# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version 1.18.1-3865-
#   - file written: Sat Jun 20 01:24:01 2020
#   Inital geometry file: a 208 line input string
#   Ligand name: (2E,5S,6R,7S,9R,10E,12E,15R,16Z,18E,20R)-6,20-dihydroxy-3,5,7,9,11,15,17-heptamethyl-8-oxotetracosa-2,10,12,16,18-pentaenedioic acid
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: C[C@H](C/C=C/C(C)=C/[C@@H](C)C(=O)[C@@H](C)[C@H](O)[C@@H](C)CC(/C)=C/C(O)=O)\C=C(C)/C=C/[C@H](O)CCCC(O)=O
#
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
 AA8  AA8  '(2E,5S,6R,7S,9R,10E,12E,15R,16Z,18E,20R)-6,20-dihydroxy-3,5,7,9,11,15,17-heptamethyl-8-oxotetracosa-2,10,12,16,18-pentaenedioic acid'  ligand  84  38  .  2021-08-06  2021-08-06  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_AA8
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
 AA8  O6   O  O      0  -0.600  -6.9546  -3.4004   2.5633
 AA8  C24  C  C      0   0.381  -7.9029  -2.5870   2.5733
 AA8  O5   O  OC    -1  -0.627  -8.9585  -2.7055   3.2353
 AA8  C23  C  C1     0  -0.466  -7.8213  -1.3343   1.7375
 AA8  C22  C  C      0   0.168  -6.9589  -1.0072   0.7659
 AA8  C31  C  CH3    0  -0.739  -5.8225  -1.8562   0.2786
 AA8  C21  C  CH2    0  -0.479  -7.1199   0.3086   0.0514
 AA8  C20  C  CH1    0  -0.275  -5.9200   1.2589   0.1903
 AA8  C30  C  CH3    0  -0.697  -5.6393   1.5725   1.6576
 AA8  C19  C  CH1    0   0.092  -6.1607   2.5140  -0.6683
 AA8  O4   O  OH1    0  -0.660  -7.2858   3.2414  -0.2308
 AA8  C18  C  CH1    0  -0.412  -4.9271   3.4336  -0.7894
 AA8  C29  C  CH3    0  -0.643  -5.2073   4.6446  -1.6802
 AA8  C17  C  C      0   0.441  -3.7632   2.6392  -1.3531
 AA8  O3   O  O      0  -0.390  -3.7972   2.2010  -2.4807
 AA8  C16  C  CH1    0  -0.488  -2.5626   2.4473  -0.4462
 AA8  C28  C  CH3    0  -0.653  -1.8265   3.7943  -0.3308
 AA8  C15  C  C1     0  -0.209  -1.6390   1.3817  -0.9359
 AA8  C14  C  C      0   0.119  -1.3932   0.1907  -0.3696
 AA8  C27  C  CH3    0  -0.769  -2.0669  -0.3175   0.8701
 AA8  C13  C  C1     0  -0.279  -0.3900  -0.6754  -0.9914
 AA8  C12  C  C1     0  -0.219  -0.0203  -1.8875  -0.5661
 AA8  C11  C  CH2    0  -0.469   1.0454  -2.7019  -1.2257
 AA8  C10  C  CH1    0  -0.309   2.2998  -2.8894  -0.3464
 AA8  C26  C  CH3    0  -0.651   1.9975  -3.6951   0.9185
 AA8  C9   C  C1     0  -0.229   3.3577  -3.5842  -1.1477
 AA8  C8   C  C      0   0.098   4.6005  -3.1702  -1.4435
 AA8  C25  C  CH3    0  -0.773   5.4995  -4.0337  -2.2832
 AA8  C7   C  C1     0  -0.325   5.1366  -1.8917  -0.9783
 AA8  C6   C  C1     0  -0.225   6.3551  -1.4197  -1.2549
 AA8  C5   C  CH1    0  -0.019   6.8821  -0.1120  -0.7418
 AA8  O2   O  OH1    0  -0.657   7.1705   0.7699  -1.8160
 AA8  C4   C  CH2    0  -0.456   8.0927  -0.3326   0.1629
 AA8  C3   C  CH2    0  -0.403   8.6848   0.9479   0.7407
 AA8  C2   C  CH2    0  -0.581   9.8755   0.6676   1.6429
 AA8  C1   C  C      0   0.410  10.5450   1.8978   2.2808
 AA8  O1   O  O      0  -0.608   9.9914   3.0051   2.1332
 AA8  O1'  O  OC    -1  -0.635  11.6018   1.6796   2.9114
 AA8  H2   H  H      0   0.199  -8.6023  -0.6073   1.9497
 AA8  H3   H  HCH3   0   0.231  -4.8714  -1.5165   0.6988
 AA8  H4   H  HCH3   0   0.259  -5.9393  -2.8984   0.5528
 AA8  H5   H  HCH3   0   0.221  -5.7264  -1.7752  -0.8063
 AA8  H6   H  HCH2   0   0.233  -7.2782   0.1130  -1.0165
 AA8  H7   H  HCH2   0   0.234  -8.0158   0.8156   0.4157
 AA8  H8   H  HCH1   0   0.233  -5.0423   0.7482  -0.2254
 AA8  H9   H  HCH3   0   0.229  -6.5239   1.9642   2.1647
 AA8  H10  H  HCH3   0   0.251  -5.3465   0.6703   2.1949
 AA8  H11  H  HCH3   0   0.234  -4.8344   2.2977   1.7918
 AA8  H12  H  HCH1   0   0.230  -6.4105   2.1757  -1.6799
 AA8  H13  H  HOH1   0   0.445  -7.1034   3.5956   0.6464
 AA8  H14  H  HCH1   0   0.248  -4.6586   3.7941   0.2094
 AA8  H15  H  HCH3   0   0.241  -6.0153   5.2464  -1.2687
 AA8  H16  H  HCH3   0   0.235  -4.3271   5.2848  -1.7569
 AA8  H17  H  HCH3   0   0.229  -5.4891   4.3369  -2.6874
 AA8  H18  H  HCH1   0   0.274  -2.9450   2.2097   0.5496
 AA8  H19  H  HCH3   0   0.237  -1.4487   4.1219  -1.2997
 AA8  H20  H  HCH3   0   0.246  -2.4740   4.5766   0.0663
 AA8  H21  H  HCH3   0   0.255  -0.9799   3.6927   0.3470
 AA8  H22  H  H      0   0.237  -1.0887   1.6310  -1.8397
 AA8  H23  H  HCH3   0   0.245  -2.5433  -1.2809   0.6804
 AA8  H24  H  HCH3   0   0.249  -1.3405  -0.4808   1.6691
 AA8  H25  H  HCH3   0   0.246  -2.8333   0.3527   1.2533
 AA8  H26  H  H      0   0.229   0.0953  -0.2719  -1.8775
 AA8  H27  H  H      0   0.243  -0.4918  -2.3184   0.3122
 AA8  H28  H  HCH2   0   0.230   0.6534  -3.6917  -1.4877
 AA8  H29  H  HCH2   0   0.242   1.3397  -2.2223  -2.1626
 AA8  H30  H  HCH1   0   0.246   2.6352  -1.8946  -0.0450
 AA8  H31  H  HCH3   0   0.234   2.8905  -3.7922   1.5364
 AA8  H32  H  HCH3   0   0.229   1.2267  -3.2195   1.5265
 AA8  H33  H  HCH3   0   0.218   1.6524  -4.7011   0.6692
 AA8  H34  H  H      0   0.228   3.0529  -4.5554  -1.5349
 AA8  H36  H  HCH3   0   0.242   5.8030  -3.5210  -3.1986
 AA8  H37  H  HCH3   0   0.257   6.4165  -4.2963  -1.7513
 AA8  H38  H  HCH3   0   0.257   5.0019  -4.9591  -2.5686
 AA8  H39  H  H      0   0.252   4.4927  -1.2816  -0.3526
 AA8  H40  H  H      0   0.257   7.0428  -1.9919  -1.8740
 AA8  H42  H  HCH1   0   0.227   6.0980   0.3849  -0.1604
 AA8  H43  H  HOH1   0   0.424   7.9505   0.4385  -2.2742
 AA8  H44  H  HCH2   0   0.227   7.7891  -0.9977   0.9778
 AA8  H45  H  HCH2   0   0.206   8.8630  -0.8797  -0.3960
 AA8  H46  H  HCH2   0   0.210   8.9867   1.6130  -0.0715
 AA8  H47  H  HCH2   0   0.217   9.5711  -0.0064   2.4536
 AA8  H35  H  HCH2   0   0.210   7.9134   1.4836   1.3006
 AA8  H41  H  HCH2   0   0.214  10.6357   0.1080   1.0864

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
 AA8  C28  C16  single  1.539  0.020  1.539
 AA8  C11  C12  single  1.495  0.020  1.495
 AA8  C11  C10  single  1.543  0.020  1.543
 AA8  C25  C8   single  1.503  0.020  1.503
 AA8  C13  C12  double  1.337  0.020  1.337
 AA8  C13  C14  single  1.464  0.020  1.464
 AA8  C15  C14  double  1.342  0.020  1.342
 AA8  C15  C16  single  1.493  0.020  1.493
 AA8  C14  C27  single  1.500  0.020  1.500
 AA8  C16  C17  single  1.517  0.020  1.517
 AA8  C9   C8   double  1.343  0.020  1.343
 AA8  C9   C10  single  1.498  0.020  1.498
 AA8  C8   C7   single  1.462  0.020  1.462
 AA8  O2   C5   single  1.419  0.020  1.419
 AA8  C10  C26  single  1.530  0.020  1.530
 AA8  C7   C6   double  1.336  0.020  1.336
 AA8  C6   C5   single  1.500  0.020  1.500
 AA8  O3   C17  double  1.210  0.020  1.210
 AA8  C5   C4   single  1.527  0.020  1.527
 AA8  C17  C18  single  1.518  0.020  1.518
 AA8  C4   C3   single  1.524  0.020  1.524
 AA8  C2   C3   single  1.520  0.020  1.520
 AA8  C2   C1   single  1.539  0.020  1.539
 AA8  O1   C1   deloc   1.247  0.020  1.247
 AA8  C29  C18  single  1.529  0.020  1.529
 AA8  C1   O1'  deloc   1.250  0.020  1.250
 AA8  C18  C19  single  1.543  0.020  1.543
 AA8  C31  C22  single  1.500  0.020  1.500
 AA8  C19  C20  single  1.540  0.020  1.540
 AA8  C19  O4   single  1.409  0.020  1.409
 AA8  C20  C30  single  1.527  0.020  1.527
 AA8  C20  C21  single  1.537  0.020  1.537
 AA8  O6   C24  deloc   1.249  0.020  1.249
 AA8  C22  C21  single  1.506  0.020  1.506
 AA8  C22  C23  double  1.340  0.020  1.340
 AA8  C24  C23  single  1.508  0.020  1.508
 AA8  C24  O5   deloc   1.252  0.020  1.252
 AA8  C23  H2   single  0.930  0.020  1.080
 AA8  C31  H3   single  0.970  0.020  1.090
 AA8  C31  H4   single  0.970  0.020  1.090
 AA8  C31  H5   single  0.970  0.020  1.090
 AA8  C21  H6   single  0.970  0.020  1.090
 AA8  C21  H7   single  0.970  0.020  1.090
 AA8  C20  H8   single  0.970  0.020  1.090
 AA8  C30  H9   single  0.970  0.020  1.090
 AA8  C30  H10  single  0.970  0.020  1.090
 AA8  C30  H11  single  0.970  0.020  1.090
 AA8  C19  H12  single  0.970  0.020  1.090
 AA8  O4   H13  single  0.850  0.020  0.980
 AA8  C18  H14  single  0.970  0.020  1.090
 AA8  C29  H15  single  0.970  0.020  1.090
 AA8  C29  H16  single  0.970  0.020  1.090
 AA8  C29  H17  single  0.970  0.020  1.090
 AA8  C16  H18  single  0.970  0.020  1.090
 AA8  C28  H19  single  0.970  0.020  1.090
 AA8  C28  H20  single  0.970  0.020  1.090
 AA8  C28  H21  single  0.970  0.020  1.090
 AA8  C15  H22  single  0.930  0.020  1.080
 AA8  C27  H23  single  0.970  0.020  1.090
 AA8  C27  H24  single  0.970  0.020  1.090
 AA8  C27  H25  single  0.970  0.020  1.090
 AA8  C13  H26  single  0.930  0.020  1.080
 AA8  C12  H27  single  0.930  0.020  1.080
 AA8  C11  H28  single  0.970  0.020  1.090
 AA8  C11  H29  single  0.970  0.020  1.090
 AA8  C10  H30  single  0.970  0.020  1.090
 AA8  C26  H31  single  0.970  0.020  1.090
 AA8  C26  H32  single  0.970  0.020  1.090
 AA8  C26  H33  single  0.970  0.020  1.090
 AA8  C9   H34  single  0.930  0.020  1.080
 AA8  C25  H36  single  0.970  0.020  1.090
 AA8  C25  H37  single  0.970  0.020  1.090
 AA8  C25  H38  single  0.970  0.020  1.090
 AA8  C7   H39  single  0.930  0.020  1.080
 AA8  C6   H40  single  0.930  0.020  1.080
 AA8  C5   H42  single  0.970  0.020  1.090
 AA8  O2   H43  single  0.850  0.020  0.980
 AA8  C4   H44  single  0.970  0.020  1.090
 AA8  C4   H45  single  0.970  0.020  1.090
 AA8  C3   H46  single  0.970  0.020  1.090
 AA8  C2   H47  single  0.970  0.020  1.090
 AA8  C3   H35  single  0.970  0.020  1.090
 AA8  C2   H41  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
 AA8  C23  C24  O5   114.67  3.000
 AA8  O5   C24  O6   125.64  3.000
 AA8  C23  C24  O6   119.69  3.000
 AA8  H2   C23  C22  116.13  3.000
 AA8  H2   C23  C24  114.09  3.000
 AA8  C22  C23  C24  129.76  3.000
 AA8  C21  C22  C31  114.92  3.000
 AA8  C21  C22  C23  119.25  3.000
 AA8  C31  C22  C23  125.81  3.000
 AA8  H5   C31  H4   109.40  3.000
 AA8  H5   C31  H3   106.38  3.000
 AA8  H4   C31  H3   107.16  3.000
 AA8  H5   C31  C22  110.33  3.000
 AA8  H4   C31  C22  112.36  3.000
 AA8  H3   C31  C22  110.99  3.000
 AA8  H7   C21  H6   106.81  3.000
 AA8  H7   C21  C20  108.86  3.000
 AA8  H6   C21  C20  108.11  3.000
 AA8  H7   C21  C22  109.58  3.000
 AA8  H6   C21  C22  108.76  3.000
 AA8  C20  C21  C22  114.45  3.000
 AA8  H8   C20  C19  107.05  3.000
 AA8  H8   C20  C30  108.22  3.000
 AA8  C19  C20  C30  113.41  3.000
 AA8  H8   C20  C21  107.61  3.000
 AA8  C30  C20  C21  110.95  3.000
 AA8  C19  C20  C21  109.37  3.000
 AA8  H11  C30  H10  106.93  3.000
 AA8  H11  C30  H9   107.57  3.000
 AA8  H10  C30  H9   106.59  3.000
 AA8  H11  C30  C20  112.97  3.000
 AA8  H10  C30  C20  110.68  3.000
 AA8  H9   C30  C20  111.77  3.000
 AA8  H12  C19  C18  107.08  3.000
 AA8  H12  C19  O4   105.31  3.000
 AA8  C18  C19  O4   110.79  3.000
 AA8  H12  C19  C20  107.39  3.000
 AA8  O4   C19  C20  111.86  3.000
 AA8  C18  C19  C20  113.86  3.000
 AA8  H13  O4   C19  108.74  3.000
 AA8  H14  C18  C17  108.84  3.000
 AA8  H14  C18  C29  108.39  3.000
 AA8  C17  C18  C29  109.79  3.000
 AA8  H14  C18  C19  108.70  3.000
 AA8  C29  C18  C19  111.78  3.000
 AA8  C17  C18  C19  109.28  3.000
 AA8  H17  C29  H16  108.01  3.000
 AA8  H17  C29  H15  108.27  3.000
 AA8  H16  C29  H15  107.53  3.000
 AA8  H17  C29  C18  111.22  3.000
 AA8  H16  C29  C18  110.96  3.000
 AA8  H15  C29  C18  110.71  3.000
 AA8  C16  C17  O3   122.24  3.000
 AA8  O3   C17  C18  120.93  3.000
 AA8  C16  C17  C18  116.82  3.000
 AA8  H18  C16  C15  111.12  3.000
 AA8  H18  C16  C28  106.82  3.000
 AA8  C15  C16  C28  110.69  3.000
 AA8  H18  C16  C17  107.18  3.000
 AA8  C15  C16  C17  112.57  3.000
 AA8  C28  C16  C17  108.22  3.000
 AA8  H21  C28  H20  107.57  3.000
 AA8  H21  C28  H19  108.16  3.000
 AA8  H20  C28  H19  108.29  3.000
 AA8  H21  C28  C16  109.68  3.000
 AA8  H20  C28  C16  111.79  3.000
 AA8  H19  C28  C16  111.22  3.000
 AA8  H22  C15  C14  117.50  3.000
 AA8  H22  C15  C16  114.98  3.000
 AA8  C14  C15  C16  127.49  3.000
 AA8  C13  C14  C27  117.29  3.000
 AA8  C27  C14  C15  124.58  3.000
 AA8  C13  C14  C15  118.13  3.000
 AA8  H25  C27  H24  107.64  3.000
 AA8  H25  C27  H23  107.30  3.000
 AA8  H24  C27  H23  106.59  3.000
 AA8  H25  C27  C14  113.51  3.000
 AA8  H24  C27  C14  110.90  3.000
 AA8  H23  C27  C14  110.58  3.000
 AA8  H26  C13  C12  118.17  3.000
 AA8  H26  C13  C14  115.61  3.000
 AA8  C12  C13  C14  126.22  3.000
 AA8  H27  C12  C11  116.76  3.000
 AA8  H27  C12  C13  119.80  3.000
 AA8  C11  C12  C13  123.43  3.000
 AA8  H29  C11  H28  106.72  3.000
 AA8  H29  C11  C10  108.84  3.000
 AA8  H28  C11  C10  108.49  3.000
 AA8  H29  C11  C12  109.35  3.000
 AA8  H28  C11  C12  110.02  3.000
 AA8  C10  C11  C12  113.22  3.000
 AA8  H30  C10  C9   110.68  3.000
 AA8  H30  C10  C26  108.19  3.000
 AA8  C9   C10  C26  109.73  3.000
 AA8  H30  C10  C11  107.23  3.000
 AA8  C26  C10  C11  111.99  3.000
 AA8  C9   C10  C11  109.00  3.000
 AA8  H33  C26  H32  107.79  3.000
 AA8  H33  C26  H31  107.82  3.000
 AA8  H32  C26  H31  107.55  3.000
 AA8  H33  C26  C10  111.02  3.000
 AA8  H32  C26  C10  111.77  3.000
 AA8  H31  C26  C10  110.71  3.000
 AA8  H34  C9   C8   117.10  3.000
 AA8  H34  C9   C10  113.96  3.000
 AA8  C8   C9   C10  128.93  3.000
 AA8  C7   C8   C25  117.44  3.000
 AA8  C7   C8   C9   122.60  3.000
 AA8  C25  C8   C9   119.96  3.000
 AA8  H38  C25  H37  107.88  3.000
 AA8  H38  C25  H36  107.84  3.000
 AA8  H37  C25  H36  106.72  3.000
 AA8  H38  C25  C8   111.19  3.000
 AA8  H37  C25  C8   111.61  3.000
 AA8  H36  C25  C8   111.40  3.000
 AA8  H39  C7   C6   117.51  3.000
 AA8  H39  C7   C8   117.21  3.000
 AA8  C6   C7   C8   125.27  3.000
 AA8  H40  C6   C5   115.53  3.000
 AA8  H40  C6   C7   120.57  3.000
 AA8  C5   C6   C7   123.89  3.000
 AA8  H42  C5   C4   108.58  3.000
 AA8  H42  C5   O2   105.38  3.000
 AA8  C4   C5   O2   112.15  3.000
 AA8  H42  C5   C6   108.99  3.000
 AA8  C4   C5   C6   110.80  3.000
 AA8  O2   C5   C6   110.74  3.000
 AA8  H43  O2   C5   108.10  3.000
 AA8  H45  C4   H44  105.71  3.000
 AA8  H45  C4   C3   109.82  3.000
 AA8  H44  C4   C3   109.62  3.000
 AA8  H45  C4   C5   109.06  3.000
 AA8  H44  C4   C5   107.99  3.000
 AA8  C3   C4   C5   114.27  3.000
 AA8  H35  C3   H46  106.10  3.000
 AA8  H35  C3   C2   109.82  3.000
 AA8  H46  C3   C2   109.70  3.000
 AA8  H35  C3   C4   109.37  3.000
 AA8  H46  C3   C4   109.69  3.000
 AA8  C2   C3   C4   111.99  3.000
 AA8  H41  C2   H47  104.71  3.000
 AA8  H41  C2   C1   108.48  3.000
 AA8  H47  C2   C1   107.79  3.000
 AA8  H41  C2   C3   109.64  3.000
 AA8  H47  C2   C3   109.54  3.000
 AA8  C1   C2   C3   116.07  3.000
 AA8  O1'  C1   O1   126.17  3.000
 AA8  O1'  C1   C2   115.94  3.000
 AA8  O1   C1   C2   117.88  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
 AA8  Var_01  C31  C22  C23  C24    -0.43   0.0  2
 AA8  Var_02  C13  C14  C15  C16  -176.87   0.0  2
 AA8  Var_03  C11  C12  C13  C14  -177.96   0.0  2
 AA8  Var_04  C25  C8   C9   C10  -179.44   0.0  2
 AA8  Var_05  C5   C6   C7   C8   -178.95   0.0  2
 AA8  Var_06  C22  C23  C24  O6     12.42  30.0  2
 AA8  Var_07  C20  C21  C22  C23   119.06  30.0  3
 AA8  Var_08  C12  C13  C14  C15  -179.97  30.0  1
 AA8  Var_09  C10  C11  C12  C13   112.96  30.0  1
 AA8  Var_10  C6   C7   C8   C9   -179.04  30.0  2
 AA8  Var_11  C2   C3   C4   C5    179.40  30.0  3
 AA8  Var_12  C1   C2   C3   C4   -179.86  30.0  2
 AA8  Var_13  O1   C1   C2   C3      7.38  30.0  3
 AA8  Var_14  H3   C31  C22  C23  -101.23  30.0  3
 AA8  Var_15  H23  C27  C14  C15   123.98  30.0  3
 AA8  Var_16  H36  C25  C8   C9    120.08  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
 AA8  chir_01  C20  C19  C30  C21  negativ
 AA8  chir_02  C19  O4   C20  C18  positiv
 AA8  chir_03  C18  C19  C29  C17  positiv
 AA8  chir_04  C16  C28  C15  C17  positiv
 AA8  chir_05  C10  C11  C9   C26  positiv
 AA8  chir_06  C5   O2   C6   C4   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
 AA8  plan-1  C24  0.020
 AA8  plan-1  C23  0.020
 AA8  plan-1  C22  0.020
 AA8  plan-1  C31  0.020
 AA8  plan-1  C21  0.020
 AA8  plan-1  H2   0.020
 AA8  plan-2  C18  0.020
 AA8  plan-2  C17  0.020
 AA8  plan-2  O3   0.020
 AA8  plan-2  C16  0.020
 AA8  plan-3  O6   0.020
 AA8  plan-3  C24  0.020
 AA8  plan-3  O5   0.020
 AA8  plan-3  C23  0.020
 AA8  plan-4  C2   0.020
 AA8  plan-4  C1   0.020
 AA8  plan-4  O1   0.020
 AA8  plan-4  O1'  0.020
 AA8  plan-5  C14  0.020
 AA8  plan-5  C13  0.020
 AA8  plan-5  C12  0.020
 AA8  plan-5  C11  0.020
 AA8  plan-5  H26  0.020
 AA8  plan-5  H27  0.020
 AA8  plan-6  C16  0.020
 AA8  plan-6  C15  0.020
 AA8  plan-6  C14  0.020
 AA8  plan-6  C27  0.020
 AA8  plan-6  C13  0.020
 AA8  plan-6  H22  0.020
 AA8  plan-7  C10  0.020
 AA8  plan-7  C9   0.020
 AA8  plan-7  C8   0.020
 AA8  plan-7  C25  0.020
 AA8  plan-7  C7   0.020
 AA8  plan-7  H34  0.020
 AA8  plan-8  C8   0.020
 AA8  plan-8  C7   0.020
 AA8  plan-8  C6   0.020
 AA8  plan-8  C5   0.020
 AA8  plan-8  H39  0.020
 AA8  plan-8  H40  0.020

