# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Mon May  4 06:36:06 2020
#   Inital geometry file: a 65 line input string
#   Ligand name: (2R)-2-butylbutanedioic acid
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CCCC[C@H](CC(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
 SU8  SU8  '(2R)-2-butylbutanedioic acid'  ligand  24  12  .  2021-08-23  2021-08-23  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as GRAND
;

data_comp_SU8
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
 SU8  CAJ   C  C      0   0.420   0.3377  -1.2532  -0.1044
 SU8  CAK   C  CH1    0  -0.309   0.2504   0.2424   0.2384
 SU8  CAL   C  CH2    0  -0.563   1.4309   1.0242  -0.3163
 SU8  OAM   O  O      0  -0.629   0.7152  -1.5429  -1.2610
 SU8  CAN   C  C      0   0.405   2.8180   0.5646   0.1521
 SU8  OAO   O  OC    -1  -0.640   3.7970   1.0645  -0.4463
 SU8  OAP   O  O      0  -0.608   2.8774  -0.2457   1.0986
 SU8  CAQ   C  CH2    0  -0.408  -1.0587   0.8233  -0.3106
 SU8  CAR   C  CH2    0  -0.406  -2.3328   0.2278   0.2752
 SU8  CAS   C  CH2    0  -0.417  -3.5935   0.9015  -0.2534
 SU8  CAT   C  CH3    0  -0.662  -4.8726   0.3141   0.3265
 SU8  OXT   O  OC    -1  -0.636  -0.0238  -2.0742   0.7666
 SU8  HAK   H  HCH1   0   0.176   0.2315   0.3478   1.3285
 SU8  HAL   H  HCH2   0   0.202   1.4045   1.0009  -1.4095
 SU8  HALA  H  HCH2   0   0.209   1.3209   2.0835  -0.0485
 SU8  HAQ   H  HCH2   0   0.200  -1.0652   1.9053  -0.1295
 SU8  HAQA  H  HCH2   0   0.196  -1.0715   0.7066  -1.4006
 SU8  HAR   H  HCH2   0   0.208  -2.3822  -0.8439   0.0632
 SU8  HARA  H  HCH2   0   0.197  -2.3062   0.3163   1.3673
 SU8  HAS   H  HCH2   0   0.206  -3.5502   1.9734  -0.0352
 SU8  HASA  H  HCH2   0   0.207  -3.6163   0.8189  -1.3449
 SU8  HAT   H  HCH3   0   0.215  -4.9577  -0.7499   0.0970
 SU8  HATA  H  HCH3   0   0.214  -4.8972   0.4162   1.4132
 SU8  HATB  H  HCH3   0   0.223  -5.7594   0.8093  -0.0712

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
 SU8  CAK  CAJ   single  1.537  0.020  1.537
 SU8  OAM  CAJ   deloc   1.251  0.020  1.251
 SU8  CAJ  OXT   deloc   1.250  0.020  1.250
 SU8  CAL  CAK   single  1.521  0.020  1.521
 SU8  CAQ  CAK   single  1.534  0.020  1.534
 SU8  CAK  HAK   single  0.970  0.020  1.090
 SU8  CAN  CAL   single  1.535  0.020  1.535
 SU8  CAL  HAL   single  0.970  0.020  1.090
 SU8  CAL  HALA  single  0.970  0.020  1.090
 SU8  OAP  CAN   deloc   1.247  0.020  1.247
 SU8  CAN  OAO   deloc   1.252  0.020  1.252
 SU8  CAQ  CAR   single  1.524  0.020  1.524
 SU8  CAQ  HAQ   single  0.970  0.020  1.090
 SU8  CAQ  HAQA  single  0.970  0.020  1.090
 SU8  CAS  CAR   single  1.524  0.020  1.524
 SU8  CAR  HAR   single  0.970  0.020  1.090
 SU8  CAR  HARA  single  0.970  0.020  1.090
 SU8  CAT  CAS   single  1.522  0.020  1.522
 SU8  CAS  HAS   single  0.970  0.020  1.090
 SU8  CAS  HASA  single  0.970  0.020  1.090
 SU8  CAT  HAT   single  0.970  0.020  1.090
 SU8  CAT  HATA  single  0.970  0.020  1.090
 SU8  CAT  HATB  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
 SU8  OXT   CAJ  OAM   125.41  3.000
 SU8  OXT   CAJ  CAK   117.85  3.000
 SU8  OAM   CAJ  CAK   116.67  3.000
 SU8  HAK   CAK  CAQ   107.76  3.000
 SU8  HAK   CAK  CAL   109.08  3.000
 SU8  CAQ   CAK  CAL   109.71  3.000
 SU8  HAK   CAK  CAJ   108.46  3.000
 SU8  CAQ   CAK  CAJ   109.71  3.000
 SU8  CAL   CAK  CAJ   112.01  3.000
 SU8  HALA  CAL  HAL   105.18  3.000
 SU8  HALA  CAL  CAN   107.76  3.000
 SU8  HAL   CAL  CAN   108.69  3.000
 SU8  HALA  CAL  CAK   109.22  3.000
 SU8  HAL   CAL  CAK   109.57  3.000
 SU8  CAN   CAL  CAK   115.88  3.000
 SU8  OAP   CAN  OAO   125.80  3.000
 SU8  OAO   CAN  CAL   116.20  3.000
 SU8  OAP   CAN  CAL   117.98  3.000
 SU8  HAQA  CAQ  HAQ   105.60  3.000
 SU8  HAQA  CAQ  CAR   109.32  3.000
 SU8  HAQ   CAQ  CAR   108.49  3.000
 SU8  HAQA  CAQ  CAK   109.00  3.000
 SU8  HAQ   CAQ  CAK   108.64  3.000
 SU8  CAR   CAQ  CAK   115.35  3.000
 SU8  HARA  CAR  HAR   105.86  3.000
 SU8  HARA  CAR  CAS   109.27  3.000
 SU8  HAR   CAR  CAS   109.18  3.000
 SU8  HARA  CAR  CAQ   109.34  3.000
 SU8  HAR   CAR  CAQ   110.27  3.000
 SU8  CAS   CAR  CAQ   112.69  3.000
 SU8  HASA  CAS  HAS   105.87  3.000
 SU8  HASA  CAS  CAT   109.46  3.000
 SU8  HAS   CAS  CAT   109.58  3.000
 SU8  HASA  CAS  CAR   109.25  3.000
 SU8  HAS   CAS  CAR   109.32  3.000
 SU8  CAT   CAS  CAR   113.10  3.000
 SU8  HATB  CAT  HATA  107.58  3.000
 SU8  HATB  CAT  HAT   107.60  3.000
 SU8  HATA  CAT  HAT   107.37  3.000
 SU8  HATB  CAT  CAS   111.66  3.000
 SU8  HATA  CAT  CAS   111.22  3.000
 SU8  HAT   CAT  CAS   111.19  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
 SU8  Var_01  OAP  CAN  CAL  CAK   -11.52  30.0  2
 SU8  Var_02  CAS  CAR  CAQ  CAK   176.77  30.0  3
 SU8  Var_03  CAT  CAS  CAR  CAQ  -179.97  30.0  1
 SU8  Var_04  HAT  CAT  CAS  CAR   -59.50  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
 SU8  chir_01  CAK  CAJ  CAL  CAQ  negativ

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
 SU8  plan-1  CAJ  0.020
 SU8  plan-1  CAK  0.020
 SU8  plan-1  OAM  0.020
 SU8  plan-1  OXT  0.020
 SU8  plan-2  CAL  0.020
 SU8  plan-2  CAN  0.020
 SU8  plan-2  OAO  0.020
 SU8  plan-2  OAP  0.020

