# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Sat May  9 07:34:19 2020
#   Inital geometry file: a 174 line input string
#   Ligand name: 5-{3-[4-(aminomethyl)phenoxy]propyl}-2-{(8E)-8-[2-(1,3-benzothiazol-2-yl)hydrazinylidene]-5,6,7,8-tetrahydronaphthalen-2-yl}-1,3-thiazole-4-carboxylic acid
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: NCc1ccc(OCCCc2sc(nc2C(O)=O)c3ccc4CCC\C(=N/Nc5sc6ccccc6n5)c4c3)cc1
#
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
 X0B  X0B  '5-{3-[4-(aminomethyl)phenoxy]propyl}-2-{(8E)-8-[2-(1,3-benzothiazol-2-yl)hydrazinylidene]-5,6,7,8-tetrahydronaphthalen-2-yl}-1,3-thiazole-4-carboxylic acid'  ligand  69  41  .  2021-08-24  2021-08-24  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as OK
;

data_comp_X0B
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
 X0B  O1    O  OC    -1  -0.587   -0.0329   2.0906   1.4529
 X0B  C19   C  C      0   0.360   -1.0844   1.4491   1.6103
 X0B  O     O  O      0  -0.584   -2.1957   1.8942   1.9595
 X0B  C18   C  CR5    0   0.143   -1.0052  -0.0429   1.3408
 X0B  N3    N  N      0  -0.396    0.2037  -0.6009   1.0296
 X0B  C20   C  CR5    0  -0.229   -2.0530  -0.9267   1.3746
 X0B  C21   C  CH2    0  -0.489   -3.5147  -0.7172   1.6039
 X0B  C22   C  CH2    0  -0.448   -4.2100  -0.2015   0.3423
 X0B  C23   C  CH2    0  -0.176   -5.6904   0.0060   0.5817
 X0B  O24   O  O2     0  -0.478   -6.2599   0.5021  -0.6181
 X0B  C25   C  CR6    0   0.369   -7.5874   0.7360  -0.6662
 X0B  C30   C  CR16   0  -0.336   -8.0886   1.2164  -1.8764
 X0B  C29   C  CR16   0  -0.293   -9.4414   1.4728  -2.0162
 X0B  C28   C  CR6    0   0.066  -10.3350   1.2691  -0.9664
 X0B  C31   C  CH2    0  -0.339  -11.8003   1.5853  -1.1254
 X0B  N4    N  NH2    0  -0.793  -12.6418   0.6005  -0.4658
 X0B  C27   C  CR16   0  -0.273   -9.8217   0.7886   0.2320
 X0B  C26   C  CR16   0  -0.369   -8.4667   0.5242   0.3936
 X0B  S1    S  S2     0   0.216   -1.4767  -2.5009   0.9817
 X0B  C17   C  CR5    0  -0.004    0.1291  -1.8736   0.8164
 X0B  C14   C  CR6    0   0.114    1.2685  -2.7202   0.4601
 X0B  C15   C  CR16   0  -0.317    1.1722  -4.1138   0.4317
 X0B  C16   C  CR16   0  -0.294    2.2701  -4.8772   0.0862
 X0B  C11   C  CR6    0   0.067    3.4923  -4.2912  -0.2348
 X0B  C10   C  CH2    0  -0.508    4.6725  -5.1419  -0.6041
 X0B  C9    C  CH2    0  -0.453    5.5823  -4.4139  -1.5778
 X0B  C8    C  CH2    0  -0.564    6.0315  -3.0780  -1.0031
 X0B  C13   C  CR16   0  -0.334    2.4831  -2.1287   0.1408
 X0B  C12   C  CR6    0   0.056    3.5965  -2.8945  -0.2060
 X0B  C7    C  C      0   0.233    4.8805  -2.2373  -0.5247
 X0B  N2    N  N      0  -0.241    4.9265  -0.9726  -0.3442
 X0B  N1    N  NH1    0  -0.537    6.0653  -0.3081  -0.5835
 X0B  C6    C  CR5    0   0.308    6.0835   1.0382  -0.4492
 X0B  S     S  S2     0   0.181    7.6039   1.8755  -0.7411
 X0B  C3    C  CR56   0  -0.237    6.7834   3.3698  -0.3929
 X0B  C2    C  CR16   0  -0.281    7.2941   4.6581  -0.3979
 X0B  C1    C  CR16   0  -0.276    6.4325   5.6993  -0.0844
 X0B  N     N  N      0  -0.439    5.0763   1.7728  -0.1266
 X0B  C4    C  CR56   0   0.358    5.4399   3.0968  -0.0850
 X0B  C5    C  CR16   0  -0.317    4.5912   4.1574   0.2279
 X0B  C     C  CR16   0  -0.257    5.0949   5.4475   0.2255
 X0B  H211  H  HCH2   0   0.245   -3.9790  -1.6541   1.9222
 X0B  H212  H  HCH2   0   0.259   -3.6438   0.0006   2.4115
 X0B  H221  H  HCH2   0   0.246   -3.7446   0.7399   0.0473
 X0B  H222  H  HCH2   0   0.232   -4.0682  -0.9148  -0.4739
 X0B  H231  H  HCH2   0   0.220   -6.1648  -0.9402   0.8686
 X0B  H232  H  HCH2   0   0.220   -5.8487   0.7169   1.4017
 X0B  H30   H  HCR6   0   0.256   -7.4121   1.3784  -2.7067
 X0B  H26   H  HCR6   0   0.273   -8.1192   0.1541   1.3485
 X0B  H29   H  HCR6   0   0.247   -9.8087   1.8379  -2.9686
 X0B  H311  H  HCH2   0   0.234  -12.0093   2.5571  -0.6673
 X0B  H312  H  HCH2   0   0.211  -12.0153   1.7104  -2.1955
 X0B  H27   H  HCR6   0   0.247  -10.4926   0.6073   1.0620
 X0B  H41N  H  HNH2   0   0.351  -13.6079   0.8967  -0.5194
 X0B  H42N  H  HNH2   0   0.342  -12.5901  -0.2773  -0.9676
 X0B  H15   H  HCR6   0   0.254    0.2436  -4.6133   0.6820
 X0B  H13   H  HCR6   0   0.257    2.5671  -1.0507   0.1573
 X0B  H16   H  HCR6   0   0.257    2.1789  -5.9563   0.0634
 X0B  H101  H  HCH2   0   0.254    5.2329  -5.4027   0.3010
 X0B  H102  H  HCH2   0   0.259    4.3290  -6.0853  -1.0319
 X0B  H91C  H  HCH2   0   0.252    6.4586  -5.0199  -1.8091
 X0B  H92C  H  HCH2   0   0.240    5.0520  -4.2487  -2.5191
 X0B  H81C  H  HCH2   0   0.276    6.7181  -3.2477  -0.1647
 X0B  H82C  H  HCH2   0   0.266    6.6060  -2.5395  -1.7625
 X0B  HA    H  HNH1   0   0.427    6.9147  -0.7880  -0.8510
 X0B  H2    H  HCR6   0   0.272    8.3312   4.8499  -0.6391
 X0B  HB    H  HCR6   0   0.260    6.8035   6.7155  -0.0829
 X0B  H     H  HCR6   0   0.259    4.4398   6.2746   0.4663
 X0B  H5    H  HCR6   0   0.258    3.5532   3.9632   0.4654

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
 X0B  O1   C19   deloc     1.242  0.020  1.242
 X0B  C19  O     deloc     1.247  0.020  1.247
 X0B  C19  C18   single    1.518  0.020  1.518
 X0B  C18  N3    aromatic  1.367  0.020  1.367
 X0B  C18  C20   aromatic  1.371  0.020  1.371
 X0B  N3   C17   aromatic  1.293  0.020  1.293
 X0B  C20  C21   single    1.494  0.020  1.494
 X0B  C20  S1    aromatic  1.722  0.020  1.722
 X0B  C21  C22   single    1.530  0.020  1.530
 X0B  C22  C23   single    1.514  0.020  1.514
 X0B  C23  O24   single    1.418  0.020  1.418
 X0B  O24  C25   single    1.349  0.020  1.349
 X0B  C25  C30   aromatic  1.395  0.020  1.395
 X0B  C25  C26   aromatic  1.393  0.020  1.393
 X0B  C30  C29   aromatic  1.384  0.020  1.384
 X0B  C29  C28   aromatic  1.394  0.020  1.394
 X0B  C28  C31   single    1.507  0.020  1.507
 X0B  C28  C27   aromatic  1.389  0.020  1.389
 X0B  C31  N4    single    1.454  0.020  1.454
 X0B  C27  C26   aromatic  1.390  0.020  1.390
 X0B  S1   C17   aromatic  1.732  0.020  1.732
 X0B  C17  C14   single    1.464  0.020  1.464
 X0B  C14  C15   aromatic  1.397  0.020  1.397
 X0B  C14  C13   aromatic  1.388  0.020  1.388
 X0B  C15  C16   aromatic  1.381  0.020  1.381
 X0B  C16  C11   aromatic  1.393  0.020  1.393
 X0B  C11  C10   single    1.501  0.020  1.501
 X0B  C11  C12   aromatic  1.401  0.020  1.401
 X0B  C10  C9    single    1.518  0.020  1.518
 X0B  C9   C8    single    1.522  0.020  1.522
 X0B  C8   C7    single    1.503  0.020  1.503
 X0B  C13  C12   aromatic  1.395  0.020  1.395
 X0B  C12  C7    single    1.477  0.020  1.477
 X0B  C7   N2    double    1.278  0.020  1.278
 X0B  N2   N1    single    1.340  0.020  1.340
 X0B  N1   C6    single    1.353  0.020  1.353
 X0B  C6   S     aromatic  1.760  0.020  1.760
 X0B  C6   N     aromatic  1.288  0.020  1.288
 X0B  S    C3    aromatic  1.740  0.020  1.740
 X0B  C3   C2    aromatic  1.386  0.020  1.386
 X0B  C3   C4    aromatic  1.405  0.020  1.405
 X0B  C2   C1    aromatic  1.387  0.020  1.387
 X0B  C1   C     aromatic  1.396  0.020  1.396
 X0B  N    C4    aromatic  1.374  0.020  1.374
 X0B  C4   C5    aromatic  1.394  0.020  1.394
 X0B  C5   C     aromatic  1.385  0.020  1.385
 X0B  C21  H211  single    0.970  0.020  1.090
 X0B  C21  H212  single    0.970  0.020  1.090
 X0B  C22  H221  single    0.970  0.020  1.090
 X0B  C22  H222  single    0.970  0.020  1.090
 X0B  C23  H231  single    0.970  0.020  1.090
 X0B  C23  H232  single    0.970  0.020  1.090
 X0B  C30  H30   single    0.930  0.020  1.080
 X0B  C26  H26   single    0.930  0.020  1.080
 X0B  C29  H29   single    0.930  0.020  1.080
 X0B  C31  H311  single    0.970  0.020  1.090
 X0B  C31  H312  single    0.970  0.020  1.090
 X0B  C27  H27   single    0.930  0.020  1.080
 X0B  N4   H41N  single    0.890  0.020  1.040
 X0B  N4   H42N  single    0.890  0.020  1.040
 X0B  C15  H15   single    0.930  0.020  1.080
 X0B  C13  H13   single    0.930  0.020  1.080
 X0B  C16  H16   single    0.930  0.020  1.080
 X0B  C10  H101  single    0.970  0.020  1.090
 X0B  C10  H102  single    0.970  0.020  1.090
 X0B  C9   H91C  single    0.970  0.020  1.090
 X0B  C9   H92C  single    0.970  0.020  1.090
 X0B  C8   H81C  single    0.970  0.020  1.090
 X0B  C8   H82C  single    0.970  0.020  1.090
 X0B  N1   HA    single    0.860  0.020  1.020
 X0B  C2   H2    single    0.930  0.020  1.080
 X0B  C1   HB    single    0.930  0.020  1.080
 X0B  C    H     single    0.930  0.020  1.080
 X0B  C5   H5    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
 X0B  C18   C19  O     116.55  3.000
 X0B  C18   C19  O1    116.17  3.000
 X0B  O     C19  O1    127.28  3.000
 X0B  C20   C18  N3    114.72  3.000
 X0B  C20   C18  C19   126.10  3.000
 X0B  N3    C18  C19   119.18  3.000
 X0B  C17   N3   C18   112.85  3.000
 X0B  S1    C20  C21   119.38  3.000
 X0B  S1    C20  C18   109.14  3.000
 X0B  C21   C20  C18   131.37  3.000
 X0B  H212  C21  H211  107.39  3.000
 X0B  H212  C21  C22   109.62  3.000
 X0B  H211  C21  C22   109.64  3.000
 X0B  H212  C21  C20   108.81  3.000
 X0B  H211  C21  C20   109.87  3.000
 X0B  C22   C21  C20   111.42  3.000
 X0B  H222  C22  H221  107.81  3.000
 X0B  H222  C22  C23   109.53  3.000
 X0B  H221  C22  C23   109.97  3.000
 X0B  H222  C22  C21   109.68  3.000
 X0B  H221  C22  C21   108.66  3.000
 X0B  C23   C22  C21   111.11  3.000
 X0B  H232  C23  H231  107.53  3.000
 X0B  H232  C23  O24   110.36  3.000
 X0B  H231  C23  O24   110.46  3.000
 X0B  H232  C23  C22   110.38  3.000
 X0B  H231  C23  C22   110.25  3.000
 X0B  O24   C23  C22   107.88  3.000
 X0B  C25   O24  C23   119.09  3.000
 X0B  C26   C25  C30   119.04  3.000
 X0B  C26   C25  O24   124.58  3.000
 X0B  C30   C25  O24   116.37  3.000
 X0B  H30   C30  C29   120.35  3.000
 X0B  H30   C30  C25   119.48  3.000
 X0B  C29   C30  C25   120.17  3.000
 X0B  H29   C29  C28   119.59  3.000
 X0B  H29   C29  C30   118.84  3.000
 X0B  C28   C29  C30   121.57  3.000
 X0B  C27   C28  C31   121.51  3.000
 X0B  C27   C28  C29   117.61  3.000
 X0B  C31   C28  C29   120.88  3.000
 X0B  H312  C31  H311  105.62  3.000
 X0B  H312  C31  N4    113.94  3.000
 X0B  H311  C31  N4    107.52  3.000
 X0B  H312  C31  C28   108.47  3.000
 X0B  H311  C31  C28   109.13  3.000
 X0B  N4    C31  C28   111.88  3.000
 X0B  H42N  N4   H41N  106.03  3.000
 X0B  H42N  N4   C31   109.45  3.000
 X0B  H41N  N4   C31   109.29  3.000
 X0B  H27   C27  C26   118.89  3.000
 X0B  H27   C27  C28   119.36  3.000
 X0B  C26   C27  C28   121.75  3.000
 X0B  H26   C26  C27   118.75  3.000
 X0B  H26   C26  C25   121.39  3.000
 X0B  C27   C26  C25   119.86  3.000
 X0B  C17   S1   C20    90.06  3.000
 X0B  C14   C17  S1    122.38  3.000
 X0B  C14   C17  N3    124.39  3.000
 X0B  S1    C17  N3    113.23  3.000
 X0B  C13   C14  C15   118.73  3.000
 X0B  C13   C14  C17   119.39  3.000
 X0B  C15   C14  C17   121.89  3.000
 X0B  H15   C15  C16   118.95  3.000
 X0B  H15   C15  C14   120.94  3.000
 X0B  C16   C15  C14   120.11  3.000
 X0B  H16   C16  C11   119.22  3.000
 X0B  H16   C16  C15   119.27  3.000
 X0B  C11   C16  C15   121.51  3.000
 X0B  C12   C11  C10   120.77  3.000
 X0B  C12   C11  C16   118.68  3.000
 X0B  C10   C11  C16   120.55  3.000
 X0B  H102  C10  H101  106.20  3.000
 X0B  H102  C10  C9    110.59  3.000
 X0B  H101  C10  C9    109.71  3.000
 X0B  H102  C10  C11   109.81  3.000
 X0B  H101  C10  C11   109.49  3.000
 X0B  C9    C10  C11   110.92  3.000
 X0B  H92C  C9   H91C  106.93  3.000
 X0B  H92C  C9   C8    109.62  3.000
 X0B  H91C  C9   C8    109.31  3.000
 X0B  H92C  C9   C10   109.51  3.000
 X0B  H91C  C9   C10   110.55  3.000
 X0B  C8    C9   C10   110.83  3.000
 X0B  H82C  C8   H81C  106.14  3.000
 X0B  H82C  C8   C7    110.34  3.000
 X0B  H81C  C8   C7    108.81  3.000
 X0B  H82C  C8   C9    108.96  3.000
 X0B  H81C  C8   C9    109.73  3.000
 X0B  C7    C8   C9    112.64  3.000
 X0B  H13   C13  C12   119.28  3.000
 X0B  H13   C13  C14   119.29  3.000
 X0B  C12   C13  C14   121.43  3.000
 X0B  C7    C12  C13   120.20  3.000
 X0B  C7    C12  C11   120.25  3.000
 X0B  C13   C12  C11   119.54  3.000
 X0B  N2    C7   C12   116.17  3.000
 X0B  N2    C7   C8    124.80  3.000
 X0B  C12   C7   C8    119.03  3.000
 X0B  N1    N2   C7    119.73  3.000
 X0B  HA    N1   C6    119.14  3.000
 X0B  HA    N1   N2    121.71  3.000
 X0B  C6    N1   N2    119.15  3.000
 X0B  N     C6   S     116.48  3.000
 X0B  N     C6   N1    125.59  3.000
 X0B  S     C6   N1    117.94  3.000
 X0B  C3    S    C6     88.17  3.000
 X0B  C4    C3   C2    122.26  3.000
 X0B  C4    C3   S     109.14  3.000
 X0B  C2    C3   S     128.60  3.000
 X0B  H2    C2   C1    120.84  3.000
 X0B  H2    C2   C3    121.25  3.000
 X0B  C1    C2   C3    117.90  3.000
 X0B  HB    C1   C     119.85  3.000
 X0B  HB    C1   C2    119.49  3.000
 X0B  C     C1   C2    120.66  3.000
 X0B  C4    N    C6    110.51  3.000
 X0B  C5    C4   N     125.38  3.000
 X0B  C5    C4   C3    118.91  3.000
 X0B  N     C4   C3    115.70  3.000
 X0B  H5    C5   C     121.08  3.000
 X0B  H5    C5   C4    119.77  3.000
 X0B  C     C5   C4    119.14  3.000
 X0B  H     C    C5    119.44  3.000
 X0B  H     C    C1    119.44  3.000
 X0B  C5    C    C1    121.12  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
 X0B  CONST_01  S1    C17  N3   C18     0.00   0.0  0
 X0B  CONST_02  C14   C17  N3   C18   180.00   0.0  0
 X0B  CONST_03  C17   S1   C20  C18     0.00   0.0  0
 X0B  CONST_04  S1    C20  C18  N3      0.00   0.0  0
 X0B  CONST_05  C20   S1   C17  N3      0.00   0.0  0
 X0B  CONST_06  C15   C14  C17  N3    180.00   0.0  0
 X0B  CONST_07  C13   C14  C17  N3      0.00   0.0  0
 X0B  CONST_08  C17   N3   C18  C20     0.00   0.0  0
 X0B  CONST_09  C14   C17  S1   C20   180.00   0.0  0
 X0B  CONST_10  C28   C29  C30  C25     0.00   0.0  0
 X0B  CONST_11  C28   C27  C26  C25     0.00   0.0  0
 X0B  CONST_12  C27   C26  C25  C30     0.00   0.0  0
 X0B  CONST_13  C27   C28  C29  C30     0.00   0.0  0
 X0B  CONST_14  C26   C25  C30  C29     0.00   0.0  0
 X0B  CONST_15  C26   C27  C28  C29     0.00   0.0  0
 X0B  CONST_16  C15   C14  C17  S1      0.00   0.0  0
 X0B  CONST_17  C13   C14  C17  S1    180.00   0.0  0
 X0B  CONST_18  C16   C15  C14  C17   180.00   0.0  0
 X0B  CONST_19  C12   C13  C14  C17   180.00   0.0  0
 X0B  CONST_20  C11   C16  C15  C14     0.00   0.0  0
 X0B  CONST_21  C11   C12  C13  C14     0.00   0.0  0
 X0B  CONST_22  C12   C13  C14  C15     0.00   0.0  0
 X0B  CONST_23  C12   C11  C16  C15     0.00   0.0  0
 X0B  CONST_24  C13   C14  C15  C16     0.00   0.0  0
 X0B  CONST_25  C13   C12  C11  C16     0.00   0.0  0
 X0B  CONST_26  C2    C3   S    C6    180.00   0.0  0
 X0B  CONST_27  C4    C3   S    C6      0.00   0.0  0
 X0B  CONST_28  C3    C4   N    C6      0.00   0.0  0
 X0B  CONST_29  C5    C4   N    C6    180.00   0.0  0
 X0B  CONST_30  C4    N    C6   S       0.00   0.0  0
 X0B  CONST_31  C1    C2   C3   S     180.00   0.0  0
 X0B  CONST_32  N     C4   C3   S       0.00   0.0  0
 X0B  CONST_33  C5    C4   C3   S     180.00   0.0  0
 X0B  CONST_34  N     C6   S    C3      0.00   0.0  0
 X0B  CONST_35  C     C1   C2   C3      0.00   0.0  0
 X0B  CONST_36  C     C5   C4   C3      0.00   0.0  0
 X0B  CONST_37  N     C4   C3   C2    180.00   0.0  0
 X0B  CONST_38  C5    C4   C3   C2      0.00   0.0  0
 X0B  CONST_39  C5    C    C1   C2      0.00   0.0  0
 X0B  CONST_40  C4    C3   C2   C1      0.00   0.0  0
 X0B  CONST_41  C4    C5   C    C1      0.00   0.0  0
 X0B  CONST_42  C     C5   C4   N     180.00   0.0  0
 X0B  CONST_43  C17   N3   C18  C19   180.00   0.0  0
 X0B  CONST_44  S1    C20  C18  C19   180.00   0.0  0
 X0B  CONST_45  C21   C20  C18  N3    180.00   0.0  0
 X0B  CONST_46  C17   S1   C20  C21   180.00   0.0  0
 X0B  CONST_47  C29   C30  C25  O24   180.00   0.0  0
 X0B  CONST_48  C27   C26  C25  O24   180.00   0.0  0
 X0B  CONST_49  C31   C28  C29  C30   180.00   0.0  0
 X0B  CONST_50  C26   C27  C28  C31   180.00   0.0  0
 X0B  CONST_51  C3    S    C6   N1    180.00   0.0  0
 X0B  CONST_52  C4    N    C6   N1    180.00   0.0  0
 X0B  CONST_53  H29   C29  C30  C25   180.00   0.0  0
 X0B  CONST_54  H27   C27  C26  C25   180.00   0.0  0
 X0B  CONST_55  H26   C26  C25  C30   180.00   0.0  0
 X0B  CONST_56  H30   C30  C29  C28   180.00   0.0  0
 X0B  CONST_57  H15   C15  C14  C17     0.00   0.0  0
 X0B  CONST_58  H13   C13  C14  C17     0.00   0.0  0
 X0B  CONST_59  H16   C16  C15  C14   180.00   0.0  0
 X0B  CONST_60  H2    C2   C3   S       0.00   0.0  0
 X0B  CONST_61  HB    C1   C2   C3    180.00   0.0  0
 X0B  CONST_62  H5    C5   C4   C3    180.00   0.0  0
 X0B  CONST_63  H     C    C1   C2    180.00   0.0  0
 X0B  CONST_64  C6    N1   N2   C7    180.00   0.0  0
 X0B  CONST_65  S     C6   N1   N2    180.00   0.0  0
 X0B  CONST_66  N     C6   N1   N2      0.00   0.0  0
 X0B  CONST_67  HA    N1   C6   S       0.00   0.0  0
 X0B  Var_01    C9    C10  C11  C16   149.57  30.0  1
 X0B  Var_02    C8    C9   C10  C11    56.24  30.0  1
 X0B  Var_03    C8    C7   C12  C11     5.67  30.0  1
 X0B  Var_04    C7    C8   C9   C10   -51.97  30.0  1
 X0B  Var_05    C12   C7   C8   C9     21.20  30.0  1
 X0B  Var_06    N3    C18  C19  O1      3.97  30.0  2
 X0B  Var_07    C22   C21  C20  C18    79.14  30.0  2
 X0B  Var_08    C30   C25  O24  C23  -179.66  30.0  2
 X0B  Var_09    N4    C31  C28  C29   141.21  30.0  2
 X0B  Var_10    C23   C22  C21  C20   179.91  30.0  3
 X0B  Var_11    H231  C23  O24  C25    57.76  30.0  2
 X0B  Var_12    H41N  N4   C31  C28   174.56  30.0  3
 X0B  Var_13    O24   C23  C22  C21   179.08  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
 X0B  plan-1  C19  0.020
 X0B  plan-1  C18  0.020
 X0B  plan-1  N3   0.020
 X0B  plan-1  C20  0.020
 X0B  plan-1  C21  0.020
 X0B  plan-1  S1   0.020
 X0B  plan-1  C17  0.020
 X0B  plan-1  C14  0.020
 X0B  plan-2  O24  0.020
 X0B  plan-2  C25  0.020
 X0B  plan-2  C30  0.020
 X0B  plan-2  C29  0.020
 X0B  plan-2  C28  0.020
 X0B  plan-2  C31  0.020
 X0B  plan-2  C27  0.020
 X0B  plan-2  C26  0.020
 X0B  plan-2  H30  0.020
 X0B  plan-2  H26  0.020
 X0B  plan-2  H29  0.020
 X0B  plan-2  H27  0.020
 X0B  plan-3  C17  0.020
 X0B  plan-3  C14  0.020
 X0B  plan-3  C15  0.020
 X0B  plan-3  C16  0.020
 X0B  plan-3  C11  0.020
 X0B  plan-3  C10  0.020
 X0B  plan-3  C13  0.020
 X0B  plan-3  C12  0.020
 X0B  plan-3  C7   0.020
 X0B  plan-3  H15  0.020
 X0B  plan-3  H13  0.020
 X0B  plan-3  H16  0.020
 X0B  plan-4  N1   0.020
 X0B  plan-4  C6   0.020
 X0B  plan-4  S    0.020
 X0B  plan-4  C3   0.020
 X0B  plan-4  C2   0.020
 X0B  plan-4  C1   0.020
 X0B  plan-4  N    0.020
 X0B  plan-4  C4   0.020
 X0B  plan-4  C5   0.020
 X0B  plan-4  C    0.020
 X0B  plan-4  H2   0.020
 X0B  plan-4  HB   0.020
 X0B  plan-4  H    0.020
 X0B  plan-4  H5   0.020
 X0B  plan-5  N2   0.020
 X0B  plan-5  N1   0.020
 X0B  plan-5  C6   0.020
 X0B  plan-5  HA   0.020
 X0B  plan-6  O1   0.020
 X0B  plan-6  C19  0.020
 X0B  plan-6  O    0.020
 X0B  plan-6  C18  0.020

