# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Wed May  6 04:26:47 2020
#   Inital geometry file: a 59 line input string
#   Ligand name: 4-oxo-4,5,6,7-tetrahydro-1-benzofuran-3-carboxylic acid
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: OC(=O)c1coc2CCCC(=O)c12
#
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
 TTY  TTY  '4-oxo-4,5,6,7-tetrahydro-1-benzofuran-3-carboxylic acid'  ligand  20  13  .  2021-08-23  2021-08-23  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_TTY
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
 TTY  OAA  O  OC    -1  -0.693  -3.3933  -0.4565  -0.4093
 TTY  CAI  C  C      0   0.264  -2.4318   0.2259  -0.0019
 TTY  OAC  O  O      0  -0.575  -2.4678   1.3714   0.4761
 TTY  CAK  C  CR5    0   0.023  -1.0863  -0.4590  -0.0651
 TTY  CAM  C  CR5    0  -0.267   0.2664   0.0487  -0.0015
 TTY  CAJ  C  C      0   0.286   0.8540   1.3880  -0.0235
 TTY  OAB  O  O      0  -0.364   0.2302   2.4054  -0.2444
 TTY  CAF  C  CH2    0  -0.516   2.3450   1.4149   0.2581
 TTY  CAE  C  CH2    0  -0.487   3.0955   0.2638  -0.4084
 TTY  CAG  C  CH2    0  -0.506   2.5635  -1.0927   0.0469
 TTY  CAL  C  CR5    0   0.368   1.0844  -1.0458   0.0035
 TTY  OAH  O  O      0  -0.340   0.3625  -2.1665  -0.0406
 TTY  CAD  C  CR15   0  -0.083  -0.9473  -1.8033  -0.0859
 TTY  H2   H  HCH2   0   0.280   2.7472   2.3762  -0.0637
 TTY  H3   H  HCH2   0   0.202   2.4769   1.3587   1.3455
 TTY  H4   H  HCH2   0   0.228   2.9929   0.3456  -1.4934
 TTY  H5   H  HCH2   0   0.269   4.1596   0.3403  -0.1850
 TTY  H6   H  HCH2   0   0.310   2.9491  -1.8976  -0.5818
 TTY  H7   H  HCH2   0   0.296   2.8946  -1.3055   1.0694
 TTY  H8   H  HCR5   0   0.303  -1.6629  -2.6083  -0.1122

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
 TTY  OAB  CAJ  double    1.214  0.020  1.214
 TTY  CAF  CAE  single    1.527  0.020  1.527
 TTY  CAF  CAJ  single    1.518  0.020  1.518
 TTY  CAE  CAG  single    1.527  0.020  1.527
 TTY  CAJ  CAM  single    1.463  0.020  1.463
 TTY  CAM  CAL  aromatic  1.366  0.020  1.366
 TTY  CAM  CAK  aromatic  1.446  0.020  1.446
 TTY  CAG  CAL  single    1.481  0.020  1.481
 TTY  OAC  CAI  deloc     1.242  0.020  1.242
 TTY  CAI  CAK  single    1.511  0.020  1.511
 TTY  CAI  OAA  deloc     1.247  0.020  1.247
 TTY  CAL  OAH  aromatic  1.334  0.020  1.334
 TTY  CAK  CAD  aromatic  1.352  0.020  1.352
 TTY  OAH  CAD  aromatic  1.360  0.020  1.360
 TTY  CAF  H2   single    0.970  0.020  1.090
 TTY  CAF  H3   single    0.970  0.020  1.090
 TTY  CAE  H4   single    0.970  0.020  1.090
 TTY  CAE  H5   single    0.970  0.020  1.090
 TTY  CAG  H6   single    0.970  0.020  1.090
 TTY  CAG  H7   single    0.970  0.020  1.090
 TTY  CAD  H8   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
 TTY  CAK  CAI  OAC  117.39  3.000
 TTY  CAK  CAI  OAA  115.13  3.000
 TTY  OAC  CAI  OAA  127.45  3.000
 TTY  CAD  CAK  CAM  104.69  3.000
 TTY  CAD  CAK  CAI  122.89  3.000
 TTY  CAM  CAK  CAI  132.21  3.000
 TTY  CAL  CAM  CAJ  119.54  3.000
 TTY  CAL  CAM  CAK  106.19  3.000
 TTY  CAJ  CAM  CAK  134.15  3.000
 TTY  CAF  CAJ  OAB  121.59  3.000
 TTY  CAF  CAJ  CAM  114.08  3.000
 TTY  OAB  CAJ  CAM  124.32  3.000
 TTY  H3   CAF  H2   107.06  3.000
 TTY  H3   CAF  CAE  109.57  3.000
 TTY  H2   CAF  CAE  110.75  3.000
 TTY  H3   CAF  CAJ  107.53  3.000
 TTY  H2   CAF  CAJ  108.86  3.000
 TTY  CAE  CAF  CAJ  112.86  3.000
 TTY  H5   CAE  H4   106.85  3.000
 TTY  H5   CAE  CAG  109.96  3.000
 TTY  H4   CAE  CAG  109.26  3.000
 TTY  H5   CAE  CAF  109.72  3.000
 TTY  H4   CAE  CAF  109.31  3.000
 TTY  CAG  CAE  CAF  111.61  3.000
 TTY  H7   CAG  H6   106.71  3.000
 TTY  H7   CAG  CAL  109.60  3.000
 TTY  H6   CAG  CAL  111.06  3.000
 TTY  H7   CAG  CAE  110.22  3.000
 TTY  H6   CAG  CAE  111.12  3.000
 TTY  CAL  CAG  CAE  108.14  3.000
 TTY  OAH  CAL  CAG  121.00  3.000
 TTY  OAH  CAL  CAM  110.42  3.000
 TTY  CAG  CAL  CAM  128.58  3.000
 TTY  CAD  OAH  CAL  107.33  3.000
 TTY  H8   CAD  OAH  116.16  3.000
 TTY  H8   CAD  CAK  132.47  3.000
 TTY  OAH  CAD  CAK  111.35  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
 TTY  CONST_01  OAH  CAL  CAM  CAK    0.00   0.0  0
 TTY  CONST_02  CAL  OAH  CAD  CAK    0.00   0.0  0
 TTY  CONST_03  CAD  OAH  CAL  CAM    0.00   0.0  0
 TTY  CONST_04  OAH  CAD  CAK  CAM    0.00   0.0  0
 TTY  CONST_05  CAD  CAK  CAM  CAL    0.00   0.0  0
 TTY  CONST_06  CAJ  CAM  CAK  CAI    0.00   0.0  0
 TTY  CONST_07  CAL  CAM  CAK  CAI  180.00   0.0  0
 TTY  CONST_08  OAH  CAD  CAK  CAI  180.00   0.0  0
 TTY  CONST_09  H8   CAD  CAK  CAM  180.00   0.0  0
 TTY  Var_01    CAF  CAJ  CAM  CAK  172.23  30.0  1
 TTY  Var_02    CAE  CAF  CAJ  CAM   39.97  30.0  1
 TTY  Var_03    CAE  CAG  CAL  CAM  -19.95  30.0  1
 TTY  Var_04    CAG  CAE  CAF  CAJ  -58.64  30.0  1
 TTY  Var_05    CAL  CAG  CAE  CAF   45.73  30.0  1
 TTY  Var_06    CAM  CAK  CAI  OAA  163.21  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
 TTY  plan-1  CAM  0.020
 TTY  plan-1  CAJ  0.020
 TTY  plan-1  OAB  0.020
 TTY  plan-1  CAF  0.020
 TTY  plan-2  CAI  0.020
 TTY  plan-2  CAK  0.020
 TTY  plan-2  CAM  0.020
 TTY  plan-2  CAJ  0.020
 TTY  plan-2  CAG  0.020
 TTY  plan-2  CAL  0.020
 TTY  plan-2  OAH  0.020
 TTY  plan-2  CAD  0.020
 TTY  plan-2  H8   0.020
 TTY  plan-3  OAA  0.020
 TTY  plan-3  CAI  0.020
 TTY  plan-3  OAC  0.020
 TTY  plan-3  CAK  0.020

