# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version 1.18.1-3865-
#   - file written: Sun Jun 28 13:19:18 2020
#   Inital geometry file: a 185 line input string
#   Ligand name: Nalpha-{2-fluoro-4-[4-(thiophen-2-ylsulfonyl)piperazin-1-yl]benzoyl}-N-pyridin-4-yl-D-tryptophanamide
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: Fc1cc(ccc1C(=O)N[C@H](Cc2c[nH]c3ccccc23)C(=O)Nc4ccncc4)N5CCN(CC5)[S](=O)(=O)c6sccc6
#
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
 T9H  T9H  Nalpha-{2-fluoro-4-[4-(thiophen-2-ylsulfonyl)piperazin-1-yl]benzoyl}-N-pyridin-4-yl-D-tryptophanamide  ligand  73  44  .  2021-08-23  2021-08-23  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as OK
;

data_comp_T9H
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
 T9H  O4    O  O     0  -0.444   4.3533  -2.5457  -1.0678
 T9H  C6    C  C     0   0.557   4.9397  -1.6350  -0.5244
 T9H  N2    N  NH1   0  -0.742   6.1295  -1.7575   0.1236
 T9H  C5    C  CR6   0   0.470   6.9268  -2.8808   0.2842
 T9H  C4    C  CR16  0  -0.419   8.1017  -2.7342   1.0254
 T9H  C3    C  CR16  0  -0.062   8.9253  -3.8275   1.2055
 T9H  N1    N  N     0  -0.417   8.6722  -5.0362   0.7113
 T9H  C2    C  CR16  0  -0.069   7.5540  -5.1656   0.0087
 T9H  C1    C  CR16  0  -0.377   6.6496  -4.1442  -0.2383
 T9H  C7    C  CH1   0  -0.195   4.4252  -0.1975  -0.5813
 T9H  C23   C  CH2   0  -0.579   4.8179   0.4182  -1.9366
 T9H  C24   C  CR5   0   0.012   4.3274   1.8177  -2.0817
 T9H  C27   C  CR56  0   0.036   4.7954   2.9734  -1.3758
 T9H  C28   C  CR16  0  -0.378   5.8137   3.1924  -0.4409
 T9H  C29   C  CR16  0  -0.267   6.0071   4.4687   0.0501
 T9H  C30   C  CR16  0  -0.283   5.2013   5.5379  -0.3762
 T9H  C31   C  CR16  0  -0.304   4.1925   5.3532  -1.3021
 T9H  C26   C  CR56  0   0.357   4.0007   4.0633  -1.7950
 T9H  N6    N  NR15  0  -0.686   3.1034   3.5867  -2.7054
 T9H  C25   C  CR15  0  -0.086   3.2993   2.2466  -2.8748
 T9H  N3    N  NH1   0  -0.640   2.9995  -0.1686  -0.4319
 T9H  C8    C  C     0   0.552   2.4076  -0.5935   0.6995
 T9H  O3    O  O     0  -0.481   3.0506  -1.0924   1.6123
 T9H  C9    C  CR6   0  -0.294   0.9407  -0.3791   0.7603
 T9H  C22   C  CR6   0   0.580   0.0842  -1.2877   1.3710
 T9H  F     F  F     0  -0.300   0.5805  -2.4361   1.8463
 T9H  C21   C  CR16  0  -0.518  -1.2725  -1.0973   1.4760
 T9H  C12   C  CR6   0   0.431  -1.8664   0.0731   0.9721
 T9H  C11   C  CR16  0  -0.370  -1.0138   1.0150   0.3694
 T9H  C10   C  CR16  0  -0.246   0.3419   0.7767   0.2613
 T9H  N4    N  NT    0  -0.531  -3.2288   0.2572   1.0450
 T9H  C20   C  CH2   0  -0.306  -3.8261   1.4517   0.4835
 T9H  C19   C  CH2   0  -0.318  -5.2864   1.2176   0.1424
 T9H  N5    N  N     0  -0.563  -5.9980   0.7497   1.3290
 T9H  C14   C  CH2   0  -0.316  -5.4222  -0.4901   1.8431
 T9H  C13   C  CH2   0  -0.302  -3.9671  -0.2487   2.1899
 T9H  S1    S  S     0   1.382  -7.6473   0.8496   1.3075
 T9H  O1    O  OS    0  -0.640  -8.1114   0.4292   2.6161
 T9H  O2    O  OS    0  -0.648  -7.9863   2.1618   0.7878
 T9H  C15   C  CR5   0  -0.432  -8.2132  -0.3235   0.1441
 T9H  S2    S  S2    0   0.300  -8.3843   0.0972  -1.5119
 T9H  C18   C  CR15  0  -0.445  -8.8298  -1.5033  -1.9027
 T9H  C17   C  CR15  0  -0.176  -8.8482  -2.3191  -0.8093
 T9H  C16   C  CR15  0  -0.157  -8.4888  -1.6402   0.3799
 T9H  H2    H  HNH1  0   0.421   6.4770  -0.9250   0.5764
 T9H  H7    H  HCH1  0   0.284   4.8847   0.3909   0.2205
 T9H  H4    H  HCR6  0   0.285   8.3722  -1.7780   1.4556
 T9H  H1    H  HCR6  0   0.290   5.7673  -4.3482  -0.8205
 T9H  H3    H  HCR6  0   0.268   9.8379  -3.7169   1.7804
 T9H  HA    H  HCR6  0   0.266   7.3482  -6.1511  -0.3947
 T9H  H231  H  HCH2  0   0.275   5.9065   0.3767  -2.0254
 T9H  H232  H  HCH2  0   0.275   4.4139  -0.2034  -2.7397
 T9H  HB    H  HNH1  0   0.405   2.4395   0.1254  -1.2162
 T9H  H25   H  HCR5  0   0.290   2.6882   1.6830  -3.5633
 T9H  H28   H  HCR6  0   0.238   6.4477   2.3781  -0.1100
 T9H  H29   H  HCR6  0   0.248   6.7918   4.6516   0.7728
 T9H  H30   H  HCR6  0   0.250   5.3751   6.5268   0.0280
 T9H  H31   H  HCR6  0   0.260   3.5749   6.1796  -1.6304
 T9H  H6    H  HNR5  0   0.410   2.4097   4.1327  -3.1878
 T9H  H10   H  HCR6  0   0.267   0.9561   1.5453  -0.1922
 T9H  H21   H  HCR6  0   0.289  -1.8565  -1.8870   1.9274
 T9H  H11   H  HCR6  0   0.279  -1.3892   1.9559  -0.0025
 T9H  H201  H  HCH2  0   0.243  -3.7352   2.3062   1.1665
 T9H  H202  H  HCH2  0   0.275  -3.3312   1.7139  -0.4494
 T9H  H131  H  HCH2  0   0.279  -3.5567  -1.1951   2.5280
 T9H  H132  H  HCH2  0   0.247  -3.9054   0.4573   3.0279
 T9H  H191  H  HCH2  0   0.288  -5.7089   2.1585  -0.2020
 T9H  H192  H  HCH2  0   0.247  -5.3555   0.4846  -0.6711
 T9H  H141  H  HCH2  0   0.286  -5.9432  -0.7989   2.7464
 T9H  H142  H  HCH2  0   0.250  -5.5004  -1.2951   1.1015
 T9H  H16   H  HCR5  0   0.298  -8.4516  -2.1015   1.3562
 T9H  H18   H  HCR5  0   0.316  -9.0679  -1.7605  -2.9235
 T9H  H17   H  HCR5  0   0.286  -9.1156  -3.3646  -0.8492

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
 T9H  O4   C6    double    1.212  0.020  1.212
 T9H  C6   N2    single    1.360  0.020  1.360
 T9H  C6   C7    single    1.528  0.020  1.528
 T9H  N2   C5    single    1.387  0.020  1.387
 T9H  C5   C4    aromatic  1.397  0.020  1.397
 T9H  C5   C1    aromatic  1.395  0.020  1.395
 T9H  C4   C3    aromatic  1.381  0.020  1.381
 T9H  C3   N1    aromatic  1.330  0.020  1.330
 T9H  N1   C2    aromatic  1.327  0.020  1.327
 T9H  C2   C1    aromatic  1.386  0.020  1.386
 T9H  C7   C23   single    1.540  0.020  1.540
 T9H  C7   N3    single    1.434  0.020  1.434
 T9H  C23  C24   single    1.490  0.020  1.490
 T9H  C24  C27   aromatic  1.433  0.020  1.433
 T9H  C24  C25   aromatic  1.367  0.020  1.367
 T9H  C27  C28   aromatic  1.400  0.020  1.400
 T9H  C27  C26   aromatic  1.412  0.020  1.412
 T9H  C28  C29   aromatic  1.381  0.020  1.381
 T9H  C29  C30   aromatic  1.405  0.020  1.405
 T9H  C30  C31   aromatic  1.382  0.020  1.382
 T9H  C31  C26   aromatic  1.394  0.020  1.394
 T9H  C26  N6    aromatic  1.364  0.020  1.364
 T9H  N6   C25   aromatic  1.365  0.020  1.365
 T9H  N3   C8    single    1.346  0.020  1.346
 T9H  C8   O3    double    1.223  0.020  1.223
 T9H  C8   C9    single    1.484  0.020  1.484
 T9H  C9   C22   aromatic  1.390  0.020  1.390
 T9H  C9   C10   aromatic  1.394  0.020  1.394
 T9H  C22  F     single    1.338  0.020  1.338
 T9H  C22  C21   aromatic  1.374  0.020  1.374
 T9H  C21  C12   aromatic  1.406  0.020  1.406
 T9H  C12  C11   aromatic  1.406  0.020  1.406
 T9H  C12  N4    single    1.377  0.020  1.377
 T9H  C11  C10   aromatic  1.381  0.020  1.381
 T9H  N4   C20   single    1.449  0.020  1.449
 T9H  N4   C13   single    1.453  0.020  1.453
 T9H  C20  C19   single    1.518  0.020  1.518
 T9H  C19  N5    single    1.461  0.020  1.461
 T9H  N5   C14   single    1.460  0.020  1.460
 T9H  N5   S1    single    1.652  0.020  1.652
 T9H  C14  C13   single    1.515  0.020  1.515
 T9H  S1   O1    double    1.451  0.020  1.451
 T9H  S1   O2    double    1.452  0.020  1.452
 T9H  S1   C15   single    1.746  0.020  1.746
 T9H  C15  S2    aromatic  1.717  0.020  1.717
 T9H  C15  C16   aromatic  1.366  0.020  1.366
 T9H  S2   C18   aromatic  1.707  0.020  1.707
 T9H  C18  C17   aromatic  1.364  0.020  1.364
 T9H  C17  C16   aromatic  1.416  0.020  1.416
 T9H  N2   H2    single    0.860  0.020  1.020
 T9H  C7   H7    single    0.970  0.020  1.090
 T9H  C4   H4    single    0.930  0.020  1.080
 T9H  C1   H1    single    0.930  0.020  1.080
 T9H  C3   H3    single    0.930  0.020  1.080
 T9H  C2   HA    single    0.930  0.020  1.080
 T9H  C23  H231  single    0.970  0.020  1.090
 T9H  C23  H232  single    0.970  0.020  1.090
 T9H  N3   HB    single    0.860  0.020  1.020
 T9H  C25  H25   single    0.930  0.020  1.080
 T9H  C28  H28   single    0.930  0.020  1.080
 T9H  C29  H29   single    0.930  0.020  1.080
 T9H  C30  H30   single    0.930  0.020  1.080
 T9H  C31  H31   single    0.930  0.020  1.080
 T9H  N6   H6    single    0.860  0.020  1.020
 T9H  C10  H10   single    0.930  0.020  1.080
 T9H  C21  H21   single    0.930  0.020  1.080
 T9H  C11  H11   single    0.930  0.020  1.080
 T9H  C20  H201  single    0.970  0.020  1.090
 T9H  C20  H202  single    0.970  0.020  1.090
 T9H  C13  H131  single    0.970  0.020  1.090
 T9H  C13  H132  single    0.970  0.020  1.090
 T9H  C19  H191  single    0.970  0.020  1.090
 T9H  C19  H192  single    0.970  0.020  1.090
 T9H  C14  H141  single    0.970  0.020  1.090
 T9H  C14  H142  single    0.970  0.020  1.090
 T9H  C16  H16   single    0.930  0.020  1.080
 T9H  C18  H18   single    0.930  0.020  1.080
 T9H  C17  H17   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
 T9H  C7    C6   N2    113.39  3.000
 T9H  C7    C6   O4    121.83  3.000
 T9H  N2    C6   O4    124.70  3.000
 T9H  H2    N2   C5    114.72  3.000
 T9H  H2    N2   C6    116.14  3.000
 T9H  C5    N2   C6    129.11  3.000
 T9H  C1    C5   C4    117.45  3.000
 T9H  C1    C5   N2    125.17  3.000
 T9H  C4    C5   N2    117.38  3.000
 T9H  H4    C4   C3    119.90  3.000
 T9H  H4    C4   C5    120.90  3.000
 T9H  C3    C4   C5    119.20  3.000
 T9H  H3    C3   N1    116.73  3.000
 T9H  H3    C3   C4    119.38  3.000
 T9H  N1    C3   C4    123.89  3.000
 T9H  C2    N1   C3    116.47  3.000
 T9H  HA    C2   C1    118.65  3.000
 T9H  HA    C2   N1    116.45  3.000
 T9H  C1    C2   N1    124.90  3.000
 T9H  H1    C1   C2    119.42  3.000
 T9H  H1    C1   C5    122.48  3.000
 T9H  C2    C1   C5    118.09  3.000
 T9H  H7    C7   N3    109.27  3.000
 T9H  H7    C7   C23   108.81  3.000
 T9H  N3    C7   C23   109.71  3.000
 T9H  H7    C7   C6    109.69  3.000
 T9H  N3    C7   C6    110.48  3.000
 T9H  C23   C7   C6    108.86  3.000
 T9H  H232  C23  H231  106.67  3.000
 T9H  H232  C23  C24   109.94  3.000
 T9H  H231  C23  C24   110.83  3.000
 T9H  H232  C23  C7    108.97  3.000
 T9H  H231  C23  C7    108.08  3.000
 T9H  C24   C23  C7    112.18  3.000
 T9H  C25   C24  C27   106.16  3.000
 T9H  C25   C24  C23   126.77  3.000
 T9H  C27   C24  C23   127.02  3.000
 T9H  C26   C27  C28   119.13  3.000
 T9H  C26   C27  C24   107.00  3.000
 T9H  C28   C27  C24   133.86  3.000
 T9H  H28   C28  C29   120.26  3.000
 T9H  H28   C28  C27   120.79  3.000
 T9H  C29   C28  C27   118.94  3.000
 T9H  H29   C29  C30   119.33  3.000
 T9H  H29   C29  C28   119.67  3.000
 T9H  C30   C29  C28   121.00  3.000
 T9H  H30   C30  C31   119.32  3.000
 T9H  H30   C30  C29   119.33  3.000
 T9H  C31   C30  C29   121.35  3.000
 T9H  H31   C31  C26   121.37  3.000
 T9H  H31   C31  C30   121.17  3.000
 T9H  C26   C31  C30   117.46  3.000
 T9H  N6    C26  C31   130.52  3.000
 T9H  N6    C26  C27   107.37  3.000
 T9H  C31   C26  C27   122.11  3.000
 T9H  H6    N6   C25   124.91  3.000
 T9H  H6    N6   C26   125.73  3.000
 T9H  C25   N6   C26   109.35  3.000
 T9H  H25   C25  N6    120.70  3.000
 T9H  H25   C25  C24   129.18  3.000
 T9H  N6    C25  C24   110.11  3.000
 T9H  HB    N3   C8    120.14  3.000
 T9H  HB    N3   C7    118.52  3.000
 T9H  C8    N3   C7    121.24  3.000
 T9H  C9    C8   O3    123.24  3.000
 T9H  C9    C8   N3    115.07  3.000
 T9H  O3    C8   N3    121.67  3.000
 T9H  C10   C9   C22   115.75  3.000
 T9H  C10   C9   C8    121.99  3.000
 T9H  C22   C9   C8    122.19  3.000
 T9H  C21   C22  F     117.26  3.000
 T9H  C21   C22  C9    123.47  3.000
 T9H  F     C22  C9    119.23  3.000
 T9H  H21   C21  C12   121.98  3.000
 T9H  H21   C21  C22   117.65  3.000
 T9H  C12   C21  C22   120.34  3.000
 T9H  N4    C12  C11   122.22  3.000
 T9H  N4    C12  C21   120.69  3.000
 T9H  C11   C12  C21   117.07  3.000
 T9H  H11   C11  C10   117.71  3.000
 T9H  H11   C11  C12   121.39  3.000
 T9H  C10   C11  C12   120.88  3.000
 T9H  H10   C10  C11   117.84  3.000
 T9H  H10   C10  C9    119.64  3.000
 T9H  C11   C10  C9    122.47  3.000
 T9H  C13   N4   C20   112.51  3.000
 T9H  C13   N4   C12   119.86  3.000
 T9H  C20   N4   C12   119.85  3.000
 T9H  H202  C20  H201  107.95  3.000
 T9H  H202  C20  C19   106.38  3.000
 T9H  H201  C20  C19   109.85  3.000
 T9H  H202  C20  N4    110.09  3.000
 T9H  H201  C20  N4    111.50  3.000
 T9H  C19   C20  N4    110.89  3.000
 T9H  H192  C19  H191  108.59  3.000
 T9H  H192  C19  N5    110.96  3.000
 T9H  H191  C19  N5    110.19  3.000
 T9H  H192  C19  C20   109.28  3.000
 T9H  H191  C19  C20   108.15  3.000
 T9H  N5    C19  C20   109.61  3.000
 T9H  S1    N5   C14   116.71  3.000
 T9H  S1    N5   C19   117.15  3.000
 T9H  C14   N5   C19   111.46  3.000
 T9H  H142  C14  H141  108.59  3.000
 T9H  H142  C14  C13   109.88  3.000
 T9H  H141  C14  C13   108.37  3.000
 T9H  H142  C14  N5    110.90  3.000
 T9H  H141  C14  N5    110.15  3.000
 T9H  C13   C14  N5    108.90  3.000
 T9H  H132  C13  H131  107.56  3.000
 T9H  H132  C13  C14   109.35  3.000
 T9H  H131  C13  C14   107.18  3.000
 T9H  H132  C13  N4    110.43  3.000
 T9H  H131  C13  N4    110.90  3.000
 T9H  C14   C13  N4    111.29  3.000
 T9H  C15   S1   O2    107.04  3.000
 T9H  C15   S1   O1    107.62  3.000
 T9H  O2    S1   O1    120.68  3.000
 T9H  C15   S1   N5    106.95  3.000
 T9H  O2    S1   N5    107.00  3.000
 T9H  O1    S1   N5    106.87  3.000
 T9H  C16   C15  S2    112.49  3.000
 T9H  C16   C15  S1    126.72  3.000
 T9H  S2    C15  S1    120.68  3.000
 T9H  C18   S2   C15    90.98  3.000
 T9H  H18   C18  C17   127.77  3.000
 T9H  H18   C18  S2    119.84  3.000
 T9H  C17   C18  S2    112.38  3.000
 T9H  H17   C17  C16   123.93  3.000
 T9H  H17   C17  C18   123.54  3.000
 T9H  C16   C17  C18   112.52  3.000
 T9H  H16   C16  C17   124.27  3.000
 T9H  H16   C16  C15   124.10  3.000
 T9H  C17   C16  C15   111.63  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
 T9H  CONST_01  N1   C3   C4   C5      0.00   0.0  0
 T9H  CONST_02  N1   C2   C1   C5      0.00   0.0  0
 T9H  CONST_03  C2   C1   C5   C4      0.00   0.0  0
 T9H  CONST_04  C2   N1   C3   C4      0.00   0.0  0
 T9H  CONST_05  C1   C5   C4   C3      0.00   0.0  0
 T9H  CONST_06  C1   C2   N1   C3      0.00   0.0  0
 T9H  CONST_07  C29  C28  C27  C24   180.00   0.0  0
 T9H  CONST_08  C31  C26  C27  C24   180.00   0.0  0
 T9H  CONST_09  N6   C26  C27  C24     0.00   0.0  0
 T9H  CONST_10  C26  N6   C25  C24     0.00   0.0  0
 T9H  CONST_11  N6   C25  C24  C27     0.00   0.0  0
 T9H  CONST_12  C30  C29  C28  C27     0.00   0.0  0
 T9H  CONST_13  C30  C31  C26  C27     0.00   0.0  0
 T9H  CONST_14  C25  N6   C26  C27     0.00   0.0  0
 T9H  CONST_15  C25  C24  C27  C28   180.00   0.0  0
 T9H  CONST_16  C31  C26  C27  C28     0.00   0.0  0
 T9H  CONST_17  N6   C26  C27  C28   180.00   0.0  0
 T9H  CONST_18  C31  C30  C29  C28     0.00   0.0  0
 T9H  CONST_19  C26  C27  C28  C29     0.00   0.0  0
 T9H  CONST_20  C26  C31  C30  C29     0.00   0.0  0
 T9H  CONST_21  N6   C26  C31  C30   180.00   0.0  0
 T9H  CONST_22  C25  N6   C26  C31   180.00   0.0  0
 T9H  CONST_23  C25  C24  C27  C26     0.00   0.0  0
 T9H  CONST_24  C12  C21  C22  C9      0.00   0.0  0
 T9H  CONST_25  C12  C11  C10  C9      0.00   0.0  0
 T9H  CONST_26  C11  C10  C9   C22     0.00   0.0  0
 T9H  CONST_27  C11  C12  C21  C22     0.00   0.0  0
 T9H  CONST_28  C10  C9   C22  C21     0.00   0.0  0
 T9H  CONST_29  C10  C11  C12  C21     0.00   0.0  0
 T9H  CONST_30  C17  C18  S2   C15     0.00   0.0  0
 T9H  CONST_31  C18  C17  C16  C15     0.00   0.0  0
 T9H  CONST_32  C17  C16  C15  S2      0.00   0.0  0
 T9H  CONST_33  C16  C17  C18  S2      0.00   0.0  0
 T9H  CONST_34  C16  C15  S2   C18     0.00   0.0  0
 T9H  CONST_35  N4   C12  C21  C22   180.00   0.0  0
 T9H  CONST_36  N4   C12  C11  C10   180.00   0.0  0
 T9H  CONST_37  C3   C4   C5   N2    180.00   0.0  0
 T9H  CONST_38  C2   C1   C5   N2    180.00   0.0  0
 T9H  CONST_39  C28  C27  C24  C23     0.00   0.0  0
 T9H  CONST_40  C26  C27  C24  C23   180.00   0.0  0
 T9H  CONST_41  N6   C25  C24  C23   180.00   0.0  0
 T9H  CONST_42  C21  C22  C9   C8    180.00   0.0  0
 T9H  CONST_43  C11  C10  C9   C8    180.00   0.0  0
 T9H  CONST_44  C10  C9   C22  F     180.00   0.0  0
 T9H  CONST_45  C12  C21  C22  F     180.00   0.0  0
 T9H  CONST_46  C18  S2   C15  S1    180.00   0.0  0
 T9H  CONST_47  C17  C16  C15  S1    180.00   0.0  0
 T9H  CONST_48  H3   C3   C4   C5    180.00   0.0  0
 T9H  CONST_49  HA   C2   C1   C5    180.00   0.0  0
 T9H  CONST_50  H1   C1   C5   C4    180.00   0.0  0
 T9H  CONST_51  H4   C4   C3   N1    180.00   0.0  0
 T9H  CONST_52  H28  C28  C27  C24     0.00   0.0  0
 T9H  CONST_53  H6   N6   C25  C24   180.00   0.0  0
 T9H  CONST_54  H25  C25  C24  C27   180.00   0.0  0
 T9H  CONST_55  H29  C29  C28  C27   180.00   0.0  0
 T9H  CONST_56  H31  C31  C26  C27   180.00   0.0  0
 T9H  CONST_57  H30  C30  C29  C28   180.00   0.0  0
 T9H  CONST_58  H21  C21  C22  C9    180.00   0.0  0
 T9H  CONST_59  H11  C11  C10  C9    180.00   0.0  0
 T9H  CONST_60  H10  C10  C9   C22   180.00   0.0  0
 T9H  CONST_61  H18  C18  S2   C15   180.00   0.0  0
 T9H  CONST_62  H17  C17  C16  C15   180.00   0.0  0
 T9H  CONST_63  H16  C16  C15  S2    180.00   0.0  0
 T9H  CONST_64  C4   C5   N2   C6    180.00   0.0  0
 T9H  CONST_65  C1   C5   N2   C6      0.00   0.0  0
 T9H  CONST_66  H2   N2   C5   C4      0.00   0.0  0
 T9H  CONST_67  C5   N2   C6   O4      0.00   0.0  0
 T9H  CONST_68  C7   C6   N2   C5    180.00   0.0  0
 T9H  CONST_69  C9   C8   N3   C7    180.00   0.0  0
 T9H  CONST_70  HB   N3   C8   C9      0.00   0.0  0
 T9H  CONST_71  O3   C8   N3   C7      0.00   0.0  0
 T9H  Var_01    C20  N4   C12  C21  -178.12  30.0  2
 T9H  Var_02    C19  C20  N4   C12   156.33  30.0  1
 T9H  Var_03    C14  C13  N4   C12  -155.65  30.0  1
 T9H  Var_04    N5   C19  C20  N4     55.56  30.0  1
 T9H  Var_05    N5   C14  C13  N4    -56.22  30.0  1
 T9H  Var_06    C14  N5   C19  C20   -59.10  30.0  1
 T9H  Var_07    C13  C14  N5   C19    59.16  30.0  1
 T9H  Var_08    C15  S1   N5   C19    69.27  30.0  3
 T9H  Var_09    S2   C15  S1   N5    -88.47  30.0  2
 T9H  Var_10    C27  C24  C23  C7     69.82  30.0  2
 T9H  Var_11    C22  C9   C8   N3    144.12  30.0  2

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
 T9H  chir_01  C7  C6  C23  N3  negativ

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
 T9H  plan-1  S1   0.020
 T9H  plan-1  C15  0.020
 T9H  plan-1  S2   0.020
 T9H  plan-1  C18  0.020
 T9H  plan-1  C17  0.020
 T9H  plan-1  C16  0.020
 T9H  plan-1  H16  0.020
 T9H  plan-1  H18  0.020
 T9H  plan-1  H17  0.020
 T9H  plan-2  N2   0.020
 T9H  plan-2  C5   0.020
 T9H  plan-2  C4   0.020
 T9H  plan-2  C3   0.020
 T9H  plan-2  N1   0.020
 T9H  plan-2  C2   0.020
 T9H  plan-2  C1   0.020
 T9H  plan-2  H4   0.020
 T9H  plan-2  H1   0.020
 T9H  plan-2  H3   0.020
 T9H  plan-2  HA   0.020
 T9H  plan-3  C8   0.020
 T9H  plan-3  C9   0.020
 T9H  plan-3  C22  0.020
 T9H  plan-3  F    0.020
 T9H  plan-3  C21  0.020
 T9H  plan-3  C12  0.020
 T9H  plan-3  C11  0.020
 T9H  plan-3  C10  0.020
 T9H  plan-3  N4   0.020
 T9H  plan-3  H10  0.020
 T9H  plan-3  H21  0.020
 T9H  plan-3  H11  0.020
 T9H  plan-4  C23  0.020
 T9H  plan-4  C24  0.020
 T9H  plan-4  C27  0.020
 T9H  plan-4  C28  0.020
 T9H  plan-4  C29  0.020
 T9H  plan-4  C30  0.020
 T9H  plan-4  C31  0.020
 T9H  plan-4  C26  0.020
 T9H  plan-4  N6   0.020
 T9H  plan-4  C25  0.020
 T9H  plan-4  H25  0.020
 T9H  plan-4  H28  0.020
 T9H  plan-4  H29  0.020
 T9H  plan-4  H30  0.020
 T9H  plan-4  H31  0.020
 T9H  plan-4  H6   0.020
 T9H  plan-5  C7   0.020
 T9H  plan-5  N3   0.020
 T9H  plan-5  C8   0.020
 T9H  plan-5  O3   0.020
 T9H  plan-5  C9   0.020
 T9H  plan-5  HB   0.020
 T9H  plan-6  O4   0.020
 T9H  plan-6  C6   0.020
 T9H  plan-6  N2   0.020
 T9H  plan-6  C5   0.020
 T9H  plan-6  C7   0.020
 T9H  plan-6  H2   0.020

