# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Sat Jul 30 05:19:14 2022
#   Inital geometry file: a 165 line input string
#   Ligand name: (~{E})-4-[8-methoxy-2,2-dimethyl-7-(3-methylbut-2-enyl)-9-oxidanyl-6-oxidanylidene-pyrano[3,2-b]xanthen-5-yl]oxybut-2-enoic acid
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: COc1c(O)cc2Oc3cc4OC(C)(C)C=Cc4c(OC\C=C\C(O)=O)c3C(=O)c2c1CC=C(C)C
#
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
 0X8  0X8  "(~{E})-4-[8-methoxy-2,2-dimethyl-7-(3-methylbut-2-enyl)-9-oxidanyl-6-oxidanylidene-pyrano[3,2-b]xanthen-5-yl]oxybut-2-enoic acid"  ligand  63  36  .  2022-09-22  2022-09-22
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_0X8
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
 0X8  C1   C  C      0   0.188  -2.4547  -7.3219  -52.2086
 0X8  C2   C  C      0   0.342  -2.1228  -8.1463  -53.3010
 0X8  C3   C  C1     0  -0.472  -2.4812  -7.7728  -54.5782
 0X8  C8   C  CR66   0   0.379  -4.0121  -5.1164  -56.3761
 0X8  C4   C  CR6    0   0.352  -3.1754  -6.5862  -54.7494
 0X8  C5   C  CR6    0  -0.151  -3.5648  -5.7672  -53.6857
 0X8  C6   C  C      0   0.036  -3.1854  -6.1579  -52.3729
 0X8  O36  O  O      0  -0.595  -7.5489   1.7117  -52.5631
 0X8  C34  C  C      0   0.389  -7.9699   0.6410  -52.0828
 0X8  O35  O  OC    -1  -0.607  -8.6278   0.4895  -51.0336
 0X8  C33  C  C1     0  -0.397  -7.6596  -0.6377  -52.8386
 0X8  C32  C  C1     0  -0.219  -7.0157  -0.6789  -54.0008
 0X8  C31  C  CH2    0  -0.218  -6.7624  -1.9320  -54.7624
 0X8  C14  C  CR6    0   0.328  -4.9802  -2.9872  -55.8772
 0X8  C9   C  CR66   0  -0.253  -4.4651  -4.2157  -55.4092
 0X8  C10  C  CR6    0   0.428  -4.3776  -4.5733  -53.9847
 0X8  O19  O  O      0  -0.406  -4.9479  -3.9280  -53.1210
 0X8  C25  C  CH2    0  -0.581  -3.5165  -5.3485  -51.1407
 0X8  C26  C  C1     0  -0.250  -2.6472  -4.1265  -51.0214
 0X8  C27  C  C      0   0.075  -2.0486  -3.6643  -49.9209
 0X8  C29  C  CH3    0  -0.724  -2.1381  -4.2917  -48.5618
 0X8  C28  C  CH3    0  -0.702  -1.2130  -2.4179  -49.9715
 0X8  O22  O  O2     0  -0.498  -2.0453  -7.7636  -50.9827
 0X8  C23  C  CH3    0  -0.425  -0.7931  -7.2304  -50.5502
 0X8  C13  C  CR66   0  -0.124  -5.0627  -2.7067  -57.2341
 0X8  C18  C  CR16   0  -0.205  -5.4727  -1.4155  -57.7631
 0X8  C17  C  CR16   0  -0.252  -5.7193  -1.2886  -59.0649
 0X8  C16  C  CR6    0   0.142  -5.6458  -2.4758  -59.9830
 0X8  C20  C  CH3    0  -0.661  -5.1240  -2.0803  -61.3538
 0X8  C21  C  CH3    0  -0.648  -7.0128  -3.1457  -60.0871
 0X8  O15  O  O      0  -0.483  -4.6937  -3.4373  -59.4723
 0X8  C12  C  CR66   0   0.392  -4.6484  -3.6802  -58.1608
 0X8  C11  C  CR16   0  -0.488  -4.1170  -4.8832  -57.7391
 0X8  O7   O  O      0  -0.482  -3.4667  -6.2947  -56.0338
 0X8  O24  O  OH1    0  -0.610  -1.4581  -9.2898  -53.1240
 0X8  H1   H  H      0   0.286  -2.2221  -8.3874  -55.4308
 0X8  H3   H  H      0   0.222  -7.9977  -1.5681  -52.3880
 0X8  H4   H  H      0   0.241  -6.6741   0.2448  -54.4592
 0X8  H5   H  HCH2   0   0.233  -7.3004  -1.9057  -55.7183
 0X8  H6   H  HCH2   0   0.244  -7.1048  -2.8109  -54.2096
 0X8  H7   H  HCH2   0   0.276  -4.5626  -5.0501  -51.1783
 0X8  H8   H  HCH2   0   0.265  -3.4104  -5.9854  -50.2652
 0X8  H9   H  H      0   0.233  -2.5067  -3.5640  -51.9390
 0X8  H10  H  HCH3   0   0.242  -2.6066  -3.6011  -47.8558
 0X8  H11  H  HCH3   0   0.240  -2.7081  -5.2180  -48.5409
 0X8  H12  H  HCH3   0   0.234  -1.1400  -4.5020  -48.1693
 0X8  H13  H  HCH3   0   0.230  -0.1869  -2.6242  -49.6555
 0X8  H14  H  HCH3   0   0.236  -1.1780  -1.9848  -50.9707
 0X8  H15  H  HCH3   0   0.231  -1.6001  -1.6588  -49.2871
 0X8  H16  H  HCH3   0   0.244  -0.5540  -7.7103  -49.6036
 0X8  H17  H  HCH3   0   0.231   0.0040  -7.4439  -51.2669
 0X8  H18  H  HCH3   0   0.244  -0.8510  -6.1511  -50.4008
 0X8  H19  H  HCR6   0   0.267  -5.5465  -0.5659  -57.0970
 0X8  H20  H  HCR6   0   0.265  -6.0135  -0.3386  -59.4938
 0X8  H21  H  HCH3   0   0.244  -4.1450  -1.6057  -61.2840
 0X8  H22  H  HCH3   0   0.244  -5.0476  -2.9493  -62.0079
 0X8  H23  H  HCH3   0   0.238  -5.8107  -1.3717  -61.8161
 0X8  H24  H  HCH3   0   0.240  -7.3729  -3.4703  -59.1094
 0X8  H25  H  HCH3   0   0.242  -7.7403  -2.4412  -60.4915
 0X8  H26  H  HCH3   0   0.241  -6.9749  -4.0113  -60.7510
 0X8  H27  H  HCR6   0   0.281  -3.7722  -5.6206  -58.4522
 0X8  H28  H  HOH1   0   0.477  -1.3698  -9.4754  -52.1788
 0X8  O30  O  O2     0  -0.473  -5.3537  -2.0235  -55.0097

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
 0X8  C20  C16  single    1.519  0.020  1.519
 0X8  C16  C21  single    1.526  0.020  1.526
 0X8  C16  O15  single    1.446  0.020  1.446
 0X8  C16  C17  single    1.503  0.020  1.503
 0X8  O15  C12  single    1.335  0.020  1.335
 0X8  C17  C18  double    1.331  0.020  1.331
 0X8  C12  C11  aromatic  1.381  0.020  1.381
 0X8  C12  C13  aromatic  1.406  0.020  1.406
 0X8  C11  C8   aromatic  1.387  0.020  1.387
 0X8  C18  C13  single    1.454  0.020  1.454
 0X8  C13  C14  aromatic  1.388  0.020  1.388
 0X8  C8   O7   single    1.343  0.020  1.343
 0X8  C8   C9   aromatic  1.397  0.020  1.397
 0X8  O7   C4   single    1.349  0.020  1.349
 0X8  C14  C9   aromatic  1.412  0.020  1.412
 0X8  C14  O30  single    1.349  0.020  1.349
 0X8  C9   C10  single    1.471  0.020  1.471
 0X8  O30  C31  single    1.433  0.020  1.433
 0X8  C4   C3   aromatic  1.385  0.020  1.385
 0X8  C4   C5   aromatic  1.398  0.020  1.398
 0X8  C31  C32  single    1.488  0.020  1.488
 0X8  C3   C2   aromatic  1.378  0.020  1.378
 0X8  C32  C33  double    1.329  0.020  1.329
 0X8  C10  C5   single    1.475  0.020  1.475
 0X8  C10  O19  double    1.220  0.020  1.220
 0X8  C5   C6   aromatic  1.421  0.020  1.421
 0X8  O36  C34  deloc     1.247  0.020  1.247
 0X8  C33  C34  single    1.517  0.020  1.517
 0X8  C2   O24  single    1.334  0.020  1.334
 0X8  C2   C1   aromatic  1.408  0.020  1.408
 0X8  C34  O35  deloc     1.248  0.020  1.248
 0X8  C6   C1   aromatic  1.384  0.020  1.384
 0X8  C6   C25  single    1.511  0.020  1.511
 0X8  C1   O22  single    1.366  0.020  1.366
 0X8  C25  C26  single    1.504  0.020  1.504
 0X8  O22  C23  single    1.428  0.020  1.428
 0X8  C26  C27  double    1.335  0.020  1.335
 0X8  C27  C28  single    1.501  0.020  1.501
 0X8  C27  C29  single    1.500  0.020  1.500
 0X8  C3   H1   single    0.930  0.020  1.080
 0X8  C33  H3   single    0.930  0.020  1.080
 0X8  C32  H4   single    0.930  0.020  1.080
 0X8  C31  H5   single    0.970  0.020  1.090
 0X8  C31  H6   single    0.970  0.020  1.090
 0X8  C25  H7   single    0.970  0.020  1.090
 0X8  C25  H8   single    0.970  0.020  1.090
 0X8  C26  H9   single    0.930  0.020  1.080
 0X8  C29  H10  single    0.970  0.020  1.090
 0X8  C29  H11  single    0.970  0.020  1.090
 0X8  C29  H12  single    0.970  0.020  1.090
 0X8  C28  H13  single    0.970  0.020  1.090
 0X8  C28  H14  single    0.970  0.020  1.090
 0X8  C28  H15  single    0.970  0.020  1.090
 0X8  C23  H16  single    0.970  0.020  1.090
 0X8  C23  H17  single    0.970  0.020  1.090
 0X8  C23  H18  single    0.970  0.020  1.090
 0X8  C18  H19  single    0.930  0.020  1.080
 0X8  C17  H20  single    0.930  0.020  1.080
 0X8  C20  H21  single    0.970  0.020  1.090
 0X8  C20  H22  single    0.970  0.020  1.090
 0X8  C20  H23  single    0.970  0.020  1.090
 0X8  C21  H24  single    0.970  0.020  1.090
 0X8  C21  H25  single    0.970  0.020  1.090
 0X8  C21  H26  single    0.970  0.020  1.090
 0X8  C11  H27  single    0.930  0.020  1.080
 0X8  O24  H28  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
 0X8  O22  C1   C6   122.47  3.000
 0X8  O22  C1   C2   115.87  3.000
 0X8  C6   C1   C2   121.64  3.000
 0X8  O24  C2   C3   119.00  3.000
 0X8  O24  C2   C1   121.07  3.000
 0X8  C3   C2   C1   119.93  3.000
 0X8  H1   C3   C4   120.59  3.000
 0X8  H1   C3   C2   120.92  3.000
 0X8  C4   C3   C2   118.49  3.000
 0X8  O7   C8   C11  115.39  3.000
 0X8  O7   C8   C9   121.40  3.000
 0X8  C11  C8   C9   123.19  3.000
 0X8  O7   C4   C5   122.53  3.000
 0X8  C5   C4   C3   123.19  3.000
 0X8  O7   C4   C3   114.27  3.000
 0X8  C10  C5   C6   123.84  3.000
 0X8  C6   C5   C4   117.87  3.000
 0X8  C10  C5   C4   118.27  3.000
 0X8  C25  C6   C5   123.19  3.000
 0X8  C25  C6   C1   117.99  3.000
 0X8  C5   C6   C1   118.81  3.000
 0X8  C33  C34  O35  115.11  3.000
 0X8  O35  C34  O36  127.33  3.000
 0X8  C33  C34  O36  117.56  3.000
 0X8  H3   C33  C32  119.09  3.000
 0X8  H3   C33  C34  116.81  3.000
 0X8  C32  C33  C34  124.10  3.000
 0X8  H4   C32  C31  116.52  3.000
 0X8  H4   C32  C33  119.66  3.000
 0X8  C31  C32  C33  123.78  3.000
 0X8  H6   C31  H5   107.83  3.000
 0X8  H6   C31  O30  110.10  3.000
 0X8  H5   C31  O30  109.46  3.000
 0X8  H6   C31  C32  111.40  3.000
 0X8  H5   C31  C32  110.02  3.000
 0X8  O30  C31  C32  108.02  3.000
 0X8  C13  C14  C9   121.43  3.000
 0X8  C9   C14  O30  120.62  3.000
 0X8  C13  C14  O30  117.89  3.000
 0X8  C10  C9   C14  123.65  3.000
 0X8  C10  C9   C8   119.61  3.000
 0X8  C14  C9   C8   116.74  3.000
 0X8  O19  C10  C9   121.95  3.000
 0X8  O19  C10  C5   122.85  3.000
 0X8  C9   C10  C5   115.20  3.000
 0X8  H8   C25  H7   106.39  3.000
 0X8  H8   C25  C26  110.81  3.000
 0X8  H7   C25  C26  109.60  3.000
 0X8  H8   C25  C6   108.74  3.000
 0X8  H7   C25  C6   109.23  3.000
 0X8  C26  C25  C6   111.91  3.000
 0X8  H9   C26  C27  117.34  3.000
 0X8  H9   C26  C25  115.38  3.000
 0X8  C27  C26  C25  127.27  3.000
 0X8  C28  C27  C29  114.27  3.000
 0X8  C29  C27  C26  125.13  3.000
 0X8  C28  C27  C26  120.60  3.000
 0X8  H12  C29  H11  107.92  3.000
 0X8  H12  C29  H10  106.33  3.000
 0X8  H11  C29  H10  107.51  3.000
 0X8  H12  C29  C27  110.58  3.000
 0X8  H11  C29  C27  113.88  3.000
 0X8  H10  C29  C27  110.28  3.000
 0X8  H15  C28  H14  108.03  3.000
 0X8  H15  C28  H13  106.41  3.000
 0X8  H14  C28  H13  108.06  3.000
 0X8  H15  C28  C27  111.00  3.000
 0X8  H14  C28  C27  112.25  3.000
 0X8  H13  C28  C27  110.85  3.000
 0X8  C23  O22  C1   114.45  3.000
 0X8  H18  C23  H17  108.76  3.000
 0X8  H18  C23  H16  109.20  3.000
 0X8  H17  C23  H16  108.92  3.000
 0X8  H18  C23  O22  111.36  3.000
 0X8  H17  C23  O22  111.59  3.000
 0X8  H16  C23  O22  106.95  3.000
 0X8  C12  C13  C18  117.25  3.000
 0X8  C18  C13  C14  123.48  3.000
 0X8  C12  C13  C14  119.13  3.000
 0X8  H19  C18  C17  120.97  3.000
 0X8  H19  C18  C13  119.50  3.000
 0X8  C17  C18  C13  119.51  3.000
 0X8  H20  C17  C16  117.67  3.000
 0X8  H20  C17  C18  121.42  3.000
 0X8  C16  C17  C18  120.88  3.000
 0X8  O15  C16  C21  108.79  3.000
 0X8  O15  C16  C20  105.40  3.000
 0X8  C21  C16  C20  111.13  3.000
 0X8  O15  C16  C17  109.98  3.000
 0X8  C21  C16  C17  110.17  3.000
 0X8  C20  C16  C17  111.25  3.000
 0X8  H23  C20  H22  107.93  3.000
 0X8  H23  C20  H21  108.05  3.000
 0X8  H22  C20  H21  108.81  3.000
 0X8  H23  C20  C16  109.62  3.000
 0X8  H22  C20  C16  110.97  3.000
 0X8  H21  C20  C16  111.35  3.000
 0X8  H26  C21  H25  108.05  3.000
 0X8  H26  C21  H24  108.69  3.000
 0X8  H25  C21  H24  107.72  3.000
 0X8  H26  C21  C16  111.01  3.000
 0X8  H25  C21  C16  109.84  3.000
 0X8  H24  C21  C16  111.41  3.000
 0X8  C12  O15  C16  119.36  3.000
 0X8  C11  C12  O15  118.14  3.000
 0X8  C11  C12  C13  121.00  3.000
 0X8  O15  C12  C13  120.77  3.000
 0X8  H27  C11  C12  120.99  3.000
 0X8  H27  C11  C8   120.59  3.000
 0X8  C12  C11  C8   118.41  3.000
 0X8  C4   O7   C8   121.34  3.000
 0X8  H28  O24  C2   109.86  3.000
 0X8  C14  O30  C31  115.38  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
 0X8  CONST_01  C4   C3   C2   C1      0.00   0.0  0
 0X8  CONST_02  C4   C5   C6   C1      0.00   0.0  0
 0X8  CONST_03  C5   C4   C3   C2      0.00   0.0  0
 0X8  CONST_04  C5   C6   C1   C2      0.00   0.0  0
 0X8  CONST_05  C8   O7   C4   C3    180.00   0.0  0
 0X8  CONST_06  C6   C5   C4   C3      0.00   0.0  0
 0X8  CONST_07  C6   C1   C2   C3      0.00   0.0  0
 0X8  CONST_08  C13  C12  C11  C8      0.00   0.0  0
 0X8  CONST_09  C5   C4   O7   C8      0.00   0.0  0
 0X8  CONST_10  C13  C14  C9   C8      0.00   0.0  0
 0X8  CONST_11  C5   C10  C9   C8      0.00   0.0  0
 0X8  CONST_12  C11  C8   O7   C4    180.00   0.0  0
 0X8  CONST_13  C9   C8   O7   C4      0.00   0.0  0
 0X8  CONST_14  C9   C10  C5   C4      0.00   0.0  0
 0X8  CONST_15  C14  C9   C10  C5    180.00   0.0  0
 0X8  CONST_16  C9   C10  C5   C6    180.00   0.0  0
 0X8  CONST_17  C11  C12  C13  C14     0.00   0.0  0
 0X8  CONST_18  C11  C8   C9   C14     0.00   0.0  0
 0X8  CONST_19  C12  C11  C8   C9      0.00   0.0  0
 0X8  CONST_20  C12  C13  C14  C9      0.00   0.0  0
 0X8  CONST_21  C25  C6   C1   C2    180.00   0.0  0
 0X8  CONST_22  O22  C1   C2   C3    180.00   0.0  0
 0X8  CONST_23  O30  C14  C9   C8    180.00   0.0  0
 0X8  CONST_24  O19  C10  C9   C8    180.00   0.0  0
 0X8  CONST_25  O24  C2   C3   C4    180.00   0.0  0
 0X8  CONST_26  O19  C10  C5   C4    180.00   0.0  0
 0X8  CONST_27  C25  C6   C5   C4    180.00   0.0  0
 0X8  CONST_28  O22  C1   C6   C5    180.00   0.0  0
 0X8  CONST_29  O19  C10  C5   C6      0.00   0.0  0
 0X8  CONST_30  O24  C2   C1   C6    180.00   0.0  0
 0X8  CONST_31  C12  C13  C14  O30   180.00   0.0  0
 0X8  CONST_32  C18  C13  C14  O30     0.00   0.0  0
 0X8  CONST_33  C10  C9   C14  O30     0.00   0.0  0
 0X8  CONST_34  O19  C10  C9   C14     0.00   0.0  0
 0X8  CONST_35  C25  C6   C5   C10     0.00   0.0  0
 0X8  CONST_36  H1   C3   C2   C1    180.00   0.0  0
 0X8  CONST_37  H1   C3   C4   C5    180.00   0.0  0
 0X8  CONST_38  H27  C11  C8   C9    180.00   0.0  0
 0X8  CONST_39  H27  C11  C12  C13   180.00   0.0  0
 0X8  CONST_40  H27  C11  C12  O15     0.00   0.0  0
 0X8  CONST_41  H27  C11  C8   O7      0.00   0.0  0
 0X8  CONST_42  H1   C3   C4   O7      0.00   0.0  0
 0X8  Var_01    C17  C18  C13  C14  -169.91  30.0  1
 0X8  Var_02    C16  O15  C12  C13   -26.15  30.0  1
 0X8  Var_03    C16  C17  C18  C13     3.05  30.0  1
 0X8  Var_04    O15  C16  C17  C18   -28.91  30.0  1
 0X8  Var_05    C12  O15  C16  C17    40.53  30.0  1
 0X8  Var_06    C12  C13  C18  C17    14.37  30.0  1
 0X8  Var_07    C11  C12  O15  C16   157.29  30.0  1
 0X8  Var_08    C20  C16  C17  C18  -145.31  30.0  1
 0X8  Var_09    C21  C16  C17  C18    90.99  30.0  1
 0X8  Var_10    C12  O15  C16  C20   160.54  30.0  1
 0X8  Var_11    C12  O15  C16  C21   -80.21  30.0  1
 0X8  Var_12    H19  C18  C13  C14    11.75  30.0  1
 0X8  Var_13    H20  C17  C18  C13  -179.16  30.0  1
 0X8  Var_14    H19  C18  C17  C16  -178.64  30.0  1
 0X8  Var_15    H20  C17  C16  O15   153.22  30.0  1
 0X8  Var_16    H19  C18  C13  C12  -163.97  30.0  1
 0X8  Var_17    C26  C25  C6   C1    103.66  30.0  2
 0X8  Var_18    C23  O22  C1   C2     94.63  30.0  2
 0X8  Var_19    C26  C25  C6   C5    -75.07  30.0  2
 0X8  Var_20    C23  O22  C1   C6    -87.21  30.0  2
 0X8  Var_21    C13  C14  O30  C31    82.58  30.0  2
 0X8  Var_22    C9   C14  O30  C31  -100.28  30.0  2
 0X8  Var_23    H7   C25  C6   C1   -134.79  30.0  2
 0X8  Var_24    H8   C25  C6   C1    -19.08  30.0  2
 0X8  Var_25    H7   C25  C6   C5     46.48  30.0  2
 0X8  Var_26    H8   C25  C6   C5    162.19  30.0  2
 0X8  Var_27    H21  C20  C16  C17    57.13  30.0  3
 0X8  Var_28    H22  C20  C16  C17   178.50  30.0  3
 0X8  Var_29    H23  C20  C16  C17   -62.38  30.0  3
 0X8  Var_30    H24  C21  C16  C17   -58.67  30.0  3
 0X8  Var_31    H25  C21  C16  C17    60.60  30.0  3
 0X8  Var_32    H26  C21  C16  C17  -179.96  30.0  3
 0X8  Var_33    H20  C17  C16  C20    36.83  30.0  1
 0X8  Var_34    H20  C17  C16  C21   -86.87  30.0  1
 0X8  Var_35    H21  C20  C16  O15   -62.04  30.0  3
 0X8  Var_36    H22  C20  C16  O15    59.33  30.0  3
 0X8  Var_37    H23  C20  C16  O15   178.45  30.0  3
 0X8  Var_38    H24  C21  C16  O15    61.95  30.0  3
 0X8  Var_39    H25  C21  C16  O15  -178.77  30.0  3
 0X8  Var_40    H26  C21  C16  O15   -59.34  30.0  3
 0X8  Var_41    C27  C26  C25  C6   -136.25  30.0  3
 0X8  Var_42    C14  O30  C31  C32  -169.56  30.0  1
 0X8  Var_43    H16  C23  O22  C1   -176.17  30.0  3
 0X8  Var_44    H17  C23  O22  C1    -57.15  30.0  3
 0X8  Var_45    H18  C23  O22  C1     64.60  30.0  3
 0X8  Var_46    H9   C26  C25  C6     44.28  30.0  3
 0X8  Var_47    H5   C31  O30  C14   -49.78  30.0  3
 0X8  Var_48    H6   C31  O30  C14    68.59  30.0  3
 0X8  Var_49    H24  C21  C16  C20   177.56  30.0  3
 0X8  Var_50    H25  C21  C16  C20   -63.17  30.0  3
 0X8  Var_51    H26  C21  C16  C20    56.27  30.0  3
 0X8  Var_52    H21  C20  C16  C21  -179.72  30.0  3
 0X8  Var_53    H22  C20  C16  C21   -58.35  30.0  3
 0X8  Var_54    H23  C20  C16  C21    60.77  30.0  3
 0X8  Var_55    C31  C32  C33  C34  -177.48   0.0  2
 0X8  Var_56    C28  C27  C26  C25  -179.74   0.0  2
 0X8  Var_57    C29  C27  C26  C25    -0.23   0.0  2
 0X8  Var_58    C32  C33  C34  O36    -2.75  30.0  3
 0X8  Var_59    C32  C33  C34  O35   177.33  30.0  3
 0X8  Var_60    O30  C31  C32  C33  -125.31  30.0  2
 0X8  Var_61    H4   C32  C33  C34     0.34   0.0  2
 0X8  Var_62    H3   C33  C32  C31     2.17   0.0  2
 0X8  Var_63    H9   C26  C27  C29   179.23   0.0  2
 0X8  Var_64    H9   C26  C27  C28    -0.28   0.0  2
 0X8  Var_65    H3   C33  C34  O36   177.60  30.0  3
 0X8  Var_66    H3   C33  C34  O35    -2.32  30.0  3
 0X8  Var_67    H5   C31  C32  C33   115.25  30.0  2
 0X8  Var_68    H6   C31  C32  C33    -4.27  30.0  2
 0X8  Var_69    H4   C32  C31  O30    56.81  30.0  3
 0X8  Var_70    H13  C28  C27  C26  -120.84  30.0  3
 0X8  Var_71    H14  C28  C27  C26     0.10  30.0  3
 0X8  Var_72    H15  C28  C27  C26   121.12  30.0  3
 0X8  Var_73    H10  C29  C27  C26  -117.93  30.0  3
 0X8  Var_74    H11  C29  C27  C26     3.04  30.0  3
 0X8  Var_75    H12  C29  C27  C26   124.75  30.0  3
 0X8  Var_76    H7   C25  C26  C27   102.42  30.0  3
 0X8  Var_77    H8   C25  C26  C27   -14.69  30.0  3
 0X8  Var_78    H13  C28  C27  C29    59.59  30.0  3
 0X8  Var_79    H14  C28  C27  C29  -179.46  30.0  3
 0X8  Var_80    H15  C28  C27  C29   -58.44  30.0  3
 0X8  Var_81    H10  C29  C27  C28    61.61  30.0  3
 0X8  Var_82    H11  C29  C27  C28  -177.42  30.0  3
 0X8  Var_83    H12  C29  C27  C28   -55.71  30.0  3
 0X8  Var_84    H4   C32  C33  H3    179.99   0.0  2

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
 0X8  plan-1  C5   0.020
 0X8  plan-1  C9   0.020
 0X8  plan-1  C10  0.020
 0X8  plan-1  O19  0.020
 0X8  plan-2  C1   0.020
 0X8  plan-2  C2   0.020
 0X8  plan-2  C3   0.020
 0X8  plan-2  C4   0.020
 0X8  plan-2  C5   0.020
 0X8  plan-2  C6   0.020
 0X8  plan-2  C10  0.020
 0X8  plan-2  C25  0.020
 0X8  plan-2  O22  0.020
 0X8  plan-2  O7   0.020
 0X8  plan-2  O24  0.020
 0X8  plan-2  H1   0.020
 0X8  plan-3  C8   0.020
 0X8  plan-3  C14  0.020
 0X8  plan-3  C9   0.020
 0X8  plan-3  C10  0.020
 0X8  plan-3  C13  0.020
 0X8  plan-3  C18  0.020
 0X8  plan-3  O15  0.020
 0X8  plan-3  C12  0.020
 0X8  plan-3  C11  0.020
 0X8  plan-3  O7   0.020
 0X8  plan-3  H27  0.020
 0X8  plan-3  O30  0.020
 0X8  plan-4  O36  0.020
 0X8  plan-4  C34  0.020
 0X8  plan-4  O35  0.020
 0X8  plan-4  C33  0.020
 0X8  plan-5  C34  0.020
 0X8  plan-5  C33  0.020
 0X8  plan-5  C32  0.020
 0X8  plan-5  C31  0.020
 0X8  plan-5  H3   0.020
 0X8  plan-5  H4   0.020
 0X8  plan-6  C25  0.020
 0X8  plan-6  C26  0.020
 0X8  plan-6  C27  0.020
 0X8  plan-6  C29  0.020
 0X8  plan-6  C28  0.020
 0X8  plan-6  H9   0.020

