# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Mon Aug  1 07:22:18 2022
#   Inital geometry file: a 66 line input string
#   Ligand name: (4~{S})-2-oxidanylidene-4-propyl-pentanedioic acid
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CCC[C@@H](CC(=O)C(O)=O)C(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
 QW2  QW2  "(4~{S})-2-oxidanylidene-4-propyl-pentanedioic acid"  ligand  23  13  .  2022-08-10  2022-09-22
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_QW2
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
 QW2  C01  C  CH2    0  -0.397  18.8576  -24.8117   6.3209
 QW2  C02  C  CH2    0  -0.428  20.2155  -25.0658   5.6765
 QW2  C03  C  CH3    0  -0.655  20.2992  -24.4650   4.2791
 QW2  C04  C  C      0   0.342  22.2356  -24.8449   9.0844
 QW2  C05  C  C      0   0.422  17.1804  -25.1699   8.1586
 QW2  C06  C  CH1    0  -0.369  18.6451  -25.4236   7.7108
 QW2  C07  C  CH2    0  -0.555  19.6802  -24.9186   8.7102
 QW2  C08  C  C      0   0.275  20.9962  -25.6585   8.7136
 QW2  O01  O  O      0  -0.433  21.0729  -26.8543   8.5051
 QW2  O02  O  O      0  -0.585  23.1264  -24.7724   8.2220
 QW2  O03  O  OC    -1  -0.591  22.1990  -24.3465  10.2231
 QW2  O04  O  O      0  -0.616  16.2994  -25.6076   7.3892
 QW2  O05  O  OC    -1  -0.594  16.9852  -24.5576   9.2274
 QW2  H04  H  HCH2   0   0.196  18.6989  -23.7275   6.3846
 QW2  H05  H  HCH2   0   0.212  18.0820  -25.1938   5.6532
 QW2  H06  H  HCH2   0   0.206  20.4001  -26.1430   5.6230
 QW2  H07  H  HCH2   0   0.208  21.0218  -24.6503   6.2885
 QW2  H08  H  HCH3   0   0.223  21.2713  -24.6483   3.8200
 QW2  H10  H  HCH3   0   0.213  19.5369  -24.8881   3.6220
 QW2  H09  H  HCH3   0   0.213  20.1449  -23.3846   4.3058
 QW2  H03  H  HCH1   0   0.214  18.7563  -26.5104   7.6156
 QW2  H01  H  HCH2   0   0.230  19.8608  -23.8476   8.5760
 QW2  H02  H  HCH2   0   0.268  19.2864  -25.0113   9.7278

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
 QW2  C03  C02  single  1.523  0.020  1.523
 QW2  C02  C01  single  1.524  0.020  1.524
 QW2  C01  C06  single  1.533  0.020  1.533
 QW2  O04  C05  deloc   1.249  0.020  1.249
 QW2  C06  C05  single  1.552  0.020  1.552
 QW2  C06  C07  single  1.525  0.020  1.525
 QW2  C05  O05  deloc   1.247  0.020  1.247
 QW2  O01  C08  double  1.216  0.020  1.216
 QW2  C08  C07  single  1.510  0.020  1.510
 QW2  C08  C04  single  1.528  0.020  1.528
 QW2  O02  C04  deloc   1.242  0.020  1.242
 QW2  C04  O03  deloc   1.244  0.020  1.244
 QW2  C01  H04  single  0.970  0.020  1.090
 QW2  C01  H05  single  0.970  0.020  1.090
 QW2  C02  H06  single  0.970  0.020  1.090
 QW2  C02  H07  single  0.970  0.020  1.090
 QW2  C03  H08  single  0.970  0.020  1.090
 QW2  C03  H10  single  0.970  0.020  1.090
 QW2  C03  H09  single  0.970  0.020  1.090
 QW2  C06  H03  single  0.970  0.020  1.090
 QW2  C07  H01  single  0.970  0.020  1.090
 QW2  C07  H02  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
 QW2  H05  C01  H04  106.16  3.000
 QW2  H05  C01  C06  108.42  3.000
 QW2  H04  C01  C06  108.76  3.000
 QW2  H05  C01  C02  108.41  3.000
 QW2  H04  C01  C02  108.54  3.000
 QW2  C06  C01  C02  116.11  3.000
 QW2  H07  C02  H06  106.08  3.000
 QW2  H07  C02  C03  108.83  3.000
 QW2  H06  C02  C03  109.52  3.000
 QW2  H07  C02  C01  110.89  3.000
 QW2  H06  C02  C01  109.57  3.000
 QW2  C03  C02  C01  111.78  3.000
 QW2  H09  C03  H10  107.43  3.000
 QW2  H09  C03  H08  107.62  3.000
 QW2  H10  C03  H08  107.69  3.000
 QW2  H09  C03  C02  111.11  3.000
 QW2  H10  C03  C02  111.15  3.000
 QW2  H08  C03  C02  111.64  3.000
 QW2  O03  C04  O02  129.31  3.000
 QW2  O03  C04  C08  114.31  3.000
 QW2  O02  C04  C08  116.37  3.000
 QW2  O05  C05  O04  126.13  3.000
 QW2  O05  C05  C06  118.36  3.000
 QW2  O04  C05  C06  115.51  3.000
 QW2  H03  C06  C07  108.44  3.000
 QW2  H03  C06  C05  106.42  3.000
 QW2  C07  C06  C05  113.41  3.000
 QW2  H03  C06  C01  107.62  3.000
 QW2  C07  C06  C01  111.58  3.000
 QW2  C05  C06  C01  109.08  3.000
 QW2  H02  C07  H01  104.85  3.000
 QW2  H02  C07  C08  105.66  3.000
 QW2  H01  C07  C08  109.64  3.000
 QW2  H02  C07  C06  109.69  3.000
 QW2  H01  C07  C06  110.84  3.000
 QW2  C08  C07  C06  115.52  3.000
 QW2  O01  C08  C07  122.44  3.000
 QW2  C07  C08  C04  116.52  3.000
 QW2  O01  C08  C04  120.92  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
 QW2  Var_01  C06  C01  C02  C03   177.64  30.0  3
 QW2  Var_02  C06  C07  C08  C04   149.19  30.0  3
 QW2  Var_03  O01  C08  C07  C06   -34.68  30.0  1
 QW2  Var_04  O02  C04  C08  C07  -119.66  30.0  2
 QW2  Var_05  O03  C04  C08  C07    60.31  30.0  2
 QW2  Var_06  O02  C04  C08  O01    64.14  30.0  2
 QW2  Var_07  O03  C04  C08  O01  -115.88  30.0  2
 QW2  Var_08  H08  C03  C02  C01  -179.98  30.0  3
 QW2  Var_09  H10  C03  C02  C01   -59.71  30.0  3
 QW2  Var_10  H09  C03  C02  C01    59.87  30.0  3
 QW2  Var_11  H04  C01  C02  C03   -59.53  30.0  3
 QW2  Var_12  H05  C01  C02  C03    55.36  30.0  3
 QW2  Var_13  H01  C07  C08  C04    23.11  30.0  3
 QW2  Var_14  H02  C07  C08  C04   -89.38  30.0  3
 QW2  Var_15  H06  C02  C01  C06    56.04  30.0  1
 QW2  Var_16  H07  C02  C01  C06   -60.72  30.0  1
 QW2  Var_17  H01  C07  C08  O01  -160.76  30.0  3
 QW2  Var_18  H02  C07  C08  O01    86.75  30.0  3

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
 QW2  chir_01  C06  C01  C05  C07  positiv

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
 QW2  plan-1  C04  0.020
 QW2  plan-1  C07  0.020
 QW2  plan-1  C08  0.020
 QW2  plan-1  O01  0.020
 QW2  plan-2  C04  0.020
 QW2  plan-2  C08  0.020
 QW2  plan-2  O02  0.020
 QW2  plan-2  O03  0.020
 QW2  plan-3  C05  0.020
 QW2  plan-3  C06  0.020
 QW2  plan-3  O04  0.020
 QW2  plan-3  O05  0.020

