# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Tue Mar  8 14:00:47 2022
#   Inital geometry file: a 51 line input string
#   Ligand name: 2,3-dihydro-1H-indene
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: C1Cc2ccccc2C1
#
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
 16N  16N  '2,3-dihydro-1H-indene    '  ligand  19  9  .  2022-03-10  2022-03-10
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as GRAND
;

data_comp_16N
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
 16N  C1   C  CR16  0  -0.324  -0.9922  -1.3858   0.0124
 16N  C2   C  CR16  0  -0.262  -2.1882  -0.6773   0.0817
 16N  C6   C  CR56  0   0.087   0.2045  -0.6877  -0.0440
 16N  C7   C  CH2   0  -0.490   1.6095  -1.2176  -0.1368
 16N  C8   C  CH2   0  -0.463   2.4642  -0.0017   0.2593
 16N  C9   C  CH2   0  -0.490   1.6194   1.2255  -0.1227
 16N  C5   C  CR56  0   0.087   0.2101   0.7059  -0.0355
 16N  C4   C  CR16  0  -0.324  -0.9808   1.4129   0.0291
 16N  C3   C  CR16  0  -0.261  -2.1826   0.7134   0.0903
 16N  H1   H  HCR6  0   0.244  -1.0021  -2.4693   0.0094
 16N  H2   H  HCR6  0   0.249  -3.1281  -1.2122   0.1352
 16N  H3   H  HCH2  0   0.246   1.7854  -2.0844   0.5019
 16N  H4   H  HCH2  0   0.244   1.8248  -1.5313  -1.1635
 16N  H5   H  HCH2  0   0.236   2.6236  -0.0088   1.3397
 16N  H6   H  HCH2  0   0.236   3.4456  -0.0029  -0.2144
 16N  H7   H  HCH2  0   0.246   1.8021   2.0840   0.5253
 16N  H8   H  HCH2  0   0.244   1.8370   1.5490  -1.1458
 16N  H9   H  HCR6  0   0.244  -0.9820   2.4965   0.0384
 16N  H10  H  HCR6  0   0.249  -3.1180   1.2553   0.1508

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
 16N  C1  C2   aromatic  1.392  0.020  1.392
 16N  C1  C6   aromatic  1.387  0.020  1.387
 16N  C2  C3   aromatic  1.391  0.020  1.391
 16N  C6  C7   single    1.504  0.020  1.504
 16N  C6  C5   aromatic  1.394  0.020  1.394
 16N  C7  C8   single    1.538  0.020  1.538
 16N  C3  C4   aromatic  1.392  0.020  1.392
 16N  C5  C4   aromatic  1.387  0.020  1.387
 16N  C5  C9   single    1.504  0.020  1.504
 16N  C8  C9   single    1.538  0.020  1.538
 16N  C1  H1   single    0.930  0.020  1.080
 16N  C2  H2   single    0.930  0.020  1.080
 16N  C7  H3   single    0.970  0.020  1.090
 16N  C7  H4   single    0.970  0.020  1.090
 16N  C8  H5   single    0.970  0.020  1.090
 16N  C8  H6   single    0.970  0.020  1.090
 16N  C9  H7   single    0.970  0.020  1.090
 16N  C9  H8   single    0.970  0.020  1.090
 16N  C4  H9   single    0.930  0.020  1.080
 16N  C3  H10  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
 16N  H1   C1  C6  120.75  3.000
 16N  H1   C1  C2  120.09  3.000
 16N  C6   C1  C2  119.16  3.000
 16N  H2   C2  C3  119.81  3.000
 16N  H2   C2  C1  119.79  3.000
 16N  C3   C2  C1  120.39  3.000
 16N  C5   C6  C7  110.41  3.000
 16N  C5   C6  C1  120.45  3.000
 16N  C7   C6  C1  129.13  3.000
 16N  H4   C7  H3  106.84  3.000
 16N  H4   C7  C8  111.02  3.000
 16N  H3   C7  C8  112.81  3.000
 16N  H4   C7  C6  110.03  3.000
 16N  H3   C7  C6  113.22  3.000
 16N  C8   C7  C6  102.98  3.000
 16N  H6   C8  H5  107.37  3.000
 16N  H6   C8  C9  112.80  3.000
 16N  H5   C8  C9  109.33  3.000
 16N  H6   C8  C7  112.81  3.000
 16N  H5   C8  C7  109.31  3.000
 16N  C9   C8  C7  105.16  3.000
 16N  H8   C9  H7  106.81  3.000
 16N  H8   C9  C5  110.02  3.000
 16N  H7   C9  C5  113.22  3.000
 16N  H8   C9  C8  111.02  3.000
 16N  H7   C9  C8  112.86  3.000
 16N  C5   C9  C8  102.98  3.000
 16N  C4   C5  C9  129.14  3.000
 16N  C9   C5  C6  110.41  3.000
 16N  C4   C5  C6  120.44  3.000
 16N  H9   C4  C3  120.09  3.000
 16N  H9   C4  C5  120.74  3.000
 16N  C3   C4  C5  119.17  3.000
 16N  H10  C3  C4  119.79  3.000
 16N  H10  C3  C2  119.82  3.000
 16N  C4   C3  C2  120.38  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
 16N  CONST_01  C4   C3  C2  C1     0.00   0.0  0
 16N  CONST_02  C4   C5  C6  C1     0.00   0.0  0
 16N  CONST_03  C5   C6  C1  C2     0.00   0.0  0
 16N  CONST_04  C5   C4  C3  C2     0.00   0.0  0
 16N  CONST_05  C3   C2  C1  C6     0.00   0.0  0
 16N  CONST_06  C3   C4  C5  C6     0.00   0.0  0
 16N  CONST_07  H10  C3  C2  C1   180.00   0.0  0
 16N  CONST_08  H9   C4  C3  C2   180.00   0.0  0
 16N  CONST_09  H2   C2  C1  C6   180.00   0.0  0
 16N  CONST_10  H1   C1  C6  C7     0.00   0.0  0
 16N  Var_01    C8   C7  C6  C1  -163.67  30.0  1
 16N  Var_02    C9   C8  C7  C6   -27.08  30.0  1
 16N  Var_03    C8   C9  C5  C6   -17.20  30.0  1
 16N  Var_04    C5   C9  C8  C7    27.10  30.0  1

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
 16N  plan-1  C1   0.020
 16N  plan-1  C2   0.020
 16N  plan-1  C6   0.020
 16N  plan-1  C7   0.020
 16N  plan-1  C9   0.020
 16N  plan-1  C5   0.020
 16N  plan-1  C4   0.020
 16N  plan-1  C3   0.020
 16N  plan-1  H1   0.020
 16N  plan-1  H2   0.020
 16N  plan-1  H9   0.020
 16N  plan-1  H10  0.020

