# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version 1.18.1-3865-
#   - file written: Sun Jun 14 13:40:07 2020
#   Inital geometry file: a 235 line input string
#   Ligand name: N,N'-(butane-1,4-diyl)bis(N-{3-[(2,3-dihydroxybenzene-1-carbonyl)amino]propyl}-2,3-dihydroxybenzamide)
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: Oc1cccc(C(=O)NCCCN(CCCCN(CCCNC(=O)c2cccc(O)c2O)C(=O)c3cccc(O)c3O)C(=O)c4cccc(O)c4O)c1O
#
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
 7K9  7K9  N,N'-(butane-1,4-diyl)bis(N-{3-[(2,3-dihydroxybenzene-1-carbonyl)amino]propyl}-2,3-dihydroxybenzamide)  ligand  96  54  .  2021-08-05  2021-08-05  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as GRAND
;

data_comp_7K9
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
 7K9  C29  C  CH2   0  -0.301   -3.2315   1.7777   2.2658
 7K9  C30  C  CH2   0  -0.490   -4.0267   1.5817   0.9788
 7K9  C31  C  CH2   0  -0.242   -5.5165   1.5164   1.2731
 7K9  N32  N  NH1   0  -0.666   -6.2562   1.3060   0.0438
 7K9  C33  C  C     0   0.638   -7.5340   0.9347   0.0181
 7K9  O53  O  O     0  -0.548   -8.1616   0.7308   1.0717
 7K9  C40  C  CR6   0  -0.175   -8.2018   0.7644  -1.2967
 7K9  C41  C  CR16  0  -0.330   -7.5445   0.9217  -2.5248
 7K9  C42  C  CR16  0  -0.259   -8.2278   0.7605  -3.7100
 7K9  C43  C  CR16  0  -0.344   -9.5832   0.4337  -3.7017
 7K9  C44  C  CR6   0   0.307  -10.2515   0.2667  -2.5060
 7K9  O51  O  OH1   0  -0.634  -11.5608  -0.0534  -2.5124
 7K9  C45  C  CR6   0   0.253   -9.5620   0.4286  -1.2907
 7K9  O50  O  OH1   0  -0.649  -10.2739   0.2415  -0.1751
 7K9  H1   H  HCH2  0   0.255   -3.4217   0.9470   2.9481
 7K9  H4   H  HCH2  0   0.250   -3.8228   2.4043   0.2893
 7K9  H6   H  HCH2  0   0.247   -5.7260   0.6972   1.9630
 7K9  H8   H  HNH1  0   0.418   -5.7902   1.5407  -0.8167
 7K9  H13  H  HOH1  0   0.483   -9.6377   0.3723   0.5799
 7K9  N1   N  NT    0  -0.442   -1.7938   1.8477   2.0603
 7K9  C2   C  C     0   0.536   -1.2549   3.0161   1.6628
 7K9  C3   C  CR6   0  -0.182    0.2330   3.0571   1.4617
 7K9  C4   C  CH2   0  -0.303   -1.0230   0.6243   2.2146
 7K9  C5   C  CH2   0  -0.437   -1.0973  -0.3177   1.0158
 7K9  C6   C  CH2   0  -0.438   -0.0108  -1.3802   1.0778
 7K9  C7   C  CH2   0  -0.305   -0.0386  -2.2839  -0.1509
 7K9  N2   N  NT    0  -0.434    1.0757  -3.2176  -0.2212
 7K9  C9   C  C     0   0.534    1.0331  -4.3323   0.5295
 7K9  C10  C  CR6   0  -0.210    2.1899  -5.2829   0.4314
 7K9  C11  C  CH2   0  -0.305    2.1863  -2.8601  -1.0856
 7K9  C12  C  CH2   0  -0.451    2.9956  -1.6712  -0.5782
 7K9  C13  C  CH2   0  -0.283    4.2517  -1.4628  -1.4151
 7K9  N3   N  NH1   0  -0.658    5.0071  -0.3258  -0.9360
 7K9  C15  C  C     0   0.643    5.1671   0.8180  -1.6025
 7K9  C16  C  CR6   0  -0.179    5.8330   1.9465  -0.9044
 7K9  C1   C  CR16  0  -0.288    1.0847   3.3310   2.5270
 7K9  C8   C  CR16  0  -0.251    2.4488   3.4368   2.2994
 7K9  C14  C  CR16  0  -0.343    2.9674   3.2886   1.0223
 7K9  C17  C  CR6   0   0.327    2.1190   3.0281  -0.0477
 7K9  C18  C  CR6   0   0.206    0.7430   2.9104   0.1804
 7K9  C19  C  CR16  0  -0.331    6.3481   1.8599   0.3962
 7K9  C20  C  CR16  0  -0.262    6.9070   2.9627   1.0043
 7K9  C21  C  CR16  0  -0.347    6.9651   4.1823   0.3312
 7K9  C22  C  CR6   0   0.301    6.4725   4.2910  -0.9532
 7K9  C23  C  CR6   0   0.267    5.9057   3.1685  -1.5843
 7K9  O1   O  O     0  -0.487   -1.9145   4.0309   1.4892
 7K9  O3   O  O     0  -0.547    4.7776   0.9500  -2.7745
 7K9  O2   O  O     0  -0.491    0.0865  -4.6087   1.2547
 7K9  C24  C  CR16  0  -0.279    2.1348  -6.3615  -0.4484
 7K9  C25  C  CR16  0  -0.265    3.1731  -7.2753  -0.4865
 7K9  C26  C  CR16  0  -0.374    4.2658  -7.1231   0.3598
 7K9  C27  C  CR6   0   0.268    4.3198  -6.0588   1.2448
 7K9  C28  C  CR6   0   0.308    3.2699  -5.1319   1.2875
 7K9  O4   O  OH1   0  -0.651   -0.1064   2.7234  -0.8783
 7K9  O5   O  OH1   0  -0.615    2.6475   2.9043  -1.2757
 7K9  O6   O  OH1   0  -0.651    5.4599   3.3499  -2.8287
 7K9  O7   O  OH1   0  -0.634    6.5400   5.4747  -1.5951
 7K9  H12  H  HCH2  0   0.264    0.0181   0.8833   2.4017
 7K9  H14  H  HCH2  0   0.260   -1.3763   0.1151   3.1134
 7K9  H15  H  HCH2  0   0.245   -2.0825  -0.7883   0.9584
 7K9  H16  H  HCH2  0   0.203   -0.9870   0.2672   0.0976
 7K9  H17  H  HCH2  0   0.229    0.9631  -0.8894   1.1514
 7K9  H18  H  HCH2  0   0.244   -0.1233  -1.9849   1.9801
 7K9  H19  H  HCH2  0   0.257   -0.9783  -2.8381  -0.1815
 7K9  H20  H  HCH2  0   0.247   -0.0070  -1.6775  -1.0590
 7K9  H21  H  HCH2  0   0.266    2.8394  -3.7234  -1.2045
 7K9  H22  H  HCH2  0   0.257    1.7884  -2.6352  -2.0791
 7K9  H23  H  HCH2  0   0.232    2.3970  -0.7568  -0.6108
 7K9  H24  H  HCH2  0   0.243    3.2724  -1.8426   0.4646
 7K9  H25  H  HCH2  0   0.253    4.8836  -2.3531  -1.3703
 7K9  H26  H  HCH2  0   0.258    3.9992  -1.2987  -2.4607
 7K9  H27  H  HNH1  0   0.415    5.3221  -0.3810   0.0179
 7K9  H28  H  HCR6  0   0.261    0.6853   3.4487   3.5262
 7K9  H29  H  HCR6  0   0.259    3.1176   3.6460   3.1239
 7K9  H30  H  HCR6  0   0.273    4.0315   3.3791   0.8437
 7K9  H31  H  HCR6  0   0.252    6.3200   0.9331   0.9539
 7K9  H32  H  HCR6  0   0.261    7.3004   2.8854   2.0084
 7K9  H33  H  HCR6  0   0.270    7.3997   5.0527   0.8072
 7K9  H34  H  HCR6  0   0.258    1.2850  -6.4718  -1.1100
 7K9  H35  H  HCR6  0   0.260    3.1397  -8.1111  -1.1718
 7K9  H36  H  HCR6  0   0.277    5.0815  -7.8365   0.3305
 7K9  H39  H  HOH1  0   0.475   -0.0743   1.8129  -1.1946
 7K9  H40  H  HOH1  0   0.467    1.9514   2.8601  -1.9426
 7K9  H41  H  HOH1  0   0.482    5.0853   2.4696  -3.1096
 7K9  H42  H  HOH1  0   0.473    6.1692   5.3927  -2.4823
 7K9  O8   O  OH1   0  -0.624    3.2783  -4.0832   2.1361
 7K9  H38  H  HOH1  0   0.477    4.0993  -4.0615   2.6424
 7K9  O9   O  OH1   0  -0.643    5.3400  -5.8344   2.1020
 7K9  H2   H  HCH2  0   0.256   -3.5645   2.6847   2.7725
 7K9  H3   H  HCH2  0   0.248   -3.7166   0.6581   0.4865
 7K9  H9   H  HCH2  0   0.244   -5.8466   2.4397   1.7589
 7K9  H5   H  HCR6  0   0.251   -6.4904   1.1609  -2.5705
 7K9  H7   H  HCR6  0   0.262   -7.7130   0.8838  -4.6527
 7K9  H10  H  HCR6  0   0.272  -10.1214   0.3014  -4.6322
 7K9  H11  H  HOH1  0   0.474  -11.8792  -0.1704  -1.6089
 7K9  H37  H  HOH1  0   0.483    6.0224  -6.5083   2.0088

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
 7K9  O53  C33  double    1.243  0.020  1.243
 7K9  C31  C30  single    1.520  0.020  1.520
 7K9  C31  N32  single    1.450  0.020  1.450
 7K9  C30  C29  single    1.526  0.020  1.526
 7K9  C33  N32  single    1.331  0.020  1.331
 7K9  C33  C40  single    1.484  0.020  1.484
 7K9  C40  C41  aromatic  1.402  0.020  1.402
 7K9  C40  C45  aromatic  1.401  0.020  1.401
 7K9  C41  C42  aromatic  1.377  0.020  1.377
 7K9  O50  C45  single    1.337  0.020  1.337
 7K9  C45  C44  aromatic  1.407  0.020  1.407
 7K9  C42  C43  aromatic  1.394  0.020  1.394
 7K9  C44  C43  aromatic  1.380  0.020  1.380
 7K9  C44  O51  single    1.348  0.020  1.348
 7K9  C29  H1   single    0.970  0.020  1.090
 7K9  C30  H4   single    0.970  0.020  1.090
 7K9  C31  H6   single    0.970  0.020  1.090
 7K9  N32  H8   single    0.860  0.020  1.020
 7K9  O50  H13  single    0.850  0.020  0.980
 7K9  C29  N1   single    1.454  0.020  1.454
 7K9  N1   C2   single    1.347  0.020  1.347
 7K9  C2   C3   single    1.502  0.020  1.502
 7K9  N1   C4   single    1.454  0.020  1.454
 7K9  C4   C5   single    1.526  0.020  1.526
 7K9  C5   C6   single    1.521  0.020  1.521
 7K9  C6   C7   single    1.525  0.020  1.525
 7K9  C7   N2   single    1.455  0.020  1.455
 7K9  N2   C9   single    1.345  0.020  1.345
 7K9  C9   C10  single    1.500  0.020  1.500
 7K9  N2   C11  single    1.452  0.020  1.452
 7K9  C11  C12  single    1.525  0.020  1.525
 7K9  C12  C13  single    1.524  0.020  1.524
 7K9  C13  N3   single    1.447  0.020  1.447
 7K9  N3   C15  single    1.333  0.020  1.333
 7K9  C15  C16  single    1.485  0.020  1.485
 7K9  C3   C1   aromatic  1.391  0.020  1.391
 7K9  C1   C8   aromatic  1.387  0.020  1.387
 7K9  C8   C14  aromatic  1.386  0.020  1.386
 7K9  C14  C17  aromatic  1.390  0.020  1.390
 7K9  C17  C18  aromatic  1.400  0.020  1.400
 7K9  C18  C3   aromatic  1.387  0.020  1.387
 7K9  C16  C19  aromatic  1.402  0.020  1.402
 7K9  C19  C20  aromatic  1.378  0.020  1.378
 7K9  C20  C21  aromatic  1.394  0.020  1.394
 7K9  C21  C22  aromatic  1.380  0.020  1.380
 7K9  C22  C23  aromatic  1.407  0.020  1.407
 7K9  C23  C16  aromatic  1.400  0.020  1.400
 7K9  C2   O1   double    1.223  0.020  1.223
 7K9  C15  O3   double    1.242  0.020  1.242
 7K9  C9   O2   double    1.224  0.020  1.224
 7K9  C10  C24  aromatic  1.393  0.020  1.393
 7K9  C24  C25  aromatic  1.384  0.020  1.384
 7K9  C25  C26  aromatic  1.390  0.020  1.390
 7K9  C26  C27  aromatic  1.385  0.020  1.385
 7K9  C27  C28  aromatic  1.401  0.020  1.401
 7K9  C28  C10  aromatic  1.386  0.020  1.386
 7K9  C18  O4   single    1.370  0.020  1.370
 7K9  C17  O5   single    1.343  0.020  1.343
 7K9  C23  O6   single    1.334  0.020  1.334
 7K9  C22  O7   single    1.348  0.020  1.348
 7K9  C4   H12  single    0.970  0.020  1.090
 7K9  C4   H14  single    0.970  0.020  1.090
 7K9  C5   H15  single    0.970  0.020  1.090
 7K9  C5   H16  single    0.970  0.020  1.090
 7K9  C6   H17  single    0.970  0.020  1.090
 7K9  C6   H18  single    0.970  0.020  1.090
 7K9  C7   H19  single    0.970  0.020  1.090
 7K9  C7   H20  single    0.970  0.020  1.090
 7K9  C11  H21  single    0.970  0.020  1.090
 7K9  C11  H22  single    0.970  0.020  1.090
 7K9  C12  H23  single    0.970  0.020  1.090
 7K9  C12  H24  single    0.970  0.020  1.090
 7K9  C13  H25  single    0.970  0.020  1.090
 7K9  C13  H26  single    0.970  0.020  1.090
 7K9  N3   H27  single    0.860  0.020  1.020
 7K9  C1   H28  single    0.930  0.020  1.080
 7K9  C8   H29  single    0.930  0.020  1.080
 7K9  C14  H30  single    0.930  0.020  1.080
 7K9  C19  H31  single    0.930  0.020  1.080
 7K9  C20  H32  single    0.930  0.020  1.080
 7K9  C21  H33  single    0.930  0.020  1.080
 7K9  C24  H34  single    0.930  0.020  1.080
 7K9  C25  H35  single    0.930  0.020  1.080
 7K9  C26  H36  single    0.930  0.020  1.080
 7K9  O4   H39  single    0.850  0.020  0.980
 7K9  O5   H40  single    0.850  0.020  0.980
 7K9  O6   H41  single    0.850  0.020  0.980
 7K9  O7   H42  single    0.850  0.020  0.980
 7K9  C28  O8   single    1.349  0.020  1.349
 7K9  O8   H38  single    0.850  0.020  0.980
 7K9  C27  O9   single    1.351  0.020  1.351
 7K9  C29  H2   single    0.970  0.020  1.090
 7K9  C30  H3   single    0.970  0.020  1.090
 7K9  C31  H9   single    0.970  0.020  1.090
 7K9  C41  H5   single    0.930  0.020  1.080
 7K9  C42  H7   single    0.930  0.020  1.080
 7K9  C43  H10  single    0.930  0.020  1.080
 7K9  O51  H11  single    0.850  0.020  0.980
 7K9  O9   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
 7K9  H2   C29  N1   109.11  3.000
 7K9  H2   C29  H1   106.81  3.000
 7K9  N1   C29  H1   107.29  3.000
 7K9  H2   C29  C30  109.85  3.000
 7K9  N1   C29  C30  113.72  3.000
 7K9  H1   C29  C30  109.80  3.000
 7K9  H3   C30  H4   107.42  3.000
 7K9  H3   C30  C31  109.23  3.000
 7K9  H4   C30  C31  109.72  3.000
 7K9  H3   C30  C29  109.94  3.000
 7K9  H4   C30  C29  109.78  3.000
 7K9  C31  C30  C29  110.67  3.000
 7K9  H9   C31  H6   107.14  3.000
 7K9  H9   C31  N32  110.18  3.000
 7K9  H6   C31  N32  109.22  3.000
 7K9  H9   C31  C30  110.20  3.000
 7K9  H6   C31  C30  110.05  3.000
 7K9  N32  C31  C30  110.00  3.000
 7K9  H8   N32  C33  119.54  3.000
 7K9  H8   N32  C31  117.06  3.000
 7K9  C33  N32  C31  123.13  3.000
 7K9  C40  C33  O53  120.31  3.000
 7K9  C40  C33  N32  118.75  3.000
 7K9  O53  C33  N32  120.94  3.000
 7K9  C45  C40  C41  119.07  3.000
 7K9  C45  C40  C33  117.41  3.000
 7K9  C41  C40  C33  123.52  3.000
 7K9  H5   C41  C42  118.22  3.000
 7K9  H5   C41  C40  121.24  3.000
 7K9  C42  C41  C40  120.54  3.000
 7K9  H7   C42  C43  119.65  3.000
 7K9  H7   C42  C41  120.05  3.000
 7K9  C43  C42  C41  120.30  3.000
 7K9  H10  C43  C44  119.28  3.000
 7K9  H10  C43  C42  120.44  3.000
 7K9  C44  C43  C42  120.28  3.000
 7K9  C45  C44  O51  120.50  3.000
 7K9  O51  C44  C43  119.67  3.000
 7K9  C45  C44  C43  119.82  3.000
 7K9  H11  O51  C44  110.17  3.000
 7K9  O50  C45  C44  116.35  3.000
 7K9  C44  C45  C40  119.98  3.000
 7K9  O50  C45  C40  123.66  3.000
 7K9  H13  O50  C45  105.91  3.000
 7K9  C4   N1   C2   123.30  3.000
 7K9  C4   N1   C29  117.95  3.000
 7K9  C2   N1   C29  118.63  3.000
 7K9  O1   C2   C3   119.52  3.000
 7K9  O1   C2   N1   123.10  3.000
 7K9  C3   C2   N1   117.36  3.000
 7K9  C18  C3   C1   120.21  3.000
 7K9  C18  C3   C2   119.02  3.000
 7K9  C1   C3   C2   120.62  3.000
 7K9  H14  C4   H12  106.19  3.000
 7K9  H14  C4   C5   110.06  3.000
 7K9  H12  C4   C5   109.16  3.000
 7K9  H14  C4   N1   107.95  3.000
 7K9  H12  C4   N1   108.96  3.000
 7K9  C5   C4   N1   114.21  3.000
 7K9  H16  C5   H15  106.07  3.000
 7K9  H16  C5   C6   109.61  3.000
 7K9  H15  C5   C6   110.19  3.000
 7K9  H16  C5   C4   108.92  3.000
 7K9  H15  C5   C4   110.53  3.000
 7K9  C6   C5   C4   111.37  3.000
 7K9  H18  C6   H17  106.54  3.000
 7K9  H18  C6   C7   109.61  3.000
 7K9  H17  C6   C7   109.66  3.000
 7K9  H18  C6   C5   110.30  3.000
 7K9  H17  C6   C5   109.00  3.000
 7K9  C7   C6   C5   111.59  3.000
 7K9  H20  C7   H19  106.47  3.000
 7K9  H20  C7   N2   107.08  3.000
 7K9  H19  C7   N2   109.39  3.000
 7K9  H20  C7   C6   109.89  3.000
 7K9  H19  C7   C6   109.83  3.000
 7K9  N2   C7   C6   113.89  3.000
 7K9  C11  N2   C9   124.10  3.000
 7K9  C11  N2   C7   117.15  3.000
 7K9  C9   N2   C7   118.73  3.000
 7K9  O2   C9   C10  119.46  3.000
 7K9  O2   C9   N2   122.85  3.000
 7K9  C10  C9   N2   117.67  3.000
 7K9  C28  C10  C24  120.34  3.000
 7K9  C28  C10  C9   119.42  3.000
 7K9  C24  C10  C9   120.09  3.000
 7K9  H22  C11  H21  106.39  3.000
 7K9  H22  C11  C12  109.57  3.000
 7K9  H21  C11  C12  109.64  3.000
 7K9  H22  C11  N2   108.25  3.000
 7K9  H21  C11  N2   109.17  3.000
 7K9  C12  C11  N2   113.56  3.000
 7K9  H24  C12  H23  107.36  3.000
 7K9  H24  C12  C13  109.68  3.000
 7K9  H23  C12  C13  108.70  3.000
 7K9  H24  C12  C11  109.25  3.000
 7K9  H23  C12  C11  110.58  3.000
 7K9  C13  C12  C11  111.19  3.000
 7K9  H26  C13  H25  107.25  3.000
 7K9  H26  C13  N3   108.72  3.000
 7K9  H25  C13  N3   108.96  3.000
 7K9  H26  C13  C12  110.92  3.000
 7K9  H25  C13  C12  110.05  3.000
 7K9  N3   C13  C12  110.86  3.000
 7K9  H27  N3   C15  118.91  3.000
 7K9  H27  N3   C13  115.74  3.000
 7K9  C15  N3   C13  124.84  3.000
 7K9  O3   C15  C16  120.23  3.000
 7K9  O3   C15  N3   121.68  3.000
 7K9  C16  C15  N3   118.09  3.000
 7K9  C23  C16  C19  119.04  3.000
 7K9  C23  C16  C15  117.28  3.000
 7K9  C19  C16  C15  123.65  3.000
 7K9  H28  C1   C8   120.40  3.000
 7K9  H28  C1   C3   120.16  3.000
 7K9  C8   C1   C3   119.44  3.000
 7K9  H29  C8   C14  119.43  3.000
 7K9  H29  C8   C1   119.84  3.000
 7K9  C14  C8   C1   120.73  3.000
 7K9  H30  C14  C17  119.24  3.000
 7K9  H30  C14  C8   120.71  3.000
 7K9  C17  C14  C8   120.05  3.000
 7K9  O5   C17  C18  121.88  3.000
 7K9  O5   C17  C14  118.76  3.000
 7K9  C18  C17  C14  119.36  3.000
 7K9  O4   C18  C17  119.67  3.000
 7K9  O4   C18  C3   120.02  3.000
 7K9  C17  C18  C3   120.21  3.000
 7K9  H31  C19  C20  117.94  3.000
 7K9  H31  C19  C16  121.45  3.000
 7K9  C20  C19  C16  120.61  3.000
 7K9  H32  C20  C21  119.71  3.000
 7K9  H32  C20  C19  120.02  3.000
 7K9  C21  C20  C19  120.27  3.000
 7K9  H33  C21  C22  119.28  3.000
 7K9  H33  C21  C20  120.50  3.000
 7K9  C22  C21  C20  120.22  3.000
 7K9  O7   C22  C23  120.47  3.000
 7K9  O7   C22  C21  119.63  3.000
 7K9  C23  C22  C21  119.90  3.000
 7K9  O6   C23  C22  116.39  3.000
 7K9  O6   C23  C16  123.65  3.000
 7K9  C22  C23  C16  119.96  3.000
 7K9  H34  C24  C25  120.32  3.000
 7K9  H34  C24  C10  119.73  3.000
 7K9  C25  C24  C10  119.94  3.000
 7K9  H35  C25  C26  119.64  3.000
 7K9  H35  C25  C24  120.32  3.000
 7K9  C26  C25  C24  120.04  3.000
 7K9  H36  C26  C27  119.58  3.000
 7K9  H36  C26  C25  120.19  3.000
 7K9  C27  C26  C25  120.24  3.000
 7K9  O9   C27  C28  115.88  3.000
 7K9  O9   C27  C26  124.22  3.000
 7K9  C28  C27  C26  119.90  3.000
 7K9  O8   C28  C27  121.92  3.000
 7K9  O8   C28  C10  118.55  3.000
 7K9  C27  C28  C10  119.53  3.000
 7K9  H39  O4   C18  111.20  3.000
 7K9  H40  O5   C17  110.63  3.000
 7K9  H41  O6   C23  105.56  3.000
 7K9  H42  O7   C22  110.11  3.000
 7K9  H38  O8   C28  110.67  3.000
 7K9  H37  O9   C27  110.93  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
 7K9  CONST_01  C43  C42  C41  C40     0.00   0.0  0
 7K9  CONST_02  C43  C44  C45  C40     0.00   0.0  0
 7K9  CONST_03  C44  C45  C40  C41     0.00   0.0  0
 7K9  CONST_04  C44  C43  C42  C41     0.00   0.0  0
 7K9  CONST_05  C45  C40  C41  C42     0.00   0.0  0
 7K9  CONST_06  C45  C44  C43  C42     0.00   0.0  0
 7K9  CONST_07  C14  C8   C1   C3      0.00   0.0  0
 7K9  CONST_08  C14  C17  C18  C3      0.00   0.0  0
 7K9  CONST_09  C26  C25  C24  C10     0.00   0.0  0
 7K9  CONST_10  C26  C27  C28  C10     0.00   0.0  0
 7K9  CONST_11  C21  C20  C19  C16     0.00   0.0  0
 7K9  CONST_12  C21  C22  C23  C16     0.00   0.0  0
 7K9  CONST_13  C17  C18  C3   C1      0.00   0.0  0
 7K9  CONST_14  C17  C14  C8   C1      0.00   0.0  0
 7K9  CONST_15  C18  C3   C1   C8      0.00   0.0  0
 7K9  CONST_16  C18  C17  C14  C8      0.00   0.0  0
 7K9  CONST_17  C22  C23  C16  C19     0.00   0.0  0
 7K9  CONST_18  C22  C21  C20  C19     0.00   0.0  0
 7K9  CONST_19  C23  C16  C19  C20     0.00   0.0  0
 7K9  CONST_20  C23  C22  C21  C20     0.00   0.0  0
 7K9  CONST_21  C27  C28  C10  C24     0.00   0.0  0
 7K9  CONST_22  C27  C26  C25  C24     0.00   0.0  0
 7K9  CONST_23  C28  C10  C24  C25     0.00   0.0  0
 7K9  CONST_24  C28  C27  C26  C25     0.00   0.0  0
 7K9  CONST_25  C42  C41  C40  C33   180.00   0.0  0
 7K9  CONST_26  C44  C45  C40  C33   180.00   0.0  0
 7K9  CONST_27  O51  C44  C45  C40   180.00   0.0  0
 7K9  CONST_28  O50  C45  C40  C41   180.00   0.0  0
 7K9  CONST_29  O51  C44  C43  C42   180.00   0.0  0
 7K9  CONST_30  O50  C45  C44  C43   180.00   0.0  0
 7K9  CONST_31  C8   C1   C3   C2    180.00   0.0  0
 7K9  CONST_32  C17  C18  C3   C2    180.00   0.0  0
 7K9  CONST_33  O5   C17  C18  C3    180.00   0.0  0
 7K9  CONST_34  C25  C24  C10  C9    180.00   0.0  0
 7K9  CONST_35  C27  C28  C10  C9    180.00   0.0  0
 7K9  CONST_36  O9   C27  C28  C10   180.00   0.0  0
 7K9  CONST_37  C20  C19  C16  C15   180.00   0.0  0
 7K9  CONST_38  C22  C23  C16  C15   180.00   0.0  0
 7K9  CONST_39  O7   C22  C23  C16   180.00   0.0  0
 7K9  CONST_40  O4   C18  C3   C1    180.00   0.0  0
 7K9  CONST_41  O5   C17  C14  C8    180.00   0.0  0
 7K9  CONST_42  O4   C18  C17  C14   180.00   0.0  0
 7K9  CONST_43  O6   C23  C16  C19   180.00   0.0  0
 7K9  CONST_44  O7   C22  C21  C20   180.00   0.0  0
 7K9  CONST_45  O6   C23  C22  C21   180.00   0.0  0
 7K9  CONST_46  O8   C28  C10  C24   180.00   0.0  0
 7K9  CONST_47  O9   C27  C26  C25   180.00   0.0  0
 7K9  CONST_48  O8   C28  C27  C26   180.00   0.0  0
 7K9  CONST_49  H7   C42  C41  C40   180.00   0.0  0
 7K9  CONST_50  H10  C43  C42  C41   180.00   0.0  0
 7K9  CONST_51  H5   C41  C42  C43   180.00   0.0  0
 7K9  CONST_52  H29  C8   C1   C3    180.00   0.0  0
 7K9  CONST_53  H35  C25  C24  C10   180.00   0.0  0
 7K9  CONST_54  H32  C20  C19  C16   180.00   0.0  0
 7K9  CONST_55  H30  C14  C8   C1    180.00   0.0  0
 7K9  CONST_56  H28  C1   C8   C14   180.00   0.0  0
 7K9  CONST_57  H33  C21  C20  C19   180.00   0.0  0
 7K9  CONST_58  H31  C19  C20  C21   180.00   0.0  0
 7K9  CONST_59  H36  C26  C25  C24   180.00   0.0  0
 7K9  CONST_60  H34  C24  C25  C26   180.00   0.0  0
 7K9  CONST_61  C3   C2   N1   C29   180.00   0.0  0
 7K9  CONST_62  C40  C33  N32  C31   180.00   0.0  0
 7K9  CONST_63  C4   N1   C2   C3      0.00   0.0  0
 7K9  CONST_64  C10  C9   N2   C7    180.00   0.0  0
 7K9  CONST_65  C11  N2   C9   C10     0.00   0.0  0
 7K9  CONST_66  C16  C15  N3   C13   180.00   0.0  0
 7K9  CONST_67  H8   N32  C33  C40     0.00   0.0  0
 7K9  CONST_68  H27  N3   C15  C16     0.00   0.0  0
 7K9  CONST_69  O1   C2   N1   C29     0.00   0.0  0
 7K9  CONST_70  O53  C33  N32  C31     0.00   0.0  0
 7K9  CONST_71  O1   C2   N1   C4    180.00   0.0  0
 7K9  CONST_72  O2   C9   N2   C7      0.00   0.0  0
 7K9  CONST_73  O2   C9   N2   C11   180.00   0.0  0
 7K9  CONST_74  O3   C15  N3   C13     0.00   0.0  0
 7K9  Var_01    C41  C40  C33  N32     2.65  30.0  2
 7K9  Var_02    C1   C3   C2   N1    -86.68  30.0  2
 7K9  Var_03    C24  C10  C9   N2    -94.32  30.0  2
 7K9  Var_04    C19  C16  C15  N3      2.57  30.0  2
 7K9  Var_05    N32  C31  C30  C29  -178.98  30.0  1
 7K9  Var_06    C5   C4   N1   C29    78.62  30.0  3
 7K9  Var_07    C33  N32  C31  C30   165.64  30.0  3
 7K9  Var_08    C2   N1   C29  C30    81.29  30.0  3
 7K9  Var_09    N1   C29  C30  C31   179.92  30.0  3
 7K9  Var_10    C6   C5   C4   N1    165.23  30.0  3
 7K9  Var_11    C7   C6   C5   C4   -177.30  30.0  3
 7K9  Var_12    N2   C7   C6   C5    173.13  30.0  3
 7K9  Var_13    C9   N2   C7   C6     79.03  30.0  3
 7K9  Var_14    C12  C11  N2   C7     69.00  30.0  3
 7K9  Var_15    C13  C12  C11  N2    172.17  30.0  3
 7K9  Var_16    N3   C13  C12  C11   179.44  30.0  3
 7K9  Var_17    C15  N3   C13  C12  -112.01  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
 7K9  plan-1  C33  0.020
 7K9  plan-1  C40  0.020
 7K9  plan-1  C41  0.020
 7K9  plan-1  C42  0.020
 7K9  plan-1  C43  0.020
 7K9  plan-1  C44  0.020
 7K9  plan-1  O51  0.020
 7K9  plan-1  C45  0.020
 7K9  plan-1  O50  0.020
 7K9  plan-1  H5   0.020
 7K9  plan-1  H7   0.020
 7K9  plan-1  H10  0.020
 7K9  plan-2  C2   0.020
 7K9  plan-2  C3   0.020
 7K9  plan-2  C1   0.020
 7K9  plan-2  C8   0.020
 7K9  plan-2  C14  0.020
 7K9  plan-2  C17  0.020
 7K9  plan-2  C18  0.020
 7K9  plan-2  O4   0.020
 7K9  plan-2  O5   0.020
 7K9  plan-2  H28  0.020
 7K9  plan-2  H29  0.020
 7K9  plan-2  H30  0.020
 7K9  plan-3  C9   0.020
 7K9  plan-3  C10  0.020
 7K9  plan-3  C24  0.020
 7K9  plan-3  C25  0.020
 7K9  plan-3  C26  0.020
 7K9  plan-3  C27  0.020
 7K9  plan-3  C28  0.020
 7K9  plan-3  H34  0.020
 7K9  plan-3  H35  0.020
 7K9  plan-3  H36  0.020
 7K9  plan-3  O8   0.020
 7K9  plan-3  O9   0.020
 7K9  plan-4  C15  0.020
 7K9  plan-4  C16  0.020
 7K9  plan-4  C19  0.020
 7K9  plan-4  C20  0.020
 7K9  plan-4  C21  0.020
 7K9  plan-4  C22  0.020
 7K9  plan-4  C23  0.020
 7K9  plan-4  O6   0.020
 7K9  plan-4  O7   0.020
 7K9  plan-4  H31  0.020
 7K9  plan-4  H32  0.020
 7K9  plan-4  H33  0.020
 7K9  plan-5  C31  0.020
 7K9  plan-5  N32  0.020
 7K9  plan-5  C33  0.020
 7K9  plan-5  O53  0.020
 7K9  plan-5  C40  0.020
 7K9  plan-5  H8   0.020
 7K9  plan-6  C29  0.020
 7K9  plan-6  N1   0.020
 7K9  plan-6  C2   0.020
 7K9  plan-6  C3   0.020
 7K9  plan-6  C4   0.020
 7K9  plan-6  O1   0.020
 7K9  plan-7  C7   0.020
 7K9  plan-7  N2   0.020
 7K9  plan-7  C9   0.020
 7K9  plan-7  C10  0.020
 7K9  plan-7  C11  0.020
 7K9  plan-7  O2   0.020
 7K9  plan-8  C13  0.020
 7K9  plan-8  N3   0.020
 7K9  plan-8  C15  0.020
 7K9  plan-8  C16  0.020
 7K9  plan-8  O3   0.020
 7K9  plan-8  H27  0.020

