# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Mon Apr  6 00:26:29 2020
#   Inital geometry file: a 65 line input string
#   Ligand name: (4S)-4-methyl-2,5,7-trioxoheptanoic acid
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: C[C@@H](CC(=O)C(O)=O)C(=O)CC=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
 58U  58U  '(4S)-4-methyl-2,5,7-trioxoheptanoic acid'  ligand  22  13  .  2021-08-04  2021-08-04  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_58U
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
 58U  O12  O  OC    -1  -0.582   4.4472  -0.0561   0.1989
 58U  C11  C  C      0   0.351   3.3803   0.5615   0.0846
 58U  O13  O  O      0  -0.577   3.1963   1.7638  -0.1687
 58U  C3   C  C      0   0.236   2.0892  -0.2814   0.2992
 58U  C5   C  C      0   0.423  -1.7201   0.2239  -0.0540
 58U  C6   C  CH2    0  -0.680  -2.9079  -0.4091   0.6398
 58U  C7   C  C1     0   0.197  -4.1626   0.3941   0.4590
 58U  O14  O  O      0  -0.369  -5.1630  -0.0257  -0.0643
 58U  C2   C  CH2    0  -0.539   0.7817   0.3705  -0.0711
 58U  C1   C  CH1    0  -0.357  -0.4252  -0.5545   0.0063
 58U  C10  C  CH3    0  -0.663  -0.4439  -1.5745  -1.1425
 58U  O16  O  O      0  -0.397   2.1527  -1.3910   0.7754
 58U  H2   H  HCH2   0   0.296  -3.0472  -1.4368   0.2963
 58U  H3   H  HCH2   0   0.312  -2.6781  -0.4626   1.7110
 58U  H4   H  H      0   0.201  -4.1228   1.4166   0.8680
 58U  H5   H  HCH2   0   0.281   0.6642   1.2232   0.6060
 58U  H6   H  HCH2   0   0.265   0.8733   0.8135  -1.0659
 58U  H7   H  HCH1   0   0.264  -0.4112  -1.1071   0.9501
 58U  H8   H  HCH3   0   0.241  -1.3153  -2.2277  -1.0944
 58U  H9   H  HCH3   0   0.234  -0.4520  -1.0683  -2.1087
 58U  H10  H  HCH3   0   0.255   0.4393  -2.2081  -1.0993
 58U  O4   O  O      0  -0.392  -1.8303   1.2735  -0.6448

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
 58U  O13  C11  deloc   1.242  0.020  1.242
 58U  O12  C11  deloc   1.238  0.020  1.238
 58U  C11  C3   single  1.557  0.020  1.557
 58U  C3   C2   single  1.507  0.020  1.507
 58U  C3   O16  double  1.209  0.020  1.209
 58U  C2   C1   single  1.523  0.020  1.523
 58U  C1   C10  single  1.536  0.020  1.536
 58U  C1   C5   single  1.512  0.020  1.512
 58U  O4   C5   double  1.209  0.020  1.209
 58U  C5   C6   single  1.514  0.020  1.514
 58U  C6   C7   single  1.501  0.020  1.501
 58U  C7   O14  double  1.204  0.020  1.204
 58U  C6   H2   single  0.970  0.020  1.090
 58U  C6   H3   single  0.970  0.020  1.090
 58U  C7   H4   single  0.930  0.020  1.080
 58U  C2   H5   single  0.970  0.020  1.090
 58U  C2   H6   single  0.970  0.020  1.090
 58U  C1   H7   single  0.970  0.020  1.090
 58U  C10  H8   single  0.970  0.020  1.090
 58U  C10  H9   single  0.970  0.020  1.090
 58U  C10  H10  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
 58U  C3   C11  O13  115.42  3.000
 58U  C3   C11  O12  115.59  3.000
 58U  O13  C11  O12  128.99  3.000
 58U  O16  C3   C2   122.63  3.000
 58U  O16  C3   C11  120.51  3.000
 58U  C2   C3   C11  116.83  3.000
 58U  C1   C5   C6   115.99  3.000
 58U  C6   C5   O4   121.00  3.000
 58U  C1   C5   O4   122.98  3.000
 58U  H3   C6   H2   106.73  3.000
 58U  H3   C6   C7   108.59  3.000
 58U  H2   C6   C7   111.03  3.000
 58U  H3   C6   C5   107.67  3.000
 58U  H2   C6   C5   110.44  3.000
 58U  C7   C6   C5   112.14  3.000
 58U  H4   C7   O14  120.97  3.000
 58U  H4   C7   C6   114.94  3.000
 58U  O14  C7   C6   124.07  3.000
 58U  H6   C2   H5   104.85  3.000
 58U  H6   C2   C1   111.03  3.000
 58U  H5   C2   C1   110.89  3.000
 58U  H6   C2   C3   109.04  3.000
 58U  H5   C2   C3   106.14  3.000
 58U  C1   C2   C3   114.36  3.000
 58U  H7   C1   C10  108.05  3.000
 58U  H7   C1   C2   109.91  3.000
 58U  C10  C1   C2   112.02  3.000
 58U  H7   C1   C5   107.79  3.000
 58U  C10  C1   C5   107.55  3.000
 58U  C2   C1   C5   111.35  3.000
 58U  H10  C10  H9   108.14  3.000
 58U  H10  C10  H8   107.36  3.000
 58U  H9   C10  H8   108.13  3.000
 58U  H10  C10  C1   110.31  3.000
 58U  H9   C10  C1   110.75  3.000
 58U  H8   C10  C1   112.00  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
 58U  Var_01  C2   C3  C11  O12  -169.40  30.0  2
 58U  Var_02  C1   C2  C3   C11   173.20  30.0  3
 58U  Var_03  C7   C6  C5   O4      1.51  30.0  3
 58U  Var_04  O14  C7  C6   C5    120.28  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
 58U  chir_01  C1  C2  C10  C5  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
 58U  plan-1  C11  0.020
 58U  plan-1  C3   0.020
 58U  plan-1  C2   0.020
 58U  plan-1  O16  0.020
 58U  plan-2  C5   0.020
 58U  plan-2  C6   0.020
 58U  plan-2  C1   0.020
 58U  plan-2  O4   0.020
 58U  plan-3  O12  0.020
 58U  plan-3  C11  0.020
 58U  plan-3  O13  0.020
 58U  plan-3  C3   0.020
 58U  plan-4  C6   0.020
 58U  plan-4  C7   0.020
 58U  plan-4  O14  0.020
 58U  plan-4  H4   0.020

