# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Thu Apr 30 21:12:28 2020
#   Inital geometry file: a 65 line input string
#   Ligand name: 1-(1-methylindol-3-yl)ethanone
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: Cn1cc(C(C)=O)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
 QPR  QPR  1-(1-methylindol-3-yl)ethanone  ligand  24  13  .  2021-08-20  2021-08-20  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_QPR
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
 QPR  CAA  C  CH3   0  -0.796   3.6024   0.3849  -0.0462
 QPR  CAB  C  CH3   0  -0.530  -1.1462   2.9752  -0.0190
 QPR  CAD  C  CR16  0  -0.258  -1.9846  -2.1409   0.0257
 QPR  CAE  C  CR16  0  -0.278  -2.9269  -1.1025   0.0283
 QPR  CAF  C  CR16  0  -0.366  -0.6264  -1.8806   0.0107
 QPR  CAG  C  CR16  0  -0.307  -2.5298   0.2217   0.0160
 QPR  CAH  C  CR15  0  -0.014   0.8261   1.4562  -0.0239
 QPR  CAI  C  C     0   0.307   2.3968  -0.5227  -0.0267
 QPR  CAJ  C  CR5   0  -0.160   1.0865   0.1011  -0.0177
 QPR  CAK  C  CR56  0   0.081  -0.1963  -0.5503  -0.0020
 QPR  CAL  C  CR56  0   0.361  -1.1616   0.4752   0.0009
 QPR  NAM  N  NR5   0  -0.517  -0.5016   1.6827  -0.0125
 QPR  OAC  O  O     0  -0.429   2.5209  -1.7375  -0.0198
 QPR  H1   H  HCH3  0   0.261   3.6035   1.0515   0.8174
 QPR  H2   H  HCH3  0   0.262   4.5195  -0.2001  -0.0357
 QPR  H3   H  HCH3  0   0.262   3.6001   1.0130  -0.9386
 QPR  H4   H  HCH3  0   0.261  -1.7795   3.0913   0.8595
 QPR  H5   H  HCH3  0   0.270  -0.3883   3.7530  -0.0093
 QPR  H6   H  HCH3  0   0.261  -1.7592   3.0937  -0.9116
 QPR  H7   H  HCR6  0   0.251  -2.3297  -3.1669   0.0362
 QPR  H8   H  HCR6  0   0.254  -3.9828  -1.3394   0.0402
 QPR  H9   H  HCR6  0   0.248   0.0885  -2.6906   0.0086
 QPR  H10  H  HCR6  0   0.271  -3.2576   1.0226   0.0186
 QPR  H11  H  HCR5  0   0.306   1.5176   2.2849  -0.0353

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
 QPR  CAD  CAE  aromatic  1.402  0.020  1.402
 QPR  CAD  CAF  aromatic  1.383  0.020  1.383
 QPR  CAE  CAG  aromatic  1.383  0.020  1.383
 QPR  CAF  CAK  aromatic  1.398  0.020  1.398
 QPR  CAG  CAL  aromatic  1.392  0.020  1.392
 QPR  CAK  CAL  aromatic  1.408  0.020  1.408
 QPR  CAK  CAJ  aromatic  1.439  0.020  1.439
 QPR  CAL  NAM  aromatic  1.376  0.020  1.376
 QPR  OAC  CAI  double    1.221  0.020  1.221
 QPR  CAJ  CAI  single    1.451  0.020  1.451
 QPR  CAJ  CAH  aromatic  1.380  0.020  1.380
 QPR  NAM  CAB  single    1.444  0.020  1.444
 QPR  NAM  CAH  aromatic  1.347  0.020  1.347
 QPR  CAI  CAA  single    1.509  0.020  1.509
 QPR  CAA  H1   single    0.970  0.020  1.090
 QPR  CAA  H2   single    0.970  0.020  1.090
 QPR  CAA  H3   single    0.970  0.020  1.090
 QPR  CAB  H4   single    0.970  0.020  1.090
 QPR  CAB  H5   single    0.970  0.020  1.090
 QPR  CAB  H6   single    0.970  0.020  1.090
 QPR  CAD  H7   single    0.930  0.020  1.080
 QPR  CAE  H8   single    0.930  0.020  1.080
 QPR  CAF  H9   single    0.930  0.020  1.080
 QPR  CAG  H10  single    0.930  0.020  1.080
 QPR  CAH  H11  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
 QPR  H3   CAA  H2   108.62  3.000
 QPR  H3   CAA  H1   107.20  3.000
 QPR  H2   CAA  H1   108.67  3.000
 QPR  H3   CAA  CAI  110.79  3.000
 QPR  H2   CAA  CAI  110.48  3.000
 QPR  H1   CAA  CAI  110.98  3.000
 QPR  H6   CAB  H5   108.79  3.000
 QPR  H6   CAB  H4   108.79  3.000
 QPR  H5   CAB  H4   108.80  3.000
 QPR  H6   CAB  NAM  110.62  3.000
 QPR  H5   CAB  NAM  109.24  3.000
 QPR  H4   CAB  NAM  110.57  3.000
 QPR  H7   CAD  CAF  119.44  3.000
 QPR  H7   CAD  CAE  119.18  3.000
 QPR  CAF  CAD  CAE  121.37  3.000
 QPR  H8   CAE  CAG  119.34  3.000
 QPR  H8   CAE  CAD  119.58  3.000
 QPR  CAG  CAE  CAD  121.08  3.000
 QPR  H9   CAF  CAK  120.66  3.000
 QPR  H9   CAF  CAD  120.58  3.000
 QPR  CAK  CAF  CAD  118.77  3.000
 QPR  H10  CAG  CAL  121.77  3.000
 QPR  H10  CAG  CAE  121.04  3.000
 QPR  CAL  CAG  CAE  117.20  3.000
 QPR  H11  CAH  NAM  120.16  3.000
 QPR  H11  CAH  CAJ  129.28  3.000
 QPR  NAM  CAH  CAJ  110.56  3.000
 QPR  OAC  CAI  CAJ  121.29  3.000
 QPR  CAJ  CAI  CAA  117.57  3.000
 QPR  OAC  CAI  CAA  121.14  3.000
 QPR  CAK  CAJ  CAI  127.62  3.000
 QPR  CAI  CAJ  CAH  126.33  3.000
 QPR  CAK  CAJ  CAH  106.05  3.000
 QPR  CAL  CAK  CAJ  106.35  3.000
 QPR  CAJ  CAK  CAF  134.84  3.000
 QPR  CAL  CAK  CAF  118.82  3.000
 QPR  NAM  CAL  CAK  108.07  3.000
 QPR  NAM  CAL  CAG  129.16  3.000
 QPR  CAK  CAL  CAG  122.77  3.000
 QPR  CAL  NAM  CAH  108.98  3.000
 QPR  CAH  NAM  CAB  126.18  3.000
 QPR  CAL  NAM  CAB  124.84  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
 QPR  CONST_01  CAL  CAG  CAE  CAD     0.00   0.0  0
 QPR  CONST_02  CAL  CAK  CAF  CAD     0.00   0.0  0
 QPR  CONST_03  CAJ  CAK  CAF  CAD   180.00   0.0  0
 QPR  CONST_04  CAK  CAF  CAD  CAE     0.00   0.0  0
 QPR  CONST_05  CAK  CAL  CAG  CAE     0.00   0.0  0
 QPR  CONST_06  NAM  CAL  CAG  CAE   180.00   0.0  0
 QPR  CONST_07  CAG  CAE  CAD  CAF     0.00   0.0  0
 QPR  CONST_08  CAG  CAL  CAK  CAF     0.00   0.0  0
 QPR  CONST_09  NAM  CAL  CAK  CAF   180.00   0.0  0
 QPR  CONST_10  CAH  CAJ  CAK  CAF   180.00   0.0  0
 QPR  CONST_11  CAJ  CAK  CAL  CAG   180.00   0.0  0
 QPR  CONST_12  CAH  NAM  CAL  CAG   180.00   0.0  0
 QPR  CONST_13  CAL  CAK  CAJ  CAH     0.00   0.0  0
 QPR  CONST_14  CAK  CAL  NAM  CAH     0.00   0.0  0
 QPR  CONST_15  NAM  CAL  CAK  CAJ     0.00   0.0  0
 QPR  CONST_16  CAL  NAM  CAH  CAJ     0.00   0.0  0
 QPR  CONST_17  NAM  CAH  CAJ  CAK     0.00   0.0  0
 QPR  CONST_18  CAG  CAL  NAM  CAB     0.00   0.0  0
 QPR  CONST_19  CAK  CAL  NAM  CAB   180.00   0.0  0
 QPR  CONST_20  CAJ  CAH  NAM  CAB   180.00   0.0  0
 QPR  CONST_21  CAI  CAJ  CAK  CAF     0.00   0.0  0
 QPR  CONST_22  CAL  CAK  CAJ  CAI   180.00   0.0  0
 QPR  CONST_23  NAM  CAH  CAJ  CAI   180.00   0.0  0
 QPR  CONST_24  H10  CAG  CAE  CAD   180.00   0.0  0
 QPR  CONST_25  H9   CAF  CAD  CAE   180.00   0.0  0
 QPR  CONST_26  H8   CAE  CAD  CAF   180.00   0.0  0
 QPR  CONST_27  H7   CAD  CAE  CAG   180.00   0.0  0
 QPR  CONST_28  H11  CAH  CAJ  CAK   180.00   0.0  0
 QPR  Var_01    CAK  CAJ  CAI  CAA   179.86  30.0  2
 QPR  Var_02    H4   CAB  NAM  CAH  -121.11  30.0  2
 QPR  Var_03    H1   CAA  CAI  CAJ    58.51  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
 QPR  plan-1  CAB  0.020
 QPR  plan-1  CAD  0.020
 QPR  plan-1  CAE  0.020
 QPR  plan-1  CAF  0.020
 QPR  plan-1  CAG  0.020
 QPR  plan-1  CAH  0.020
 QPR  plan-1  CAI  0.020
 QPR  plan-1  CAJ  0.020
 QPR  plan-1  CAK  0.020
 QPR  plan-1  CAL  0.020
 QPR  plan-1  NAM  0.020
 QPR  plan-1  H7   0.020
 QPR  plan-1  H8   0.020
 QPR  plan-1  H9   0.020
 QPR  plan-1  H10  0.020
 QPR  plan-1  H11  0.020
 QPR  plan-2  CAA  0.020
 QPR  plan-2  CAI  0.020
 QPR  plan-2  CAJ  0.020
 QPR  plan-2  OAC  0.020

