# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Sun Apr 26 11:16:59 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  23  13  .  2021-08-05  2021-08-05  
;
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  OH1   0  -0.570   4.4314  -0.2178   0.3096
 58U  C11  C  C     0   0.488   3.3456   0.4760   0.0549
 58U  O13  O  O     0  -0.403   3.3107   1.6205  -0.3101
 58U  C3   C  C     0   0.292   2.0733  -0.3583   0.2877
 58U  C5   C  C     0   0.428  -1.7073   0.2543   0.0006
 58U  C6   C  CH2   0  -0.684  -2.9089  -0.3656   0.6800
 58U  C7   C  C1    0   0.199  -4.1884   0.3550   0.3699
 58U  O14  O  O     0  -0.367  -5.1527  -0.1734  -0.1217
 58U  C2   C  CH2   0  -0.554   0.7897   0.3341  -0.0481
 58U  C1   C  CH1   0  -0.369  -0.4360  -0.5649   0.0435
 58U  C10  C  CH3   0  -0.663  -0.4916  -1.5787  -1.1092
 58U  O16  O  O     0  -0.344   2.1702  -1.4672   0.7404
 58U  H1   H  HOH1  0   0.494   5.2219   0.3252   0.1643
 58U  H2   H  HCH2  0   0.295  -2.9890  -1.4284   0.4440
 58U  H3   H  HCH2  0   0.319  -2.7282  -0.2973   1.7607
 58U  H4   H  H     0   0.203  -4.2048   1.4217   0.6435
 58U  H5   H  HCH2  0   0.308   0.7097   1.1809   0.6439
 58U  H6   H  HCH2  0   0.291   0.8750   0.7859  -1.0400
 58U  H7   H  HCH1  0   0.279  -0.4248  -1.1172   0.9878
 58U  H8   H  HCH3  0   0.249  -1.3815  -2.2053  -1.0559
 58U  H9   H  HCH3  0   0.239  -0.4931  -1.0691  -2.0733
 58U  H10  H  HCH3  0   0.258   0.3698  -2.2421  -1.0766
 58U  O4   O  O     0  -0.388  -1.7763   1.3243  -0.5567

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  double  1.202  0.020  1.202
 58U  O12  C11  single  1.313  0.020  1.313
 58U  C11  C3   single  1.539  0.020  1.539
 58U  C3   C2   single  1.497  0.020  1.497
 58U  C3   O16  double  1.202  0.020  1.202
 58U  C2   C1   single  1.523  0.020  1.523
 58U  C1   C10  single  1.536  0.020  1.536
 58U  C1   C5   single  1.513  0.020  1.513
 58U  O4   C5   double  1.208  0.020  1.208
 58U  C5   C6   single  1.513  0.020  1.513
 58U  C6   C7   single  1.501  0.020  1.501
 58U  C7   O14  double  1.205  0.020  1.205
 58U  O12  H1   single  0.850  0.020  0.980
 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  H1   O12  C11  110.42  3.000
 58U  C3   C11  O13  122.56  3.000
 58U  C3   C11  O12  111.57  3.000
 58U  O13  C11  O12  125.87  3.000
 58U  O16  C3   C2   125.50  3.000
 58U  O16  C3   C11  119.37  3.000
 58U  C2   C3   C11  115.10  3.000
 58U  C1   C5   C6   115.64  3.000
 58U  C6   C5   O4   121.63  3.000
 58U  C1   C5   O4   122.72  3.000
 58U  H3   C6   H2   106.59  3.000
 58U  H3   C6   C7   108.29  3.000
 58U  H2   C6   C7   111.11  3.000
 58U  H3   C6   C5   106.60  3.000
 58U  H2   C6   C5   111.10  3.000
 58U  C7   C6   C5   112.80  3.000
 58U  H4   C7   O14  120.95  3.000
 58U  H4   C7   C6   115.24  3.000
 58U  O14  C7   C6   123.80  3.000
 58U  H6   C2   H5   105.02  3.000
 58U  H6   C2   C1   111.19  3.000
 58U  H5   C2   C1   111.05  3.000
 58U  H6   C2   C3   109.14  3.000
 58U  H5   C2   C3   106.15  3.000
 58U  C1   C2   C3   113.81  3.000
 58U  H7   C1   C10  108.35  3.000
 58U  H7   C1   C2   109.98  3.000
 58U  C10  C1   C2   111.94  3.000
 58U  H7   C1   C5   107.85  3.000
 58U  C10  C1   C5   107.80  3.000
 58U  C2   C1   C5   110.79  3.000
 58U  H10  C10  H9   108.22  3.000
 58U  H10  C10  H8   107.13  3.000
 58U  H9   C10  H8   108.11  3.000
 58U  H10  C10  C1   110.57  3.000
 58U  H9   C10  C1   110.80  3.000
 58U  H8   C10  C1   111.86  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  CONST_01  H1   O12  C11  O13     0.00   0.0  0
 58U  Var_01    C2   C3   C11  O12  -176.94  30.0  2
 58U  Var_02    C1   C2   C3   C11   173.52  30.0  3
 58U  Var_03    C7   C6   C5   O4     10.26  30.0  3
 58U  Var_04    O14  C7   C6   C5    122.95  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-3  H1   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

