# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Thu Apr 23 18:57:26 2020
#   Inital geometry file: a 136 line input string
#   Ligand name: 1,3,6,7-tetrahydroxy-2,8-bis(3-methylbut-2-en-1-yl)-9H-xanthen-9-one
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CC(C)=CCc1c(O)cc2Oc3cc(O)c(O)c(CC=C(C)C)c3C(=O)c2c1O
#
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
 MKT  MKT  1,3,6,7-tetrahydroxy-2,8-bis(3-methylbut-2-en-1-yl)-9H-xanthen-9-one  ligand  53  29  .  2021-08-14  2021-08-14  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as OK
;

data_comp_MKT
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
 MKT  CAA  C  CH3   0  -0.716  -5.6668  -2.6778   0.5817
 MKT  CAQ  C  C     0   0.082  -5.8321  -1.5687  -0.4137
 MKT  CAB  C  CH3   0  -0.704  -6.4463  -1.9914  -1.7171
 MKT  CAJ  C  C1    0  -0.226  -5.4789  -0.2980  -0.2075
 MKT  CAN  C  CH2   0  -0.619  -4.8385   0.2882   1.0191
 MKT  CAW  C  CR6   0  -0.127  -3.5018   0.9074   0.6920
 MKT  CAV  C  CR6   0   0.388  -2.3494   0.1279   0.7288
 MKT  OAI  O  OH1   0  -0.621  -2.4563  -1.1450   1.0886
 MKT  CAT  C  CR6   0   0.339  -3.3765   2.2407   0.2766
 MKT  OAG  O  OH1   0  -0.612  -4.4308   3.0604   0.1811
 MKT  CAM  C  CR16  0  -0.482  -2.1491   2.7987  -0.0754
 MKT  CAZ  C  CR66  0   0.392  -1.0269   2.0030  -0.0067
 MKT  OAP  O  O     0  -0.482   0.1405   2.5583  -0.3691
 MKT  CBB  C  CR66  0  -0.323  -1.0800   0.6689   0.3998
 MKT  CAY  C  CR6   0   0.500   0.1215  -0.1325   0.4717
 MKT  OAE  O  O     0  -0.502   0.0513  -1.3373   0.7606
 MKT  CBC  C  CR66  0  -0.163   1.3762   0.5522   0.1717
 MKT  CBA  C  CR66  0   0.344   1.3011   1.8743  -0.2884
 MKT  CAL  C  CR16  0  -0.470   2.4133   2.5872  -0.7071
 MKT  CAS  C  CR6   0   0.331   3.6466   1.9710  -0.6792
 MKT  OAF  O  OH1   0  -0.611   4.7185   2.6348  -1.1123
 MKT  CAU  C  CR6   0   0.223   3.7613   0.6598  -0.1802
 MKT  OAH  O  OH1   0  -0.652   5.0271   0.1620  -0.1412
 MKT  CAX  C  CR6   0   0.022   2.6612  -0.0436   0.2710
 MKT  CAO  C  CH2   0  -0.597   2.9390  -1.4052   0.8686
 MKT  CAK  C  C1    0  -0.269   3.3320  -2.3933  -0.1945
 MKT  CAR  C  C     0   0.047   4.4377  -3.1463  -0.2450
 MKT  CAD  C  CH3   0  -0.725   5.5197  -3.1508   0.7956
 MKT  CAC  C  CH3   0  -0.703   4.6579  -4.1072  -1.3765
 MKT  H1   H  HCH3  0   0.235  -5.0683  -3.4865   0.1552
 MKT  H2   H  HCH3  0   0.241  -5.1885  -2.3661   1.5070
 MKT  H3   H  HCH3  0   0.234  -6.6376  -3.1110   0.8347
 MKT  H4   H  HCH3  0   0.232  -7.4436  -2.4115  -1.5630
 MKT  H5   H  HCH3  0   0.236  -6.5346  -1.1630  -2.4194
 MKT  H6   H  HCH3  0   0.232  -5.8498  -2.7752  -2.1906
 MKT  H7   H  H     0   0.230  -5.6481   0.4103  -1.0152
 MKT  H8   H  HCH2  0   0.254  -5.5104   1.0290   1.4693
 MKT  H9   H  HCH2  0   0.282  -4.7104  -0.4612   1.7979
 MKT  H10  H  HOH1  0   0.481  -1.5436  -1.5313   1.0538
 MKT  H11  H  HOH1  0   0.480  -5.2409   2.6426   0.4942
 MKT  H12  H  HCR6  0   0.281  -2.0829   3.8291  -0.3985
 MKT  H13  H  HCR6  0   0.291   2.3090   3.6010  -1.0715
 MKT  H14  H  HOH1  0   0.479   5.4999   2.0671  -1.0595
 MKT  H15  H  HOH1  0   0.485   5.0351  -0.7440  -0.4841
 MKT  H16  H  HCH2  0   0.274   3.7249  -1.2905   1.6189
 MKT  H17  H  HCH2  0   0.292   2.0673  -1.7755   1.3970
 MKT  H18  H  H     0   0.244   2.6123  -2.4955  -1.0023
 MKT  H21  H  HCH3  0   0.253   5.4950  -4.0861   1.3602
 MKT  H22  H  HCH3  0   0.243   6.5044  -3.0985   0.3269
 MKT  H23  H  HCH3  0   0.242   5.4435  -2.3335   1.5086
 MKT  H24  H  HCH3  0   0.237   5.5890  -3.8833  -1.9021
 MKT  H25  H  HCH3  0   0.237   4.7522  -5.1292  -1.0012
 MKT  H26  H  HCH3  0   0.240   3.8440  -4.0850  -2.0996

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
 MKT  CAC  CAR  single    1.501  0.020  1.501
 MKT  CAD  CAR  single    1.501  0.020  1.501
 MKT  CAR  CAK  double    1.339  0.020  1.339
 MKT  CAK  CAO  single    1.504  0.020  1.504
 MKT  OAH  CAU  single    1.361  0.020  1.361
 MKT  CAO  CAX  single    1.513  0.020  1.513
 MKT  CAU  CAX  aromatic  1.382  0.020  1.382
 MKT  CAU  CAS  aromatic  1.408  0.020  1.408
 MKT  CAX  CBC  aromatic  1.420  0.020  1.420
 MKT  OAF  CAS  single    1.333  0.020  1.333
 MKT  CAS  CAL  aromatic  1.379  0.020  1.379
 MKT  OAE  CAY  double    1.241  0.020  1.241
 MKT  CBC  CAY  single    1.461  0.020  1.461
 MKT  CBC  CBA  aromatic  1.402  0.020  1.402
 MKT  CAY  CBB  single    1.446  0.020  1.446
 MKT  CAL  CBA  aromatic  1.386  0.020  1.386
 MKT  CBA  OAP  single    1.350  0.020  1.350
 MKT  OAI  CAV  single    1.327  0.020  1.327
 MKT  CBB  CAV  aromatic  1.419  0.020  1.419
 MKT  CBB  CAZ  aromatic  1.396  0.020  1.396
 MKT  CAV  CAW  aromatic  1.392  0.020  1.392
 MKT  OAP  CAZ  single    1.343  0.020  1.343
 MKT  CAZ  CAM  aromatic  1.377  0.020  1.377
 MKT  CAW  CAN  single    1.509  0.020  1.509
 MKT  CAW  CAT  aromatic  1.402  0.020  1.402
 MKT  CAN  CAJ  single    1.503  0.020  1.503
 MKT  CAM  CAT  aromatic  1.393  0.020  1.393
 MKT  CAJ  CAQ  double    1.335  0.020  1.335
 MKT  CAT  OAG  single    1.339  0.020  1.339
 MKT  CAQ  CAB  single    1.502  0.020  1.502
 MKT  CAQ  CAA  single    1.499  0.020  1.499
 MKT  CAA  H1   single    0.970  0.020  1.090
 MKT  CAA  H2   single    0.970  0.020  1.090
 MKT  CAA  H3   single    0.970  0.020  1.090
 MKT  CAB  H4   single    0.970  0.020  1.090
 MKT  CAB  H5   single    0.970  0.020  1.090
 MKT  CAB  H6   single    0.970  0.020  1.090
 MKT  CAJ  H7   single    0.930  0.020  1.080
 MKT  CAN  H8   single    0.970  0.020  1.090
 MKT  CAN  H9   single    0.970  0.020  1.090
 MKT  OAI  H10  single    0.850  0.020  0.980
 MKT  OAG  H11  single    0.850  0.020  0.980
 MKT  CAM  H12  single    0.930  0.020  1.080
 MKT  CAL  H13  single    0.930  0.020  1.080
 MKT  OAF  H14  single    0.850  0.020  0.980
 MKT  OAH  H15  single    0.850  0.020  0.980
 MKT  CAO  H16  single    0.970  0.020  1.090
 MKT  CAO  H17  single    0.970  0.020  1.090
 MKT  CAK  H18  single    0.930  0.020  1.080
 MKT  CAD  H21  single    0.970  0.020  1.090
 MKT  CAD  H22  single    0.970  0.020  1.090
 MKT  CAD  H23  single    0.970  0.020  1.090
 MKT  CAC  H24  single    0.970  0.020  1.090
 MKT  CAC  H25  single    0.970  0.020  1.090
 MKT  CAC  H26  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
 MKT  H3   CAA  H2   107.90  3.000
 MKT  H3   CAA  H1   106.47  3.000
 MKT  H2   CAA  H1   107.66  3.000
 MKT  H3   CAA  CAQ  110.42  3.000
 MKT  H2   CAA  CAQ  113.67  3.000
 MKT  H1   CAA  CAQ  110.41  3.000
 MKT  CAJ  CAQ  CAB  120.68  3.000
 MKT  CAB  CAQ  CAA  114.40  3.000
 MKT  CAJ  CAQ  CAA  124.92  3.000
 MKT  H6   CAB  H5   108.07  3.000
 MKT  H6   CAB  H4   106.46  3.000
 MKT  H5   CAB  H4   108.01  3.000
 MKT  H6   CAB  CAQ  110.78  3.000
 MKT  H5   CAB  CAQ  112.25  3.000
 MKT  H4   CAB  CAQ  111.04  3.000
 MKT  H7   CAJ  CAN  114.74  3.000
 MKT  H7   CAJ  CAQ  117.65  3.000
 MKT  CAN  CAJ  CAQ  127.60  3.000
 MKT  H9   CAN  H8   104.09  3.000
 MKT  H9   CAN  CAW  109.47  3.000
 MKT  H8   CAN  CAW  110.76  3.000
 MKT  H9   CAN  CAJ  111.44  3.000
 MKT  H8   CAN  CAJ  109.72  3.000
 MKT  CAW  CAN  CAJ  111.14  3.000
 MKT  CAT  CAW  CAV  117.81  3.000
 MKT  CAT  CAW  CAN  122.25  3.000
 MKT  CAV  CAW  CAN  119.86  3.000
 MKT  CBB  CAV  OAI  120.05  3.000
 MKT  CBB  CAV  CAW  121.41  3.000
 MKT  OAI  CAV  CAW  118.54  3.000
 MKT  H10  OAI  CAV  106.86  3.000
 MKT  CAM  CAT  OAG  115.50  3.000
 MKT  OAG  CAT  CAW  122.20  3.000
 MKT  CAM  CAT  CAW  122.29  3.000
 MKT  H11  OAG  CAT  111.92  3.000
 MKT  H12  CAM  CAZ  121.01  3.000
 MKT  H12  CAM  CAT  120.71  3.000
 MKT  CAZ  CAM  CAT  118.28  3.000
 MKT  CBB  CAZ  OAP  120.47  3.000
 MKT  OAP  CAZ  CAM  117.13  3.000
 MKT  CBB  CAZ  CAM  122.39  3.000
 MKT  CBA  OAP  CAZ  121.47  3.000
 MKT  CAY  CBB  CAZ  120.84  3.000
 MKT  CAZ  CBB  CAV  117.79  3.000
 MKT  CAY  CBB  CAV  121.38  3.000
 MKT  CBC  CAY  OAE  123.47  3.000
 MKT  CBC  CAY  CBB  116.35  3.000
 MKT  OAE  CAY  CBB  120.18  3.000
 MKT  CAX  CBC  CBA  117.85  3.000
 MKT  CBA  CBC  CAY  117.61  3.000
 MKT  CAX  CBC  CAY  124.50  3.000
 MKT  CAL  CBA  CBC  122.77  3.000
 MKT  CAL  CBA  OAP  114.29  3.000
 MKT  CBC  CBA  OAP  122.93  3.000
 MKT  H13  CAL  CAS  120.77  3.000
 MKT  H13  CAL  CBA  120.41  3.000
 MKT  CAS  CAL  CBA  118.80  3.000
 MKT  CAU  CAS  OAF  120.90  3.000
 MKT  OAF  CAS  CAL  119.34  3.000
 MKT  CAU  CAS  CAL  119.76  3.000
 MKT  H14  OAF  CAS  109.85  3.000
 MKT  CAX  CAU  OAH  123.03  3.000
 MKT  CAX  CAU  CAS  121.68  3.000
 MKT  OAH  CAU  CAS  115.26  3.000
 MKT  H15  OAH  CAU  109.86  3.000
 MKT  CAO  CAX  CAU  116.17  3.000
 MKT  CAU  CAX  CBC  118.96  3.000
 MKT  CAO  CAX  CBC  124.86  3.000
 MKT  H17  CAO  H16  106.23  3.000
 MKT  H17  CAO  CAK  109.28  3.000
 MKT  H16  CAO  CAK  111.50  3.000
 MKT  H17  CAO  CAX  110.62  3.000
 MKT  H16  CAO  CAX  107.99  3.000
 MKT  CAK  CAO  CAX  111.11  3.000
 MKT  H18  CAK  CAR  117.78  3.000
 MKT  H18  CAK  CAO  114.48  3.000
 MKT  CAR  CAK  CAO  127.74  3.000
 MKT  CAC  CAR  CAD  114.51  3.000
 MKT  CAD  CAR  CAK  124.81  3.000
 MKT  CAC  CAR  CAK  120.65  3.000
 MKT  H23  CAD  H22  107.98  3.000
 MKT  H23  CAD  H21  107.63  3.000
 MKT  H22  CAD  H21  106.45  3.000
 MKT  H23  CAD  CAR  113.69  3.000
 MKT  H22  CAD  CAR  110.63  3.000
 MKT  H21  CAD  CAR  110.15  3.000
 MKT  H26  CAC  H25  108.16  3.000
 MKT  H26  CAC  H24  108.26  3.000
 MKT  H25  CAC  H24  106.46  3.000
 MKT  H26  CAC  CAR  112.21  3.000
 MKT  H25  CAC  CAR  110.65  3.000
 MKT  H24  CAC  CAR  110.89  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
 MKT  CONST_01  CAZ  CBB  CAV  CAW     0.00   0.0  0
 MKT  CONST_02  CAZ  CAM  CAT  CAW     0.00   0.0  0
 MKT  CONST_03  CAM  CAZ  CBB  CAV     0.00   0.0  0
 MKT  CONST_04  CAM  CAT  CAW  CAV     0.00   0.0  0
 MKT  CONST_05  CBB  CAV  CAW  CAT     0.00   0.0  0
 MKT  CONST_06  CBB  CAZ  CAM  CAT     0.00   0.0  0
 MKT  CONST_07  CAS  CAU  CAX  CBC     0.00   0.0  0
 MKT  CONST_08  CAS  CAL  CBA  CBC     0.00   0.0  0
 MKT  CONST_09  CAU  CAX  CBC  CBA     0.00   0.0  0
 MKT  CONST_10  CAU  CAS  CAL  CBA     0.00   0.0  0
 MKT  CONST_11  CAX  CAU  CAS  CAL     0.00   0.0  0
 MKT  CONST_12  CAX  CBC  CBA  CAL     0.00   0.0  0
 MKT  CONST_13  CBB  CAV  CAW  CAN   180.00   0.0  0
 MKT  CONST_14  CAM  CAT  CAW  CAN   180.00   0.0  0
 MKT  CONST_15  OAG  CAT  CAW  CAV   180.00   0.0  0
 MKT  CONST_16  CAY  CBB  CAV  OAI     0.00   0.0  0
 MKT  CONST_17  CAZ  CBB  CAV  OAI   180.00   0.0  0
 MKT  CONST_18  CAT  CAW  CAV  OAI   180.00   0.0  0
 MKT  CONST_19  CAZ  CAM  CAT  OAG   180.00   0.0  0
 MKT  CONST_20  CAO  CAX  CBC  CAY     0.00   0.0  0
 MKT  CONST_21  OAH  CAU  CAX  CBC   180.00   0.0  0
 MKT  CONST_22  CAO  CAX  CBC  CBA   180.00   0.0  0
 MKT  CONST_23  OAF  CAS  CAL  CBA   180.00   0.0  0
 MKT  CONST_24  OAH  CAU  CAS  CAL   180.00   0.0  0
 MKT  CONST_25  CAO  CAX  CAU  CAS   180.00   0.0  0
 MKT  CONST_26  CAX  CAU  CAS  OAF   180.00   0.0  0
 MKT  CONST_27  H12  CAM  CAT  CAW   180.00   0.0  0
 MKT  CONST_28  H13  CAL  CBA  OAP     0.00   0.0  0
 MKT  Var_01    CBC  CAY  CBB  CAV  -177.12  30.0  1
 MKT  Var_02    CBC  CBA  OAP  CAZ     0.05  30.0  1
 MKT  Var_03    CAX  CBC  CAY  CBB   175.89  30.0  1
 MKT  Var_04    CAV  CAW  CAN  CAJ   -88.33  30.0  3
 MKT  Var_05    CAK  CAO  CAX  CBC   109.62  30.0  2
 MKT  Var_06    CAW  CAN  CAJ  CAQ   120.17  30.0  2
 MKT  Var_07    CAR  CAK  CAO  CAX   124.95  30.0  2
 MKT  Var_08    CAN  CAJ  CAQ  CAA     0.95   0.0  2
 MKT  Var_09    CAC  CAR  CAK  CAO   178.78   0.0  2
 MKT  Var_10    H4   CAB  CAQ  CAA    59.95  30.0  3
 MKT  Var_11    H1   CAA  CAQ  CAB    56.82  30.0  3
 MKT  Var_12    H24  CAC  CAR  CAK   121.93  30.0  3
 MKT  Var_13    H21  CAD  CAR  CAK   108.66  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
 MKT  plan-1  CBB  0.020
 MKT  plan-1  CAY  0.020
 MKT  plan-1  OAE  0.020
 MKT  plan-1  CBC  0.020
 MKT  plan-2  CAN  0.020
 MKT  plan-2  CAW  0.020
 MKT  plan-2  CAV  0.020
 MKT  plan-2  OAI  0.020
 MKT  plan-2  CAT  0.020
 MKT  plan-2  OAG  0.020
 MKT  plan-2  CAM  0.020
 MKT  plan-2  CAZ  0.020
 MKT  plan-2  OAP  0.020
 MKT  plan-2  CBB  0.020
 MKT  plan-2  CAY  0.020
 MKT  plan-2  H12  0.020
 MKT  plan-3  OAP  0.020
 MKT  plan-3  CAY  0.020
 MKT  plan-3  CBC  0.020
 MKT  plan-3  CBA  0.020
 MKT  plan-3  CAL  0.020
 MKT  plan-3  CAS  0.020
 MKT  plan-3  OAF  0.020
 MKT  plan-3  CAU  0.020
 MKT  plan-3  OAH  0.020
 MKT  plan-3  CAX  0.020
 MKT  plan-3  CAO  0.020
 MKT  plan-3  H13  0.020
 MKT  plan-4  CAO  0.020
 MKT  plan-4  CAK  0.020
 MKT  plan-4  CAR  0.020
 MKT  plan-4  CAD  0.020
 MKT  plan-4  CAC  0.020
 MKT  plan-4  H18  0.020
 MKT  plan-5  CAA  0.020
 MKT  plan-5  CAQ  0.020
 MKT  plan-5  CAB  0.020
 MKT  plan-5  CAJ  0.020
 MKT  plan-5  CAN  0.020
 MKT  plan-5  H7   0.020

