# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Thu Jul 22 11:14:17 2021
#   Inital geometry file: a 45 line input string
#   Ligand name: 3-oxidanylidenepentanoic acid
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CCC(=O)CC(O)=O
#
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
 QT8  QT8  '3-oxidanylidenepentanoic acid'  ligand  16  8  .  2022-03-23  2022-11-17
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as GRAND
;

data_comp_QT8
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
 QT8  OAB  O  OH1   0  -0.585  -21.8579  -11.8161  -24.3652
 QT8  CAH  C  C     0   0.563  -22.2548  -11.0187  -25.3442
 QT8  OAC  O  O     0  -0.435  -23.3779  -10.9969  -25.7810
 QT8  CAF  C  CH2   0  -0.698  -21.1348  -10.1427  -25.8426
 QT8  CAE  C  C     0   0.416  -21.6063   -9.3244  -27.0293
 QT8  OAA  O  O     0  -0.389  -21.5035   -9.7528  -28.1538
 QT8  CAD  C  CH2   0  -0.562  -22.1905   -7.9789  -26.7115
 QT8  CAG  C  CH3   0  -0.664  -22.7910   -7.2534  -27.9004
 QT8  H1   H  HOH1  0   0.485  -22.5964  -12.3673  -24.0647
 QT8  H2   H  HCH2  0   0.318  -20.2873  -10.7695  -26.1290
 QT8  H3   H  HCH2  0   0.311  -20.7985   -9.5026  -25.0222
 QT8  H4   H  HCH2  0   0.275  -21.3908   -7.3874  -26.2507
 QT8  H5   H  HCH2  0   0.268  -22.9286   -8.1108  -25.9137
 QT8  H6   H  HCH3  0   0.237  -23.1677   -6.2778  -27.5962
 QT8  H7   H  HCH3  0   0.230  -22.0553   -7.0947  -28.6880
 QT8  H8   H  HCH3  0   0.231  -23.6238   -7.8118  -28.3269

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
 QT8  OAA  CAE  double  1.208  0.020  1.208
 QT8  CAG  CAD  single  1.517  0.020  1.517
 QT8  CAE  CAD  single  1.501  0.020  1.501
 QT8  CAE  CAF  single  1.517  0.020  1.517
 QT8  OAC  CAH  double  1.205  0.020  1.205
 QT8  CAF  CAH  single  1.507  0.020  1.507
 QT8  CAH  OAB  single  1.324  0.020  1.324
 QT8  OAB  H1   single  0.850  0.020  0.980
 QT8  CAF  H2   single  0.970  0.020  1.090
 QT8  CAF  H3   single  0.970  0.020  1.090
 QT8  CAD  H4   single  0.970  0.020  1.090
 QT8  CAD  H5   single  0.970  0.020  1.090
 QT8  CAG  H6   single  0.970  0.020  1.090
 QT8  CAG  H7   single  0.970  0.020  1.090
 QT8  CAG  H8   single  0.970  0.020  1.090

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
 QT8  H1   OAB  CAH  110.08  3.000
 QT8  CAF  CAH  OAC  124.21  3.000
 QT8  CAF  CAH  OAB  111.84  3.000
 QT8  OAC  CAH  OAB  123.95  3.000
 QT8  H3   CAF  H2   107.09  3.000
 QT8  H3   CAF  CAE  111.52  3.000
 QT8  H2   CAF  CAE  110.22  3.000
 QT8  H3   CAF  CAH  108.71  3.000
 QT8  H2   CAF  CAH  109.26  3.000
 QT8  CAE  CAF  CAH  109.97  3.000
 QT8  CAD  CAE  OAA  123.25  3.000
 QT8  CAD  CAE  CAF  116.04  3.000
 QT8  OAA  CAE  CAF  120.71  3.000
 QT8  H5   CAD  H4   104.50  3.000
 QT8  H5   CAD  CAG  111.22  3.000
 QT8  H4   CAD  CAG  111.11  3.000
 QT8  H5   CAD  CAE  107.99  3.000
 QT8  H4   CAD  CAE  106.78  3.000
 QT8  CAG  CAD  CAE  114.64  3.000
 QT8  H8   CAG  H7   107.93  3.000
 QT8  H8   CAG  H6   107.70  3.000
 QT8  H7   CAG  H6   107.76  3.000
 QT8  H8   CAG  CAD  111.36  3.000
 QT8  H7   CAG  CAD  111.66  3.000
 QT8  H6   CAG  CAD  110.28  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
 QT8  CONST_01  H1   OAB  CAH  OAC     0.00   0.0  0
 QT8  Var_01    CAE  CAF  CAH  OAB   175.73  30.0  2
 QT8  Var_02    OAA  CAE  CAF  CAH   -89.34  30.0  1
 QT8  Var_03    CAG  CAD  CAE  CAF  -173.54  30.0  3
 QT8  Var_04    H6   CAG  CAD  CAE  -178.44  30.0  3

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
 QT8  plan-1  CAF  0.020
 QT8  plan-1  CAE  0.020
 QT8  plan-1  OAA  0.020
 QT8  plan-1  CAD  0.020
 QT8  plan-2  OAB  0.020
 QT8  plan-2  CAH  0.020
 QT8  plan-2  OAC  0.020
 QT8  plan-2  CAF  0.020
 QT8  plan-2  H1   0.020

