# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Thu Apr  9 21:19:30 2020
#   Inital geometry file: a 60 line input string
#   Ligand name: 2,3-dihydro-1H-indene-2-carboxylic acid
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: OC(=O)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
 6FZ  6FZ  '2,3-dihydro-1H-indene-2-carboxylic acid'  ligand  21  12  .  2021-08-05  2021-08-05  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as GRAND
;

data_comp_6FZ
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
 6FZ  C1  C  C1     0  -0.263   3.3783   0.7191  -0.1046
 6FZ  C2  C  C1     0  -0.331   2.1679   1.4058  -0.1497
 6FZ  C3  C  C      0   0.094   0.9814   0.6937  -0.0646
 6FZ  C4  C  C      0   0.094   0.9997  -0.6955   0.0606
 6FZ  C5  C  C1     0  -0.331   2.2044  -1.3805   0.1015
 6FZ  C6  C  CH2    0  -0.484  -0.4029  -1.2315   0.1220
 6FZ  C7  C  CH1    0  -0.395  -1.2345   0.0121   0.4777
 6FZ  C8  C  CH2    0  -0.484  -0.4352   1.1952  -0.0965
 6FZ  C9  C  C      0   0.422  -2.7115  -0.0418   0.0735
 6FZ  O   O  OC    -1  -0.613  -3.2804   1.0518  -0.1217
 6FZ  C   C  C1     0  -0.263   3.3965  -0.6656   0.0212
 6FZ  H1  H  H      0   0.247   4.3105   1.2671  -0.1621
 6FZ  H2  H  H      0   0.241   2.1599   2.4857  -0.2417
 6FZ  H3  H  H      0   0.241   2.2245  -2.4594   0.2019
 6FZ  H4  H  HCH2   0   0.234  -0.6970  -1.6316  -0.8545
 6FZ  H5  H  HCH2   0   0.237  -0.5179  -2.0443   0.8405
 6FZ  H6  H  HCH1   0   0.245  -1.2101   0.1122   1.5716
 6FZ  H7  H  HCH2   0   0.237  -0.5748   2.1193   0.4661
 6FZ  H8  H  HCH2   0   0.234  -0.7369   1.4062  -1.1282
 6FZ  H   H  H      0   0.247   4.3429  -1.1901   0.0632
 6FZ  O1  O  O      0  -0.611  -3.2374  -1.1716   0.0058

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
 6FZ  C   C5  aromatic  1.392  0.020  1.392
 6FZ  C   C1  aromatic  1.390  0.020  1.390
 6FZ  C5  C4  aromatic  1.386  0.020  1.386
 6FZ  C1  C2  aromatic  1.392  0.020  1.392
 6FZ  C4  C6  single    1.503  0.020  1.503
 6FZ  C4  C3  aromatic  1.395  0.020  1.395
 6FZ  C6  C7  single    1.538  0.020  1.538
 6FZ  C2  C3  aromatic  1.386  0.020  1.386
 6FZ  C3  C8  single    1.503  0.020  1.503
 6FZ  C7  C8  single    1.539  0.020  1.539
 6FZ  C7  C9  single    1.532  0.020  1.532
 6FZ  O1  C9  deloc     1.248  0.020  1.248
 6FZ  C9  O   deloc     1.248  0.020  1.248
 6FZ  C1  H1  single    0.930  0.020  1.080
 6FZ  C2  H2  single    0.930  0.020  1.080
 6FZ  C5  H3  single    0.930  0.020  1.080
 6FZ  C6  H4  single    0.970  0.020  1.090
 6FZ  C6  H5  single    0.970  0.020  1.090
 6FZ  C7  H6  single    0.970  0.020  1.090
 6FZ  C8  H7  single    0.970  0.020  1.090
 6FZ  C8  H8  single    0.970  0.020  1.090
 6FZ  C   H   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
 6FZ  H1  C1  C   119.84  3.000
 6FZ  H1  C1  C2  119.80  3.000
 6FZ  C   C1  C2  120.36  3.000
 6FZ  H2  C2  C3  120.70  3.000
 6FZ  H2  C2  C1  120.04  3.000
 6FZ  C3  C2  C1  119.25  3.000
 6FZ  C8  C3  C4  110.28  3.000
 6FZ  C8  C3  C2  129.34  3.000
 6FZ  C4  C3  C2  120.38  3.000
 6FZ  C6  C4  C5  129.31  3.000
 6FZ  C6  C4  C3  110.28  3.000
 6FZ  C5  C4  C3  120.40  3.000
 6FZ  H3  C5  C   120.05  3.000
 6FZ  H3  C5  C4  120.71  3.000
 6FZ  C   C5  C4  119.25  3.000
 6FZ  H5  C6  H4  106.66  3.000
 6FZ  H5  C6  C7  113.16  3.000
 6FZ  H4  C6  C7  110.87  3.000
 6FZ  H5  C6  C4  113.02  3.000
 6FZ  H4  C6  C4  110.14  3.000
 6FZ  C7  C6  C4  103.05  3.000
 6FZ  H6  C7  C9  106.69  3.000
 6FZ  H6  C7  C8  106.85  3.000
 6FZ  C9  C7  C8  115.42  3.000
 6FZ  H6  C7  C6  106.98  3.000
 6FZ  C9  C7  C6  115.58  3.000
 6FZ  C8  C7  C6  104.75  3.000
 6FZ  H8  C8  H7  106.70  3.000
 6FZ  H8  C8  C7  110.88  3.000
 6FZ  H7  C8  C7  113.10  3.000
 6FZ  H8  C8  C3  110.11  3.000
 6FZ  H7  C8  C3  113.10  3.000
 6FZ  C7  C8  C3  103.01  3.000
 6FZ  O   C9  O1  126.34  3.000
 6FZ  O   C9  C7  116.73  3.000
 6FZ  O1  C9  C7  116.89  3.000
 6FZ  H   C   C5  119.82  3.000
 6FZ  H   C   C1  119.82  3.000
 6FZ  C5  C   C1  120.36  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
 6FZ  CONST_01  C4  C5  C   C1     0.00   0.0  0
 6FZ  CONST_02  C4  C3  C2  C1     0.00   0.0  0
 6FZ  CONST_03  C5  C   C1  C2     0.00   0.0  0
 6FZ  CONST_04  C5  C4  C3  C2     0.00   0.0  0
 6FZ  CONST_05  C   C5  C4  C3     0.00   0.0  0
 6FZ  CONST_06  C   C1  C2  C3     0.00   0.0  0
 6FZ  CONST_07  H3  C5  C   C1   180.00   0.0  0
 6FZ  CONST_08  H   C   C1  C2   180.00   0.0  0
 6FZ  CONST_09  H1  C1  C2  C3   180.00   0.0  0
 6FZ  CONST_10  H2  C2  C3  C4   180.00   0.0  0
 6FZ  Var_01    C7  C8  C3  C2  -162.72  30.0  1
 6FZ  Var_02    C7  C6  C4  C3   -17.81  30.0  1

loop_
_chem_comp_chir.comp_id
_chem_comp_chir.id
_chem_comp_chir.atom_id_centre
_chem_comp_chir.atom_id_1
_chem_comp_chir.atom_id_2
_chem_comp_chir.atom_id_3
_chem_comp_chir.volume_sign
 6FZ  chir_01  C7  C6  C8  C9  negativ

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
 6FZ  plan-1  C7  0.020
 6FZ  plan-1  C9  0.020
 6FZ  plan-1  O   0.020
 6FZ  plan-1  O1  0.020
 6FZ  plan-2  C1  0.020
 6FZ  plan-2  C2  0.020
 6FZ  plan-2  C3  0.020
 6FZ  plan-2  C4  0.020
 6FZ  plan-2  C5  0.020
 6FZ  plan-2  C6  0.020
 6FZ  plan-2  C8  0.020
 6FZ  plan-2  C   0.020
 6FZ  plan-2  H1  0.020
 6FZ  plan-2  H2  0.020
 6FZ  plan-2  H3  0.020
 6FZ  plan-2  H   0.020

