# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Tue May  5 22:13:20 2020
#   Inital geometry file: a 45 line input string
#   Ligand name: 5-chloro-4-oxo-pentanoic acid
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: OC(=O)CCC(=O)CCl
#
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
 TQ9  TQ9  '5-chloro-4-oxo-pentanoic acid'  ligand  15  9  .  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_TQ9
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
 TQ9  C91   C   CH2    0  -0.561   2.0287  -0.9493   0.0741
 TQ9  C92   C   C      0   0.409   0.9219   0.0845   0.0103
 TQ9  C2    C   CH2    0  -0.554  -0.4592  -0.5103  -0.0162
 TQ9  O4    O   O      0  -0.382   1.1526   1.2665  -0.0164
 TQ9  C5    C   CH2    0  -0.586  -1.5838   0.5072  -0.0108
 TQ9  C7    C   C      0   0.420  -2.9994  -0.1020  -0.0259
 TQ9  O8    O   O      0  -0.606  -3.1010  -1.3439  -0.0400
 TQ9  O9    O   OC    -1  -0.628  -3.9381   0.7205  -0.0224
 TQ9  CL    CL  CL     0  -0.142   3.6470  -0.2160   0.0369
 TQ9  H911  H   HCH2   0   0.315   1.9346  -1.5308   0.9917
 TQ9  H912  H   HCH2   0   0.313   1.9417  -1.6408  -0.7638
 TQ9  H21C  H   HCH2   0   0.269  -0.5225  -1.1570  -0.8979
 TQ9  H22C  H   HCH2   0   0.265  -0.5473  -1.1965   0.8321
 TQ9  H51C  H   HCH2   0   0.233  -1.5017   1.1555   0.8669
 TQ9  H52C  H   HCH2   0   0.234  -1.4903   1.1754  -0.8720

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
 TQ9  C91  C92   single  1.516  0.020  1.516
 TQ9  C91  CL    single  1.777  0.020  1.777
 TQ9  C92  C2    single  1.504  0.020  1.504
 TQ9  C92  O4    double  1.205  0.020  1.205
 TQ9  C2   C5    single  1.517  0.020  1.517
 TQ9  C5   C7    single  1.541  0.020  1.541
 TQ9  C7   O8    deloc   1.246  0.020  1.246
 TQ9  C7   O9    deloc   1.248  0.020  1.248
 TQ9  C91  H911  single  0.970  0.020  1.090
 TQ9  C91  H912  single  0.970  0.020  1.090
 TQ9  C2   H21C  single  0.970  0.020  1.090
 TQ9  C2   H22C  single  0.970  0.020  1.090
 TQ9  C5   H51C  single  0.970  0.020  1.090
 TQ9  C5   H52C  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
 TQ9  H912  C91  H911  107.56  3.000
 TQ9  H912  C91  CL    108.57  3.000
 TQ9  H911  C91  CL    108.44  3.000
 TQ9  H912  C91  C92   110.00  3.000
 TQ9  H911  C91  C92   109.64  3.000
 TQ9  CL    C91  C92   112.50  3.000
 TQ9  O4    C92  C2    124.30  3.000
 TQ9  O4    C92  C91   122.03  3.000
 TQ9  C2    C92  C91   113.67  3.000
 TQ9  H22C  C2   H21C  104.42  3.000
 TQ9  H22C  C2   C5    110.98  3.000
 TQ9  H21C  C2   C5    110.86  3.000
 TQ9  H22C  C2   C92   107.95  3.000
 TQ9  H21C  C2   C92   107.51  3.000
 TQ9  C5    C2   C92   114.55  3.000
 TQ9  H52C  C5   H51C  105.26  3.000
 TQ9  H52C  C5   C7    108.19  3.000
 TQ9  H51C  C5   C7    108.12  3.000
 TQ9  H52C  C5   C2    110.09  3.000
 TQ9  H51C  C5   C2    110.16  3.000
 TQ9  C7    C5   C2    114.58  3.000
 TQ9  O9    C7   O8    126.55  3.000
 TQ9  O9    C7   C5    115.49  3.000
 TQ9  O8    C7   C5    117.96  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
 TQ9  Var_01  C5  C2   C92  C91   177.12  30.0  3
 TQ9  Var_02  C7  C5   C2   C92  -179.51  30.0  3
 TQ9  Var_03  CL  C91  C92  C2    177.65  30.0  1
 TQ9  Var_04  O8  C7   C5   C2      0.05  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
 TQ9  plan-1  C91  0.020
 TQ9  plan-1  C92  0.020
 TQ9  plan-1  C2   0.020
 TQ9  plan-1  O4   0.020
 TQ9  plan-2  C5   0.020
 TQ9  plan-2  C7   0.020
 TQ9  plan-2  O8   0.020
 TQ9  plan-2  O9   0.020

