# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version 1.18.1-3865-
#   - file written: Tue Jun  9 08:37:01 2020
#   Inital geometry file: a 223 line input string
#   Ligand name: 5,7-dihydroxy-4-oxo-2-(3,4,5-trihydroxyphenyl)-4H-chromen-3-yl 6-deoxy-2-O-{6-O-[(2E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]-beta-D-glucopyranosyl}-alpha-L-mannopyranoside
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: C[C@@H]1O[C@@H](OC2=C(Oc3cc(O)cc(O)c3C2=O)c4cc(O)c(O)c(O)c4)[C@H](O[C@@H]5O[C@H](COC(=O)\C=C\c6ccc(O)c(O)c6)[C@@H](O)[C@H](O)[C@H]5O)[C@H](O)[C@H]1O
#
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
 5J7  5J7  '5,7-dihydroxy-4-oxo-2-(3,4,5-trihydroxyphenyl)-4H-chromen-3-yl 6-deoxy-2-O-{6-O-[(2E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]-beta-D-glucopyranosyl}-alpha-L-mannopyranoside'  ligand  92  56  .  2021-08-04  2021-08-04  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_5J7
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
 5J7  C01   C  CR16  0  -0.386   0.7199   2.7269   1.5802
 5J7  C02   C  CR6   0   0.324   0.3648   3.8847   2.2573
 5J7  O03   O  OH1   0  -0.633  -0.1588   3.7731   3.4934
 5J7  C05   C  CR6   0   0.182   0.5513   5.1308   1.6613
 5J7  O06   O  OH1   0  -0.636   0.1831   6.2201   2.3692
 5J7  C08   C  CR6   0   0.295   1.1064   5.2060   0.3834
 5J7  O09   O  OH1   0  -0.642   1.2512   6.4504  -0.1193
 5J7  C11   C  CR16  0  -0.426   1.4667   4.0532  -0.2946
 5J7  C12   C  CR6   0   0.009   1.2547   2.8084   0.2994
 5J7  C13   C  CR6   0   0.238   1.5948   1.5971  -0.4531
 5J7  O14   O  O     0  -0.462   2.7888   1.6984  -1.0637
 5J7  C15   C  CR66  0   0.410   3.2997   0.6919  -1.7952
 5J7  C16   C  CR16  0  -0.511   4.5516   0.8866  -2.3521
 5J7  C17   C  CR6   0   0.398   5.0972  -0.1537  -3.0950
 5J7  O18   O  OH1   0  -0.620   6.3057  -0.0544  -3.6614
 5J7  C20   C  CR16  0  -0.447   4.4110  -1.3563  -3.2853
 5J7  C21   C  CR6   0   0.409   3.1635  -1.5282  -2.7214
 5J7  O22   O  OH1   0  -0.635   2.5198  -2.6792  -2.8903
 5J7  C24   C  CR66  0  -0.320   2.5753  -0.4848  -1.9633
 5J7  C25   C  CR6   0   0.478   1.2767  -0.6376  -1.3587
 5J7  O26   O  O     0  -0.494   0.5949  -1.6608  -1.5156
 5J7  C27   C  CR6   0   0.188   0.8244   0.4866  -0.5611
 5J7  O28   O  O2    0  -0.510  -0.3283   0.4126   0.1456
 5J7  C29   C  CH1   0   0.245  -1.5502   0.1760  -0.5449
 5J7  O30   O  O2    0  -0.487  -1.7424   1.0546  -1.5933
 5J7  C31   C  CH1   0  -0.001  -1.9907   2.4237  -1.2676
 5J7  C32   C  CH3   0  -0.697  -2.1995   3.1512  -2.5780
 5J7  C33   C  CH1   0   0.008  -3.1902   2.5329  -0.3224
 5J7  O34   O  OH1   0  -0.671  -3.3785   3.8637   0.1020
 5J7  C36   C  CH1   0   0.036  -2.9242   1.6957   0.9200
 5J7  O37   O  OH1   0  -0.666  -4.0009   1.6972   1.8191
 5J7  C39   C  CH1   0  -0.052  -2.6427   0.2558   0.5225
 5J7  O40   O  O2    0  -0.510  -3.8169  -0.3205  -0.0240
 5J7  C41   C  CH1   0   0.281  -4.2462  -1.4637   0.6158
 5J7  O42   O  O2    0  -0.489  -3.3348  -2.4895   0.3285
 5J7  C43   C  CH1   0  -0.023  -5.6228  -1.8551   0.0942
 5J7  O44   O  OH1   0  -0.667  -6.6025  -0.9073   0.4350
 5J7  C46   C  CH1   0  -0.011  -6.0241  -3.1847   0.7320
 5J7  O47   O  OH1   0  -0.671  -7.2010  -3.7077   0.1658
 5J7  C49   C  CH1   0   0.039  -4.9312  -4.2418   0.5639
 5J7  O50   O  OH1   0  -0.671  -5.2065  -5.3972   1.3129
 5J7  C52   C  CH1   0  -0.030  -3.6034  -3.6673   1.0508
 5J7  C53   C  CH2   0  -0.174  -2.4281  -4.5992   0.8419
 5J7  O54   O  O2    0  -0.466  -1.2845  -3.8728   1.2801
 5J7  C55   C  C     0   0.592  -0.0735  -4.2694   0.9005
 5J7  O56   O  O     0  -0.465   0.1420  -5.3334   0.3644
 5J7  C57   C  C1    0  -0.406   0.9143  -3.2262   1.1891
 5J7  C58   C  C1    0  -0.213   2.1916  -3.3521   0.8126
 5J7  C59   C  CR6   0   0.128   3.2050  -2.3109   0.8889
 5J7  C60   C  CR16  0  -0.388   4.4045  -2.4974   0.1946
 5J7  C61   C  CR6   0   0.323   5.3600  -1.5012   0.1294
 5J7  O62   O  OH1   0  -0.635   6.4938  -1.7203  -0.5666
 5J7  C64   C  CR6   0   0.265   5.1312  -0.2869   0.7900
 5J7  O65   O  OH1   0  -0.637   6.1046   0.6390   0.6886
 5J7  C67   C  CR16  0  -0.348   3.9544  -0.1014   1.5024
 5J7  C68   C  CR16  0  -0.323   2.9986  -1.1002   1.5507
 5J7  H011  H  HCR6  0   0.268   0.5690   1.7740   2.0674
 5J7  H04   H  HOH1  0   0.475  -0.3718   4.6415   3.8548
 5J7  H07   H  HOH1  0   0.483   0.2977   7.0266   1.8529
 5J7  H10   H  HOH1  0   0.485   1.6136   6.4211  -1.0116
 5J7  H111  H  HCR6  0   0.278   1.8782   4.1313  -1.2940
 5J7  H161  H  HCR6  0   0.289   5.0864   1.8151  -2.1954
 5J7  H19   H  HOH1  0   0.481   6.6865   0.8168  -3.5010
 5J7  H201  H  HCR6  0   0.274   4.8654  -2.1545  -3.8578
 5J7  H23   H  HOH1  0   0.477   1.6543  -2.6034  -2.4186
 5J7  H291  H  HCH1  0   0.266  -1.5428  -0.8225  -0.9809
 5J7  H311  H  HCH1  0   0.239  -1.1227   2.8570  -0.7550
 5J7  H322  H  HCH3  0   0.230  -3.0694   2.7660  -3.1133
 5J7  H321  H  HCH3  0   0.234  -2.3485   4.2167  -2.4068
 5J7  H323  H  HCH3  0   0.246  -1.3252   3.0471  -3.2209
 5J7  H331  H  HCH1  0   0.221  -4.0881   2.1535  -0.8300
 5J7  H35   H  HOH1  0   0.459  -3.8939   4.3317  -0.5608
 5J7  H361  H  HCH1  0   0.228  -2.0129   2.0893   1.3974
 5J7  H38   H  HOH1  0   0.449  -4.2057   2.6140   2.0310
 5J7  H391  H  HCH1  0   0.269  -2.3118  -0.3110   1.4002
 5J7  H411  H  HCH1  0   0.196  -4.2948  -1.3070   1.7090
 5J7  H431  H  HCH1  0   0.221  -5.5490  -1.9897  -0.9961
 5J7  H45   H  HOH1  0   0.455  -6.3835  -0.0744   0.0045
 5J7  H461  H  HCH1  0   0.218  -6.1547  -3.0125   1.8124
 5J7  H48   H  HOH1  0   0.458  -7.9417  -3.1487   0.4203
 5J7  H491  H  HCH1  0   0.218  -4.8354  -4.4752  -0.5081
 5J7  H51   H  HOH1  0   0.456  -6.0342  -5.7748   0.9976
 5J7  H521  H  HCH1  0   0.236  -3.6907  -3.4452   2.1274
 5J7  H531  H  HCH2  0   0.252  -2.5540  -5.5145   1.4227
 5J7  H532  H  HCH2  0   0.240  -2.3311  -4.8700  -0.2131
 5J7  H571  H  H     0   0.264   0.5342  -2.3038   1.6089
 5J7  H581  H  H     0   0.261   2.5070  -4.2839   0.3528
 5J7  H601  H  HCR6  0   0.265   4.5860  -3.4277  -0.3310
 5J7  H63   H  HOH1  0   0.469   7.0204  -0.9145  -0.6154
 5J7  H66   H  HOH1  0   0.483   5.8442   1.4635   1.1141
 5J7  H671  H  HCR6  0   0.277   3.7831   0.8359   2.0198
 5J7  H681  H  HCR6  0   0.257   2.0898  -0.9223   2.1094

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
 5J7  O47  C46   single    1.407  0.020  1.407
 5J7  O50  C49   single    1.404  0.020  1.404
 5J7  C46  C49   single    1.530  0.020  1.530
 5J7  C46  C43   single    1.528  0.020  1.528
 5J7  C49  C52   single    1.526  0.020  1.526
 5J7  C43  O44   single    1.405  0.020  1.405
 5J7  C43  C41   single    1.523  0.020  1.523
 5J7  C52  C53   single    1.514  0.020  1.514
 5J7  C52  O42   single    1.408  0.020  1.408
 5J7  C53  O54   single    1.424  0.020  1.424
 5J7  C41  O42   single    1.402  0.020  1.402
 5J7  C41  O40   single    1.379  0.020  1.379
 5J7  O40  C39   single    1.418  0.020  1.418
 5J7  C32  C31   single    1.513  0.020  1.513
 5J7  O56  C55   double    1.211  0.020  1.211
 5J7  O34  C33   single    1.409  0.020  1.409
 5J7  C33  C31   single    1.531  0.020  1.531
 5J7  C33  C36   single    1.522  0.020  1.522
 5J7  O37  C36   single    1.403  0.020  1.403
 5J7  C31  O30   single    1.429  0.020  1.429
 5J7  O54  C55   single    1.330  0.020  1.330
 5J7  O30  C29   single    1.381  0.020  1.381
 5J7  C55  C57   single    1.465  0.020  1.465
 5J7  C36  C39   single    1.520  0.020  1.520
 5J7  C39  C29   single    1.529  0.020  1.529
 5J7  C29  O28   single    1.423  0.020  1.423
 5J7  C57  C58   double    1.338  0.020  1.338
 5J7  C58  C59   single    1.455  0.020  1.455
 5J7  O03  C02   single    1.347  0.020  1.347
 5J7  O28  C27   single    1.354  0.020  1.354
 5J7  O26  C25   double    1.240  0.020  1.240
 5J7  C01  C02   aromatic  1.387  0.020  1.387
 5J7  C01  C12   aromatic  1.390  0.020  1.390
 5J7  C59  C60   aromatic  1.399  0.020  1.399
 5J7  C59  C68   aromatic  1.395  0.020  1.395
 5J7  C02  C05   aromatic  1.394  0.020  1.394
 5J7  C27  C25   single    1.451  0.020  1.451
 5J7  C27  C13   double    1.356  0.020  1.356
 5J7  C25  C24   single    1.441  0.020  1.441
 5J7  C60  C61   aromatic  1.382  0.020  1.382
 5J7  O22  C21   single    1.330  0.020  1.330
 5J7  C68  C67   aromatic  1.383  0.020  1.383
 5J7  C13  C12   single    1.466  0.020  1.466
 5J7  C13  O14   single    1.345  0.020  1.345
 5J7  C12  C11   aromatic  1.395  0.020  1.395
 5J7  C05  O06   single    1.350  0.020  1.350
 5J7  C05  C08   aromatic  1.395  0.020  1.395
 5J7  C24  C21   aromatic  1.417  0.020  1.417
 5J7  C24  C15   aromatic  1.392  0.020  1.392
 5J7  C61  O62   single    1.348  0.020  1.348
 5J7  C61  C64   aromatic  1.401  0.020  1.401
 5J7  C21  C20   aromatic  1.380  0.020  1.380
 5J7  C67  C64   aromatic  1.388  0.020  1.388
 5J7  C11  C08   aromatic  1.385  0.020  1.385
 5J7  O14  C15   single    1.345  0.020  1.345
 5J7  C08  O09   single    1.350  0.020  1.350
 5J7  C64  O65   single    1.347  0.020  1.347
 5J7  C15  C16   aromatic  1.384  0.020  1.384
 5J7  C20  C17   aromatic  1.398  0.020  1.398
 5J7  C16  C17   aromatic  1.390  0.020  1.390
 5J7  C17  O18   single    1.338  0.020  1.338
 5J7  C01  H011  single    0.930  0.020  1.080
 5J7  O03  H04   single    0.850  0.020  0.980
 5J7  O06  H07   single    0.850  0.020  0.980
 5J7  O09  H10   single    0.850  0.020  0.980
 5J7  C11  H111  single    0.930  0.020  1.080
 5J7  C16  H161  single    0.930  0.020  1.080
 5J7  O18  H19   single    0.850  0.020  0.980
 5J7  C20  H201  single    0.930  0.020  1.080
 5J7  O22  H23   single    0.850  0.020  0.980
 5J7  C29  H291  single    0.970  0.020  1.090
 5J7  C31  H311  single    0.970  0.020  1.090
 5J7  C32  H322  single    0.970  0.020  1.090
 5J7  C32  H321  single    0.970  0.020  1.090
 5J7  C32  H323  single    0.970  0.020  1.090
 5J7  C33  H331  single    0.970  0.020  1.090
 5J7  O34  H35   single    0.850  0.020  0.980
 5J7  C36  H361  single    0.970  0.020  1.090
 5J7  O37  H38   single    0.850  0.020  0.980
 5J7  C39  H391  single    0.970  0.020  1.090
 5J7  C41  H411  single    0.970  0.020  1.090
 5J7  C43  H431  single    0.970  0.020  1.090
 5J7  O44  H45   single    0.850  0.020  0.980
 5J7  C46  H461  single    0.970  0.020  1.090
 5J7  O47  H48   single    0.850  0.020  0.980
 5J7  C49  H491  single    0.970  0.020  1.090
 5J7  O50  H51   single    0.850  0.020  0.980
 5J7  C52  H521  single    0.970  0.020  1.090
 5J7  C53  H531  single    0.970  0.020  1.090
 5J7  C53  H532  single    0.970  0.020  1.090
 5J7  C57  H571  single    0.930  0.020  1.080
 5J7  C58  H581  single    0.930  0.020  1.080
 5J7  C60  H601  single    0.930  0.020  1.080
 5J7  O62  H63   single    0.850  0.020  0.980
 5J7  O65  H66   single    0.850  0.020  0.980
 5J7  C67  H671  single    0.930  0.020  1.080
 5J7  C68  H681  single    0.930  0.020  1.080

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
 5J7  H011  C01  C12   121.37  3.000
 5J7  H011  C01  C02   118.69  3.000
 5J7  C12   C01  C02   119.94  3.000
 5J7  C05   C02  O03   121.23  3.000
 5J7  C05   C02  C01   120.21  3.000
 5J7  O03   C02  C01   118.56  3.000
 5J7  H04   O03  C02   110.80  3.000
 5J7  C08   C05  O06   123.03  3.000
 5J7  C08   C05  C02   119.54  3.000
 5J7  O06   C05  C02   117.42  3.000
 5J7  H07   O06  C05   111.20  3.000
 5J7  C11   C08  O09   123.86  3.000
 5J7  O09   C08  C05   115.69  3.000
 5J7  C11   C08  C05   120.46  3.000
 5J7  H10   O09  C08   110.93  3.000
 5J7  H111  C11  C12   120.97  3.000
 5J7  H111  C11  C08   119.35  3.000
 5J7  C12   C11  C08   119.64  3.000
 5J7  C13   C12  C11   118.90  3.000
 5J7  C11   C12  C01   120.19  3.000
 5J7  C13   C12  C01   120.91  3.000
 5J7  C27   C13  O14   122.00  3.000
 5J7  O14   C13  C12   112.14  3.000
 5J7  C27   C13  C12   125.86  3.000
 5J7  C15   O14  C13   121.86  3.000
 5J7  C24   C15  C16   122.76  3.000
 5J7  C16   C15  O14   117.20  3.000
 5J7  C24   C15  O14   120.04  3.000
 5J7  H161  C16  C17   121.69  3.000
 5J7  H161  C16  C15   120.61  3.000
 5J7  C17   C16  C15   117.70  3.000
 5J7  C20   C17  O18   116.72  3.000
 5J7  O18   C17  C16   121.67  3.000
 5J7  C20   C17  C16   121.61  3.000
 5J7  H19   O18  C17   110.69  3.000
 5J7  H201  C20  C21   120.26  3.000
 5J7  H201  C20  C17   120.03  3.000
 5J7  C21   C20  C17   119.70  3.000
 5J7  C24   C21  O22   120.29  3.000
 5J7  C24   C21  C20   120.13  3.000
 5J7  O22   C21  C20   119.58  3.000
 5J7  H23   O22  C21   107.27  3.000
 5J7  C25   C24  C21   121.36  3.000
 5J7  C21   C24  C15   118.09  3.000
 5J7  C25   C24  C15   120.54  3.000
 5J7  C27   C25  O26   122.53  3.000
 5J7  C27   C25  C24   115.44  3.000
 5J7  O26   C25  C24   122.03  3.000
 5J7  O28   C27  C25   120.66  3.000
 5J7  C25   C27  C13   120.09  3.000
 5J7  O28   C27  C13   119.13  3.000
 5J7  C29   O28  C27   119.13  3.000
 5J7  H291  C29  C39   109.39  3.000
 5J7  H291  C29  O30   106.26  3.000
 5J7  C39   C29  O30   113.40  3.000
 5J7  H291  C29  O28   109.91  3.000
 5J7  C39   C29  O28   105.43  3.000
 5J7  O30   C29  O28   112.45  3.000
 5J7  C31   O30  C29   117.42  3.000
 5J7  H311  C31  C33   107.65  3.000
 5J7  H311  C31  C32   108.90  3.000
 5J7  C33   C31  C32   113.09  3.000
 5J7  H311  C31  O30   110.32  3.000
 5J7  C33   C31  O30   110.19  3.000
 5J7  C32   C31  O30   106.69  3.000
 5J7  H323  C32  H321  107.20  3.000
 5J7  H323  C32  H322  108.43  3.000
 5J7  H321  C32  H322  108.25  3.000
 5J7  H323  C32  C31   110.73  3.000
 5J7  H321  C32  C31   110.67  3.000
 5J7  H322  C32  C31   111.40  3.000
 5J7  H331  C33  C36   109.27  3.000
 5J7  H331  C33  O34   110.85  3.000
 5J7  C36   C33  O34   107.28  3.000
 5J7  H331  C33  C31   109.29  3.000
 5J7  C36   C33  C31   109.14  3.000
 5J7  O34   C33  C31   110.97  3.000
 5J7  H35   O34  C33   108.88  3.000
 5J7  H361  C36  C39   107.37  3.000
 5J7  H361  C36  O37   110.91  3.000
 5J7  C39   C36  O37   108.11  3.000
 5J7  H361  C36  C33   107.57  3.000
 5J7  C39   C36  C33   109.88  3.000
 5J7  O37   C36  C33   112.87  3.000
 5J7  H38   O37  C36   107.77  3.000
 5J7  H391  C39  O40   110.40  3.000
 5J7  H391  C39  C36   109.66  3.000
 5J7  O40   C39  C36   109.42  3.000
 5J7  H391  C39  C29   108.44  3.000
 5J7  C36   C39  C29   111.36  3.000
 5J7  O40   C39  C29   107.54  3.000
 5J7  C41   O40  C39   114.60  3.000
 5J7  H411  C41  C43   109.60  3.000
 5J7  H411  C41  O42   109.56  3.000
 5J7  C43   C41  O42   109.23  3.000
 5J7  H411  C41  O40   110.80  3.000
 5J7  O42   C41  O40   108.01  3.000
 5J7  C43   C41  O40   109.61  3.000
 5J7  C52   O42  C41   112.52  3.000
 5J7  H431  C43  C46   108.94  3.000
 5J7  H431  C43  O44   111.68  3.000
 5J7  C46   C43  O44   107.61  3.000
 5J7  H431  C43  C41   108.05  3.000
 5J7  O44   C43  C41   111.95  3.000
 5J7  C46   C43  C41   108.53  3.000
 5J7  H45   O44  C43   108.45  3.000
 5J7  H461  C46  C49   107.48  3.000
 5J7  H461  C46  O47   110.71  3.000
 5J7  C49   C46  O47   107.24  3.000
 5J7  H461  C46  C43   107.73  3.000
 5J7  C49   C46  C43   111.58  3.000
 5J7  O47   C46  C43   112.03  3.000
 5J7  H48   O47  C46   108.75  3.000
 5J7  H491  C49  C52   108.34  3.000
 5J7  H491  C49  O50   111.22  3.000
 5J7  C52   C49  O50   108.07  3.000
 5J7  H491  C49  C46   108.39  3.000
 5J7  C52   C49  C46   109.04  3.000
 5J7  O50   C49  C46   111.71  3.000
 5J7  H51   O50  C49   108.46  3.000
 5J7  H521  C52  C53   108.67  3.000
 5J7  H521  C52  C49   108.57  3.000
 5J7  C53   C52  C49   113.54  3.000
 5J7  H521  C52  O42   110.34  3.000
 5J7  C53   C52  O42   107.22  3.000
 5J7  C49   C52  O42   108.50  3.000
 5J7  H532  C53  H531  108.42  3.000
 5J7  H532  C53  O54   110.61  3.000
 5J7  H531  C53  O54   110.90  3.000
 5J7  H532  C53  C52   110.76  3.000
 5J7  H531  C53  C52   110.68  3.000
 5J7  O54   C53  C52   105.48  3.000
 5J7  C55   O54  C53   119.44  3.000
 5J7  C57   C55  O56   126.36  3.000
 5J7  C57   C55  O54   110.21  3.000
 5J7  O56   C55  O54   123.41  3.000
 5J7  H571  C57  C58   121.65  3.000
 5J7  H571  C57  C55   116.51  3.000
 5J7  C58   C57  C55   121.42  3.000
 5J7  H581  C58  C59   115.72  3.000
 5J7  H581  C58  C57   118.51  3.000
 5J7  C59   C58  C57   125.66  3.000
 5J7  C68   C59  C60   118.56  3.000
 5J7  C68   C59  C58   122.88  3.000
 5J7  C60   C59  C58   118.42  3.000
 5J7  H601  C60  C61   118.70  3.000
 5J7  H601  C60  C59   119.92  3.000
 5J7  C61   C60  C59   121.35  3.000
 5J7  C64   C61  O62   121.43  3.000
 5J7  C64   C61  C60   119.32  3.000
 5J7  O62   C61  C60   119.25  3.000
 5J7  H63   O62  C61   110.47  3.000
 5J7  C67   C64  O65   124.01  3.000
 5J7  O65   C64  C61   116.24  3.000
 5J7  C67   C64  C61   119.75  3.000
 5J7  H66   O65  C64   111.07  3.000
 5J7  H671  C67  C68   119.90  3.000
 5J7  H671  C67  C64   119.62  3.000
 5J7  C68   C67  C64   120.48  3.000
 5J7  H681  C68  C67   118.68  3.000
 5J7  H681  C68  C59   120.80  3.000
 5J7  C67   C68  C59   120.52  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
 5J7  CONST_01  C08   C05  C02  C01     0.00   0.0  0
 5J7  CONST_02  C08   C11  C12  C01     0.00   0.0  0
 5J7  CONST_03  C11   C12  C01  C02     0.00   0.0  0
 5J7  CONST_04  C11   C08  C05  C02     0.00   0.0  0
 5J7  CONST_05  C12   C01  C02  C05     0.00   0.0  0
 5J7  CONST_06  C12   C11  C08  C05     0.00   0.0  0
 5J7  CONST_07  C20   C21  C24  C15     0.00   0.0  0
 5J7  CONST_08  C20   C17  C16  C15     0.00   0.0  0
 5J7  CONST_09  C21   C24  C15  C16     0.00   0.0  0
 5J7  CONST_10  C21   C20  C17  C16     0.00   0.0  0
 5J7  CONST_11  C24   C21  C20  C17     0.00   0.0  0
 5J7  CONST_12  C24   C15  C16  C17     0.00   0.0  0
 5J7  CONST_13  C64   C61  C60  C59     0.00   0.0  0
 5J7  CONST_14  C64   C67  C68  C59     0.00   0.0  0
 5J7  CONST_15  C67   C68  C59  C60     0.00   0.0  0
 5J7  CONST_16  C67   C64  C61  C60     0.00   0.0  0
 5J7  CONST_17  C68   C59  C60  C61     0.00   0.0  0
 5J7  CONST_18  C68   C67  C64  C61     0.00   0.0  0
 5J7  CONST_19  C13   C12  C01  C02   180.00   0.0  0
 5J7  CONST_20  C13   C12  C11  C08   180.00   0.0  0
 5J7  CONST_21  O06   C05  C02  C01   180.00   0.0  0
 5J7  CONST_22  O09   C08  C05  C02   180.00   0.0  0
 5J7  CONST_23  C12   C01  C02  O03   180.00   0.0  0
 5J7  CONST_24  C08   C05  C02  O03   180.00   0.0  0
 5J7  CONST_25  C11   C08  C05  O06   180.00   0.0  0
 5J7  CONST_26  C12   C11  C08  O09   180.00   0.0  0
 5J7  CONST_27  O22   C21  C24  C15   180.00   0.0  0
 5J7  CONST_28  O18   C17  C16  C15   180.00   0.0  0
 5J7  CONST_29  O22   C21  C20  C17   180.00   0.0  0
 5J7  CONST_30  C21   C20  C17  O18   180.00   0.0  0
 5J7  CONST_31  C25   C24  C21  O22     0.00   0.0  0
 5J7  CONST_32  C61   C60  C59  C58   180.00   0.0  0
 5J7  CONST_33  C67   C68  C59  C58   180.00   0.0  0
 5J7  CONST_34  O62   C61  C60  C59   180.00   0.0  0
 5J7  CONST_35  O65   C64  C61  C60   180.00   0.0  0
 5J7  CONST_36  C67   C64  C61  O62   180.00   0.0  0
 5J7  CONST_37  C68   C67  C64  O65   180.00   0.0  0
 5J7  CONST_38  H111  C11  C12  C01   180.00   0.0  0
 5J7  CONST_39  H011  C01  C02  C05   180.00   0.0  0
 5J7  CONST_40  H161  C16  C15  O14     0.00   0.0  0
 5J7  CONST_41  H201  C20  C17  C16   180.00   0.0  0
 5J7  CONST_42  H671  C67  C68  C59   180.00   0.0  0
 5J7  CONST_43  H681  C68  C59  C60   180.00   0.0  0
 5J7  CONST_44  H601  C60  C61  C64   180.00   0.0  0
 5J7  Var_01    C27   C13  C12  C01    44.72  30.0  2
 5J7  Var_02    C25   C27  C13  C12   179.05  30.0  1
 5J7  Var_03    C24   C25  C27  C13     1.65  30.0  1
 5J7  Var_04    C24   C15  O14  C13     1.50  30.0  1
 5J7  Var_05    C27   C25  C24  C15    -1.50  30.0  1
 5J7  Var_06    C60   C59  C58  C57  -166.19  30.0  2
 5J7  Var_07    C59   C58  C57  C55   171.31   0.0  2
 5J7  Var_08    O56   C55  O54  C53   -11.55  30.0  3
 5J7  Var_09    C58   C57  C55  O54  -175.27  30.0  2
 5J7  Var_10    H531  C53  O54  C55    78.05  30.0  2

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
 5J7  chir_01  C29  O30  C39  O28  positiv
 5J7  chir_02  C31  O30  C32  C33  negativ
 5J7  chir_03  C33  O34  C31  C36  negativ
 5J7  chir_04  C36  O37  C39  C33  negativ
 5J7  chir_05  C39  O40  C36  C29  positiv
 5J7  chir_06  C41  O40  O42  C43  positiv
 5J7  chir_07  C43  O44  C41  C46  negativ
 5J7  chir_08  C46  O47  C43  C49  positiv
 5J7  chir_09  C49  O50  C46  C52  negativ
 5J7  chir_10  C52  O42  C49  C53  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
 5J7  plan-1  C01   0.020
 5J7  plan-1  C02   0.020
 5J7  plan-1  O03   0.020
 5J7  plan-1  C05   0.020
 5J7  plan-1  O06   0.020
 5J7  plan-1  C08   0.020
 5J7  plan-1  O09   0.020
 5J7  plan-1  C11   0.020
 5J7  plan-1  C12   0.020
 5J7  plan-1  C13   0.020
 5J7  plan-1  H011  0.020
 5J7  plan-1  H111  0.020
 5J7  plan-2  O14   0.020
 5J7  plan-2  C15   0.020
 5J7  plan-2  C16   0.020
 5J7  plan-2  C17   0.020
 5J7  plan-2  O18   0.020
 5J7  plan-2  C20   0.020
 5J7  plan-2  C21   0.020
 5J7  plan-2  O22   0.020
 5J7  plan-2  C24   0.020
 5J7  plan-2  C25   0.020
 5J7  plan-2  H161  0.020
 5J7  plan-2  H201  0.020
 5J7  plan-3  C58   0.020
 5J7  plan-3  C59   0.020
 5J7  plan-3  C60   0.020
 5J7  plan-3  C61   0.020
 5J7  plan-3  O62   0.020
 5J7  plan-3  C64   0.020
 5J7  plan-3  O65   0.020
 5J7  plan-3  C67   0.020
 5J7  plan-3  C68   0.020
 5J7  plan-3  H601  0.020
 5J7  plan-3  H671  0.020
 5J7  plan-3  H681  0.020
 5J7  plan-4  C24   0.020
 5J7  plan-4  C25   0.020
 5J7  plan-4  O26   0.020
 5J7  plan-4  C27   0.020
 5J7  plan-5  O54   0.020
 5J7  plan-5  C55   0.020
 5J7  plan-5  O56   0.020
 5J7  plan-5  C57   0.020
 5J7  plan-6  C55   0.020
 5J7  plan-6  C57   0.020
 5J7  plan-6  C58   0.020
 5J7  plan-6  C59   0.020
 5J7  plan-6  H571  0.020
 5J7  plan-6  H581  0.020

