# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Tue Apr  7 18:42:32 2020
#   Inital geometry file: a 65 line input string
#   Ligand name: 1-(7-methyl-1~{H}-indol-3-yl)ethanone
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CC(=O)c1c[nH]c2c(C)cccc12
#
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
 5RO  5RO  1-(7-methyl-1~{H}-indol-3-yl)ethanone  ligand  24  13  .  2021-08-04  2021-08-04  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_5RO
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
 5RO  CAB  C  CH3   0  -0.739   3.3672   1.3378   0.0883
 5RO  CAJ  C  CR6   0   0.071   2.3339   0.2542   0.0466
 5RO  CAE  C  CR16  0  -0.341   2.6522  -1.0930   0.0272
 5RO  CAD  C  CR16  0  -0.245   1.6644  -2.0891  -0.0168
 5RO  CAF  C  CR16  0  -0.387   0.3205  -1.7738  -0.0441
 5RO  CAL  C  CR56  0   0.081  -0.0444  -0.4227  -0.0256
 5RO  CAM  C  CR56  0   0.321   0.9692   0.5522   0.0202
 5RO  NAH  N  NR15  0  -0.683   0.3572   1.7836   0.0302
 5RO  CAG  C  CR15  0  -0.018  -0.9790   1.6306  -0.0080
 5RO  CAK  C  CR5   0  -0.152  -1.2966   0.2890  -0.0443
 5RO  CAI  C  C     0   0.311  -2.6352  -0.2723  -0.0963
 5RO  OAC  O  O     0  -0.427  -2.8169  -1.4790  -0.1253
 5RO  CAA  C  CH3   0  -0.795  -3.7951   0.6930  -0.1180
 5RO  H1   H  HCH3  0   0.249   3.2966   1.9909  -0.7838
 5RO  H2   H  HCH3  0   0.248   3.2527   1.9687   0.9721
 5RO  H3   H  HCH3  0   0.255   4.3724   0.9205   0.1082
 5RO  H4   H  HCR6  0   0.245   3.6953  -1.3862   0.0463
 5RO  H5   H  HCR6  0   0.247   1.9685  -3.1280  -0.0300
 5RO  H6   H  HCR6  0   0.246  -0.4288  -2.5510  -0.0779
 5RO  H7   H  HNR5  0   0.423   0.8252   2.6754   0.0592
 5RO  H8   H  HCR5  0   0.302  -1.6282   2.4921  -0.0063
 5RO  H9   H  HCH3  0   0.263  -3.7519   1.3293  -1.0034
 5RO  H10  H  HCH3  0   0.262  -4.7400   0.1540  -0.1234
 5RO  H11  H  HCH3  0   0.261  -3.7723   1.3502   0.7522

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
 5RO  OAC  CAI  double    1.221  0.020  1.221
 5RO  CAA  CAI  single    1.509  0.020  1.509
 5RO  CAI  CAK  single    1.452  0.020  1.452
 5RO  CAF  CAD  aromatic  1.381  0.020  1.381
 5RO  CAF  CAL  aromatic  1.400  0.020  1.400
 5RO  CAK  CAL  aromatic  1.440  0.020  1.440
 5RO  CAK  CAG  aromatic  1.379  0.020  1.379
 5RO  CAD  CAE  aromatic  1.404  0.020  1.404
 5RO  CAL  CAM  aromatic  1.407  0.020  1.407
 5RO  CAG  NAH  aromatic  1.346  0.020  1.346
 5RO  CAE  CAJ  aromatic  1.384  0.020  1.384
 5RO  CAM  NAH  aromatic  1.375  0.020  1.375
 5RO  CAM  CAJ  aromatic  1.397  0.020  1.397
 5RO  CAJ  CAB  single    1.498  0.020  1.498
 5RO  CAB  H1   single    0.970  0.020  1.090
 5RO  CAB  H2   single    0.970  0.020  1.090
 5RO  CAB  H3   single    0.970  0.020  1.090
 5RO  CAE  H4   single    0.930  0.020  1.080
 5RO  CAD  H5   single    0.930  0.020  1.080
 5RO  CAF  H6   single    0.930  0.020  1.080
 5RO  NAH  H7   single    0.860  0.020  1.020
 5RO  CAG  H8   single    0.930  0.020  1.080
 5RO  CAA  H9   single    0.970  0.020  1.090
 5RO  CAA  H10  single    0.970  0.020  1.090
 5RO  CAA  H11  single    0.970  0.020  1.090

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
 5RO  H3   CAB  H2   107.67  3.000
 5RO  H3   CAB  H1   107.67  3.000
 5RO  H2   CAB  H1   107.11  3.000
 5RO  H3   CAB  CAJ  111.11  3.000
 5RO  H2   CAB  CAJ  111.60  3.000
 5RO  H1   CAB  CAJ  111.46  3.000
 5RO  CAM  CAJ  CAE  115.59  3.000
 5RO  CAM  CAJ  CAB  121.33  3.000
 5RO  CAE  CAJ  CAB  123.07  3.000
 5RO  H4   CAE  CAD  119.08  3.000
 5RO  H4   CAE  CAJ  118.97  3.000
 5RO  CAD  CAE  CAJ  121.95  3.000
 5RO  H5   CAD  CAF  119.49  3.000
 5RO  H5   CAD  CAE  118.93  3.000
 5RO  CAF  CAD  CAE  121.58  3.000
 5RO  H6   CAF  CAL  120.94  3.000
 5RO  H6   CAF  CAD  120.77  3.000
 5RO  CAL  CAF  CAD  118.29  3.000
 5RO  CAK  CAL  CAM  106.52  3.000
 5RO  CAM  CAL  CAF  118.78  3.000
 5RO  CAK  CAL  CAF  134.70  3.000
 5RO  NAH  CAM  CAL  107.46  3.000
 5RO  NAH  CAM  CAJ  128.73  3.000
 5RO  CAL  CAM  CAJ  123.81  3.000
 5RO  H7   NAH  CAG  124.24  3.000
 5RO  H7   NAH  CAM  125.88  3.000
 5RO  CAG  NAH  CAM  109.88  3.000
 5RO  H8   CAG  CAK  129.67  3.000
 5RO  H8   CAG  NAH  120.46  3.000
 5RO  CAK  CAG  NAH  109.88  3.000
 5RO  CAI  CAK  CAG  126.09  3.000
 5RO  CAG  CAK  CAL  106.27  3.000
 5RO  CAI  CAK  CAL  127.64  3.000
 5RO  CAA  CAI  OAC  121.17  3.000
 5RO  CAA  CAI  CAK  117.49  3.000
 5RO  OAC  CAI  CAK  121.34  3.000
 5RO  H11  CAA  H10  108.70  3.000
 5RO  H11  CAA  H9   107.17  3.000
 5RO  H10  CAA  H9   108.62  3.000
 5RO  H11  CAA  CAI  110.97  3.000
 5RO  H10  CAA  CAI  110.53  3.000
 5RO  H9   CAA  CAI  110.75  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
 5RO  CONST_01  CAF  CAD  CAE  CAJ    0.00   0.0  0
 5RO  CONST_02  CAF  CAL  CAM  CAJ    0.00   0.0  0
 5RO  CONST_03  CAK  CAL  CAM  CAJ  180.00   0.0  0
 5RO  CONST_04  CAG  NAH  CAM  CAJ  180.00   0.0  0
 5RO  CONST_05  CAL  CAF  CAD  CAE    0.00   0.0  0
 5RO  CONST_06  CAL  CAM  CAJ  CAE    0.00   0.0  0
 5RO  CONST_07  NAH  CAM  CAJ  CAE  180.00   0.0  0
 5RO  CONST_08  CAK  CAL  CAF  CAD  180.00   0.0  0
 5RO  CONST_09  CAM  CAL  CAF  CAD    0.00   0.0  0
 5RO  CONST_10  CAM  CAJ  CAE  CAD    0.00   0.0  0
 5RO  CONST_11  CAG  CAK  CAL  CAF  180.00   0.0  0
 5RO  CONST_12  NAH  CAM  CAL  CAF  180.00   0.0  0
 5RO  CONST_13  NAH  CAG  CAK  CAL    0.00   0.0  0
 5RO  CONST_14  CAG  NAH  CAM  CAL    0.00   0.0  0
 5RO  CONST_15  CAG  CAK  CAL  CAM    0.00   0.0  0
 5RO  CONST_16  CAK  CAG  NAH  CAM    0.00   0.0  0
 5RO  CONST_17  CAK  CAL  CAM  NAH    0.00   0.0  0
 5RO  CONST_18  CAD  CAE  CAJ  CAB  180.00   0.0  0
 5RO  CONST_19  CAL  CAM  CAJ  CAB  180.00   0.0  0
 5RO  CONST_20  NAH  CAM  CAJ  CAB    0.00   0.0  0
 5RO  CONST_21  CAI  CAK  CAL  CAF    0.00   0.0  0
 5RO  CONST_22  CAI  CAK  CAL  CAM  180.00   0.0  0
 5RO  CONST_23  CAI  CAK  CAG  NAH  180.00   0.0  0
 5RO  CONST_24  H5   CAD  CAE  CAJ  180.00   0.0  0
 5RO  CONST_25  H7   NAH  CAM  CAJ    0.00   0.0  0
 5RO  CONST_26  H6   CAF  CAD  CAE  180.00   0.0  0
 5RO  CONST_27  H4   CAE  CAD  CAF  180.00   0.0  0
 5RO  CONST_28  H8   CAG  CAK  CAL  180.00   0.0  0
 5RO  Var_01    OAC  CAI  CAK  CAL    0.30  30.0  2
 5RO  Var_02    H1   CAB  CAJ  CAE  119.67  30.0  2
 5RO  Var_03    H9   CAA  CAI  CAK   61.46  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
 5RO  plan-1  CAB  0.020
 5RO  plan-1  CAJ  0.020
 5RO  plan-1  CAE  0.020
 5RO  plan-1  CAD  0.020
 5RO  plan-1  CAF  0.020
 5RO  plan-1  CAL  0.020
 5RO  plan-1  CAM  0.020
 5RO  plan-1  NAH  0.020
 5RO  plan-1  CAG  0.020
 5RO  plan-1  CAK  0.020
 5RO  plan-1  CAI  0.020
 5RO  plan-1  H4   0.020
 5RO  plan-1  H5   0.020
 5RO  plan-1  H6   0.020
 5RO  plan-1  H7   0.020
 5RO  plan-1  H8   0.020
 5RO  plan-2  CAK  0.020
 5RO  plan-2  CAI  0.020
 5RO  plan-2  OAC  0.020
 5RO  plan-2  CAA  0.020

