# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Tue Apr  7 17:53:29 2020
#   Inital geometry file: a 59 line input string
#   Ligand name: 1-(1~{H}-indol-3-yl)ethanone
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CC(=O)c1c[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
 5RN  5RN  1-(1~{H}-indol-3-yl)ethanone  ligand  21  12  .  2021-08-04  2021-08-04  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as GRAND
;

data_comp_5RN
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
 5RN  CAA  C  CH3   0  -0.778   3.5668   0.1555   0.0022
 5RN  CAI  C  C     0   0.303   2.2244  -0.5353  -0.0129
 5RN  OAB  O  O     0  -0.436   2.1713  -1.7564  -0.0262
 5RN  CAJ  C  CR5   0  -0.160   1.0171   0.2667  -0.0102
 5RN  CAL  C  CR56  0   0.079  -0.3428  -0.2147  -0.0119
 5RN  CAF  C  CR16  0  -0.361  -0.9403  -1.4797  -0.0146
 5RN  CAD  C  CR16  0  -0.257  -2.3204  -1.5638  -0.0133
 5RN  CAC  C  CR16  0  -0.280  -3.1229  -0.4136  -0.0090
 5RN  CAE  C  CR16  0  -0.296  -2.5599   0.8485  -0.0065
 5RN  CAK  C  CR56  0   0.349  -1.1710   0.9242  -0.0082
 5RN  NAH  N  NR15  0  -0.674  -0.3540   2.0283  -0.0052
 5RN  CAG  C  CR15  0  -0.016   0.9348   1.6453  -0.0064
 5RN  H1   H  HCH3  0   0.247   3.5161   1.2408   0.0221
 5RN  H2   H  HCH3  0   0.266   4.1302  -0.1746   0.8760
 5RN  H3   H  HCH3  0   0.266   4.1361  -0.1432  -0.8789
 5RN  H4   H  HCR6  0   0.249  -0.3358  -2.3752  -0.0172
 5RN  H5   H  HCR6  0   0.251  -2.7939  -2.5373  -0.0153
 5RN  H6   H  HCR6  0   0.255  -4.2000  -0.5156  -0.0072
 5RN  H7   H  HCR6  0   0.267  -3.1752   1.7388  -0.0015
 5RN  H8   H  HNR5  0   0.422  -0.6649   2.9868  -0.0049
 5RN  H9   H  HCR5  0   0.305   1.7177   2.3860  -0.0032

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
 5RN  OAB  CAI  double    1.222  0.020  1.222
 5RN  CAA  CAI  single    1.510  0.020  1.510
 5RN  CAI  CAJ  single    1.449  0.020  1.449
 5RN  CAF  CAD  aromatic  1.383  0.020  1.383
 5RN  CAF  CAL  aromatic  1.399  0.020  1.399
 5RN  CAJ  CAL  aromatic  1.443  0.020  1.443
 5RN  CAJ  CAG  aromatic  1.381  0.020  1.381
 5RN  CAD  CAC  aromatic  1.403  0.020  1.403
 5RN  CAL  CAK  aromatic  1.408  0.020  1.408
 5RN  CAG  NAH  aromatic  1.344  0.020  1.344
 5RN  CAK  NAH  aromatic  1.374  0.020  1.374
 5RN  CAK  CAE  aromatic  1.391  0.020  1.391
 5RN  CAC  CAE  aromatic  1.382  0.020  1.382
 5RN  CAA  H1   single    0.970  0.020  1.090
 5RN  CAA  H2   single    0.970  0.020  1.090
 5RN  CAA  H3   single    0.970  0.020  1.090
 5RN  CAF  H4   single    0.930  0.020  1.080
 5RN  CAD  H5   single    0.930  0.020  1.080
 5RN  CAC  H6   single    0.930  0.020  1.080
 5RN  CAE  H7   single    0.930  0.020  1.080
 5RN  NAH  H8   single    0.860  0.020  1.020
 5RN  CAG  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
 5RN  H3   CAA  H2   107.14  3.000
 5RN  H3   CAA  H1   108.21  3.000
 5RN  H2   CAA  H1   108.15  3.000
 5RN  H3   CAA  CAI  109.31  3.000
 5RN  H2   CAA  CAI  109.20  3.000
 5RN  H1   CAA  CAI  114.57  3.000
 5RN  CAJ  CAI  OAB  121.10  3.000
 5RN  CAJ  CAI  CAA  119.17  3.000
 5RN  OAB  CAI  CAA  119.73  3.000
 5RN  CAG  CAJ  CAL  106.08  3.000
 5RN  CAG  CAJ  CAI  127.01  3.000
 5RN  CAL  CAJ  CAI  126.91  3.000
 5RN  CAK  CAL  CAF  118.69  3.000
 5RN  CAK  CAL  CAJ  106.53  3.000
 5RN  CAF  CAL  CAJ  134.78  3.000
 5RN  H4   CAF  CAD  120.53  3.000
 5RN  H4   CAF  CAL  120.69  3.000
 5RN  CAD  CAF  CAL  118.77  3.000
 5RN  H5   CAD  CAC  119.16  3.000
 5RN  H5   CAD  CAF  119.43  3.000
 5RN  CAC  CAD  CAF  121.41  3.000
 5RN  H6   CAC  CAE  119.45  3.000
 5RN  H6   CAC  CAD  119.49  3.000
 5RN  CAE  CAC  CAD  121.06  3.000
 5RN  H7   CAE  CAK  121.54  3.000
 5RN  H7   CAE  CAC  121.31  3.000
 5RN  CAK  CAE  CAC  117.16  3.000
 5RN  NAH  CAK  CAE  129.61  3.000
 5RN  CAE  CAK  CAL  122.91  3.000
 5RN  NAH  CAK  CAL  107.48  3.000
 5RN  H8   NAH  CAG  124.52  3.000
 5RN  H8   NAH  CAK  125.53  3.000
 5RN  CAG  NAH  CAK  109.95  3.000
 5RN  H9   CAG  NAH  120.04  3.000
 5RN  H9   CAG  CAJ  130.00  3.000
 5RN  NAH  CAG  CAJ  109.97  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
 5RN  CONST_01  CAD  CAF  CAL  CAJ   180.00   0.0  0
 5RN  CONST_02  NAH  CAK  CAL  CAJ     0.00   0.0  0
 5RN  CONST_03  CAE  CAK  CAL  CAJ   180.00   0.0  0
 5RN  CONST_04  CAK  NAH  CAG  CAJ     0.00   0.0  0
 5RN  CONST_05  CAC  CAD  CAF  CAL     0.00   0.0  0
 5RN  CONST_06  NAH  CAG  CAJ  CAL     0.00   0.0  0
 5RN  CONST_07  CAG  NAH  CAK  CAL     0.00   0.0  0
 5RN  CONST_08  CAC  CAE  CAK  CAL     0.00   0.0  0
 5RN  CONST_09  CAE  CAC  CAD  CAF     0.00   0.0  0
 5RN  CONST_10  CAG  CAJ  CAL  CAF   180.00   0.0  0
 5RN  CONST_11  NAH  CAK  CAL  CAF   180.00   0.0  0
 5RN  CONST_12  CAE  CAK  CAL  CAF     0.00   0.0  0
 5RN  CONST_13  CAK  CAL  CAF  CAD     0.00   0.0  0
 5RN  CONST_14  CAK  CAE  CAC  CAD     0.00   0.0  0
 5RN  CONST_15  NAH  CAK  CAE  CAC   180.00   0.0  0
 5RN  CONST_16  CAG  NAH  CAK  CAE   180.00   0.0  0
 5RN  CONST_17  CAG  CAJ  CAL  CAK     0.00   0.0  0
 5RN  CONST_18  CAF  CAL  CAJ  CAI     0.00   0.0  0
 5RN  CONST_19  CAK  CAL  CAJ  CAI   180.00   0.0  0
 5RN  CONST_20  NAH  CAG  CAJ  CAI   180.00   0.0  0
 5RN  CONST_21  H4   CAF  CAL  CAJ     0.00   0.0  0
 5RN  CONST_22  H8   NAH  CAG  CAJ   180.00   0.0  0
 5RN  CONST_23  H5   CAD  CAF  CAL   180.00   0.0  0
 5RN  CONST_24  H9   CAG  CAJ  CAL   180.00   0.0  0
 5RN  CONST_25  H7   CAE  CAK  CAL   180.00   0.0  0
 5RN  CONST_26  H6   CAC  CAD  CAF   180.00   0.0  0
 5RN  Var_01    CAL  CAJ  CAI  CAA  -179.45  30.0  2
 5RN  Var_02    H1   CAA  CAI  CAJ     0.45  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
 5RN  plan-1  CAI  0.020
 5RN  plan-1  CAJ  0.020
 5RN  plan-1  CAL  0.020
 5RN  plan-1  CAF  0.020
 5RN  plan-1  CAD  0.020
 5RN  plan-1  CAC  0.020
 5RN  plan-1  CAE  0.020
 5RN  plan-1  CAK  0.020
 5RN  plan-1  NAH  0.020
 5RN  plan-1  CAG  0.020
 5RN  plan-1  H4   0.020
 5RN  plan-1  H5   0.020
 5RN  plan-1  H6   0.020
 5RN  plan-1  H7   0.020
 5RN  plan-1  H8   0.020
 5RN  plan-1  H9   0.020
 5RN  plan-2  CAA  0.020
 5RN  plan-2  CAI  0.020
 5RN  plan-2  OAB  0.020
 5RN  plan-2  CAJ  0.020

