# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Tue Mar  8 16:58:50 2022
#   Inital geometry file: a 157 line input string
#   Ligand name: (1~{R},2~{S},4~{S},5'~{R},6~{R},7~{S},8~{R},9~{S},10~{R},12~{S},13~{S},16~{S},18~{S})-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.0^{2,9}.0^{4,8}.0^{13,18}]icosane-6,2'-oxane]-10,16-diol
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: C[C@@H]1CC[C@@]2(OC1)O[C@H]3C[C@H]4[C@@H]5CC[C@H]6C[C@@H](O)CC[C@]6(C)[C@H]5C[C@@H](O)[C@]4(C)[C@H]3[C@@H]2C
#
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
 82R  82R  (1~{R},2~{S},4~{S},5'~{R},6~{R},7~{S},8~{R},9~{S},10~{R},12~{S},13~{S},16~{S},18~{S})-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.0^{2,9}.0^{4,8}.0^{13,18}]icosane-6,2'-oxane]-10,16-diol  ligand  75  31  .  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_82R
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
 82R  C5   C  CT    0  -0.058   0.4644   0.7289   0.2491
 82R  C6   C  CH1   0  -0.204  -0.1618  -0.5052  -0.4262
 82R  O1   O  O2    0  -0.525   3.2744  -1.0042   0.2136
 82R  C7   C  CH1   0  -0.263   1.8428   0.7503  -0.4524
 82R  C8   C  CH1   0  -0.221  -1.5634  -0.8438   0.0559
 82R  C9   C  CH1   0  -0.187  -2.4740   0.3743  -0.1947
 82R  C10  C  CH1   0   0.085   2.1925  -0.7428  -0.6652
 82R  C11  C  CT    0  -0.046  -3.9375   0.1108   0.2474
 82R  C12  C  CH2   0  -0.488   0.9394  -1.5609  -0.3415
 82R  C13  C  CH1   0   0.117  -0.4324   1.9132  -0.0858
 82R  C14  C  CH2   0  -0.492  -1.8696   1.6630   0.3786
 82R  C15  C  CH1   0  -0.259   3.0663   1.3196   0.2780
 82R  O2   O  OH1   0  -0.670   0.1051   3.0888   0.4848
 82R  C27  C  CH1   0   0.086  -6.7672  -0.2183  -0.7097
 82R  C25  C  CH2   0  -0.478  -6.3224   1.0330   0.0350
 82R  C21  C  CH2   0  -0.430  -4.8310   1.2984  -0.1522
 82R  C23  C  CH3   0  -0.689  -4.0241  -0.1020   1.7633
 82R  C20  C  CH3   0  -0.708   0.5988   0.5460   1.7642
 82R  C22  C  CH2   0  -0.450  -5.9180  -1.4121  -0.3092
 82R  C16  C  CH1   0  -0.210  -4.4358  -1.1269  -0.5356
 82R  C19  C  CH2   0  -0.419  -3.5681  -2.3561  -0.2924
 82R  C17  C  CH2   0  -0.419  -2.1122  -2.0838  -0.6450
 82R  C24  C  CH3   0  -0.661   3.5776   2.6371  -0.2804
 82R  C18  C  CT    0   0.537   4.0725   0.1518   0.2547
 82R  C26  C  CH2   0  -0.470   4.9776   0.0787   1.4760
 82R  C28  C  CH2   0  -0.432   6.0381  -1.0073   1.3352
 82R  C30  C  CH1   0  -0.264   6.7937  -0.8515   0.0183
 82R  C31  C  CH3   0  -0.662   7.7718  -1.9928  -0.2177
 82R  C29  C  CH2   0  -0.161   5.7873  -0.7672  -1.1193
 82R  O3   O  O2    0  -0.515   4.8331   0.2611  -0.9235
 82R  H1   H  HCH1  0   0.214  -0.2604  -0.2516  -1.4941
 82R  H2   H  HCH1  0   0.233   1.7181   1.2408  -1.4239
 82R  H3   H  HCH1  0   0.213  -1.5268  -1.0500   1.1315
 82R  H4   H  HCH1  0   0.202  -2.5126   0.5036  -1.2880
 82R  H5   H  HCH1  0   0.219   2.5034  -0.9261  -1.7001
 82R  H6   H  HCH2  0   0.227   1.0007  -1.9980   0.6585
 82R  H7   H  HCH2  0   0.242   0.7907  -2.3806  -1.0452
 82R  H8   H  HCH1  0   0.185  -0.4450   2.0047  -1.1850
 82R  H9   H  HCH2  0   0.235  -2.4762   2.5191   0.0667
 82R  H10  H  HCH2  0   0.223  -1.8985   1.6508   1.4716
 82R  H11  H  HCH1  0   0.243   2.8253   1.4860   1.3308
 82R  H12  H  HOH1  0   0.444  -0.4680   3.8252   0.2489
 82R  H14  H  HCH1  0   0.180  -6.6086  -0.0434  -1.7866
 82R  H15  H  HCH2  0   0.231  -6.8892   1.8991  -0.3227
 82R  H16  H  HCH2  0   0.218  -6.5663   0.9239   1.0961
 82R  H17  H  HCH2  0   0.232  -4.5582   2.1911   0.4153
 82R  H18  H  HCH2  0   0.217  -4.6415   1.5376  -1.2060
 82R  H19  H  HCH3  0   0.230  -3.6866   0.7854   2.3007
 82R  H20  H  HCH3  0   0.234  -5.0428  -0.3002   2.0946
 82R  H21  H  HCH3  0   0.231  -3.4169  -0.9375   2.1106
 82R  H22  H  HCH3  0   0.240   0.9393   1.4617   2.2469
 82R  H23  H  HCH3  0   0.238  -0.3443   0.2728   2.2354
 82R  H24  H  HCH3  0   0.234   1.3161  -0.2352   2.0146
 82R  H25  H  HCH2  0   0.216  -6.1086  -1.6694   0.7380
 82R  H26  H  HCH2  0   0.229  -6.2107  -2.2849  -0.9018
 82R  H27  H  HCH1  0   0.207  -4.3248  -0.8714  -1.6011
 82R  H28  H  HCH2  0   0.212  -3.6489  -2.6806   0.7499
 82R  H29  H  HCH2  0   0.223  -3.9448  -3.1892  -0.8939
 82R  H30  H  HCH2  0   0.202  -2.0250  -1.9425  -1.7296
 82R  H31  H  HCH2  0   0.230  -1.4988  -2.9544  -0.3974
 82R  H32  H  HCH3  0   0.231   2.8168   3.4059  -0.1453
 82R  H33  H  HCH3  0   0.220   4.4799   2.9704   0.2354
 82R  H34  H  HCH3  0   0.219   3.8012   2.5740  -1.3449
 82R  H35  H  HCH2  0   0.231   5.4646   1.0517   1.5939
 82R  H36  H  HCH2  0   0.237   4.3680  -0.0763   2.3690
 82R  H37  H  HCH2  0   0.234   6.7317  -0.9655   2.1787
 82R  H38  H  HCH2  0   0.217   5.5700  -1.9971   1.3660
 82R  H39  H  HCH1  0   0.222   7.3551   0.0906   0.0491
 82R  H40  H  HCH3  0   0.217   7.2515  -2.9526  -0.2604
 82R  H41  H  HCH3  0   0.228   8.3175  -1.8706  -1.1551
 82R  H42  H  HCH3  0   0.231   8.5064  -2.0518   0.5865
 82R  H43  H  HCH2  0   0.228   6.2876  -0.5395  -2.0632
 82R  H44  H  HCH2  0   0.194   5.2932  -1.7408  -1.2404
 82R  O4   O  OH1   0  -0.680  -8.1247  -0.5347  -0.4645
 82R  H13  H  HOH1  0   0.444  -8.6596   0.2185  -0.7337

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
 82R  C25  C21  single  1.526  0.020  1.526
 82R  C25  C27  single  1.523  0.020  1.523
 82R  O2   C13  single  1.413  0.020  1.413
 82R  C21  C11  single  1.539  0.020  1.539
 82R  C14  C13  single  1.531  0.020  1.531
 82R  C14  C9   single  1.535  0.020  1.535
 82R  O4   C27  single  1.415  0.020  1.415
 82R  C27  C22  single  1.519  0.020  1.519
 82R  C13  C5   single  1.523  0.020  1.523
 82R  C23  C11  single  1.533  0.020  1.533
 82R  C11  C9   single  1.551  0.020  1.551
 82R  C11  C16  single  1.547  0.020  1.547
 82R  C9   C8   single  1.541  0.020  1.541
 82R  C24  C15  single  1.519  0.020  1.519
 82R  C22  C16  single  1.526  0.020  1.526
 82R  C5   C20  single  1.532  0.020  1.532
 82R  C5   C7   single  1.547  0.020  1.547
 82R  C5   C6   single  1.540  0.020  1.540
 82R  C16  C19  single  1.524  0.020  1.524
 82R  C15  C7   single  1.535  0.020  1.535
 82R  C15  C18  single  1.542  0.020  1.542
 82R  C7   C10  single  1.548  0.020  1.548
 82R  C8   C6   single  1.520  0.020  1.520
 82R  C8   C17  single  1.526  0.020  1.526
 82R  C6   C12  single  1.528  0.020  1.528
 82R  C19  C17  single  1.522  0.020  1.522
 82R  C18  C26  single  1.522  0.020  1.522
 82R  C18  O3   single  1.407  0.020  1.407
 82R  C18  O1   single  1.405  0.020  1.405
 82R  C26  C28  single  1.524  0.020  1.524
 82R  C10  C12  single  1.531  0.020  1.531
 82R  C10  O1   single  1.418  0.020  1.418
 82R  O3   C29  single  1.416  0.020  1.416
 82R  C28  C30  single  1.526  0.020  1.526
 82R  C29  C30  single  1.521  0.020  1.521
 82R  C30  C31  single  1.522  0.020  1.522
 82R  C6   H1   single  0.970  0.020  1.090
 82R  C7   H2   single  0.970  0.020  1.090
 82R  C8   H3   single  0.970  0.020  1.090
 82R  C9   H4   single  0.970  0.020  1.090
 82R  C10  H5   single  0.970  0.020  1.090
 82R  C12  H6   single  0.970  0.020  1.090
 82R  C12  H7   single  0.970  0.020  1.090
 82R  C13  H8   single  0.970  0.020  1.090
 82R  C14  H9   single  0.970  0.020  1.090
 82R  C14  H10  single  0.970  0.020  1.090
 82R  C15  H11  single  0.970  0.020  1.090
 82R  O2   H12  single  0.850  0.020  0.980
 82R  O4   H13  single  0.850  0.020  0.980
 82R  C27  H14  single  0.970  0.020  1.090
 82R  C25  H15  single  0.970  0.020  1.090
 82R  C25  H16  single  0.970  0.020  1.090
 82R  C21  H17  single  0.970  0.020  1.090
 82R  C21  H18  single  0.970  0.020  1.090
 82R  C23  H19  single  0.970  0.020  1.090
 82R  C23  H20  single  0.970  0.020  1.090
 82R  C23  H21  single  0.970  0.020  1.090
 82R  C20  H22  single  0.970  0.020  1.090
 82R  C20  H23  single  0.970  0.020  1.090
 82R  C20  H24  single  0.970  0.020  1.090
 82R  C22  H25  single  0.970  0.020  1.090
 82R  C22  H26  single  0.970  0.020  1.090
 82R  C16  H27  single  0.970  0.020  1.090
 82R  C19  H28  single  0.970  0.020  1.090
 82R  C19  H29  single  0.970  0.020  1.090
 82R  C17  H30  single  0.970  0.020  1.090
 82R  C17  H31  single  0.970  0.020  1.090
 82R  C24  H32  single  0.970  0.020  1.090
 82R  C24  H33  single  0.970  0.020  1.090
 82R  C24  H34  single  0.970  0.020  1.090
 82R  C26  H35  single  0.970  0.020  1.090
 82R  C26  H36  single  0.970  0.020  1.090
 82R  C28  H37  single  0.970  0.020  1.090
 82R  C28  H38  single  0.970  0.020  1.090
 82R  C30  H39  single  0.970  0.020  1.090
 82R  C31  H40  single  0.970  0.020  1.090
 82R  C31  H41  single  0.970  0.020  1.090
 82R  C31  H42  single  0.970  0.020  1.090
 82R  C29  H43  single  0.970  0.020  1.090
 82R  C29  H44  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
 82R  C20  C5   C13  111.22  3.000
 82R  C20  C5   C7   111.84  3.000
 82R  C13  C5   C7   114.47  3.000
 82R  C7   C5   C6   100.06  3.000
 82R  C20  C5   C6   111.94  3.000
 82R  C13  C5   C6   106.70  3.000
 82R  H1   C6   C12  106.09  3.000
 82R  H1   C6   C8   106.03  3.000
 82R  C12  C6   C8   119.53  3.000
 82R  H1   C6   C5   106.08  3.000
 82R  C12  C6   C5   103.67  3.000
 82R  C8   C6   C5   114.48  3.000
 82R  C18  O1   C10  107.44  3.000
 82R  H2   C7   C15  110.29  3.000
 82R  H2   C7   C10  109.61  3.000
 82R  C15  C7   C10  104.07  3.000
 82R  H2   C7   C5   107.88  3.000
 82R  C10  C7   C5   104.50  3.000
 82R  C15  C7   C5   119.99  3.000
 82R  H3   C8   C17  108.05  3.000
 82R  H3   C8   C9   109.15  3.000
 82R  C17  C8   C9   110.79  3.000
 82R  H3   C8   C6   108.81  3.000
 82R  C17  C8   C6   111.52  3.000
 82R  C9   C8   C6   108.48  3.000
 82R  H4   C9   C14  106.62  3.000
 82R  H4   C9   C11  105.65  3.000
 82R  C14  C9   C11  114.07  3.000
 82R  H4   C9   C8   105.95  3.000
 82R  C11  C9   C8   112.13  3.000
 82R  C14  C9   C8   111.73  3.000
 82R  H5   C10  C12  110.02  3.000
 82R  H5   C10  C7   110.80  3.000
 82R  C12  C10  C7   107.54  3.000
 82R  H5   C10  O1   109.75  3.000
 82R  C12  C10  O1   113.26  3.000
 82R  C7   C10  O1   105.36  3.000
 82R  C16  C11  C23  111.79  3.000
 82R  C16  C11  C21  107.40  3.000
 82R  C23  C11  C21  109.33  3.000
 82R  C16  C11  C9   107.19  3.000
 82R  C23  C11  C9   111.01  3.000
 82R  C21  C11  C9   110.03  3.000
 82R  H7   C12  H6   107.30  3.000
 82R  H7   C12  C10  112.13  3.000
 82R  H6   C12  C10  111.17  3.000
 82R  H7   C12  C6   112.67  3.000
 82R  H6   C12  C6   111.56  3.000
 82R  C10  C12  C6   102.06  3.000
 82R  H8   C13  O2   109.74  3.000
 82R  H8   C13  C14  107.77  3.000
 82R  O2   C13  C14  111.75  3.000
 82R  H8   C13  C5   106.88  3.000
 82R  C14  C13  C5   111.04  3.000
 82R  O2   C13  C5   109.52  3.000
 82R  H10  C14  H9   106.20  3.000
 82R  H10  C14  C13  109.26  3.000
 82R  H9   C14  C13  107.82  3.000
 82R  H10  C14  C9   110.71  3.000
 82R  H9   C14  C9   109.39  3.000
 82R  C13  C14  C9   113.18  3.000
 82R  H11  C15  C18  105.89  3.000
 82R  H11  C15  C24  107.24  3.000
 82R  C18  C15  C24  115.57  3.000
 82R  H11  C15  C7   109.83  3.000
 82R  C18  C15  C7   103.42  3.000
 82R  C24  C15  C7   114.52  3.000
 82R  H12  O2   C13  108.13  3.000
 82R  H14  C27  C22  107.57  3.000
 82R  H14  C27  C25  107.78  3.000
 82R  C22  C27  C25  110.71  3.000
 82R  H14  C27  O4   110.05  3.000
 82R  C22  C27  O4   108.36  3.000
 82R  C25  C27  O4   112.28  3.000
 82R  H16  C25  H15  106.27  3.000
 82R  H16  C25  C21  110.73  3.000
 82R  H15  C25  C21  109.16  3.000
 82R  H16  C25  C27  109.11  3.000
 82R  H15  C25  C27  109.82  3.000
 82R  C21  C25  C27  111.62  3.000
 82R  H18  C21  H17  106.12  3.000
 82R  H18  C21  C25  108.93  3.000
 82R  H17  C21  C25  108.81  3.000
 82R  H18  C21  C11  108.51  3.000
 82R  H17  C21  C11  110.53  3.000
 82R  C25  C21  C11  113.66  3.000
 82R  H21  C23  H20  106.54  3.000
 82R  H21  C23  H19  107.11  3.000
 82R  H20  C23  H19  106.70  3.000
 82R  H21  C23  C11  112.96  3.000
 82R  H20  C23  C11  112.26  3.000
 82R  H19  C23  C11  110.90  3.000
 82R  H24  C20  H23  106.90  3.000
 82R  H24  C20  H22  107.16  3.000
 82R  H23  C20  H22  106.84  3.000
 82R  H24  C20  C5   111.75  3.000
 82R  H23  C20  C5   112.45  3.000
 82R  H22  C20  C5   111.41  3.000
 82R  H26  C22  H25  106.48  3.000
 82R  H26  C22  C16  109.17  3.000
 82R  H25  C22  C16  110.78  3.000
 82R  H26  C22  C27  109.53  3.000
 82R  H25  C22  C27  109.85  3.000
 82R  C16  C22  C27  110.92  3.000
 82R  H27  C16  C19  106.50  3.000
 82R  H27  C16  C22  106.54  3.000
 82R  C19  C16  C22  112.24  3.000
 82R  H27  C16  C11  105.76  3.000
 82R  C19  C16  C11  112.40  3.000
 82R  C22  C16  C11  112.79  3.000
 82R  H29  C19  H28  105.80  3.000
 82R  H29  C19  C17  109.75  3.000
 82R  H28  C19  C17  110.13  3.000
 82R  H29  C19  C16  109.29  3.000
 82R  H28  C19  C16  110.42  3.000
 82R  C17  C19  C16  111.30  3.000
 82R  H31  C17  H30  106.36  3.000
 82R  H31  C17  C19  109.98  3.000
 82R  H30  C17  C19  109.14  3.000
 82R  H31  C17  C8   109.94  3.000
 82R  H30  C17  C8   108.71  3.000
 82R  C19  C17  C8   112.50  3.000
 82R  H34  C24  H33  108.04  3.000
 82R  H34  C24  H32  107.77  3.000
 82R  H33  C24  H32  107.64  3.000
 82R  H34  C24  C15  112.20  3.000
 82R  H33  C24  C15  111.67  3.000
 82R  H32  C24  C15  109.34  3.000
 82R  O3   C18  C26  110.75  3.000
 82R  O3   C18  C15  107.86  3.000
 82R  C26  C18  C15  114.35  3.000
 82R  O3   C18  O1   110.28  3.000
 82R  C26  C18  O1   108.76  3.000
 82R  C15  C18  O1   104.65  3.000
 82R  H36  C26  H35  106.64  3.000
 82R  H36  C26  C28  111.26  3.000
 82R  H35  C26  C28  109.50  3.000
 82R  H36  C26  C18  109.33  3.000
 82R  H35  C26  C18  107.96  3.000
 82R  C28  C26  C18  111.95  3.000
 82R  H38  C28  H37  106.50  3.000
 82R  H38  C28  C30  109.15  3.000
 82R  H37  C28  C30  110.36  3.000
 82R  H38  C28  C26  110.11  3.000
 82R  H37  C28  C26  110.06  3.000
 82R  C30  C28  C26  110.57  3.000
 82R  H39  C30  C29  108.17  3.000
 82R  H39  C30  C31  108.64  3.000
 82R  C29  C30  C31  110.54  3.000
 82R  H39  C30  C28  108.47  3.000
 82R  C31  C30  C28  112.06  3.000
 82R  C29  C30  C28  108.87  3.000
 82R  H42  C31  H41  107.61  3.000
 82R  H42  C31  H40  107.58  3.000
 82R  H41  C31  H40  107.63  3.000
 82R  H42  C31  C30  111.04  3.000
 82R  H41  C31  C30  111.75  3.000
 82R  H40  C31  C30  111.04  3.000
 82R  H44  C29  H43  107.19  3.000
 82R  H44  C29  O3   110.83  3.000
 82R  H43  C29  O3   106.07  3.000
 82R  H44  C29  C30  109.32  3.000
 82R  H43  C29  C30  110.78  3.000
 82R  O3   C29  C30  112.49  3.000
 82R  C29  O3   C18  115.06  3.000
 82R  H13  O4   C27  108.05  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
 82R  Var_01  C16  C19  C17  C8    53.15  30.0  1
 82R  Var_02  C27  C25  C21  C11  -55.25  30.0  1
 82R  Var_03  C30  C28  C26  C18   52.03  30.0  1
 82R  Var_04  C30  C29  O3   C18  -58.68  30.0  1

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
 82R  chir_01  C5   C13  C7   C6   positiv
 82R  chir_02  C6   C5   C8   C12  positiv
 82R  chir_03  C7   C5   C15  C10  negativ
 82R  chir_04  C8   C17  C6   C9   negativ
 82R  chir_05  C9   C14  C11  C8   positiv
 82R  chir_06  C10  O1   C12  C7   negativ
 82R  chir_07  C11  C21  C9   C16  positiv
 82R  chir_08  C13  O2   C14  C5   positiv
 82R  chir_09  C15  C24  C7   C18  negativ
 82R  chir_10  C27  C25  O4   C22  positiv
 82R  chir_11  C16  C19  C22  C11  negativ
 82R  chir_12  C18  C26  O3   O1   negativ
 82R  chir_13  C30  C28  C29  C31  positiv

