# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Sun May 10 18:58:36 2020
#   Inital geometry file: a 175 line input string
#   Ligand name: (2R)-2-{4-[3-(4-{[(2R)-2-hydroxy-3,3-dimethylbutyl]oxy}-3-methylphenyl)pentan-3-yl]-2-methylphenoxy}butane-1,4-diol
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CCC(CC)(c1ccc(OC[C@H](O)C(C)(C)C)c(C)c1)c2ccc(O[C@@H](CO)CCO)c(C)c2
#
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
 YR4  YR4  (2R)-2-{4-[3-(4-{[(2R)-2-hydroxy-3,3-dimethylbutyl]oxy}-3-methylphenyl)pentan-3-yl]-2-methylphenoxy}butane-1,4-diol  ligand  78  34  .  2021-08-25  2021-08-25  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_YR4
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
 YR4  C1    C  CR16  0  -0.299  -1.7258  -0.5711  -0.6294
 YR4  C2    C  CR16  0  -0.367  -2.8034   0.2978  -0.7480
 YR4  C3    C  CR6   0   0.344  -3.9627   0.0796  -0.0127
 YR4  C4    C  CR6   0   0.008  -4.0408  -1.0340   0.8345
 YR4  C5    C  CR16  0  -0.361  -2.9444  -1.8807   0.9227
 YR4  C6    C  CR6   0   0.147  -1.7595  -1.6746   0.2144
 YR4  C7    C  CT    0  -0.194  -0.6114  -2.6808   0.2612
 YR4  C8    C  CR6   0   0.146   0.7447  -2.0025   0.0772
 YR4  C9    C  CR16  0  -0.295   1.0185  -0.7692   0.6570
 YR4  C10   C  CR16  0  -0.365   1.8019  -2.6300  -0.5847
 YR4  C11   C  CR6   0   0.015   3.0667  -2.0689  -0.7013
 YR4  C12   C  CR6   0   0.333   3.2978  -0.8164  -0.1185
 YR4  C13   C  CR16  0  -0.373   2.2714  -0.1765   0.5664
 YR4  C14   C  CH2   0  -0.409  -0.5548  -3.4573   1.6028
 YR4  C15   C  CH3   0  -0.670  -0.3546  -2.6371   2.8683
 YR4  C16   C  CH2   0  -0.412  -0.9007  -3.7439  -0.8294
 YR4  C17   C  CH3   0  -0.668  -0.9804  -3.2532  -2.2674
 YR4  C18   C  CH3   0  -0.713  -5.2826  -1.2897   1.6367
 YR4  C19   C  CH3   0  -0.716   4.1632  -2.7743  -1.4441
 YR4  O20   O  O2    0  -0.466   4.5394  -0.3115  -0.2729
 YR4  O21   O  O2    0  -0.480  -5.0527   0.8740  -0.0281
 YR4  C22   C  CH2   0  -0.200   4.8398   0.9479   0.2957
 YR4  C23   C  CH1   0   0.045   6.2883   1.2726  -0.0426
 YR4  C24   C  CT    0  -0.132   6.6982   2.7165   0.3341
 YR4  O25   O  OH1   0  -0.661   7.1496   0.2994   0.5045
 YR4  C26   C  CH3   0  -0.670   6.5387   2.9811   1.8340
 YR4  C27   C  CH3   0  -0.634   8.1631   2.9265  -0.0586
 YR4  C28   C  CH3   0  -0.654   5.8488   3.7203  -0.4510
 YR4  C29   C  CH1   0  -0.025  -5.1241   2.0137  -0.8750
 YR4  C30   C  CH2   0  -0.469  -6.1634   2.9476  -0.2740
 YR4  C31   C  CH2   0  -0.174  -5.4453   1.6240  -2.3079
 YR4  C32   C  CH2   0  -0.139  -5.7726   3.4440   1.1062
 YR4  O33   O  OH1   0  -0.668  -6.7013   0.9933  -2.3519
 YR4  O34   O  OH1   0  -0.675  -6.7318   4.3926   1.5239
 YR4  H1    H  HCR6  0   0.252  -0.8438  -0.3682  -1.2230
 YR4  H2    H  HCR6  0   0.268  -2.7097   1.1368  -1.4236
 YR4  H5    H  HCR6  0   0.236  -3.0378  -2.7384   1.5776
 YR4  H9    H  HCR6  0   0.253   0.2442  -0.2395   1.1963
 YR4  H10   H  HCR6  0   0.238   1.6530  -3.6034  -1.0361
 YR4  H13   H  HCR6  0   0.270   2.4231   0.7857   1.0365
 YR4  H14   H  HCH2  0   0.224  -1.4621  -4.0600   1.7024
 YR4  H14A  H  HCH2  0   0.235   0.2611  -4.1809   1.5173
 YR4  H15   H  HCH3  0   0.232  -0.4070  -3.2848   3.7444
 YR4  H15A  H  HCH3  0   0.228   0.6180  -2.1466   2.8838
 YR4  H15B  H  HCH3  0   0.222  -1.1161  -1.8646   2.9860
 YR4  H16   H  HCH2  0   0.224  -0.1575  -4.5434  -0.7574
 YR4  H16A  H  HCH2  0   0.236  -1.8532  -4.2119  -0.5657
 YR4  H17   H  HCH3  0   0.231  -1.1543  -4.0950  -2.9388
 YR4  H17A  H  HCH3  0   0.228  -1.7981  -2.5467  -2.4086
 YR4  H17B  H  HCH3  0   0.221  -0.0618  -2.7622  -2.5907
 YR4  H18   H  HCH3  0   0.240  -6.1695  -1.3599   1.0050
 YR4  H18A  H  HCH3  0   0.239  -5.1955  -2.2206   2.1957
 YR4  H18B  H  HCH3  0   0.240  -5.4702  -0.4894   2.3558
 YR4  H19   H  HCH3  0   0.240   4.4780  -2.2130  -2.3260
 YR4  H19A  H  HCH3  0   0.241   5.0510  -2.9143  -0.8257
 YR4  H19B  H  HCH3  0   0.240   3.8321  -3.7558  -1.7805
 YR4  H22   H  HCH2  0   0.230   4.1685   1.7145  -0.1031
 YR4  H22A  H  HCH2  0   0.220   4.6963   0.9179   1.3837
 YR4  H23   H  HCH1  0   0.230   6.4028   1.1831  -1.1297
 YR4  HO25  H  HOH1  0   0.441   7.0651   0.3149   1.4638
 YR4  H26   H  HCH3  0   0.223   7.1525   2.3118   2.4413
 YR4  H26A  H  HCH3  0   0.239   6.8573   3.9977   2.0701
 YR4  H26B  H  HCH3  0   0.232   5.5037   2.8832   2.1674
 YR4  H27   H  HCH3  0   0.221   8.3152   2.7410  -1.1245
 YR4  H27A  H  HCH3  0   0.224   8.4646   3.9564   0.1431
 YR4  H27B  H  HCH3  0   0.228   8.8357   2.2714   0.4943
 YR4  H28   H  HCH3  0   0.229   4.7965   3.6989  -0.1650
 YR4  H28A  H  HCH3  0   0.234   6.2077   4.7354  -0.2736
 YR4  H28B  H  HCH3  0   0.228   5.9069   3.5347  -1.5262
 YR4  H29   H  HCH1  0   0.236  -4.1612   2.5415  -0.8861
 YR4  H30   H  HCH2  0   0.234  -6.2589   3.8049  -0.9461
 YR4  H30A  H  HCH2  0   0.240  -7.1391   2.4579  -0.2353
 YR4  H31   H  HCH2  0   0.211  -5.4202   2.5427  -2.9085
 YR4  H31A  H  HCH2  0   0.216  -4.6558   0.9721  -2.7032
 YR4  H32   H  HCH2  0   0.200  -5.7188   2.6018   1.8049
 YR4  H32A  H  HCH2  0   0.187  -4.7669   3.8855   1.0596
 YR4  HO33  H  HOH1  0   0.458  -6.9159   0.8202  -3.2726
 YR4  HO34  H  HOH1  0   0.453  -6.5150   4.6618   2.4207

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
 YR4  C1   C2    aromatic  1.389  0.020  1.389
 YR4  C1   C6    aromatic  1.390  0.020  1.390
 YR4  C2   C3    aromatic  1.390  0.020  1.390
 YR4  C3   C4    aromatic  1.401  0.020  1.401
 YR4  C3   O21   single    1.349  0.020  1.349
 YR4  C4   C5    aromatic  1.388  0.020  1.388
 YR4  C4   C18   single    1.500  0.020  1.500
 YR4  C5   C6    aromatic  1.396  0.020  1.396
 YR4  C6   C7    single    1.527  0.020  1.527
 YR4  C7   C8    single    1.527  0.020  1.527
 YR4  C7   C14   single    1.551  0.020  1.551
 YR4  C7   C16   single    1.550  0.020  1.550
 YR4  C8   C9    aromatic  1.390  0.020  1.390
 YR4  C8   C10   aromatic  1.396  0.020  1.396
 YR4  C9   C13   aromatic  1.389  0.020  1.389
 YR4  C10  C11   aromatic  1.389  0.020  1.389
 YR4  C11  C12   aromatic  1.401  0.020  1.401
 YR4  C11  C19   single    1.501  0.020  1.501
 YR4  C12  C13   aromatic  1.390  0.020  1.390
 YR4  C12  O20   single    1.349  0.020  1.349
 YR4  C14  C15   single    1.521  0.020  1.521
 YR4  C16  C17   single    1.522  0.020  1.522
 YR4  O20  C22   single    1.414  0.020  1.414
 YR4  O21  C29   single    1.422  0.020  1.422
 YR4  C22  C23   single    1.522  0.020  1.522
 YR4  C23  C24   single    1.548  0.020  1.548
 YR4  C23  O25   single    1.410  0.020  1.410
 YR4  C24  C26   single    1.531  0.020  1.531
 YR4  C24  C27   single    1.531  0.020  1.531
 YR4  C24  C28   single    1.532  0.020  1.532
 YR4  C29  C30   single    1.521  0.020  1.521
 YR4  C29  C31   single    1.519  0.020  1.519
 YR4  C30  C32   single    1.518  0.020  1.518
 YR4  C31  O33   single    1.406  0.020  1.406
 YR4  C32  O34   single    1.412  0.020  1.412
 YR4  C1   H1    single    0.930  0.020  1.080
 YR4  C2   H2    single    0.930  0.020  1.080
 YR4  C5   H5    single    0.930  0.020  1.080
 YR4  C9   H9    single    0.930  0.020  1.080
 YR4  C10  H10   single    0.930  0.020  1.080
 YR4  C13  H13   single    0.930  0.020  1.080
 YR4  C14  H14   single    0.970  0.020  1.090
 YR4  C14  H14A  single    0.970  0.020  1.090
 YR4  C15  H15   single    0.970  0.020  1.090
 YR4  C15  H15A  single    0.970  0.020  1.090
 YR4  C15  H15B  single    0.970  0.020  1.090
 YR4  C16  H16   single    0.970  0.020  1.090
 YR4  C16  H16A  single    0.970  0.020  1.090
 YR4  C17  H17   single    0.970  0.020  1.090
 YR4  C17  H17A  single    0.970  0.020  1.090
 YR4  C17  H17B  single    0.970  0.020  1.090
 YR4  C18  H18   single    0.970  0.020  1.090
 YR4  C18  H18A  single    0.970  0.020  1.090
 YR4  C18  H18B  single    0.970  0.020  1.090
 YR4  C19  H19   single    0.970  0.020  1.090
 YR4  C19  H19A  single    0.970  0.020  1.090
 YR4  C19  H19B  single    0.970  0.020  1.090
 YR4  C22  H22   single    0.970  0.020  1.090
 YR4  C22  H22A  single    0.970  0.020  1.090
 YR4  C23  H23   single    0.970  0.020  1.090
 YR4  O25  HO25  single    0.850  0.020  0.980
 YR4  C26  H26   single    0.970  0.020  1.090
 YR4  C26  H26A  single    0.970  0.020  1.090
 YR4  C26  H26B  single    0.970  0.020  1.090
 YR4  C27  H27   single    0.970  0.020  1.090
 YR4  C27  H27A  single    0.970  0.020  1.090
 YR4  C27  H27B  single    0.970  0.020  1.090
 YR4  C28  H28   single    0.970  0.020  1.090
 YR4  C28  H28A  single    0.970  0.020  1.090
 YR4  C28  H28B  single    0.970  0.020  1.090
 YR4  C29  H29   single    0.970  0.020  1.090
 YR4  C30  H30   single    0.970  0.020  1.090
 YR4  C30  H30A  single    0.970  0.020  1.090
 YR4  C31  H31   single    0.970  0.020  1.090
 YR4  C31  H31A  single    0.970  0.020  1.090
 YR4  C32  H32   single    0.970  0.020  1.090
 YR4  C32  H32A  single    0.970  0.020  1.090
 YR4  O33  HO33  single    0.850  0.020  0.980
 YR4  O34  HO34  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
 YR4  H1    C1   C6    120.11  3.000
 YR4  H1    C1   C2    117.90  3.000
 YR4  C6    C1   C2    121.99  3.000
 YR4  H2    C2   C3    121.64  3.000
 YR4  H2    C2   C1    118.13  3.000
 YR4  C3    C2   C1    120.23  3.000
 YR4  O21   C3   C4    115.46  3.000
 YR4  O21   C3   C2    125.13  3.000
 YR4  C4    C3   C2    119.41  3.000
 YR4  C18   C4   C5    121.05  3.000
 YR4  C18   C4   C3    120.32  3.000
 YR4  C5    C4   C3    118.63  3.000
 YR4  H5    C5   C6    119.80  3.000
 YR4  H5    C5   C4    116.96  3.000
 YR4  C6    C5   C4    123.24  3.000
 YR4  C7    C6   C5    121.69  3.000
 YR4  C7    C6   C1    121.57  3.000
 YR4  C5    C6   C1    116.49  3.000
 YR4  C16   C7   C14   105.78  3.000
 YR4  C16   C7   C8    112.67  3.000
 YR4  C14   C7   C8    107.10  3.000
 YR4  C16   C7   C6    106.86  3.000
 YR4  C14   C7   C6    112.57  3.000
 YR4  C8    C7   C6    111.78  3.000
 YR4  C10   C8   C9    116.58  3.000
 YR4  C10   C8   C7    121.99  3.000
 YR4  C9    C8   C7    121.24  3.000
 YR4  H9    C9   C13   117.97  3.000
 YR4  H9    C9   C8    120.09  3.000
 YR4  C13   C9   C8    121.94  3.000
 YR4  H10   C10  C11   116.95  3.000
 YR4  H10   C10  C8    119.82  3.000
 YR4  C11   C10  C8    123.22  3.000
 YR4  C19   C11  C12   120.39  3.000
 YR4  C19   C11  C10   121.14  3.000
 YR4  C12   C11  C10   118.47  3.000
 YR4  O20   C12  C13   124.31  3.000
 YR4  O20   C12  C11   116.03  3.000
 YR4  C13   C12  C11   119.66  3.000
 YR4  H13   C13  C12   121.34  3.000
 YR4  H13   C13  C9    118.54  3.000
 YR4  C12   C13  C9    120.12  3.000
 YR4  H14A  C14  H14   105.15  3.000
 YR4  H14A  C14  C15   108.88  3.000
 YR4  H14   C14  C15   109.30  3.000
 YR4  H14A  C14  C7    106.90  3.000
 YR4  H14   C14  C7    108.92  3.000
 YR4  C15   C14  C7    117.03  3.000
 YR4  H15B  C15  H15A  107.63  3.000
 YR4  H15B  C15  H15   107.47  3.000
 YR4  H15A  C15  H15   107.38  3.000
 YR4  H15B  C15  C14   112.31  3.000
 YR4  H15A  C15  C14   111.84  3.000
 YR4  H15   C15  C14   109.98  3.000
 YR4  H16A  C16  H16   105.25  3.000
 YR4  H16A  C16  C17   108.68  3.000
 YR4  H16   C16  C17   109.48  3.000
 YR4  H16A  C16  C7    106.64  3.000
 YR4  H16   C16  C7    109.16  3.000
 YR4  C17   C16  C7    116.97  3.000
 YR4  H17B  C17  H17A  107.56  3.000
 YR4  H17B  C17  H17   107.42  3.000
 YR4  H17A  C17  H17   107.52  3.000
 YR4  H17B  C17  C16   112.41  3.000
 YR4  H17A  C17  C16   111.76  3.000
 YR4  H17   C17  C16   109.95  3.000
 YR4  H18B  C18  H18A  107.58  3.000
 YR4  H18B  C18  H18   106.79  3.000
 YR4  H18A  C18  H18   107.88  3.000
 YR4  H18B  C18  C4    111.67  3.000
 YR4  H18A  C18  C4    110.72  3.000
 YR4  H18   C18  C4    111.98  3.000
 YR4  H19B  C19  H19A  107.87  3.000
 YR4  H19B  C19  H19   107.54  3.000
 YR4  H19A  C19  H19   106.81  3.000
 YR4  H19B  C19  C11   110.76  3.000
 YR4  H19A  C19  C11   111.99  3.000
 YR4  H19   C19  C11   111.65  3.000
 YR4  C22   O20  C12   118.87  3.000
 YR4  C29   O21  C3    121.30  3.000
 YR4  H22A  C22  H22   107.47  3.000
 YR4  H22A  C22  C23   110.51  3.000
 YR4  H22   C22  C23   110.69  3.000
 YR4  H22A  C22  O20   110.26  3.000
 YR4  H22   C22  O20   110.31  3.000
 YR4  C23   C22  O20   107.62  3.000
 YR4  H23   C23  O25   105.34  3.000
 YR4  H23   C23  C24   106.84  3.000
 YR4  O25   C23  C24   112.81  3.000
 YR4  H23   C23  C22   107.59  3.000
 YR4  O25   C23  C22   110.35  3.000
 YR4  C24   C23  C22   113.38  3.000
 YR4  C28   C24  C27   108.02  3.000
 YR4  C28   C24  C26   109.33  3.000
 YR4  C27   C24  C26   109.10  3.000
 YR4  C28   C24  C23   109.87  3.000
 YR4  C27   C24  C23   108.60  3.000
 YR4  C26   C24  C23   111.84  3.000
 YR4  HO25  O25  C23   108.77  3.000
 YR4  H26B  C26  H26A  107.12  3.000
 YR4  H26B  C26  H26   107.93  3.000
 YR4  H26A  C26  H26   106.65  3.000
 YR4  H26B  C26  C24   112.48  3.000
 YR4  H26A  C26  C24   110.03  3.000
 YR4  H26   C26  C24   112.34  3.000
 YR4  H27B  C27  H27A  107.63  3.000
 YR4  H27B  C27  H27   107.88  3.000
 YR4  H27A  C27  H27   107.57  3.000
 YR4  H27B  C27  C24   112.21  3.000
 YR4  H27A  C27  C24   110.25  3.000
 YR4  H27   C27  C24   111.11  3.000
 YR4  H28B  C28  H28A  107.49  3.000
 YR4  H28B  C28  H28   107.82  3.000
 YR4  H28A  C28  H28   107.03  3.000
 YR4  H28B  C28  C24   111.32  3.000
 YR4  H28A  C28  C24   110.12  3.000
 YR4  H28   C28  C24   112.82  3.000
 YR4  H29   C29  C31   107.41  3.000
 YR4  H29   C29  C30   107.94  3.000
 YR4  C31   C29  C30   112.68  3.000
 YR4  H29   C29  O21   110.32  3.000
 YR4  C31   C29  O21   111.52  3.000
 YR4  C30   C29  O21   106.92  3.000
 YR4  H30A  C30  H30   107.17  3.000
 YR4  H30A  C30  C32   110.15  3.000
 YR4  H30   C30  C32   108.96  3.000
 YR4  H30A  C30  C29   110.43  3.000
 YR4  H30   C30  C29   107.35  3.000
 YR4  C32   C30  C29   112.59  3.000
 YR4  H31A  C31  H31   106.48  3.000
 YR4  H31A  C31  O33   111.39  3.000
 YR4  H31   C31  O33   112.25  3.000
 YR4  H31A  C31  C29   109.87  3.000
 YR4  H31   C31  C29   107.25  3.000
 YR4  O33   C31  C29   109.48  3.000
 YR4  H32A  C32  H32   106.91  3.000
 YR4  H32A  C32  O34   111.36  3.000
 YR4  H32   C32  O34   111.16  3.000
 YR4  H32A  C32  C30   109.17  3.000
 YR4  H32   C32  C30   109.94  3.000
 YR4  O34   C32  C30   108.28  3.000
 YR4  HO33  O33  C31   108.07  3.000
 YR4  HO34  O34  C32   108.11  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
 YR4  CONST_01  C4   C3   C2   C1      0.00   0.0  0
 YR4  CONST_02  C4   C5   C6   C1      0.00   0.0  0
 YR4  CONST_03  C5   C6   C1   C2      0.00   0.0  0
 YR4  CONST_04  C5   C4   C3   C2      0.00   0.0  0
 YR4  CONST_05  C6   C1   C2   C3      0.00   0.0  0
 YR4  CONST_06  C6   C5   C4   C3      0.00   0.0  0
 YR4  CONST_07  C12  C13  C9   C8      0.00   0.0  0
 YR4  CONST_08  C12  C11  C10  C8      0.00   0.0  0
 YR4  CONST_09  C11  C10  C8   C9      0.00   0.0  0
 YR4  CONST_10  C11  C12  C13  C9      0.00   0.0  0
 YR4  CONST_11  C13  C9   C8   C10     0.00   0.0  0
 YR4  CONST_12  C13  C12  C11  C10     0.00   0.0  0
 YR4  CONST_13  O21  C3   C2   C1    180.00   0.0  0
 YR4  CONST_14  C7   C6   C1   C2    180.00   0.0  0
 YR4  CONST_15  C18  C4   C3   C2    180.00   0.0  0
 YR4  CONST_16  C7   C6   C5   C4    180.00   0.0  0
 YR4  CONST_17  O21  C3   C4   C5    180.00   0.0  0
 YR4  CONST_18  C18  C4   C5   C6    180.00   0.0  0
 YR4  CONST_19  C13  C9   C8   C7    180.00   0.0  0
 YR4  CONST_20  C11  C10  C8   C7    180.00   0.0  0
 YR4  CONST_21  C19  C11  C10  C8    180.00   0.0  0
 YR4  CONST_22  O20  C12  C13  C9    180.00   0.0  0
 YR4  CONST_23  O20  C12  C11  C10   180.00   0.0  0
 YR4  CONST_24  C19  C11  C12  C13   180.00   0.0  0
 YR4  CONST_25  H5   C5   C6   C1    180.00   0.0  0
 YR4  CONST_26  H1   C1   C2   C3    180.00   0.0  0
 YR4  CONST_27  H2   C2   C3   C4    180.00   0.0  0
 YR4  CONST_28  H13  C13  C9   C8    180.00   0.0  0
 YR4  CONST_29  H10  C10  C8   C9    180.00   0.0  0
 YR4  CONST_30  H9   C9   C8   C10   180.00   0.0  0
 YR4  Var_01    C8   C7   C6   C1     35.81  30.0  2
 YR4  Var_02    C9   C8   C7   C6     39.09  30.0  2
 YR4  Var_03    H18  C18  C4   C3     56.45  30.0  2
 YR4  Var_04    H19  C19  C11  C10   115.90  30.0  2
 YR4  Var_05    C15  C14  C7   C6    -60.49  30.0  3
 YR4  Var_06    C17  C16  C7   C6     61.09  30.0  3
 YR4  Var_07    C23  C22  O20  C12  -179.42  30.0  3
 YR4  Var_08    O34  C32  C30  C29   174.67  30.0  3
 YR4  Var_09    H15  C15  C14  C7    175.78  30.0  3
 YR4  Var_10    H17  C17  C16  C7    178.14  30.0  3
 YR4  Var_11    H26  C26  C24  C23    60.03  30.0  3
 YR4  Var_12    H27  C27  C24  C23    57.59  30.0  3
 YR4  Var_13    H28  C28  C24  C23    66.78  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
 YR4  chir_01  C23  C22  C24  O25  negativ
 YR4  chir_02  C29  O21  C30  C31  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
 YR4  plan-1  C1   0.020
 YR4  plan-1  C2   0.020
 YR4  plan-1  C3   0.020
 YR4  plan-1  C4   0.020
 YR4  plan-1  C5   0.020
 YR4  plan-1  C6   0.020
 YR4  plan-1  C7   0.020
 YR4  plan-1  C18  0.020
 YR4  plan-1  O21  0.020
 YR4  plan-1  H1   0.020
 YR4  plan-1  H2   0.020
 YR4  plan-1  H5   0.020
 YR4  plan-2  C7   0.020
 YR4  plan-2  C8   0.020
 YR4  plan-2  C9   0.020
 YR4  plan-2  C10  0.020
 YR4  plan-2  C11  0.020
 YR4  plan-2  C12  0.020
 YR4  plan-2  C13  0.020
 YR4  plan-2  C19  0.020
 YR4  plan-2  O20  0.020
 YR4  plan-2  H9   0.020
 YR4  plan-2  H10  0.020
 YR4  plan-2  H13  0.020

