# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Wed May 27 18:16:06 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  26  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   0.556   0.2958  -1.2302  -0.2587
 SU8  CAK   C  CH1   0  -0.360   0.1986   0.2115   0.1811
 SU8  CAL   C  CH2   0  -0.577   1.3951   1.0030  -0.3271
 SU8  OAM   O  O     0  -0.451   0.6305  -1.5708  -1.3678
 SU8  CAN   C  C     0   0.558   2.7080   0.4752   0.1779
 SU8  OAO   O  OH1   0  -0.593   3.7232   1.2588  -0.1605
 SU8  OAP   O  O     0  -0.440   2.8377  -0.5428   0.8129
 SU8  CAQ   C  CH2   0  -0.420  -1.0996   0.8293  -0.3628
 SU8  CAR   C  CH2   0  -0.417  -2.3815   0.2340   0.2049
 SU8  CAS   C  CH2   0  -0.420  -3.6233   0.9588  -0.3005
 SU8  CAT   C  CH3   0  -0.662  -4.9138   0.3881   0.2697
 SU8  OXT   O  OH1   0  -0.588  -0.0811  -2.0892   0.6784
 SU8  HAK   H  HCH1  0   0.272   0.1706   0.2551   1.2727
 SU8  HAL   H  HCH2  0   0.290   1.4217   1.0078  -1.4208
 SU8  HALA  H  HCH2  0   0.297   1.2952   2.0494  -0.0284
 SU8  HOAO  H  HOH1  0   0.482   4.5560   0.8890   0.1699
 SU8  HAQ   H  HCH2  0   0.240  -1.0740   1.8985  -0.1321
 SU8  HAQA  H  HCH2  0   0.230  -1.1041   0.7550  -1.4547
 SU8  HAR   H  HCH2  0   0.220  -2.4627  -0.8268  -0.0511
 SU8  HARA  H  HCH2  0   0.216  -2.3510   0.2829   1.2984
 SU8  HAS   H  HCH2  0   0.215  -3.5483   2.0214  -0.0505
 SU8  HASA  H  HCH2  0   0.214  -3.6515   0.9066  -1.3933
 SU8  HAT   H  HCH3  0   0.217  -5.0260  -0.6672   0.0140
 SU8  HATA  H  HCH3  0   0.217  -4.9335   0.4656   1.3584
 SU8  HATB  H  HCH3  0   0.227  -5.7876   0.9154  -0.1144
 SU8  HOXT  H  HOH1  0   0.477  -0.0516  -2.9922   0.3269

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  1.510  0.020  1.510
 SU8  OAM  CAJ   double  1.208  0.020  1.208
 SU8  CAJ  OXT   single  1.326  0.020  1.326
 SU8  CAL  CAK   single  1.522  0.020  1.522
 SU8  CAQ  CAK   single  1.537  0.020  1.537
 SU8  CAK  HAK   single  0.970  0.020  1.090
 SU8  CAN  CAL   single  1.502  0.020  1.502
 SU8  CAL  HAL   single  0.970  0.020  1.090
 SU8  CAL  HALA  single  0.970  0.020  1.090
 SU8  OAP  CAN   double  1.207  0.020  1.207
 SU8  CAN  OAO   single  1.326  0.020  1.326
 SU8  OAO  HOAO  single  0.850  0.020  0.980
 SU8  CAQ  CAR   single  1.523  0.020  1.523
 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
 SU8  OXT  HOXT  single  0.850  0.020  0.980

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   123.04  3.000
 SU8  OXT   CAJ  CAK   113.22  3.000
 SU8  OAM   CAJ  CAK   123.68  3.000
 SU8  HAK   CAK  CAQ   108.41  3.000
 SU8  HAK   CAK  CAL   109.45  3.000
 SU8  CAQ   CAK  CAL   109.68  3.000
 SU8  HAK   CAK  CAJ   109.30  3.000
 SU8  CAQ   CAK  CAJ   109.57  3.000
 SU8  CAL   CAK  CAJ   110.40  3.000
 SU8  HALA  CAL  HAL   105.74  3.000
 SU8  HALA  CAL  CAN   108.93  3.000
 SU8  HAL   CAL  CAN   108.45  3.000
 SU8  HALA  CAL  CAK   109.56  3.000
 SU8  HAL   CAL  CAK   110.80  3.000
 SU8  CAN   CAL  CAK   113.08  3.000
 SU8  OAP   CAN  OAO   123.40  3.000
 SU8  OAO   CAN  CAL   112.05  3.000
 SU8  OAP   CAN  CAL   124.55  3.000
 SU8  HOAO  OAO  CAN   110.19  3.000
 SU8  HAQA  CAQ  HAQ   106.07  3.000
 SU8  HAQA  CAQ  CAR   109.99  3.000
 SU8  HAQ   CAQ  CAR   108.85  3.000
 SU8  HAQA  CAQ  CAK   109.22  3.000
 SU8  HAQ   CAQ  CAK   107.36  3.000
 SU8  CAR   CAQ  CAK   114.95  3.000
 SU8  HARA  CAR  HAR   106.20  3.000
 SU8  HARA  CAR  CAS   109.42  3.000
 SU8  HAR   CAR  CAS   108.85  3.000
 SU8  HARA  CAR  CAQ   109.35  3.000
 SU8  HAR   CAR  CAQ   110.74  3.000
 SU8  CAS   CAR  CAQ   112.11  3.000
 SU8  HASA  CAS  HAS   106.03  3.000
 SU8  HASA  CAS  CAT   109.54  3.000
 SU8  HAS   CAS  CAT   109.68  3.000
 SU8  HASA  CAS  CAR   109.23  3.000
 SU8  HAS   CAS  CAR   109.28  3.000
 SU8  CAT   CAS  CAR   112.85  3.000
 SU8  HATB  CAT  HATA  107.61  3.000
 SU8  HATB  CAT  HAT   107.62  3.000
 SU8  HATA  CAT  HAT   107.49  3.000
 SU8  HATB  CAT  CAS   111.47  3.000
 SU8  HATA  CAT  CAS   111.24  3.000
 SU8  HAT   CAT  CAS   111.21  3.000
 SU8  HOXT  OXT  CAJ   109.78  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  CONST_01  HOXT  OXT  CAJ  CAK   180.00   0.0  0
 SU8  CONST_02  HOAO  OAO  CAN  CAL   180.00   0.0  0
 SU8  Var_01    OAP   CAN  CAL  CAK     6.88  30.0  3
 SU8  Var_02    CAS   CAR  CAQ  CAK   175.88  30.0  3
 SU8  Var_03    CAT   CAS  CAR  CAQ  -179.31  30.0  1
 SU8  Var_04    HAT   CAT  CAS  CAR   -59.28  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
 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-1  HOXT  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
 SU8  plan-2  HOAO  0.020

