# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Mon May 11 02:05:41 2020
#   Inital geometry file: a 105 line input string
#   Ligand name: S-[2-(acetylamino)ethyl] (3R)-3-hydroxydecanethioate
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CCCCCCC[C@@H](O)CC(=O)SCCNC(C)=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
 KBP  KBP  'S-[2-(acetylamino)ethyl] (3R)-3-hydroxydecanethioate'  ligand  46  19  .  2021-08-12  2022-09-22
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_KBP
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
 KBP  CAA   C  C     0   0.277    1.2309  -0.0307  -0.4866
 KBP  CAB   C  CH2   0  -0.570   -0.0959  -0.7453  -0.4530
 KBP  CAC   C  CH1   0   0.043   -1.2537   0.2170  -0.1822
 KBP  CAD   C  CH2   0  -0.453   -2.5846  -0.5239  -0.2102
 KBP  CAE   C  CH2   0  -0.412   -3.7998   0.3807  -0.0497
 KBP  CAF   C  CH2   0  -0.413   -5.1121  -0.3871  -0.1500
 KBP  CAG   C  CH2   0  -0.412   -6.3425   0.5027  -0.0254
 KBP  CAH   C  CH2   0  -0.406   -7.6516  -0.2687  -0.1346
 KBP  CAI   C  CH2   0  -0.419   -8.8873   0.6180  -0.0380
 KBP  CAJ   C  CH3   0  -0.662  -10.1864  -0.1669  -0.1561
 KBP  OAM   O  O     0  -0.391    1.4431   0.9651  -1.1303
 KBP  OAN   O  OH1   0  -0.664   -1.0458   0.9248   1.0215
 KBP  SAO   S  S2    0  -0.002    2.4626  -0.8186   0.5003
 KBP  CAP   C  CH2   0  -0.559    3.9149   0.2205   0.1792
 KBP  CAQ   C  CH2   0  -0.289    5.1246  -0.4055   0.8688
 KBP  NAR   N  NH1   0  -0.621    6.3116   0.3906   0.6776
 KBP  CAS   C  C     0   0.523    7.0772   0.3184  -0.4263
 KBP  CAT   C  CH3   0  -0.775    8.2660   1.2457  -0.4519
 KBP  OAY   O  O     0  -0.504    6.8372  -0.4530  -1.3453
 KBP  HAB   H  HCH2  0   0.291   -0.2313  -1.2174  -1.4309
 KBP  HABA  H  HCH2  0   0.264   -0.0879  -1.5528   0.2852
 KBP  HAC   H  HCH1  0   0.235   -1.2622   0.9769  -0.9692
 KBP  HAD   H  HCH2  0   0.227   -2.6572  -1.0599  -1.1620
 KBP  HADA  H  HCH2  0   0.222   -2.5895  -1.2952   0.5702
 KBP  HAE   H  HCH2  0   0.215   -3.7566   0.8996   0.9122
 KBP  HAEA  H  HCH2  0   0.211   -3.7764   1.1595  -0.8202
 KBP  HAF   H  HCH2  0   0.208   -5.1476  -0.9205  -1.1067
 KBP  HAFA  H  HCH2  0   0.209   -5.1416  -1.1591   0.6271
 KBP  HAG   H  HCH2  0   0.207   -6.3126   1.0356   0.9318
 KBP  HAGA  H  HCH2  0   0.207   -6.3108   1.2748  -0.8024
 KBP  HAH   H  HCH2  0   0.205   -7.6725  -0.8139  -1.0853
 KBP  HAHA  H  HCH2  0   0.206   -7.6913  -1.0315   0.6512
 KBP  HAI   H  HCH2  0   0.210   -8.8704   1.1614   0.9122
 KBP  HAIA  H  HCH2  0   0.210   -8.8468   1.3797  -0.8228
 KBP  HAJ   H  HCH3  0   0.226  -11.0589   0.4845  -0.0926
 KBP  HAJA  H  HCH3  0   0.215  -10.2390  -0.6971  -1.1091
 KBP  HAJB  H  HCH3  0   0.215  -10.2717  -0.9114   0.6380
 KBP  HOAN  H  HOH1  0   0.443   -1.1318   0.3072   1.7562
 KBP  HAP   H  HCH2  0   0.287    4.0762   0.2799  -0.8964
 KBP  HAPA  H  HCH2  0   0.285    3.7299   1.2229   0.5645
 KBP  HAQ   H  HCH2  0   0.268    4.9490  -0.4866   1.9412
 KBP  HAQA  H  HCH2  0   0.258    5.2966  -1.4136   0.4902
 KBP  HNAR  H  HNH1  0   0.406    6.5332   1.0748   1.3815
 KBP  HAT   H  HCH3  0   0.249    8.3252   1.9032   0.4131
 KBP  HATA  H  HCH3  0   0.267    9.1824   0.6573  -0.5000
 KBP  HATB  H  HCH3  0   0.266    8.2268   1.8582  -1.3523

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
 KBP  CAA  CAB   single  1.507  0.020  1.507
 KBP  CAA  OAM   double  1.205  0.020  1.205
 KBP  CAA  SAO   single  1.764  0.020  1.764
 KBP  CAB  CAC   single  1.530  0.020  1.530
 KBP  CAC  CAD   single  1.524  0.020  1.524
 KBP  CAC  OAN   single  1.412  0.020  1.412
 KBP  CAD  CAE   single  1.523  0.020  1.523
 KBP  CAE  CAF   single  1.524  0.020  1.524
 KBP  CAF  CAG   single  1.524  0.020  1.524
 KBP  CAG  CAH   single  1.523  0.020  1.523
 KBP  CAH  CAI   single  1.524  0.020  1.524
 KBP  CAI  CAJ   single  1.522  0.020  1.522
 KBP  SAO  CAP   single  1.814  0.020  1.814
 KBP  CAP  CAQ   single  1.527  0.020  1.527
 KBP  CAQ  NAR   single  1.442  0.020  1.442
 KBP  NAR  CAS   single  1.345  0.020  1.345
 KBP  CAS  CAT   single  1.508  0.020  1.508
 KBP  CAS  OAY   double  1.224  0.020  1.224
 KBP  CAB  HAB   single  0.970  0.020  1.090
 KBP  CAB  HABA  single  0.970  0.020  1.090
 KBP  CAC  HAC   single  0.970  0.020  1.090
 KBP  CAD  HAD   single  0.970  0.020  1.090
 KBP  CAD  HADA  single  0.970  0.020  1.090
 KBP  CAE  HAE   single  0.970  0.020  1.090
 KBP  CAE  HAEA  single  0.970  0.020  1.090
 KBP  CAF  HAF   single  0.970  0.020  1.090
 KBP  CAF  HAFA  single  0.970  0.020  1.090
 KBP  CAG  HAG   single  0.970  0.020  1.090
 KBP  CAG  HAGA  single  0.970  0.020  1.090
 KBP  CAH  HAH   single  0.970  0.020  1.090
 KBP  CAH  HAHA  single  0.970  0.020  1.090
 KBP  CAI  HAI   single  0.970  0.020  1.090
 KBP  CAI  HAIA  single  0.970  0.020  1.090
 KBP  CAJ  HAJ   single  0.970  0.020  1.090
 KBP  CAJ  HAJA  single  0.970  0.020  1.090
 KBP  CAJ  HAJB  single  0.970  0.020  1.090
 KBP  OAN  HOAN  single  0.850  0.020  0.980
 KBP  CAP  HAP   single  0.970  0.020  1.090
 KBP  CAP  HAPA  single  0.970  0.020  1.090
 KBP  CAQ  HAQ   single  0.970  0.020  1.090
 KBP  CAQ  HAQA  single  0.970  0.020  1.090
 KBP  NAR  HNAR  single  0.860  0.020  1.020
 KBP  CAT  HAT   single  0.970  0.020  1.090
 KBP  CAT  HATA  single  0.970  0.020  1.090
 KBP  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
 KBP  SAO   CAA  OAM   123.04  3.000
 KBP  SAO   CAA  CAB   112.98  3.000
 KBP  OAM   CAA  CAB   123.97  3.000
 KBP  HABA  CAB  HAB   106.58  3.000
 KBP  HABA  CAB  CAC   110.51  3.000
 KBP  HAB   CAB  CAC   109.63  3.000
 KBP  HABA  CAB  CAA   111.01  3.000
 KBP  HAB   CAB  CAA   107.07  3.000
 KBP  CAC   CAB  CAA   111.84  3.000
 KBP  HAC   CAC  OAN   105.44  3.000
 KBP  HAC   CAC  CAD   108.52  3.000
 KBP  OAN   CAC  CAD   112.84  3.000
 KBP  HAC   CAC  CAB   108.39  3.000
 KBP  OAN   CAC  CAB   110.79  3.000
 KBP  CAD   CAC  CAB   110.61  3.000
 KBP  HADA  CAD  HAD   105.90  3.000
 KBP  HADA  CAD  CAE   109.81  3.000
 KBP  HAD   CAD  CAE   109.24  3.000
 KBP  HADA  CAD  CAC   109.43  3.000
 KBP  HAD   CAD  CAC   108.18  3.000
 KBP  CAE   CAD  CAC   113.97  3.000
 KBP  HAEA  CAE  HAE   106.28  3.000
 KBP  HAEA  CAE  CAF   109.29  3.000
 KBP  HAE   CAE  CAF   109.33  3.000
 KBP  HAEA  CAE  CAD   109.32  3.000
 KBP  HAE   CAE  CAD   110.05  3.000
 KBP  CAF   CAE  CAD   112.39  3.000
 KBP  HAFA  CAF  HAF   105.98  3.000
 KBP  HAFA  CAF  CAG   109.38  3.000
 KBP  HAF   CAF  CAG   109.24  3.000
 KBP  HAFA  CAF  CAE   109.36  3.000
 KBP  HAF   CAF  CAE   109.30  3.000
 KBP  CAG   CAF  CAE   113.32  3.000
 KBP  HAGA  CAG  HAG   106.02  3.000
 KBP  HAGA  CAG  CAH   109.32  3.000
 KBP  HAG   CAG  CAH   109.40  3.000
 KBP  HAGA  CAG  CAF   109.28  3.000
 KBP  HAG   CAG  CAF   109.47  3.000
 KBP  CAH   CAG  CAF   113.10  3.000
 KBP  HAHA  CAH  HAH   105.96  3.000
 KBP  HAHA  CAH  CAI   109.28  3.000
 KBP  HAH   CAH  CAI   109.20  3.000
 KBP  HAHA  CAH  CAG   109.40  3.000
 KBP  HAH   CAH  CAG   109.29  3.000
 KBP  CAI   CAH  CAG   113.43  3.000
 KBP  HAIA  CAI  HAI   106.04  3.000
 KBP  HAIA  CAI  CAJ   109.56  3.000
 KBP  HAI   CAI  CAJ   109.66  3.000
 KBP  HAIA  CAI  CAH   109.24  3.000
 KBP  HAI   CAI  CAH   109.35  3.000
 KBP  CAJ   CAI  CAH   112.77  3.000
 KBP  HAJB  CAJ  HAJA  107.46  3.000
 KBP  HAJB  CAJ  HAJ   107.61  3.000
 KBP  HAJA  CAJ  HAJ   107.60  3.000
 KBP  HAJB  CAJ  CAI   111.20  3.000
 KBP  HAJA  CAJ  CAI   111.05  3.000
 KBP  HAJ   CAJ  CAI   111.72  3.000
 KBP  HOAN  OAN  CAC   108.39  3.000
 KBP  CAP   SAO  CAA   101.78  3.000
 KBP  HAPA  CAP  HAP   108.91  3.000
 KBP  HAPA  CAP  CAQ   110.61  3.000
 KBP  HAP   CAP  CAQ   110.55  3.000
 KBP  HAPA  CAP  SAO   109.17  3.000
 KBP  HAP   CAP  SAO   108.94  3.000
 KBP  CAQ   CAP  SAO   108.63  3.000
 KBP  HAQA  CAQ  HAQ   107.36  3.000
 KBP  HAQA  CAQ  NAR   109.54  3.000
 KBP  HAQ   CAQ  NAR   107.71  3.000
 KBP  HAQA  CAQ  CAP   110.32  3.000
 KBP  HAQ   CAQ  CAP   110.33  3.000
 KBP  NAR   CAQ  CAP   111.47  3.000
 KBP  HNAR  NAR  CAS   119.02  3.000
 KBP  HNAR  NAR  CAQ   117.64  3.000
 KBP  CAS   NAR  CAQ   123.20  3.000
 KBP  OAY   CAS  CAT   121.98  3.000
 KBP  OAY   CAS  NAR   122.58  3.000
 KBP  CAT   CAS  NAR   115.44  3.000
 KBP  HATB  CAT  HATA  107.29  3.000
 KBP  HATB  CAT  HAT   108.61  3.000
 KBP  HATA  CAT  HAT   108.39  3.000
 KBP  HATB  CAT  CAS   109.35  3.000
 KBP  HATA  CAT  CAS   109.36  3.000
 KBP  HAT   CAT  CAS   113.64  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
 KBP  CONST_01  CAT   CAS  NAR  CAQ   180.00   0.0  0
 KBP  CONST_02  OAY   CAS  NAR  CAQ     0.00   0.0  0
 KBP  CONST_03  HNAR  NAR  CAS  CAT     0.00   0.0  0
 KBP  Var_01    CAQ   CAP  SAO  CAA  -174.84  30.0  3
 KBP  Var_02    OAM   CAA  CAB  CAC   -49.49  30.0  1
 KBP  Var_03    CAF   CAE  CAD  CAC   177.25  30.0  3
 KBP  Var_04    CAG   CAF  CAE  CAD  -178.63  30.0  3
 KBP  Var_05    CAH   CAG  CAF  CAE   179.66  30.0  3
 KBP  Var_06    CAI   CAH  CAG  CAF  -178.88  30.0  3
 KBP  Var_07    CAJ   CAI  CAH  CAG   179.70  30.0  3
 KBP  Var_08    NAR   CAQ  CAP  SAO  -178.69  30.0  3
 KBP  Var_09    CAS   NAR  CAQ  CAP   -82.76  30.0  3
 KBP  Var_10    HAJ   CAJ  CAI  CAH  -179.55  30.0  3
 KBP  Var_11    HAT   CAT  CAS  NAR    -3.17  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
 KBP  chir_01  CAC  CAB  CAD  OAN  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
 KBP  plan-1  CAQ   0.020
 KBP  plan-1  NAR   0.020
 KBP  plan-1  CAS   0.020
 KBP  plan-1  CAT   0.020
 KBP  plan-1  OAY   0.020
 KBP  plan-1  HNAR  0.020
 KBP  plan-2  CAA   0.020
 KBP  plan-2  CAB   0.020
 KBP  plan-2  OAM   0.020
 KBP  plan-2  SAO   0.020

