# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version 1.18.1-3865-
#   - file written: Thu Jul  2 08:02:05 2020
#   Inital geometry file: a 225 line input string
#   Ligand name: "(1-{[(10-tert-butyl-15,15-dimethyl-3,9,12-trioxo-6,7,9,10,11,12,14,15,16,17,18,19,23,23a-tetradecahydro-1H,5H-2,23:5,8-dimethano-4,13,2,8,11-benzodioxatriazacyclohenicosin-7(3H)-yl)carbonyl]amino}-3-hydroxypropyl)(trihydroxy)borate(1-)"
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CC(C)(C)C1NC(=O)OCC(C)(C)CCCCC2=CC=CC3CN(CC23)C(=O)OC4CC(N(C4)C1=O)C(=O)NC(CCO)[B-](O)(O)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
 TR8  TR8  "(1-{[(10-tert-butyl-15,15-dimethyl-3,9,12-trioxo-6,7,9,10,11,12,14,15,16,17,18,19,23,23a-tetradecahydro-1H,5H-2,23:5,8-dimethano-4,13,2,8,11-benzodioxatriazacyclohenicosin-7(3H)-yl)carbonyl]amino}-3-hydroxypropyl)(trihydroxy)borate(1-)"
  ligand  99  47  .  2021-08-23  2021-08-23  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_TR8
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
 TR8  N01   N  NR5    0  -0.463  -1.2626  -0.6569  -0.0457
 TR8  C02   C  C      0   0.589  -1.6758  -1.9194  -0.2745
 TR8  C03   C  CH1    0  -0.172  -0.8864  -2.7017  -1.3346
 TR8  N04   N  NH1    0  -0.678   0.5188  -2.7632  -0.9851
 TR8  C05   C  C      0   0.766   0.9902  -2.9429   0.2651
 TR8  O06   O  O2     0  -0.486   2.3228  -2.8470   0.2861
 TR8  C07   C  CH2    0  -0.126   2.9717  -3.0900   1.5343
 TR8  C08   C  CT     0  -0.142   4.4665  -2.7927   1.4276
 TR8  C09   C  CH3    0  -0.662   5.0455  -3.1958   2.7878
 TR8  C10   C  CH3    0  -0.649   5.1089  -3.6439   0.3305
 TR8  C11   C  CH2    0  -0.394   4.6823  -1.2905   1.1597
 TR8  C12   C  CH2    0  -0.446   6.1243  -0.7974   1.2747
 TR8  C13   C  CH2    0  -0.431   6.2721   0.6987   0.9975
 TR8  C14   C  CH2    0  -0.528   6.2016   1.0674  -0.4899
 TR8  C15   C  C      0   0.156   6.0570   2.5413  -0.6973
 TR8  C16   C  CH1    0  -0.350   4.7920   3.2277  -0.2672
 TR8  C17   C  CH2    0  -0.231   3.4831   2.4597  -0.2599
 TR8  N18   N  NT     0  -0.516   2.5020   3.5425  -0.3457
 TR8  C19   C  C      0   0.753   1.1759   3.3358  -0.3562
 TR8  O20   O  O2     0  -0.491   0.9216   2.0340  -0.1882
 TR8  C21   C  CR15   0   0.027  -0.3983   1.5258  -0.2943
 TR8  C22   C  CH2    0  -0.277  -0.2609   0.0853  -0.7883
 TR8  C23   C  CH2    0  -0.495  -1.0926   1.3989   1.0558
 TR8  C24   C  CR15   0  -0.239  -1.9920   0.1734   0.9019
 TR8  C25   C  C      0   0.555  -3.3505   0.5428   0.3092
 TR8  N26   N  NH1    0  -0.637  -4.3939   0.3531   1.1089
 TR8  C27   C  CH1    0  -0.253  -5.7965   0.5108   0.7338
 TR8  B28   B  B     -1   0.441  -6.5719  -0.8953   1.1641
 TR8  O29   O  OB     0  -0.758  -6.3688  -1.0092   2.6278
 TR8  O30   O  OB     0  -0.735  -7.9953  -0.9071   0.7962
 TR8  C31   C  CH2    0  -0.481  -6.3481   1.8235   1.3109
 TR8  C32   C  CH2    0  -0.149  -7.5134   2.3697   0.5062
 TR8  O33   O  OH1    0  -0.679  -7.9608   3.5742   1.0987
 TR8  O34   O  O      0  -0.515  -3.4082   0.9890  -0.8347
 TR8  O35   O  O      0  -0.524   0.3249   4.1924  -0.4941
 TR8  C36   C  CH2    0  -0.248   3.1052   4.8348  -0.6684
 TR8  C37   C  CH1    0  -0.292   4.4728   4.4030  -1.1749
 TR8  C38   C  C1     0  -0.248   5.6315   5.3453  -1.2088
 TR8  C39   C  C1     0  -0.231   6.8546   4.7975  -1.2181
 TR8  C40   C  C1     0  -0.319   7.0385   3.3472  -1.1353
 TR8  O41   O  O      0  -0.505   0.3052  -3.1460   1.2454
 TR8  C42   C  CT     0  -0.077  -1.4845  -4.0617  -1.7740
 TR8  C43   C  CH3    0  -0.655  -2.8952  -3.8474  -2.3332
 TR8  C44   C  CH3    0  -0.655  -0.6103  -4.5924  -2.9176
 TR8  C45   C  CH3    0  -0.645  -1.5035  -5.1082  -0.6611
 TR8  O46   O  O      0  -0.480  -2.6495  -2.3721   0.3081
 TR8  OXT   O  OB     0  -0.758  -6.0058  -2.0320   0.4230
 TR8  H221  H  HCH2   0   0.251   0.7470  -0.2689  -0.5687
 TR8  H222  H  HCH2   0   0.263  -0.4146   0.0129  -1.8662
 TR8  H24   H  HCR5   0   0.279  -2.1044  -0.3478   1.8546
 TR8  H03   H  HCH1   0   0.285  -0.9203  -2.0762  -2.2350
 TR8  H04   H  HNH1   0   0.405   1.1877  -2.6049  -1.7212
 TR8  H071  H  HCH2   0   0.232   2.5301  -2.4647   2.3157
 TR8  H072  H  HCH2   0   0.232   2.8244  -4.1365   1.8198
 TR8  H091  H  HCH3   0   0.233   4.8343  -4.2453   3.0027
 TR8  H092  H  HCH3   0   0.239   6.1277  -3.0739   2.8167
 TR8  H093  H  HCH3   0   0.228   4.6210  -2.5988   3.5985
 TR8  H101  H  HCH3   0   0.230   4.7609  -3.3584  -0.6629
 TR8  H102  H  HCH3   0   0.229   6.1947  -3.5365   0.3408
 TR8  H103  H  HCH3   0   0.226   4.8871  -4.7041   0.4726
 TR8  H111  H  HCH2   0   0.225   4.2912  -1.0541   0.1653
 TR8  H112  H  HCH2   0   0.214   4.0700  -0.7193   1.8680
 TR8  H121  H  HCH2   0   0.232   6.4936  -0.9907   2.2843
 TR8  H122  H  HCH2   0   0.219   6.7806  -1.3569   0.6006
 TR8  H131  H  HCH2   0   0.225   5.5041   1.2393   1.5602
 TR8  H132  H  HCH2   0   0.236   7.2307   1.0483   1.3890
 TR8  H141  H  HCH2   0   0.246   7.1028   0.7057  -0.9919
 TR8  H142  H  HCH2   0   0.236   5.3589   0.5463  -0.9570
 TR8  H40   H  H      0   0.239   8.0055   2.9355  -1.4029
 TR8  H17   H  HCH2   0   0.238   3.4034   1.7903  -1.1219
 TR8  H36   H  HCH2   0   0.256   2.5189   5.3659  -1.4175
 TR8  H21   H  HCR5   0   0.265  -0.9842   2.1286  -0.9866
 TR8  H231  H  HCH2   0   0.268  -0.3456   1.2009   1.8276
 TR8  H232  H  HCH2   0   0.272  -1.6406   2.2953   1.3444
 TR8  H26   H  HNH1   0   0.385  -4.2228  -0.0708   2.0083
 TR8  H27   H  HCH1   0   0.181  -5.8054   0.6049  -0.3576
 TR8  H311  H  HCH2   0   0.209  -6.6510   1.6888   2.3548
 TR8  H312  H  HCH2   0   0.207  -5.5612   2.5867   1.3113
 TR8  H29   H  H      0   0.424  -6.6480  -1.8819   2.9190
 TR8  H30   H  H      0   0.427  -8.4671  -0.2591   1.3232
 TR8  HXT   H  H      0   0.427  -5.0460  -1.9871   0.4423
 TR8  H321  H  HCH2   0   0.182  -7.1782   2.5369  -0.5273
 TR8  H322  H  HCH2   0   0.180  -8.3232   1.6339   0.4510
 TR8  H33   H  HOH1   0   0.449  -8.6951   3.9082   0.5763
 TR8  H38   H  H      0   0.250   5.4861   6.4142  -1.3085
 TR8  H39   H  H      0   0.247   7.7358   5.4209  -1.3113
 TR8  H431  H  HCH3   0   0.220  -2.9011  -3.0868  -3.1184
 TR8  H432  H  HCH3   0   0.225  -3.2572  -4.7745  -2.7817
 TR8  H433  H  HCH3   0   0.243  -3.6081  -3.5480  -1.5689
 TR8  H441  H  HCH3   0   0.230   0.4062  -4.8102  -2.5871
 TR8  H442  H  HCH3   0   0.233  -1.0323  -5.5200  -3.3090
 TR8  H443  H  HCH3   0   0.224  -0.5514  -3.8805  -3.7451
 TR8  H451  H  HCH3   0   0.238  -2.0814  -4.7817   0.1998
 TR8  H452  H  HCH3   0   0.218  -1.9488  -6.0320  -1.0368
 TR8  H453  H  HCH3   0   0.220  -0.4961  -5.3542  -0.3244
 TR8  H49   H  HCH1   0   0.265   4.9561   3.6257   0.7485
 TR8  H50   H  HCH2   0   0.251   3.3489   1.8640   0.6434
 TR8  H51   H  HCH2   0   0.238   3.1829   5.4708   0.2188
 TR8  H52   H  HCH1   0   0.259   4.3320   4.0092  -2.1959

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
 TR8  N01  C02   single  1.348  0.020  1.348
 TR8  N01  C22   single  1.451  0.020  1.451
 TR8  N01  C24   single  1.456  0.020  1.456
 TR8  C02  C03   single  1.536  0.020  1.536
 TR8  C02  O46   double  1.222  0.020  1.222
 TR8  C03  N04   single  1.449  0.020  1.449
 TR8  C03  C42   single  1.549  0.020  1.549
 TR8  C03  H03   single  0.970  0.020  1.090
 TR8  N04  C05   single  1.348  0.020  1.348
 TR8  N04  H04   single  0.860  0.020  1.020
 TR8  C05  O06   single  1.336  0.020  1.336
 TR8  C05  O41   double  1.213  0.020  1.213
 TR8  O06  C07   single  1.428  0.020  1.428
 TR8  C07  C08   single  1.528  0.020  1.528
 TR8  C07  H071  single  0.970  0.020  1.090
 TR8  C07  H072  single  0.970  0.020  1.090
 TR8  C08  C09   single  1.532  0.020  1.532
 TR8  C08  C10   single  1.530  0.020  1.530
 TR8  C08  C11   single  1.541  0.020  1.541
 TR8  C09  H091  single  0.970  0.020  1.090
 TR8  C09  H092  single  0.970  0.020  1.090
 TR8  C09  H093  single  0.970  0.020  1.090
 TR8  C10  H101  single  0.970  0.020  1.090
 TR8  C10  H102  single  0.970  0.020  1.090
 TR8  C10  H103  single  0.970  0.020  1.090
 TR8  C11  C12   single  1.528  0.020  1.528
 TR8  C11  H111  single  0.970  0.020  1.090
 TR8  C11  H112  single  0.970  0.020  1.090
 TR8  C12  C13   single  1.529  0.020  1.529
 TR8  C12  H121  single  0.970  0.020  1.090
 TR8  C12  H122  single  0.970  0.020  1.090
 TR8  C13  C14   single  1.534  0.020  1.534
 TR8  C13  H131  single  0.970  0.020  1.090
 TR8  C13  H132  single  0.970  0.020  1.090
 TR8  C14  C15   single  1.495  0.020  1.495
 TR8  C14  H141  single  0.970  0.020  1.090
 TR8  C14  H142  single  0.970  0.020  1.090
 TR8  C15  C16   single  1.502  0.020  1.502
 TR8  C15  C40   double  1.343  0.020  1.343
 TR8  C16  C17   single  1.518  0.020  1.518
 TR8  C16  C37   single  1.519  0.020  1.519
 TR8  C17  N18   single  1.464  0.020  1.464
 TR8  C17  H17   single  0.970  0.020  1.090
 TR8  N18  C19   single  1.342  0.020  1.342
 TR8  N18  C36   single  1.462  0.020  1.462
 TR8  C19  O20   single  1.337  0.020  1.337
 TR8  C19  O35   double  1.215  0.020  1.215
 TR8  O20  C21   single  1.418  0.020  1.418
 TR8  C21  C22   single  1.529  0.020  1.529
 TR8  C21  C23   single  1.523  0.020  1.523
 TR8  C21  H21   single  0.970  0.020  1.090
 TR8  C22  H221  single  0.970  0.020  1.090
 TR8  C22  H222  single  0.970  0.020  1.090
 TR8  C23  C24   single  1.528  0.020  1.528
 TR8  C23  H231  single  0.970  0.020  1.090
 TR8  C23  H232  single  0.970  0.020  1.090
 TR8  C24  C25   single  1.528  0.020  1.528
 TR8  C24  H24   single  0.970  0.020  1.090
 TR8  C25  N26   single  1.328  0.020  1.328
 TR8  C25  O34   double  1.229  0.020  1.229
 TR8  N26  C27   single  1.460  0.020  1.460
 TR8  N26  H26   single  0.860  0.020  1.020
 TR8  C27  B28   single  1.662  0.020  1.662
 TR8  C27  C31   single  1.536  0.020  1.536
 TR8  C27  H27   single  0.970  0.020  1.090
 TR8  B28  O29   single  1.482  0.020  1.482
 TR8  B28  O30   single  1.470  0.020  1.470
 TR8  B28  OXT   single  1.470  0.020  1.470
 TR8  O29  H29   single  0.850  0.020  0.980
 TR8  O30  H30   single  0.850  0.020  0.980
 TR8  C31  C32   single  1.518  0.020  1.518
 TR8  C31  H311  single  0.970  0.020  1.090
 TR8  C31  H312  single  0.970  0.020  1.090
 TR8  C32  O33   single  1.415  0.020  1.415
 TR8  C32  H321  single  0.970  0.020  1.090
 TR8  C32  H322  single  0.970  0.020  1.090
 TR8  O33  H33   single  0.850  0.020  0.980
 TR8  C36  C37   single  1.521  0.020  1.521
 TR8  C36  H36   single  0.970  0.020  1.090
 TR8  C37  C38   single  1.494  0.020  1.494
 TR8  C38  C39   double  1.340  0.020  1.340
 TR8  C38  H38   single  0.930  0.020  1.080
 TR8  C39  C40   single  1.464  0.020  1.464
 TR8  C39  H39   single  0.930  0.020  1.080
 TR8  C40  H40   single  0.930  0.020  1.080
 TR8  C42  C43   single  1.533  0.020  1.533
 TR8  C42  C44   single  1.534  0.020  1.534
 TR8  C42  C45   single  1.528  0.020  1.528
 TR8  C43  H431  single  0.970  0.020  1.090
 TR8  C43  H432  single  0.970  0.020  1.090
 TR8  C43  H433  single  0.970  0.020  1.090
 TR8  C44  H441  single  0.970  0.020  1.090
 TR8  C44  H442  single  0.970  0.020  1.090
 TR8  C44  H443  single  0.970  0.020  1.090
 TR8  C45  H451  single  0.970  0.020  1.090
 TR8  C45  H452  single  0.970  0.020  1.090
 TR8  C45  H453  single  0.970  0.020  1.090
 TR8  OXT  HXT   single  0.850  0.020  0.980
 TR8  C16  H49   single  0.970  0.020  1.090
 TR8  C17  H50   single  0.970  0.020  1.090
 TR8  C36  H51   single  0.970  0.020  1.090
 TR8  C37  H52   single  0.970  0.020  1.090

loop_
_chem_comp_angle.comp_id
_chem_comp_angle.atom_id_1
_chem_comp_angle.atom_id_2
_chem_comp_angle.atom_id_3
_chem_comp_angle.value_angle
_chem_comp_angle.value_angle_esd
 TR8  C24   N01  C22   112.78  3.000
 TR8  C24   N01  C02   119.42  3.000
 TR8  C22   N01  C02   127.14  3.000
 TR8  O46   C02  C03   123.37  3.000
 TR8  O46   C02  N01   120.69  3.000
 TR8  C03   C02  N01   115.89  3.000
 TR8  H03   C03  C42   104.83  3.000
 TR8  H03   C03  N04   104.61  3.000
 TR8  C42   C03  N04   113.92  3.000
 TR8  H03   C03  C02   105.08  3.000
 TR8  C42   C03  C02   116.39  3.000
 TR8  N04   C03  C02   110.70  3.000
 TR8  H04   N04  C05   117.80  3.000
 TR8  H04   N04  C03   117.45  3.000
 TR8  C05   N04  C03   124.64  3.000
 TR8  O41   C05  O06   124.23  3.000
 TR8  O41   C05  N04   125.04  3.000
 TR8  O06   C05  N04   110.72  3.000
 TR8  C07   O06  C05   117.05  3.000
 TR8  H072  C07  H071  107.81  3.000
 TR8  H072  C07  C08   109.63  3.000
 TR8  H071  C07  C08   109.50  3.000
 TR8  H072  C07  O06   109.24  3.000
 TR8  H071  C07  O06   110.10  3.000
 TR8  C08   C07  O06   110.52  3.000
 TR8  C11   C08  C10   111.03  3.000
 TR8  C11   C08  C09   110.97  3.000
 TR8  C10   C08  C09   109.36  3.000
 TR8  C11   C08  C07   109.80  3.000
 TR8  C10   C08  C07   110.65  3.000
 TR8  C09   C08  C07   104.86  3.000
 TR8  H093  C09  H092  107.77  3.000
 TR8  H093  C09  H091  107.70  3.000
 TR8  H092  C09  H091  107.13  3.000
 TR8  H093  C09  C08   111.60  3.000
 TR8  H092  C09  C08   111.68  3.000
 TR8  H091  C09  C08   110.76  3.000
 TR8  H103  C10  H102  107.23  3.000
 TR8  H103  C10  H101  107.93  3.000
 TR8  H102  C10  H101  107.48  3.000
 TR8  H103  C10  C08   111.19  3.000
 TR8  H102  C10  C08   110.87  3.000
 TR8  H101  C10  C08   111.94  3.000
 TR8  H112  C11  H111  105.95  3.000
 TR8  H112  C11  C12   108.07  3.000
 TR8  H111  C11  C12   109.62  3.000
 TR8  H112  C11  C08   108.50  3.000
 TR8  H111  C11  C08   108.57  3.000
 TR8  C12   C11  C08   115.69  3.000
 TR8  H122  C12  H121  106.02  3.000
 TR8  H122  C12  C13   109.31  3.000
 TR8  H121  C12  C13   107.95  3.000
 TR8  H122  C12  C11   110.76  3.000
 TR8  H121  C12  C11   109.36  3.000
 TR8  C13   C12  C11   113.17  3.000
 TR8  H132  C13  H131  105.85  3.000
 TR8  H132  C13  C14   108.11  3.000
 TR8  H131  C13  C14   110.33  3.000
 TR8  H132  C13  C12   109.45  3.000
 TR8  H131  C13  C12   108.79  3.000
 TR8  C14   C13  C12   113.99  3.000
 TR8  H142  C14  H141  106.32  3.000
 TR8  H142  C14  C15   109.59  3.000
 TR8  H141  C14  C15   110.01  3.000
 TR8  H142  C14  C13   109.54  3.000
 TR8  H141  C14  C13   109.14  3.000
 TR8  C15   C14  C13   112.07  3.000
 TR8  C40   C15  C16   115.76  3.000
 TR8  C40   C15  C14   124.45  3.000
 TR8  C16   C15  C14   119.48  3.000
 TR8  H49   C16  C37   107.60  3.000
 TR8  H49   C16  C17   107.84  3.000
 TR8  C37   C16  C17   102.31  3.000
 TR8  H49   C16  C15   107.65  3.000
 TR8  C37   C16  C15   111.07  3.000
 TR8  C17   C16  C15   119.77  3.000
 TR8  H50   C17  H17   108.02  3.000
 TR8  H50   C17  N18   111.73  3.000
 TR8  H17   C17  N18   110.95  3.000
 TR8  H50   C17  C16   112.74  3.000
 TR8  H17   C17  C16   111.63  3.000
 TR8  N18   C17  C16   101.74  3.000
 TR8  C36   N18  C19   122.82  3.000
 TR8  C36   N18  C17   112.97  3.000
 TR8  C19   N18  C17   123.29  3.000
 TR8  O35   C19  O20   124.57  3.000
 TR8  O35   C19  N18   125.75  3.000
 TR8  O20   C19  N18   109.69  3.000
 TR8  C21   O20  C19   121.09  3.000
 TR8  H21   C21  C23   111.36  3.000
 TR8  H21   C21  C22   111.37  3.000
 TR8  C23   C21  C22   104.40  3.000
 TR8  H21   C21  O20   110.49  3.000
 TR8  C23   C21  O20   112.81  3.000
 TR8  C22   C21  O20   106.15  3.000
 TR8  H222  C22  H221  107.91  3.000
 TR8  H222  C22  C21   111.65  3.000
 TR8  H221  C22  C21   108.90  3.000
 TR8  H222  C22  N01   111.98  3.000
 TR8  H221  C22  N01   111.64  3.000
 TR8  C21   C22  N01   104.75  3.000
 TR8  H232  C23  H231  107.81  3.000
 TR8  H232  C23  C24   112.99  3.000
 TR8  H231  C23  C24   109.17  3.000
 TR8  H232  C23  C21   113.30  3.000
 TR8  H231  C23  C21   109.25  3.000
 TR8  C24   C23  C21   104.23  3.000
 TR8  H24   C24  C25   111.25  3.000
 TR8  H24   C24  C23   110.83  3.000
 TR8  C25   C24  C23   111.63  3.000
 TR8  H24   C24  N01   110.32  3.000
 TR8  C25   C24  N01   109.33  3.000
 TR8  C23   C24  N01   103.19  3.000
 TR8  O34   C25  N26   125.12  3.000
 TR8  O34   C25  C24   119.38  3.000
 TR8  N26   C25  C24   115.49  3.000
 TR8  H26   N26  C27   115.93  3.000
 TR8  H26   N26  C25   117.61  3.000
 TR8  C27   N26  C25   125.76  3.000
 TR8  H27   C27  C31   107.33  3.000
 TR8  H27   C27  B28   109.07  3.000
 TR8  C31   C27  B28   117.25  3.000
 TR8  H27   C27  N26   105.85  3.000
 TR8  C31   C27  N26   109.91  3.000
 TR8  B28   C27  N26   106.87  3.000
 TR8  OXT   B28  O30   103.91  3.000
 TR8  OXT   B28  O29   112.68  3.000
 TR8  O30   B28  O29   112.29  3.000
 TR8  OXT   B28  C27   110.11  3.000
 TR8  O30   B28  C27   113.18  3.000
 TR8  O29   B28  C27   104.88  3.000
 TR8  H29   O29  B28   109.21  3.000
 TR8  H30   O30  B28   109.47  3.000
 TR8  H312  C31  H311  106.49  3.000
 TR8  H312  C31  C32   107.50  3.000
 TR8  H311  C31  C32   109.70  3.000
 TR8  H312  C31  C27   109.71  3.000
 TR8  H311  C31  C27   110.63  3.000
 TR8  C32   C31  C27   112.58  3.000
 TR8  H322  C32  H321  106.27  3.000
 TR8  H322  C32  O33   111.05  3.000
 TR8  H321  C32  O33   111.14  3.000
 TR8  H322  C32  C31   110.64  3.000
 TR8  H321  C32  C31   108.61  3.000
 TR8  O33   C32  C31   109.09  3.000
 TR8  H33   O33  C32   108.04  3.000
 TR8  H51   C36  H36   108.20  3.000
 TR8  H51   C36  C37   111.78  3.000
 TR8  H36   C36  C37   113.16  3.000
 TR8  H51   C36  N18   111.35  3.000
 TR8  H36   C36  N18   111.14  3.000
 TR8  C37   C36  N18   101.15  3.000
 TR8  H52   C37  C38   107.64  3.000
 TR8  H52   C37  C36   107.15  3.000
 TR8  C38   C37  C36   121.73  3.000
 TR8  H52   C37  C16   107.68  3.000
 TR8  C38   C37  C16   109.79  3.000
 TR8  C36   C37  C16   102.11  3.000
 TR8  H38   C38  C39   121.68  3.000
 TR8  H38   C38  C37   121.36  3.000
 TR8  C39   C38  C37   116.76  3.000
 TR8  H39   C39  C40   118.21  3.000
 TR8  H39   C39  C38   120.51  3.000
 TR8  C40   C39  C38   121.27  3.000
 TR8  H40   C40  C39   118.29  3.000
 TR8  H40   C40  C15   120.28  3.000
 TR8  C39   C40  C15   121.39  3.000
 TR8  C45   C42  C44   108.25  3.000
 TR8  C45   C42  C43   110.50  3.000
 TR8  C44   C42  C43   107.51  3.000
 TR8  C45   C42  C03   113.55  3.000
 TR8  C44   C42  C03   107.16  3.000
 TR8  C43   C42  C03   109.64  3.000
 TR8  H433  C43  H432  107.77  3.000
 TR8  H433  C43  H431  108.04  3.000
 TR8  H432  C43  H431  107.10  3.000
 TR8  H433  C43  C42   112.68  3.000
 TR8  H432  C43  C42   109.66  3.000
 TR8  H431  C43  C42   111.37  3.000
 TR8  H443  C44  H442  107.62  3.000
 TR8  H443  C44  H441  108.01  3.000
 TR8  H442  C44  H441  107.41  3.000
 TR8  H443  C44  C42   111.70  3.000
 TR8  H442  C44  C42   109.93  3.000
 TR8  H441  C44  C42   111.98  3.000
 TR8  H453  C45  H452  106.98  3.000
 TR8  H453  C45  H451  108.32  3.000
 TR8  H452  C45  H451  108.05  3.000
 TR8  H453  C45  C42   111.59  3.000
 TR8  H452  C45  C42   109.50  3.000
 TR8  H451  C45  C42   112.20  3.000
 TR8  HXT   OXT  B28   109.77  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
 TR8  CONST_01  C22   N01  C02  C03     0.00   0.0  0
 TR8  CONST_02  C24   N01  C02  C03   180.00   0.0  0
 TR8  CONST_03  O46   C02  N01  C22   180.00   0.0  0
 TR8  CONST_04  O46   C02  N01  C24     0.00   0.0  0
 TR8  CONST_05  C27   N26  C25  C24   180.00   0.0  0
 TR8  CONST_06  H26   N26  C25  C24     0.00   0.0  0
 TR8  CONST_07  O34   C25  N26  C27     0.00   0.0  0
 TR8  Var_01    C21   C22  N01  C02   168.72  30.0  1
 TR8  Var_02    O06   C05  N04  C03  -174.97  30.0  1
 TR8  Var_03    C08   C07  O06  C05  -173.80  30.0  1
 TR8  Var_04    C11   C08  C07  O06    64.96  30.0  1
 TR8  Var_05    C12   C11  C08  C07   169.55  30.0  1
 TR8  Var_06    C13   C12  C11  C08   179.98  30.0  1
 TR8  Var_07    C14   C13  C12  C11   -76.32  30.0  1
 TR8  Var_08    C15   C14  C13  C12   167.81  30.0  1
 TR8  Var_09    C16   C15  C14  C13   -67.09  30.0  1
 TR8  Var_10    C39   C40  C15  C14  -175.30  30.0  2
 TR8  Var_11    C38   C39  C40  C15   -17.93  30.0  1
 TR8  Var_12    C19   N18  C17  C16  -179.31  30.0  1
 TR8  Var_13    O20   C19  N18  C17     4.11  30.0  1
 TR8  Var_14    C37   C36  N18  C17    15.90  30.0  1
 TR8  Var_15    C40   C39  C38  C37    -2.78  30.0  1
 TR8  Var_16    H091  C09  C08  C07    57.85  30.0  3
 TR8  Var_17    H101  C10  C08  C07    67.70  30.0  3
 TR8  Var_18    H431  C43  C42  C03    53.03  30.0  3
 TR8  Var_19    H441  C44  C42  C03    64.55  30.0  3
 TR8  Var_20    H451  C45  C42  C03    59.25  30.0  3
 TR8  Var_21    O33   C32  C31  C27  -179.94  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
 TR8  chir_01  C03  C02  N04  C42  negativ
 TR8  chir_02  C16  C15  C17  C37  positiv
 TR8  chir_03  C21  O20  C22  C23  negativ
 TR8  chir_04  C24  N01  C25  C23  positiv
 TR8  chir_05  C27  N26  C31  B28  positiv
 TR8  chir_06  C37  C16  C36  C38  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
 TR8  plan-1  N01  0.020
 TR8  plan-1  C02  0.020
 TR8  plan-1  C03  0.020
 TR8  plan-1  C22  0.020
 TR8  plan-1  C24  0.020
 TR8  plan-1  O46  0.020
 TR8  plan-2  C24  0.020
 TR8  plan-2  C25  0.020
 TR8  plan-2  N26  0.020
 TR8  plan-2  C27  0.020
 TR8  plan-2  O34  0.020
 TR8  plan-2  H26  0.020
 TR8  plan-3  N04  0.020
 TR8  plan-3  C05  0.020
 TR8  plan-3  O06  0.020
 TR8  plan-3  O41  0.020
 TR8  plan-4  N18  0.020
 TR8  plan-4  C19  0.020
 TR8  plan-4  O20  0.020
 TR8  plan-4  O35  0.020

