CAF  119.39  3.000
 0FR  H3   CAG  CAH  119.09  3.000
 0FR  CAF  CAG  CAH  121.52  3.000
 0FR  H4   CAF  CAE  120.92  3.000
 0FR  H4   CAF  CAG  120.27  3.000
 0FR  CAE  CAF  CAG  118.81  3.000
 0FR  CAA  CAE  CAD  106.58  3.000
 0FR  CAA  CAE  CAF  134.96  3.000
 0FR  CAD  CAE  CAF  118.46  3.000
 0FR  NAC  CAD  CAE  107.41  3.000
 0FR  CAE  CAD  CAI  123.11  3.000
 0FR  NAC  CAD  CAI  129.48  3.000
 0FR  H5   NAC  CAB  124.31  3.000
 0FR  H5   NAC  CAD  125.47  3.000
 0FR  CAB  NAC  CAD  110.22  3.000
 0FR  H6   CAB  CAA  130.70  3.000
 0FR  H6   CAB  NAC  119.46  3.000
 0FR  CAA  CAB  NAC  109.83  3.000
 0FR  CAJ  CAA  CAB  129.48  3.000
 0FR  CAJ  CAA  CAE  124.56  3.000
 0FR  CAB  CAA  CAE  105.96  3.000
 0FR  CAK  CAJ  OAP  117.03  3.000
 0FR  OAP  CAJ  CAA  121.05  3.000
 0FR  CAK  CAJ  CAA  121.92  3.000
 0FR  CAO  CAK  OAL  109.44  3.000
 0FR  OAL  CAK  CAJ  121.58  3.000
 0FR  CAO  CAK  CAJ  128.98  3.000
 0FR  CAM  OAL  CAK  107.82  3.000
 0FR  H7   CAM  CAN  132.89  3.000
 0FR  H7   CAM  OAL  116.68  3.000
 0FR  CAN  CAM  OAL  110.43  3.000
 0FR  H8   CAN  CAO  127.66  3.000
 0FR  H8   CAN  CAM  126.44  3.000
 0FR  CAO  CAN  CAM  105.90  3.000
 0FR  H9   CAO  CAN  127.20  3.000
 0FR  H9   CAO  CAK  126.39  3.000
 0FR  CAN  CAO  CAK  106.41  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
 0FR  CONST_01  CAB  NAC  CAD  CAI  180.00   0.0  0
 0FR  CONST_02  CAA  CAE  CAD  CAI  180.00   0.0  0
 0FR  CONST_03  CAF  CAE  CAD  CAI    0.00   0.0  0
 0FR  CONST_04  CAF  CAG  CAH  CAI    0.00   0.0  0
 0FR  CONST_05  NAC  CAD  CAI  CAH  180.00   0.0  0
 0FR  CONST_06  CAE  CAD  CAI  CAH    0.00   0.0  0
 0FR  CONST_07  CAE  CAF  CAG  CAH    0.00   0.0  0
 0FR  CONST_08  CAD  CAI  CAH  CAG    0.00   0.0  0
 0FR  CONST_09  CAD  CAE  CAF  CAG    0.00   0.0  0
 0FR  CONST_10  CAA  CAE  CAF  CAG  180.00   0.0  0
 0FR  CONST_11  NAC  CAD  CAE  CAF  180.00   0.0  0
 0FR  CONST_12  CAB  CAA  CAE  CAF  180.00   0.0  0
 0FR  CONST_13  CAB  NAC  CAD  CAE    0.00   0.0  0
 0FR  CONST_14  NAC  CAB  CAA  CAE    0.00   0.0  0
 0FR  CONST_15  CAA  CAB  NAC  CAD    0.00   0.0  0
 0FR  CONST_16  CAB  CAA  CAE  CAD    0.00   0.0  0
 0FR  CONST_17  CAA  CAE  CAD  NAC    0.00   0.0  0
 0FR  CONST_18  CAM  CAN  CAO  CAK    0.00   0.0  0
 0FR  CONST_19  CAN  CAM  OAL  CAK    0.00   0.0  0
 0FR  CONST_20  CAO  CAN  CAM  OAL    0.00   0.0  0
 0FR  CONST_21  CAN  CAO  CAK  OAL    0.00   0.0  0
 0FR  CONST_22  CAO  CAK  OAL  CAM    0.00   0.0  0
 0FR  CONST_23  CAJ  CAA  CAE  CAF    0.00   0.0  0
 0FR  CONST_24  CAJ  CAA  CAE  CAD  180.00   0.0  0
 0FR  CONST_25  CAJ  CAA  CAB  NAC  180.00   0.0  0
 0FR  CONST_26  CAN  CAO  CAK  CAJ  180.00   0.0  0
 0FR  CONST_27  CAM  OAL  CAK  CAJ  180.00   0.0  0
 0FR  CONST_28  H5   NAC  CAD  CAI    0.00   0.0  0
 0FR  CONST_29  H3   CAG  CAH  CAI  180.00   0.0  0
 0FR  CONST_30  H4   CAF  CAG  CAH  180.00   0.0  0
 0FR  CONST_31  H1   CAI  CAH  CAG  180.00   0.0  0
 0FR  CONST_32  H2   CAH  CAG  CAF  180.00   0.0  0
 0FR  CONST_33  H6   CAB  CAA  CAE  180.00   0.0  0
 0FR  CONST_34  H8   CAN  CAO  CAK  180.00   0.0  0
 0FR  CONST_35  H7   CAM  OAL  CAK  180.00   0.0  0
 0FR  CONST_36  H9   CAO  CAK  OAL  180.00   0.0  0
 0FR  Var_01    CAK  CAJ  CAA  CAE  178.54  30.0  2
 0FR  Var_02    CAO  CAK  CAJ  CAA  179.50  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
 0FR  plan-1  CAJ  0.020
 0FR  plan-1  CAK  0.020
 0FR  plan-1  OAL  0.020
 0FR  plan-1  CAM  0.020
 0FR  plan-1  CAN  0.020
 0FR  plan-1  CAO  0.020
 0FR  plan-1  H7   0.020
 0FR  plan-1  H8   0.020
 0FR  plan-1  H9   0.020
 0FR  plan-2  CAI  0.020
 0FR  plan-2  CAH  0.020
 0FR  plan-2  CAG  0.020
 0FR  plan-2  CAF  0.020
 0FR  plan-2  CAE  0.020
 0FR  plan-2  CAD  0.020
 0FR  plan-2  NAC  0.020
 0FR  plan-2  CAB  0.020
 0FR  plan-2  CAA  0.020
 0FR  plan-2  CAJ  0.020
 0FR  plan-2  H1   0.020
 0FR  plan-2  H2   0.020
 0FR  plan-2  H3   0.020
 0FR  plan-2  H4   0.020
 0FR  plan-2  H5   0.020
 0FR  plan-2  H6   0.020
 0FR  plan-3  CAA  0.020
 0FR  plan-3  CAJ  0.020
 0FR  plan-3  OAP  0.020
 0FR  plan-3  CAK  0.020

