# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Sun May 10 17:20:16 2020
#   Inital geometry file: a 153 line input string
#   Ligand name: (9Z)-1-[5-(pyridin-2-yl)-1,3,4-oxadiazol-2-yl]octadec-9-en-1-one
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CCCCCCCC\C=C/CCCCCCCC(=O)c1oc(nn1)c2ccccn2
#
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
 K84  K84  (9Z)-1-[5-(pyridin-2-yl)-1,3,4-oxadiazol-2-yl]octadec-9-en-1-one  ligand  67  30  .  2021-08-12  2021-08-12  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_K84
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
 K84  C21   C  C1    0  -0.222    5.3127   3.4046  -0.6085
 K84  C22   C  C1    0  -0.208    6.3629   3.0331   0.1229
 K84  C23   C  CH2   0  -0.487    6.7323   1.6475   0.5517
 K84  C24   C  CH2   0  -0.413    8.1206   1.2353   0.0600
 K84  C25   C  CH2   0  -0.412    8.5249  -0.1572   0.5278
 K84  C26   C  CH2   0  -0.411    9.9287  -0.5562   0.0897
 K84  C27   C  CH2   0  -0.410   10.3230  -1.9582   0.5388
 K84  C28   C  CH2   0  -0.405   11.7352  -2.3513   0.1232
 K84  C29   C  CH2   0  -0.419   12.1255  -3.7570   0.5644
 K84  C30   C  CH3   0  -0.661   13.5400  -4.1406   0.1514
 K84  OAA   O  O     0  -0.361   -4.5471   1.3644   1.2435
 K84  CAD   C  CR16  0  -0.303  -11.4107  -1.4897   0.8962
 K84  CAG   C  CR16  0  -0.149  -10.9513  -2.2023  -0.1997
 K84  CAH   C  CR16  0  -0.074  -10.5328  -0.6284   1.5436
 K84  CAK   C  CR16  0  -0.287   -9.6391  -2.0277  -0.6085
 K84  NAL   N  N     0  -0.300   -6.8128  -1.4663  -1.2627
 K84  CAM   C  CH2   0  -0.413    0.4752   2.0320  -0.1645
 K84  CAN   C  CH2   0  -0.416   -0.6801   1.2185  -0.7342
 K84  CAO   C  CH2   0  -0.414    1.7679   1.8833  -0.9562
 K84  CAP   C  CH2   0  -0.421   -1.9588   1.3716   0.0800
 K84  CAQ   C  CH2   0  -0.411    2.9145   2.7030  -0.3779
 K84  CAR   C  CH2   0  -0.572   -3.1003   0.5490  -0.4952
 K84  NAS   N  N     0  -0.414   -9.2769  -0.4535   1.1644
 K84  NAT   N  N     0  -0.269   -5.5552  -0.9600  -1.2202
 K84  OAU   O  O     0  -0.384   -6.6927  -0.0862   0.4134
 K84  CAV   C  CH2   0  -0.489    4.2252   2.5277  -1.1477
 K84  CAW   C  CR6   0   0.130   -8.8478  -1.1406   0.1113
 K84  CAX   C  CR5   0   0.494   -7.4593  -0.9265  -0.2801
 K84  CAY   C  CR5   0   0.401   -5.5159  -0.1494  -0.2210
 K84  CAZ   C  C     0   0.330   -4.3796   0.6680   0.2728
 K84  H21   H  H     0   0.227    5.1972   4.4648  -0.8193
 K84  H22   H  H     0   0.226    7.0473   3.8122   0.4510
 K84  H23   H  HCH2  0   0.227    6.7243   1.6026   1.6468
 K84  H23A  H  HCH2  0   0.228    5.9927   0.9182   0.2129
 K84  H24   H  HCH2  0   0.215    8.1423   1.2757  -1.0337
 K84  H24A  H  HCH2  0   0.212    8.8592   1.9660   0.4069
 K84  H25   H  HCH2  0   0.208    8.4598  -0.2049   1.6205
 K84  H25A  H  HCH2  0   0.208    7.8034  -0.8895   0.1493
 K84  H26   H  HCH2  0   0.207   10.0018  -0.4911  -1.0015
 K84  H26A  H  HCH2  0   0.206   10.6498   0.1677   0.4849
 K84  H27   H  HCH2  0   0.206   10.2341  -2.0280   1.6286
 K84  H27A  H  HCH2  0   0.206    9.6097  -2.6828   0.1306
 K84  H28   H  HCH2  0   0.205   11.8278  -2.2754  -0.9660
 K84  H28A  H  HCH2  0   0.205   12.4490  -1.6307   0.5378
 K84  H29   H  HCH2  0   0.209   12.0293  -3.8343   1.6520
 K84  H29A  H  HCH2  0   0.209   11.4148  -4.4771   0.1469
 K84  H30   H  HCH3  0   0.215   13.6592  -4.1032  -0.9331
 K84  H30A  H  HCH3  0   0.215   14.2765  -3.4621   0.5860
 K84  H30B  H  HCH3  0   0.225   13.7913  -5.1511   0.4757
 K84  HAG   H  HCR6  0   0.287  -11.6015  -2.8850  -0.7289
 K84  HAH   H  HCR6  0   0.276  -10.8611  -0.0580   2.4045
 K84  HAK   H  HCR6  0   0.287   -9.2405  -2.5632  -1.4589
 K84  HAM   H  HCH2  0   0.210    0.1906   3.0893  -0.1302
 K84  HAMA  H  HCH2  0   0.210    0.6501   1.7312   0.8744
 K84  HAN   H  HCH2  0   0.214   -0.8648   1.5232  -1.7700
 K84  HANA  H  HCH2  0   0.214   -0.3960   0.1614  -0.7732
 K84  HAO   H  HCH2  0   0.209    2.0562   0.8268  -0.9864
 K84  HAOA  H  HCH2  0   0.210    1.5965   2.1815  -1.9964
 K84  HAP   H  HCH2  0   0.229   -1.7695   1.0683   1.1134
 K84  HAPA  H  HCH2  0   0.229   -2.2443   2.4263   0.1130
 K84  HAQ   H  HCH2  0   0.213    2.6371   3.7626  -0.3685
 K84  HAQA  H  HCH2  0   0.215    3.0761   2.4212   0.6675
 K84  HAR   H  HCH2  0   0.285   -3.3036   0.8361  -1.5330
 K84  HARA  H  HCH2  0   0.283   -2.8324  -0.5121  -0.5443
 K84  HAV   H  HCH2  0   0.227    4.0526   2.7785  -2.1996
 K84  HAVA  H  HCH2  0   0.228    4.5191   1.4758  -1.1258
 K84  HAD   H  HCR6  0   0.284  -12.4274  -1.5939   1.2480

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
 K84  C21  CAV   single    1.497  0.020  1.497
 K84  C21  H21   single    0.930  0.020  1.080
 K84  C22  C21   double    1.333  0.020  1.333
 K84  C22  H22   single    0.930  0.020  1.080
 K84  C23  C22   single    1.497  0.020  1.497
 K84  C23  H23   single    0.970  0.020  1.090
 K84  C23  H23A  single    0.970  0.020  1.090
 K84  C24  C23   single    1.529  0.020  1.529
 K84  C24  H24   single    0.970  0.020  1.090
 K84  C24  H24A  single    0.970  0.020  1.090
 K84  C25  C24   single    1.524  0.020  1.524
 K84  C25  C26   single    1.524  0.020  1.524
 K84  C25  H25   single    0.970  0.020  1.090
 K84  C25  H25A  single    0.970  0.020  1.090
 K84  C26  H26   single    0.970  0.020  1.090
 K84  C26  H26A  single    0.970  0.020  1.090
 K84  C27  C26   single    1.524  0.020  1.524
 K84  C27  C28   single    1.524  0.020  1.524
 K84  C27  H27   single    0.970  0.020  1.090
 K84  C27  H27A  single    0.970  0.020  1.090
 K84  C28  C29   single    1.524  0.020  1.524
 K84  C28  H28   single    0.970  0.020  1.090
 K84  C28  H28A  single    0.970  0.020  1.090
 K84  C29  H29   single    0.970  0.020  1.090
 K84  C29  H29A  single    0.970  0.020  1.090
 K84  C30  C29   single    1.523  0.020  1.523
 K84  C30  H30   single    0.970  0.020  1.090
 K84  C30  H30A  single    0.970  0.020  1.090
 K84  C30  H30B  single    0.970  0.020  1.090
 K84  OAA  CAZ   double    1.206  0.020  1.206
 K84  CAD  CAG   aromatic  1.386  0.020  1.386
 K84  CAD  CAH   aromatic  1.390  0.020  1.390
 K84  CAD  HAD   single    0.930  0.020  1.080
 K84  CAG  CAK   aromatic  1.385  0.020  1.385
 K84  CAG  HAG   single    0.930  0.020  1.080
 K84  CAH  NAS   aromatic  1.324  0.020  1.324
 K84  CAH  HAH   single    0.930  0.020  1.080
 K84  CAK  CAW   aromatic  1.390  0.020  1.390
 K84  CAK  HAK   single    0.930  0.020  1.080
 K84  NAL  NAT   aromatic  1.356  0.020  1.356
 K84  CAM  HAM   single    0.970  0.020  1.090
 K84  CAM  HAMA  single    0.970  0.020  1.090
 K84  CAN  CAM   single    1.524  0.020  1.524
 K84  CAN  CAP   single    1.524  0.020  1.524
 K84  CAN  HAN   single    0.970  0.020  1.090
 K84  CAN  HANA  single    0.970  0.020  1.090
 K84  CAO  CAM   single    1.523  0.020  1.523
 K84  CAO  CAQ   single    1.524  0.020  1.524
 K84  CAO  HAO   single    0.970  0.020  1.090
 K84  CAO  HAOA  single    0.970  0.020  1.090
 K84  CAP  HAP   single    0.970  0.020  1.090
 K84  CAP  HAPA  single    0.970  0.020  1.090
 K84  CAQ  HAQ   single    0.970  0.020  1.090
 K84  CAQ  HAQA  single    0.970  0.020  1.090
 K84  CAR  CAP   single    1.520  0.020  1.520
 K84  CAR  CAZ   single    1.497  0.020  1.497
 K84  CAR  HAR   single    0.970  0.020  1.090
 K84  CAR  HARA  single    0.970  0.020  1.090
 K84  NAS  CAW   aromatic  1.329  0.020  1.329
 K84  OAU  CAY   aromatic  1.338  0.020  1.338
 K84  CAV  CAQ   single    1.530  0.020  1.530
 K84  CAV  HAV   single    0.970  0.020  1.090
 K84  CAV  HAVA  single    0.970  0.020  1.090
 K84  CAW  CAX   single    1.458  0.020  1.458
 K84  CAX  NAL   aromatic  1.294  0.020  1.294
 K84  CAX  OAU   aromatic  1.332  0.020  1.332
 K84  CAY  NAT   aromatic  1.287  0.020  1.287
 K84  CAY  CAZ   single    1.484  0.020  1.484

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
 K84  H21   C21  CAV   115.10  3.000
 K84  H21   C21  C22   117.51  3.000
 K84  CAV   C21  C22   127.35  3.000
 K84  H22   C22  C23   114.92  3.000
 K84  C23   C22  C21   127.58  3.000
 K84  H22   C22  C21   117.50  3.000
 K84  H23A  C23  H23   106.11  3.000
 K84  H23A  C23  C24   109.56  3.000
 K84  H23   C23  C24   108.47  3.000
 K84  C24   C23  C22   112.43  3.000
 K84  H23A  C23  C22   111.22  3.000
 K84  H23   C23  C22   108.81  3.000
 K84  H24A  C24  H24   106.17  3.000
 K84  H24A  C24  C25   109.48  3.000
 K84  H24   C24  C25   109.59  3.000
 K84  C25   C24  C23   112.87  3.000
 K84  H24A  C24  C23   109.30  3.000
 K84  H24   C24  C23   109.23  3.000
 K84  H25A  C25  H25   106.04  3.000
 K84  H25A  C25  C26   109.41  3.000
 K84  H25   C25  C26   109.27  3.000
 K84  H25A  C25  C24   109.27  3.000
 K84  H25   C25  C24   109.28  3.000
 K84  C26   C25  C24   113.30  3.000
 K84  H26A  C26  H26   106.02  3.000
 K84  H26A  C26  C27   109.35  3.000
 K84  H26   C26  C27   109.32  3.000
 K84  C27   C26  C25   113.24  3.000
 K84  H26A  C26  C25   109.25  3.000
 K84  H26   C26  C25   109.41  3.000
 K84  H27A  C27  H27   106.00  3.000
 K84  H27A  C27  C28   109.34  3.000
 K84  H27   C27  C28   109.27  3.000
 K84  H27A  C27  C26   109.28  3.000
 K84  H27   C27  C26   109.31  3.000
 K84  C28   C27  C26   113.38  3.000
 K84  H28A  C28  H28   105.99  3.000
 K84  H28A  C28  C29   109.28  3.000
 K84  H28   C28  C29   109.27  3.000
 K84  H28A  C28  C27   109.32  3.000
 K84  H28   C28  C27   109.36  3.000
 K84  C29   C28  C27   113.35  3.000
 K84  H29A  C29  H29   105.99  3.000
 K84  H29A  C29  C30   109.51  3.000
 K84  H29   C29  C30   109.48  3.000
 K84  C30   C29  C28   113.06  3.000
 K84  H29A  C29  C28   109.27  3.000
 K84  H29   C29  C28   109.28  3.000
 K84  H30B  C30  H30A  107.58  3.000
 K84  H30B  C30  H30   107.57  3.000
 K84  H30A  C30  H30   107.49  3.000
 K84  H30B  C30  C29   111.52  3.000
 K84  H30A  C30  C29   111.24  3.000
 K84  H30   C30  C29   111.24  3.000
 K84  HAD   CAD  CAH   120.15  3.000
 K84  HAD   CAD  CAG   121.31  3.000
 K84  CAH   CAD  CAG   118.53  3.000
 K84  HAG   CAG  CAK   120.31  3.000
 K84  HAG   CAG  CAD   120.83  3.000
 K84  CAK   CAG  CAD   118.86  3.000
 K84  HAH   CAH  NAS   116.46  3.000
 K84  HAH   CAH  CAD   120.32  3.000
 K84  NAS   CAH  CAD   123.22  3.000
 K84  HAK   CAK  CAW   120.91  3.000
 K84  HAK   CAK  CAG   121.25  3.000
 K84  CAW   CAK  CAG   117.84  3.000
 K84  CAX   NAL  NAT   106.49  3.000
 K84  HAMA  CAM  HAM   106.07  3.000
 K84  HAMA  CAM  CAO   109.30  3.000
 K84  HAM   CAM  CAO   109.32  3.000
 K84  CAO   CAM  CAN   113.39  3.000
 K84  HAMA  CAM  CAN   109.21  3.000
 K84  HAM   CAM  CAN   109.28  3.000
 K84  HANA  CAN  HAN   106.17  3.000
 K84  HANA  CAN  CAP   109.49  3.000
 K84  HAN   CAN  CAP   109.63  3.000
 K84  HANA  CAN  CAM   109.39  3.000
 K84  HAN   CAN  CAM   109.45  3.000
 K84  CAP   CAN  CAM   112.51  3.000
 K84  HAOA  CAO  HAO   106.11  3.000
 K84  HAOA  CAO  CAQ   109.37  3.000
 K84  HAO   CAO  CAQ   109.34  3.000
 K84  HAOA  CAO  CAM   109.52  3.000
 K84  HAO   CAO  CAM   109.38  3.000
 K84  CAQ   CAO  CAM   112.88  3.000
 K84  HAPA  CAP  HAP   106.52  3.000
 K84  HAPA  CAP  CAR   109.72  3.000
 K84  HAP   CAP  CAR   109.73  3.000
 K84  CAR   CAP  CAN   111.94  3.000
 K84  HAPA  CAP  CAN   109.41  3.000
 K84  HAP   CAP  CAN   109.38  3.000
 K84  HAQA  CAQ  HAQ   106.16  3.000
 K84  HAQA  CAQ  CAV   108.93  3.000
 K84  HAQ   CAQ  CAV   109.39  3.000
 K84  CAV   CAQ  CAO   113.08  3.000
 K84  HAQA  CAQ  CAO   109.58  3.000
 K84  HAQ   CAQ  CAO   109.46  3.000
 K84  HARA  CAR  HAR   104.88  3.000
 K84  HARA  CAR  CAZ   108.00  3.000
 K84  HAR   CAR  CAZ   107.85  3.000
 K84  HARA  CAR  CAP   110.95  3.000
 K84  HAR   CAR  CAP   110.85  3.000
 K84  CAZ   CAR  CAP   113.87  3.000
 K84  CAW   NAS  CAH   117.73  3.000
 K84  CAY   NAT  NAL   106.72  3.000
 K84  CAY   OAU  CAX   103.26  3.000
 K84  HAVA  CAV  HAV   106.39  3.000
 K84  HAVA  CAV  CAQ   109.31  3.000
 K84  HAV   CAV  CAQ   108.79  3.000
 K84  HAVA  CAV  C21   111.18  3.000
 K84  HAV   CAV  C21   109.04  3.000
 K84  CAQ   CAV  C21   111.95  3.000
 K84  CAX   CAW  NAS   116.38  3.000
 K84  CAX   CAW  CAK   119.79  3.000
 K84  NAS   CAW  CAK   123.83  3.000
 K84  CAW   CAX  OAU   120.05  3.000
 K84  OAU   CAX  NAL   111.77  3.000
 K84  CAW   CAX  NAL   128.19  3.000
 K84  CAZ   CAY  OAU   119.30  3.000
 K84  CAZ   CAY  NAT   128.93  3.000
 K84  OAU   CAY  NAT   111.77  3.000
 K84  CAY   CAZ  CAR   116.09  3.000
 K84  CAY   CAZ  OAA   118.64  3.000
 K84  CAR   CAZ  OAA   125.27  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
 K84  CONST_01  CAW  CAK  CAG  CAD     0.00   0.0  0
 K84  CONST_02  CAW  NAS  CAH  CAD     0.00   0.0  0
 K84  CONST_03  NAS  CAH  CAD  CAG     0.00   0.0  0
 K84  CONST_04  NAS  CAW  CAK  CAG     0.00   0.0  0
 K84  CONST_05  CAX  CAW  CAK  CAG   180.00   0.0  0
 K84  CONST_06  CAK  CAG  CAD  CAH     0.00   0.0  0
 K84  CONST_07  CAK  CAW  NAS  CAH     0.00   0.0  0
 K84  CONST_08  CAX  CAW  NAS  CAH   180.00   0.0  0
 K84  CONST_09  NAL  CAX  CAW  CAK     0.00   0.0  0
 K84  CONST_10  OAU  CAX  CAW  CAK   180.00   0.0  0
 K84  CONST_11  OAU  CAY  NAT  NAL     0.00   0.0  0
 K84  CONST_12  NAS  CAW  CAX  NAL   180.00   0.0  0
 K84  CONST_13  CAY  OAU  CAX  NAL     0.00   0.0  0
 K84  CONST_14  OAU  CAX  CAW  NAS     0.00   0.0  0
 K84  CONST_15  CAW  CAX  NAL  NAT   180.00   0.0  0
 K84  CONST_16  OAU  CAX  NAL  NAT     0.00   0.0  0
 K84  CONST_17  CAX  OAU  CAY  NAT     0.00   0.0  0
 K84  CONST_18  CAY  OAU  CAX  CAW   180.00   0.0  0
 K84  CONST_19  CAY  NAT  NAL  CAX     0.00   0.0  0
 K84  CONST_20  CAZ  CAY  NAT  NAL   180.00   0.0  0
 K84  CONST_21  CAZ  CAY  OAU  CAX   180.00   0.0  0
 K84  CONST_22  HAK  CAK  CAG  CAD   180.00   0.0  0
 K84  CONST_23  HAH  CAH  CAD  CAG   180.00   0.0  0
 K84  CONST_24  HAG  CAG  CAD  CAH   180.00   0.0  0
 K84  CONST_25  HAD  CAD  CAG  CAK   180.00   0.0  0
 K84  Var_01    OAU  CAY  CAZ  OAA     0.47  30.0  1
 K84  Var_02    CAY  CAZ  CAR  CAP  -178.11  30.0  3
 K84  Var_03    CAV  C21  C22  C23     1.83   0.0  2
 K84  Var_04    CAO  CAQ  CAV  C21   176.63  30.0  3
 K84  Var_05    C24  C23  C22  C21   121.38  30.0  2
 K84  Var_06    CAQ  CAV  C21  C22   106.07  30.0  3
 K84  Var_07    C25  C24  C23  C22   178.19  30.0  1
 K84  Var_08    C26  C25  C24  C23  -177.72  30.0  2
 K84  Var_09    C27  C26  C25  C24  -179.05  30.0  3
 K84  Var_10    C28  C27  C26  C25  -178.99  30.0  1
 K84  Var_11    C29  C28  C27  C26  -179.61  30.0  3
 K84  Var_12    C30  C29  C28  C27  -179.74  30.0  3
 K84  Var_13    CAR  CAP  CAN  CAM  -179.69  30.0  3
 K84  Var_14    CAV  CAQ  CAO  CAM   178.46  30.0  3
 K84  Var_15    CAQ  CAO  CAM  CAN   179.91  30.0  2
 K84  Var_16    CAZ  CAR  CAP  CAN  -179.99  30.0  1
 K84  Var_17    CAP  CAN  CAM  CAO   179.46  30.0  1
 K84  Var_18    H30  C30  C29  C28   -59.67  30.0  3

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
 K84  plan-1  NAL  0.020
 K84  plan-1  NAT  0.020
 K84  plan-1  OAU  0.020
 K84  plan-1  CAW  0.020
 K84  plan-1  CAX  0.020
 K84  plan-1  CAY  0.020
 K84  plan-1  CAZ  0.020
 K84  plan-2  CAD  0.020
 K84  plan-2  CAG  0.020
 K84  plan-2  CAH  0.020
 K84  plan-2  CAK  0.020
 K84  plan-2  NAS  0.020
 K84  plan-2  CAW  0.020
 K84  plan-2  CAX  0.020
 K84  plan-2  HAG  0.020
 K84  plan-2  HAH  0.020
 K84  plan-2  HAK  0.020
 K84  plan-2  HAD  0.020
 K84  plan-3  OAA  0.020
 K84  plan-3  CAR  0.020
 K84  plan-3  CAY  0.020
 K84  plan-3  CAZ  0.020
 K84  plan-4  C21  0.020
 K84  plan-4  C22  0.020
 K84  plan-4  C23  0.020
 K84  plan-4  CAV  0.020
 K84  plan-4  H21  0.020
 K84  plan-4  H22  0.020

