# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Wed Jul 21 10:25:30 2021
#   Inital geometry file: a 81 line input string
#   Ligand name: 3-(2-pyridin-4-ylethyl)-1H-indole
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: C(Cc1c[nH]c2ccccc12)c3ccncc3
#
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
 L12  L12  3-(2-pyridin-4-ylethyl)-1H-indole  ligand  31  17  .  2022-03-22  2022-07-25
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as GRAND
;

data_comp_L12
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
 L12  C4    C  CR5   0   0.013   4.2487  12.1631  29.4003
 L12  C5    C  CH2   0  -0.527   2.9647  12.9103  29.2759
 L12  C6    C  CH2   0  -0.515   1.9792  12.6208  30.4242
 L12  C7    C  CR6   0   0.222   1.5829  11.1777  30.4649
 L12  C8    C  CR16  0  -0.351   2.3169  10.2379  31.1820
 L12  C10   C  CR16  0  -0.066   1.9324   8.9069  31.1487
 L12  N12   N  N     0  -0.415   0.8875   8.4589  30.4605
 L12  C13   C  CR16  0  -0.064   0.1875   9.3542  29.7725
 L12  C15   C  CR16  0  -0.381   0.4912  10.7064  29.7426
 L12  C11   C  CR15  0  -0.073   4.6533  11.0887  28.6609
 L12  C20   C  CR16  0  -0.374   5.4594  13.3206  31.3960
 L12  C21   C  CR56  0   0.028   5.2809  12.3861  30.3694
 L12  C22   C  CR56  0   0.351   6.2797  11.4108  30.1478
 L12  C24   C  CR16  0  -0.307   7.4418  11.3524  30.9156
 L12  C26   C  CR16  0  -0.285   7.5905  12.2892  31.9210
 L12  N11   N  NR15  0  -0.688   5.8658  10.6373  29.1038
 L12  C28   C  CR16  0  -0.269   6.6087  13.2652  32.1608
 L12  H5C1  H  HCH2  0   0.246   2.4845  12.6656  28.3257
 L12  H5C2  H  HCH2  0   0.245   3.1534  13.9873  29.2584
 L12  H6C1  H  HCH2  0   0.254   1.0934  13.2454  30.2909
 L12  H6C2  H  HCH2  0   0.251   2.4313  12.9090  31.3756
 L12  H8    H  HCR6  0   0.257   3.1820  10.5352  31.7607
 L12  H10   H  HCR6  0   0.258   2.4972   8.1676  31.7068
 L12  H13   H  HCR6  0   0.258  -0.6643   8.9788  29.2154
 L12  H15   H  HCR6  0   0.260  -0.1222  11.3832  29.1605
 L12  H11   H  HCR5  0   0.277   4.1539  10.6001  27.8389
 L12  H20   H  HCR6  0   0.240   4.7099  14.0797  31.5864
 L12  H24   H  HCR6  0   0.257   8.2018  10.6031  30.7329
 L12  H26   H  HCR6  0   0.247   8.4818  12.2715  32.5350
 L12  HA    H  HNR5  0   0.406   6.3780   9.8713  28.7006
 L12  H28   H  HCR6  0   0.244   6.7585  13.9832  32.9569

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
 L12  C4   C5    single    1.491  0.020  1.491
 L12  C4   C11   aromatic  1.366  0.020  1.366
 L12  C4   C21   aromatic  1.433  0.020  1.433
 L12  C5   C6    single    1.541  0.020  1.541
 L12  C5   H5C1  single    0.970  0.020  1.090
 L12  C5   H5C2  single    0.970  0.020  1.090
 L12  C6   C7    single    1.497  0.020  1.497
 L12  C6   H6C1  single    0.970  0.020  1.090
 L12  C6   H6C2  single    0.970  0.020  1.090
 L12  C7   C8    aromatic  1.392  0.020  1.392
 L12  C7   C15   aromatic  1.391  0.020  1.391
 L12  C8   C10   aromatic  1.386  0.020  1.386
 L12  C8   H8    single    0.930  0.020  1.080
 L12  C10  N12   aromatic  1.329  0.020  1.329
 L12  C10  H10   single    0.930  0.020  1.080
 L12  N12  C13   aromatic  1.329  0.020  1.329
 L12  C13  C15   aromatic  1.386  0.020  1.386
 L12  C13  H13   single    0.930  0.020  1.080
 L12  C15  H15   single    0.930  0.020  1.080
 L12  C11  N11   aromatic  1.367  0.020  1.367
 L12  C11  H11   single    0.930  0.020  1.080
 L12  C20  C21   aromatic  1.400  0.020  1.400
 L12  C20  C28   aromatic  1.382  0.020  1.382
 L12  C20  H20   single    0.930  0.020  1.080
 L12  C21  C22   aromatic  1.413  0.020  1.413
 L12  C22  C24   aromatic  1.394  0.020  1.394
 L12  C22  N11   aromatic  1.364  0.020  1.364
 L12  C24  C26   aromatic  1.382  0.020  1.382
 L12  C24  H24   single    0.930  0.020  1.080
 L12  C26  C28   aromatic  1.405  0.020  1.405
 L12  C26  H26   single    0.930  0.020  1.080
 L12  N11  HA    single    0.860  0.020  1.020
 L12  C28  H28   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
 L12  C21   C4   C11   105.97  3.000
 L12  C21   C4   C5    126.78  3.000
 L12  C11   C4   C5    127.19  3.000
 L12  H5C2  C5   H5C1  106.41  3.000
 L12  H5C2  C5   C6    107.90  3.000
 L12  H5C1  C5   C6    108.97  3.000
 L12  H5C2  C5   C4    110.26  3.000
 L12  H5C1  C5   C4    109.81  3.000
 L12  C6    C5   C4    113.24  3.000
 L12  H6C2  C6   H6C1  106.93  3.000
 L12  H6C2  C6   C7    109.90  3.000
 L12  H6C1  C6   C7    109.87  3.000
 L12  H6C2  C6   C5    109.57  3.000
 L12  H6C1  C6   C5    108.69  3.000
 L12  C7    C6   C5    111.76  3.000
 L12  C15   C7   C8    116.91  3.000
 L12  C15   C7   C6    121.34  3.000
 L12  C8    C7   C6    121.70  3.000
 L12  H8    C8   C10   119.89  3.000
 L12  H8    C8   C7    120.77  3.000
 L12  C10   C8   C7    119.34  3.000
 L12  H10   C10  N12   116.49  3.000
 L12  H10   C10  C8    119.85  3.000
 L12  N12   C10  C8    123.67  3.000
 L12  C13   N12  C10   117.08  3.000
 L12  H13   C13  C15   119.90  3.000
 L12  H13   C13  N12   116.52  3.000
 L12  C15   C13  N12   123.58  3.000
 L12  H15   C15  C13   119.80  3.000
 L12  H15   C15  C7    120.78  3.000
 L12  C13   C15  C7    119.42  3.000
 L12  H11   C11  N11   120.52  3.000
 L12  H11   C11  C4    129.18  3.000
 L12  N11   C11  C4    110.31  3.000
 L12  H20   C20  C28   120.42  3.000
 L12  H20   C20  C21   120.55  3.000
 L12  C28   C20  C21   119.03  3.000
 L12  C22   C21  C20   119.05  3.000
 L12  C22   C21  C4    107.19  3.000
 L12  C20   C21  C4    133.76  3.000
 L12  N11   C22  C24   130.62  3.000
 L12  N11   C22  C21   107.27  3.000
 L12  C24   C22  C21   122.11  3.000
 L12  H24   C24  C26   121.09  3.000
 L12  H24   C24  C22   121.40  3.000
 L12  C26   C24  C22   117.51  3.000
 L12  H26   C26  C28   119.34  3.000
 L12  H26   C26  C24   119.34  3.000
 L12  C28   C26  C24   121.32  3.000
 L12  HA    N11  C22   125.75  3.000
 L12  HA    N11  C11   124.97  3.000
 L12  C22   N11  C11   109.26  3.000
 L12  H28   C28  C26   119.31  3.000
 L12  H28   C28  C20   119.71  3.000
 L12  C26   C28  C20   120.98  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
 L12  CONST_01  C22  N11  C11  C4     0.00   0.0  0
 L12  CONST_02  C28  C20  C21  C4   180.00   0.0  0
 L12  CONST_03  C24  C22  C21  C4   180.00   0.0  0
 L12  CONST_04  N11  C22  C21  C4     0.00   0.0  0
 L12  CONST_05  N12  C10  C8   C7     0.00   0.0  0
 L12  CONST_06  N12  C13  C15  C7     0.00   0.0  0
 L12  CONST_07  C13  C15  C7   C8     0.00   0.0  0
 L12  CONST_08  C13  N12  C10  C8     0.00   0.0  0
 L12  CONST_09  C15  C7   C8   C10    0.00   0.0  0
 L12  CONST_10  C15  C13  N12  C10    0.00   0.0  0
 L12  CONST_11  C20  C21  C4   C11  180.00   0.0  0
 L12  CONST_12  C22  C21  C4   C11    0.00   0.0  0
 L12  CONST_13  C21  C22  N11  C11    0.00   0.0  0
 L12  CONST_14  C24  C22  N11  C11  180.00   0.0  0
 L12  CONST_15  C24  C22  C21  C20    0.00   0.0  0
 L12  CONST_16  N11  C22  C21  C20  180.00   0.0  0
 L12  CONST_17  C24  C26  C28  C20    0.00   0.0  0
 L12  CONST_18  N11  C11  C4   C21    0.00   0.0  0
 L12  CONST_19  C26  C28  C20  C21    0.00   0.0  0
 L12  CONST_20  C26  C24  C22  C21    0.00   0.0  0
 L12  CONST_21  C28  C20  C21  C22    0.00   0.0  0
 L12  CONST_22  C28  C26  C24  C22    0.00   0.0  0
 L12  CONST_23  N11  C22  C24  C26  180.00   0.0  0
 L12  CONST_24  N11  C11  C4   C5   180.00   0.0  0
 L12  CONST_25  C20  C21  C4   C5     0.00   0.0  0
 L12  CONST_26  C22  C21  C4   C5   180.00   0.0  0
 L12  CONST_27  C10  C8   C7   C6   180.00   0.0  0
 L12  CONST_28  C13  C15  C7   C6   180.00   0.0  0
 L12  CONST_29  HA   N11  C11  C4   180.00   0.0  0
 L12  CONST_30  H20  C20  C21  C4     0.00   0.0  0
 L12  CONST_31  H10  C10  C8   C7   180.00   0.0  0
 L12  CONST_32  H13  C13  C15  C7   180.00   0.0  0
 L12  CONST_33  H15  C15  C7   C8   180.00   0.0  0
 L12  CONST_34  H8   C8   C10  N12  180.00   0.0  0
 L12  CONST_35  H26  C26  C28  C20  180.00   0.0  0
 L12  CONST_36  H11  C11  C4   C21  180.00   0.0  0
 L12  CONST_37  H28  C28  C20  C21  180.00   0.0  0
 L12  CONST_38  H24  C24  C22  C21  180.00   0.0  0
 L12  Var_01    C7   C6   C5   C4   -61.77  30.0  3
 L12  Var_02    C8   C7   C6   C5    88.47  30.0  2
 L12  Var_03    C11  C4   C5   C6   106.41  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
 L12  plan-1  C6   0.020
 L12  plan-1  C7   0.020
 L12  plan-1  C8   0.020
 L12  plan-1  C10  0.020
 L12  plan-1  N12  0.020
 L12  plan-1  C13  0.020
 L12  plan-1  C15  0.020
 L12  plan-1  H8   0.020
 L12  plan-1  H10  0.020
 L12  plan-1  H13  0.020
 L12  plan-1  H15  0.020
 L12  plan-2  C4   0.020
 L12  plan-2  C5   0.020
 L12  plan-2  C11  0.020
 L12  plan-2  C20  0.020
 L12  plan-2  C21  0.020
 L12  plan-2  C22  0.020
 L12  plan-2  C24  0.020
 L12  plan-2  C26  0.020
 L12  plan-2  N11  0.020
 L12  plan-2  C28  0.020
 L12  plan-2  H11  0.020
 L12  plan-2  H20  0.020
 L12  plan-2  H24  0.020
 L12  plan-2  H26  0.020
 L12  plan-2  HA   0.020
 L12  plan-2  H28  0.020

