# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version 1.18.1-3865-
#   - file written: Tue Jun 30 04:34:16 2020
#   Inital geometry file: a 165 line input string
#   Ligand name: (3S)-1-[2''-(4-methoxyphenyl)-1H,3'H,3''H-2,5':2',5''-terbenzimidazol-6-yl]pyrrolidin-3-aminium
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: COc1ccc(cc1)c2[nH]c3cc(ccc3n2)c4[nH]c5cc(ccc5n4)c6[nH]c7cc(ccc7n6)N8CC[C@H]([NH3+])C8
#
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
 TBZ  TBZ  (3S)-1-[2''-(4-methoxyphenyl)-1H,3'H,3''H-2,5':2',5''-terbenzimidazol-6-yl]pyrrolidin-3-aminium  ligand  70  41  .  2021-08-23  2021-08-23  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_TBZ
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
 TBZ  N1    N  NT3   1  -0.780  -12.5874  -1.0885   1.0890
 TBZ  C1    C  CH1   0  -0.172  -12.3112   0.0589   0.1720
 TBZ  C2    C  CH2   0  -0.279  -11.0974  -0.2583  -0.6796
 TBZ  N2    N  NT    0  -0.548  -10.0018   0.0455   0.2155
 TBZ  C3    C  CH2   0  -0.293  -10.3739   1.0352   1.2145
 TBZ  C4    C  CH2   0  -0.492  -11.8644   1.2752   0.9648
 TBZ  C5    C  CR6   0   0.396   -8.6874  -0.2149  -0.0906
 TBZ  C6    C  CR16  0  -0.456   -7.6671   0.2329   0.7553
 TBZ  C7    C  CR56  0   0.383   -6.3623  -0.0775   0.3986
 TBZ  C8    C  CR56  0   0.121   -6.0251  -0.8046  -0.7523
 TBZ  C9    C  CR16  0  -0.327   -7.0476  -1.2443  -1.5902
 TBZ  C10   C  CR16  0  -0.369   -8.3540  -0.9464  -1.2600
 TBZ  N3    N  NR15  0  -0.747   -5.1625   0.2052   0.9886
 TBZ  C11   C  CR5   0   0.471   -4.1777  -0.3321   0.2060
 TBZ  N4    N  N     0  -0.482   -4.6628  -0.9453  -0.8412
 TBZ  C12   C  CR6   0  -0.005   -2.7554  -0.2140   0.5142
 TBZ  C13   C  CR16  0  -0.369   -1.8339  -0.6298  -0.4437
 TBZ  C14   C  CR56  0   0.377   -0.4937  -0.4978  -0.1287
 TBZ  C15   C  CR56  0   0.154   -0.0431   0.0312   1.0942
 TBZ  C16   C  CR16  0  -0.325   -0.9743   0.4368   2.0492
 TBZ  C17   C  CR16  0  -0.314   -2.3151   0.3085   1.7475
 TBZ  N5    N  NR15  0  -0.740    0.6505  -0.7908  -0.8177
 TBZ  C18   C  CR5   0   0.485    1.7055  -0.4431  -0.0304
 TBZ  N6    N  N     0  -0.483    1.3235   0.0498   1.1230
 TBZ  C19   C  CR6   0  -0.012    3.0961  -0.5986  -0.4433
 TBZ  C20   C  CR16  0  -0.361    4.0820   0.0451   0.3007
 TBZ  C21   C  CR56  0   0.376    5.3890  -0.1095  -0.1217
 TBZ  C22   C  CR56  0   0.162    5.7440  -0.8775  -1.2458
 TBZ  C23   C  CR16  0  -0.326    4.7488  -1.5269  -1.9755
 TBZ  C24   C  CR16  0  -0.312    3.4396  -1.3799  -1.5650
 TBZ  N7    N  NR15  0  -0.742    6.5768   0.3762   0.3510
 TBZ  C25   C  CR5   0   0.494    7.5642  -0.0876  -0.4631
 TBZ  N8    N  N     0  -0.486    7.0971  -0.8433  -1.4287
 TBZ  C26   C  CR6   0  -0.015    8.9745   0.2272  -0.2776
 TBZ  C27   C  CR16  0  -0.287    9.4385   0.9929   0.7878
 TBZ  C28   C  CR16  0  -0.367   10.7870   1.2786   0.9394
 TBZ  C29   C  CR6   0   0.388   11.7069   0.7952   0.0107
 TBZ  C30   C  CR16  0  -0.325   11.2511   0.0239  -1.0641
 TBZ  C31   C  CR16  0  -0.270    9.9095  -0.2534  -1.2016
 TBZ  O1    O  O2    0  -0.463   13.0273   1.0155   0.0663
 TBZ  C32   C  CH3   0  -0.440   13.5447   1.7913   1.1318
 TBZ  HN11  H  HNT3  0   0.478  -13.2988  -0.8569   1.7824
 TBZ  HN12  H  HNT3  0   0.478  -12.9306  -1.9029   0.5798
 TBZ  HN13  H  HNT3  0   0.473  -11.7551  -1.3881   1.6004
 TBZ  H1    H  HCH1  0   0.330  -13.2173   0.2148  -0.4073
 TBZ  H21   H  HCH2  0   0.264  -11.1128   0.3730  -1.5767
 TBZ  H22   H  HCH2  0   0.273  -11.0827  -1.2989  -1.0108
 TBZ  H31A  H  HCH2  0   0.249  -10.1840   0.6619   2.2255
 TBZ  H32   H  HCH2  0   0.253   -9.8026   1.9620   1.1035
 TBZ  H41   H  HCH2  0   0.288  -12.4337   1.4320   1.8807
 TBZ  H42   H  HCH2  0   0.286  -12.0104   2.1522   0.3350
 TBZ  H6    H  HCR6  0   0.275   -7.8761   0.7911   1.6575
 TBZ  H9    H  HCR6  0   0.253   -6.8283  -1.8033  -2.4911
 TBZ  H10   H  HCR6  0   0.265   -9.1376  -1.2800  -1.9259
 TBZ  HN3   H  HNR5  0   0.419   -5.0369   0.7512   1.8253
 TBZ  H13   H  HCR6  0   0.267   -2.1640  -1.0313  -1.3923
 TBZ  H16   H  HCR6  0   0.261   -0.6565   0.8403   3.0014
 TBZ  H17   H  HCR6  0   0.241   -3.0342   0.6122   2.4969
 TBZ  HN5   H  HNR5  0   0.425    0.6933  -1.1435  -1.7604
 TBZ  H20   H  HCR6  0   0.269    3.8234   0.6432   1.1641
 TBZ  H23   H  HCR6  0   0.263    4.9941  -2.1320  -2.8381
 TBZ  H24   H  HCR6  0   0.246    2.6718  -1.9012  -2.1220
 TBZ  HN7   H  HNR5  0   0.426    6.6851   0.9801   1.1500
 TBZ  H27   H  HCR6  0   0.251    8.7609   1.3880   1.5339
 TBZ  H28   H  HCR6  0   0.287   11.0978   1.8740   1.7867
 TBZ  H30   H  HCR6  0   0.270   11.9620  -0.3536  -1.7881
 TBZ  H31   H  HCR6  0   0.260    9.5740  -0.8490  -2.0400
 TBZ  H321  H  HCH3  0   0.263   14.6198   1.8418   0.9812
 TBZ  H322  H  HCH3  0   0.233   13.1398   2.8064   1.1301
 TBZ  H323  H  HCH3  0   0.233   13.3457   1.3313   2.1028

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
 TBZ  N1   C1    single    1.495  0.020  1.495
 TBZ  N1   HN11  single    0.890  0.020  1.040
 TBZ  N1   HN12  single    0.890  0.020  1.040
 TBZ  N1   HN13  single    0.890  0.020  1.040
 TBZ  C1   C2    single    1.516  0.020  1.516
 TBZ  C1   C4    single    1.519  0.020  1.519
 TBZ  C1   H1    single    0.970  0.020  1.090
 TBZ  C2   N2    single    1.447  0.020  1.447
 TBZ  C2   H21   single    0.970  0.020  1.090
 TBZ  C2   H22   single    0.970  0.020  1.090
 TBZ  N2   C3    single    1.455  0.020  1.455
 TBZ  N2   C5    single    1.374  0.020  1.374
 TBZ  C3   C4    single    1.530  0.020  1.530
 TBZ  C3   H31A  single    0.970  0.020  1.090
 TBZ  C3   H32   single    0.970  0.020  1.090
 TBZ  C4   H41   single    0.970  0.020  1.090
 TBZ  C4   H42   single    0.970  0.020  1.090
 TBZ  C5   C6    aromatic  1.399  0.020  1.399
 TBZ  C5   C10   aromatic  1.419  0.020  1.419
 TBZ  C6   C7    aromatic  1.388  0.020  1.388
 TBZ  C6   H6    single    0.930  0.020  1.080
 TBZ  C7   C8    aromatic  1.402  0.020  1.402
 TBZ  C7   N3    aromatic  1.367  0.020  1.367
 TBZ  C8   C9    aromatic  1.393  0.020  1.393
 TBZ  C8   N4    aromatic  1.372  0.020  1.372
 TBZ  C9   C10   aromatic  1.380  0.020  1.380
 TBZ  C9   H9    single    0.930  0.020  1.080
 TBZ  C10  H10   single    0.930  0.020  1.080
 TBZ  N3   C11   aromatic  1.368  0.020  1.368
 TBZ  N3   HN3   single    0.860  0.020  1.020
 TBZ  C11  N4    aromatic  1.307  0.020  1.307
 TBZ  C11  C12   single    1.460  0.020  1.460
 TBZ  C12  C13   aromatic  1.393  0.020  1.393
 TBZ  C12  C17   aromatic  1.410  0.020  1.410
 TBZ  C13  C14   aromatic  1.383  0.020  1.383
 TBZ  C13  H13   single    0.930  0.020  1.080
 TBZ  C14  C15   aromatic  1.407  0.020  1.407
 TBZ  C14  N5    aromatic  1.367  0.020  1.367
 TBZ  C15  C16   aromatic  1.394  0.020  1.394
 TBZ  C15  N6    aromatic  1.367  0.020  1.367
 TBZ  C16  C17   aromatic  1.380  0.020  1.380
 TBZ  C16  H16   single    0.930  0.020  1.080
 TBZ  C17  H17   single    0.930  0.020  1.080
 TBZ  N5   C18   aromatic  1.362  0.020  1.362
 TBZ  N5   HN5   single    0.860  0.020  1.020
 TBZ  C18  N6    aromatic  1.311  0.020  1.311
 TBZ  C18  C19   single    1.459  0.020  1.459
 TBZ  C19  C20   aromatic  1.393  0.020  1.393
 TBZ  C19  C24   aromatic  1.409  0.020  1.409
 TBZ  C20  C21   aromatic  1.382  0.020  1.382
 TBZ  C20  H20   single    0.930  0.020  1.080
 TBZ  C21  C22   aromatic  1.407  0.020  1.407
 TBZ  C21  N7    aromatic  1.368  0.020  1.368
 TBZ  C22  C23   aromatic  1.394  0.020  1.394
 TBZ  C22  N8    aromatic  1.366  0.020  1.366
 TBZ  C23  C24   aromatic  1.380  0.020  1.380
 TBZ  C23  H23   single    0.930  0.020  1.080
 TBZ  C24  H24   single    0.930  0.020  1.080
 TBZ  N7   C25   aromatic  1.361  0.020  1.361
 TBZ  N7   HN7   single    0.860  0.020  1.020
 TBZ  C25  N8    aromatic  1.312  0.020  1.312
 TBZ  C25  C26   single    1.457  0.020  1.457
 TBZ  C26  C27   aromatic  1.392  0.020  1.392
 TBZ  C26  C31   aromatic  1.400  0.020  1.400
 TBZ  C27  C28   aromatic  1.387  0.020  1.387
 TBZ  C27  H27   single    0.930  0.020  1.080
 TBZ  C28  C29   aromatic  1.394  0.020  1.394
 TBZ  C28  H28   single    0.930  0.020  1.080
 TBZ  C29  C30   aromatic  1.399  0.020  1.399
 TBZ  C29  O1    single    1.340  0.020  1.340
 TBZ  C30  C31   aromatic  1.377  0.020  1.377
 TBZ  C30  H30   single    0.930  0.020  1.080
 TBZ  C31  H31   single    0.930  0.020  1.080
 TBZ  O1   C32   single    1.416  0.020  1.416
 TBZ  C32  H321  single    0.970  0.020  1.090
 TBZ  C32  H322  single    0.970  0.020  1.090
 TBZ  C32  H323  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
 TBZ  HN13  N1   HN12  106.85  3.000
 TBZ  HN13  N1   HN11  107.13  3.000
 TBZ  HN12  N1   HN11  106.62  3.000
 TBZ  HN13  N1   C1    112.43  3.000
 TBZ  HN12  N1   C1    111.65  3.000
 TBZ  HN11  N1   C1    111.82  3.000
 TBZ  H1    C1   C4    114.12  3.000
 TBZ  H1    C1   C2    113.46  3.000
 TBZ  C4    C1   C2    103.01  3.000
 TBZ  H1    C1   N1    106.44  3.000
 TBZ  C4    C1   N1    110.42  3.000
 TBZ  C2    C1   N1    109.39  3.000
 TBZ  H22   C2   H21   107.49  3.000
 TBZ  H22   C2   N2    112.18  3.000
 TBZ  H21   C2   N2    113.30  3.000
 TBZ  H22   C2   C1    112.36  3.000
 TBZ  H21   C2   C1    109.13  3.000
 TBZ  N2    C2   C1    102.40  3.000
 TBZ  C5    N2   C3    121.77  3.000
 TBZ  C5    N2   C2    123.13  3.000
 TBZ  C3    N2   C2    111.96  3.000
 TBZ  H32   C3   H31A  106.98  3.000
 TBZ  H32   C3   C4    111.04  3.000
 TBZ  H31A  C3   C4    111.92  3.000
 TBZ  H32   C3   N2    111.90  3.000
 TBZ  H31A  C3   N2    110.98  3.000
 TBZ  C4    C3   N2    104.11  3.000
 TBZ  H42   C4   H41   107.45  3.000
 TBZ  H42   C4   C3    110.56  3.000
 TBZ  H41   C4   C3    113.22  3.000
 TBZ  H42   C4   C1    107.67  3.000
 TBZ  H41   C4   C1    113.59  3.000
 TBZ  C3    C4   C1    104.25  3.000
 TBZ  C10   C5   C6    119.47  3.000
 TBZ  C10   C5   N2    120.39  3.000
 TBZ  C6    C5   N2    120.14  3.000
 TBZ  H6    C6   C7    120.77  3.000
 TBZ  H6    C6   C5    121.93  3.000
 TBZ  C7    C6   C5    117.30  3.000
 TBZ  N3    C7   C8    104.51  3.000
 TBZ  N3    C7   C6    131.93  3.000
 TBZ  C8    C7   C6    123.57  3.000
 TBZ  N4    C8   C9    131.08  3.000
 TBZ  N4    C8   C7    110.18  3.000
 TBZ  C9    C8   C7    118.74  3.000
 TBZ  H9    C9   C10   120.16  3.000
 TBZ  H9    C9   C8    120.98  3.000
 TBZ  C10   C9   C8    118.86  3.000
 TBZ  H10   C10  C9    118.17  3.000
 TBZ  H10   C10  C5    119.76  3.000
 TBZ  C9    C10  C5    122.07  3.000
 TBZ  HN3   N3   C11   126.77  3.000
 TBZ  HN3   N3   C7    125.48  3.000
 TBZ  C11   N3   C7    107.69  3.000
 TBZ  C12   C11  N4    124.66  3.000
 TBZ  C12   C11  N3    123.29  3.000
 TBZ  N4    C11  N3    112.06  3.000
 TBZ  C11   N4   C8    105.57  3.000
 TBZ  C17   C12  C13   120.38  3.000
 TBZ  C17   C12  C11   121.25  3.000
 TBZ  C13   C12  C11   118.38  3.000
 TBZ  H13   C13  C14   122.07  3.000
 TBZ  H13   C13  C12   120.80  3.000
 TBZ  C14   C13  C12   117.13  3.000
 TBZ  N5    C14  C15   104.51  3.000
 TBZ  N5    C14  C13   132.50  3.000
 TBZ  C15   C14  C13   122.99  3.000
 TBZ  N6    C15  C16   130.49  3.000
 TBZ  N6    C15  C14   110.11  3.000
 TBZ  C16   C15  C14   119.40  3.000
 TBZ  H16   C16  C17   120.82  3.000
 TBZ  H16   C16  C15   121.01  3.000
 TBZ  C17   C16  C15   118.17  3.000
 TBZ  H17   C17  C16   117.91  3.000
 TBZ  H17   C17  C12   120.15  3.000
 TBZ  C16   C17  C12   121.93  3.000
 TBZ  HN5   N5   C18   126.70  3.000
 TBZ  HN5   N5   C14   125.60  3.000
 TBZ  C18   N5   C14   107.59  3.000
 TBZ  C19   C18  N6    124.53  3.000
 TBZ  C19   C18  N5    123.21  3.000
 TBZ  N6    C18  N5    112.26  3.000
 TBZ  C18   N6   C15   105.52  3.000
 TBZ  C24   C19  C20   120.59  3.000
 TBZ  C24   C19  C18   121.11  3.000
 TBZ  C20   C19  C18   118.31  3.000
 TBZ  H20   C20  C21   122.13  3.000
 TBZ  H20   C20  C19   120.85  3.000
 TBZ  C21   C20  C19   117.02  3.000
 TBZ  N7    C21  C22   104.53  3.000
 TBZ  N7    C21  C20   132.52  3.000
 TBZ  C22   C21  C20   122.95  3.000
 TBZ  N8    C22  C23   130.43  3.000
 TBZ  N8    C22  C21   110.08  3.000
 TBZ  C23   C22  C21   119.49  3.000
 TBZ  H23   C23  C24   120.79  3.000
 TBZ  H23   C23  C22   121.07  3.000
 TBZ  C24   C23  C22   118.15  3.000
 TBZ  H24   C24  C23   117.94  3.000
 TBZ  H24   C24  C19   120.24  3.000
 TBZ  C23   C24  C19   121.80  3.000
 TBZ  HN7   N7   C25   126.91  3.000
 TBZ  HN7   N7   C21   125.49  3.000
 TBZ  C25   N7   C21   107.59  3.000
 TBZ  C26   C25  N8    124.25  3.000
 TBZ  C26   C25  N7    123.53  3.000
 TBZ  N8    C25  N7    112.22  3.000
 TBZ  C25   N8   C22   105.58  3.000
 TBZ  C31   C26  C27   118.13  3.000
 TBZ  C31   C26  C25   119.24  3.000
 TBZ  C27   C26  C25   122.63  3.000
 TBZ  H27   C27  C28   117.27  3.000
 TBZ  H27   C27  C26   121.31  3.000
 TBZ  C28   C27  C26   121.42  3.000
 TBZ  H28   C28  C29   121.57  3.000
 TBZ  H28   C28  C27   118.59  3.000
 TBZ  C29   C28  C27   119.84  3.000
 TBZ  O1    C29  C30   116.33  3.000
 TBZ  O1    C29  C28   124.46  3.000
 TBZ  C30   C29  C28   119.21  3.000
 TBZ  H30   C30  C31   120.19  3.000
 TBZ  H30   C30  C29   119.46  3.000
 TBZ  C31   C30  C29   120.34  3.000
 TBZ  H31   C31  C30   119.38  3.000
 TBZ  H31   C31  C26   119.57  3.000
 TBZ  C30   C31  C26   121.06  3.000
 TBZ  C32   O1   C29   118.78  3.000
 TBZ  H323  C32  H322  108.96  3.000
 TBZ  H323  C32  H321  108.83  3.000
 TBZ  H322  C32  H321  108.85  3.000
 TBZ  H323  C32  O1    111.80  3.000
 TBZ  H322  C32  O1    111.87  3.000
 TBZ  H321  C32  O1    106.42  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
 TBZ  CONST_01   C8    C7   C6   C5      0.00   0.0  0
 TBZ  CONST_02   N3    C7   C6   C5    180.00   0.0  0
 TBZ  CONST_03   C8    C9   C10  C5      0.00   0.0  0
 TBZ  CONST_04   C9    C10  C5   C6      0.00   0.0  0
 TBZ  CONST_05   C9    C8   C7   C6      0.00   0.0  0
 TBZ  CONST_06   N4    C8   C7   C6    180.00   0.0  0
 TBZ  CONST_07   C11   N3   C7   C6    180.00   0.0  0
 TBZ  CONST_08   C10   C5   C6   C7      0.00   0.0  0
 TBZ  CONST_09   C10   C9   C8   C7      0.00   0.0  0
 TBZ  CONST_10   C11   N4   C8   C7      0.00   0.0  0
 TBZ  CONST_11   N4    C11  N3   C7      0.00   0.0  0
 TBZ  CONST_12   C12   C11  N3   C7    180.00   0.0  0
 TBZ  CONST_13   C11   N3   C7   C8      0.00   0.0  0
 TBZ  CONST_14   N3    C11  N4   C8      0.00   0.0  0
 TBZ  CONST_15   C12   C11  N4   C8    180.00   0.0  0
 TBZ  CONST_16   N3    C7   C8   C9    180.00   0.0  0
 TBZ  CONST_17   C11   N4   C8   C9    180.00   0.0  0
 TBZ  CONST_18   N4    C8   C9   C10   180.00   0.0  0
 TBZ  CONST_19   N4    C8   C7   N3      0.00   0.0  0
 TBZ  CONST_20   C13   C12  C11  N3    180.00   0.0  0
 TBZ  CONST_21   C17   C12  C11  N3      0.00   0.0  0
 TBZ  CONST_22   C14   C13  C12  C11   180.00   0.0  0
 TBZ  CONST_23   C16   C17  C12  C11   180.00   0.0  0
 TBZ  CONST_24   C13   C12  C11  N4      0.00   0.0  0
 TBZ  CONST_25   C17   C12  C11  N4    180.00   0.0  0
 TBZ  CONST_26   C15   C14  C13  C12     0.00   0.0  0
 TBZ  CONST_27   N5    C14  C13  C12   180.00   0.0  0
 TBZ  CONST_28   C15   C16  C17  C12     0.00   0.0  0
 TBZ  CONST_29   C16   C17  C12  C13     0.00   0.0  0
 TBZ  CONST_30   C16   C15  C14  C13     0.00   0.0  0
 TBZ  CONST_31   N6    C15  C14  C13   180.00   0.0  0
 TBZ  CONST_32   C18   N5   C14  C13   180.00   0.0  0
 TBZ  CONST_33   C17   C12  C13  C14     0.00   0.0  0
 TBZ  CONST_34   C17   C16  C15  C14     0.00   0.0  0
 TBZ  CONST_35   C18   N6   C15  C14     0.00   0.0  0
 TBZ  CONST_36   N6    C18  N5   C14     0.00   0.0  0
 TBZ  CONST_37   C19   C18  N5   C14   180.00   0.0  0
 TBZ  CONST_38   C18   N5   C14  C15     0.00   0.0  0
 TBZ  CONST_39   N5    C18  N6   C15     0.00   0.0  0
 TBZ  CONST_40   C19   C18  N6   C15   180.00   0.0  0
 TBZ  CONST_41   N5    C14  C15  C16   180.00   0.0  0
 TBZ  CONST_42   C18   N6   C15  C16   180.00   0.0  0
 TBZ  CONST_43   N6    C15  C16  C17   180.00   0.0  0
 TBZ  CONST_44   N6    C15  C14  N5      0.00   0.0  0
 TBZ  CONST_45   C20   C19  C18  N5    180.00   0.0  0
 TBZ  CONST_46   C24   C19  C18  N5      0.00   0.0  0
 TBZ  CONST_47   C21   C20  C19  C18   180.00   0.0  0
 TBZ  CONST_48   C23   C24  C19  C18   180.00   0.0  0
 TBZ  CONST_49   C20   C19  C18  N6      0.00   0.0  0
 TBZ  CONST_50   C24   C19  C18  N6    180.00   0.0  0
 TBZ  CONST_51   C22   C21  C20  C19     0.00   0.0  0
 TBZ  CONST_52   N7    C21  C20  C19   180.00   0.0  0
 TBZ  CONST_53   C22   C23  C24  C19     0.00   0.0  0
 TBZ  CONST_54   C23   C24  C19  C20     0.00   0.0  0
 TBZ  CONST_55   C23   C22  C21  C20     0.00   0.0  0
 TBZ  CONST_56   N8    C22  C21  C20   180.00   0.0  0
 TBZ  CONST_57   C25   N7   C21  C20   180.00   0.0  0
 TBZ  CONST_58   C24   C19  C20  C21     0.00   0.0  0
 TBZ  CONST_59   C24   C23  C22  C21     0.00   0.0  0
 TBZ  CONST_60   C25   N8   C22  C21     0.00   0.0  0
 TBZ  CONST_61   N8    C25  N7   C21     0.00   0.0  0
 TBZ  CONST_62   C26   C25  N7   C21   180.00   0.0  0
 TBZ  CONST_63   C25   N7   C21  C22     0.00   0.0  0
 TBZ  CONST_64   N7    C25  N8   C22     0.00   0.0  0
 TBZ  CONST_65   C26   C25  N8   C22   180.00   0.0  0
 TBZ  CONST_66   N7    C21  C22  C23   180.00   0.0  0
 TBZ  CONST_67   C25   N8   C22  C23   180.00   0.0  0
 TBZ  CONST_68   N8    C22  C23  C24   180.00   0.0  0
 TBZ  CONST_69   N8    C22  C21  N7      0.00   0.0  0
 TBZ  CONST_70   C27   C26  C25  N7      0.00   0.0  0
 TBZ  CONST_71   C31   C26  C25  N7    180.00   0.0  0
 TBZ  CONST_72   C28   C27  C26  C25   180.00   0.0  0
 TBZ  CONST_73   C30   C31  C26  C25   180.00   0.0  0
 TBZ  CONST_74   C27   C26  C25  N8    180.00   0.0  0
 TBZ  CONST_75   C31   C26  C25  N8      0.00   0.0  0
 TBZ  CONST_76   C29   C28  C27  C26     0.00   0.0  0
 TBZ  CONST_77   C29   C30  C31  C26     0.00   0.0  0
 TBZ  CONST_78   C30   C31  C26  C27     0.00   0.0  0
 TBZ  CONST_79   C30   C29  C28  C27     0.00   0.0  0
 TBZ  CONST_80   C31   C26  C27  C28     0.00   0.0  0
 TBZ  CONST_81   C31   C30  C29  C28     0.00   0.0  0
 TBZ  CONST_82   C7    C6   C5   N2    180.00   0.0  0
 TBZ  CONST_83   C9    C10  C5   N2    180.00   0.0  0
 TBZ  CONST_84   O1    C29  C28  C27   180.00   0.0  0
 TBZ  CONST_85   O1    C29  C30  C31   180.00   0.0  0
 TBZ  CONST_86   H6    C6   C5   N2      0.00   0.0  0
 TBZ  CONST_87   H10   C10  C5   N2      0.00   0.0  0
 TBZ  CONST_88   H9    C9   C10  C5    180.00   0.0  0
 TBZ  CONST_89   HN3   N3   C7   C6      0.00   0.0  0
 TBZ  CONST_90   H13   C13  C12  C11     0.00   0.0  0
 TBZ  CONST_91   H17   C17  C12  C11     0.00   0.0  0
 TBZ  CONST_92   H16   C16  C17  C12   180.00   0.0  0
 TBZ  CONST_93   HN5   N5   C14  C13     0.00   0.0  0
 TBZ  CONST_94   H20   C20  C19  C18     0.00   0.0  0
 TBZ  CONST_95   H24   C24  C19  C18     0.00   0.0  0
 TBZ  CONST_96   H23   C23  C24  C19   180.00   0.0  0
 TBZ  CONST_97   HN7   N7   C21  C20     0.00   0.0  0
 TBZ  CONST_98   H27   C27  C26  C25     0.00   0.0  0
 TBZ  CONST_99   H31   C31  C26  C25     0.00   0.0  0
 TBZ  CONST_100  H28   C28  C27  C26   180.00   0.0  0
 TBZ  CONST_101  H30   C30  C31  C26   180.00   0.0  0
 TBZ  Var_01     C3    N2   C2   C1    -26.14  30.0  1
 TBZ  Var_02     N2    C3   C4   C1     19.16  30.0  1
 TBZ  Var_03     C4    C3   N2   C2      4.48  30.0  1
 TBZ  Var_04     C6    C5   N2   C2    173.13  30.0  2
 TBZ  Var_05     H321  C32  O1   C29  -179.98  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
 TBZ  chir_01  C1  N1  C2  C4  positiv

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
 TBZ  plan-1  C25  0.020
 TBZ  plan-1  C26  0.020
 TBZ  plan-1  C27  0.020
 TBZ  plan-1  C28  0.020
 TBZ  plan-1  C29  0.020
 TBZ  plan-1  C30  0.020
 TBZ  plan-1  C31  0.020
 TBZ  plan-1  O1   0.020
 TBZ  plan-1  H27  0.020
 TBZ  plan-1  H28  0.020
 TBZ  plan-1  H30  0.020
 TBZ  plan-1  H31  0.020
 TBZ  plan-2  N2   0.020
 TBZ  plan-2  C5   0.020
 TBZ  plan-2  C6   0.020
 TBZ  plan-2  C7   0.020
 TBZ  plan-2  C8   0.020
 TBZ  plan-2  C9   0.020
 TBZ  plan-2  C10  0.020
 TBZ  plan-2  N3   0.020
 TBZ  plan-2  C11  0.020
 TBZ  plan-2  N4   0.020
 TBZ  plan-2  C12  0.020
 TBZ  plan-2  H6   0.020
 TBZ  plan-2  H9   0.020
 TBZ  plan-2  H10  0.020
 TBZ  plan-2  HN3  0.020
 TBZ  plan-3  C11  0.020
 TBZ  plan-3  C12  0.020
 TBZ  plan-3  C13  0.020
 TBZ  plan-3  C14  0.020
 TBZ  plan-3  C15  0.020
 TBZ  plan-3  C16  0.020
 TBZ  plan-3  C17  0.020
 TBZ  plan-3  N5   0.020
 TBZ  plan-3  C18  0.020
 TBZ  plan-3  N6   0.020
 TBZ  plan-3  C19  0.020
 TBZ  plan-3  H13  0.020
 TBZ  plan-3  H16  0.020
 TBZ  plan-3  H17  0.020
 TBZ  plan-3  HN5  0.020
 TBZ  plan-4  C18  0.020
 TBZ  plan-4  C19  0.020
 TBZ  plan-4  C20  0.020
 TBZ  plan-4  C21  0.020
 TBZ  plan-4  C22  0.020
 TBZ  plan-4  C23  0.020
 TBZ  plan-4  C24  0.020
 TBZ  plan-4  N7   0.020
 TBZ  plan-4  C25  0.020
 TBZ  plan-4  N8   0.020
 TBZ  plan-4  C26  0.020
 TBZ  plan-4  H20  0.020
 TBZ  plan-4  H23  0.020
 TBZ  plan-4  H24  0.020
 TBZ  plan-4  HN7  0.020

