# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Mon Aug  1 16:08:27 2022
#   Inital geometry file: a 154 line input string
#   Ligand name: (2~{S})-2-[2,4-bis(oxidanyl)phenyl]-5-methoxy-8-[(2~{R})-5-methyl-2-prop-1-en-2-yl-hex-4-enyl]-7-oxidanyl-2,3-dihydrochromen-4-one
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: COc1cc(O)c(C[C@@H](CC=C(C)C)C(C)=C)c2O[C@@H](CC(=O)c12)c3ccc(O)cc3O
#
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
 J0U  J0U  "(2S)-2-[2,4-bis(oxidanyl)phenyl]-5-methoxy-8-[(2R)-5-methyl-2-prop-1-en-2-yl-hex-4-enyl]-7-oxidanyl-2,3-dihydrochromen-4-one"
  ligand  62  32  .  2022-08-10  2022-08-10
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_J0U
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
 J0U  O2   O  O2    0  -0.437  29.2364  -49.3882  -14.3033
 J0U  C9   C  CH3   0  -0.704  30.2017  -51.9162   -5.8566
 J0U  O1   O  OH1   0  -0.613  31.0280  -53.4382  -12.7745
 J0U  C8   C  CH3   0  -0.723  29.8426  -50.7543   -8.0700
 J0U  C7   C  C     0   0.090  30.4719  -51.8999   -7.3327
 J0U  C5   C  CH2   0  -0.519  31.5907  -52.9078   -9.3637
 J0U  C4   C  CH1   0  -0.292  32.8474  -52.0863   -9.6965
 J0U  C2   C  C     0   0.200  34.0530  -52.5370   -8.9065
 J0U  C1   C  C2    0  -0.601  34.6898  -51.6917   -8.0977
 J0U  C10  C  CH2   0  -0.525  33.1470  -52.0902  -11.2096
 J0U  C11  C  CR6   0  -0.143  32.0851  -51.4099  -12.0350
 J0U  C12  C  CR6   0   0.355  31.1135  -52.1010  -12.7568
 J0U  C13  C  CR16  0  -0.522  30.1550  -51.4423  -13.5312
 J0U  C14  C  CR6   0   0.391  30.1369  -50.0625  -13.5884
 J0U  C15  C  CH3   0  -0.442  28.2260  -50.1015  -14.9908
 J0U  C16  C  CR6   0  -0.283  31.0808  -49.3006  -12.8503
 J0U  C17  C  CR6   0   0.424  32.0393  -50.0119  -12.1006
 J0U  O3   O  O2    0  -0.471  32.9905  -49.3947  -11.3916
 J0U  C18  C  CH1   0  -0.025  33.2267  -48.0033  -11.5913
 J0U  C19  C  CR6   0  -0.007  34.1463  -47.5241  -10.5075
 J0U  C20  C  CR16  0  -0.298  35.3488  -46.9147  -10.8472
 J0U  C21  C  CR16  0  -0.353  36.2334  -46.4243   -9.9027
 J0U  C22  C  CR6   0   0.370  35.9159  -46.5547   -8.5536
 J0U  O4   O  OH1   0  -0.627  36.7919  -46.0768   -7.6526
 J0U  C23  C  CR16  0  -0.506  34.7234  -47.1675   -8.1794
 J0U  C24  C  CR6   0   0.365  33.8425  -47.6434   -9.1455
 J0U  O5   O  OH1   0  -0.628  32.6812  -48.2277   -8.7989
 J0U  C25  C  CH2   0  -0.609  31.9168  -47.2477  -11.6869
 J0U  C26  C  C     0   0.393  31.0354  -47.8383  -12.7622
 J0U  O6   O  O     0  -0.397  30.3296  -47.1206  -13.4436
 J0U  H1   H  HCH3  0   0.235  30.6876  -52.7558   -5.3601
 J0U  H2   H  HCH3  0   0.229  30.5509  -50.9948   -5.3831
 J0U  H3   H  HCH3  0   0.229  29.1289  -51.9781   -5.6561
 J0U  H4   H  HOH1  0   0.479  31.7037  -53.8478  -12.2228
 J0U  H5   H  HCH3  0   0.236  30.2430  -49.8034   -7.7093
 J0U  H6   H  HCH3  0   0.238  30.0015  -50.7897   -9.1464
 J0U  H7   H  HCH3  0   0.234  28.7653  -50.7236   -7.8895
 J0U  H8   H  H     0   0.222  31.6518  -53.6084   -7.2727
 J0U  H9   H  HCH2  0   0.252  30.7661  -52.5388   -9.9774
 J0U  H10  H  HCH2  0   0.236  31.7429  -53.9518   -9.6546
 J0U  H11  H  HCH1  0   0.256  32.6413  -51.0534   -9.4059
 J0U  H12  H  HCH3  0   0.243  35.4013  -54.1619   -8.4857
 J0U  H13  H  HCH3  0   0.239  33.7330  -54.6621   -8.7510
 J0U  H14  H  HCH3  0   0.240  34.7272  -54.1953  -10.1131
 J0U  H15  H  H     0   0.225  35.5629  -51.9920   -7.5308
 J0U  H16  H  H     0   0.227  34.3580  -50.6675   -7.9736
 J0U  H17  H  HCH2  0   0.239  33.3120  -53.1180  -11.5485
 J0U  H18  H  HCH2  0   0.267  34.1048  -51.5944  -11.3786
 J0U  H19  H  HCR6  0   0.286  29.4393  -52.0448  -14.0725
 J0U  H20  H  HCH3  0   0.263  27.6041  -49.3535  -15.4758
 J0U  H21  H  HCH3  0   0.232  28.6409  -50.7636  -15.7544
 J0U  H22  H  HCH3  0   0.233  27.6068  -50.6896  -14.3093
 J0U  H23  H  HCH1  0   0.263  33.7507  -47.8923  -12.5502
 J0U  H24  H  HCR6  0   0.257  35.6030  -46.8189  -11.8962
 J0U  H25  H  HCR6  0   0.259  37.1597  -45.9527  -10.2033
 J0U  H26  H  HOH1  0   0.475  36.4702  -46.2143   -6.7542
 J0U  H27  H  HCR6  0   0.282  34.4720  -47.2737   -7.1277
 J0U  H28  H  HOH1  0   0.478  32.5851  -48.2545   -7.8397
 J0U  H29  H  HCH2  0   0.278  32.1171  -46.2003  -11.9140
 J0U  H30  H  HCH2  0   0.287  31.3686  -47.2806  -10.7407
 J0U  C6   C  C1    0  -0.251  31.2268  -52.8379   -7.9108
 J0U  C3   C  CH3   0  -0.733  34.5051  -53.9584   -9.0703

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
 J0U  C15  O2   single    1.415  0.020  1.415
 J0U  O2   C14  single    1.333  0.020  1.333
 J0U  C13  C14  aromatic  1.381  0.020  1.381
 J0U  C13  C12  aromatic  1.397  0.020  1.397
 J0U  C14  C16  aromatic  1.420  0.020  1.420
 J0U  O1   C12  single    1.340  0.020  1.340
 J0U  C12  C11  aromatic  1.394  0.020  1.394
 J0U  C16  C26  single    1.466  0.020  1.466
 J0U  C16  C17  aromatic  1.409  0.020  1.409
 J0U  O6   C26  double    1.216  0.020  1.216
 J0U  C26  C25  single    1.511  0.020  1.511
 J0U  C25  C18  single    1.515  0.020  1.515
 J0U  C11  C17  aromatic  1.400  0.020  1.400
 J0U  C11  C10  single    1.507  0.020  1.507
 J0U  C18  C19  single    1.500  0.020  1.500
 J0U  C18  O3   single    1.425  0.020  1.425
 J0U  C17  O3   single    1.337  0.020  1.337
 J0U  C20  C19  aromatic  1.390  0.020  1.390
 J0U  C20  C21  aromatic  1.384  0.020  1.384
 J0U  C10  C4   single    1.543  0.020  1.543
 J0U  C19  C24  aromatic  1.401  0.020  1.401
 J0U  C21  C22  aromatic  1.392  0.020  1.392
 J0U  C24  O5   single    1.345  0.020  1.345
 J0U  C24  C23  aromatic  1.391  0.020  1.391
 J0U  C22  C23  aromatic  1.392  0.020  1.392
 J0U  C22  O4   single    1.344  0.020  1.344
 J0U  C4   C5   single    1.538  0.020  1.538
 J0U  C4   C2   single    1.510  0.020  1.510
 J0U  C5   C6   single    1.499  0.020  1.499
 J0U  C8   C7   single    1.501  0.020  1.501
 J0U  C3   C2   single    1.500  0.020  1.500
 J0U  C2   C1   double    1.332  0.020  1.332
 J0U  C6   C7   double    1.336  0.020  1.336
 J0U  C7   C9   single    1.501  0.020  1.501
 J0U  C9   H1   single    0.970  0.020  1.090
 J0U  C9   H2   single    0.970  0.020  1.090
 J0U  C9   H3   single    0.970  0.020  1.090
 J0U  O1   H4   single    0.850  0.020  0.980
 J0U  C8   H5   single    0.970  0.020  1.090
 J0U  C8   H6   single    0.970  0.020  1.090
 J0U  C8   H7   single    0.970  0.020  1.090
 J0U  C6   H8   single    0.930  0.020  1.080
 J0U  C5   H9   single    0.970  0.020  1.090
 J0U  C5   H10  single    0.970  0.020  1.090
 J0U  C4   H11  single    0.970  0.020  1.090
 J0U  C3   H12  single    0.970  0.020  1.090
 J0U  C3   H13  single    0.970  0.020  1.090
 J0U  C3   H14  single    0.970  0.020  1.090
 J0U  C1   H15  single    0.930  0.020  1.080
 J0U  C1   H16  single    0.930  0.020  1.080
 J0U  C10  H17  single    0.970  0.020  1.090
 J0U  C10  H18  single    0.970  0.020  1.090
 J0U  C13  H19  single    0.930  0.020  1.080
 J0U  C15  H20  single    0.970  0.020  1.090
 J0U  C15  H21  single    0.970  0.020  1.090
 J0U  C15  H22  single    0.970  0.020  1.090
 J0U  C18  H23  single    0.970  0.020  1.090
 J0U  C20  H24  single    0.930  0.020  1.080
 J0U  C21  H25  single    0.930  0.020  1.080
 J0U  O4   H26  single    0.850  0.020  0.980
 J0U  C23  H27  single    0.930  0.020  1.080
 J0U  O5   H28  single    0.850  0.020  0.980
 J0U  C25  H29  single    0.970  0.020  1.090
 J0U  C25  H30  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
 J0U  C15  O2   C14  119.20  3.000
 J0U  H3   C9   H2   106.37  3.000
 J0U  H3   C9   H1   108.09  3.000
 J0U  H2   C9   H1   108.04  3.000
 J0U  H3   C9   C7   110.95  3.000
 J0U  H2   C9   C7   111.06  3.000
 J0U  H1   C9   C7   112.10  3.000
 J0U  H4   O1   C12  111.82  3.000
 J0U  H7   C8   H6   107.95  3.000
 J0U  H7   C8   H5   106.39  3.000
 J0U  H6   C8   H5   107.52  3.000
 J0U  H7   C8   C7   110.71  3.000
 J0U  H6   C8   C7   113.56  3.000
 J0U  H5   C8   C7   110.39  3.000
 J0U  C6   C7   C8   124.09  3.000
 J0U  C6   C7   C9   121.32  3.000
 J0U  C8   C7   C9   114.59  3.000
 J0U  H10  C5   H9   106.13  3.000
 J0U  H10  C5   C4   109.78  3.000
 J0U  H9   C5   C4   108.36  3.000
 J0U  H10  C5   C6   109.62  3.000
 J0U  H9   C5   C6   110.21  3.000
 J0U  C4   C5   C6   112.53  3.000
 J0U  H11  C4   C10  107.45  3.000
 J0U  H11  C4   C2   107.07  3.000
 J0U  C10  C4   C2   110.94  3.000
 J0U  H11  C4   C5   107.06  3.000
 J0U  C2   C4   C5   112.32  3.000
 J0U  C10  C4   C5   111.69  3.000
 J0U  C1   C2   C3   121.57  3.000
 J0U  C1   C2   C4   120.65  3.000
 J0U  C3   C2   C4   117.78  3.000
 J0U  H16  C1   H15  116.67  3.000
 J0U  H16  C1   C2   121.53  3.000
 J0U  H15  C1   C2   121.80  3.000
 J0U  H18  C10  H17  104.25  3.000
 J0U  H18  C10  C11  109.17  3.000
 J0U  H17  C10  C11  111.13  3.000
 J0U  H18  C10  C4   108.73  3.000
 J0U  H17  C10  C4   109.59  3.000
 J0U  C11  C10  C4   113.53  3.000
 J0U  C17  C11  C12  116.62  3.000
 J0U  C17  C11  C10  119.96  3.000
 J0U  C12  C11  C10  123.43  3.000
 J0U  C13  C12  C11  122.10  3.000
 J0U  C11  C12  O1   123.10  3.000
 J0U  C13  C12  O1   114.79  3.000
 J0U  H19  C13  C14  121.84  3.000
 J0U  H19  C13  C12  117.97  3.000
 J0U  C14  C13  C12  120.20  3.000
 J0U  C16  C14  C13  120.39  3.000
 J0U  C16  C14  O2   117.15  3.000
 J0U  C13  C14  O2   122.45  3.000
 J0U  H22  C15  H21  108.97  3.000
 J0U  H22  C15  H20  108.93  3.000
 J0U  H21  C15  H20  108.81  3.000
 J0U  H22  C15  O2   111.90  3.000
 J0U  H21  C15  O2   111.95  3.000
 J0U  H20  C15  O2   106.16  3.000
 J0U  C26  C16  C17  119.51  3.000
 J0U  C17  C16  C14  117.24  3.000
 J0U  C26  C16  C14  123.09  3.000
 J0U  O3   C17  C16  122.19  3.000
 J0U  O3   C17  C11  114.37  3.000
 J0U  C16  C17  C11  123.44  3.000
 J0U  C18  O3   C17  119.61  3.000
 J0U  H23  C18  C25  107.88  3.000
 J0U  H23  C18  C19  107.82  3.000
 J0U  C25  C18  C19  114.60  3.000
 J0U  H23  C18  O3   107.46  3.000
 J0U  C19  C18  O3   108.19  3.000
 J0U  C25  C18  O3   110.63  3.000
 J0U  C24  C19  C20  117.55  3.000
 J0U  C24  C19  C18  122.86  3.000
 J0U  C20  C19  C18  119.59  3.000
 J0U  H24  C20  C21  118.65  3.000
 J0U  H24  C20  C19  118.56  3.000
 J0U  C21  C20  C19  122.79  3.000
 J0U  H25  C21  C22  120.35  3.000
 J0U  H25  C21  C20  120.81  3.000
 J0U  C22  C21  C20  118.84  3.000
 J0U  C23  C22  O4   122.31  3.000
 J0U  O4   C22  C21  117.87  3.000
 J0U  C23  C22  C21  119.81  3.000
 J0U  H26  O4   C22  110.88  3.000
 J0U  H27  C23  C24  119.48  3.000
 J0U  H27  C23  C22  120.10  3.000
 J0U  C24  C23  C22  120.42  3.000
 J0U  O5   C24  C23  121.08  3.000
 J0U  C23  C24  C19  120.58  3.000
 J0U  O5   C24  C19  118.34  3.000
 J0U  H28  O5   C24  110.75  3.000
 J0U  H30  C25  H29  107.53  3.000
 J0U  H30  C25  C26  108.15  3.000
 J0U  H29  C25  C26  109.54  3.000
 J0U  H30  C25  C18  111.32  3.000
 J0U  H29  C25  C18  109.48  3.000
 J0U  C26  C25  C18  110.75  3.000
 J0U  O6   C26  C25  120.46  3.000
 J0U  C25  C26  C16  114.51  3.000
 J0U  O6   C26  C16  124.99  3.000
 J0U  H8   C6   C5   116.16  3.000
 J0U  H8   C6   C7   117.69  3.000
 J0U  C5   C6   C7   126.11  3.000
 J0U  H14  C3   H13  106.45  3.000
 J0U  H14  C3   H12  107.74  3.000
 J0U  H13  C3   H12  107.71  3.000
 J0U  H14  C3   C2   111.78  3.000
 J0U  H13  C3   C2   111.43  3.000
 J0U  H12  C3   C2   111.49  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
 J0U  CONST_01  C14  C13  C12  C11     0.00   0.0  0
 J0U  CONST_02  C14  C16  C17  C11     0.00   0.0  0
 J0U  CONST_03  C16  C14  C13  C12     0.00   0.0  0
 J0U  CONST_04  C16  C17  C11  C12     0.00   0.0  0
 J0U  CONST_05  C17  C16  C14  C13     0.00   0.0  0
 J0U  CONST_06  C17  C11  C12  C13     0.00   0.0  0
 J0U  CONST_07  C22  C21  C20  C19     0.00   0.0  0
 J0U  CONST_08  C22  C23  C24  C19     0.00   0.0  0
 J0U  CONST_09  C23  C24  C19  C20     0.00   0.0  0
 J0U  CONST_10  C23  C22  C21  C20     0.00   0.0  0
 J0U  CONST_11  C24  C19  C20  C21     0.00   0.0  0
 J0U  CONST_12  C24  C23  C22  C21     0.00   0.0  0
 J0U  CONST_13  C21  C20  C19  C18   180.00   0.0  0
 J0U  CONST_14  C23  C24  C19  C18   180.00   0.0  0
 J0U  CONST_15  C12  C13  C14  O2    180.00   0.0  0
 J0U  CONST_16  C26  C16  C14  O2      0.00   0.0  0
 J0U  CONST_17  C17  C16  C14  O2    180.00   0.0  0
 J0U  CONST_18  C14  C13  C12  O1    180.00   0.0  0
 J0U  CONST_19  C17  C11  C12  O1    180.00   0.0  0
 J0U  CONST_20  C13  C12  C11  C10   180.00   0.0  0
 J0U  CONST_21  C16  C17  C11  C10   180.00   0.0  0
 J0U  CONST_22  O3   C17  C11  C10     0.00   0.0  0
 J0U  CONST_23  O5   C24  C19  C18     0.00   0.0  0
 J0U  CONST_24  O5   C24  C19  C20   180.00   0.0  0
 J0U  CONST_25  O4   C22  C21  C20   180.00   0.0  0
 J0U  CONST_26  O5   C24  C23  C22   180.00   0.0  0
 J0U  CONST_27  C24  C23  C22  O4    180.00   0.0  0
 J0U  CONST_28  H19  C13  C12  C11   180.00   0.0  0
 J0U  CONST_29  H19  C13  C14  C16   180.00   0.0  0
 J0U  CONST_30  H24  C20  C19  C18     0.00   0.0  0
 J0U  CONST_31  H25  C21  C20  C19   180.00   0.0  0
 J0U  CONST_32  H27  C23  C24  C19   180.00   0.0  0
 J0U  CONST_33  H27  C23  C22  C21   180.00   0.0  0
 J0U  CONST_34  H24  C20  C21  C22   180.00   0.0  0
 J0U  CONST_35  H25  C21  C22  C23   180.00   0.0  0
 J0U  CONST_36  H24  C20  C19  C24   180.00   0.0  0
 J0U  Var_01    C18  O3   C17  C11   167.06  30.0  1
 J0U  Var_02    C25  C26  C16  C14   166.48  30.0  1
 J0U  Var_03    C18  C25  C26  C16    38.33  30.0  1
 J0U  Var_04    C18  O3   C17  C16   -12.71  30.0  1
 J0U  Var_05    C25  C26  C16  C17    -8.87  30.0  1
 J0U  Var_06    O6   C26  C16  C14   -11.06  30.0  1
 J0U  Var_07    O6   C26  C16  C17   173.59  30.0  1
 J0U  Var_08    O6   C26  C25  C18  -144.01  30.0  1
 J0U  Var_09    H29  C25  C26  C16   159.18  30.0  1
 J0U  Var_10    H30  C25  C26  C16   -83.91  30.0  1
 J0U  Var_11    C12  C11  C10  C4   -101.61  30.0  2
 J0U  Var_12    C17  C11  C10  C4     78.21  30.0  2
 J0U  Var_13    C15  O2   C14  C13     2.52  30.0  1
 J0U  Var_14    C16  C14  O2   C15  -176.23  30.0  2
 J0U  Var_15    H17  C10  C11  C12    22.47  30.0  2
 J0U  Var_16    H18  C10  C11  C12   136.91  30.0  2
 J0U  Var_17    H17  C10  C11  C17  -157.71  30.0  2
 J0U  Var_18    H18  C10  C11  C17   -43.26  30.0  2
 J0U  Var_19    H29  C25  C26  O6    -23.15  30.0  1
 J0U  Var_20    H30  C25  C26  O6     93.76  30.0  1
 J0U  Var_21    H20  C15  O2   C14   178.64  30.0  3
 J0U  Var_22    H21  C15  O2   C14   -62.75  30.0  3
 J0U  Var_23    H22  C15  O2   C14    59.92  30.0  3
 J0U  Var_24    C5   C6   C7   C9   -178.50   0.0  2
 J0U  Var_25    C5   C6   C7   C8      0.84   0.0  2
 J0U  Var_26    C4   C5   C6   C7     86.51  30.0  1
 J0U  Var_27    H8   C6   C7   C9     -0.83   0.0  2
 J0U  Var_28    H8   C6   C7   C8    178.51   0.0  2
 J0U  Var_29    H15  C1   C2   C4   -179.31   0.0  2
 J0U  Var_30    H16  C1   C2   C4      0.76   0.0  2
 J0U  Var_31    H15  C1   C2   C3      0.44   0.0  2
 J0U  Var_32    H16  C1   C2   C3   -179.49   0.0  2
 J0U  Var_33    H5   C8   C7   C9     62.46  30.0  3
 J0U  Var_34    H6   C8   C7   C9   -176.71  30.0  3
 J0U  Var_35    H7   C8   C7   C9    -55.09  30.0  3
 J0U  Var_36    H1   C9   C7   C8   -179.24  30.0  3
 J0U  Var_37    H2   C9   C7   C8    -58.28  30.0  3
 J0U  Var_38    H3   C9   C7   C8     59.81  30.0  3
 J0U  Var_39    H5   C8   C7   C6   -116.92  30.0  3
 J0U  Var_40    H6   C8   C7   C6      3.91  30.0  3
 J0U  Var_41    H7   C8   C7   C6    125.53  30.0  3
 J0U  Var_42    H1   C9   C7   C6      0.16  30.0  3
 J0U  Var_43    H2   C9   C7   C6    121.12  30.0  3
 J0U  Var_44    H3   C9   C7   C6   -120.79  30.0  3
 J0U  Var_45    H9   C5   C6   C7    -34.56  30.0  1
 J0U  Var_46    H10  C5   C6   C7   -151.02  30.0  1
 J0U  Var_47    H8   C6   C5   C4    -91.19  30.0  3
 J0U  Var_48    H12  C3   C2   C4    177.83  30.0  3
 J0U  Var_49    H13  C3   C2   C4    -61.79  30.0  3
 J0U  Var_50    H14  C3   C2   C4     57.18  30.0  3
 J0U  Var_51    H12  C3   C2   C1     -1.92  30.0  3
 J0U  Var_52    H13  C3   C2   C1    118.46  30.0  3
 J0U  Var_53    H14  C3   C2   C1   -122.57  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
 J0U  chir_01  C4   C10  C5   C2   negativ
 J0U  chir_02  C18  O3   C25  C19  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
 J0U  plan-1  C18  0.020
 J0U  plan-1  C19  0.020
 J0U  plan-1  C20  0.020
 J0U  plan-1  C21  0.020
 J0U  plan-1  C22  0.020
 J0U  plan-1  O4   0.020
 J0U  plan-1  C23  0.020
 J0U  plan-1  C24  0.020
 J0U  plan-1  O5   0.020
 J0U  plan-1  H24  0.020
 J0U  plan-1  H25  0.020
 J0U  plan-1  H27  0.020
 J0U  plan-2  O2   0.020
 J0U  plan-2  O1   0.020
 J0U  plan-2  C10  0.020
 J0U  plan-2  C11  0.020
 J0U  plan-2  C12  0.020
 J0U  plan-2  C13  0.020
 J0U  plan-2  C14  0.020
 J0U  plan-2  C16  0.020
 J0U  plan-2  C17  0.020
 J0U  plan-2  O3   0.020
 J0U  plan-2  C26  0.020
 J0U  plan-2  H19  0.020
 J0U  plan-3  C16  0.020
 J0U  plan-3  C25  0.020
 J0U  plan-3  C26  0.020
 J0U  plan-3  O6   0.020
 J0U  plan-4  C4   0.020
 J0U  plan-4  C2   0.020
 J0U  plan-4  C1   0.020
 J0U  plan-4  H15  0.020
 J0U  plan-4  H16  0.020
 J0U  plan-4  C3   0.020
 J0U  plan-5  C9   0.020
 J0U  plan-5  C8   0.020
 J0U  plan-5  C7   0.020
 J0U  plan-5  C5   0.020
 J0U  plan-5  H8   0.020
 J0U  plan-5  C6   0.020

