# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Mon Aug  1 08:11:44 2022
#   Inital geometry file: a 66 line input string
#   Ligand name: (3~{S})-2-oxidanylidene-3-propyl-pentanedioic acid
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CCC[C@@H](CC(O)=O)C(=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
 QVW  QVW  "3-propyl-2-oxoglutarate"
  ligand  23  13  .  2022-08-10  2022-08-10
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_QVW
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
 QVW  C01  C  C      0   0.392  17.4542  25.3357  29.1571
 QVW  C02  C  C      0   0.302  21.2622  25.6553  28.3697
 QVW  C03  C  CH1    0  -0.365  19.9309  25.0031  28.6692
 QVW  C04  C  CH2    0  -0.529  18.7998  26.0139  28.8386
 QVW  C05  C  CH2    0  -0.440  20.0856  24.0374  29.8578
 QVW  C06  C  CH2    0  -0.423  20.4420  24.6960  31.1851
 QVW  C07  C  CH3    0  -0.657  20.4883  23.6891  32.3260
 QVW  O01  O  O      0  -0.587  22.3109  24.0463  27.0374
 QVW  O02  O  O      0  -0.616  17.0237  24.5352  28.2992
 QVW  O03  O  OC    -1  -0.610  16.9023  25.6331  30.2366
 QVW  O05  O  OC    -1  -0.586  23.3701  24.7329  28.8960
 QVW  H01  H  HCH1   0   0.251  19.7055  24.3754  27.7995
 QVW  H03  H  HCH2   0   0.219  18.6989  26.5754  27.9040
 QVW  H02  H  HCH2   0   0.198  19.0507  26.7434  29.6112
 QVW  H04  H  HCH2   0   0.231  19.1523  23.4793  29.9677
 QVW  H05  H  HCH2   0   0.229  20.8416  23.2835  29.6176
 QVW  H07  H  HCH2   0   0.210  21.4147  25.1902  31.1026
 QVW  H06  H  HCH2   0   0.216  19.7160  25.4774  31.4206
 QVW  H10  H  HCH3   0   0.224  20.7225  24.1709  33.2759
 QVW  H08  H  HCH3   0   0.215  19.5279  23.1833  32.4417
 QVW  H09  H  HCH3   0   0.215  21.2450  22.9227  32.1472
 QVW  C08  C  C      0   0.340  22.4356  24.7145  28.0788
 QVW  O04  O  O      0  -0.427  21.4143  26.8600  28.3227

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
 QVW  O01  C08  deloc   1.244  0.020  1.244
 QVW  O02  C01  deloc   1.250  0.020  1.250
 QVW  O05  C08  deloc   1.242  0.020  1.242
 QVW  C08  C02  single  1.532  0.020  1.532
 QVW  C01  C04  single  1.540  0.020  1.540
 QVW  C01  O03  deloc   1.248  0.020  1.248
 QVW  C02  C03  single  1.512  0.020  1.512
 QVW  C02  O04  double  1.215  0.020  1.215
 QVW  C04  C03  single  1.526  0.020  1.526
 QVW  C03  C05  single  1.539  0.020  1.539
 QVW  C05  C06  single  1.524  0.020  1.524
 QVW  C06  C07  single  1.522  0.020  1.522
 QVW  C03  H01  single  0.970  0.020  1.090
 QVW  C04  H03  single  0.970  0.020  1.090
 QVW  C04  H02  single  0.970  0.020  1.090
 QVW  C05  H04  single  0.970  0.020  1.090
 QVW  C05  H05  single  0.970  0.020  1.090
 QVW  C06  H07  single  0.970  0.020  1.090
 QVW  C06  H06  single  0.970  0.020  1.090
 QVW  C07  H10  single  0.970  0.020  1.090
 QVW  C07  H08  single  0.970  0.020  1.090
 QVW  C07  H09  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
 QVW  O03  C01  O02  126.43  3.000
 QVW  O03  C01  C04  117.40  3.000
 QVW  O02  C01  C04  116.17  3.000
 QVW  O04  C02  C08  120.38  3.000
 QVW  O04  C02  C03  123.05  3.000
 QVW  C08  C02  C03  116.55  3.000
 QVW  H01  C03  C05  105.91  3.000
 QVW  H01  C03  C04  108.36  3.000
 QVW  C05  C03  C04  113.84  3.000
 QVW  H01  C03  C02  105.72  3.000
 QVW  C05  C03  C02  109.57  3.000
 QVW  C04  C03  C02  112.87  3.000
 QVW  H02  C04  H03  106.41  3.000
 QVW  H02  C04  C03  110.53  3.000
 QVW  H03  C04  C03  108.25  3.000
 QVW  H02  C04  C01  110.41  3.000
 QVW  H03  C04  C01  108.77  3.000
 QVW  C03  C04  C01  112.26  3.000
 QVW  H05  C05  H04  105.08  3.000
 QVW  H05  C05  C06  109.11  3.000
 QVW  H04  C05  C06  109.44  3.000
 QVW  H05  C05  C03  109.40  3.000
 QVW  H04  C05  C03  108.19  3.000
 QVW  C06  C05  C03  115.15  3.000
 QVW  H06  C06  H07  106.50  3.000
 QVW  H06  C06  C07  109.38  3.000
 QVW  H07  C06  C07  109.16  3.000
 QVW  H06  C06  C05  109.97  3.000
 QVW  H07  C06  C05  109.72  3.000
 QVW  C07  C06  C05  111.96  3.000
 QVW  H09  C07  H08  107.57  3.000
 QVW  H09  C07  H10  107.70  3.000
 QVW  H08  C07  H10  107.54  3.000
 QVW  H09  C07  C06  111.27  3.000
 QVW  H08  C07  C06  111.05  3.000
 QVW  H10  C07  C06  111.53  3.000
 QVW  O05  C08  O01  129.40  3.000
 QVW  O05  C08  C02  116.26  3.000
 QVW  O01  C08  C02  114.34  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
 QVW  Var_01  O01  C08  C02  C03    65.46  30.0  2
 QVW  Var_02  O05  C08  C02  C03  -115.14  30.0  2
 QVW  Var_03  O02  C01  C04  C03   -60.25  30.0  2
 QVW  Var_04  O03  C01  C04  C03   119.70  30.0  2
 QVW  Var_05  C07  C06  C05  C03   176.30  30.0  3
 QVW  Var_06  O04  C02  C08  O01  -112.79  30.0  2
 QVW  Var_07  O05  C08  C02  O04    66.61  30.0  2
 QVW  Var_08  H07  C06  C05  C03   -62.34  30.0  3
 QVW  Var_09  H06  C06  C05  C03    54.49  30.0  3
 QVW  Var_10  H10  C07  C06  C05  -178.76  30.0  3
 QVW  Var_11  H08  C07  C06  C05   -58.83  30.0  3
 QVW  Var_12  H09  C07  C06  C05    60.96  30.0  3
 QVW  Var_13  H04  C05  C06  C07    54.20  30.0  1
 QVW  Var_14  H05  C05  C06  C07   -60.27  30.0  1
 QVW  Var_15  H03  C04  C01  O02    59.52  30.0  3
 QVW  Var_16  H02  C04  C01  O02   175.93  30.0  3
 QVW  Var_17  H03  C04  C01  O03  -120.54  30.0  3
 QVW  Var_18  H02  C04  C01  O03    -4.13  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
 QVW  chir_01  C03  C02  C04  C05  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
 QVW  plan-1  C02  0.020
 QVW  plan-1  C03  0.020
 QVW  plan-1  C08  0.020
 QVW  plan-1  O04  0.020
 QVW  plan-2  C01  0.020
 QVW  plan-2  C04  0.020
 QVW  plan-2  O02  0.020
 QVW  plan-2  O03  0.020
 QVW  plan-3  C02  0.020
 QVW  plan-3  O01  0.020
 QVW  plan-3  O05  0.020
 QVW  plan-3  C08  0.020

