# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Fri Aug  5 11:18:48 2022
#   Inital geometry file: a 239 line input string
#   Ligand name: tert-butyl [(2R,6S,12Z,13aS,14aR,16aS)-2-{[6-methoxy-3-(trifluoromethyl)quinoxalin-2-yl]oxy}-14a-{[(1-methylcyclopropyl)sulfonyl]carbamoyl}-5,16-dioxo-1,2,3,5,6,7,8,9,10,11,13a,14,14a,15,16,16a-hexadecahydrocyclopropa[e]pyrrolo[1,2-a][1,4]diazacyclopentadecin-6-yl]carbamate
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: COc1ccc2nc(O[C@@H]3C[C@@H]4N(C3)C(=O)[C@H](CCCCC\C=C/[C@@H]5C[C@]5(NC4=O)C(=O)N[S](=O)(=O)C6(C)CC6)NC(=O)OC(C)(C)C)c(nc2c1)C(F)(F)F
#
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
 XT4  XT4  "tert-butyl [(2R,6S,12Z,13aS,14aR,16aS)-2-{[6-methoxy-3-(trifluoromethyl)quinoxalin-2-yl]oxy}-14a-{[(1-methylcyclopropyl)sulfonyl]carbamoyl}-5,16-dioxo-1,2,3,5,6,7,8,9,10,11,13a,14,14a,15,16,16a-hexadecahydrocyclopropa[e]pyrrolo[1,2-a][1,4]diazacyclopentadecin-6-yl]carbamate"  ligand  103  56  .  2022-08-11  2022-09-22
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_XT4
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
 XT4  C13   C  CH1   0  -0.287  -27.1958   0.9190   -9.0514
 XT4  C15   C  CH1   0  -0.149  -31.0149  -1.5477   -5.8423
 XT4  C22   C  CH2   0  -0.463  -30.3229  -3.0414   -7.7984
 XT4  C24   C  CR6   0   0.526  -27.1136  -1.7511   -1.1984
 XT4  C28   C  CR66  0   0.233  -25.8943  -1.6672    1.1963
 XT4  C01   C  CH1   0  -0.176  -27.3097  -0.9818   -5.0804
 XT4  C02   C  CH2   0  -0.504  -26.4972  -2.0218   -4.2990
 XT4  C04   C  C     0   0.558  -26.8284  -0.8369   -6.5175
 XT4  C05   C  CH1   0  -0.055  -27.5309  -2.6408   -3.3711
 XT4  C06   C  CH2   0  -0.279  -28.7662  -2.7240   -4.2447
 XT4  C08   C  C     0   0.567  -29.6378  -0.8860   -5.7225
 XT4  C11   C  CT    0   0.045  -25.9526   0.6568   -8.1908
 XT4  C12   C  C     0   0.622  -24.7564   0.0325   -8.8285
 XT4  C14   C  CH2   0  -0.473  -26.3113   2.0429   -8.6488
 XT4  C18   C  CH2   0  -0.482  -31.2548  -1.9390   -7.3028
 XT4  C23   C  CH2   0  -0.431  -30.3774  -3.2622   -9.3162
 XT4  C25   C  CR6   0  -0.153  -27.3741  -0.7139   -0.2415
 XT4  C27   C  CR66  0   0.247  -25.6037  -2.6576    0.2308
 XT4  C29   C  CR16  0  -0.288  -24.6608  -3.6471    0.5510
 XT4  C31   C  CR16  0  -0.414  -25.2720  -1.6850    2.4514
 XT4  C32   C  CT    0   1.064  -28.3584   0.3910   -0.5412
 XT4  C33   C  CR16  0  -0.361  -24.0573  -3.6618    1.7826
 XT4  C34   C  CR6   0   0.400  -24.3658  -2.6792    2.7530
 XT4  C40   C  CT    0  -0.284  -22.3841  -2.6257   -7.1290
 XT4  C41   C  CH2   0  -0.464  -21.8075  -2.0082   -5.8870
 XT4  C42   C  CH2   0  -0.461  -20.9549  -2.8778   -6.7473
 XT4  C43   C  CH3   0  -0.653  -23.4062  -3.7309   -7.0514
 XT4  C44   C  C1    0  -0.203  -27.3550   0.4672  -10.4477
 XT4  C45   C  C1    0  -0.201  -28.3319  -0.3360  -10.8749
 XT4  C46   C  CH2   0  -0.500  -29.4030  -0.9887  -10.0580
 XT4  C47   C  CH2   0  -0.424  -29.3046  -2.5150  -10.1092
 XT4  C48   C  CT    0   0.190  -33.1703   1.5675   -2.8136
 XT4  C49   C  CH3   0  -0.657  -34.3666   2.4536   -3.1366
 XT4  C50   C  CH3   0  -0.669  -33.5066   0.6542   -1.6412
 XT4  C51   C  CH3   0  -0.679  -31.9508   2.4342   -2.5265
 XT4  C56   C  CH3   0  -0.441  -22.8914  -3.6531    4.3470
 XT4  F52   F  F     0  -0.294  -28.3650   1.3118    0.4161
 XT4  F53   F  F     0  -0.308  -29.6013  -0.0891   -0.6465
 XT4  F54   F  F     0  -0.308  -28.0654   1.0113   -1.6885
 XT4  N03   N  NT    0  -0.472  -28.6558  -1.5359   -5.0789
 XT4  N10   N  NH1   0  -0.689  -26.2083   0.3246   -6.8289
 XT4  N17   N  NH1   0  -0.670  -32.0361  -0.6155   -5.4326
 XT4  N26   N  N     0  -0.454  -26.2333  -2.6666   -0.9685
 XT4  N30   N  N     0  -0.388  -26.7857  -0.6871    0.9061
 XT4  N35   N  NC1   0  -0.840  -24.0254  -0.7754   -7.9984
 XT4  O07   O  O2    0  -0.478  -27.8361  -1.7255   -2.3109
 XT4  O09   O  O     0  -0.445  -26.9617  -1.7386   -7.3219
 XT4  O16   O  O     0  -0.489  -29.4313   0.1931   -6.2627
 XT4  O20   O  O2    0  -0.498  -32.9893   0.8044   -4.0377
 XT4  O21   O  O     0  -0.511  -31.2114  -0.4273   -3.3468
 XT4  O36   O  O     0  -0.438  -24.4437   0.2213   -9.9833
 XT4  O38   O  OS    0  -0.635  -22.9221  -2.3226   -9.6947
 XT4  O39   O  OS    0  -0.639  -21.5438  -0.5635   -8.5812
 XT4  O55   O  O2    0  -0.465  -23.8217  -2.6522    3.9787
 XT4  S37   S  S     0   1.414  -22.6140  -1.5435   -8.5100
 XT4  H131  H  HCH1  0   0.299  -28.0861   0.8271   -8.4413
 XT4  H151  H  HCH1  0   0.271  -31.0759  -2.4490   -5.2279
 XT4  H221  H  HCH2  0   0.233  -30.5939  -3.9666   -7.2829
 XT4  H222  H  HCH2  0   0.244  -29.2888  -2.8360   -7.5094
 XT4  H011  H  HCH1  0   0.289  -27.2952  -0.0166   -4.5647
 XT4  H021  H  HCH2  0   0.283  -26.1149  -2.8007   -4.9623
 XT4  H022  H  HCH2  0   0.289  -25.6490  -1.5845   -3.7742
 XT4  H051  H  HCH1  0   0.296  -27.2363  -3.6097   -2.9702
 XT4  H062  H  HCH2  0   0.280  -29.6824  -2.7262   -3.6578
 XT4  H061  H  HCH2  0   0.268  -28.7308  -3.6413   -4.8378
 XT4  H141  H  HCH2  0   0.280  -25.6661   2.4854   -9.3972
 XT4  H142  H  HCH2  0   0.285  -26.6638   2.7303   -7.8900
 XT4  H181  H  HCH2  0   0.246  -31.1737  -1.0423   -7.9214
 XT4  H182  H  HCH2  0   0.255  -32.2892  -2.2825   -7.3944
 XT4  H231  H  HCH2  0   0.217  -31.3707  -3.0016   -9.6977
 XT4  H232  H  HCH2  0   0.232  -30.2529  -4.3278   -9.5216
 XT4  H291  H  HCR6  0   0.277  -24.4255  -4.4069   -0.1824
 XT4  H311  H  HCR6  0   0.277  -25.5166  -0.9187    3.1761
 XT4  H331  H  HCR6  0   0.295  -23.3429  -4.4445    1.9983
 XT4  H411  H  HCH2  0   0.286  -22.1863  -2.4018   -4.9525
 XT4  H412  H  HCH2  0   0.285  -21.5958  -0.9465   -5.8735
 XT4  H421  H  HCH2  0   0.286  -20.7362  -3.8858   -6.4198
 XT4  H422  H  HCH2  0   0.285  -20.1624  -2.4094   -7.3154
 XT4  H433  H  HCH3  0   0.258  -23.2064  -4.3395   -6.1700
 XT4  H432  H  HCH3  0   0.255  -24.4215  -3.3444   -6.9606
 XT4  H431  H  HCH3  0   0.258  -23.3562  -4.3802   -7.9235
 XT4  H441  H  H     0   0.240  -26.6459   0.8442  -11.1734
 XT4  H451  H  H     0   0.234  -28.3542  -0.5663  -11.9368
 XT4  H462  H  HCH2  0   0.235  -29.3607  -0.6496   -9.0233
 XT4  H461  H  HCH2  0   0.228  -30.3830  -0.6870  -10.4444
 XT4  H472  H  HCH2  0   0.222  -29.3508  -2.8365  -11.1541
 XT4  H471  H  HCH2  0   0.218  -28.3194  -2.8156   -9.7418
 XT4  H491  H  HCH3  0   0.231  -34.6037   3.0795   -2.2767
 XT4  H492  H  HCH3  0   0.236  -34.1583   3.1119   -3.9816
 XT4  H493  H  HCH3  0   0.237  -35.2503   1.8586   -3.3714
 XT4  H501  H  HCH3  0   0.234  -33.8164   1.2647   -0.7922
 XT4  H502  H  HCH3  0   0.234  -34.3366  -0.0103   -1.8872
 XT4  H503  H  HCH3  0   0.243  -32.6584   0.0515   -1.3256
 XT4  H511  H  HCH3  0   0.235  -32.1893   3.1305   -1.7214
 XT4  H513  H  HCH3  0   0.248  -31.0864   1.8537   -2.2134
 XT4  H512  H  HCH3  0   0.235  -31.6768   3.0257   -3.4016
 XT4  H561  H  HCH3  0   0.263  -22.6043  -3.4396    5.3733
 XT4  H563  H  HCH3  0   0.233  -23.3292  -4.6534    4.3062
 XT4  H562  H  HCH3  0   0.233  -21.9962  -3.6302    3.7207
 XT4  H101  H  HNH1  0   0.413  -26.1669   1.0628   -6.1414
 XT4  H171  H  HNH1  0   0.402  -32.6555  -0.2329   -6.1296
 XT4  H351  H  HNC1  0   0.453  -24.1843  -0.7391   -6.9975
 XT4  C19   C  C     0   0.767  -32.0195  -0.0902   -4.1903

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
 XT4  C45  C44   double    1.335  0.020  1.335
 XT4  C45  C46   single    1.497  0.020  1.497
 XT4  C44  C13   single    1.476  0.020  1.476
 XT4  C47  C46   single    1.530  0.020  1.530
 XT4  C47  C23   single    1.529  0.020  1.529
 XT4  O36  C12   double    1.211  0.020  1.211
 XT4  O38  S37   double    1.451  0.020  1.451
 XT4  C23  C22   single    1.535  0.020  1.535
 XT4  C13  C14   single    1.486  0.020  1.486
 XT4  C13  C11   single    1.535  0.020  1.535
 XT4  O39  S37   double    1.453  0.020  1.453
 XT4  C12  C11   single    1.492  0.020  1.492
 XT4  C12  N35   single    1.370  0.020  1.370
 XT4  S37  N35   single    1.686  0.020  1.686
 XT4  S37  C40   single    1.770  0.020  1.770
 XT4  C14  C11   single    1.503  0.020  1.503
 XT4  C11  N10   single    1.425  0.020  1.425
 XT4  C22  C18   single    1.526  0.020  1.526
 XT4  C42  C40   single    1.501  0.020  1.501
 XT4  C42  C41   single    1.491  0.020  1.491
 XT4  C40  C43   single    1.507  0.020  1.507
 XT4  C40  C41   single    1.502  0.020  1.502
 XT4  C18  C15   single    1.531  0.020  1.531
 XT4  O09  C04   double    1.216  0.020  1.216
 XT4  N10  C04   single    1.353  0.020  1.353
 XT4  O16  C08   double    1.224  0.020  1.224
 XT4  C04  C01   single    1.522  0.020  1.522
 XT4  C15  C08   single    1.532  0.020  1.532
 XT4  C15  N17   single    1.442  0.020  1.442
 XT4  C08  N03   single    1.342  0.020  1.342
 XT4  N17  C19   single    1.349  0.020  1.349
 XT4  N03  C01   single    1.456  0.020  1.456
 XT4  N03  C06   single    1.456  0.020  1.456
 XT4  C01  C02   single    1.534  0.020  1.534
 XT4  C02  C05   single    1.521  0.020  1.521
 XT4  C06  C05   single    1.515  0.020  1.515
 XT4  C19  O20   single    1.328  0.020  1.328
 XT4  C19  O21   double    1.216  0.020  1.216
 XT4  O20  C48   single    1.454  0.020  1.454
 XT4  C05  O07   single    1.433  0.020  1.433
 XT4  C49  C48   single    1.523  0.020  1.523
 XT4  C48  C50   single    1.524  0.020  1.524
 XT4  C48  C51   single    1.523  0.020  1.523
 XT4  O07  C24   single    1.327  0.020  1.327
 XT4  F54  C32   single    1.337  0.020  1.337
 XT4  C24  N26   aromatic  1.291  0.020  1.291
 XT4  C24  C25   aromatic  1.435  0.020  1.435
 XT4  F53  C32   single    1.337  0.020  1.337
 XT4  C32  C25   single    1.510  0.020  1.510
 XT4  C32  F52   single    1.328  0.020  1.328
 XT4  N26  C27   aromatic  1.355  0.020  1.355
 XT4  C25  N30   aromatic  1.290  0.020  1.290
 XT4  C27  C29   aromatic  1.404  0.020  1.404
 XT4  C27  C28   aromatic  1.413  0.020  1.413
 XT4  N30  C28   aromatic  1.356  0.020  1.356
 XT4  C29  C33   aromatic  1.372  0.020  1.372
 XT4  C28  C31   aromatic  1.401  0.020  1.401
 XT4  C33  C34   aromatic  1.415  0.020  1.415
 XT4  C31  C34   aromatic  1.379  0.020  1.379
 XT4  C34  O55   single    1.341  0.020  1.341
 XT4  O55  C56   single    1.415  0.020  1.415
 XT4  C13  H131  single    0.970  0.020  1.090
 XT4  C15  H151  single    0.970  0.020  1.090
 XT4  C22  H221  single    0.970  0.020  1.090
 XT4  C22  H222  single    0.970  0.020  1.090
 XT4  C01  H011  single    0.970  0.020  1.090
 XT4  C02  H021  single    0.970  0.020  1.090
 XT4  C02  H022  single    0.970  0.020  1.090
 XT4  C05  H051  single    0.970  0.020  1.090
 XT4  C06  H062  single    0.970  0.020  1.090
 XT4  C06  H061  single    0.970  0.020  1.090
 XT4  C14  H141  single    0.970  0.020  1.090
 XT4  C14  H142  single    0.970  0.020  1.090
 XT4  C18  H181  single    0.970  0.020  1.090
 XT4  C18  H182  single    0.970  0.020  1.090
 XT4  C23  H231  single    0.970  0.020  1.090
 XT4  C23  H232  single    0.970  0.020  1.090
 XT4  C29  H291  single    0.930  0.020  1.080
 XT4  C31  H311  single    0.930  0.020  1.080
 XT4  C33  H331  single    0.930  0.020  1.080
 XT4  C41  H411  single    0.970  0.020  1.090
 XT4  C41  H412  single    0.970  0.020  1.090
 XT4  C42  H421  single    0.970  0.020  1.090
 XT4  C42  H422  single    0.970  0.020  1.090
 XT4  C43  H433  single    0.970  0.020  1.090
 XT4  C43  H432  single    0.970  0.020  1.090
 XT4  C43  H431  single    0.970  0.020  1.090
 XT4  C44  H441  single    0.930  0.020  1.080
 XT4  C45  H451  single    0.930  0.020  1.080
 XT4  C46  H462  single    0.970  0.020  1.090
 XT4  C46  H461  single    0.970  0.020  1.090
 XT4  C47  H472  single    0.970  0.020  1.090
 XT4  C47  H471  single    0.970  0.020  1.090
 XT4  C49  H491  single    0.970  0.020  1.090
 XT4  C49  H492  single    0.970  0.020  1.090
 XT4  C49  H493  single    0.970  0.020  1.090
 XT4  C50  H501  single    0.970  0.020  1.090
 XT4  C50  H502  single    0.970  0.020  1.090
 XT4  C50  H503  single    0.970  0.020  1.090
 XT4  C51  H511  single    0.970  0.020  1.090
 XT4  C51  H513  single    0.970  0.020  1.090
 XT4  C51  H512  single    0.970  0.020  1.090
 XT4  C56  H561  single    0.970  0.020  1.090
 XT4  C56  H563  single    0.970  0.020  1.090
 XT4  C56  H562  single    0.970  0.020  1.090
 XT4  N10  H101  single    0.860  0.020  1.020
 XT4  N17  H171  single    0.860  0.020  1.020
 XT4  N35  H351  single    0.860  0.020  1.020

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
 XT4  H131  C13  C44   114.72  3.000
 XT4  H131  C13  C14   113.63  3.000
 XT4  C44   C13  C14   123.51  3.000
 XT4  H131  C13  C11   109.60  3.000
 XT4  C14   C13  C11    59.67  3.000
 XT4  C44   C13  C11   124.44  3.000
 XT4  H151  C15  N17   109.51  3.000
 XT4  H151  C15  C18   108.48  3.000
 XT4  N17   C15  C18   108.98  3.000
 XT4  H151  C15  C08   111.25  3.000
 XT4  N17   C15  C08   109.57  3.000
 XT4  C18   C15  C08   109.01  3.000
 XT4  H222  C22  H221  105.60  3.000
 XT4  H222  C22  C23   108.79  3.000
 XT4  H221  C22  C23   109.62  3.000
 XT4  H222  C22  C18   110.86  3.000
 XT4  H221  C22  C18   107.87  3.000
 XT4  C23   C22  C18   113.79  3.000
 XT4  O07   C24  N26   122.31  3.000
 XT4  N26   C24  C25   121.17  3.000
 XT4  O07   C24  C25   116.51  3.000
 XT4  N30   C28  C31   119.52  3.000
 XT4  C31   C28  C27   120.78  3.000
 XT4  N30   C28  C27   119.69  3.000
 XT4  H011  C01  N03   110.33  3.000
 XT4  H011  C01  C04   110.89  3.000
 XT4  N03   C01  C04   109.24  3.000
 XT4  H011  C01  C02   110.54  3.000
 XT4  N03   C01  C02   103.37  3.000
 XT4  C04   C01  C02   112.21  3.000
 XT4  H022  C02  H021  107.84  3.000
 XT4  H022  C02  C05   113.51  3.000
 XT4  H021  C02  C05   108.55  3.000
 XT4  H022  C02  C01   112.70  3.000
 XT4  H021  C02  C01   111.07  3.000
 XT4  C05   C02  C01   103.11  3.000
 XT4  O09   C04  N10   122.32  3.000
 XT4  N10   C04  C01   116.35  3.000
 XT4  O09   C04  C01   121.29  3.000
 XT4  H051  C05  O07   110.69  3.000
 XT4  H051  C05  C06   112.57  3.000
 XT4  O07   C05  C06   106.73  3.000
 XT4  H051  C05  C02   113.75  3.000
 XT4  O07   C05  C02   109.64  3.000
 XT4  C06   C05  C02   102.99  3.000
 XT4  H061  C06  H062  108.56  3.000
 XT4  H061  C06  N03   111.81  3.000
 XT4  H062  C06  N03   111.99  3.000
 XT4  H061  C06  C05   109.43  3.000
 XT4  H062  C06  C05   112.06  3.000
 XT4  N03   C06  C05   102.93  3.000
 XT4  O16   C08  N03   121.00  3.000
 XT4  N03   C08  C15   119.07  3.000
 XT4  O16   C08  C15   119.85  3.000
 XT4  N10   C11  C14   117.60  3.000
 XT4  N10   C11  C12   117.05  3.000
 XT4  C14   C11  C12   116.54  3.000
 XT4  N10   C11  C13   115.50  3.000
 XT4  C14   C11  C13    58.55  3.000
 XT4  C12   C11  C13   118.76  3.000
 XT4  O36   C12  N35   122.13  3.000
 XT4  N35   C12  C11   114.56  3.000
 XT4  O36   C12  C11   123.31  3.000
 XT4  H142  C14  H141  114.77  3.000
 XT4  H142  C14  C11   116.72  3.000
 XT4  H141  C14  C11   116.44  3.000
 XT4  H142  C14  C13   118.44  3.000
 XT4  H141  C14  C13   118.46  3.000
 XT4  C11   C14  C13    61.78  3.000
 XT4  H182  C18  H181  106.29  3.000
 XT4  H182  C18  C22   108.87  3.000
 XT4  H181  C18  C22   111.33  3.000
 XT4  H182  C18  C15   107.96  3.000
 XT4  H181  C18  C15   108.59  3.000
 XT4  C22   C18  C15   113.50  3.000
 XT4  H232  C23  H231  105.66  3.000
 XT4  H232  C23  C47   107.41  3.000
 XT4  H231  C23  C47   109.83  3.000
 XT4  H232  C23  C22   108.80  3.000
 XT4  H231  C23  C22   110.02  3.000
 XT4  C47   C23  C22   114.69  3.000
 XT4  N30   C25  C32   117.31  3.000
 XT4  N30   C25  C24   121.70  3.000
 XT4  C32   C25  C24   120.99  3.000
 XT4  N26   C27  C29   120.62  3.000
 XT4  C29   C27  C28   118.44  3.000
 XT4  N26   C27  C28   120.93  3.000
 XT4  H291  C29  C33   120.36  3.000
 XT4  H291  C29  C27   119.11  3.000
 XT4  C33   C29  C27   120.52  3.000
 XT4  H311  C31  C34   120.83  3.000
 XT4  H311  C31  C28   119.36  3.000
 XT4  C34   C31  C28   119.81  3.000
 XT4  F54   C32  F53   107.63  3.000
 XT4  F53   C32  F52   107.52  3.000
 XT4  F54   C32  F52   107.34  3.000
 XT4  F52   C32  C25   111.56  3.000
 XT4  F53   C32  C25   111.04  3.000
 XT4  F54   C32  C25   111.54  3.000
 XT4  H331  C33  C34   120.65  3.000
 XT4  H331  C33  C29   118.52  3.000
 XT4  C34   C33  C29   120.83  3.000
 XT4  O55   C34  C33   123.52  3.000
 XT4  O55   C34  C31   116.88  3.000
 XT4  C33   C34  C31   119.61  3.000
 XT4  S37   C40  C43   113.61  3.000
 XT4  C43   C40  C42   120.63  3.000
 XT4  S37   C40  C42   115.15  3.000
 XT4  C43   C40  C41   121.28  3.000
 XT4  C42   C40  C41    59.55  3.000
 XT4  S37   C40  C41   116.34  3.000
 XT4  H412  C41  H411  114.48  3.000
 XT4  H412  C41  C42   117.86  3.000
 XT4  H411  C41  C42   119.08  3.000
 XT4  H412  C41  C40   119.24  3.000
 XT4  H411  C41  C40   115.46  3.000
 XT4  C42   C41  C40    60.18  3.000
 XT4  H422  C42  H421  114.48  3.000
 XT4  H422  C42  C41   117.99  3.000
 XT4  H421  C42  C41   118.96  3.000
 XT4  H422  C42  C40   119.43  3.000
 XT4  H421  C42  C40   115.21  3.000
 XT4  C41   C42  C40    60.28  3.000
 XT4  H431  C43  H432  108.72  3.000
 XT4  H431  C43  H433  107.85  3.000
 XT4  H432  C43  H433  107.55  3.000
 XT4  H431  C43  C40   111.41  3.000
 XT4  H432  C43  C40   112.07  3.000
 XT4  H433  C43  C40   109.08  3.000
 XT4  H441  C44  C45   118.32  3.000
 XT4  H441  C44  C13   117.19  3.000
 XT4  C45   C44  C13   124.46  3.000
 XT4  H451  C45  C46   115.22  3.000
 XT4  H451  C45  C44   117.08  3.000
 XT4  C46   C45  C44   127.68  3.000
 XT4  H461  C46  H462  106.50  3.000
 XT4  H461  C46  C47   108.68  3.000
 XT4  H462  C46  C47   109.85  3.000
 XT4  H461  C46  C45   109.11  3.000
 XT4  H462  C46  C45   110.78  3.000
 XT4  C47   C46  C45   111.75  3.000
 XT4  H471  C47  H472  106.14  3.000
 XT4  H471  C47  C46   108.71  3.000
 XT4  H472  C47  C46   108.80  3.000
 XT4  H471  C47  C23   108.88  3.000
 XT4  H472  C47  C23   108.79  3.000
 XT4  C46   C47  C23   115.15  3.000
 XT4  O20   C48  C51   110.96  3.000
 XT4  C51   C48  C50   111.88  3.000
 XT4  O20   C48  C50   111.15  3.000
 XT4  C51   C48  C49   109.73  3.000
 XT4  C50   C48  C49   109.78  3.000
 XT4  O20   C48  C49   102.97  3.000
 XT4  H493  C49  H492  108.48  3.000
 XT4  H493  C49  H491  107.88  3.000
 XT4  H492  C49  H491  107.83  3.000
 XT4  H493  C49  C48   111.38  3.000
 XT4  H492  C49  C48   111.42  3.000
 XT4  H491  C49  C48   109.73  3.000
 XT4  H503  C50  H502  108.74  3.000
 XT4  H503  C50  H501  107.81  3.000
 XT4  H502  C50  H501  107.47  3.000
 XT4  H503  C50  C48   112.55  3.000
 XT4  H502  C50  C48   111.06  3.000
 XT4  H501  C50  C48   109.04  3.000
 XT4  H512  C51  H513  108.71  3.000
 XT4  H512  C51  H511  107.50  3.000
 XT4  H513  C51  H511  107.58  3.000
 XT4  H512  C51  C48   111.00  3.000
 XT4  H513  C51  C48   112.76  3.000
 XT4  H511  C51  C48   109.10  3.000
 XT4  H562  C56  H563  109.03  3.000
 XT4  H562  C56  H561  108.71  3.000
 XT4  H563  C56  H561  108.71  3.000
 XT4  H562  C56  O55   111.99  3.000
 XT4  H563  C56  O55   111.99  3.000
 XT4  H561  C56  O55   106.29  3.000
 XT4  C08   N03  C06   127.92  3.000
 XT4  C06   N03  C01   112.42  3.000
 XT4  C08   N03  C01   119.46  3.000
 XT4  H101  N10  C11   118.23  3.000
 XT4  H101  N10  C04   119.33  3.000
 XT4  C11   N10  C04   120.16  3.000
 XT4  H171  N17  C19   119.77  3.000
 XT4  H171  N17  C15   118.96  3.000
 XT4  C19   N17  C15   120.31  3.000
 XT4  C27   N26  C24   118.03  3.000
 XT4  C25   N30  C28   118.37  3.000
 XT4  H351  N35  S37   116.55  3.000
 XT4  H351  N35  C12   119.56  3.000
 XT4  S37   N35  C12   122.11  3.000
 XT4  C05   O07  C24   119.47  3.000
 XT4  C48   O20  C19   122.76  3.000
 XT4  C56   O55  C34   119.36  3.000
 XT4  O39   S37  O38   118.60  3.000
 XT4  O39   S37  N35   108.92  3.000
 XT4  O38   S37  N35   108.33  3.000
 XT4  N35   S37  C40    98.65  3.000
 XT4  O39   S37  C40   110.80  3.000
 XT4  O38   S37  C40   109.66  3.000
 XT4  O21   C19  O20   126.32  3.000
 XT4  O21   C19  N17   122.62  3.000
 XT4  O20   C19  N17   111.05  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
 XT4  CONST_01  C29   C27  N26  C24    180.00   0.0  0
 XT4  CONST_02  C28   C27  N26  C24      0.00   0.0  0
 XT4  CONST_03  C28   N30  C25  C24      0.00   0.0  0
 XT4  CONST_04  C33   C29  C27  C28      0.00   0.0  0
 XT4  CONST_05  C33   C34  C31  C28      0.00   0.0  0
 XT4  CONST_06  C27   N26  C24  C25      0.00   0.0  0
 XT4  CONST_07  C27   C28  N30  C25      0.00   0.0  0
 XT4  CONST_08  C31   C28  N30  C25    180.00   0.0  0
 XT4  CONST_09  C34   C33  C29  C27      0.00   0.0  0
 XT4  CONST_10  C34   C31  C28  C27      0.00   0.0  0
 XT4  CONST_11  N30   C28  C27  C29    180.00   0.0  0
 XT4  CONST_12  C31   C28  C27  C29      0.00   0.0  0
 XT4  CONST_13  C31   C34  C33  C29      0.00   0.0  0
 XT4  CONST_14  N26   C27  C28  C31    180.00   0.0  0
 XT4  CONST_15  N26   C27  C29  C33    180.00   0.0  0
 XT4  CONST_16  N30   C28  C31  C34    180.00   0.0  0
 XT4  CONST_17  N30   C25  C24  N26      0.00   0.0  0
 XT4  CONST_18  N30   C28  C27  N26      0.00   0.0  0
 XT4  CONST_19  C01   N03  C08  C15    180.00   0.0  0
 XT4  CONST_20  C06   N03  C08  C15      0.00   0.0  0
 XT4  CONST_21  C11   N10  C04  C01    180.00   0.0  0
 XT4  CONST_22  C32   C25  N30  C28    180.00   0.0  0
 XT4  CONST_23  O55   C34  C31  C28    180.00   0.0  0
 XT4  CONST_24  O07   C24  N26  C27    180.00   0.0  0
 XT4  CONST_25  O55   C34  C33  C29    180.00   0.0  0
 XT4  CONST_26  N26   C24  C25  C32    180.00   0.0  0
 XT4  CONST_27  O07   C24  C25  N30    180.00   0.0  0
 XT4  CONST_28  O16   C08  N03  C01      0.00   0.0  0
 XT4  CONST_29  O16   C08  N03  C06    180.00   0.0  0
 XT4  CONST_30  O09   C04  N10  C11      0.00   0.0  0
 XT4  CONST_31  H291  C29  C27  C28    180.00   0.0  0
 XT4  CONST_32  H331  C33  C29  C27    180.00   0.0  0
 XT4  CONST_33  H311  C31  C28  C27    180.00   0.0  0
 XT4  CONST_34  H331  C33  C34  C31    180.00   0.0  0
 XT4  CONST_35  H311  C31  C34  C33    180.00   0.0  0
 XT4  CONST_36  H291  C29  C33  C34    180.00   0.0  0
 XT4  CONST_37  H291  C29  C27  N26      0.00   0.0  0
 XT4  CONST_38  H311  C31  C28  N30      0.00   0.0  0
 XT4  CONST_39  H101  N10  C04  C01      0.00   0.0  0
 XT4  CONST_40  H101  N10  C04  O09    180.00   0.0  0
 XT4  CONST_41  S37   N35  C12  C11    180.00   0.0  0
 XT4  CONST_42  H351  N35  C12  C11      0.00   0.0  0
 XT4  CONST_43  S37   N35  C12  O36      0.00   0.0  0
 XT4  CONST_44  H351  N35  C12  O36    180.00   0.0  0
 XT4  Var_01    C46   C45  C44  C13     -3.20   0.0  0
 XT4  Var_02    N10   C11  C14  C13   -104.46  30.0  3
 XT4  Var_03    C04   N10  C11  C13     66.46  30.0  1
 XT4  Var_04    C23   C22  C18  C15   -169.45  30.0  1
 XT4  Var_05    C46   C47  C23  C22    -64.68  30.0  1
 XT4  Var_06    C05   C06  N03  C01     17.46  30.0  3
 XT4  Var_07    C14   C11  N10  C04    132.70  30.0  1
 XT4  Var_08    C08   N03  C06  C05   -157.23  30.0  3
 XT4  Var_09    C45   C44  C13  C11    120.93  30.0  1
 XT4  Var_10    C44   C13  C14  C11   -113.48  30.0  3
 XT4  Var_11    C45   C44  C13  C14   -165.35  30.0  1
 XT4  Var_12    C47   C23  C22  C18     95.20  30.0  1
 XT4  Var_13    C45   C46  C47  C23   -179.12  30.0  1
 XT4  Var_14    C47   C46  C45  C44   -117.31  30.0  1
 XT4  Var_15    N10   C11  C13  C44   -139.96  30.0  1
 XT4  Var_16    C12   C11  C14  C13    108.97  30.0  3
 XT4  Var_17    C12   C11  N10  C04    -80.90  30.0  1
 XT4  Var_18    N26   C24  O07  C05     -7.70  30.0  2
 XT4  Var_19    C25   C24  O07  C05    173.28  30.0  2
 XT4  Var_20    C44   C13  C11  C12      6.81  30.0  1
 XT4  Var_21    S37   C40  C42  C41    107.02  30.0  1
 XT4  Var_22    C43   C40  C42  C41   -110.60  30.0  1
 XT4  Var_23    H451  C45  C44  C13    177.99   0.0  0
 XT4  Var_24    H441  C44  C45  C46    178.93   0.0  0
 XT4  Var_25    H141  C14  C11  C13   -109.70  30.0  3
 XT4  Var_26    H142  C14  C11  C13    109.58  30.0  3
 XT4  Var_27    H101  N10  C11  C13    -96.25  30.0  1
 XT4  Var_28    H221  C22  C18  C15     68.71  30.0  1
 XT4  Var_29    H222  C22  C18  C15    -46.46  30.0  1
 XT4  Var_30    H472  C47  C23  C22    172.93  30.0  1
 XT4  Var_31    H471  C47  C23  C22     57.67  30.0  1
 XT4  Var_32    H062  C06  N03  C01    138.02  30.0  3
 XT4  Var_33    H061  C06  N03  C01    -99.88  30.0  3
 XT4  Var_34    H062  C06  N03  C08    -36.67  30.0  3
 XT4  Var_35    H061  C06  N03  C08     85.43  30.0  3
 XT4  Var_36    H441  C44  C13  C11    -61.18  30.0  1
 XT4  Var_37    H131  C13  C14  C11     99.68  30.0  3
 XT4  Var_38    H441  C44  C13  C14     12.54  30.0  1
 XT4  Var_39    H101  N10  C11  C14    -30.01  30.0  1
 XT4  Var_40    H231  C23  C22  C18    -29.20  30.0  1
 XT4  Var_41    H232  C23  C22  C18   -144.51  30.0  1
 XT4  Var_42    H462  C46  C47  C23     57.50  30.0  1
 XT4  Var_43    H461  C46  C47  C23    -58.65  30.0  1
 XT4  Var_44    H181  C18  C22  C23    -46.57  30.0  1
 XT4  Var_45    H182  C18  C22  C23     70.29  30.0  1
 XT4  Var_46    H411  C41  C42  C40    104.37  30.0  1
 XT4  Var_47    H412  C41  C42  C40   -109.50  30.0  1
 XT4  Var_48    H421  C42  C41  C40   -104.16  30.0  1
 XT4  Var_49    H422  C42  C41  C40    109.72  30.0  1
 XT4  Var_50    H462  C46  C45  C44      5.55  30.0  1
 XT4  Var_51    H461  C46  C45  C44    122.48  30.0  1
 XT4  Var_52    H141  C14  C13  C44     -6.99  30.0  3
 XT4  Var_53    H142  C14  C13  C44    139.69  30.0  3
 XT4  Var_54    H131  C13  C44  C45    -18.84  30.0  1
 XT4  Var_55    H472  C47  C46  C45    -56.73  30.0  1
 XT4  Var_56    H471  C47  C46  C45     58.45  30.0  1
 XT4  Var_57    H231  C23  C47  C46     59.82  30.0  1
 XT4  Var_58    H232  C23  C47  C46    174.27  30.0  1
 XT4  Var_59    H451  C45  C46  C47     61.52  30.0  1
 XT4  Var_60    H221  C22  C23  C47   -143.93  30.0  1
 XT4  Var_61    H222  C22  C23  C47    -28.92  30.0  1
 XT4  Var_62    H131  C13  C11  N10      1.53  30.0  1
 XT4  Var_63    H141  C14  C11  N10    145.84  30.0  3
 XT4  Var_64    H142  C14  C11  N10      5.12  30.0  3
 XT4  Var_65    O36   C12  C11  C13     32.71  30.0  1
 XT4  Var_66    N35   C12  C11  C13   -147.58  30.0  1
 XT4  Var_67    F54   C32  C25  C24    -54.26  30.0  3
 XT4  Var_68    F53   C32  C25  C24     65.78  30.0  3
 XT4  Var_69    F52   C32  C25  C24   -174.29  30.0  3
 XT4  Var_70    O36   C12  C11  C14    -34.27  30.0  1
 XT4  Var_71    N35   C12  C11  C14    145.44  30.0  1
 XT4  Var_72    C56   O55  C34  C31    179.59  30.0  2
 XT4  Var_73    C56   O55  C34  C33     -0.32  30.0  2
 XT4  Var_74    O38   S37  C40  C41    168.87  30.0  2
 XT4  Var_75    O39   S37  C40  C41     36.08  30.0  2
 XT4  Var_76    N35   S37  C40  C41    -78.04  30.0  2
 XT4  Var_77    O38   S37  C40  C42    101.96  30.0  2
 XT4  Var_78    O39   S37  C40  C42    -30.83  30.0  2
 XT4  Var_79    N35   S37  C40  C42   -144.94  30.0  2
 XT4  Var_80    N30   C25  C32  F52      5.95  30.0  2
 XT4  Var_81    N30   C25  C32  F53   -113.97  30.0  2
 XT4  Var_82    N30   C25  C32  F54    125.98  30.0  2
 XT4  Var_83    O36   C12  C11  N10    178.97  30.0  1
 XT4  Var_84    N35   C12  C11  N10     -1.32  30.0  1
 XT4  Var_85    H131  C13  C11  C12    148.29  30.0  1
 XT4  Var_86    H141  C14  C11  C12     -0.73  30.0  3
 XT4  Var_87    H142  C14  C11  C12   -141.45  30.0  3
 XT4  Var_88    H101  N10  C11  C12    116.39  30.0  1
 XT4  Var_89    H433  C43  C40  C41    -32.75  30.0  3
 XT4  Var_90    H432  C43  C40  C41     86.23  30.0  3
 XT4  Var_91    H431  C43  C40  C41   -151.70  30.0  3
 XT4  Var_92    H433  C43  C40  C42     38.01  30.0  3
 XT4  Var_93    H432  C43  C40  C42    156.99  30.0  3
 XT4  Var_94    H431  C43  C40  C42    -80.94  30.0  3
 XT4  Var_95    H421  C42  C40  C43     -0.27  30.0  1
 XT4  Var_96    H422  C42  C40  C43    142.05  30.0  1
 XT4  Var_97    H411  C41  C40  C43     -0.81  30.0  1
 XT4  Var_98    H412  C41  C40  C43   -143.22  30.0  1
 XT4  Var_99    H421  C42  C40  S37   -142.66  30.0  1
 XT4  Var_100   H422  C42  C40  S37     -0.34  30.0  1
 XT4  Var_101   H411  C41  C40  S37    144.65  30.0  1
 XT4  Var_102   H412  C41  C40  S37      2.24  30.0  1
 XT4  Var_103   H451  C45  C44  H441     0.13   0.0  0
 XT4  Var_104   O20   C19  N17  C15    176.08  30.0  2
 XT4  Var_105   O21   C19  N17  C15     -4.45  30.0  2
 XT4  Var_106   C40   S37  N35  C12   -169.36  30.0  1
 XT4  Var_107   O38   S37  C40  C43    -43.07  30.0  2
 XT4  Var_108   O39   S37  C40  C43   -175.86  30.0  2
 XT4  Var_109   N35   S37  C40  C43     70.03  30.0  2
 XT4  Var_110   H561  C56  O55  C34   -179.03  30.0  3
 XT4  Var_111   H563  C56  O55  C34    -60.45  30.0  3
 XT4  Var_112   H562  C56  O55  C34     62.39  30.0  3
 XT4  Var_113   H351  N35  S37  C40     25.94  30.0  3
 XT4  Var_114   H433  C43  C40  S37   -179.07  30.0  3
 XT4  Var_115   H432  C43  C40  S37    -60.09  30.0  3
 XT4  Var_116   H431  C43  C40  S37     61.98  30.0  3
 XT4  Var_117   O38   S37  N35  C12    -55.23  30.0  1
 XT4  Var_118   O39   S37  N35  C12     75.05  30.0  1
 XT4  Var_119   C49   C48  O20  C19    178.97  30.0  3
 XT4  Var_120   C50   C48  O20  C19    -63.55  30.0  3
 XT4  Var_121   C51   C48  O20  C19     61.63  30.0  3
 XT4  Var_122   N17   C19  O20  C48   -177.39  30.0  1
 XT4  Var_123   O21   C19  O20  C48      3.16  30.0  1
 XT4  Var_124   H501  C50  C48  C49    -56.26  30.0  3
 XT4  Var_125   H502  C50  C48  C49     61.98  30.0  3
 XT4  Var_126   H503  C50  C48  C49   -175.84  30.0  3
 XT4  Var_127   H511  C51  C48  C49     56.03  30.0  3
 XT4  Var_128   H513  C51  C48  C49    175.50  30.0  3
 XT4  Var_129   H512  C51  C48  C49    -62.25  30.0  3
 XT4  Var_130   H491  C49  C48  C50     61.31  30.0  3
 XT4  Var_131   H492  C49  C48  C50   -179.35  30.0  3
 XT4  Var_132   H493  C49  C48  C50    -58.07  30.0  3
 XT4  Var_133   H511  C51  C48  C50    -66.08  30.0  3
 XT4  Var_134   H513  C51  C48  C50     53.39  30.0  3
 XT4  Var_135   H512  C51  C48  C50    175.64  30.0  3
 XT4  Var_136   H491  C49  C48  C51    -62.04  30.0  3
 XT4  Var_137   H492  C49  C48  C51     57.30  30.0  3
 XT4  Var_138   H493  C49  C48  C51    178.58  30.0  3
 XT4  Var_139   H501  C50  C48  C51     65.82  30.0  3
 XT4  Var_140   H502  C50  C48  C51   -175.94  30.0  3
 XT4  Var_141   H503  C50  C48  C51    -53.76  30.0  3
 XT4  Var_142   H171  N17  C19  O20      7.40  30.0  2
 XT4  Var_143   H491  C49  C48  O20    179.75  30.0  3
 XT4  Var_144   H492  C49  C48  O20    -60.90  30.0  3
 XT4  Var_145   H493  C49  C48  O20     60.38  30.0  3
 XT4  Var_146   H501  C50  C48  O20   -169.53  30.0  3
 XT4  Var_147   H502  C50  C48  O20    -51.28  30.0  3
 XT4  Var_148   H503  C50  C48  O20     70.90  30.0  3
 XT4  Var_149   H511  C51  C48  O20    169.16  30.0  3
 XT4  Var_150   H513  C51  C48  O20    -71.37  30.0  3
 XT4  Var_151   H512  C51  C48  O20     50.88  30.0  3
 XT4  Var_152   H171  N17  C19  O21   -173.13  30.0  2
 XT4  Var_153   H351  N35  S37  O38    140.08  30.0  3
 XT4  Var_154   H351  N35  S37  O39    -89.64  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
 XT4  chir_02  C15  C18  C08  N17  negativ
 XT4  chir_03  C01  N03  C04  C02  positiv
 XT4  chir_04  C05  O07  C02  C06  positiv
 XT4  chir_05  C13  C44  C14  C11  both
 XT4  chir_06  C11  C14  C12  C13  both
 XT4  chir_07  C40  C42  C43  C41  both

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
 XT4  plan-1  N17   0.020
 XT4  plan-1  O20   0.020
 XT4  plan-1  O21   0.020
 XT4  plan-1  C19   0.020
 XT4  plan-2  C01   0.020
 XT4  plan-2  C04   0.020
 XT4  plan-2  C11   0.020
 XT4  plan-2  N10   0.020
 XT4  plan-2  O09   0.020
 XT4  plan-2  H101  0.020
 XT4  plan-3  C15   0.020
 XT4  plan-3  C01   0.020
 XT4  plan-3  C06   0.020
 XT4  plan-3  C08   0.020
 XT4  plan-3  N03   0.020
 XT4  plan-3  O16   0.020
 XT4  plan-4  C24   0.020
 XT4  plan-4  C28   0.020
 XT4  plan-4  C25   0.020
 XT4  plan-4  C27   0.020
 XT4  plan-4  C29   0.020
 XT4  plan-4  C31   0.020
 XT4  plan-4  C32   0.020
 XT4  plan-4  C33   0.020
 XT4  plan-4  C34   0.020
 XT4  plan-4  N26   0.020
 XT4  plan-4  N30   0.020
 XT4  plan-4  O07   0.020
 XT4  plan-4  O55   0.020
 XT4  plan-4  H291  0.020
 XT4  plan-4  H311  0.020
 XT4  plan-4  H331  0.020
 XT4  plan-5  C11   0.020
 XT4  plan-5  C12   0.020
 XT4  plan-5  N35   0.020
 XT4  plan-5  O36   0.020
 XT4  plan-5  S37   0.020
 XT4  plan-5  H351  0.020
 XT4  plan-6  C13   0.020
 XT4  plan-6  C44   0.020
 XT4  plan-6  C45   0.020
 XT4  plan-6  C46   0.020
 XT4  plan-6  H441  0.020
 XT4  plan-6  H451  0.020

