# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Fri Mar 20 15:38:50 2020
#   Inital geometry file: a 46 line input string
#   Ligand name: 5-chloro-1H-indole
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: Clc1ccc2[nH]ccc2c1
#
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
 11S  11S  '5-chloro-1H-indole       '  ligand  16  10  .  2021-08-03  2021-08-03  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_11S
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
 11S  C8    C   CR15  0  -0.022   3.1643   0.5636  -0.0197
 11S  C9    C   CR15  0  -0.414   2.1262   1.4507  -0.0274
 11S  C1    C   CR16  0  -0.303   0.3914  -1.7218   0.0025
 11S  C2    C   CR16  0  -0.246  -0.9481  -1.3889   0.0006
 11S  C3    C   CR6   0  -0.050  -1.3398  -0.0423  -0.0111
 11S  C4    C   CR16  0  -0.309  -0.4340   0.9951  -0.0216
 11S  C5    C   CR56  0   0.051   0.9283   0.6738  -0.0196
 11S  C6    C   CR56  0   0.356   1.3209  -0.6844  -0.0075
 11S  CL10  CL  CL    0  -0.148  -3.0436   0.3182  -0.0129
 11S  N7    N   NR15  0  -0.676   2.6837  -0.7134  -0.0080
 11S  H8    H   HCR5  0   0.285   4.2267   0.7465  -0.0219
 11S  H9    H   HCR5  0   0.252   2.2074   2.5256  -0.0367
 11S  H1    H   HCR6  0   0.270   0.6991  -2.7595   0.0111
 11S  H2    H   HCR6  0   0.273  -1.6981  -2.1675   0.0079
 11S  H4    H   HCR6  0   0.268  -0.7641   2.0259  -0.0303
 11S  HN7   H   HNR5  0   0.413   3.2536  -1.5425   0.0001

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
 11S  N7  C8    aromatic  1.364  0.020  1.364
 11S  C8  C9    aromatic  1.366  0.020  1.366
 11S  C8  H8    single    0.930  0.020  1.080
 11S  C9  C5    aromatic  1.428  0.020  1.428
 11S  C9  H9    single    0.930  0.020  1.080
 11S  C6  C1    aromatic  1.393  0.020  1.393
 11S  C1  C2    aromatic  1.380  0.020  1.380
 11S  C1  H1    single    0.930  0.020  1.080
 11S  C2  C3    aromatic  1.402  0.020  1.402
 11S  C2  H2    single    0.930  0.020  1.080
 11S  C4  C3    aromatic  1.377  0.020  1.377
 11S  C3  CL10  single    1.741  0.020  1.741
 11S  C5  C4    aromatic  1.400  0.020  1.400
 11S  C4  H4    single    0.930  0.020  1.080
 11S  C6  C5    aromatic  1.414  0.020  1.414
 11S  N7  C6    aromatic  1.363  0.020  1.363
 11S  N7  HN7   single    0.860  0.020  1.020

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
 11S  H8    C8  N7  120.40  3.000
 11S  H8    C8  C9  129.71  3.000
 11S  N7    C8  C9  109.89  3.000
 11S  H9    C9  C5  127.29  3.000
 11S  H9    C9  C8  126.19  3.000
 11S  C5    C9  C8  106.52  3.000
 11S  H1    C1  C6  121.63  3.000
 11S  H1    C1  C2  120.47  3.000
 11S  C6    C1  C2  117.90  3.000
 11S  H2    C2  C3  119.85  3.000
 11S  H2    C2  C1  119.97  3.000
 11S  C3    C2  C1  120.18  3.000
 11S  CL10  C3  C4  119.18  3.000
 11S  CL10  C3  C2  118.17  3.000
 11S  C4    C3  C2  122.65  3.000
 11S  H4    C4  C5  121.03  3.000
 11S  H4    C4  C3  121.12  3.000
 11S  C5    C4  C3  117.85  3.000
 11S  C6    C5  C4  119.40  3.000
 11S  C6    C5  C9  106.84  3.000
 11S  C4    C5  C9  133.76  3.000
 11S  N7    C6  C5  107.34  3.000
 11S  N7    C6  C1  130.64  3.000
 11S  C5    C6  C1  122.02  3.000
 11S  HN7   N7  C6  125.72  3.000
 11S  HN7   N7  C8  124.88  3.000
 11S  C6    N7  C8  109.41  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
 11S  CONST_01  C1    C6  N7  C8  180.00  0.0  0
 11S  CONST_02  C5    C6  N7  C8    0.00  0.0  0
 11S  CONST_03  C4    C5  C9  C8  180.00  0.0  0
 11S  CONST_04  C6    C5  C9  C8    0.00  0.0  0
 11S  CONST_05  C6    N7  C8  C9    0.00  0.0  0
 11S  CONST_06  C3    C4  C5  C9  180.00  0.0  0
 11S  CONST_07  C1    C6  C5  C9  180.00  0.0  0
 11S  CONST_08  N7    C6  C5  C9    0.00  0.0  0
 11S  CONST_09  C4    C5  C6  C1    0.00  0.0  0
 11S  CONST_10  C4    C3  C2  C1    0.00  0.0  0
 11S  CONST_11  C5    C6  C1  C2    0.00  0.0  0
 11S  CONST_12  N7    C6  C1  C2  180.00  0.0  0
 11S  CONST_13  C5    C4  C3  C2    0.00  0.0  0
 11S  CONST_14  C6    C1  C2  C3    0.00  0.0  0
 11S  CONST_15  C6    C5  C4  C3    0.00  0.0  0
 11S  CONST_16  N7    C6  C5  C4  180.00  0.0  0
 11S  CONST_17  N7    C8  C9  C5    0.00  0.0  0
 11S  CONST_18  CL10  C3  C2  C1  180.00  0.0  0
 11S  CONST_19  CL10  C3  C4  C5  180.00  0.0  0
 11S  CONST_20  HN7   N7  C8  C9  180.00  0.0  0
 11S  CONST_21  H4    C4  C5  C9    0.00  0.0  0
 11S  CONST_22  H1    C1  C2  C3  180.00  0.0  0
 11S  CONST_23  H2    C2  C3  C4  180.00  0.0  0
 11S  CONST_24  H9    C9  C5  C4    0.00  0.0  0
 11S  CONST_25  H8    C8  C9  C5  180.00  0.0  0

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
 11S  plan-1  C8    0.020
 11S  plan-1  C9    0.020
 11S  plan-1  C1    0.020
 11S  plan-1  C2    0.020
 11S  plan-1  C3    0.020
 11S  plan-1  C4    0.020
 11S  plan-1  C5    0.020
 11S  plan-1  C6    0.020
 11S  plan-1  CL10  0.020
 11S  plan-1  N7    0.020
 11S  plan-1  H8    0.020
 11S  plan-1  H9    0.020
 11S  plan-1  H1    0.020
 11S  plan-1  H2    0.020
 11S  plan-1  H4    0.020
 11S  plan-1  HN7   0.020

