# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Tue Jun  2 08:56:02 2020
#   Inital geometry file: a 168 line input string
#   Ligand name: 2-{(8E)-8-[2-(1,3-benzothiazol-2-yl)hydrazinylidene]-5,6,7,8-tetrahydronaphthalen-2-yl}-5-(4-phenylbutyl)-1,3-thiazole-4-carboxylic acid
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: OC(=O)c1nc(sc1CCCCc2ccccc2)c3ccc4CCC\C(=N/Nc5sc6ccccc6n5)c4c3
#
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
 X8U  X8U  '2-{(8E)-8-[2-(1,3-benzothiazol-2-yl)hydrazinylidene]-5,6,7,8-tetrahydronaphthalen-2-yl}-5-(4-phenylbutyl)-1,3-thiazole-4-carboxylic acid'  ligand  67  39  .  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_X8U
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
 X8U  O2    O  OH1   0  -0.585   -0.5327   2.0904   1.4081
 X8U  C20   C  C     0   0.481   -1.7321   1.5293   1.4141
 X8U  O1    O  O     0  -0.435   -2.7562   2.1445   1.5984
 X8U  C19   C  CR5   0   0.210   -1.6704   0.0766   1.1693
 X8U  N4    N  N     0  -0.395   -0.4646  -0.5190   0.9460
 X8U  C21   C  CR5   0  -0.200   -2.7636  -0.7525   1.1518
 X8U  C22   C  CH2   0  -0.500   -4.2222  -0.4690   1.2894
 X8U  C23   C  CH2   0  -0.417   -4.8338   0.0097  -0.0313
 X8U  C24   C  CH2   0  -0.418   -6.3217   0.3015   0.1013
 X8U  C25   C  CH2   0  -0.507   -6.9301   0.8034  -1.2099
 X8U  C26   C  CR6   0   0.137   -8.4016   1.0795  -1.0806
 X8U  C31   C  CR16  0  -0.314   -8.8634   2.3349  -0.6902
 X8U  C30   C  CR16  0  -0.240  -10.2213   2.5772  -0.5285
 X8U  C29   C  CR16  0  -0.275  -11.1428   1.5631  -0.7555
 X8U  C28   C  CR16  0  -0.240  -10.6952   0.3070  -1.1450
 X8U  C27   C  CR16  0  -0.313   -9.3364   0.0705  -1.3049
 X8U  S2    S  S2    0   0.270   -2.2232  -2.3464   0.8246
 X8U  C18   C  CR5   0   0.009   -0.5804  -1.7894   0.7472
 X8U  C15   C  CR6   0   0.106    0.5418  -2.6849   0.4703
 X8U  C16   C  CR16  0  -0.313    0.4039  -4.0743   0.5012
 X8U  C17   C  CR16  0  -0.295    1.4927  -4.8808   0.2329
 X8U  C12   C  CR6   0   0.071    2.7418  -4.3414  -0.0670
 X8U  C11   C  CH2   0  -0.509    3.9123  -5.2362  -0.3524
 X8U  C10   C  CH2   0  -0.453    4.8762  -4.5784  -1.3250
 X8U  C9    C  CH2   0  -0.563    5.3403  -3.2275  -0.7990
 X8U  C14   C  CR16  0  -0.327    1.7819  -2.1385   0.1712
 X8U  C13   C  CR6   0   0.056    2.8846  -2.9483  -0.0979
 X8U  C8    C  C     0   0.234    4.1963  -2.3387  -0.3980
 X8U  N3    N  N     0  -0.240    4.2664  -1.0693  -0.2680
 X8U  N2    N  NH1   0  -0.537    5.4245  -0.4373  -0.4966
 X8U  C7    C  CR5   0   0.307    5.4667   0.9121  -0.3973
 X8U  S1    S  S2    0   0.183    7.0048   1.7148  -0.6921
 X8U  C4    C  CR56  0  -0.237    6.2078   3.2313  -0.3879
 X8U  C3    C  CR16  0  -0.280    6.7418   4.5099  -0.4160
 X8U  C2    C  CR16  0  -0.276    5.8959   5.5731  -0.1356
 X8U  N1    N  N     0  -0.437    4.4694   1.6718  -0.1039
 X8U  C5    C  CR56  0   0.357    4.8562   2.9897  -0.0895
 X8U  C6    C  CR16  0  -0.316    4.0237   4.0721   0.1903
 X8U  C1    C  CR16  0  -0.257    4.5507   5.3525   0.1650
 X8U  H2    H  HOH1  0   0.487   -0.6229   3.0417   1.5682
 X8U  H221  H  HCH2  0   0.259   -4.7405  -1.3707   1.6228
 X8U  H222  H  HCH2  0   0.266   -4.3729   0.2848   2.0612
 X8U  H231  H  HCH2  0   0.236   -4.3085   0.9077  -0.3650
 X8U  H232  H  HCH2  0   0.228   -4.6751  -0.7527  -0.7997
 X8U  H241  H  HCH2  0   0.228   -6.8495  -0.6023   0.4220
 X8U  H242  H  HCH2  0   0.227   -6.4826   1.0500   0.8835
 X8U  H251  H  HCH2  0   0.240   -6.4070   1.7109  -1.5229
 X8U  H252  H  HCH2  0   0.239   -6.7620   0.0578  -1.9919
 X8U  H31   H  HCR6  0   0.245   -8.1518   3.1339  -0.5152
 X8U  H27   H  HCR6  0   0.245   -8.9952  -0.9113  -1.6133
 X8U  H30   H  HCR6  0   0.252  -10.5604   3.5604  -0.2277
 X8U  H29   H  HCR6  0   0.253  -12.2017   1.7513  -0.6336
 X8U  H28   H  HCR6  0   0.252  -11.4059  -0.4889  -1.3284
 X8U  H16   H  HCR6  0   0.257   -0.5467  -4.5372   0.7392
 X8U  H14   H  HCR6  0   0.260    1.8961  -1.0636   0.1401
 X8U  H17   H  HCR6  0   0.260    1.3734  -5.9570   0.2559
 X8U  H111  H  HCH2  0   0.256    4.4320  -5.4657   0.5847
 X8U  H112  H  HCH2  0   0.260    3.5603  -6.1907  -0.7472
 X8U  H101  H  HCH2  0   0.253    5.7431  -5.2180  -1.4918
 X8U  H102  H  HCH2  0   0.241    4.3856  -4.4479  -2.2930
 X8U  H91C  H  HCH2  0   0.276    5.9949  -3.3728   0.0688
 X8U  H92C  H  HCH2  0   0.266    5.9520  -2.7383  -1.5627
 X8U  HA    H  HNH1  0   0.427    6.2677  -0.9414  -0.7387
 X8U  H3    H  HCR6  0   0.272    7.7850   4.6777  -0.6487
 X8U  HB    H  HCR6  0   0.260    6.2853   6.5822  -0.1528
 X8U  H1    H  HCR6  0   0.259    3.9085   6.1964   0.3805
 X8U  H6    H  HCR6  0   0.256    2.9797   3.9019   0.4201

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
 X8U  O2   C20   single    1.324  0.020  1.324
 X8U  C20  O1    double    1.209  0.020  1.209
 X8U  C20  C19   single    1.475  0.020  1.475
 X8U  C19  N4    aromatic  1.363  0.020  1.363
 X8U  C19  C21   aromatic  1.372  0.020  1.372
 X8U  N4   C18   aromatic  1.291  0.020  1.291
 X8U  C21  C22   single    1.492  0.020  1.492
 X8U  C21  S2    aromatic  1.714  0.020  1.714
 X8U  C22  C23   single    1.532  0.020  1.532
 X8U  C23  C24   single    1.522  0.020  1.522
 X8U  C24  C25   single    1.530  0.020  1.530
 X8U  C25  C26   single    1.503  0.020  1.503
 X8U  C26  C31   aromatic  1.394  0.020  1.394
 X8U  C26  C27   aromatic  1.394  0.020  1.394
 X8U  C31  C30   aromatic  1.389  0.020  1.389
 X8U  C30  C29   aromatic  1.389  0.020  1.389
 X8U  C29  C28   aromatic  1.389  0.020  1.389
 X8U  C28  C27   aromatic  1.388  0.020  1.388
 X8U  S2   C18   aromatic  1.736  0.020  1.736
 X8U  C18  C15   single    1.462  0.020  1.462
 X8U  C15  C16   aromatic  1.397  0.020  1.397
 X8U  C15  C14   aromatic  1.388  0.020  1.388
 X8U  C16  C17   aromatic  1.381  0.020  1.381
 X8U  C17  C12   aromatic  1.393  0.020  1.393
 X8U  C12  C11   single    1.501  0.020  1.501
 X8U  C12  C13   aromatic  1.401  0.020  1.401
 X8U  C11  C10   single    1.519  0.020  1.519
 X8U  C10  C9    single    1.522  0.020  1.522
 X8U  C9   C8    single    1.503  0.020  1.503
 X8U  C14  C13   aromatic  1.394  0.020  1.394
 X8U  C13  C8    single    1.477  0.020  1.477
 X8U  C8   N3    double    1.278  0.020  1.278
 X8U  N3   N2    single    1.339  0.020  1.339
 X8U  N2   C7    single    1.354  0.020  1.354
 X8U  C7   S1    aromatic  1.760  0.020  1.760
 X8U  C7   N1    aromatic  1.288  0.020  1.288
 X8U  S1   C4    aromatic  1.740  0.020  1.740
 X8U  C4   C3    aromatic  1.386  0.020  1.386
 X8U  C4   C5    aromatic  1.405  0.020  1.405
 X8U  C3   C2    aromatic  1.387  0.020  1.387
 X8U  C2   C1    aromatic  1.396  0.020  1.396
 X8U  N1   C5    aromatic  1.374  0.020  1.374
 X8U  C5   C6    aromatic  1.394  0.020  1.394
 X8U  C6   C1    aromatic  1.385  0.020  1.385
 X8U  O2   H2    single    0.850  0.020  0.980
 X8U  C22  H221  single    0.970  0.020  1.090
 X8U  C22  H222  single    0.970  0.020  1.090
 X8U  C23  H231  single    0.970  0.020  1.090
 X8U  C23  H232  single    0.970  0.020  1.090
 X8U  C24  H241  single    0.970  0.020  1.090
 X8U  C24  H242  single    0.970  0.020  1.090
 X8U  C25  H251  single    0.970  0.020  1.090
 X8U  C25  H252  single    0.970  0.020  1.090
 X8U  C31  H31   single    0.930  0.020  1.080
 X8U  C27  H27   single    0.930  0.020  1.080
 X8U  C30  H30   single    0.930  0.020  1.080
 X8U  C29  H29   single    0.930  0.020  1.080
 X8U  C28  H28   single    0.930  0.020  1.080
 X8U  C16  H16   single    0.930  0.020  1.080
 X8U  C14  H14   single    0.930  0.020  1.080
 X8U  C17  H17   single    0.930  0.020  1.080
 X8U  C11  H111  single    0.970  0.020  1.090
 X8U  C11  H112  single    0.970  0.020  1.090
 X8U  C10  H101  single    0.970  0.020  1.090
 X8U  C10  H102  single    0.970  0.020  1.090
 X8U  C9   H91C  single    0.970  0.020  1.090
 X8U  C9   H92C  single    0.970  0.020  1.090
 X8U  N2   HA    single    0.860  0.020  1.020
 X8U  C3   H3    single    0.930  0.020  1.080
 X8U  C2   HB    single    0.930  0.020  1.080
 X8U  C1   H1    single    0.930  0.020  1.080
 X8U  C6   H6    single    0.930  0.020  1.080

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
 X8U  H2    O2   C20   109.33  3.000
 X8U  C19   C20  O1    124.20  3.000
 X8U  C19   C20  O2    112.26  3.000
 X8U  O1    C20  O2    123.54  3.000
 X8U  C21   C19  N4    116.02  3.000
 X8U  C21   C19  C20   124.34  3.000
 X8U  N4    C19  C20   119.64  3.000
 X8U  C18   N4   C19   112.07  3.000
 X8U  S2    C21  C22   120.16  3.000
 X8U  S2    C21  C19   108.24  3.000
 X8U  C22   C21  C19   131.51  3.000
 X8U  H222  C22  H221  106.83  3.000
 X8U  H222  C22  C23   109.83  3.000
 X8U  H221  C22  C23   109.37  3.000
 X8U  H222  C22  C21   109.40  3.000
 X8U  H221  C22  C21   109.58  3.000
 X8U  C23   C22  C21   111.72  3.000
 X8U  H232  C23  H231  106.78  3.000
 X8U  H232  C23  C24   109.67  3.000
 X8U  H231  C23  C24   109.82  3.000
 X8U  H232  C23  C22   109.26  3.000
 X8U  H231  C23  C22   109.15  3.000
 X8U  C24   C23  C22   112.02  3.000
 X8U  H242  C24  H241  106.52  3.000
 X8U  H242  C24  C25   109.24  3.000
 X8U  H241  C24  C25   109.28  3.000
 X8U  H242  C24  C23   109.70  3.000
 X8U  H241  C24  C23   109.79  3.000
 X8U  C25   C24  C23   112.14  3.000
 X8U  H252  C25  H251  106.72  3.000
 X8U  H252  C25  C26   109.71  3.000
 X8U  H251  C25  C26   109.92  3.000
 X8U  H252  C25  C24   109.15  3.000
 X8U  H251  C25  C24   109.10  3.000
 X8U  C26   C25  C24   112.08  3.000
 X8U  C27   C26  C31   118.36  3.000
 X8U  C27   C26  C25   120.66  3.000
 X8U  C31   C26  C25   120.94  3.000
 X8U  H31   C31  C30   119.63  3.000
 X8U  H31   C31  C26   119.45  3.000
 X8U  C30   C31  C26   120.92  3.000
 X8U  H30   C30  C29   120.04  3.000
 X8U  H30   C30  C31   119.81  3.000
 X8U  C29   C30  C31   120.15  3.000
 X8U  H29   C29  C28   120.27  3.000
 X8U  H29   C29  C30   120.24  3.000
 X8U  C28   C29  C30   119.49  3.000
 X8U  H28   C28  C27   119.84  3.000
 X8U  H28   C28  C29   120.05  3.000
 X8U  C27   C28  C29   120.11  3.000
 X8U  H27   C27  C28   119.67  3.000
 X8U  H27   C27  C26   119.36  3.000
 X8U  C28   C27  C26   120.97  3.000
 X8U  C18   S2   C21    90.49  3.000
 X8U  C15   C18  S2    122.56  3.000
 X8U  C15   C18  N4    124.26  3.000
 X8U  S2    C18  N4    113.18  3.000
 X8U  C14   C15  C16   118.99  3.000
 X8U  C14   C15  C18   119.05  3.000
 X8U  C16   C15  C18   121.96  3.000
 X8U  H16   C16  C17   118.99  3.000
 X8U  H16   C16  C15   121.09  3.000
 X8U  C17   C16  C15   119.92  3.000
 X8U  H17   C17  C12   119.22  3.000
 X8U  H17   C17  C16   119.29  3.000
 X8U  C12   C17  C16   121.49  3.000
 X8U  C13   C12  C11   120.61  3.000
 X8U  C13   C12  C17   118.77  3.000
 X8U  C11   C12  C17   120.62  3.000
 X8U  H112  C11  H111  106.21  3.000
 X8U  H112  C11  C10   110.59  3.000
 X8U  H111  C11  C10   109.71  3.000
 X8U  H112  C11  C12   109.80  3.000
 X8U  H111  C11  C12   109.40  3.000
 X8U  C10   C11  C12   111.01  3.000
 X8U  H102  C10  H101  106.95  3.000
 X8U  H102  C10  C9    109.69  3.000
 X8U  H101  C10  C9    109.34  3.000
 X8U  H102  C10  C11   109.50  3.000
 X8U  H101  C10  C11   110.39  3.000
 X8U  C9    C10  C11   110.88  3.000
 X8U  H92C  C9   H91C  106.14  3.000
 X8U  H92C  C9   C8    110.33  3.000
 X8U  H91C  C9   C8    108.75  3.000
 X8U  H92C  C9   C10   109.03  3.000
 X8U  H91C  C9   C10   109.74  3.000
 X8U  C8    C9   C10   112.64  3.000
 X8U  H14   C14  C13   119.23  3.000
 X8U  H14   C14  C15   119.46  3.000
 X8U  C13   C14  C15   121.31  3.000
 X8U  C8    C13  C14   120.12  3.000
 X8U  C8    C13  C12   120.36  3.000
 X8U  C14   C13  C12   119.52  3.000
 X8U  N3    C8   C13   115.97  3.000
 X8U  N3    C8   C9    124.94  3.000
 X8U  C13   C8   C9    119.08  3.000
 X8U  N2    N3   C8    119.93  3.000
 X8U  HA    N2   C7    119.23  3.000
 X8U  HA    N2   N3    121.77  3.000
 X8U  C7    N2   N3    119.01  3.000
 X8U  N1    C7   S1    116.49  3.000
 X8U  N1    C7   N2    125.50  3.000
 X8U  S1    C7   N2    118.01  3.000
 X8U  C4    S1   C7     88.16  3.000
 X8U  C5    C4   C3    122.25  3.000
 X8U  C5    C4   S1    109.14  3.000
 X8U  C3    C4   S1    128.61  3.000
 X8U  H3    C3   C2    120.83  3.000
 X8U  H3    C3   C4    121.27  3.000
 X8U  C2    C3   C4    117.90  3.000
 X8U  HB    C2   C1    119.85  3.000
 X8U  HB    C2   C3    119.49  3.000
 X8U  C1    C2   C3    120.67  3.000
 X8U  C5    N1   C7    110.51  3.000
 X8U  C6    C5   N1    125.38  3.000
 X8U  C6    C5   C4    118.92  3.000
 X8U  N1    C5   C4    115.70  3.000
 X8U  H6    C6   C1    121.08  3.000
 X8U  H6    C6   C5    119.77  3.000
 X8U  C1    C6   C5    119.14  3.000
 X8U  H1    C1   C6    119.44  3.000
 X8U  H1    C1   C2    119.44  3.000
 X8U  C6    C1   C2    121.11  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
 X8U  CONST_01  S2   C18  N4   C19     0.00   0.0  0
 X8U  CONST_02  C15  C18  N4   C19   180.00   0.0  0
 X8U  CONST_03  C18  S2   C21  C19     0.00   0.0  0
 X8U  CONST_04  S2   C21  C19  N4      0.00   0.0  0
 X8U  CONST_05  C21  S2   C18  N4      0.00   0.0  0
 X8U  CONST_06  C16  C15  C18  N4    180.00   0.0  0
 X8U  CONST_07  C14  C15  C18  N4      0.00   0.0  0
 X8U  CONST_08  C18  N4   C19  C21     0.00   0.0  0
 X8U  CONST_09  C15  C18  S2   C21   180.00   0.0  0
 X8U  CONST_10  C29  C30  C31  C26     0.00   0.0  0
 X8U  CONST_11  C29  C28  C27  C26     0.00   0.0  0
 X8U  CONST_12  C28  C27  C26  C31     0.00   0.0  0
 X8U  CONST_13  C28  C29  C30  C31     0.00   0.0  0
 X8U  CONST_14  C27  C26  C31  C30     0.00   0.0  0
 X8U  CONST_15  C27  C28  C29  C30     0.00   0.0  0
 X8U  CONST_16  C16  C15  C18  S2      0.00   0.0  0
 X8U  CONST_17  C14  C15  C18  S2    180.00   0.0  0
 X8U  CONST_18  C17  C16  C15  C18   180.00   0.0  0
 X8U  CONST_19  C13  C14  C15  C18   180.00   0.0  0
 X8U  CONST_20  C12  C17  C16  C15     0.00   0.0  0
 X8U  CONST_21  C12  C13  C14  C15     0.00   0.0  0
 X8U  CONST_22  C13  C14  C15  C16     0.00   0.0  0
 X8U  CONST_23  C13  C12  C17  C16     0.00   0.0  0
 X8U  CONST_24  C14  C15  C16  C17     0.00   0.0  0
 X8U  CONST_25  C14  C13  C12  C17     0.00   0.0  0
 X8U  CONST_26  C3   C4   S1   C7    180.00   0.0  0
 X8U  CONST_27  C5   C4   S1   C7      0.00   0.0  0
 X8U  CONST_28  C4   C5   N1   C7      0.00   0.0  0
 X8U  CONST_29  C6   C5   N1   C7    180.00   0.0  0
 X8U  CONST_30  C5   N1   C7   S1      0.00   0.0  0
 X8U  CONST_31  C2   C3   C4   S1    180.00   0.0  0
 X8U  CONST_32  N1   C5   C4   S1      0.00   0.0  0
 X8U  CONST_33  C6   C5   C4   S1    180.00   0.0  0
 X8U  CONST_34  N1   C7   S1   C4      0.00   0.0  0
 X8U  CONST_35  C1   C2   C3   C4      0.00   0.0  0
 X8U  CONST_36  C1   C6   C5   C4      0.00   0.0  0
 X8U  CONST_37  N1   C5   C4   C3    180.00   0.0  0
 X8U  CONST_38  C6   C5   C4   C3      0.00   0.0  0
 X8U  CONST_39  C6   C1   C2   C3      0.00   0.0  0
 X8U  CONST_40  C5   C4   C3   C2      0.00   0.0  0
 X8U  CONST_41  C5   C6   C1   C2      0.00   0.0  0
 X8U  CONST_42  C1   C6   C5   N1    180.00   0.0  0
 X8U  CONST_43  C18  N4   C19  C20   180.00   0.0  0
 X8U  CONST_44  S2   C21  C19  C20   180.00   0.0  0
 X8U  CONST_45  C22  C21  C19  N4    180.00   0.0  0
 X8U  CONST_46  C18  S2   C21  C22   180.00   0.0  0
 X8U  CONST_47  C30  C31  C26  C25   180.00   0.0  0
 X8U  CONST_48  C28  C27  C26  C25   180.00   0.0  0
 X8U  CONST_49  C4   S1   C7   N2    180.00   0.0  0
 X8U  CONST_50  C5   N1   C7   N2    180.00   0.0  0
 X8U  CONST_51  H30  C30  C31  C26   180.00   0.0  0
 X8U  CONST_52  H28  C28  C27  C26   180.00   0.0  0
 X8U  CONST_53  H27  C27  C26  C31   180.00   0.0  0
 X8U  CONST_54  H29  C29  C30  C31   180.00   0.0  0
 X8U  CONST_55  H31  C31  C30  C29   180.00   0.0  0
 X8U  CONST_56  H16  C16  C15  C18     0.00   0.0  0
 X8U  CONST_57  H14  C14  C15  C18     0.00   0.0  0
 X8U  CONST_58  H17  C17  C16  C15   180.00   0.0  0
 X8U  CONST_59  H3   C3   C4   S1      0.00   0.0  0
 X8U  CONST_60  HB   C2   C3   C4    180.00   0.0  0
 X8U  CONST_61  H6   C6   C5   C4    180.00   0.0  0
 X8U  CONST_62  H1   C1   C2   C3    180.00   0.0  0
 X8U  CONST_63  C7   N2   N3   C8    180.00   0.0  0
 X8U  CONST_64  S1   C7   N2   N3    180.00   0.0  0
 X8U  CONST_65  N1   C7   N2   N3      0.00   0.0  0
 X8U  CONST_66  HA   N2   C7   S1      0.00   0.0  0
 X8U  CONST_67  H2   O2   C20  C19   180.00   0.0  0
 X8U  Var_01    C10  C11  C12  C17   149.43  30.0  1
 X8U  Var_02    C9   C10  C11  C12    56.23  30.0  1
 X8U  Var_03    C9   C8   C13  C12     5.85  30.0  1
 X8U  Var_04    C8   C9   C10  C11   -51.66  30.0  1
 X8U  Var_05    C13  C8   C9   C10    20.86  30.0  1
 X8U  Var_06    N4   C19  C20  O2     -1.23  30.0  2
 X8U  Var_07    C23  C22  C21  C19    81.32  30.0  2
 X8U  Var_08    C31  C26  C25  C24    89.56  30.0  2
 X8U  Var_09    C24  C23  C22  C21  -179.98  30.0  3
 X8U  Var_10    C26  C25  C24  C23   179.50  30.0  3
 X8U  Var_11    C25  C24  C23  C22   178.99  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
 X8U  plan-1  C20  0.020
 X8U  plan-1  C19  0.020
 X8U  plan-1  N4   0.020
 X8U  plan-1  C21  0.020
 X8U  plan-1  C22  0.020
 X8U  plan-1  S2   0.020
 X8U  plan-1  C18  0.020
 X8U  plan-1  C15  0.020
 X8U  plan-2  C25  0.020
 X8U  plan-2  C26  0.020
 X8U  plan-2  C31  0.020
 X8U  plan-2  C30  0.020
 X8U  plan-2  C29  0.020
 X8U  plan-2  C28  0.020
 X8U  plan-2  C27  0.020
 X8U  plan-2  H31  0.020
 X8U  plan-2  H27  0.020
 X8U  plan-2  H30  0.020
 X8U  plan-2  H29  0.020
 X8U  plan-2  H28  0.020
 X8U  plan-3  C18  0.020
 X8U  plan-3  C15  0.020
 X8U  plan-3  C16  0.020
 X8U  plan-3  C17  0.020
 X8U  plan-3  C12  0.020
 X8U  plan-3  C11  0.020
 X8U  plan-3  C14  0.020
 X8U  plan-3  C13  0.020
 X8U  plan-3  C8   0.020
 X8U  plan-3  H16  0.020
 X8U  plan-3  H14  0.020
 X8U  plan-3  H17  0.020
 X8U  plan-4  N2   0.020
 X8U  plan-4  C7   0.020
 X8U  plan-4  S1   0.020
 X8U  plan-4  C4   0.020
 X8U  plan-4  C3   0.020
 X8U  plan-4  C2   0.020
 X8U  plan-4  N1   0.020
 X8U  plan-4  C5   0.020
 X8U  plan-4  C6   0.020
 X8U  plan-4  C1   0.020
 X8U  plan-4  H3   0.020
 X8U  plan-4  HB   0.020
 X8U  plan-4  H1   0.020
 X8U  plan-4  H6   0.020
 X8U  plan-5  N3   0.020
 X8U  plan-5  N2   0.020
 X8U  plan-5  C7   0.020
 X8U  plan-5  HA   0.020
 X8U  plan-6  O2   0.020
 X8U  plan-6  C20  0.020
 X8U  plan-6  O1   0.020
 X8U  plan-6  C19  0.020
 X8U  plan-6  H2   0.020

