# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Thu Mar 10 01:39:15 2022
#   Inital geometry file: a 62 line input string
#   Ligand name: (4R)-4-hydroxy-2-oxoheptanedioic acid
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: O[C@H](CCC(O)=O)CC(=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
 E8U  E8U  '(4R)-4-hydroxy-2-oxoheptanedioic acid'  ligand  21  13  .  2022-03-18  2022-03-18
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_E8U
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
 E8U  OAC   O  OH1    0  -0.672   0.1284  -1.4733   0.9141
 E8U  CAM   C  CH1    0   0.048   0.1889  -0.4724  -0.0870
 E8U  CAF   C  CH2    0  -0.435   1.4684   0.3536   0.0043
 E8U  CAK   C  CH2    0  -0.581   2.7364  -0.4764  -0.1060
 E8U  CAI   C  C      0   0.411   4.0570   0.3123  -0.0542
 E8U  OAD   O  O      0  -0.610   4.0000   1.5374   0.1716
 E8U  OAA   O  OC    -1  -0.634   5.0975  -0.3549  -0.2390
 E8U  CAG   C  CH2    0  -0.573  -1.0400   0.4253  -0.0324
 E8U  CAL   C  C      0   0.247  -2.3481  -0.2819  -0.2806
 E8U  CAJ   C  C      0   0.344  -3.6502   0.4770   0.0938
 E8U  OAE   O  O      0  -0.581  -3.5272   1.7069   0.2284
 E8U  OAB   O  OC    -1  -0.585  -4.6688  -0.2191   0.2061
 E8U  O10   O  O      0  -0.401  -2.4030  -1.3762  -0.7924
 E8U  HAC   H  HOH1   0   0.437   0.2120  -1.0389   1.7699
 E8U  HAM   H  HCH1   0   0.212   0.1931  -1.0150  -1.0378
 E8U  HAF1  H  HCH2   0   0.213   1.4493   1.1039  -0.7910
 E8U  HAF2  H  HCH2   0   0.206   1.4666   0.9179   0.9442
 E8U  HAG1  H  HCH2   0   0.251  -1.0835   0.9544   0.9254
 E8U  HAG2  H  HCH2   0   0.265  -0.9597   1.2186  -0.7843
 E8U  HAK1  H  HCH2   0   0.223   2.7628  -1.2267   0.6910
 E8U  HAK2  H  HCH2   0   0.215   2.7191  -1.0544  -1.0377

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
 E8U  OAC  CAM   single  1.417  0.020  1.417
 E8U  CAM  CAF   single  1.526  0.020  1.526
 E8U  CAM  CAG   single  1.523  0.020  1.523
 E8U  CAF  CAK   single  1.519  0.020  1.519
 E8U  CAK  CAI   single  1.539  0.020  1.539
 E8U  CAI  OAD   deloc   1.247  0.020  1.247
 E8U  CAI  OAA   deloc   1.250  0.020  1.250
 E8U  CAG  CAL   single  1.508  0.020  1.508
 E8U  CAL  CAJ   single  1.553  0.020  1.553
 E8U  CAL  O10   double  1.209  0.020  1.209
 E8U  CAJ  OAE   deloc   1.243  0.020  1.243
 E8U  CAJ  OAB   deloc   1.239  0.020  1.239
 E8U  OAC  HAC   single  0.850  0.020  0.980
 E8U  CAM  HAM   single  0.970  0.020  1.090
 E8U  CAF  HAF1  single  0.970  0.020  1.090
 E8U  CAF  HAF2  single  0.970  0.020  1.090
 E8U  CAG  HAG1  single  0.970  0.020  1.090
 E8U  CAG  HAG2  single  0.970  0.020  1.090
 E8U  CAK  HAK1  single  0.970  0.020  1.090
 E8U  CAK  HAK2  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
 E8U  HAC   OAC  CAM   107.78  3.000
 E8U  HAM   CAM  CAG   109.05  3.000
 E8U  HAM   CAM  CAF   108.49  3.000
 E8U  CAG   CAM  CAF   110.82  3.000
 E8U  HAM   CAM  OAC   105.29  3.000
 E8U  CAG   CAM  OAC   110.90  3.000
 E8U  CAF   CAM  OAC   112.08  3.000
 E8U  HAF2  CAF  HAF1  105.68  3.000
 E8U  HAF2  CAF  CAK   110.17  3.000
 E8U  HAF1  CAF  CAK   109.67  3.000
 E8U  HAF2  CAF  CAM   109.18  3.000
 E8U  HAF1  CAF  CAM   108.25  3.000
 E8U  CAK   CAF  CAM   113.57  3.000
 E8U  HAK2  CAK  HAK1  104.93  3.000
 E8U  HAK2  CAK  CAI   108.19  3.000
 E8U  HAK1  CAK  CAI   107.82  3.000
 E8U  HAK2  CAK  CAF   109.66  3.000
 E8U  HAK1  CAK  CAF   109.97  3.000
 E8U  CAI   CAK  CAF   115.70  3.000
 E8U  OAA   CAI  OAD   126.11  3.000
 E8U  OAA   CAI  CAK   115.84  3.000
 E8U  OAD   CAI  CAK   118.05  3.000
 E8U  HAG2  CAG  HAG1  104.67  3.000
 E8U  HAG2  CAG  CAL   106.87  3.000
 E8U  HAG1  CAG  CAL   109.64  3.000
 E8U  HAG2  CAG  CAM   110.06  3.000
 E8U  HAG1  CAG  CAM   110.38  3.000
 E8U  CAL   CAG  CAM   114.69  3.000
 E8U  O10   CAL  CAJ   120.41  3.000
 E8U  O10   CAL  CAG   122.25  3.000
 E8U  CAJ   CAL  CAG   117.29  3.000
 E8U  OAB   CAJ  OAE   128.86  3.000
 E8U  OAB   CAJ  CAL   115.89  3.000
 E8U  OAE   CAJ  CAL   115.25  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
 E8U  Var_01  CAI  CAK  CAF  CAM  178.58  30.0  3
 E8U  Var_02  CAJ  CAL  CAG  CAM  165.53  30.0  3
 E8U  Var_03  OAD  CAI  CAK  CAF    5.24  30.0  3
 E8U  Var_04  OAE  CAJ  CAL  CAG   18.26  30.0  2

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
 E8U  chir_01  CAM  OAC  CAF  CAG  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
 E8U  plan-1  CAG  0.020
 E8U  plan-1  CAL  0.020
 E8U  plan-1  CAJ  0.020
 E8U  plan-1  O10  0.020
 E8U  plan-2  CAK  0.020
 E8U  plan-2  CAI  0.020
 E8U  plan-2  OAD  0.020
 E8U  plan-2  OAA  0.020
 E8U  plan-3  CAL  0.020
 E8U  plan-3  CAJ  0.020
 E8U  plan-3  OAE  0.020
 E8U  plan-3  OAB  0.020

