# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Sat May 23 11:08:11 2020
#   Inital geometry file: a 154 line input string
#   Ligand name: 2-[(2E,5E,7E,9R,10R,11E)-10-hydroxy-3,7,9,11-tetramethyltrideca-2,5,7,11-tetraen-1-yl]-6-methoxy-3-methylpyridin-4-ol
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: COc1cc(O)c(C)c(C/C=C(C)/C/C=C/C(C)=C/[C@@H](C)[C@@H](O)/C(C)=C/C)n1
#
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
 PKS  PKS  2-[(2E,5E,7E,9R,10R,11E)-10-hydroxy-3,7,9,11-tetramethyltrideca-2,5,7,11-tetraen-1-yl]-6-methoxy-3-methylpyridin-4-ol  ligand  63  28  .  2021-08-19  2021-08-19  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_PKS
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
 PKS  CBB  C  CH3   0  -0.644   -5.9141  -1.5333  -1.3195
 PKS  CAA  C  CR6   0   0.440    7.1020   0.7465   0.5703
 PKS  CAB  C  CR16  0  -0.531    7.1751  -0.6289   0.7104
 PKS  CAC  C  CR6   0   0.510    6.1503  -1.3855   0.1467
 PKS  CAE  C  CR6   0   0.220    5.0773   0.4645  -0.6372
 PKS  CAF  C  CR6   0  -0.110    6.0222   1.3357  -0.1126
 PKS  CAV  C  CH1   0  -0.004   -6.4665  -0.1480   0.7224
 PKS  CAW  C  C     0   0.132   -7.9233  -0.0304   0.3335
 PKS  CAX  C  C1    0  -0.286   -8.7873  -0.9585   0.7500
 PKS  CAY  C  CH3   0  -0.713  -10.2534  -1.0453   0.4763
 PKS  CAZ  C  CH3   0  -0.751   -8.2858   1.1482  -0.5223
 PKS  CAU  C  CH1   0  -0.392   -5.5339  -0.3044  -0.4940
 PKS  CAS  C  C1    0  -0.210   -4.1175  -0.4127  -0.0232
 PKS  CAR  C  C     0   0.096   -3.0755   0.3846  -0.3063
 PKS  CAT  C  CH3   0  -0.758   -3.1507   1.5908  -1.1957
 PKS  CAQ  C  C1    0  -0.277   -1.7783   0.0677   0.2941
 PKS  CAP  C  C1    0  -0.209   -0.6561   0.7795   0.1586
 PKS  CAN  C  CH2   0  -0.568    0.6543   0.4386   0.8007
 PKS  CAM  C  C     0   0.125    1.7312   0.1923  -0.2305
 PKS  CAO  C  CH3   0  -0.715    1.6107  -1.0954  -0.9909
 PKS  CAL  C  C1    0  -0.267    2.7048   1.0869  -0.4085
 PKS  CAK  C  CH2   0  -0.574    3.8577   0.9728  -1.3649
 PKS  CAJ  C  CH3   0  -0.746    5.9055   2.8269  -0.2670
 PKS  NAD  N  N     0  -0.469    5.1405  -0.8652  -0.5095
 PKS  OAH  O  O2    0  -0.481    6.2252  -2.7141   0.2943
 PKS  CAI  C  CH3   0  -0.414    5.1841  -3.5019  -0.2621
 PKS  OAG  O  OH1   0  -0.616    8.0434   1.5568   1.0720
 PKS  H1   H  HCH3  0   0.236   -5.2337  -1.6536  -2.1620
 PKS  H2   H  HCH3  0   0.221   -5.8671  -2.4427  -0.7162
 PKS  H3   H  HCH3  0   0.237   -6.9274  -1.4509  -1.7132
 PKS  H4   H  HCR6  0   0.278    7.9967  -1.1038   1.2333
 PKS  H6   H  HCH1  0   0.228   -6.3499  -1.0421   1.3453
 PKS  H7   H  H     0   0.227   -8.3914  -1.7703   1.3561
 PKS  H8   H  HCH3  0   0.237  -10.8149  -1.1360   1.4085
 PKS  H9   H  HCH3  0   0.236  -10.6460  -0.1876  -0.0664
 PKS  H10  H  HCH3  0   0.238  -10.4835  -1.9394  -0.1083
 PKS  H11  H  HCH3  0   0.243   -7.9423   1.0138  -1.5516
 PKS  H12  H  HCH3  0   0.251   -9.3584   1.3243  -0.5643
 PKS  H13  H  HCH3  0   0.233   -7.8261   2.0679  -0.1550
 PKS  H14  H  HCH1  0   0.246   -5.6510   0.5782  -1.1323
 PKS  H15  H  H     0   0.235   -3.9308  -1.2593   0.6369
 PKS  H16  H  HCH3  0   0.240   -2.8842   2.4991  -0.6508
 PKS  H17  H  HCH3  0   0.241   -2.4461   1.5065  -2.0258
 PKS  H18  H  HCH3  0   0.248   -4.1402   1.7404  -1.6203
 PKS  H19  H  H     0   0.229   -1.7537  -0.8235   0.9177
 PKS  H21  H  H     0   0.244   -0.6498   1.6749  -0.4567
 PKS  H23  H  HCH2  0   0.249    0.9602   1.2618   1.4537
 PKS  H24  H  HCH2  0   0.246    0.5372  -0.4454   1.4363
 PKS  H25  H  HCH3  0   0.245    2.1003  -1.9088  -0.4484
 PKS  H26  H  HCH3  0   0.233    0.5642  -1.3754  -1.1192
 PKS  H27  H  HCH3  0   0.236    2.0691  -1.0540  -1.9776
 PKS  H28  H  H     0   0.229    2.7082   1.9691   0.2269
 PKS  H29  H  HCH2  0   0.260    4.0577   1.9421  -1.8237
 PKS  H30  H  HCH2  0   0.263    3.6275   0.2768  -2.1712
 PKS  H31  H  HCH3  0   0.246    4.9250   3.1869   0.0462
 PKS  H32  H  HCH3  0   0.258    6.6442   3.3581   0.3277
 PKS  H33  H  HCH3  0   0.248    6.0435   3.1359  -1.3054
 PKS  H34  H  HCH3  0   0.228    4.2089  -3.2397   0.1510
 PKS  H35  H  HCH3  0   0.224    5.1354  -3.4047  -1.3474
 PKS  H36  H  HCH3  0   0.242    5.4188  -4.5315  -0.0038
 PKS  H37  H  HOH1  0   0.480    8.7221   1.0469   1.5297
 PKS  OBA  O  OH1   0  -0.663   -6.0634   0.9359   1.5400
 PKS  H5   H  HOH1  0   0.441   -5.8885   1.6993   0.9806

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
 PKS  CAY  CAX  single    1.494  0.020  1.494
 PKS  CAX  CAW  double    1.335  0.020  1.335
 PKS  CAW  CAZ  single    1.501  0.020  1.501
 PKS  CAW  CAV  single    1.512  0.020  1.512
 PKS  OBA  CAV  single    1.416  0.020  1.416
 PKS  CAV  CAU  single    1.541  0.020  1.541
 PKS  CBB  CAU  single    1.529  0.020  1.529
 PKS  CAU  CAS  single    1.497  0.020  1.497
 PKS  CAS  CAR  double    1.342  0.020  1.342
 PKS  CAO  CAM  single    1.500  0.020  1.500
 PKS  CAR  CAQ  single    1.464  0.020  1.464
 PKS  CAR  CAT  single    1.501  0.020  1.501
 PKS  CAK  CAL  single    1.502  0.020  1.502
 PKS  CAK  CAE  single    1.508  0.020  1.508
 PKS  CAQ  CAP  double    1.336  0.020  1.336
 PKS  CAM  CAL  double    1.334  0.020  1.334
 PKS  CAM  CAN  single    1.511  0.020  1.511
 PKS  CAE  NAD  aromatic  1.337  0.020  1.337
 PKS  CAE  CAF  aromatic  1.388  0.020  1.388
 PKS  CAP  CAN  single    1.499  0.020  1.499
 PKS  CAJ  CAF  single    1.504  0.020  1.504
 PKS  NAD  CAC  aromatic  1.312  0.020  1.312
 PKS  CAF  CAA  aromatic  1.407  0.020  1.407
 PKS  CAC  OAH  single    1.339  0.020  1.339
 PKS  CAC  CAB  aromatic  1.393  0.020  1.393
 PKS  CAA  CAB  aromatic  1.384  0.020  1.384
 PKS  CAA  OAG  single    1.340  0.020  1.340
 PKS  OAH  CAI  single    1.419  0.020  1.419
 PKS  CBB  H1   single    0.970  0.020  1.090
 PKS  CBB  H2   single    0.970  0.020  1.090
 PKS  CBB  H3   single    0.970  0.020  1.090
 PKS  CAB  H4   single    0.930  0.020  1.080
 PKS  OBA  H5   single    0.850  0.020  0.980
 PKS  CAV  H6   single    0.970  0.020  1.090
 PKS  CAX  H7   single    0.930  0.020  1.080
 PKS  CAY  H8   single    0.970  0.020  1.090
 PKS  CAY  H9   single    0.970  0.020  1.090
 PKS  CAY  H10  single    0.970  0.020  1.090
 PKS  CAZ  H11  single    0.970  0.020  1.090
 PKS  CAZ  H12  single    0.970  0.020  1.090
 PKS  CAZ  H13  single    0.970  0.020  1.090
 PKS  CAU  H14  single    0.970  0.020  1.090
 PKS  CAS  H15  single    0.930  0.020  1.080
 PKS  CAT  H16  single    0.970  0.020  1.090
 PKS  CAT  H17  single    0.970  0.020  1.090
 PKS  CAT  H18  single    0.970  0.020  1.090
 PKS  CAQ  H19  single    0.930  0.020  1.080
 PKS  CAP  H21  single    0.930  0.020  1.080
 PKS  CAN  H23  single    0.970  0.020  1.090
 PKS  CAN  H24  single    0.970  0.020  1.090
 PKS  CAO  H25  single    0.970  0.020  1.090
 PKS  CAO  H26  single    0.970  0.020  1.090
 PKS  CAO  H27  single    0.970  0.020  1.090
 PKS  CAL  H28  single    0.930  0.020  1.080
 PKS  CAK  H29  single    0.970  0.020  1.090
 PKS  CAK  H30  single    0.970  0.020  1.090
 PKS  CAJ  H31  single    0.970  0.020  1.090
 PKS  CAJ  H32  single    0.970  0.020  1.090
 PKS  CAJ  H33  single    0.970  0.020  1.090
 PKS  CAI  H34  single    0.970  0.020  1.090
 PKS  CAI  H35  single    0.970  0.020  1.090
 PKS  CAI  H36  single    0.970  0.020  1.090
 PKS  OAG  H37  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
 PKS  H3   CBB  H2   107.60  3.000
 PKS  H3   CBB  H1   108.03  3.000
 PKS  H2   CBB  H1   107.95  3.000
 PKS  H3   CBB  CAU  111.43  3.000
 PKS  H2   CBB  CAU  111.12  3.000
 PKS  H1   CBB  CAU  110.55  3.000
 PKS  OAG  CAA  CAF  117.90  3.000
 PKS  OAG  CAA  CAB  121.73  3.000
 PKS  CAF  CAA  CAB  120.38  3.000
 PKS  H4   CAB  CAC  121.00  3.000
 PKS  H4   CAB  CAA  121.62  3.000
 PKS  CAC  CAB  CAA  117.38  3.000
 PKS  OAH  CAC  NAD  119.45  3.000
 PKS  OAH  CAC  CAB  116.95  3.000
 PKS  NAD  CAC  CAB  123.59  3.000
 PKS  NAD  CAE  CAK  114.79  3.000
 PKS  NAD  CAE  CAF  123.77  3.000
 PKS  CAK  CAE  CAF  121.41  3.000
 PKS  CAJ  CAF  CAE  122.06  3.000
 PKS  CAJ  CAF  CAA  121.64  3.000
 PKS  CAE  CAF  CAA  116.30  3.000
 PKS  H6   CAV  CAU  107.55  3.000
 PKS  H6   CAV  CAW  108.18  3.000
 PKS  CAU  CAV  CAW  112.82  3.000
 PKS  H6   CAV  OBA  105.43  3.000
 PKS  CAU  CAV  OBA  111.18  3.000
 PKS  CAW  CAV  OBA  111.29  3.000
 PKS  CAZ  CAW  CAX  124.59  3.000
 PKS  CAZ  CAW  CAV  116.12  3.000
 PKS  CAX  CAW  CAV  119.29  3.000
 PKS  H7   CAX  CAY  114.57  3.000
 PKS  H7   CAX  CAW  117.22  3.000
 PKS  CAY  CAX  CAW  128.21  3.000
 PKS  H10  CAY  H9   107.58  3.000
 PKS  H10  CAY  H8   106.29  3.000
 PKS  H9   CAY  H8   107.80  3.000
 PKS  H10  CAY  CAX  110.62  3.000
 PKS  H9   CAY  CAX  113.55  3.000
 PKS  H8   CAY  CAX  110.67  3.000
 PKS  H13  CAZ  H12  106.97  3.000
 PKS  H13  CAZ  H11  106.74  3.000
 PKS  H12  CAZ  H11  107.06  3.000
 PKS  H13  CAZ  CAW  111.59  3.000
 PKS  H12  CAZ  CAW  112.78  3.000
 PKS  H11  CAZ  CAW  111.37  3.000
 PKS  H14  CAU  CAS  110.05  3.000
 PKS  H14  CAU  CAV  108.27  3.000
 PKS  CAS  CAU  CAV  109.38  3.000
 PKS  H14  CAU  CBB  107.85  3.000
 PKS  CAS  CAU  CBB  110.31  3.000
 PKS  CAV  CAU  CBB  110.94  3.000
 PKS  H15  CAS  CAR  117.15  3.000
 PKS  H15  CAS  CAU  114.14  3.000
 PKS  CAR  CAS  CAU  128.71  3.000
 PKS  CAQ  CAR  CAT  117.48  3.000
 PKS  CAT  CAR  CAS  124.31  3.000
 PKS  CAQ  CAR  CAS  118.21  3.000
 PKS  H18  CAT  H17  107.51  3.000
 PKS  H18  CAT  H16  107.61  3.000
 PKS  H17  CAT  H16  106.62  3.000
 PKS  H18  CAT  CAR  112.81  3.000
 PKS  H17  CAT  CAR  110.86  3.000
 PKS  H16  CAT  CAR  111.13  3.000
 PKS  H19  CAQ  CAP  118.40  3.000
 PKS  H19  CAQ  CAR  115.62  3.000
 PKS  CAP  CAQ  CAR  125.97  3.000
 PKS  H21  CAP  CAN  115.15  3.000
 PKS  H21  CAP  CAQ  120.10  3.000
 PKS  CAN  CAP  CAQ  124.75  3.000
 PKS  H24  CAN  H23  106.90  3.000
 PKS  H24  CAN  CAM  109.92  3.000
 PKS  H23  CAN  CAM  109.31  3.000
 PKS  H24  CAN  CAP  109.80  3.000
 PKS  H23  CAN  CAP  109.21  3.000
 PKS  CAM  CAN  CAP  111.58  3.000
 PKS  CAL  CAM  CAO  124.51  3.000
 PKS  CAL  CAM  CAN  120.12  3.000
 PKS  CAO  CAM  CAN  115.37  3.000
 PKS  H27  CAO  H26  107.89  3.000
 PKS  H27  CAO  H25  106.82  3.000
 PKS  H26  CAO  H25  107.28  3.000
 PKS  H27  CAO  CAM  113.13  3.000
 PKS  H26  CAO  CAM  110.92  3.000
 PKS  H25  CAO  CAM  110.55  3.000
 PKS  H28  CAL  CAK  115.55  3.000
 PKS  H28  CAL  CAM  117.93  3.000
 PKS  CAK  CAL  CAM  126.45  3.000
 PKS  H30  CAK  H29  107.16  3.000
 PKS  H30  CAK  CAL  110.94  3.000
 PKS  H29  CAK  CAL  109.94  3.000
 PKS  H30  CAK  CAE  108.21  3.000
 PKS  H29  CAK  CAE  110.73  3.000
 PKS  CAL  CAK  CAE  109.81  3.000
 PKS  H33  CAJ  H32  107.22  3.000
 PKS  H33  CAJ  H31  107.06  3.000
 PKS  H32  CAJ  H31  107.02  3.000
 PKS  H33  CAJ  CAF  111.61  3.000
 PKS  H32  CAJ  CAF  112.07  3.000
 PKS  H31  CAJ  CAF  111.57  3.000
 PKS  CAE  NAD  CAC  118.58  3.000
 PKS  CAI  OAH  CAC  117.81  3.000
 PKS  H36  CAI  H35  109.30  3.000
 PKS  H36  CAI  H34  109.31  3.000
 PKS  H35  CAI  H34  108.39  3.000
 PKS  H36  CAI  OAH  105.91  3.000
 PKS  H35  CAI  OAH  111.92  3.000
 PKS  H34  CAI  OAH  111.96  3.000
 PKS  H37  OAG  CAA  110.64  3.000
 PKS  H5   OBA  CAV  108.86  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
 PKS  CONST_01  NAD  CAE  CAF  CAA     0.00   0.0  0
 PKS  CONST_02  NAD  CAC  CAB  CAA     0.00   0.0  0
 PKS  CONST_03  CAE  NAD  CAC  CAB     0.00   0.0  0
 PKS  CONST_04  CAE  CAF  CAA  CAB     0.00   0.0  0
 PKS  CONST_05  CAF  CAE  NAD  CAC     0.00   0.0  0
 PKS  CONST_06  CAF  CAA  CAB  CAC     0.00   0.0  0
 PKS  CONST_07  CAK  CAE  CAF  CAA   180.00   0.0  0
 PKS  CONST_08  OAH  CAC  CAB  CAA   180.00   0.0  0
 PKS  CONST_09  CAJ  CAF  CAA  CAB   180.00   0.0  0
 PKS  CONST_10  CAK  CAE  NAD  CAC   180.00   0.0  0
 PKS  CONST_11  OAG  CAA  CAB  CAC   180.00   0.0  0
 PKS  CONST_12  OAH  CAC  NAD  CAE   180.00   0.0  0
 PKS  CONST_13  OAG  CAA  CAF  CAE   180.00   0.0  0
 PKS  CONST_14  NAD  CAE  CAF  CAJ   180.00   0.0  0
 PKS  CONST_15  H4   CAB  CAA  CAF   180.00   0.0  0
 PKS  Var_01    CAL  CAK  CAE  CAF   -94.10  30.0  1
 PKS  Var_02    H31  CAJ  CAF  CAA  -128.80  30.0  2
 PKS  Var_03    CAM  CAL  CAK  CAE   -97.47  30.0  3
 PKS  Var_04    H34  CAI  OAH  CAC   -59.11  30.0  3
 PKS  Var_05    CAY  CAX  CAW  CAV  -179.38   0.0  2
 PKS  Var_06    CAQ  CAR  CAS  CAU   179.54   0.0  2
 PKS  Var_07    CAN  CAP  CAQ  CAR   179.19   0.0  2
 PKS  Var_08    CAK  CAL  CAM  CAN   178.48   0.0  2
 PKS  Var_09    CAP  CAQ  CAR  CAS  -177.39  30.0  2
 PKS  Var_10    CAM  CAN  CAP  CAQ   119.08  30.0  3
 PKS  Var_11    CAO  CAM  CAN  CAP   -72.70  30.0  1
 PKS  Var_12    H11  CAZ  CAW  CAV    74.00  30.0  3
 PKS  Var_13    H8   CAY  CAX  CAW  -126.63  30.0  3
 PKS  Var_14    H16  CAT  CAR  CAS   119.12  30.0  3
 PKS  Var_15    H25  CAO  CAM  CAN   -86.71  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
 PKS  chir_01  CAV  CAW  OBA  CAU  positiv
 PKS  chir_02  CAU  CAV  CBB  CAS  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
 PKS  plan-1  CAA  0.020
 PKS  plan-1  CAB  0.020
 PKS  plan-1  CAC  0.020
 PKS  plan-1  CAE  0.020
 PKS  plan-1  CAF  0.020
 PKS  plan-1  CAK  0.020
 PKS  plan-1  CAJ  0.020
 PKS  plan-1  NAD  0.020
 PKS  plan-1  OAH  0.020
 PKS  plan-1  OAG  0.020
 PKS  plan-1  H4   0.020
 PKS  plan-2  CAV  0.020
 PKS  plan-2  CAW  0.020
 PKS  plan-2  CAX  0.020
 PKS  plan-2  CAY  0.020
 PKS  plan-2  CAZ  0.020
 PKS  plan-2  H7   0.020
 PKS  plan-3  CAU  0.020
 PKS  plan-3  CAS  0.020
 PKS  plan-3  CAR  0.020
 PKS  plan-3  CAT  0.020
 PKS  plan-3  CAQ  0.020
 PKS  plan-3  H15  0.020
 PKS  plan-4  CAR  0.020
 PKS  plan-4  CAQ  0.020
 PKS  plan-4  CAP  0.020
 PKS  plan-4  CAN  0.020
 PKS  plan-4  H19  0.020
 PKS  plan-4  H21  0.020
 PKS  plan-5  CAN  0.020
 PKS  plan-5  CAM  0.020
 PKS  plan-5  CAO  0.020
 PKS  plan-5  CAL  0.020
 PKS  plan-5  CAK  0.020
 PKS  plan-5  H28  0.020

