# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Tue Mar  8 16:13:16 2022
#   Inital geometry file: a 176 line input string
#   Ligand name: (3beta,5beta,18alpha,20beta)-3-hydroxyurs-12-en-28-oic acid
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: C[C@@H]1CC[C@@]2(CC[C@]3(C)C(=CC[C@@H]4[C@@]5(C)CC[C@H](O)C(C)(C)[C@@H]5CC[C@@]34C)[C@@H]2[C@H]1C)C(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
 6Q5  6Q5  '(3beta,5beta,18alpha,20beta)-3-hydroxyurs-12-en-28-oic acid'  ligand  80  33  .  2022-03-10  2022-03-10
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_6Q5
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
 6Q5  O3   O  OC    -1  -0.614   3.4981   3.1568  -0.0413
 6Q5  C28  C  C      0   0.461   3.4427   2.0727  -0.6607
 6Q5  O2   O  O      0  -0.602   3.2759   1.9515  -1.8913
 6Q5  C14  C  CT     0  -0.199   3.7144   0.7823   0.1673
 6Q5  C15  C  CH2    0  -0.409   3.1419   0.9092   1.5774
 6Q5  C12  C  CH2    0  -0.448   1.6380   1.1464   1.5509
 6Q5  C4   C  CT     0  -0.097   0.8265   0.1051   0.7481
 6Q5  C22  C  CH3    0  -0.678   0.6549  -1.1251   1.6667
 6Q5  C1   C  CT     0  -0.048  -0.5632   0.7332   0.3110
 6Q5  C16  C  CH3    0  -0.690  -0.3195   1.9915  -0.5427
 6Q5  C23  C  CH2    0  -0.421   5.2487   0.6678   0.1923
 6Q5  C27  C  CH2    0  -0.417   5.7624  -0.6455   0.7529
 6Q5  C24  C  CH1    0  -0.196   5.1679  -1.8415   0.0192
 6Q5  C30  C  CH3    0  -0.667   5.7541  -3.1361   0.5762
 6Q5  C21  C  CH1    0  -0.200   3.6344  -1.7971   0.0894
 6Q5  C29  C  CH3    0  -0.667   3.0075  -2.9973  -0.6126
 6Q5  C10  C  CH1    0  -0.256   3.0942  -0.4611  -0.4933
 6Q5  C7   C  C      0   0.241   1.5791  -0.3614  -0.4943
 6Q5  C17  C  C1     0  -0.286   0.9133  -0.7126  -1.5919
 6Q5  C11  C  CH2    0  -0.486  -0.5663  -0.6616  -1.7835
 6Q5  C2   C  CH1    0  -0.189  -1.3401  -0.3272  -0.5095
 6Q5  C3   C  CT     0  -0.015  -2.8668  -0.0810  -0.7581
 6Q5  C19  C  CH3    0  -0.713  -3.1681   1.0153  -1.7951
 6Q5  C13  C  CH2    0  -0.435  -3.4594  -1.3984  -1.2945
 6Q5  C20  C  CH2    0  -0.484  -4.9805  -1.4325  -1.2572
 6Q5  C18  C  CH1    0   0.125  -5.5113  -1.1707   0.1434
 6Q5  O1   O  OH1    0  -0.679  -6.9235  -1.2297   0.1773
 6Q5  C9   C  CT     0  -0.104  -5.0501   0.1763   0.7262
 6Q5  C25  C  CH3    0  -0.665  -5.7400   1.3628   0.0448
 6Q5  C26  C  CH3    0  -0.659  -5.4501   0.1951   2.2105
 6Q5  C5   C  CH1    0  -0.163  -3.4989   0.2075   0.6300
 6Q5  C8   C  CH2    0  -0.441  -2.8406   1.4395   1.2481
 6Q5  C6   C  CH2    0  -0.423  -1.3759   1.1479   1.5468
 6Q5  H2   H  HCH2   0   0.205   3.3745   0.0154   2.1636
 6Q5  H3   H  HCH2   0   0.210   3.6183   1.7426   2.0985
 6Q5  H4   H  HCH2   0   0.211   1.2560   1.1698   2.5764
 6Q5  H5   H  HCH2   0   0.235   1.4814   2.1455   1.1505
 6Q5  H6   H  HCH3   0   0.224   0.1131  -0.8754   2.5792
 6Q5  H7   H  HCH3   0   0.227   0.1388  -1.9506   1.1785
 6Q5  H8   H  HCH3   0   0.239   1.6247  -1.5066   1.9834
 6Q5  H9   H  HCH3   0   0.236  -1.2337   2.3376  -1.0169
 6Q5  H10  H  HCH3   0   0.218   0.0459   2.8217   0.0623
 6Q5  H11  H  HCH3   0   0.249   0.4208   1.8185  -1.3231
 6Q5  H12  H  HCH2   0   0.206   5.6195   0.7703  -0.8343
 6Q5  H13  H  HCH2   0   0.216   5.6619   1.5103   0.7546
 6Q5  H14  H  HCH2   0   0.217   6.8543  -0.6736   0.6781
 6Q5  H15  H  HCH2   0   0.204   5.5325  -0.7273   1.8212
 6Q5  H16  H  HCH1   0   0.193   5.4581  -1.7651  -1.0391
 6Q5  H17  H  HCH3   0   0.209   5.4056  -3.3162   1.5966
 6Q5  H18  H  HCH3   0   0.226   5.4946  -4.0090  -0.0225
 6Q5  H19  H  HCH3   0   0.222   6.8442  -3.0788   0.6076
 6Q5  H20  H  HCH1   0   0.197   3.3731  -1.8699   1.1522
 6Q5  H21  H  HCH3   0   0.224   3.3513  -3.9392  -0.1858
 6Q5  H22  H  HCH3   0   0.238   1.9219  -2.9801  -0.5329
 6Q5  H23  H  HCH3   0   0.202   3.2547  -3.0038  -1.6781
 6Q5  H24  H  HCH1   0   0.201   3.4017  -0.4557  -1.5447
 6Q5  H26  H  H      0   0.201   1.4833  -1.0481  -2.4552
 6Q5  H28  H  HCH2   0   0.221  -0.7729   0.0682  -2.5740
 6Q5  H29  H  HCH2   0   0.234  -0.9048  -1.6209  -2.1885
 6Q5  H30  H  HCH1   0   0.215  -1.3374  -1.2403   0.0953
 6Q5  H31  H  HCH3   0   0.236  -2.4339   1.0291  -2.6007
 6Q5  H32  H  HCH3   0   0.234  -4.1345   0.8546  -2.2698
 6Q5  H33  H  HCH3   0   0.227  -3.1954   2.0175  -1.3728
 6Q5  H34  H  HCH2   0   0.233  -3.1213  -1.5755  -2.3191
 6Q5  H35  H  HCH2   0   0.215  -3.0771  -2.2359  -0.6984
 6Q5  H36  H  HCH2   0   0.218  -5.4140  -0.7160  -1.9605
 6Q5  H37  H  HCH2   0   0.231  -5.3202  -2.4194  -1.5897
 6Q5  H38  H  HCH1   0   0.182  -5.0861  -1.9501   0.8001
 6Q5  H39  H  HOH1   0   0.444  -7.1912  -2.0943  -0.1490
 6Q5  H40  H  HCH3   0   0.228  -6.8000   1.3919   0.2994
 6Q5  H41  H  HCH3   0   0.226  -5.3021   2.3044   0.3801
 6Q5  H42  H  HCH3   0   0.224  -5.6703   1.3433  -1.0408
 6Q5  H43  H  HCH3   0   0.215  -4.9119  -0.5713   2.7745
 6Q5  H44  H  HCH3   0   0.224  -5.2422   1.1575   2.6781
 6Q5  H45  H  HCH3   0   0.232  -6.5173   0.0068   2.3263
 6Q5  H46  H  HCH1   0   0.196  -3.1799  -0.6416   1.2564
 6Q5  H47  H  HCH2   0   0.214  -2.9314   2.3085   0.5906
 6Q5  H48  H  HCH2   0   0.230  -3.3332   1.7178   2.1811
 6Q5  H49  H  HCH2   0   0.216  -1.3568   0.3607   2.3041
 6Q5  H50  H  HCH2   0   0.221  -0.9108   2.0233   2.0098

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
 6Q5  C19  C3   single  1.539  0.020  1.539
 6Q5  C16  C1   single  1.540  0.020  1.540
 6Q5  O2   C28  deloc   1.248  0.020  1.248
 6Q5  O3   C28  deloc   1.250  0.020  1.250
 6Q5  C11  C17  single  1.493  0.020  1.493
 6Q5  C11  C2   single  1.528  0.020  1.528
 6Q5  C17  C7   double  1.331  0.020  1.331
 6Q5  C25  C9   single  1.532  0.020  1.532
 6Q5  C28  C14  single  1.557  0.020  1.557
 6Q5  C3   C2   single  1.566  0.020  1.566
 6Q5  C3   C13  single  1.541  0.020  1.541
 6Q5  C3   C5   single  1.552  0.020  1.552
 6Q5  C1   C2   single  1.550  0.020  1.550
 6Q5  C1   C4   single  1.586  0.020  1.586
 6Q5  C1   C6   single  1.536  0.020  1.536
 6Q5  C20  C13  single  1.522  0.020  1.522
 6Q5  C20  C18  single  1.521  0.020  1.521
 6Q5  C7   C10  single  1.518  0.020  1.518
 6Q5  C7   C4   single  1.526  0.020  1.526
 6Q5  O1   C18  single  1.414  0.020  1.414
 6Q5  C8   C5   single  1.527  0.020  1.527
 6Q5  C8   C6   single  1.523  0.020  1.523
 6Q5  C12  C4   single  1.545  0.020  1.545
 6Q5  C12  C15  single  1.523  0.020  1.523
 6Q5  C10  C14  single  1.539  0.020  1.539
 6Q5  C10  C21  single  1.554  0.020  1.554
 6Q5  C5   C9   single  1.554  0.020  1.554
 6Q5  C4   C22  single  1.545  0.020  1.545
 6Q5  C9   C18  single  1.538  0.020  1.538
 6Q5  C9   C26  single  1.537  0.020  1.537
 6Q5  C14  C15  single  1.527  0.020  1.527
 6Q5  C14  C23  single  1.539  0.020  1.539
 6Q5  C29  C21  single  1.525  0.020  1.525
 6Q5  C21  C24  single  1.536  0.020  1.536
 6Q5  C27  C23  single  1.518  0.020  1.518
 6Q5  C27  C24  single  1.524  0.020  1.524
 6Q5  C24  C30  single  1.526  0.020  1.526
 6Q5  C15  H2   single  0.970  0.020  1.090
 6Q5  C15  H3   single  0.970  0.020  1.090
 6Q5  C12  H4   single  0.970  0.020  1.090
 6Q5  C12  H5   single  0.970  0.020  1.090
 6Q5  C22  H6   single  0.970  0.020  1.090
 6Q5  C22  H7   single  0.970  0.020  1.090
 6Q5  C22  H8   single  0.970  0.020  1.090
 6Q5  C16  H9   single  0.970  0.020  1.090
 6Q5  C16  H10  single  0.970  0.020  1.090
 6Q5  C16  H11  single  0.970  0.020  1.090
 6Q5  C23  H12  single  0.970  0.020  1.090
 6Q5  C23  H13  single  0.970  0.020  1.090
 6Q5  C27  H14  single  0.970  0.020  1.090
 6Q5  C27  H15  single  0.970  0.020  1.090
 6Q5  C24  H16  single  0.970  0.020  1.090
 6Q5  C30  H17  single  0.970  0.020  1.090
 6Q5  C30  H18  single  0.970  0.020  1.090
 6Q5  C30  H19  single  0.970  0.020  1.090
 6Q5  C21  H20  single  0.970  0.020  1.090
 6Q5  C29  H21  single  0.970  0.020  1.090
 6Q5  C29  H22  single  0.970  0.020  1.090
 6Q5  C29  H23  single  0.970  0.020  1.090
 6Q5  C10  H24  single  0.970  0.020  1.090
 6Q5  C17  H26  single  0.930  0.020  1.080
 6Q5  C11  H28  single  0.970  0.020  1.090
 6Q5  C11  H29  single  0.970  0.020  1.090
 6Q5  C2   H30  single  0.970  0.020  1.090
 6Q5  C19  H31  single  0.970  0.020  1.090
 6Q5  C19  H32  single  0.970  0.020  1.090
 6Q5  C19  H33  single  0.970  0.020  1.090
 6Q5  C13  H34  single  0.970  0.020  1.090
 6Q5  C13  H35  single  0.970  0.020  1.090
 6Q5  C20  H36  single  0.970  0.020  1.090
 6Q5  C20  H37  single  0.970  0.020  1.090
 6Q5  C18  H38  single  0.970  0.020  1.090
 6Q5  O1   H39  single  0.850  0.020  0.980
 6Q5  C25  H40  single  0.970  0.020  1.090
 6Q5  C25  H41  single  0.970  0.020  1.090
 6Q5  C25  H42  single  0.970  0.020  1.090
 6Q5  C26  H43  single  0.970  0.020  1.090
 6Q5  C26  H44  single  0.970  0.020  1.090
 6Q5  C26  H45  single  0.970  0.020  1.090
 6Q5  C5   H46  single  0.970  0.020  1.090
 6Q5  C8   H47  single  0.970  0.020  1.090
 6Q5  C8   H48  single  0.970  0.020  1.090
 6Q5  C6   H49  single  0.970  0.020  1.090
 6Q5  C6   H50  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
 6Q5  C14  C28  O2   117.86  3.000
 6Q5  C14  C28  O3   116.59  3.000
 6Q5  O2   C28  O3   125.38  3.000
 6Q5  C10  C14  C23  110.41  3.000
 6Q5  C23  C14  C15  111.41  3.000
 6Q5  C10  C14  C15  108.21  3.000
 6Q5  C23  C14  C28  104.14  3.000
 6Q5  C15  C14  C28  110.90  3.000
 6Q5  C10  C14  C28  111.78  3.000
 6Q5  H3   C15  H2   105.97  3.000
 6Q5  H3   C15  C12  108.67  3.000
 6Q5  H2   C15  C12  110.28  3.000
 6Q5  H3   C15  C14  109.90  3.000
 6Q5  H2   C15  C14  110.32  3.000
 6Q5  C12  C15  C14  111.54  3.000
 6Q5  H5   C12  H4   105.96  3.000
 6Q5  H5   C12  C4   110.62  3.000
 6Q5  H4   C12  C4   108.53  3.000
 6Q5  H5   C12  C15  106.96  3.000
 6Q5  H4   C12  C15  109.37  3.000
 6Q5  C4   C12  C15  115.01  3.000
 6Q5  C7   C4   C1   109.20  3.000
 6Q5  C7   C4   C22  107.19  3.000
 6Q5  C1   C4   C22  112.45  3.000
 6Q5  C22  C4   C12  106.62  3.000
 6Q5  C7   C4   C12  111.72  3.000
 6Q5  C1   C4   C12  109.66  3.000
 6Q5  H8   C22  H7   106.67  3.000
 6Q5  H8   C22  H6   106.22  3.000
 6Q5  H7   C22  H6   108.26  3.000
 6Q5  H8   C22  C4   110.66  3.000
 6Q5  H7   C22  C4   112.93  3.000
 6Q5  H6   C22  C4   111.75  3.000
 6Q5  C6   C1   C2   110.21  3.000
 6Q5  C6   C1   C16  108.00  3.000
 6Q5  C2   C1   C16  110.18  3.000
 6Q5  C6   C1   C4   110.41  3.000
 6Q5  C2   C1   C4   108.31  3.000
 6Q5  C16  C1   C4   109.73  3.000
 6Q5  H11  C16  H10  106.89  3.000
 6Q5  H11  C16  H9   108.04  3.000
 6Q5  H10  C16  H9   106.36  3.000
 6Q5  H11  C16  C1   112.02  3.000
 6Q5  H10  C16  C1   111.57  3.000
 6Q5  H9   C16  C1   111.66  3.000
 6Q5  H13  C23  H12  106.35  3.000
 6Q5  H13  C23  C27  110.41  3.000
 6Q5  H12  C23  C27  108.20  3.000
 6Q5  H13  C23  C14  109.13  3.000
 6Q5  H12  C23  C14  108.37  3.000
 6Q5  C27  C23  C14  114.08  3.000
 6Q5  H15  C27  H14  105.89  3.000
 6Q5  H15  C27  C24  109.21  3.000
 6Q5  H14  C27  C24  109.64  3.000
 6Q5  H15  C27  C23  110.72  3.000
 6Q5  H14  C27  C23  109.55  3.000
 6Q5  C24  C27  C23  111.67  3.000
 6Q5  H16  C24  C21  107.78  3.000
 6Q5  H16  C24  C30  107.98  3.000
 6Q5  C21  C24  C30  113.04  3.000
 6Q5  H16  C24  C27  107.80  3.000
 6Q5  C30  C24  C27  109.89  3.000
 6Q5  C21  C24  C27  110.17  3.000
 6Q5  H19  C30  H18  107.19  3.000
 6Q5  H19  C30  H17  107.46  3.000
 6Q5  H18  C30  H17  107.75  3.000
 6Q5  H19  C30  C24  110.44  3.000
 6Q5  H18  C30  C24  112.79  3.000
 6Q5  H17  C30  C24  110.97  3.000
 6Q5  H20  C21  C10  109.72  3.000
 6Q5  H20  C21  C29  107.21  3.000
 6Q5  C10  C21  C29  111.16  3.000
 6Q5  H20  C21  C24  106.28  3.000
 6Q5  C29  C21  C24  111.51  3.000
 6Q5  C10  C21  C24  110.78  3.000
 6Q5  H23  C29  H22  107.26  3.000
 6Q5  H23  C29  H21  107.76  3.000
 6Q5  H22  C29  H21  107.43  3.000
 6Q5  H23  C29  C21  111.11  3.000
 6Q5  H22  C29  C21  111.33  3.000
 6Q5  H21  C29  C21  111.73  3.000
 6Q5  H24  C10  C7   106.21  3.000
 6Q5  H24  C10  C21  105.46  3.000
 6Q5  C7   C10  C21  113.79  3.000
 6Q5  H24  C10  C14  107.16  3.000
 6Q5  C21  C10  C14  113.18  3.000
 6Q5  C7   C10  C14  110.45  3.000
 6Q5  C17  C7   C10  118.84  3.000
 6Q5  C10  C7   C4   120.78  3.000
 6Q5  C17  C7   C4   120.36  3.000
 6Q5  H26  C17  C11  115.35  3.000
 6Q5  H26  C17  C7   118.28  3.000
 6Q5  C11  C17  C7   126.34  3.000
 6Q5  H29  C11  H28  104.97  3.000
 6Q5  H29  C11  C2   110.10  3.000
 6Q5  H28  C11  C2   111.13  3.000
 6Q5  H29  C11  C17  108.90  3.000
 6Q5  H28  C11  C17  107.60  3.000
 6Q5  C2   C11  C17  113.73  3.000
 6Q5  H30  C2   C3   102.77  3.000
 6Q5  H30  C2   C11  106.07  3.000
 6Q5  C3   C2   C11  113.31  3.000
 6Q5  H30  C2   C1   106.08  3.000
 6Q5  C3   C2   C1   117.72  3.000
 6Q5  C11  C2   C1   109.72  3.000
 6Q5  C5   C3   C13  108.28  3.000
 6Q5  C5   C3   C19  112.98  3.000
 6Q5  C13  C3   C19  107.41  3.000
 6Q5  C5   C3   C2   106.51  3.000
 6Q5  C13  C3   C2   107.20  3.000
 6Q5  C19  C3   C2   114.19  3.000
 6Q5  H33  C19  H32  106.44  3.000
 6Q5  H33  C19  H31  106.99  3.000
 6Q5  H32  C19  H31  106.11  3.000
 6Q5  H33  C19  C3   113.56  3.000
 6Q5  H32  C19  C3   111.25  3.000
 6Q5  H31  C19  C3   112.03  3.000
 6Q5  H35  C13  H34  106.13  3.000
 6Q5  H35  C13  C20  108.54  3.000
 6Q5  H34  C13  C20  109.17  3.000
 6Q5  H35  C13  C3   109.25  3.000
 6Q5  H34  C13  C3   110.23  3.000
 6Q5  C20  C13  C3   113.27  3.000
 6Q5  H37  C20  H36  105.79  3.000
 6Q5  H37  C20  C18  109.06  3.000
 6Q5  H36  C20  C18  109.95  3.000
 6Q5  H37  C20  C13  108.83  3.000
 6Q5  H36  C20  C13  111.46  3.000
 6Q5  C18  C20  C13  111.57  3.000
 6Q5  H38  C18  C9   106.09  3.000
 6Q5  H38  C18  O1   109.93  3.000
 6Q5  C9   C18  O1   109.08  3.000
 6Q5  H38  C18  C20  106.97  3.000
 6Q5  C9   C18  C20  113.27  3.000
 6Q5  O1   C18  C20  111.32  3.000
 6Q5  H39  O1   C18  107.89  3.000
 6Q5  C5   C9   C26  108.61  3.000
 6Q5  C26  C9   C25  107.62  3.000
 6Q5  C5   C9   C25  113.97  3.000
 6Q5  C26  C9   C18  107.36  3.000
 6Q5  C5   C9   C18  107.05  3.000
 6Q5  C25  C9   C18  111.99  3.000
 6Q5  H42  C25  H41  107.24  3.000
 6Q5  H42  C25  H40  107.19  3.000
 6Q5  H41  C25  H40  107.17  3.000
 6Q5  H42  C25  C9   113.64  3.000
 6Q5  H41  C25  C9   110.54  3.000
 6Q5  H40  C25  C9   110.76  3.000
 6Q5  H45  C26  H44  107.08  3.000
 6Q5  H45  C26  H43  107.83  3.000
 6Q5  H44  C26  H43  107.69  3.000
 6Q5  H45  C26  C9   110.81  3.000
 6Q5  H44  C26  C9   112.04  3.000
 6Q5  H43  C26  C9   111.19  3.000
 6Q5  H46  C5   C8   105.46  3.000
 6Q5  H46  C5   C9   103.77  3.000
 6Q5  C8   C5   C9   114.91  3.000
 6Q5  H46  C5   C3   104.31  3.000
 6Q5  C9   C5   C3   117.26  3.000
 6Q5  C8   C5   C3   109.65  3.000
 6Q5  H48  C8   H47  105.90  3.000
 6Q5  H48  C8   C6   108.38  3.000
 6Q5  H47  C8   C6   110.48  3.000
 6Q5  H48  C8   C5   110.93  3.000
 6Q5  H47  C8   C5   111.21  3.000
 6Q5  C6   C8   C5   109.84  3.000
 6Q5  H50  C6   H49  106.01  3.000
 6Q5  H50  C6   C8   109.80  3.000
 6Q5  H49  C6   C8   106.90  3.000
 6Q5  H50  C6   C1   109.36  3.000
 6Q5  H49  C6   C1   110.72  3.000
 6Q5  C8   C6   C1   113.75  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
 6Q5  Var_01  C4   C12  C15  C14   54.12  30.0  1
 6Q5  Var_02  C24  C27  C23  C14   54.80  30.0  1
 6Q5  Var_03  C11  C17  C7   C4     2.25  30.0  1
 6Q5  Var_04  C5   C8   C6   C1    58.33  30.0  1
 6Q5  Var_05  C2   C11  C17  C7    -7.72  30.0  1
 6Q5  Var_06  C18  C20  C13  C3   -55.92  30.0  1
 6Q5  Var_07  H40  C25  C9   C18   68.88  30.0  3
 6Q5  Var_08  H43  C26  C9   C18   64.82  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
 6Q5  chir_01  C14  C10  C15  C23  negativ
 6Q5  chir_02  C4   C12  C7   C1   positiv
 6Q5  chir_03  C1   C2   C4   C6   positiv
 6Q5  chir_04  C24  C21  C27  C30  negativ
 6Q5  chir_05  C21  C24  C29  C10  positiv
 6Q5  chir_06  C10  C21  C14  C7   positiv
 6Q5  chir_07  C2   C11  C3   C1   positiv
 6Q5  chir_08  C3   C13  C2   C5   positiv
 6Q5  chir_09  C18  O1   C9   C20  positiv
 6Q5  chir_10  C5   C3   C8   C9   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
 6Q5  plan-1  O3   0.020
 6Q5  plan-1  C28  0.020
 6Q5  plan-1  O2   0.020
 6Q5  plan-1  C14  0.020

