# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Tue Aug  3 04:21:56 2021
#   Inital geometry file: a 179 line input string
#   Ligand name: {12-hydroxy-9-[(2Z)-3-hydroxy-3-(2-hydroxyphenyl)prop-2-enoyl]-10,11-dimethoxy-3-(methoxycarbonyl)-1-oxo-1H-naphtho[2,3-g]isochromen-8-yl}acetic acid
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: COC(=O)C1=Cc2cc3cc4cc(CC(O)=O)c(C(=O)\C=C(/O)c5ccccc5O)c(OC)c4c(OC)c3c(O)c2C(=O)O1
#
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
 T8B  T8B  '{12-hydroxy-9-[(2Z)-3-hydroxy-3-(2-hydroxyphenyl)prop-2-enoyl]-10,11-dimethoxy-3-(methoxycarbonyl)-1-oxo-1H-naphtho[2,3-g]isochromen-8-yl}acetic acid'  ligand  68  44  .  2022-11-17  2022-11-17
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as OK (reasonable std)
;

data_comp_T8B
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
 T8B  O1   O  OH1   0  -0.587  154.8927  -129.0418  -198.3183
 T8B  C1   C  C     0   0.557  154.9082  -129.8616  -199.3606
 T8B  O2   O  O     0  -0.427  154.0444  -129.8949  -200.1985
 T8B  C2   C  CH2   0  -0.724  156.1535  -130.7121  -199.3747
 T8B  C3   C  CR6   0   0.178  156.1169  -131.7979  -200.4108
 T8B  C4   C  CR16  0  -0.419  156.9631  -131.7364  -201.4725
 T8B  C5   C  CR66  0   0.173  156.9727  -132.7312  -202.4841
 T8B  C6   C  CR16  0  -0.465  157.8412  -132.6135  -203.5627
 T8B  C7   C  CR66  0   0.170  157.8477  -133.5402  -204.5936
 T8B  C8   C  CR16  0  -0.454  158.7255  -133.3673  -205.6965
 T8B  C9   C  CR66  0   0.289  158.7168  -134.2521  -206.7290
 T8B  C10  C  CR16  0  -0.390  159.5929  -134.1346  -207.8619
 T8B  C11  C  CR6   0   0.211  159.5183  -135.0202  -208.8583
 T8B  C12  C  C     0   0.588  160.4035  -134.9623  -210.0465
 T8B  O3   O  O     0  -0.432  161.2418  -134.1075  -210.1867
 T8B  O4   O  O2    0  -0.448  160.1604  -135.9372  -210.8936
 T8B  C13  C  CH3   0  -0.427  160.9620  -135.9972  -212.0772
 T8B  O5   O  O     0  -0.449  158.6246  -136.0471  -208.8654
 T8B  C14  C  CR6   0   0.632  157.7588  -136.2465  -207.8578
 T8B  O6   O  O     0  -0.469  156.9958  -137.1898  -207.9749
 T8B  C15  C  CR66  0  -0.372  157.7991  -135.3483  -206.7298
 T8B  C16  C  CR6   0   0.391  156.9284  -135.5561  -205.6621
 T8B  O7   O  OH1   0  -0.584  156.0393  -136.5245  -205.6869
 T8B  C17  C  CR66  0  -0.121  156.9742  -134.6750  -204.5233
 T8B  C18  C  CR6   0   0.367  156.1809  -134.8598  -203.3734
 T8B  O8   O  O2    0  -0.458  155.4953  -136.0050  -203.2133
 T8B  C19  C  CH3   0  -0.421  156.2772  -137.1143  -202.7805
 T8B  C20  C  CR66  0  -0.123  156.1072  -133.8630  -202.3760
 T8B  C21  C  CR6   0   0.357  155.1922  -133.8872  -201.2665
 T8B  O9   O  O2    0  -0.470  154.2800  -134.8781  -201.1851
 T8B  C22  C  CH3   0  -0.422  154.4771  -135.8713  -200.1866
 T8B  C23  C  CR6   0  -0.123  155.1945  -132.8863  -200.3267
 T8B  C24  C  C     0   0.342  154.1715  -132.9161  -199.2358
 T8B  O10  O  O     0  -0.484  152.9667  -132.8497  -199.5246
 T8B  C25  C  C1    0  -0.535  154.6385  -133.0231  -197.8905
 T8B  C26  C  C     0   0.435  153.7485  -133.0057  -196.8461
 T8B  O11  O  OH1   0  -0.595  152.4545  -132.9162  -197.0634
 T8B  C27  C  CR6   0  -0.089  154.1125  -133.1339  -195.4299
 T8B  C28  C  CR16  0  -0.261  153.2347  -133.8073  -194.5724
 T8B  C29  C  CR16  0  -0.270  153.5194  -133.9769  -193.2311
 T8B  C30  C  CR16  0  -0.234  154.6967  -133.4472  -192.7155
 T8B  C31  C  CR16  0  -0.378  155.5723  -132.7597  -193.5356
 T8B  C32  C  CR6   0   0.349  155.2944  -132.5964  -194.8922
 T8B  O12  O  OH1   0  -0.611  156.1206  -131.9072  -195.6912
 T8B  H1   H  HOH1  0   0.482  154.0985  -128.4870  -198.3434
 T8B  H2   H  HCH2  0   0.310  156.3285  -131.1040  -198.3708
 T8B  H3   H  HCH2  0   0.325  156.9972  -130.0450  -199.5752
 T8B  H4   H  HCR6  0   0.261  157.6475  -130.9029  -201.5716
 T8B  H5   H  HCR6  0   0.263  158.5153  -131.7671  -203.6068
 T8B  H6   H  HCR6  0   0.264  159.3988  -132.5198  -205.7024
 T8B  H7   H  HCR6  0   0.295  160.3165  -133.3337  -207.9072
 T8B  H8   H  HCH3  0   0.260  160.6058  -136.8598  -212.6311
 T8B  H9   H  HCH3  0   0.248  160.8401  -135.0994  -212.6818
 T8B  H10  H  HCH3  0   0.248  162.0148  -136.1302  -211.8314
 T8B  H11  H  HOH1  0   0.488  156.1372  -137.0175  -206.5362
 T8B  H12  H  HCH3  0   0.249  155.6013  -137.9612  -202.6924
 T8B  H13  H  HCH3  0   0.238  157.0697  -137.3664  -203.4874
 T8B  H14  H  HCH3  0   0.229  156.7313  -136.9181  -201.8064
 T8B  H15  H  HCH3  0   0.251  153.9203  -136.7521  -200.4998
 T8B  H16  H  HCH3  0   0.227  155.5297  -136.1389  -200.0825
 T8B  H17  H  HCH3  0   0.236  154.1025  -135.5519  -199.2117
 T8B  H18  H  H     0   0.284  155.6919  -133.1564  -197.7095
 T8B  H19  H  HOH1  0   0.484  152.3294  -132.8907  -198.0572
 T8B  H20  H  HCR6  0   0.268  152.3207  -134.2237  -194.9735
 T8B  H21  H  HCR6  0   0.262  152.8322  -134.5162  -192.5941
 T8B  H22  H  HCR6  0   0.271  154.9355  -133.5658  -191.6668
 T8B  H23  H  HCR6  0   0.280  156.4816  -132.3369  -193.1236
 T8B  H24  H  HOH1  0   0.483  156.8716  -131.5699  -195.1891

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
 T8B  C13  O4   single    1.431  0.020  1.431
 T8B  O4   C12  single    1.314  0.020  1.314
 T8B  O3   C12  double    1.205  0.020  1.205
 T8B  C12  C11  single    1.483  0.020  1.483
 T8B  C11  O5   single    1.361  0.020  1.361
 T8B  C11  C10  double    1.335  0.020  1.335
 T8B  O5   C14  single    1.343  0.020  1.343
 T8B  C10  C9   single    1.437  0.020  1.437
 T8B  C14  O6   double    1.219  0.020  1.219
 T8B  C14  C15  single    1.443  0.020  1.443
 T8B  C9   C15  aromatic  1.430  0.020  1.430
 T8B  C9   C8   aromatic  1.360  0.020  1.360
 T8B  C15  C16  aromatic  1.393  0.020  1.393
 T8B  C8   C7   aromatic  1.420  0.020  1.420
 T8B  C16  O7   single    1.315  0.020  1.315
 T8B  C16  C17  aromatic  1.441  0.020  1.441
 T8B  C7   C17  aromatic  1.434  0.020  1.434
 T8B  C7   C6   aromatic  1.386  0.020  1.386
 T8B  C17  C18  aromatic  1.409  0.020  1.409
 T8B  C6   C5   aromatic  1.390  0.020  1.390
 T8B  C18  O8   single    1.344  0.020  1.344
 T8B  C18  C20  aromatic  1.412  0.020  1.412
 T8B  O8   C19  single    1.425  0.020  1.425
 T8B  C5   C20  aromatic  1.429  0.020  1.429
 T8B  C5   C4   aromatic  1.419  0.020  1.419
 T8B  C20  C21  aromatic  1.438  0.020  1.438
 T8B  C4   C3   aromatic  1.359  0.020  1.359
 T8B  C21  O9   single    1.349  0.020  1.349
 T8B  C21  C23  aromatic  1.373  0.020  1.373
 T8B  O9   C22  single    1.422  0.020  1.422
 T8B  C3   C23  aromatic  1.429  0.020  1.429
 T8B  C3   C2   single    1.501  0.020  1.501
 T8B  C23  C24  single    1.496  0.020  1.496
 T8B  O2   C1   double    1.204  0.020  1.204
 T8B  C2   C1   single    1.508  0.020  1.508
 T8B  O10  C24  double    1.241  0.020  1.241
 T8B  C1   O1   single    1.326  0.020  1.326
 T8B  C24  C25  single    1.428  0.020  1.428
 T8B  C25  C26  double    1.372  0.020  1.372
 T8B  C26  O11  single    1.315  0.020  1.315
 T8B  C26  C27  single    1.468  0.020  1.468
 T8B  O12  C32  single    1.340  0.020  1.340
 T8B  C27  C32  aromatic  1.405  0.020  1.405
 T8B  C27  C28  aromatic  1.400  0.020  1.400
 T8B  C32  C31  aromatic  1.394  0.020  1.394
 T8B  C28  C29  aromatic  1.382  0.020  1.382
 T8B  C31  C30  aromatic  1.383  0.020  1.383
 T8B  C29  C30  aromatic  1.390  0.020  1.390
 T8B  O1   H1   single    0.850  0.020  0.980
 T8B  C2   H2   single    0.970  0.020  1.090
 T8B  C2   H3   single    0.970  0.020  1.090
 T8B  C4   H4   single    0.930  0.020  1.080
 T8B  C6   H5   single    0.930  0.020  1.080
 T8B  C8   H6   single    0.930  0.020  1.080
 T8B  C10  H7   single    0.930  0.020  1.080
 T8B  C13  H8   single    0.970  0.020  1.090
 T8B  C13  H9   single    0.970  0.020  1.090
 T8B  C13  H10  single    0.970  0.020  1.090
 T8B  O7   H11  single    0.850  0.020  0.980
 T8B  C19  H12  single    0.970  0.020  1.090
 T8B  C19  H13  single    0.970  0.020  1.090
 T8B  C19  H14  single    0.970  0.020  1.090
 T8B  C22  H15  single    0.970  0.020  1.090
 T8B  C22  H16  single    0.970  0.020  1.090
 T8B  C22  H17  single    0.970  0.020  1.090
 T8B  C25  H18  single    0.930  0.020  1.080
 T8B  O11  H19  single    0.850  0.020  0.980
 T8B  C28  H20  single    0.930  0.020  1.080
 T8B  C29  H21  single    0.930  0.020  1.080
 T8B  C30  H22  single    0.930  0.020  1.080
 T8B  C31  H23  single    0.930  0.020  1.080
 T8B  O12  H24  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
 T8B  H1   O1   C1   110.07  3.000
 T8B  C2   C1   O2   124.78  3.000
 T8B  C2   C1   O1   111.45  3.000
 T8B  O2   C1   O1   123.76  3.000
 T8B  H3   C2   H2   105.29  3.000
 T8B  H3   C2   C3   109.47  3.000
 T8B  H2   C2   C3   112.27  3.000
 T8B  H3   C2   C1   107.14  3.000
 T8B  H2   C2   C1   109.04  3.000
 T8B  C3   C2   C1   113.22  3.000
 T8B  C23  C3   C4   118.83  3.000
 T8B  C23  C3   C2   121.73  3.000
 T8B  C4   C3   C2   119.43  3.000
 T8B  H4   C4   C5   118.04  3.000
 T8B  H4   C4   C3   119.98  3.000
 T8B  C5   C4   C3   121.97  3.000
 T8B  C20  C5   C6   120.29  3.000
 T8B  C20  C5   C4   119.82  3.000
 T8B  C6   C5   C4   119.87  3.000
 T8B  H5   C6   C7   119.29  3.000
 T8B  H5   C6   C5   119.14  3.000
 T8B  C7   C6   C5   121.56  3.000
 T8B  C17  C7   C8   120.73  3.000
 T8B  C17  C7   C6   119.33  3.000
 T8B  C8   C7   C6   119.93  3.000
 T8B  H6   C8   C9   120.62  3.000
 T8B  H6   C8   C7   118.95  3.000
 T8B  C9   C8   C7   120.43  3.000
 T8B  C15  C9   C10  116.98  3.000
 T8B  C15  C9   C8   120.23  3.000
 T8B  C10  C9   C8   122.79  3.000
 T8B  H7   C10  C11  119.86  3.000
 T8B  H7   C10  C9   120.14  3.000
 T8B  C11  C10  C9   120.00  3.000
 T8B  O5   C11  C12  114.66  3.000
 T8B  O5   C11  C10  122.75  3.000
 T8B  C12  C11  C10  122.59  3.000
 T8B  O4   C12  O3   125.43  3.000
 T8B  O3   C12  C11  122.41  3.000
 T8B  O4   C12  C11  112.15  3.000
 T8B  C13  O4   C12  117.43  3.000
 T8B  H10  C13  H9   109.52  3.000
 T8B  H10  C13  H8   109.59  3.000
 T8B  H9   C13  H8   109.57  3.000
 T8B  H10  C13  O4   111.10  3.000
 T8B  H9   C13  O4   111.22  3.000
 T8B  H8   C13  O4   105.76  3.000
 T8B  C14  O5   C11  122.08  3.000
 T8B  C15  C14  O6   125.06  3.000
 T8B  C15  C14  O5   118.43  3.000
 T8B  O6   C14  O5   116.51  3.000
 T8B  C16  C15  C14  119.27  3.000
 T8B  C16  C15  C9   121.00  3.000
 T8B  C14  C15  C9   119.72  3.000
 T8B  C17  C16  O7   119.13  3.000
 T8B  C17  C16  C15  119.65  3.000
 T8B  O7   C16  C15  121.20  3.000
 T8B  H11  O7   C16  108.48  3.000
 T8B  C18  C17  C16  123.16  3.000
 T8B  C18  C17  C7   119.13  3.000
 T8B  C16  C17  C7   117.69  3.000
 T8B  C20  C18  O8   119.38  3.000
 T8B  C20  C18  C17  120.88  3.000
 T8B  O8   C18  C17  119.74  3.000
 T8B  C19  O8   C18  114.81  3.000
 T8B  H14  C19  H13  108.50  3.000
 T8B  H14  C19  H12  109.04  3.000
 T8B  H13  C19  H12  108.90  3.000
 T8B  H14  C19  O8   111.04  3.000
 T8B  H13  C19  O8   112.43  3.000
 T8B  H12  C19  O8   106.86  3.000
 T8B  C21  C20  C18  124.48  3.000
 T8B  C21  C20  C5   117.20  3.000
 T8B  C18  C20  C5   118.30  3.000
 T8B  C23  C21  O9   119.68  3.000
 T8B  C23  C21  C20  120.98  3.000
 T8B  O9   C21  C20  119.28  3.000
 T8B  C22  O9   C21  117.49  3.000
 T8B  H17  C22  H16  108.52  3.000
 T8B  H17  C22  H15  108.55  3.000
 T8B  H16  C22  H15  108.82  3.000
 T8B  H17  C22  O9   112.02  3.000
 T8B  H16  C22  O9   111.83  3.000
 T8B  H15  C22  O9   107.00  3.000
 T8B  C24  C23  C21  118.92  3.000
 T8B  C24  C23  C3   119.97  3.000
 T8B  C21  C23  C3   121.06  3.000
 T8B  C25  C24  O10  122.74  3.000
 T8B  C25  C24  C23  117.70  3.000
 T8B  O10  C24  C23  119.56  3.000
 T8B  H18  C25  C26  120.53  3.000
 T8B  H18  C25  C24  119.17  3.000
 T8B  C26  C25  C24  120.26  3.000
 T8B  C27  C26  O11  114.17  3.000
 T8B  C27  C26  C25  124.91  3.000
 T8B  O11  C26  C25  120.88  3.000
 T8B  H19  O11  C26  106.76  3.000
 T8B  C32  C27  C28  118.49  3.000
 T8B  C28  C27  C26  118.53  3.000
 T8B  C32  C27  C26  122.98  3.000
 T8B  H20  C28  C29  119.14  3.000
 T8B  H20  C28  C27  119.20  3.000
 T8B  C29  C28  C27  121.64  3.000
 T8B  H21  C29  C30  120.65  3.000
 T8B  H21  C29  C28  120.15  3.000
 T8B  C30  C29  C28  119.20  3.000
 T8B  H22  C30  C31  119.31  3.000
 T8B  H22  C30  C29  120.30  3.000
 T8B  C31  C30  C29  120.38  3.000
 T8B  H23  C31  C32  119.43  3.000
 T8B  H23  C31  C30  119.97  3.000
 T8B  C32  C31  C30  120.60  3.000
 T8B  O12  C32  C31  121.16  3.000
 T8B  C31  C32  C27  119.68  3.000
 T8B  O12  C32  C27  119.14  3.000
 T8B  H24  O12  C32  110.46  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
 T8B  CONST_01  C6   C5   C4   C3    180.00   0.0  0
 T8B  CONST_02  C20  C5   C4   C3      0.00   0.0  0
 T8B  CONST_03  C20  C21  C23  C3      0.00   0.0  0
 T8B  CONST_04  C7   C6   C5   C4    180.00   0.0  0
 T8B  CONST_05  C18  C20  C5   C4    180.00   0.0  0
 T8B  CONST_06  C21  C20  C5   C4      0.00   0.0  0
 T8B  CONST_07  C21  C23  C3   C4      0.00   0.0  0
 T8B  CONST_08  C8   C7   C6   C5    180.00   0.0  0
 T8B  CONST_09  C17  C7   C6   C5      0.00   0.0  0
 T8B  CONST_10  C17  C18  C20  C5      0.00   0.0  0
 T8B  CONST_11  C23  C21  C20  C5      0.00   0.0  0
 T8B  CONST_12  C23  C3   C4   C5      0.00   0.0  0
 T8B  CONST_13  C9   C8   C7   C6    180.00   0.0  0
 T8B  CONST_14  C16  C17  C7   C6    180.00   0.0  0
 T8B  CONST_15  C18  C17  C7   C6      0.00   0.0  0
 T8B  CONST_16  C18  C20  C5   C6      0.00   0.0  0
 T8B  CONST_17  C21  C20  C5   C6    180.00   0.0  0
 T8B  CONST_18  C15  C9   C8   C7      0.00   0.0  0
 T8B  CONST_19  C15  C16  C17  C7      0.00   0.0  0
 T8B  CONST_20  C20  C18  C17  C7      0.00   0.0  0
 T8B  CONST_21  C20  C5   C6   C7      0.00   0.0  0
 T8B  CONST_22  C16  C15  C9   C8      0.00   0.0  0
 T8B  CONST_23  C16  C17  C7   C8      0.00   0.0  0
 T8B  CONST_24  C18  C17  C7   C8    180.00   0.0  0
 T8B  CONST_25  C17  C16  C15  C9      0.00   0.0  0
 T8B  CONST_26  C17  C7   C8   C9      0.00   0.0  0
 T8B  CONST_27  C18  C17  C16  C15   180.00   0.0  0
 T8B  CONST_28  C20  C18  C17  C16   180.00   0.0  0
 T8B  CONST_29  C21  C20  C18  C17   180.00   0.0  0
 T8B  CONST_30  C23  C21  C20  C18   180.00   0.0  0
 T8B  CONST_31  C30  C31  C32  C27     0.00   0.0  0
 T8B  CONST_32  C30  C29  C28  C27     0.00   0.0  0
 T8B  CONST_33  C31  C32  C27  C28     0.00   0.0  0
 T8B  CONST_34  C31  C30  C29  C28     0.00   0.0  0
 T8B  CONST_35  C32  C27  C28  C29     0.00   0.0  0
 T8B  CONST_36  C32  C31  C30  C29     0.00   0.0  0
 T8B  CONST_37  C5   C4   C3   C2    180.00   0.0  0
 T8B  CONST_38  C21  C23  C3   C2    180.00   0.0  0
 T8B  CONST_39  O9   C21  C23  C3    180.00   0.0  0
 T8B  CONST_40  C24  C23  C3   C4    180.00   0.0  0
 T8B  CONST_41  O8   C18  C20  C5    180.00   0.0  0
 T8B  CONST_42  O9   C21  C20  C5    180.00   0.0  0
 T8B  CONST_43  O7   C16  C17  C7    180.00   0.0  0
 T8B  CONST_44  O8   C18  C17  C7    180.00   0.0  0
 T8B  CONST_45  O7   C16  C15  C9    180.00   0.0  0
 T8B  CONST_46  O7   C16  C15  C14     0.00   0.0  0
 T8B  CONST_47  O8   C18  C17  C16     0.00   0.0  0
 T8B  CONST_48  C18  C17  C16  O7      0.00   0.0  0
 T8B  CONST_49  O9   C21  C20  C18     0.00   0.0  0
 T8B  CONST_50  C21  C20  C18  O8      0.00   0.0  0
 T8B  CONST_51  C24  C23  C21  C20   180.00   0.0  0
 T8B  CONST_52  C31  C32  C27  C26   180.00   0.0  0
 T8B  CONST_53  C29  C28  C27  C26   180.00   0.0  0
 T8B  CONST_54  O12  C32  C27  C28   180.00   0.0  0
 T8B  CONST_55  O12  C32  C31  C30   180.00   0.0  0
 T8B  CONST_56  H5   C6   C5   C4      0.00   0.0  0
 T8B  CONST_57  H6   C8   C7   C6      0.00   0.0  0
 T8B  CONST_58  H4   C4   C5   C6      0.00   0.0  0
 T8B  CONST_59  H23  C31  C32  C27   180.00   0.0  0
 T8B  CONST_60  H21  C29  C28  C27   180.00   0.0  0
 T8B  CONST_61  H22  C30  C29  C28   180.00   0.0  0
 T8B  CONST_62  H20  C28  C29  C30   180.00   0.0  0
 T8B  CONST_63  H1   O1   C1   O2      0.00   0.0  0
 T8B  Var_01    C11  C10  C9   C8   -178.63  30.0  1
 T8B  Var_02    O5   C11  C10  C9      0.70  30.0  1
 T8B  Var_03    O5   C14  C15  C9      2.10  30.0  1
 T8B  Var_04    C15  C14  O5   C11    -0.86  30.0  1
 T8B  Var_05    C4   C3   C2   C1    112.19  30.0  3
 T8B  Var_06    O10  C24  C23  C3    115.62  30.0  2
 T8B  Var_07    O4   C12  C11  C10   179.55  30.0  2
 T8B  Var_08    C20  C18  O8   C19  -101.52  30.0  2
 T8B  Var_09    C23  C21  O9   C22   -74.93  30.0  2
 T8B  Var_10    C32  C27  C26  C25    35.37  30.0  2
 T8B  Var_11    C27  C26  C25  C24   178.77   0.0  2
 T8B  Var_12    C3   C2   C1   O1    171.10  30.0  1
 T8B  Var_13    C26  C25  C24  C23   177.61  30.0  2
 T8B  Var_14    H12  C19  O8   C18   179.89  30.0  3
 T8B  Var_15    H15  C22  O9   C21  -158.28  30.0  3
 T8B  Var_16    H8   C13  O4   C12   180.00  30.0  3

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
 T8B  plan-1  C26  0.020
 T8B  plan-1  C27  0.020
 T8B  plan-1  C28  0.020
 T8B  plan-1  C29  0.020
 T8B  plan-1  C30  0.020
 T8B  plan-1  C31  0.020
 T8B  plan-1  C32  0.020
 T8B  plan-1  O12  0.020
 T8B  plan-1  H20  0.020
 T8B  plan-1  H21  0.020
 T8B  plan-1  H22  0.020
 T8B  plan-1  H23  0.020
 T8B  plan-2  C24  0.020
 T8B  plan-2  C25  0.020
 T8B  plan-2  C26  0.020
 T8B  plan-2  O11  0.020
 T8B  plan-2  C27  0.020
 T8B  plan-2  H18  0.020
 T8B  plan-3  C2   0.020
 T8B  plan-3  C3   0.020
 T8B  plan-3  C4   0.020
 T8B  plan-3  C5   0.020
 T8B  plan-3  C6   0.020
 T8B  plan-3  C7   0.020
 T8B  plan-3  C8   0.020
 T8B  plan-3  C9   0.020
 T8B  plan-3  C10  0.020
 T8B  plan-3  C14  0.020
 T8B  plan-3  C15  0.020
 T8B  plan-3  C16  0.020
 T8B  plan-3  O7   0.020
 T8B  plan-3  C17  0.020
 T8B  plan-3  C18  0.020
 T8B  plan-3  O8   0.020
 T8B  plan-3  C20  0.020
 T8B  plan-3  C21  0.020
 T8B  plan-3  O9   0.020
 T8B  plan-3  C23  0.020
 T8B  plan-3  C24  0.020
 T8B  plan-3  H4   0.020
 T8B  plan-3  H5   0.020
 T8B  plan-3  H6   0.020
 T8B  plan-4  C23  0.020
 T8B  plan-4  C24  0.020
 T8B  plan-4  O10  0.020
 T8B  plan-4  C25  0.020
 T8B  plan-5  O1   0.020
 T8B  plan-5  C1   0.020
 T8B  plan-5  O2   0.020
 T8B  plan-5  C2   0.020
 T8B  plan-5  H1   0.020
 T8B  plan-6  O5   0.020
 T8B  plan-6  C14  0.020
 T8B  plan-6  O6   0.020
 T8B  plan-6  C15  0.020
 T8B  plan-7  C11  0.020
 T8B  plan-7  C12  0.020
 T8B  plan-7  O3   0.020
 T8B  plan-7  O4   0.020

