# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Sat Apr 11 03:46:26 2020
#   Inital geometry file: a 71 line input string
#   Ligand name: 4-(1~{H}-indol-3-yl)butan-2-one
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CC(=O)CCc1c[nH]c2ccccc12
#
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
 9BF  9BF  4-(1~{H}-indol-3-yl)butan-2-one  ligand  27  14  .  2021-08-06  2021-08-06  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_9BF
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
 9BF  CAM  C  CH3   0  -0.769   4.3100  -1.0068  -1.2076
 9BF  CAK  C  C     0   0.401   3.5962  -0.2430  -0.1252
 9BF  OAL  O  O     0  -0.411   4.1491   0.0873   0.9007
 9BF  CAJ  C  CH2   0  -0.564   2.1482   0.0688  -0.3960
 9BF  CAI  C  CH2   0  -0.532   1.3893   0.6850   0.7757
 9BF  CAG  C  CR5   0   0.017  -0.0378   0.9559   0.4285
 9BF  CAE  C  CR56  0   0.029  -1.0698  -0.0166   0.2155
 9BF  CAF  C  CR16  0  -0.377  -1.1152  -1.4141   0.2905
 9BF  CAA  C  CR16  0  -0.269  -2.3046  -2.0617   0.0190
 9BF  CAB  C  CR16  0  -0.285  -3.4588  -1.3397  -0.3288
 9BF  CAC  C  CR16  0  -0.306  -3.4466   0.0398  -0.4071
 9BF  CAD  C  CR56  0   0.354  -2.2441   0.6898  -0.1310
 9BF  NAH  N  NR15  0  -0.687  -1.9353   2.0174  -0.1255
 9BF  CAN  C  CR15  0  -0.091  -0.6175   2.1729   0.2086
 9BF  H1   H  HCH3  0   0.271   4.0559  -2.0657  -1.1127
 9BF  H2   H  HCH3  0   0.256   3.9864  -0.6931  -2.1997
 9BF  H3   H  HCH3  0   0.260   5.3902  -0.9052  -1.1236
 9BF  H4   H  HCH2  0   0.276   2.1207   0.7420  -1.2607
 9BF  H5   H  HCH2  0   0.268   1.6610  -0.8485  -0.7433
 9BF  H6   H  HCH2  0   0.239   1.4416   0.0122   1.6365
 9BF  H7   H  HCH2  0   0.248   1.8751   1.6142   1.0791
 9BF  H8   H  HCR6  0   0.239  -0.2321  -1.9824   0.5581
 9BF  H9   H  HCR6  0   0.245  -2.3527  -3.1418   0.0721
 9BF  H10  H  HCR6  0   0.248  -4.3755  -1.8748  -0.5412
 9BF  H11  H  HCR6  0   0.257  -4.3378   0.5930  -0.6754
 9BF  H12  H  HNR5  0   0.407  -2.5708   2.7698  -0.3290
 9BF  H13  H  HCR5  0   0.279  -0.1806   3.1578   0.2675

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
 9BF  OAL  CAK  double    1.211  0.020  1.211
 9BF  CAJ  CAK  single    1.506  0.020  1.506
 9BF  CAJ  CAI  single    1.526  0.020  1.526
 9BF  CAK  CAM  single    1.505  0.020  1.505
 9BF  CAI  CAG  single    1.494  0.020  1.494
 9BF  CAN  CAG  aromatic  1.366  0.020  1.366
 9BF  CAN  NAH  aromatic  1.368  0.020  1.368
 9BF  CAG  CAE  aromatic  1.434  0.020  1.434
 9BF  CAE  CAF  aromatic  1.400  0.020  1.400
 9BF  CAE  CAD  aromatic  1.413  0.020  1.413
 9BF  NAH  CAD  aromatic  1.363  0.020  1.363
 9BF  CAF  CAA  aromatic  1.381  0.020  1.381
 9BF  CAD  CAC  aromatic  1.395  0.020  1.395
 9BF  CAA  CAB  aromatic  1.405  0.020  1.405
 9BF  CAC  CAB  aromatic  1.382  0.020  1.382
 9BF  CAM  H1   single    0.970  0.020  1.090
 9BF  CAM  H2   single    0.970  0.020  1.090
 9BF  CAM  H3   single    0.970  0.020  1.090
 9BF  CAJ  H4   single    0.970  0.020  1.090
 9BF  CAJ  H5   single    0.970  0.020  1.090
 9BF  CAI  H6   single    0.970  0.020  1.090
 9BF  CAI  H7   single    0.970  0.020  1.090
 9BF  CAF  H8   single    0.930  0.020  1.080
 9BF  CAA  H9   single    0.930  0.020  1.080
 9BF  CAB  H10  single    0.930  0.020  1.080
 9BF  CAC  H11  single    0.930  0.020  1.080
 9BF  NAH  H12  single    0.860  0.020  1.020
 9BF  CAN  H13  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
 9BF  H3   CAM  H2   109.77  3.000
 9BF  H3   CAM  H1   108.32  3.000
 9BF  H2   CAM  H1   106.79  3.000
 9BF  H3   CAM  CAK  111.59  3.000
 9BF  H2   CAM  CAK  111.59  3.000
 9BF  H1   CAM  CAK  108.60  3.000
 9BF  CAJ  CAK  OAL  122.33  3.000
 9BF  CAJ  CAK  CAM  115.59  3.000
 9BF  OAL  CAK  CAM  122.08  3.000
 9BF  H5   CAJ  H4   104.66  3.000
 9BF  H5   CAJ  CAI  111.13  3.000
 9BF  H4   CAJ  CAI  110.20  3.000
 9BF  H5   CAJ  CAK  108.14  3.000
 9BF  H4   CAJ  CAK  107.05  3.000
 9BF  CAI  CAJ  CAK  115.07  3.000
 9BF  H7   CAI  H6   106.48  3.000
 9BF  H7   CAI  CAG  109.60  3.000
 9BF  H6   CAI  CAG  109.89  3.000
 9BF  H7   CAI  CAJ  109.63  3.000
 9BF  H6   CAI  CAJ  109.40  3.000
 9BF  CAG  CAI  CAJ  111.71  3.000
 9BF  CAN  CAG  CAE  105.95  3.000
 9BF  CAE  CAG  CAI  126.82  3.000
 9BF  CAN  CAG  CAI  127.21  3.000
 9BF  CAD  CAE  CAF  119.01  3.000
 9BF  CAD  CAE  CAG  107.19  3.000
 9BF  CAF  CAE  CAG  133.80  3.000
 9BF  H8   CAF  CAA  120.28  3.000
 9BF  H8   CAF  CAE  120.68  3.000
 9BF  CAA  CAF  CAE  119.04  3.000
 9BF  H9   CAA  CAB  119.23  3.000
 9BF  H9   CAA  CAF  119.77  3.000
 9BF  CAB  CAA  CAF  121.00  3.000
 9BF  H10  CAB  CAC  119.33  3.000
 9BF  H10  CAB  CAA  119.35  3.000
 9BF  CAC  CAB  CAA  121.32  3.000
 9BF  H11  CAC  CAD  121.38  3.000
 9BF  H11  CAC  CAB  121.12  3.000
 9BF  CAD  CAC  CAB  117.50  3.000
 9BF  NAH  CAD  CAC  130.55  3.000
 9BF  CAC  CAD  CAE  122.14  3.000
 9BF  NAH  CAD  CAE  107.31  3.000
 9BF  H12  NAH  CAN  124.96  3.000
 9BF  H12  NAH  CAD  125.78  3.000
 9BF  CAN  NAH  CAD  109.26  3.000
 9BF  H13  CAN  NAH  120.46  3.000
 9BF  H13  CAN  CAG  129.24  3.000
 9BF  NAH  CAN  CAG  110.30  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
 9BF  CONST_01  CAD  NAH  CAN  CAG     0.00   0.0  0
 9BF  CONST_02  CAA  CAF  CAE  CAG   180.00   0.0  0
 9BF  CONST_03  NAH  CAD  CAE  CAG     0.00   0.0  0
 9BF  CONST_04  CAC  CAD  CAE  CAG   180.00   0.0  0
 9BF  CONST_05  NAH  CAN  CAG  CAE     0.00   0.0  0
 9BF  CONST_06  CAB  CAA  CAF  CAE     0.00   0.0  0
 9BF  CONST_07  CAN  NAH  CAD  CAE     0.00   0.0  0
 9BF  CONST_08  CAB  CAC  CAD  CAE     0.00   0.0  0
 9BF  CONST_09  CAN  CAG  CAE  CAF   180.00   0.0  0
 9BF  CONST_10  NAH  CAD  CAE  CAF   180.00   0.0  0
 9BF  CONST_11  CAC  CAD  CAE  CAF     0.00   0.0  0
 9BF  CONST_12  CAC  CAB  CAA  CAF     0.00   0.0  0
 9BF  CONST_13  CAD  CAE  CAF  CAA     0.00   0.0  0
 9BF  CONST_14  CAD  CAC  CAB  CAA     0.00   0.0  0
 9BF  CONST_15  NAH  CAD  CAC  CAB   180.00   0.0  0
 9BF  CONST_16  CAN  NAH  CAD  CAC   180.00   0.0  0
 9BF  CONST_17  CAN  CAG  CAE  CAD     0.00   0.0  0
 9BF  CONST_18  NAH  CAN  CAG  CAI   180.00   0.0  0
 9BF  CONST_19  CAF  CAE  CAG  CAI     0.00   0.0  0
 9BF  CONST_20  CAD  CAE  CAG  CAI   180.00   0.0  0
 9BF  CONST_21  H12  NAH  CAN  CAG   180.00   0.0  0
 9BF  CONST_22  H8   CAF  CAE  CAG     0.00   0.0  0
 9BF  CONST_23  H13  CAN  CAG  CAE   180.00   0.0  0
 9BF  CONST_24  H9   CAA  CAF  CAE   180.00   0.0  0
 9BF  CONST_25  H11  CAC  CAD  CAE   180.00   0.0  0
 9BF  CONST_26  H10  CAB  CAA  CAF   180.00   0.0  0
 9BF  Var_01    CAN  CAG  CAI  CAJ  -107.59  30.0  2
 9BF  Var_02    CAG  CAI  CAJ  CAK  -179.67  30.0  3
 9BF  Var_03    CAI  CAJ  CAK  CAM   172.61  30.0  1
 9BF  Var_04    H1   CAM  CAK  OAL    99.13  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
 9BF  plan-1  CAI  0.020
 9BF  plan-1  CAG  0.020
 9BF  plan-1  CAE  0.020
 9BF  plan-1  CAF  0.020
 9BF  plan-1  CAA  0.020
 9BF  plan-1  CAB  0.020
 9BF  plan-1  CAC  0.020
 9BF  plan-1  CAD  0.020
 9BF  plan-1  NAH  0.020
 9BF  plan-1  CAN  0.020
 9BF  plan-1  H8   0.020
 9BF  plan-1  H9   0.020
 9BF  plan-1  H10  0.020
 9BF  plan-1  H11  0.020
 9BF  plan-1  H12  0.020
 9BF  plan-1  H13  0.020
 9BF  plan-2  CAM  0.020
 9BF  plan-2  CAK  0.020
 9BF  plan-2  OAL  0.020
 9BF  plan-2  CAJ  0.020

