# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Sat Aug 13 19:36:36 2022
#   Inital geometry file: a 527 line input string
#   Ligand name: a 2 line input string
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CC[C@H](C)[C@@H]1N[C@@H]2C=Cc3c(cc(nc3[C@H]2O)C(=O)O[C@H](C)[C@@H]4NC(=O)c5csc(n5)[C@@H](NC(=O)[C@H]6CSC(=N6)C(/NC(=O)[C@@H](NC(=O)c7csc(n7)[C@]8(CCC(=N[C@@H]8c9csc4n9)c%10scc(n%10)C(=O)NC(=C)C(=O)NC(=C)C(N)=O)NC(=O)[C@H](C)NC(=O)C(=C)NC(=O)[C@H](C)NC1=O)[C@@H](C)O)=C/C)[C@](C)(O)[C@@H](C)O)[C@H](C)O
#
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
 TXX  TXX  "Thiostrepton"
  ligand  199  114  .  2022-09-15  2022-09-16
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as OK (reasonable std)
;

data_comp_TXX
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
 TXX  O9    O  O     0  -0.421  122.2418  82.3258  118.8483
 TXX  C31   C  C     0   0.603  122.6983  83.1698  118.1209
 TXX  C32   C  CR6   0   0.048  121.8755  83.8901  117.1061
 TXX  N9    N  N     0  -0.418  122.4533  84.8566  116.4005
 TXX  C33   C  CR16  0  -0.320  120.5567  83.5061  116.9240
 TXX  C34   C  CR6   0   0.171  121.7469  85.4438  115.4555
 TXX  C36   C  CR6   0   0.120  119.8026  84.1134  115.9275
 TXX  C35   C  CH1   0  -0.067  122.4673  86.4517  114.5952
 TXX  C37   C  CR6   0   0.092  120.4208  85.0990  115.1523
 TXX  O10   O  OH1   0  -0.705  123.0862  85.7847  113.5072
 TXX  C39   C  CH1   0  -0.164  121.5199  87.5182  114.0553
 TXX  C38   C  CH1   0  -0.016  118.3545  83.7150  115.7180
 TXX  O11   O  OH1   0  -0.680  118.0642  82.4547  116.2558
 TXX  C41   C  C1    0  -0.291  119.7691  85.7756  114.0333
 TXX  C40   C  CH3   0  -0.672  117.4379  84.7366  116.3783
 TXX  C42   C  C1    0  -0.237  120.2838  86.8798  113.4915
 TXX  N10   N  NH1   0  -0.633  121.1153  88.4273  115.1250
 TXX  C43   C  CH1   0  -0.186  122.1684  89.2850  115.6444
 TXX  C44   C  C     0   0.535  122.6537  88.8173  117.0193
 TXX  O12   O  O     0  -0.496  123.7321  89.1881  117.4670
 TXX  C45   C  CH1   0  -0.263  121.7637  90.7729  115.7090
 TXX  C46   C  CH2   0  -0.423  120.5453  91.0249  116.6035
 TXX  C47   C  CH3   0  -0.666  121.5762  91.3261  114.2982
 TXX  C48   C  CH3   0  -0.665  120.2450  92.5030  116.8182
 TXX  N11   N  NC1   0  -0.635  121.8054  88.0119  117.6660
 TXX  C49   C  CH1   0  -0.179  122.0497  87.4565  118.9711
 TXX  C50   C  C     0   0.539  120.9826  86.3987  119.2393
 TXX  O13   O  OC    0  -0.446  119.8850  86.4524  118.7188
 TXX  C51   C  CH3   0  -0.660  121.9720  88.5107  120.0805
 TXX  N12   N  NC1   0  -0.734  121.3590  85.4571  120.1355
 TXX  C52   C  C     0   0.286  120.5993  84.4157  120.6653
 TXX  C53   C  C2    0  -0.599  119.2758  84.2746  120.5791
 TXX  C54   C  C     0   0.533  121.4957  83.4537  121.4058
 TXX  O14   O  OC    0  -0.487  122.6072  83.8231  121.7633
 TXX  N13   N  NC1   0  -0.643  121.0272  82.2198  121.6164
 TXX  C55   C  CH1   0  -0.189  121.8700  81.1451  122.1087
 TXX  C56   C  C     0   0.560  121.4674  79.8894  121.3369
 TXX  O15   O  O     0  -0.473  120.3431  79.4294  121.4649
 TXX  C57   C  CH3   0  -0.646  121.7161  80.9237  123.6076
 TXX  N15   N  NC1   0  -0.666  122.4150  79.3683  120.5408
 TXX  C61   C  CT    0  -0.030  122.1944  78.2558  119.6186
 TXX  C62   C  CH2   0  -0.475  121.6589  77.0107  120.3436
 TXX  C1    C  CR5   0   0.129  121.2500  78.6992  118.5215
 TXX  N1    N  N     0  -0.403  121.6103  79.2271  117.3991
 TXX  C2    C  CR5   0   0.225  120.5382  79.6001  116.6467
 TXX  C4    C  C     0   0.565  120.7015  80.2766  115.3414
 TXX  O1    O  OC    0  -0.510  119.7349  80.7887  114.7754
 TXX  C3    C  CR15  0  -0.528  119.3217  79.3296  117.1979
 TXX  S1    S  S2    0   0.306  119.5287  78.6123  118.7206
 TXX  N2    N  NC1   0  -0.644  121.9387  80.2929  114.8393
 TXX  C5    C  CH1   0  -0.229  122.2554  80.9760  113.6125
 TXX  C6    C  C     0   0.523  123.3452  80.2098  112.8683
 TXX  O2    O  O     0  -0.444  123.8992  79.2394  113.3450
 TXX  C7    C  CH1   0   0.041  122.6473  82.4410  113.8938
 TXX  O3    O  OH1   0  -0.694  122.5384  83.1551  112.6851
 TXX  C8    C  CH3   0  -0.731  124.0255  82.5504  114.5219
 TXX  N3    N  NH1   0  -0.719  123.6092  80.7201  111.6409
 TXX  C11   C  C     0   0.306  124.5670  80.2001  110.7593
 TXX  C9    C  C1    0  -0.252  124.5434  78.9335  110.3250
 TXX  C10   C  CH3   0  -0.710  123.4948  77.9218  110.6081
 TXX  C13   C  CR5   0   0.072  125.5811  81.1548  110.2998
 TXX  N4    N  N     0  -0.387  125.7579  82.3003  110.8151
 TXX  C15   C  CR15  0  -0.207  126.7209  83.0899  110.0765
 TXX  C14   C  C     0   0.561  127.5597  84.0122  110.9466
 TXX  O4    O  O     0  -0.471  128.6647  84.3673  110.5724
 TXX  C12   C  CH2   0  -0.586  127.6201  82.1715  109.2402
 TXX  S2    S  S2    0   0.050  126.5558  80.7536  108.8733
 TXX  N5    N  NH1   0  -0.635  126.9879  84.4264  112.0895
 TXX  C16   C  CH1   0  -0.149  127.6847  85.2965  113.0080
 TXX  C21   C  CR5   0   0.074  128.2769  84.4627  114.1127
 TXX  C17   C  CT    0   0.198  126.7952  86.4427  113.5485
 TXX  O5    O  OH1   0  -0.709  125.6977  85.9088  114.2704
 TXX  C18   C  CH3   0  -0.691  127.6357  87.3491  114.4431
 TXX  C19   C  CH1   0   0.058  126.1734  87.2113  112.3633
 TXX  O6    O  OH1   0  -0.665  127.2329  87.5607  111.5011
 TXX  C20   C  CH3   0  -0.720  125.3757  88.4403  112.7780
 TXX  N6    N  N     0  -0.455  127.6293  84.0230  115.1440
 TXX  C22   C  CR5   0   0.240  128.4216  83.2487  115.9423
 TXX  C24   C  C     0   0.534  127.9066  82.6050  117.1743
 TXX  O7    O  O     0  -0.452  128.6387  81.9563  117.9008
 TXX  C23   C  CR15  0  -0.523  129.7013  83.0911  115.5067
 TXX  S3    S  S2    0   0.318  129.9200  83.9449  114.0516
 TXX  N8    N  NC1   0  -0.682  126.5868  82.7764  117.3974
 TXX  C28   C  CH1   0  -0.134  125.9135  82.1739  118.5183
 TXX  C27   C  CR5   0   0.085  125.3640  80.8230  118.1392
 TXX  C29   C  CH1   0  -0.022  124.8751  83.1174  119.1319
 TXX  O8    O  O2    0  -0.467  123.9644  83.5608  118.1154
 TXX  C30   C  CH3   0  -0.673  125.5242  84.3520  119.7238
 TXX  N7    N  N     0  -0.430  124.6430  80.0675  118.9011
 TXX  C25   C  CR5   0   0.432  124.3524  78.8750  118.3030
 TXX  C60   C  CH1   0  -0.201  123.5636  77.8213  119.0282
 TXX  C26   C  CR15  0  -0.566  124.8955  78.7096  117.0703
 TXX  S4    S  S2    0   0.249  125.7799  80.1023  116.6312
 TXX  N14   N  N     0  -0.364  124.4519  77.2474  120.0223
 TXX  C58   C  C     0   0.248  124.0060  76.7377  121.0918
 TXX  C63   C  CR5   0  -0.002  125.0153  76.2092  122.0165
 TXX  C59   C  CH2   0  -0.519  122.5712  76.6261  121.4920
 TXX  N16   N  N     0  -0.383  124.7583  75.6080  123.1300
 TXX  C64   C  CR5   0   0.242  125.9033  75.2249  123.7582
 TXX  C66   C  C     0   0.495  125.7830  74.5512  125.0806
 TXX  O16   O  O     0  -0.435  124.7785  74.6698  125.7530
 TXX  C65   C  CR15  0  -0.542  127.0559  75.5579  123.1036
 TXX  S5    S  S2    0   0.318  126.6980  76.3696  121.6513
 TXX  N17   N  NH1   0  -0.738  126.8690  73.8227  125.4389
 TXX  C67   C  C     0   0.281  127.1178  73.1924  126.6533
 TXX  C68   C  C2    0  -0.592  126.3072  73.1498  127.7142
 TXX  C69   C  C     0   0.507  128.5037  72.6004  126.6470
 TXX  O17   O  O     0  -0.453  129.3187  72.9833  125.8246
 TXX  N18   N  NH1   0  -0.731  128.7510  71.6536  127.5732
 TXX  C70   C  C     0   0.268  129.9580  71.0082  127.8314
 TXX  C71   C  C2    0  -0.578  131.1008  71.1365  127.1542
 TXX  C72   C  C     0   0.478  129.7916  70.0581  128.9920
 TXX  O18   O  O     0  -0.475  128.6666  69.7071  129.3214
 TXX  N19   N  NH2   0  -0.804  130.9017  69.6438  129.6057
 TXX  H33   H  HCR6  0   0.273  120.1255  82.7319  117.5423
 TXX  H35   H  HCH1  0   0.258  123.2407  86.9205  115.2104
 TXX  HO10  H  HOH1  0   0.491  124.0435  85.7462  113.6986
 TXX  H39   H  HCH1  0   0.251  122.0500  88.0559  113.2557
 TXX  H38   H  HCH1  0   0.223  118.1507  83.7168  114.6387
 TXX  HO11  H  HOH1  0   0.466  118.5619  81.7907  115.7458
 TXX  H41   H  H     0   0.261  118.8501  85.3652  113.6357
 TXX  H40   H  HCH3  0   0.242  116.3932  84.4824  116.1985
 TXX  H40A  H  HCH3  0   0.235  117.6081  84.7677  117.4553
 TXX  H40B  H  HCH3  0   0.237  117.6127  85.7365  115.9818
 TXX  H42   H  H     0   0.270  119.7807  87.3685  112.6662
 TXX  HN10  H  HNH1  0   0.375  120.3179  88.9665  114.8170
 TXX  H43   H  HCH1  0   0.267  123.0535  89.2443  114.9941
 TXX  H45   H  HCH1  0   0.239  122.6163  91.2950  116.1555
 TXX  H46   H  HCH2  0   0.217  119.6591  90.5391  116.1827
 TXX  H46A  H  HCH2  0   0.231  120.7056  90.5605  117.5801
 TXX  H47   H  HCH3  0   0.241  121.4406  92.4070  114.3122
 TXX  H47A  H  HCH3  0   0.233  122.4489  91.1173  113.6770
 TXX  H47B  H  HCH3  0   0.218  120.7028  90.8994  113.7996
 TXX  H48   H  HCH3  0   0.231  119.4306  92.6302  117.5318
 TXX  H48A  H  HCH3  0   0.219  121.1160  93.0284  117.2144
 TXX  H48B  H  HCH3  0   0.223  119.9475  93.0032  115.8965
 TXX  HN11  H  HNC1  0   0.404  120.9691  87.7442  117.1615
 TXX  H49   H  HCH1  0   0.275  123.0410  86.9921  118.9896
 TXX  H51   H  HCH3  0   0.243  122.1542  88.0631  121.0575
 TXX  H51A  H  HCH3  0   0.255  122.7247  89.2788  119.9192
 TXX  H51B  H  HCH3  0   0.238  120.9896  88.9830  120.0930
 TXX  HN12  H  HNC1  0   0.428  122.3113  85.4822  120.4779
 TXX  H53   H  H     0   0.258  118.7776  83.4436  121.0561
 TXX  H53A  H  H     0   0.284  118.6450  84.9747  120.0587
 TXX  HN13  H  HNC1  0   0.408  120.1234  81.9637  121.2519
 TXX  H55   H  HCH1  0   0.284  122.9067  81.4069  121.8917
 TXX  H57   H  HCH3  0   0.240  122.3562  80.1072  123.9439
 TXX  H57A  H  HCH3  0   0.247  122.0065  81.8242  124.1468
 TXX  H57B  H  HCH3  0   0.235  120.6858  80.6838  123.8659
 TXX  HN15  H  HNC1  0   0.430  123.2447  79.9277  120.3631
 TXX  H62   H  HCH2  0   0.275  121.6100  76.1999  119.6128
 TXX  H62A  H  HCH2  0   0.285  120.6485  77.1538  120.7186
 TXX  H3    H  HCR5  0   0.317  118.3413  79.5177  116.7894
 TXX  HN2   H  HNC1  0   0.418  122.6762  79.8259  115.3486
 TXX  H5    H  HCH1  0   0.306  121.3583  80.9852  112.9872
 TXX  H7    H  HCH1  0   0.232  121.9031  82.8036  114.6092
 TXX  HO3   H  HOH1  0   0.464  122.7016  84.0966  112.8802
 TXX  H8    H  HCH3  0   0.244  124.2280  83.5733  114.8304
 TXX  H8A   H  HCH3  0   0.236  124.0927  81.9282  115.4127
 TXX  H8B   H  HCH3  0   0.234  124.8131  82.2465  113.8299
 TXX  HN3   H  HNH1  0   0.413  123.2564  81.6528  111.4552
 TXX  H9    H  H     0   0.264  125.3677  78.6005  109.7042
 TXX  H10   H  HCH3  0   0.254  123.3237  77.3122  109.7208
 TXX  H10A  H  HCH3  0   0.260  123.8108  77.2436  111.4035
 TXX  H10B  H  HCH3  0   0.245  122.5491  78.3703  110.9077
 TXX  H15   H  HCR5  0   0.308  126.1539  83.7479  109.4020
 TXX  H12   H  HCH2  0   0.296  128.4961  81.8336  109.7932
 TXX  H12A  H  HCH2  0   0.302  127.9436  82.6372  108.3132
 TXX  H16   H  HCH1  0   0.304  128.5029  85.7553  112.4552
 TXX  HN5   H  HNH1  0   0.416  126.1145  84.0026  112.3706
 TXX  HO5   H  HOH1  0   0.479  126.0313  85.3235  114.9693
 TXX  H18   H  HCH3  0   0.257  127.0238  88.1418  114.8708
 TXX  H18A  H  HCH3  0   0.251  128.0735  86.7962  115.2746
 TXX  H18B  H  HCH3  0   0.242  128.4496  87.8098  113.8840
 TXX  H19   H  HCH1  0   0.217  125.4888  86.5165  111.8578
 TXX  HO6   H  HOH1  0   0.457  126.8593  87.9645  110.7116
 TXX  H20   H  HCH3  0   0.242  124.8459  88.8420  111.9122
 TXX  H20A  H  HCH3  0   0.245  124.6255  88.2133  113.5337
 TXX  H20B  H  HCH3  0   0.236  126.0197  89.2280  113.1686
 TXX  H23   H  HCR5  0   0.322  130.4969  82.5257  115.9654
 TXX  HN8   H  HNC1  0   0.428  126.0462  83.3059  116.7272
 TXX  H28   H  HCH1  0   0.309  126.6565  82.0011  119.3023
 TXX  H29   H  HCH1  0   0.285  124.3388  82.5709  119.9080
 TXX  H30   H  HCH3  0   0.260  124.7707  84.9956  120.1750
 TXX  H30A  H  HCH3  0   0.245  126.2260  84.0626  120.5057
 TXX  H30B  H  HCH3  0   0.240  126.0667  84.9278  118.9742
 TXX  H26   H  HCR5  0   0.309  124.8006  77.8620  116.4096
 TXX  H60   H  HCH1  0   0.307  123.3464  77.0379  118.2942
 TXX  H59   H  HCH2  0   0.290  122.3642  75.6035  121.8123
 TXX  H59A  H  HCH2  0   0.284  122.4008  77.2522  122.3722
 TXX  H65   H  HCR5  0   0.324  128.0797  75.3935  123.4057
 TXX  HN17  H  HNH1  0   0.425  127.6319  73.7515  124.7796
 TXX  H68   H  H     0   0.261  126.6254  72.6865  128.6362
 TXX  H68A  H  H     0   0.289  125.3264  73.5922  127.7137
 TXX  HN18  H  HNH1  0   0.420  127.9816  71.3041  128.1289
 TXX  H71   H  H     0   0.258  131.9654  70.5512  127.4291
 TXX  H71A  H  H     0   0.286  131.2122  71.7906  126.3073
 TXX  HN19  H  HNH2  0   0.411  130.8271  68.9997  130.3766
 TXX  HN1A  H  HNH2  0   0.416  131.8083  70.0383  129.4262

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
 TXX  C1   N1    aromatic  1.292  0.020  1.292
 TXX  C1   S1    aromatic  1.735  0.020  1.735
 TXX  C1   C61   aromatic  1.514  0.020  1.514
 TXX  N1   C2    aromatic  1.362  0.020  1.362
 TXX  S1   C3    aromatic  1.696  0.020  1.696
 TXX  C2   C3    aromatic  1.363  0.020  1.363
 TXX  C2   C4    aromatic  1.479  0.020  1.479
 TXX  C4   O1    double    1.232  0.020  1.232
 TXX  C4   N2    aromatic  1.335  0.020  1.335
 TXX  N2   C5    aromatic  1.439  0.020  1.439
 TXX  C5   C6    single    1.526  0.020  1.526
 TXX  C5   C7    single    1.542  0.020  1.542
 TXX  C6   O2    double    1.215  0.020  1.215
 TXX  C6   N3    single    1.355  0.020  1.355
 TXX  C7   O3    single    1.408  0.020  1.408
 TXX  C7   C8    single    1.519  0.020  1.519
 TXX  C9   C10   single    1.484  0.020  1.484
 TXX  C9   C11   double    1.339  0.020  1.339
 TXX  C11  N3    single    1.402  0.020  1.402
 TXX  C11  C13   single    1.467  0.020  1.467
 TXX  S2   C12   single    1.810  0.020  1.810
 TXX  S2   C13   single    1.774  0.020  1.774
 TXX  C12  C15   single    1.533  0.020  1.533
 TXX  O4   C14   double    1.219  0.020  1.219
 TXX  C13  N4    double    1.268  0.020  1.268
 TXX  C14  C15   single    1.520  0.020  1.520
 TXX  C14  N5    single    1.343  0.020  1.343
 TXX  N4   C15   single    1.448  0.020  1.448
 TXX  C16  N5    single    1.444  0.020  1.444
 TXX  C16  C17   single    1.548  0.020  1.548
 TXX  C16  C21   single    1.505  0.020  1.505
 TXX  C17  C18   single    1.526  0.020  1.526
 TXX  C17  O5    single    1.418  0.020  1.418
 TXX  C17  C19   single    1.543  0.020  1.543
 TXX  C19  C20   single    1.523  0.020  1.523
 TXX  C19  O6    single    1.410  0.020  1.410
 TXX  C21  N6    aromatic  1.295  0.020  1.295
 TXX  C21  S3    aromatic  1.724  0.020  1.724
 TXX  N6   C22   aromatic  1.365  0.020  1.365
 TXX  S3   C23   aromatic  1.701  0.020  1.701
 TXX  C22  C23   aromatic  1.361  0.020  1.361
 TXX  C22  C24   single    1.482  0.020  1.482
 TXX  C24  O7    double    1.219  0.020  1.219
 TXX  C24  N8    single    1.349  0.020  1.349
 TXX  C25  N7    aromatic  1.365  0.020  1.365
 TXX  C25  C26   aromatic  1.357  0.020  1.357
 TXX  C25  C60   single    1.503  0.020  1.503
 TXX  N7   C27   aromatic  1.293  0.020  1.293
 TXX  C26  S4    aromatic  1.707  0.020  1.707
 TXX  C27  S4    aromatic  1.722  0.020  1.722
 TXX  C27  C28   aromatic  1.507  0.020  1.507
 TXX  C28  N8    single    1.440  0.020  1.440
 TXX  C28  C29   single    1.531  0.020  1.531
 TXX  C29  C30   single    1.515  0.020  1.515
 TXX  C29  O8    single    1.435  0.020  1.435
 TXX  O8   C31   single    1.325  0.020  1.325
 TXX  O9   C31   double    1.204  0.020  1.204
 TXX  C31  C32   single    1.492  0.020  1.492
 TXX  C32  N9    aromatic  1.329  0.020  1.329
 TXX  C32  C33   aromatic  1.386  0.020  1.386
 TXX  N9   C34   aromatic  1.318  0.020  1.318
 TXX  C33  C36   aromatic  1.389  0.020  1.389
 TXX  C34  C35   single    1.508  0.020  1.508
 TXX  C34  C37   aromatic  1.403  0.020  1.403
 TXX  C35  O10   single    1.418  0.020  1.418
 TXX  C35  C39   single    1.525  0.020  1.525
 TXX  C36  C37   aromatic  1.398  0.020  1.398
 TXX  C36  C38   single    1.516  0.020  1.516
 TXX  O11  C38   single    1.401  0.020  1.401
 TXX  C37  C41   aromatic  1.461  0.020  1.461
 TXX  C38  C40   single    1.523  0.020  1.523
 TXX  C39  C42   single    1.501  0.020  1.501
 TXX  C39  N10   single    1.461  0.020  1.461
 TXX  C41  C42   aromatic  1.333  0.020  1.333
 TXX  N10  C43   single    1.454  0.020  1.454
 TXX  C43  C44   single    1.531  0.020  1.531
 TXX  C43  C45   single    1.543  0.020  1.543
 TXX  C44  O12   double    1.225  0.020  1.225
 TXX  C44  N11   single    1.337  0.020  1.337
 TXX  C45  C46   single    1.532  0.020  1.532
 TXX  C45  C47   single    1.527  0.020  1.527
 TXX  C46  C48   aromatic  1.524  0.020  1.524
 TXX  N11  C49   aromatic  1.439  0.020  1.439
 TXX  C49  C50   aromatic  1.526  0.020  1.526
 TXX  C49  C51   aromatic  1.532  0.020  1.532
 TXX  C50  O13   aromatic  1.216  0.020  1.216
 TXX  C50  N12   single    1.353  0.020  1.353
 TXX  N12  C52   single    1.394  0.020  1.394
 TXX  C52  C53   double    1.334  0.020  1.334
 TXX  C52  C54   single    1.509  0.020  1.509
 TXX  C54  O14   aromatic  1.225  0.020  1.225
 TXX  C54  N13   single    1.337  0.020  1.337
 TXX  N13  C55   single    1.452  0.020  1.452
 TXX  C55  C56   single    1.528  0.020  1.528
 TXX  C55  C57   single    1.523  0.020  1.523
 TXX  C56  O15   double    1.221  0.020  1.221
 TXX  C56  N15   single    1.343  0.020  1.343
 TXX  C58  N14   double    1.266  0.020  1.266
 TXX  C58  C59   single    1.494  0.020  1.494
 TXX  C58  C63   single    1.467  0.020  1.467
 TXX  N14  C60   single    1.451  0.020  1.451
 TXX  C59  C62   single    1.516  0.020  1.516
 TXX  C60  C61   single    1.553  0.020  1.553
 TXX  C61  C62   single    1.537  0.020  1.537
 TXX  C61  N15   single    1.462  0.020  1.462
 TXX  C63  N16   aromatic  1.291  0.020  1.291
 TXX  C63  S5    aromatic  1.729  0.020  1.729
 TXX  N16  C64   aromatic  1.361  0.020  1.361
 TXX  S5   C65   aromatic  1.702  0.020  1.702
 TXX  C64  C65   aromatic  1.367  0.020  1.367
 TXX  C64  C66   single    1.489  0.020  1.489
 TXX  C66  O16   double    1.215  0.020  1.215
 TXX  C66  N17   single    1.356  0.020  1.356
 TXX  N17  C67   single    1.391  0.020  1.391
 TXX  C67  C68   double    1.336  0.020  1.336
 TXX  C67  C69   single    1.507  0.020  1.507
 TXX  C69  O17   double    1.219  0.020  1.219
 TXX  C69  N18   single    1.347  0.020  1.347
 TXX  N18  C70   single    1.393  0.020  1.393
 TXX  C70  C71   double    1.335  0.020  1.335
 TXX  C70  C72   single    1.509  0.020  1.509
 TXX  C72  N19   single    1.334  0.020  1.334
 TXX  C72  O18   double    1.224  0.020  1.224
 TXX  C3   H3    single    0.930  0.020  1.080
 TXX  N2   HN2   single    0.860  0.020  1.020
 TXX  C5   H5    single    0.970  0.020  1.090
 TXX  C7   H7    single    0.970  0.020  1.090
 TXX  O3   HO3   single    0.850  0.020  0.980
 TXX  C8   H8    single    0.970  0.020  1.090
 TXX  C8   H8A   single    0.970  0.020  1.090
 TXX  C8   H8B   aromatic  0.970  0.020  1.090
 TXX  C9   H9    aromatic  0.930  0.020  1.080
 TXX  C10  H10   single    0.970  0.020  1.090
 TXX  C10  H10A  single    0.970  0.020  1.090
 TXX  C10  H10B  single    0.970  0.020  1.090
 TXX  N3   HN3   single    0.860  0.020  1.020
 TXX  C12  H12   single    0.970  0.020  1.090
 TXX  C12  H12A  single    0.970  0.020  1.090
 TXX  C15  H15   single    0.970  0.020  1.090
 TXX  C16  H16   single    0.970  0.020  1.090
 TXX  N5   HN5   single    0.860  0.020  1.020
 TXX  C18  H18   single    0.970  0.020  1.090
 TXX  C18  H18A  single    0.970  0.020  1.090
 TXX  C18  H18B  single    0.970  0.020  1.090
 TXX  O5   HO5   single    0.850  0.020  0.980
 TXX  C19  H19   single    0.970  0.020  1.090
 TXX  C20  H20   aromatic  0.970  0.020  1.090
 TXX  C20  H20A  aromatic  0.970  0.020  1.090
 TXX  C20  H20B  single    0.970  0.020  1.090
 TXX  O6   HO6   single    0.850  0.020  0.980
 TXX  C23  H23   single    0.930  0.020  1.080
 TXX  C26  H26   single    0.930  0.020  1.080
 TXX  C28  H28   aromatic  0.970  0.020  1.090
 TXX  N8   HN8   single    0.860  0.020  1.020
 TXX  C29  H29   single    0.970  0.020  1.090
 TXX  C30  H30   single    0.970  0.020  1.090
 TXX  C30  H30A  single    0.970  0.020  1.090
 TXX  C30  H30B  aromatic  0.970  0.020  1.090
 TXX  C33  H33   single    0.930  0.020  1.080
 TXX  C35  H35   single    0.970  0.020  1.090
 TXX  O10  HO10  single    0.850  0.020  0.980
 TXX  O11  HO11  single    0.850  0.020  0.980
 TXX  C38  H38   single    0.970  0.020  1.090
 TXX  C39  H39   single    0.970  0.020  1.090
 TXX  C40  H40   single    0.970  0.020  1.090
 TXX  C40  H40A  single    0.970  0.020  1.090
 TXX  C40  H40B  aromatic  0.970  0.020  1.090
 TXX  C41  H41   aromatic  0.930  0.020  1.080
 TXX  C42  H42   aromatic  0.930  0.020  1.080
 TXX  N10  HN10  single    0.890  0.020  1.040
 TXX  C43  H43   single    0.970  0.020  1.090
 TXX  C45  H45   single    0.970  0.020  1.090
 TXX  C46  H46   aromatic  0.970  0.020  1.090
 TXX  C46  H46A  single    0.970  0.020  1.090
 TXX  C47  H47   single    0.970  0.020  1.090
 TXX  C47  H47A  single    0.970  0.020  1.090
 TXX  C47  H47B  single    0.970  0.020  1.090
 TXX  C48  H48   single    0.970  0.020  1.090
 TXX  C48  H48A  aromatic  0.970  0.020  1.090
 TXX  C48  H48B  aromatic  0.970  0.020  1.090
 TXX  N11  HN11  single    0.860  0.020  1.020
 TXX  C49  H49   single    0.970  0.020  1.090
 TXX  C51  H51   single    0.970  0.020  1.090
 TXX  C51  H51A  aromatic  0.970  0.020  1.090
 TXX  C51  H51B  aromatic  0.970  0.020  1.090
 TXX  N12  HN12  single    0.860  0.020  1.020
 TXX  C53  H53   single    0.930  0.020  1.080
 TXX  C53  H53A  single    0.930  0.020  1.080
 TXX  N13  HN13  single    0.860  0.020  1.020
 TXX  C55  H55   aromatic  0.970  0.020  1.090
 TXX  C57  H57   single    0.970  0.020  1.090
 TXX  C57  H57A  single    0.970  0.020  1.090
 TXX  C57  H57B  single    0.970  0.020  1.090
 TXX  C59  H59   single    0.970  0.020  1.090
 TXX  C59  H59A  single    0.970  0.020  1.090
 TXX  C60  H60   single    0.970  0.020  1.090
 TXX  C62  H62   single    0.970  0.020  1.090
 TXX  C62  H62A  single    0.970  0.020  1.090
 TXX  N15  HN15  single    0.860  0.020  1.020
 TXX  C65  H65   single    0.930  0.020  1.080
 TXX  N17  HN17  single    0.860  0.020  1.020
 TXX  C68  H68   single    0.930  0.020  1.080
 TXX  C68  H68A  single    0.930  0.020  1.080
 TXX  N18  HN18  single    0.860  0.020  1.020
 TXX  C71  H71   single    0.930  0.020  1.080
 TXX  C71  H71A  single    0.930  0.020  1.080
 TXX  N19  HN19  single    0.860  0.020  1.020
 TXX  N19  HN1A  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
 TXX  O8    C31  C32   112.44  3.000
 TXX  C32   C31  O9    122.70  3.000
 TXX  O8    C31  O9    124.86  3.000
 TXX  C33   C32  N9    123.07  3.000
 TXX  C33   C32  C31   118.72  3.000
 TXX  N9    C32  C31   118.20  3.000
 TXX  C34   N9   C32   118.15  3.000
 TXX  H33   C33  C36   120.45  3.000
 TXX  H33   C33  C32   120.21  3.000
 TXX  C36   C33  C32   119.33  3.000
 TXX  C37   C34  C35   119.49  3.000
 TXX  C37   C34  N9    123.50  3.000
 TXX  C35   C34  N9    116.79  3.000
 TXX  C38   C36  C37   122.07  3.000
 TXX  C38   C36  C33   120.17  3.000
 TXX  C37   C36  C33   117.76  3.000
 TXX  H35   C35  C39   109.79  3.000
 TXX  H35   C35  O10   108.93  3.000
 TXX  C39   C35  O10   109.17  3.000
 TXX  H35   C35  C34   107.66  3.000
 TXX  C39   C35  C34   111.87  3.000
 TXX  O10   C35  C34   109.38  3.000
 TXX  C41   C37  C36   123.63  3.000
 TXX  C41   C37  C34   118.24  3.000
 TXX  C36   C37  C34   118.12  3.000
 TXX  HO10  O10  C35   107.21  3.000
 TXX  H39   C39  N10   111.20  3.000
 TXX  H39   C39  C42   109.37  3.000
 TXX  N10   C39  C42   108.16  3.000
 TXX  H39   C39  C35   107.45  3.000
 TXX  N10   C39  C35   110.36  3.000
 TXX  C42   C39  C35   110.31  3.000
 TXX  H38   C38  C40   108.26  3.000
 TXX  H38   C38  O11   109.90  3.000
 TXX  C40   C38  O11   108.20  3.000
 TXX  H38   C38  C36   108.21  3.000
 TXX  C40   C38  C36   109.79  3.000
 TXX  O11   C38  C36   112.41  3.000
 TXX  HO11  O11  C38   107.85  3.000
 TXX  H41   C41  C42   119.51  3.000
 TXX  H41   C41  C37   118.98  3.000
 TXX  C42   C41  C37   121.51  3.000
 TXX  H40B  C40  H40A  107.94  3.000
 TXX  H40B  C40  H40   107.91  3.000
 TXX  H40A  C40  H40   108.61  3.000
 TXX  H40B  C40  C38   111.17  3.000
 TXX  H40A  C40  C38   110.69  3.000
 TXX  H40   C40  C38   110.41  3.000
 TXX  H42   C42  C41   120.27  3.000
 TXX  H42   C42  C39   118.48  3.000
 TXX  C41   C42  C39   121.16  3.000
 TXX  HN10  N10  C43   111.44  3.000
 TXX  HN10  N10  C39   109.11  3.000
 TXX  C43   N10  C39   115.34  3.000
 TXX  H43   C43  C45   105.76  3.000
 TXX  H43   C43  C44   105.35  3.000
 TXX  C45   C43  C44   109.88  3.000
 TXX  H43   C43  N10   110.49  3.000
 TXX  C45   C43  N10   113.18  3.000
 TXX  C44   C43  N10   111.72  3.000
 TXX  N11   C44  O12   124.34  3.000
 TXX  N11   C44  C43   114.67  3.000
 TXX  O12   C44  C43   120.98  3.000
 TXX  H45   C45  C47   107.43  3.000
 TXX  H45   C45  C46   107.62  3.000
 TXX  C47   C45  C46   112.47  3.000
 TXX  H45   C45  C43   105.82  3.000
 TXX  C47   C45  C43   110.05  3.000
 TXX  C46   C45  C43   113.05  3.000
 TXX  H46A  C46  H46   105.87  3.000
 TXX  H46A  C46  C48   108.37  3.000
 TXX  H46   C46  C48   108.97  3.000
 TXX  H46A  C46  C45   109.58  3.000
 TXX  H46   C46  C45   110.26  3.000
 TXX  C48   C46  C45   113.49  3.000
 TXX  H47B  C47  H47A  107.74  3.000
 TXX  H47B  C47  H47   107.08  3.000
 TXX  H47A  C47  H47   107.26  3.000
 TXX  H47B  C47  C45   112.23  3.000
 TXX  H47A  C47  C45   111.00  3.000
 TXX  H47   C47  C45   111.28  3.000
 TXX  H48B  C48  H48A  107.69  3.000
 TXX  H48B  C48  H48   107.22  3.000
 TXX  H48A  C48  H48   107.59  3.000
 TXX  H48B  C48  C46   112.33  3.000
 TXX  H48A  C48  C46   111.15  3.000
 TXX  H48   C48  C46   110.65  3.000
 TXX  HN11  N11  C49   119.33  3.000
 TXX  HN11  N11  C44   116.25  3.000
 TXX  C49   N11  C44   124.31  3.000
 TXX  H49   C49  C51   108.99  3.000
 TXX  H49   C49  C50   109.64  3.000
 TXX  C51   C49  C50   108.31  3.000
 TXX  H49   C49  N11   109.43  3.000
 TXX  C51   C49  N11   112.49  3.000
 TXX  C50   C49  N11   107.95  3.000
 TXX  N12   C50  O13   124.42  3.000
 TXX  N12   C50  C49   113.84  3.000
 TXX  O13   C50  C49   121.69  3.000
 TXX  H51B  C51  H51A  108.63  3.000
 TXX  H51B  C51  H51   108.56  3.000
 TXX  H51A  C51  H51   107.90  3.000
 TXX  H51B  C51  C49   110.61  3.000
 TXX  H51A  C51  C49   110.09  3.000
 TXX  H51   C51  C49   110.97  3.000
 TXX  HN12  N12  C52   113.75  3.000
 TXX  HN12  N12  C50   117.93  3.000
 TXX  C52   N12  C50   128.32  3.000
 TXX  C54   C52  C53   123.63  3.000
 TXX  C54   C52  N12   109.82  3.000
 TXX  C53   C52  N12   126.54  3.000
 TXX  H53A  C53  H53   116.33  3.000
 TXX  H53A  C53  C52   122.95  3.000
 TXX  H53   C53  C52   120.70  3.000
 TXX  N13   C54  O14   123.41  3.000
 TXX  N13   C54  C52   117.23  3.000
 TXX  O14   C54  C52   119.35  3.000
 TXX  HN13  N13  C55   117.08  3.000
 TXX  HN13  N13  C54   119.48  3.000
 TXX  C55   N13  C54   122.24  3.000
 TXX  H55   C55  C57   109.07  3.000
 TXX  H55   C55  C56   110.31  3.000
 TXX  C57   C55  C56   110.55  3.000
 TXX  H55   C55  N13   107.85  3.000
 TXX  C57   C55  N13   112.51  3.000
 TXX  C56   C55  N13   106.51  3.000
 TXX  N15   C56  O15   124.44  3.000
 TXX  N15   C56  C55   115.62  3.000
 TXX  O15   C56  C55   119.94  3.000
 TXX  H57B  C57  H57A  108.48  3.000
 TXX  H57B  C57  H57   108.50  3.000
 TXX  H57A  C57  H57   108.05  3.000
 TXX  H57B  C57  C55   111.17  3.000
 TXX  H57A  C57  C55   109.89  3.000
 TXX  H57   C57  C55   110.68  3.000
 TXX  HN15  N15  C61   115.58  3.000
 TXX  HN15  N15  C56   117.79  3.000
 TXX  C61   N15  C56   124.25  3.000
 TXX  C60   C61  C1    110.88  3.000
 TXX  C60   C61  C62   105.06  3.000
 TXX  C1    C61  C62   111.20  3.000
 TXX  C62   C61  N15   111.81  3.000
 TXX  C60   C61  N15   108.65  3.000
 TXX  C1    C61  N15   109.18  3.000
 TXX  H62A  C62  H62   106.67  3.000
 TXX  H62A  C62  C59   109.35  3.000
 TXX  H62   C62  C59   110.19  3.000
 TXX  H62A  C62  C61   112.33  3.000
 TXX  H62   C62  C61   107.53  3.000
 TXX  C59   C62  C61   110.67  3.000
 TXX  S1    C1   N1    113.39  3.000
 TXX  S1    C1   C61   121.41  3.000
 TXX  N1    C1   C61   125.13  3.000
 TXX  C2    N1   C1    111.87  3.000
 TXX  C3    C2   C4    123.11  3.000
 TXX  C4    C2   N1    121.72  3.000
 TXX  C3    C2   N1    115.15  3.000
 TXX  N2    C4   O1    123.32  3.000
 TXX  N2    C4   C2    116.08  3.000
 TXX  O1    C4   C2    120.60  3.000
 TXX  H3    C3   S1    121.65  3.000
 TXX  H3    C3   C2    128.58  3.000
 TXX  S1    C3   C2    109.76  3.000
 TXX  C3    S1   C1     89.82  3.000
 TXX  HN2   N2   C5    119.22  3.000
 TXX  HN2   N2   C4    118.75  3.000
 TXX  C5    N2   C4    122.02  3.000
 TXX  H5    C5   C7    107.74  3.000
 TXX  H5    C5   C6    108.14  3.000
 TXX  C7    C5   C6    112.61  3.000
 TXX  H5    C5   N2    108.10  3.000
 TXX  C7    C5   N2    110.56  3.000
 TXX  C6    C5   N2    109.55  3.000
 TXX  N3    C6   O2    124.56  3.000
 TXX  N3    C6   C5    113.07  3.000
 TXX  O2    C6   C5    122.37  3.000
 TXX  H7    C7   C8    108.84  3.000
 TXX  H7    C7   O3    109.92  3.000
 TXX  C8    C7   O3    112.87  3.000
 TXX  H7    C7   C5    105.14  3.000
 TXX  C8    C7   C5    111.99  3.000
 TXX  O3    C7   C5    107.79  3.000
 TXX  HO3   O3   C7    107.75  3.000
 TXX  H8B   C8   H8A   108.36  3.000
 TXX  H8B   C8   H8    107.90  3.000
 TXX  H8A   C8   H8    107.10  3.000
 TXX  H8B   C8   C7    111.88  3.000
 TXX  H8A   C8   C7    110.69  3.000
 TXX  H8    C8   C7    110.74  3.000
 TXX  HN3   N3   C11   117.62  3.000
 TXX  HN3   N3   C6    116.38  3.000
 TXX  C11   N3   C6    124.27  3.000
 TXX  C13   C11  C9    121.76  3.000
 TXX  C13   C11  N3    115.34  3.000
 TXX  C9    C11  N3    122.87  3.000
 TXX  H9    C9   C10   115.91  3.000
 TXX  H9    C9   C11   117.56  3.000
 TXX  C10   C9   C11   126.53  3.000
 TXX  H10B  C10  H10A  107.86  3.000
 TXX  H10B  C10  H10   108.54  3.000
 TXX  H10A  C10  H10   106.92  3.000
 TXX  H10B  C10  C9    112.67  3.000
 TXX  H10A  C10  C9    110.97  3.000
 TXX  H10   C10  C9    109.68  3.000
 TXX  S2    C13  N4    117.02  3.000
 TXX  N4    C13  C11   123.85  3.000
 TXX  S2    C13  C11   118.99  3.000
 TXX  C15   N4   C13   112.21  3.000
 TXX  H15   C15  C12   109.04  3.000
 TXX  H15   C15  C14   105.82  3.000
 TXX  C12   C15  C14   110.61  3.000
 TXX  H15   C15  N4    107.23  3.000
 TXX  C14   C15  N4    113.94  3.000
 TXX  C12   C15  N4    109.98  3.000
 TXX  N5    C14  O4    123.84  3.000
 TXX  N5    C14  C15   116.05  3.000
 TXX  O4    C14  C15   120.07  3.000
 TXX  H12A  C12  H12   109.05  3.000
 TXX  H12A  C12  S2    109.74  3.000
 TXX  H12   C12  S2    109.42  3.000
 TXX  H12A  C12  C15   112.53  3.000
 TXX  H12   C12  C15   112.36  3.000
 TXX  S2    C12  C15   103.59  3.000
 TXX  C12   S2   C13    89.02  3.000
 TXX  HN5   N5   C16   119.51  3.000
 TXX  HN5   N5   C14   118.37  3.000
 TXX  C16   N5   C14   121.43  3.000
 TXX  H16   C16  C17   107.28  3.000
 TXX  H16   C16  C21   108.07  3.000
 TXX  C17   C16  C21   112.32  3.000
 TXX  H16   C16  N5    107.07  3.000
 TXX  C21   C16  N5    108.83  3.000
 TXX  C17   C16  N5    113.01  3.000
 TXX  S3    C21  N6    113.76  3.000
 TXX  S3    C21  C16   121.02  3.000
 TXX  N6    C21  C16   125.16  3.000
 TXX  C19   C17  C18   112.10  3.000
 TXX  C19   C17  O5    105.47  3.000
 TXX  C18   C17  O5    110.58  3.000
 TXX  C19   C17  C16   109.39  3.000
 TXX  O5    C17  C16   110.10  3.000
 TXX  C18   C17  C16   109.15  3.000
 TXX  HO5   O5   C17   109.12  3.000
 TXX  H18B  C18  H18A  107.81  3.000
 TXX  H18B  C18  H18   108.27  3.000
 TXX  H18A  C18  H18   107.17  3.000
 TXX  H18B  C18  C17   111.21  3.000
 TXX  H18A  C18  C17   111.53  3.000
 TXX  H18   C18  C17   110.68  3.000
 TXX  H19   C19  C20   108.02  3.000
 TXX  H19   C19  O6    110.09  3.000
 TXX  C20   C19  O6    111.11  3.000
 TXX  H19   C19  C17   106.82  3.000
 TXX  O6    C19  C17   106.88  3.000
 TXX  C20   C19  C17   113.82  3.000
 TXX  HO6   O6   C19   108.30  3.000
 TXX  H20B  C20  H20A  108.00  3.000
 TXX  H20B  C20  H20   107.77  3.000
 TXX  H20A  C20  H20   107.03  3.000
 TXX  H20B  C20  C19   111.80  3.000
 TXX  H20A  C20  C19   112.44  3.000
 TXX  H20   C20  C19   109.59  3.000
 TXX  C22   N6   C21   111.59  3.000
 TXX  C23   C22  C24   122.85  3.000
 TXX  C24   C22  N6    122.04  3.000
 TXX  C23   C22  N6    115.10  3.000
 TXX  N8    C24  O7    123.83  3.000
 TXX  N8    C24  C22   114.97  3.000
 TXX  O7    C24  C22   121.20  3.000
 TXX  H23   C23  S3    122.14  3.000
 TXX  H23   C23  C22   128.19  3.000
 TXX  S3    C23  C22   109.66  3.000
 TXX  C23   S3   C21    89.88  3.000
 TXX  HN8   N8   C28   119.03  3.000
 TXX  HN8   N8   C24   118.68  3.000
 TXX  C28   N8   C24   122.21  3.000
 TXX  H28   C28  C29   105.71  3.000
 TXX  H28   C28  C27   106.65  3.000
 TXX  C29   C28  C27   113.94  3.000
 TXX  H28   C28  N8    107.85  3.000
 TXX  C29   C28  N8    111.79  3.000
 TXX  C27   C28  N8    110.48  3.000
 TXX  S4    C27  N7    113.96  3.000
 TXX  S4    C27  C28   120.49  3.000
 TXX  N7    C27  C28   125.38  3.000
 TXX  H29   C29  C30   109.95  3.000
 TXX  H29   C29  O8    110.30  3.000
 TXX  C30   C29  O8    107.27  3.000
 TXX  H29   C29  C28   108.06  3.000
 TXX  O8    C29  C28   109.69  3.000
 TXX  C30   C29  C28   111.59  3.000
 TXX  C29   O8   C31   120.82  3.000
 TXX  H30B  C30  H30A  108.25  3.000
 TXX  H30B  C30  H30   108.50  3.000
 TXX  H30A  C30  H30   107.77  3.000
 TXX  H30B  C30  C29   112.03  3.000
 TXX  H30A  C30  C29   109.86  3.000
 TXX  H30   C30  C29   110.30  3.000
 TXX  C25   N7   C27   111.77  3.000
 TXX  C26   C25  C60   124.26  3.000
 TXX  C60   C25  N7    120.84  3.000
 TXX  C26   C25  N7    114.78  3.000
 TXX  H60   C60  N14   107.31  3.000
 TXX  H60   C60  C25   106.39  3.000
 TXX  N14   C60  C25   106.65  3.000
 TXX  H60   C60  C61   106.26  3.000
 TXX  N14   C60  C61   112.94  3.000
 TXX  C25   C60  C61   116.74  3.000
 TXX  H26   C26  S4    121.93  3.000
 TXX  H26   C26  C25   128.08  3.000
 TXX  S4    C26  C25   109.97  3.000
 TXX  C26   S4   C27    89.49  3.000
 TXX  C58   N14  C60   121.48  3.000
 TXX  C59   C58  C63   117.70  3.000
 TXX  C63   C58  N14   115.80  3.000
 TXX  C59   C58  N14   126.50  3.000
 TXX  S5    C63  N16   114.77  3.000
 TXX  S5    C63  C58   120.18  3.000
 TXX  N16   C63  C58   125.05  3.000
 TXX  H59A  C59  H59   105.70  3.000
 TXX  H59A  C59  C58   108.82  3.000
 TXX  H59   C59  C58   109.32  3.000
 TXX  H59A  C59  C62   111.75  3.000
 TXX  H59   C59  C62   110.23  3.000
 TXX  C58   C59  C62   110.86  3.000
 TXX  C64   N16  C63   111.20  3.000
 TXX  C65   C64  C66   127.14  3.000
 TXX  C66   C64  N16   117.99  3.000
 TXX  C65   C64  N16   114.82  3.000
 TXX  N17   C66  O16   124.65  3.000
 TXX  N17   C66  C64   114.40  3.000
 TXX  O16   C66  C64   120.95  3.000
 TXX  H65   C65  S5    120.70  3.000
 TXX  H65   C65  C64   128.93  3.000
 TXX  S5    C65  C64   110.34  3.000
 TXX  C65   S5   C63    88.86  3.000
 TXX  HN17  N17  C67   113.75  3.000
 TXX  HN17  N17  C66   118.03  3.000
 TXX  C67   N17  C66   128.13  3.000
 TXX  C69   C67  C68   123.29  3.000
 TXX  C69   C67  N17   109.81  3.000
 TXX  C68   C67  N17   126.83  3.000
 TXX  H68A  C68  H68   116.46  3.000
 TXX  H68A  C68  C67   122.66  3.000
 TXX  H68   C68  C67   120.86  3.000
 TXX  N18   C69  O17   124.16  3.000
 TXX  N18   C69  C67   116.23  3.000
 TXX  O17   C69  C67   119.61  3.000
 TXX  HN18  N18  C70   113.41  3.000
 TXX  HN18  N18  C69   118.74  3.000
 TXX  C70   N18  C69   127.74  3.000
 TXX  C72   C70  C71   123.04  3.000
 TXX  C72   C70  N18   109.80  3.000
 TXX  C71   C70  N18   127.12  3.000
 TXX  H71A  C71  H71   116.56  3.000
 TXX  H71A  C71  C70   123.13  3.000
 TXX  H71   C71  C70   120.29  3.000
 TXX  N19   C72  O18   123.50  3.000
 TXX  O18   C72  C70   119.28  3.000
 TXX  N19   C72  C70   117.22  3.000
 TXX  HN1A  N19  HN19  117.03  3.000
 TXX  HN1A  N19  C72   123.13  3.000
 TXX  HN19  N19  C72   119.27  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
 TXX  CONST_01   C37   C34  N9   C32     0.00   0.0  0
 TXX  CONST_02   C37   C36  C33  C32     0.00   0.0  0
 TXX  CONST_03   C36   C33  C32  N9      0.00   0.0  0
 TXX  CONST_04   C36   C37  C34  N9      0.00   0.0  0
 TXX  CONST_05   C41   C37  C34  N9    180.00   0.0  0
 TXX  CONST_06   C34   N9   C32  C33     0.00   0.0  0
 TXX  CONST_07   C34   C37  C36  C33     0.00   0.0  0
 TXX  CONST_08   C41   C37  C36  C33   180.00   0.0  0
 TXX  CONST_09   C42   C41  C37  C34     0.00   0.0  0
 TXX  CONST_10   C42   C41  C37  C36   180.00   0.0  0
 TXX  CONST_11   C54   C52  N12  C50   180.00   0.0  0
 TXX  CONST_12   C61   N15  C56  C55   180.00   0.0  0
 TXX  CONST_13   C2    N1   C1   C61   180.00   0.0  0
 TXX  CONST_14   C3    S1   C1   C61   180.00   0.0  0
 TXX  CONST_15   C3    C2   N1   C1      0.00   0.0  0
 TXX  CONST_16   C4    C2   N1   C1    180.00   0.0  0
 TXX  CONST_17   C2    C3   S1   C1      0.00   0.0  0
 TXX  CONST_18   C3    S1   C1   N1      0.00   0.0  0
 TXX  CONST_19   S1    C3   C2   N1      0.00   0.0  0
 TXX  CONST_20   N2    C4   C2   N1      0.00   0.0  0
 TXX  CONST_21   S1    C1   N1   C2      0.00   0.0  0
 TXX  CONST_22   C5    N2   C4   C2    180.00   0.0  0
 TXX  CONST_23   S1    C3   C2   C4    180.00   0.0  0
 TXX  CONST_24   N2    C4   C2   C3    180.00   0.0  0
 TXX  CONST_25   C23   C22  N6   C21     0.00   0.0  0
 TXX  CONST_26   C22   C23  S3   C21     0.00   0.0  0
 TXX  CONST_27   C23   S3   C21  N6      0.00   0.0  0
 TXX  CONST_28   S3    C23  C22  N6      0.00   0.0  0
 TXX  CONST_29   S3    C21  N6   C22     0.00   0.0  0
 TXX  CONST_30   C28   N8   C24  C22   180.00   0.0  0
 TXX  CONST_31   C25   N7   C27  C28   180.00   0.0  0
 TXX  CONST_32   C26   S4   C27  C28   180.00   0.0  0
 TXX  CONST_33   C26   C25  N7   C27     0.00   0.0  0
 TXX  CONST_34   C25   C26  S4   C27     0.00   0.0  0
 TXX  CONST_35   S4    C26  C25  N7      0.00   0.0  0
 TXX  CONST_36   C26   S4   C27  N7      0.00   0.0  0
 TXX  CONST_37   S4    C27  N7   C25     0.00   0.0  0
 TXX  CONST_38   C65   C64  N16  C63     0.00   0.0  0
 TXX  CONST_39   C64   C65  S5   C63     0.00   0.0  0
 TXX  CONST_40   C65   S5   C63  N16     0.00   0.0  0
 TXX  CONST_41   S5    C65  C64  N16     0.00   0.0  0
 TXX  CONST_42   S5    C63  N16  C64     0.00   0.0  0
 TXX  CONST_43   C64   N16  C63  C58   180.00   0.0  0
 TXX  CONST_44   C65   S5   C63  C58   180.00   0.0  0
 TXX  CONST_45   C49   N11  C44  C43   180.00   0.0  0
 TXX  CONST_46   C11   N3   C6   C5    180.00   0.0  0
 TXX  CONST_47   C16   N5   C14  C15   180.00   0.0  0
 TXX  CONST_49   C60   C61  N15  C56   180.00   0.0  0
 TXX  CONST_51   C38   C36  C33  C32   180.00   0.0  0
 TXX  CONST_52   C38   C36  C37  C34   180.00   0.0  0
 TXX  CONST_53   C41   C37  C36  C38     0.00   0.0  0
 TXX  CONST_54   C53   C52  N12  C50     0.00   0.0  0
 TXX  CONST_55   C61   N15  C56  O15     0.00   0.0  0
 TXX  CONST_56   O1    C4   C2   N1    180.00   0.0  0
 TXX  CONST_57   C3    C2   C4   O1      0.00   0.0  0
 TXX  CONST_58   C5    N2   C4   O1      0.00   0.0  0
 TXX  CONST_59   C28   N8   C24  O7      0.00   0.0  0
 TXX  CONST_60   C66   C64  N16  C63   180.00   0.0  0
 TXX  CONST_61   S5    C65  C64  C66   180.00   0.0  0
 TXX  CONST_62   C49   N11  C44  O12     0.00   0.0  0
 TXX  CONST_63   C11   N3   C6   O2      0.00   0.0  0
 TXX  CONST_64   C16   N5   C14  O4      0.00   0.0  0
 TXX  CONST_65   H33   C33  C32  C31     0.00   0.0  0
 TXX  CONST_66   H33   C33  C32  N9    180.00   0.0  0
 TXX  CONST_67   H41   C41  C37  C34   180.00   0.0  0
 TXX  CONST_68   H41   C41  C37  C36     0.00   0.0  0
 TXX  CONST_69   H33   C33  C36  C37   180.00   0.0  0
 TXX  CONST_70   HN12  N12  C52  C54     0.00   0.0  0
 TXX  CONST_71   HN15  N15  C56  C55     0.00   0.0  0
 TXX  CONST_72   H3    C3   S1   C1    180.00   0.0  0
 TXX  CONST_73   H3    C3   C2   N1    180.00   0.0  0
 TXX  CONST_74   HN2   N2   C4   C2      0.00   0.0  0
 TXX  CONST_75   H3    C3   C2   C4      0.00   0.0  0
 TXX  CONST_76   H23   C23  S3   C21   180.00   0.0  0
 TXX  CONST_77   H23   C23  C22  N6    180.00   0.0  0
 TXX  CONST_78   HN8   N8   C24  C22     0.00   0.0  0
 TXX  CONST_79   H23   C23  C22  C24     0.00   0.0  0
 TXX  CONST_80   H26   C26  S4   C27   180.00   0.0  0
 TXX  CONST_81   H26   C26  C25  N7    180.00   0.0  0
 TXX  CONST_82   H26   C26  C25  C60     0.00   0.0  0
 TXX  CONST_83   H65   C65  S5   C63   180.00   0.0  0
 TXX  CONST_84   H65   C65  C64  N16   180.00   0.0  0
 TXX  CONST_85   HN11  N11  C44  C43     0.00   0.0  0
 TXX  CONST_87   HN5   N5   C14  C15     0.00   0.0  0
 TXX  CONST_91   HN11  N11  C44  O12   180.00   0.0  0
 TXX  CONST_92   HN15  N15  C56  O15   180.00   0.0  0
 TXX  CONST_93   HN2   N2   C4   O1    180.00   0.0  0
 TXX  CONST_94   HN3   N3   C6   O2    180.00   0.0  0
 TXX  CONST_95   HN5   N5   C14  O4    180.00   0.0  0
 TXX  CONST_96   HN8   N8   C24  O7    180.00   0.0  0
 TXX  CONST_97   C67   N17  C66  C64   180.00   0.0  0
 TXX  CONST_98   HN17  N17  C66  C64     0.00   0.0  0
 TXX  CONST_99   C67   N17  C66  O16     0.00   0.0  0
 TXX  CONST_101  C70   N18  C69  C67   180.00   0.0  0
 TXX  CONST_102  C70   N18  C69  O17     0.00   0.0  0
 TXX  CONST_104  HN17  N17  C66  O16   180.00   0.0  0
 TXX  CONST_105  HN18  N18  C69  C67     0.00   0.0  0
 TXX  CONST_106  HN18  N18  C69  O17   180.00   0.0  0
 TXX  CONST_107  HN19  N19  C72  C70   180.00   0.0  0
 TXX  CONST_108  HN1A  N19  C72  C70     0.00   0.0  0
 TXX  CONST_109  HN19  N19  C72  O18     0.00   0.0  0
 TXX  CONST_110  HN1A  N19  C72  O18   180.00   0.0  0
 TXX  Var_01     C29   O8   C31  C32   171.71  30.0  1
 TXX  Var_02     O8    C31  C32  N9     -3.99  30.0  1
 TXX  Var_03     O8    C31  C32  C33   174.79  30.0  1
 TXX  Var_04     C39   C42  C41  C37    -3.25  30.0  1
 TXX  Var_05     C50   C49  N11  C44  -169.50  30.0  1
 TXX  Var_06     N12   C50  C49  N11   155.47  30.0  1
 TXX  Var_07     C52   N12  C50  C49   175.26  30.0  1
 TXX  Var_08     N13   C54  C52  N12  -159.92  30.0  1
 TXX  Var_09     C55   N13  C54  C52   169.31  30.0  1
 TXX  Var_10     C56   C55  N13  C54  -139.86  30.0  1
 TXX  Var_11     N15   C56  C55  N13   115.56  30.0  1
 TXX  Var_12     N1    C1   C61  N15    90.46  30.0  1
 TXX  Var_13     S1    C1   C61  N15   -86.04  30.0  1
 TXX  Var_14     C59   C62  C61  N15   -54.31  30.0  3
 TXX  Var_15     C58   C59  C62  C61   -42.24  30.0  1
 TXX  Var_16     N14   C58  C59  C62     9.04  30.0  1
 TXX  Var_17     C63   C58  C59  C62  -170.93  30.0  1
 TXX  Var_18     N1    C1   C61  C62  -145.71  30.0  1
 TXX  Var_19     S1    C1   C61  C62    37.79  30.0  1
 TXX  Var_20     C59   C62  C61  C1   -176.63  30.0  2
 TXX  Var_21     C60   C61  C1   N1    -29.21  30.0  1
 TXX  Var_22     C6    C5   N2   C4   -145.89  30.0  1
 TXX  Var_23     C60   C61  C1   S1    154.30  30.0  1
 TXX  Var_24     N3    C6   C5   N2    174.06  30.0  1
 TXX  Var_25     C13   C11  N3   C6   -124.45  30.0  1
 TXX  Var_26     S2    C13  C11  N3   -163.45  30.0  1
 TXX  Var_27     N4    C13  C11  N3     12.21  30.0  1
 TXX  Var_28     C12   S2   C13  C11  -169.93  30.0  1
 TXX  Var_29     C15   N4   C13  C11  -173.64  30.0  1
 TXX  Var_30     C15   C12  S2   C13   -23.34  30.0  1
 TXX  Var_31     C12   S2   C13  N4     14.12  30.0  1
 TXX  Var_32     S2    C13  N4   C15     2.09  30.0  1
 TXX  Var_33     N8    C24  C22  N6      3.84  30.0  1
 TXX  Var_34     C27   C28  N8   C24   -91.07  30.0  1
 TXX  Var_35     C29   C28  N8   C24   140.92  30.0  1
 TXX  Var_36     N8    C24  C22  C23  -174.67  30.0  1
 TXX  Var_37     N7    C27  C28  N8   -175.79  30.0  1
 TXX  Var_38     S4    C27  C28  N8      9.17  30.0  1
 TXX  Var_39     N7    C27  C28  C29   -48.96  30.0  1
 TXX  Var_40     S4    C27  C28  C29   136.00  30.0  1
 TXX  Var_41     C59   C58  N14  C60     0.78  30.0  1
 TXX  Var_42     C63   C58  N14  C60  -179.25  30.0  1
 TXX  Var_43     C59   C62  C61  C60    63.35  30.0  3
 TXX  Var_44     N16   C63  C58  N14  -177.22  30.0  2
 TXX  Var_45     S5    C63  C58  N14     2.83  30.0  2
 TXX  Var_46     N16   C63  C58  C59     2.76  30.0  2
 TXX  Var_47     S5    C63  C58  C59  -177.20  30.0  2
 TXX  Var_48     C29   O8   C31  O9     -8.66  30.0  1
 TXX  Var_49     N9    C32  C31  O9    176.37  30.0  1
 TXX  Var_50     C33   C32  C31  O9     -4.85  30.0  1
 TXX  Var_51     C51   C49  N11  C44    71.07  30.0  1
 TXX  Var_52     O13   C50  C49  N11   -27.17  30.0  1
 TXX  Var_53     C52   N12  C50  O13    -2.02  30.0  1
 TXX  Var_54     N12   C50  C49  C51   -82.48  30.0  1
 TXX  Var_55     O14   C54  C52  N12    19.00  30.0  1
 TXX  Var_56     N13   C54  C52  C53    21.55  30.0  1
 TXX  Var_57     C57   C55  N13  C54    98.87  30.0  1
 TXX  Var_58     C55   N13  C54  O14    -9.56  30.0  1
 TXX  Var_59     O15   C56  C55  N13   -64.19  30.0  1
 TXX  Var_60     N15   C56  C55  C57  -121.93  30.0  1
 TXX  Var_61     C7    C5   N2   C4     89.44  30.0  1
 TXX  Var_62     O2    C6   C5   N2     -5.52  30.0  1
 TXX  Var_63     C9    C11  N3   C6     57.65  30.0  1
 TXX  Var_64     N3    C6   C5   C7    -62.47  30.0  1
 TXX  Var_65     S2    C13  C11  C9     14.48  30.0  1
 TXX  Var_66     N4    C13  C11  C9   -169.86  30.0  1
 TXX  Var_67     O7    C24  C22  N6   -177.35  30.0  1
 TXX  Var_68     C23   C22  C24  O7      4.14  30.0  1
 TXX  Var_69     H42   C42  C41  C37  -179.64  30.0  1
 TXX  Var_70     H41   C41  C42  C39   177.02  30.0  1
 TXX  Var_71     H49   C49  N11  C44   -50.23  30.0  1
 TXX  Var_72     HN12  N12  C50  C49    -5.27  30.0  1
 TXX  Var_73     HN11  N11  C49  C50     6.55  30.0  1
 TXX  Var_74     H49   C49  C50  N12    36.34  30.0  1
 TXX  Var_75     HN13  N13  C54  C52     2.25  30.0  1
 TXX  Var_76     H55   C55  N13  C54   -21.45  30.0  1
 TXX  Var_77     HN13  N13  C55  C56    27.49  30.0  1
 TXX  Var_78     H55   C55  C56  N15    -1.22  30.0  1
 TXX  Var_79     H62   C62  C61  N15  -174.72  30.0  3
 TXX  Var_80     H62A  C62  C61  N15    68.22  30.0  3
 TXX  Var_81     H59   C59  C62  C61  -163.42  30.0  1
 TXX  Var_82     H59A  C59  C62  C61    79.34  30.0  1
 TXX  Var_83     H62   C62  C61  C1     62.96  30.0  2
 TXX  Var_84     H62A  C62  C61  C1    -54.10  30.0  2
 TXX  Var_85     H5    C5   N2   C4    -28.27  30.0  1
 TXX  Var_86     HN2   N2   C5   C6     35.36  30.0  1
 TXX  Var_87     H5    C5   C6   N3     56.46  30.0  1
 TXX  Var_88     HN3   N3   C11  C13    39.95  30.0  1
 TXX  Var_89     H12   C12  S2   C13    96.66  30.0  1
 TXX  Var_90     H12A  C12  S2   C13  -143.71  30.0  1
 TXX  Var_91     H28   C28  N8   C24    25.13  30.0  1
 TXX  Var_92     HN8   N8   C28  C27    85.65  30.0  1
 TXX  Var_93     HN8   N8   C28  C29   -42.36  30.0  1
 TXX  Var_94     H28   C28  C27  N7     67.27  30.0  1
 TXX  Var_95     H62   C62  C61  C60   -57.06  30.0  3
 TXX  Var_96     H62A  C62  C61  C60  -174.12  30.0  3
 TXX  Var_97     H28   C28  C27  S4   -107.78  30.0  1
 TXX  Var_98     H59   C59  C58  N14   130.76  30.0  1
 TXX  Var_99     H59A  C59  C58  N14  -114.25  30.0  1
 TXX  Var_100    H62   C62  C59  C58    76.57  30.0  1
 TXX  Var_101    H62A  C62  C59  C58  -166.49  30.0  1
 TXX  Var_102    H59   C59  C58  C63   -49.21  30.0  1
 TXX  Var_103    H59A  C59  C58  C63    65.78  30.0  1
 TXX  Var_104    C10   C9   C11  N3      4.44   0.0  2
 TXX  Var_105    C13   C11  C9   C10  -173.33   0.0  2
 TXX  Var_106    C51   C49  C50  O13    94.88  30.0  1
 TXX  Var_107    O14   C54  C52  C53  -159.54  30.0  1
 TXX  Var_108    C57   C55  C56  O15    58.32  30.0  1
 TXX  Var_109    C7    C5   C6   O2    117.95  30.0  1
 TXX  Var_110    O16   C66  C64  N16   -20.56  30.0  2
 TXX  Var_111    N17   C66  C64  N16   159.48  30.0  2
 TXX  Var_112    C65   C64  C66  O16   156.79  30.0  2
 TXX  Var_113    N17   C66  C64  C65   -23.17  30.0  2
 TXX  Var_114    H53   C53  C52  N12  -177.88   0.0  2
 TXX  Var_115    H53A  C53  C52  N12     0.89   0.0  2
 TXX  Var_116    H53   C53  C52  C54     0.40   0.0  2
 TXX  Var_117    H53A  C53  C52  C54   179.17   0.0  2
 TXX  Var_118    H9    C9   C11  N3   -175.50   0.0  2
 TXX  Var_119    H9    C9   C11  C13     6.73   0.0  2
 TXX  Var_120    H51   C51  C49  N11   179.64  30.0  1
 TXX  Var_121    H51A  C51  C49  N11   -60.98  30.0  1
 TXX  Var_122    H51B  C51  C49  N11    59.08  30.0  1
 TXX  Var_123    H51   C51  C49  C50    60.41  30.0  1
 TXX  Var_124    H51A  C51  C49  C50   179.80  30.0  1
 TXX  Var_125    H51B  C51  C49  C50   -60.14  30.0  1
 TXX  Var_126    H49   C49  C50  O13  -146.29  30.0  1
 TXX  Var_127    HN12  N12  C50  O13   177.44  30.0  1
 TXX  Var_128    HN11  N11  C49  C51  -112.89  30.0  1
 TXX  Var_129    HN12  N12  C52  C53   167.57  30.0  1
 TXX  Var_130    HN13  N13  C54  O14  -176.62  30.0  1
 TXX  Var_131    H57   C57  C55  N13   179.63  30.0  3
 TXX  Var_132    H57A  C57  C55  N13   -61.12  30.0  3
 TXX  Var_133    H57B  C57  C55  N13    58.98  30.0  3
 TXX  Var_134    H57   C57  C55  C56    60.70  30.0  3
 TXX  Var_135    H57A  C57  C55  C56   179.95  30.0  3
 TXX  Var_136    H57B  C57  C55  C56   -59.95  30.0  3
 TXX  Var_137    H55   C55  C56  O15   179.03  30.0  1
 TXX  Var_138    HN13  N13  C55  C57   -93.77  30.0  1
 TXX  Var_139    H5    C5   C6   O2   -123.12  30.0  1
 TXX  Var_140    HN2   N2   C5   C7    -89.31  30.0  1
 TXX  Var_141    HN3   N3   C11  C9   -137.95  30.0  1
 TXX  Var_142    H10   C10  C9   C11   141.87  30.0  3
 TXX  Var_143    H10A  C10  C9   C11  -100.22  30.0  3
 TXX  Var_144    H10B  C10  C9   C11    20.84  30.0  3
 TXX  Var_145    C68   C67  N17  C66     1.90  30.0  2
 TXX  Var_146    C69   C67  N17  C66  -175.04  30.0  2
 TXX  Var_147    C71   C70  N18  C69    -4.60  30.0  2
 TXX  Var_148    C72   C70  N18  C69   177.80  30.0  2
 TXX  Var_149    H68   C68  C67  N17  -175.89   0.0  2
 TXX  Var_150    H68A  C68  C67  N17     2.25   0.0  2
 TXX  Var_151    H68   C68  C67  C69     0.66   0.0  2
 TXX  Var_152    H68A  C68  C67  C69   178.81   0.0  2
 TXX  Var_153    H71   C71  C70  N18  -177.65   0.0  2
 TXX  Var_154    H71A  C71  C70  N18     0.72   0.0  2
 TXX  Var_155    H71   C71  C70  C72    -0.35   0.0  2
 TXX  Var_156    H71A  C71  C70  C72   178.02   0.0  2
 TXX  Var_157    H48   C48  C46  C45  -174.77  30.0  1
 TXX  Var_158    H48A  C48  C46  C45   -55.29  30.0  1
 TXX  Var_159    H48B  C48  C46  C45    65.45  30.0  1
 TXX  Var_160    HN17  N17  C67  C68   178.42  30.0  3
 TXX  Var_161    HN17  N17  C67  C69     1.48  30.0  3
 TXX  Var_162    HN18  N18  C70  C71   171.49  30.0  1
 TXX  Var_163    HN18  N18  C70  C72    -6.10  30.0  1

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
 TXX  chir_01  C35  C34  O10  C39  negativ
 TXX  chir_02  C39  N10  C42  C35  positiv
 TXX  chir_03  C38  O11  C36  C40  positiv
 TXX  chir_04  C43  N10  C44  C45  positiv
 TXX  chir_05  C45  C43  C46  C47  positiv
 TXX  chir_10  C7   C5   O3   C8   positiv
 TXX  chir_11  C15  C12  C14  N4   positiv
 TXX  chir_12  C16  N5   C17  C21  negativ
 TXX  chir_13  C17  C19  C18  C16  positiv
 TXX  chir_14  C19  O6   C17  C20  negativ
 TXX  chir_16  C29  C28  C30  O8   negativ
 TXX  chir_17  C60  N14  C25  C61  positiv
 TXX  chir_18  C49  N11  C50  C51  both
 TXX  chir_19  C55  N13  C56  C57  both
 TXX  chir_20  C5   N2   C6   C7   both
 TXX  chir_21  C28  C27  N8   C29  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
 TXX  plan-1   C61   0.020
 TXX  plan-1   C1    0.020
 TXX  plan-1   N1    0.020
 TXX  plan-1   C2    0.020
 TXX  plan-1   C4    0.020
 TXX  plan-1   C3    0.020
 TXX  plan-1   S1    0.020
 TXX  plan-1   H3    0.020
 TXX  plan-2   C15   0.020
 TXX  plan-2   C14   0.020
 TXX  plan-2   O4    0.020
 TXX  plan-2   N5    0.020
 TXX  plan-2   C16   0.020
 TXX  plan-2   HN5   0.020
 TXX  plan-3   C22   0.020
 TXX  plan-3   C24   0.020
 TXX  plan-3   O7    0.020
 TXX  plan-3   N8    0.020
 TXX  plan-3   C28   0.020
 TXX  plan-3   HN8   0.020
 TXX  plan-4   C64   0.020
 TXX  plan-4   C66   0.020
 TXX  plan-4   O16   0.020
 TXX  plan-4   N17   0.020
 TXX  plan-4   C67   0.020
 TXX  plan-4   HN17  0.020
 TXX  plan-5   N17   0.020
 TXX  plan-5   C67   0.020
 TXX  plan-5   C68   0.020
 TXX  plan-5   C69   0.020
 TXX  plan-5   O17   0.020
 TXX  plan-5   N18   0.020
 TXX  plan-5   C70   0.020
 TXX  plan-5   H68   0.020
 TXX  plan-5   H68A  0.020
 TXX  plan-5   HN18  0.020
 TXX  plan-6   N18   0.020
 TXX  plan-6   C70   0.020
 TXX  plan-6   C71   0.020
 TXX  plan-6   C72   0.020
 TXX  plan-6   O18   0.020
 TXX  plan-6   N19   0.020
 TXX  plan-6   H71   0.020
 TXX  plan-6   H71A  0.020
 TXX  plan-6   HN19  0.020
 TXX  plan-6   HN1A  0.020
 TXX  plan-7   C49   0.020
 TXX  plan-7   C50   0.020
 TXX  plan-7   O13   0.020
 TXX  plan-7   N12   0.020
 TXX  plan-8   C52   0.020
 TXX  plan-8   C54   0.020
 TXX  plan-8   O14   0.020
 TXX  plan-8   N13   0.020
 TXX  plan-9   C31   0.020
 TXX  plan-9   C32   0.020
 TXX  plan-9   N9    0.020
 TXX  plan-9   C33   0.020
 TXX  plan-9   C34   0.020
 TXX  plan-9   C36   0.020
 TXX  plan-9   C35   0.020
 TXX  plan-9   C37   0.020
 TXX  plan-9   C38   0.020
 TXX  plan-9   C41   0.020
 TXX  plan-9   H33   0.020
 TXX  plan-10  C55   0.020
 TXX  plan-10  C56   0.020
 TXX  plan-10  O15   0.020
 TXX  plan-10  N15   0.020
 TXX  plan-10  C61   0.020
 TXX  plan-10  HN15  0.020
 TXX  plan-11  C16   0.020
 TXX  plan-11  C21   0.020
 TXX  plan-11  N6    0.020
 TXX  plan-11  C22   0.020
 TXX  plan-11  C24   0.020
 TXX  plan-11  C23   0.020
 TXX  plan-11  S3    0.020
 TXX  plan-11  H23   0.020
 TXX  plan-12  N3    0.020
 TXX  plan-12  C11   0.020
 TXX  plan-12  C9    0.020
 TXX  plan-12  C10   0.020
 TXX  plan-12  C13   0.020
 TXX  plan-12  H9    0.020
 TXX  plan-13  O9    0.020
 TXX  plan-13  C31   0.020
 TXX  plan-13  C32   0.020
 TXX  plan-13  O8    0.020
 TXX  plan-14  N12   0.020
 TXX  plan-14  C52   0.020
 TXX  plan-14  C53   0.020
 TXX  plan-14  C54   0.020
 TXX  plan-14  H53   0.020
 TXX  plan-14  H53A  0.020
 TXX  plan-15  C28   0.020
 TXX  plan-15  C27   0.020
 TXX  plan-15  N7    0.020
 TXX  plan-15  C25   0.020
 TXX  plan-15  C60   0.020
 TXX  plan-15  C26   0.020
 TXX  plan-15  S4    0.020
 TXX  plan-15  H26   0.020
 TXX  plan-16  C43   0.020
 TXX  plan-16  C44   0.020
 TXX  plan-16  O12   0.020
 TXX  plan-16  N11   0.020
 TXX  plan-16  C49   0.020
 TXX  plan-16  HN11  0.020
 TXX  plan-17  C58   0.020
 TXX  plan-17  C63   0.020
 TXX  plan-17  N16   0.020
 TXX  plan-17  C64   0.020
 TXX  plan-17  C66   0.020
 TXX  plan-17  C65   0.020
 TXX  plan-17  S5    0.020
 TXX  plan-17  H65   0.020
 TXX  plan-18  C2    0.020
 TXX  plan-18  C4    0.020
 TXX  plan-18  O1    0.020
 TXX  plan-18  N2    0.020
 TXX  plan-18  HN2   0.020
 TXX  plan-19  C5    0.020
 TXX  plan-19  C6    0.020
 TXX  plan-19  O2    0.020
 TXX  plan-19  N3    0.020
 TXX  plan-19  C11   0.020
 TXX  plan-19  HN3   0.020

