# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version 1.18.1-3865-
#   - file written: Wed Jun 10 14:31:50 2020
#   Inital geometry file: a 223 line input string
#   Ligand name: [(3~{Z},5~{S},6~{S},7~{S},8~{R},9~{S},11~{Z},13~{S},14~{S},15~{S},16~{Z},18~{S})-19-[(2~{S},3~{R},4~{S},5~{R})-3,5-dimethyl-4-oxidanyl-6-oxidanylidene-oxan-2-yl]-5,7,9,11,13,15-hexamethyl-8,14,18-tris(oxidanyl)nonadeca-1,3,11,16-tetraen-6-yl] carbamate
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: C[C@@H](CC(\C)=C/[C@H](C)[C@@H](O)[C@@H](C)\C=C/[C@@H](O)C[C@@H]1OC(=O)[C@H](C)[C@@H](O)[C@H]1C)[C@@H](O)[C@H](C)[C@@H](OC(N)=O)[C@@H](C)\C=C/C=C
#
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
 7AK  7AK  '[(3~{Z},5~{S},6~{S},7~{S},8~{R},9~{S},11~{Z},13~{S},14~{S},15~{S},16~{Z},18~{S})-19-[(2~{S},3~{R},4~{S},5~{R})-3,5-dimethyl-4-oxidanyl-6-oxidanylidene-oxan-2-yl]-5,7,9,11,13,15-hexamethyl-8,14,18-tris(oxidanyl)nonadeca-1,3,11,16-tetraen-6-yl] carbamate'  ligand  97  42  .  2021-08-05  2021-08-05  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_7AK
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
 7AK  C4    C  CH1   0  -0.328  -7.7945  -0.5304   1.6989
 7AK  C14   C  C     0   0.104   0.7919   0.0577   1.0192
 7AK  C5    C  CH1   0   0.081  -7.0554  -0.3033   0.3843
 7AK  C6    C  CH2   0  -0.483  -6.3062  -1.5365  -0.0938
 7AK  C11   C  CH1   0   0.087  -2.0179  -0.7718  -0.6580
 7AK  C7    C  CH1   0  -0.039  -5.7771  -1.4158  -1.5263
 7AK  C8    C  C1    0  -0.248  -4.7639  -2.4879  -1.7974
 7AK  C9    C  C1    0  -0.156  -3.4591  -2.3085  -1.9841
 7AK  C10   C  CH1   0  -0.370  -2.7042  -1.0091  -2.0177
 7AK  C12   C  CH1   0  -0.347  -1.1085   0.4726  -0.6144
 7AK  C13   C  C1    0  -0.227  -0.4133   0.5470   0.7177
 7AK  C3    C  CH1   0   0.060  -8.0823   0.8031   2.3707
 7AK  C26   C  CH3   0  -0.660  -9.0668  -1.3392   1.4679
 7AK  O3    O  OH1   0  -0.670  -8.9035   1.5518   1.5029
 7AK  C2    C  CH1   0  -0.442  -6.7778   1.5414   2.6461
 7AK  C25   C  CH3   0  -0.672  -5.9399   0.8933   3.7540
 7AK  C1    C  C     0   0.577  -5.9363   1.6612   1.4017
 7AK  O1    O  O     0  -0.446  -5.0954   2.5153   1.2615
 7AK  O5    O  O2    0  -0.461  -6.0649   0.7523   0.4437
 7AK  O7    O  OH1   0  -0.664  -6.8336  -1.4337  -2.4704
 7AK  C27   C  CH3   0  -0.678  -1.6993  -1.0381  -3.1696
 7AK  O11   O  OH1   0  -0.661  -2.9611  -0.7496   0.3923
 7AK  C28   C  CH3   0  -0.694  -1.8643   1.7716  -0.8947
 7AK  C29   C  CH3   0  -0.718   1.3507   0.1912   2.4079
 7AK  C15   C  CH2   0  -0.488   1.6742  -0.6732   0.0427
 7AK  C16   C  CH1   0  -0.280   2.8952   0.1493  -0.4031
 7AK  C30   C  CH3   0  -0.681   2.4784   1.3803  -1.2028
 7AK  C17   C  CH1   0   0.090   3.8860  -0.7506  -1.1610
 7AK  O17   O  OH1   0  -0.668   3.2724  -1.3498  -2.2871
 7AK  C18   C  CH1   0  -0.323   5.2039  -0.0569  -1.5631
 7AK  C31   C  CH3   0  -0.664   6.1114  -1.0114  -2.3384
 7AK  C19   C  CH1   0   0.056   5.9084   0.5793  -0.3594
 7AK  O19   O  O2    0  -0.488   6.2346  -0.4674   0.5600
 7AK  C33   C  C     0   0.730   5.9997  -0.2995   1.8676
 7AK  O33   O  O     0  -0.515   5.3549   0.6134   2.3432
 7AK  N33   N  NH2   0  -0.828   6.5298  -1.3119   2.5756
 7AK  C20   C  CH1   0  -0.332   7.2037   1.3341  -0.7004
 7AK  C32   C  CH3   0  -0.673   6.9401   2.4553  -1.7060
 7AK  C21   C  C1    0  -0.186   7.7976   1.9086   0.5518
 7AK  C22   C  C1    0  -0.257   8.8317   1.4259   1.2494
 7AK  C23   C  C1    0  -0.196   9.5903   0.2223   0.9450
 7AK  C24   C  C2    0  -0.542  10.6098  -0.2092   1.6905
 7AK  H4    H  HCH1  0   0.261  -7.1514  -1.1054   2.3735
 7AK  H5    H  HCH1  0   0.248  -7.7730   0.0119  -0.3786
 7AK  H62   H  HCH2  0   0.251  -5.4794  -1.7338   0.5933
 7AK  H61   H  HCH2  0   0.250  -6.9646  -2.4087  -0.0345
 7AK  H11   H  HCH1  0   0.231  -1.3813  -1.6412  -0.4549
 7AK  H7    H  HCH1  0   0.235  -5.3125  -0.4361  -1.6512
 7AK  H8    H  H     0   0.242  -5.1500  -3.5059  -1.8009
 7AK  H9    H  H     0   0.237  -2.8442  -3.1947  -2.1279
 7AK  H10   H  HCH1  0   0.245  -3.4043  -0.1849  -2.1966
 7AK  H12   H  HCH1  0   0.243  -0.3564   0.3526  -1.3969
 7AK  H1    H  H     0   0.214  -0.9689   1.0460   1.5086
 7AK  H3    H  HCH1  0   0.237  -8.5848   0.6188   3.3306
 7AK  H262  H  HCH3  0   0.233  -9.7335  -0.8512   0.7573
 7AK  H261  H  HCH3  0   0.238  -8.8472  -2.3375   1.0914
 7AK  H263  H  HCH3  0   0.240  -9.6076  -1.4619   2.4071
 7AK  HO3   H  HOH1  0   0.456  -9.1460   2.3745   1.9397
 7AK  H2    H  HCH1  0   0.290  -7.0092   2.5608   2.9695
 7AK  H252  H  HCH3  0   0.235  -5.5503  -0.0848   3.4715
 7AK  H251  H  HCH3  0   0.255  -5.0917   1.5237   4.0160
 7AK  H253  H  HCH3  0   0.252  -6.5486   0.7643   4.6490
 7AK  HO7   H  HOH1  0   0.442  -7.2779  -2.2869  -2.4143
 7AK  H272  H  HCH3  0   0.225  -0.8924  -1.7469  -2.9684
 7AK  H273  H  HCH3  0   0.244  -2.1855  -1.3466  -4.0956
 7AK  H271  H  HCH3  0   0.238  -1.2515  -0.0614  -3.3506
 7AK  HO11  H  HOH1  0   0.434  -3.5845  -0.0329   0.2353
 7AK  H282  H  HCH3  0   0.244  -1.1812   2.6209  -0.8657
 7AK  H281  H  HCH3  0   0.237  -2.3352   1.7681  -1.8785
 7AK  H283  H  HCH3  0   0.216  -2.6432   1.9666  -0.1534
 7AK  H293  H  HCH3  0   0.234   2.3342   0.6670   2.4065
 7AK  H291  H  HCH3  0   0.235   0.6968   0.7757   3.0549
 7AK  H292  H  HCH3  0   0.230   1.4890  -0.7919   2.8662
 7AK  H152  H  HCH2  0   0.234   2.0336  -1.5873   0.5307
 7AK  H151  H  HCH2  0   0.230   1.1163  -1.0015  -0.8354
 7AK  H16   H  HCH1  0   0.242   3.3967   0.4924   0.5051
 7AK  H302  H  HCH3  0   0.212   1.9930   1.1111  -2.1443
 7AK  H303  H  HCH3  0   0.246   1.7635   1.9817  -0.6405
 7AK  H301  H  HCH3  0   0.233   3.3262   2.0253  -1.4419
 7AK  H17   H  HCH1  0   0.223   4.1329  -1.5915  -0.5034
 7AK  HO17  H  HOH1  0   0.440   3.0759  -0.6640  -2.9340
 7AK  H18   H  HCH1  0   0.242   4.9455   0.7713  -2.2336
 7AK  H313  H  HCH3  0   0.224   6.4074  -1.8715  -1.7356
 7AK  H311  H  HCH3  0   0.238   5.6075  -1.3870  -3.2263
 7AK  H312  H  HCH3  0   0.232   7.0200  -0.5129  -2.6763
 7AK  H19   H  HCH1  0   0.252   5.2313   1.2876   0.1247
 7AK  H332  H  HNH2  0   0.401   7.1870  -1.9489   2.1597
 7AK  H331  H  HNH2  0   0.404   6.5030  -1.2668   3.5795
 7AK  H20   H  HCH1  0   0.253   7.9076   0.6305  -1.1502
 7AK  H333  H  HCH3  0   0.246   7.8446   3.0419  -1.8671
 7AK  H322  H  HCH3  0   0.240   6.6248   2.0698  -2.6756
 7AK  H321  H  HCH3  0   0.227   6.1646   3.1347  -1.3449
 7AK  H21   H  H     0   0.241   7.3188   2.8129   0.9177
 7AK  H22   H  H     0   0.239   9.1446   1.9677   2.1376
 7AK  H23   H  H     0   0.246   9.3055  -0.3493   0.0686
 7AK  H242  H  H     0   0.240  10.9304   0.3243   2.5777
 7AK  H241  H  H     0   0.243  11.1528  -1.1102   1.4397

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
 7AK  C27  C10   single  1.529  0.020  1.529
 7AK  O11  C11   single  1.412  0.020  1.412
 7AK  O7   C7    single  1.417  0.020  1.417
 7AK  C10  C9    single  1.503  0.020  1.503
 7AK  C10  C11   single  1.542  0.020  1.542
 7AK  C9   C8    double  1.330  0.020  1.330
 7AK  C11  C12   single  1.542  0.020  1.542
 7AK  C8   C7    single  1.500  0.020  1.500
 7AK  C7   C6    single  1.532  0.020  1.532
 7AK  C12  C28   single  1.529  0.020  1.529
 7AK  C12  C13   single  1.504  0.020  1.504
 7AK  C6   C5    single  1.520  0.020  1.520
 7AK  C24  C23   double  1.335  0.020  1.335
 7AK  O5   C5    single  1.449  0.020  1.449
 7AK  O5   C1    single  1.327  0.020  1.327
 7AK  C5   C4    single  1.525  0.020  1.525
 7AK  C13  C14   double  1.335  0.020  1.335
 7AK  C22  C23   single  1.455  0.020  1.455
 7AK  C22  C21   double  1.338  0.020  1.338
 7AK  O1   C1    double  1.207  0.020  1.207
 7AK  C1   C2    single  1.507  0.020  1.507
 7AK  O3   C3    single  1.410  0.020  1.410
 7AK  C21  C20   single  1.500  0.020  1.500
 7AK  C14  C15   single  1.505  0.020  1.505
 7AK  C14  C29   single  1.503  0.020  1.503
 7AK  C4   C26   single  1.525  0.020  1.525
 7AK  C4   C3    single  1.521  0.020  1.521
 7AK  C15  C16   single  1.538  0.020  1.538
 7AK  C3   C2    single  1.524  0.020  1.524
 7AK  C2   C25   single  1.533  0.020  1.533
 7AK  C32  C20   single  1.529  0.020  1.529
 7AK  C20  C19   single  1.537  0.020  1.537
 7AK  O19  C19   single  1.431  0.020  1.431
 7AK  O19  C33   single  1.339  0.020  1.339
 7AK  N33  C33   single  1.344  0.020  1.344
 7AK  C16  C17   single  1.538  0.020  1.538
 7AK  C16  C30   single  1.526  0.020  1.526
 7AK  C19  C18   single  1.533  0.020  1.533
 7AK  C18  C17   single  1.543  0.020  1.543
 7AK  C18  C31   single  1.528  0.020  1.528
 7AK  C33  O33   double  1.215  0.020  1.215
 7AK  C17  O17   single  1.415  0.020  1.415
 7AK  C4   H4    single  0.970  0.020  1.090
 7AK  C5   H5    single  0.970  0.020  1.090
 7AK  C6   H62   single  0.970  0.020  1.090
 7AK  C6   H61   single  0.970  0.020  1.090
 7AK  C11  H11   single  0.970  0.020  1.090
 7AK  C7   H7    single  0.970  0.020  1.090
 7AK  C8   H8    single  0.930  0.020  1.080
 7AK  C9   H9    single  0.930  0.020  1.080
 7AK  C10  H10   single  0.970  0.020  1.090
 7AK  C12  H12   single  0.970  0.020  1.090
 7AK  C13  H1    single  0.930  0.020  1.080
 7AK  C3   H3    single  0.970  0.020  1.090
 7AK  C26  H262  single  0.970  0.020  1.090
 7AK  C26  H261  single  0.970  0.020  1.090
 7AK  C26  H263  single  0.970  0.020  1.090
 7AK  O3   HO3   single  0.850  0.020  0.980
 7AK  C2   H2    single  0.970  0.020  1.090
 7AK  C25  H252  single  0.970  0.020  1.090
 7AK  C25  H251  single  0.970  0.020  1.090
 7AK  C25  H253  single  0.970  0.020  1.090
 7AK  O7   HO7   single  0.850  0.020  0.980
 7AK  C27  H272  single  0.970  0.020  1.090
 7AK  C27  H273  single  0.970  0.020  1.090
 7AK  C27  H271  single  0.970  0.020  1.090
 7AK  O11  HO11  single  0.850  0.020  0.980
 7AK  C28  H282  single  0.970  0.020  1.090
 7AK  C28  H281  single  0.970  0.020  1.090
 7AK  C28  H283  single  0.970  0.020  1.090
 7AK  C29  H293  single  0.970  0.020  1.090
 7AK  C29  H291  single  0.970  0.020  1.090
 7AK  C29  H292  single  0.970  0.020  1.090
 7AK  C15  H152  single  0.970  0.020  1.090
 7AK  C15  H151  single  0.970  0.020  1.090
 7AK  C16  H16   single  0.970  0.020  1.090
 7AK  C30  H302  single  0.970  0.020  1.090
 7AK  C30  H303  single  0.970  0.020  1.090
 7AK  C30  H301  single  0.970  0.020  1.090
 7AK  C17  H17   single  0.970  0.020  1.090
 7AK  O17  HO17  single  0.850  0.020  0.980
 7AK  C18  H18   single  0.970  0.020  1.090
 7AK  C31  H313  single  0.970  0.020  1.090
 7AK  C31  H311  single  0.970  0.020  1.090
 7AK  C31  H312  single  0.970  0.020  1.090
 7AK  C19  H19   single  0.970  0.020  1.090
 7AK  N33  H332  single  0.860  0.020  1.020
 7AK  N33  H331  single  0.860  0.020  1.020
 7AK  C20  H20   single  0.970  0.020  1.090
 7AK  C32  H333  single  0.970  0.020  1.090
 7AK  C32  H322  single  0.970  0.020  1.090
 7AK  C32  H321  single  0.970  0.020  1.090
 7AK  C21  H21   single  0.930  0.020  1.080
 7AK  C22  H22   single  0.930  0.020  1.080
 7AK  C23  H23   single  0.930  0.020  1.080
 7AK  C24  H242  single  0.930  0.020  1.080
 7AK  C24  H241  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
 7AK  H4    C4   C26   107.74  3.000
 7AK  H4    C4   C3    107.43  3.000
 7AK  C26   C4   C3    111.96  3.000
 7AK  H4    C4   C5    108.94  3.000
 7AK  C3    C4   C5    109.99  3.000
 7AK  C26   C4   C5    110.65  3.000
 7AK  C15   C14  C29   115.12  3.000
 7AK  C29   C14  C13   120.78  3.000
 7AK  C15   C14  C13   124.09  3.000
 7AK  H5    C5   O5    105.50  3.000
 7AK  H5    C5   C6    109.74  3.000
 7AK  O5    C5   C6    105.49  3.000
 7AK  H5    C5   C4    109.04  3.000
 7AK  O5    C5   C4    113.86  3.000
 7AK  C6    C5   C4    112.90  3.000
 7AK  H61   C6   H62   106.09  3.000
 7AK  H61   C6   C7    108.73  3.000
 7AK  H62   C6   C7    109.93  3.000
 7AK  H61   C6   C5    109.45  3.000
 7AK  H62   C6   C5    108.76  3.000
 7AK  C7    C6   C5    113.61  3.000
 7AK  H11   C11  O11   105.22  3.000
 7AK  H11   C11  C12   106.99  3.000
 7AK  O11   C11  C12   111.12  3.000
 7AK  H11   C11  C10   107.45  3.000
 7AK  C12   C11  C10   114.32  3.000
 7AK  O11   C11  C10   111.17  3.000
 7AK  H7    C7   O7    104.62  3.000
 7AK  H7    C7   C8    109.47  3.000
 7AK  O7    C7   C8    111.98  3.000
 7AK  H7    C7   C6    108.95  3.000
 7AK  C8    C7   C6    110.25  3.000
 7AK  O7    C7   C6    111.38  3.000
 7AK  H8    C8   C9    118.26  3.000
 7AK  H8    C8   C7    115.42  3.000
 7AK  C9    C8   C7    126.27  3.000
 7AK  H9    C9   C10   114.67  3.000
 7AK  H9    C9   C8    117.58  3.000
 7AK  C10   C9   C8    127.76  3.000
 7AK  H10   C10  C27   108.13  3.000
 7AK  H10   C10  C9    109.45  3.000
 7AK  C27   C10  C9    109.30  3.000
 7AK  H10   C10  C11   108.22  3.000
 7AK  C9    C10  C11   109.69  3.000
 7AK  C27   C10  C11   112.02  3.000
 7AK  H12   C12  C28   107.60  3.000
 7AK  H12   C12  C13   108.77  3.000
 7AK  C28   C12  C13   110.41  3.000
 7AK  H12   C12  C11   107.29  3.000
 7AK  C13   C12  C11   109.73  3.000
 7AK  C28   C12  C11   112.89  3.000
 7AK  H1    C13  C12   115.49  3.000
 7AK  H1    C13  C14   117.71  3.000
 7AK  C12   C13  C14   126.79  3.000
 7AK  H3    C3   C2    108.35  3.000
 7AK  H3    C3   O3    111.11  3.000
 7AK  C2    C3   O3    110.64  3.000
 7AK  H3    C3   C4    108.99  3.000
 7AK  C2    C3   C4    110.04  3.000
 7AK  O3    C3   C4    107.70  3.000
 7AK  H263  C26  H261  107.12  3.000
 7AK  H263  C26  H262  107.97  3.000
 7AK  H261  C26  H262  107.96  3.000
 7AK  H263  C26  C4    110.05  3.000
 7AK  H261  C26  C4    111.72  3.000
 7AK  H262  C26  C4    111.82  3.000
 7AK  HO3   O3   C3    108.74  3.000
 7AK  H2    C2   C1    106.74  3.000
 7AK  H2    C2   C25   107.21  3.000
 7AK  C1    C2   C25   108.98  3.000
 7AK  H2    C2   C3    108.89  3.000
 7AK  C25   C2   C3    113.19  3.000
 7AK  C1    C2   C3    111.55  3.000
 7AK  H253  C25  H251  107.81  3.000
 7AK  H253  C25  H252  107.83  3.000
 7AK  H251  C25  H252  107.67  3.000
 7AK  H253  C25  C2    109.77  3.000
 7AK  H251  C25  C2    110.80  3.000
 7AK  H252  C25  C2    112.80  3.000
 7AK  O5    C1   O1    117.94  3.000
 7AK  O1    C1   C2    122.77  3.000
 7AK  O5    C1   C2    119.19  3.000
 7AK  C1    O5   C5    126.51  3.000
 7AK  HO7   O7   C7    108.44  3.000
 7AK  H271  C27  H273  107.20  3.000
 7AK  H271  C27  H272  107.97  3.000
 7AK  H273  C27  H272  107.59  3.000
 7AK  H271  C27  C10   112.22  3.000
 7AK  H273  C27  C10   110.62  3.000
 7AK  H272  C27  C10   111.03  3.000
 7AK  HO11  O11  C11   108.84  3.000
 7AK  H283  C28  H281  107.74  3.000
 7AK  H283  C28  H282  106.83  3.000
 7AK  H281  C28  H282  107.27  3.000
 7AK  H283  C28  C12   112.31  3.000
 7AK  H281  C28  C12   112.09  3.000
 7AK  H282  C28  C12   110.32  3.000
 7AK  H292  C29  H291  108.02  3.000
 7AK  H292  C29  H293  106.15  3.000
 7AK  H291  C29  H293  107.90  3.000
 7AK  H292  C29  C14   110.76  3.000
 7AK  H291  C29  C14   111.91  3.000
 7AK  H293  C29  C14   111.85  3.000
 7AK  H151  C15  H152  105.96  3.000
 7AK  H151  C15  C16   109.48  3.000
 7AK  H152  C15  C16   108.34  3.000
 7AK  H151  C15  C14   111.62  3.000
 7AK  H152  C15  C14   107.94  3.000
 7AK  C16   C15  C14   113.18  3.000
 7AK  H16   C16  C17   107.32  3.000
 7AK  H16   C16  C30   107.91  3.000
 7AK  C17   C16  C30   112.94  3.000
 7AK  H16   C16  C15   106.93  3.000
 7AK  C30   C16  C15   111.50  3.000
 7AK  C17   C16  C15   109.95  3.000
 7AK  H301  C30  H303  107.23  3.000
 7AK  H301  C30  H302  107.56  3.000
 7AK  H303  C30  H302  106.79  3.000
 7AK  H301  C30  C16   112.29  3.000
 7AK  H303  C30  C16   110.72  3.000
 7AK  H302  C30  C16   111.97  3.000
 7AK  H17   C17  C18   108.00  3.000
 7AK  H17   C17  O17   104.49  3.000
 7AK  C18   C17  O17   110.69  3.000
 7AK  H17   C17  C16   107.37  3.000
 7AK  O17   C17  C16   111.12  3.000
 7AK  C18   C17  C16   114.56  3.000
 7AK  HO17  O17  C17   108.75  3.000
 7AK  H18   C18  C19   105.96  3.000
 7AK  H18   C18  C31   107.55  3.000
 7AK  C19   C18  C31   112.62  3.000
 7AK  H18   C18  C17   107.32  3.000
 7AK  C31   C18  C17   111.02  3.000
 7AK  C19   C18  C17   112.00  3.000
 7AK  H312  C31  H311  106.92  3.000
 7AK  H312  C31  H313  107.79  3.000
 7AK  H311  C31  H313  107.72  3.000
 7AK  H312  C31  C18   111.51  3.000
 7AK  H311  C31  C18   110.77  3.000
 7AK  H313  C31  C18   111.91  3.000
 7AK  H19   C19  C20   107.58  3.000
 7AK  H19   C19  O19   109.31  3.000
 7AK  C20   C19  O19   108.03  3.000
 7AK  H19   C19  C18   109.39  3.000
 7AK  O19   C19  C18   107.80  3.000
 7AK  C20   C19  C18   114.63  3.000
 7AK  C33   O19  C19   119.72  3.000
 7AK  N33   C33  O33   124.70  3.000
 7AK  O33   C33  O19   124.72  3.000
 7AK  N33   C33  O19   110.53  3.000
 7AK  H331  N33  H332  117.32  3.000
 7AK  H331  N33  C33   118.79  3.000
 7AK  H332  N33  C33   121.14  3.000
 7AK  H20   C20  C21   109.59  3.000
 7AK  H20   C20  C32   108.22  3.000
 7AK  C21   C20  C32   109.66  3.000
 7AK  H20   C20  C19   108.55  3.000
 7AK  C32   C20  C19   111.14  3.000
 7AK  C21   C20  C19   109.66  3.000
 7AK  H321  C32  H322  107.98  3.000
 7AK  H321  C32  H333  107.65  3.000
 7AK  H322  C32  H333  107.39  3.000
 7AK  H321  C32  C20   111.16  3.000
 7AK  H322  C32  C20   112.05  3.000
 7AK  H333  C32  C20   110.41  3.000
 7AK  H21   C21  C22   117.74  3.000
 7AK  H21   C21  C20   115.17  3.000
 7AK  C22   C21  C20   127.10  3.000
 7AK  H22   C22  C23   115.68  3.000
 7AK  H22   C22  C21   117.97  3.000
 7AK  C23   C22  C21   126.34  3.000
 7AK  H23   C23  C24   118.79  3.000
 7AK  H23   C23  C22   117.92  3.000
 7AK  C24   C23  C22   123.29  3.000
 7AK  H241  C24  H242  116.84  3.000
 7AK  H241  C24  C23   121.56  3.000
 7AK  H242  C24  C23   121.60  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
 7AK  Var_01  C2    C1   O5   C5      7.31  30.0  1
 7AK  Var_02  C10   C9   C8   C7     -2.38   0.0  2
 7AK  Var_03  C15   C14  C13  C12    -0.16   0.0  2
 7AK  Var_04  C23   C22  C21  C20    -0.88   0.0  2
 7AK  Var_05  C16   C15  C14  C13   107.94  30.0  3
 7AK  Var_06  N33   C33  O19  C19  -171.98  30.0  3
 7AK  Var_07  C24   C23  C22  C21  -179.57  30.0  2
 7AK  Var_08  H242  C24  C23  C22     0.04   0.0  2
 7AK  Var_09  H293  C29  C14  C13  -125.42  30.0  3
 7AK  Var_10  H332  N33  C33  O19    13.50  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
 7AK  chir_01  C4   C5   C26  C3   positiv
 7AK  chir_02  C5   O5   C6   C4   negativ
 7AK  chir_03  C11  O11  C10  C12  negativ
 7AK  chir_04  C7   O7   C8   C6   positiv
 7AK  chir_05  C10  C27  C9   C11  negativ
 7AK  chir_06  C12  C11  C28  C13  negativ
 7AK  chir_07  C3   O3   C4   C2   negativ
 7AK  chir_08  C2   C25  C3   C1   positiv
 7AK  chir_09  C16  C15  C17  C30  negativ
 7AK  chir_10  C17  O17  C16  C18  positiv
 7AK  chir_11  C18  C19  C17  C31  positiv
 7AK  chir_12  C19  O19  C18  C20  positiv
 7AK  chir_13  C20  C21  C32  C19  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
 7AK  plan-1  C2    0.020
 7AK  plan-1  C1    0.020
 7AK  plan-1  O1    0.020
 7AK  plan-1  O5    0.020
 7AK  plan-2  C7    0.020
 7AK  plan-2  C8    0.020
 7AK  plan-2  C9    0.020
 7AK  plan-2  C10   0.020
 7AK  plan-2  H8    0.020
 7AK  plan-2  H9    0.020
 7AK  plan-3  C22   0.020
 7AK  plan-3  C23   0.020
 7AK  plan-3  C24   0.020
 7AK  plan-3  H23   0.020
 7AK  plan-3  H242  0.020
 7AK  plan-3  H241  0.020
 7AK  plan-4  C14   0.020
 7AK  plan-4  C12   0.020
 7AK  plan-4  C13   0.020
 7AK  plan-4  C29   0.020
 7AK  plan-4  C15   0.020
 7AK  plan-4  H1    0.020
 7AK  plan-5  C20   0.020
 7AK  plan-5  C21   0.020
 7AK  plan-5  C22   0.020
 7AK  plan-5  C23   0.020
 7AK  plan-5  H21   0.020
 7AK  plan-5  H22   0.020
 7AK  plan-6  O19   0.020
 7AK  plan-6  C33   0.020
 7AK  plan-6  O33   0.020
 7AK  plan-6  N33   0.020

