# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Tue Aug  3 18:44:37 2021
#   Inital geometry file: a 213 line input string
#   Ligand name: N-{6-[(4-fluorobenzoyl)amino]hexanoyl}-L-gamma-glutamyl-5-{[(S)-{[(1S)-1,3-dicarboxypropyl]amino}(hydroxy)phosphoryl]oxy}-L-norvaline
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: OC(=O)CC[C@H](N[P](O)(=O)OCCC[C@H](NC(=O)CC[C@H](NC(=O)CCCCCNC(=O)c1ccc(F)cc1)C(O)=O)C(O)=O)C(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
 T57  T57  N-{6-[(4-fluorobenzoyl)amino]hexanoyl}-L-gamma-glutamyl-5-{[(S)-{[(1S)-1,3-dicarboxypropyl]amino}(hydroxy)phosphoryl]oxy}-L-norvaline  ligand  88  48  .  2022-11-17  2022-11-17
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as GRAND
;

data_comp_T57
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
 T57  OAA  O  OH1   0  -0.595  18.1203  47.4251  37.5872
 T57  CBJ  C  C     0   0.559  17.8228  46.1551  37.8407
 T57  OAI  O  O     0  -0.442  17.1331  45.4825  37.1159
 T57  CAZ  C  CH2   0  -0.589  18.4535  45.6827  39.1221
 T57  CBC  C  CH2   0  -0.489  18.1376  44.2242  39.4214
 T57  CBU  C  CH1   0  -0.158  18.5868  43.7448  40.8069
 T57  CBM  C  C     0   0.544  20.0997  43.8385  40.9145
 T57  OAL  O  OH1   0  -0.576  20.5342  44.9811  41.4194
 T57  OAD  O  O     0  -0.444  20.8273  42.9683  40.5052
 T57  NBH  N  NH1   0  -0.799  17.9019  44.4951  41.8395
 T57  PBV  P  P     0   1.441  18.0475  44.0630  43.4255
 T57  OAM  O  O     0  -0.714  19.2478  43.2236  43.6532
 T57  OAH  O  OH1   0  -0.730  16.6454  43.3877  43.8075
 T57  OBI  O  O2    0  -0.589  17.9391  45.4220  44.2661
 T57  CAX  C  CH2   0  -0.177  18.8680  46.4988  44.0801
 T57  CAV  C  CH2   0  -0.486  20.1719  46.2684  44.8221
 T57  CB   C  CH2   0  -0.501  21.1953  47.3702  44.5686
 T57  CA   C  CH1   0  -0.148  20.7836  48.7866  44.9927
 T57  C    C  C     0   0.538  20.5054  48.8222  46.4882
 T57  OXT  O  OH1   0  -0.586  19.2151  48.6903  46.7565
 T57  O    O  O     0  -0.435  21.3636  48.9070  47.3275
 T57  N    N  NH1   0  -0.652  21.8555  49.6918  44.6715
 T57  CBO  C  C     0   0.580  21.7578  51.0074  44.9235
 T57  OAF  O  O     0  -0.498  20.7435  51.4941  45.4046
 T57  CBA  C  CH2   0  -0.577  22.9801  51.8310  44.5969
 T57  CBD  C  CH2   0  -0.451  22.6202  53.1260  43.8786
 T57  CBT  C  CH1   0  -0.204  23.8696  53.9458  43.5481
 T57  CBL  C  C     0   0.555  23.5087  55.1255  42.6536
 T57  OAK  O  OH1   0  -0.576  23.9632  56.2837  43.0957
 T57  OAC  O  O     0  -0.445  22.8813  54.9952  41.6320
 T57  NBG  N  NH1   0  -0.623  24.5694  54.3191  44.7444
 T57  CBN  C  C     0   0.529  25.9122  54.4494  44.8119
 T57  OAE  O  O     0  -0.487  26.6388  54.2346  43.8535
 T57  CAY  C  CH2   0  -0.578  26.4382  54.8435  46.1743
 T57  CAU  C  CH2   0  -0.444  26.1408  53.7944  47.2516
 T57  CAS  C  CH2   0  -0.446  26.6017  52.3830  46.9015
 T57  CAT  C  CH2   0  -0.430  28.1009  52.2556  46.6674
 T57  CAW  C  CH2   0  -0.277  28.4934  50.8096  46.3836
 T57  NBE  N  NH1   0  -0.650  29.9095  50.6326  46.1444
 T57  CBP  C  C     0   0.533  30.8053  50.5021  47.1337
 T57  OAG  O  O     0  -0.493  30.4875  50.4592  48.3160
 T57  CBR  C  CR6   0  -0.043  32.2388  50.3844  46.7226
 T57  CAQ  C  CR16  0  -0.275  32.7314  50.9030  45.5265
 T57  CAO  C  CR16  0  -0.397  34.0732  50.7858  45.1985
 T57  CBQ  C  CR6   0   0.531  34.9144  50.1383  46.0824
 T57  FAN  F  F     0  -0.309  36.2112  50.0146  45.7704
 T57  CAP  C  CR16  0  -0.398  34.4633  49.6192  47.2815
 T57  CAR  C  CR16  0  -0.252  33.1223  49.7559  47.5980
 T57  H1   H  HOH1  0   0.480  17.7050  47.7037  36.7573
 T57  H2   H  HCH2  0   0.290  19.5304  45.8516  39.0405
 T57  H3   H  HCH2  0   0.286  18.1162  46.3405  39.9289
 T57  H4   H  HCH2  0   0.272  17.0612  44.0518  39.3570
 T57  H5   H  HCH2  0   0.271  18.5960  43.5764  38.6732
 T57  H6   H  HCH1  0   0.293  18.3498  42.6771  40.8549
 T57  H7   H  HOH1  0   0.482  21.5033  44.9888  41.4218
 T57  H8   H  HNH1  0   0.412  17.0651  44.9813  41.5478
 T57  H9   H  HOH1  0   0.496  16.6170  42.9961  44.6911
 T57  H10  H  HCH2  0   0.244  18.3517  47.3819  44.4545
 T57  H11  H  HCH2  0   0.237  19.0536  46.6523  43.0140
 T57  H12  H  HCH2  0   0.262  20.6177  45.3314  44.4863
 T57  H13  H  HCH2  0   0.242  19.9771  46.1490  45.8907
 T57  H14  H  HCH2  0   0.265  22.1252  47.1099  45.0804
 T57  H15  H  HCH2  0   0.264  21.4256  47.4064  43.5002
 T57  H16  H  HCH1  0   0.284  19.8801  49.0867  44.4548
 T57  H17  H  HOH1  0   0.484  19.0736  48.6482  47.7149
 T57  H18  H  HNH1  0   0.410  22.7160  49.3150  44.3074
 T57  H19  H  HCH2  0   0.262  23.6894  51.2543  43.9993
 T57  H20  H  HCH2  0   0.277  23.4783  52.0513  45.5451
 T57  H21  H  HCH2  0   0.258  21.9379  53.7210  44.4905
 T57  H22  H  HCH2  0   0.268  22.1000  52.8964  42.9485
 T57  H23  H  HCH1  0   0.301  24.5380  53.3215  42.9470
 T57  H24  H  HOH1  0   0.485  23.7247  56.9888  42.4743
 T57  H25  H  HNH1  0   0.405  24.0190  54.6097  45.5384
 T57  H26  H  HCH2  0   0.260  27.5113  55.0091  46.0848
 T57  H27  H  HCH2  0   0.274  25.9919  55.7970  46.4704
 T57  H28  H  HCH2  0   0.242  26.6219  54.1164  48.1782
 T57  H29  H  HCH2  0   0.234  25.0684  53.7762  47.4627
 T57  H30  H  HCH2  0   0.235  26.3069  51.7142  47.7157
 T57  H31  H  HCH2  0   0.220  26.0622  52.0263  46.0169
 T57  H32  H  HCH2  0   0.226  28.4116  52.8782  45.8245
 T57  H33  H  HCH2  0   0.227  28.6452  52.6147  47.5458
 T57  H34  H  HCH2  0   0.238  28.1876  50.1702  47.2136
 T57  H35  H  HCH2  0   0.248  27.9673  50.4513  45.4979
 T57  H36  H  HNH1  0   0.408  30.2174  50.5982  45.1875
 T57  H37  H  HCR6  0   0.269  32.0843  51.4310  44.8377
 T57  H38  H  HCR6  0   0.288  34.4563  51.1983  44.2748
 T57  H39  H  HCR6  0   0.286  35.1459  49.1206  47.9568
 T57  H40  H  HCR6  0   0.271  32.7599  49.3597  48.5366

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
 T57  OAD  CBM  double    1.206  0.020  1.206
 T57  OAI  CBJ  double    1.206  0.020  1.206
 T57  OAC  CBL  double    1.206  0.020  1.206
 T57  CBJ  OAA  single    1.329  0.020  1.329
 T57  CBJ  CAZ  single    1.504  0.020  1.504
 T57  CBM  OAL  single    1.323  0.020  1.323
 T57  CBM  CBU  single    1.520  0.020  1.520
 T57  CBL  OAK  single    1.320  0.020  1.320
 T57  CBL  CBT  single    1.524  0.020  1.524
 T57  CAZ  CBC  single    1.522  0.020  1.522
 T57  CBC  CBU  single    1.533  0.020  1.533
 T57  CBU  NBH  single    1.449  0.020  1.449
 T57  CBT  CBD  single    1.530  0.020  1.530
 T57  CBT  NBG  single    1.435  0.020  1.435
 T57  CBD  CBA  single    1.524  0.020  1.524
 T57  OAM  PBV  double    1.482  0.020  1.482
 T57  CB   CAV  single    1.525  0.020  1.525
 T57  CB   CA   single    1.535  0.020  1.535
 T57  NBH  PBV  single    1.650  0.020  1.650
 T57  OAE  CBN  double    1.222  0.020  1.222
 T57  CAV  CAX  single    1.518  0.020  1.518
 T57  CAX  OBI  single    1.434  0.020  1.434
 T57  NBG  CBN  single    1.351  0.020  1.351
 T57  N    CA   single    1.439  0.020  1.439
 T57  N    CBO  single    1.343  0.020  1.343
 T57  CBA  CBO  single    1.510  0.020  1.510
 T57  CBN  CAY  single    1.513  0.020  1.513
 T57  PBV  OBI  single    1.602  0.020  1.602
 T57  PBV  OAH  single    1.602  0.020  1.602
 T57  CA   C    single    1.522  0.020  1.522
 T57  CBO  OAF  double    1.224  0.020  1.224
 T57  CAY  CAU  single    1.533  0.020  1.533
 T57  C    O    double    1.203  0.020  1.203
 T57  C    OXT  single    1.325  0.020  1.325
 T57  CAU  CAS  single    1.525  0.020  1.525
 T57  CAS  CAT  single    1.523  0.020  1.523
 T57  CAT  CAW  single    1.525  0.020  1.525
 T57  CAW  NBE  single    1.447  0.020  1.447
 T57  NBE  CBP  single    1.341  0.020  1.341
 T57  CAQ  CAO  aromatic  1.386  0.020  1.386
 T57  CAQ  CBR  aromatic  1.394  0.020  1.394
 T57  CAO  CBQ  aromatic  1.381  0.020  1.381
 T57  CBP  CBR  single    1.496  0.020  1.496
 T57  CBP  OAG  double    1.225  0.020  1.225
 T57  CBR  CAR  aromatic  1.394  0.020  1.394
 T57  CBQ  FAN  single    1.339  0.020  1.339
 T57  CBQ  CAP  aromatic  1.382  0.020  1.382
 T57  CAR  CAP  aromatic  1.385  0.020  1.385
 T57  OAA  H1   single    0.850  0.020  0.980
 T57  CAZ  H2   single    0.970  0.020  1.090
 T57  CAZ  H3   single    0.970  0.020  1.090
 T57  CBC  H4   single    0.970  0.020  1.090
 T57  CBC  H5   single    0.970  0.020  1.090
 T57  CBU  H6   single    0.970  0.020  1.090
 T57  OAL  H7   single    0.850  0.020  0.980
 T57  NBH  H8   single    0.890  0.020  1.040
 T57  OAH  H9   single    0.850  0.020  0.980
 T57  CAX  H10  single    0.970  0.020  1.090
 T57  CAX  H11  single    0.970  0.020  1.090
 T57  CAV  H12  single    0.970  0.020  1.090
 T57  CAV  H13  single    0.970  0.020  1.090
 T57  CB   H14  single    0.970  0.020  1.090
 T57  CB   H15  single    0.970  0.020  1.090
 T57  CA   H16  single    0.970  0.020  1.090
 T57  OXT  H17  single    0.850  0.020  0.980
 T57  N    H18  single    0.860  0.020  1.020
 T57  CBA  H19  single    0.970  0.020  1.090
 T57  CBA  H20  single    0.970  0.020  1.090
 T57  CBD  H21  single    0.970  0.020  1.090
 T57  CBD  H22  single    0.970  0.020  1.090
 T57  CBT  H23  single    0.970  0.020  1.090
 T57  OAK  H24  single    0.850  0.020  0.980
 T57  NBG  H25  single    0.860  0.020  1.020
 T57  CAY  H26  single    0.970  0.020  1.090
 T57  CAY  H27  single    0.970  0.020  1.090
 T57  CAU  H28  single    0.970  0.020  1.090
 T57  CAU  H29  single    0.970  0.020  1.090
 T57  CAS  H30  single    0.970  0.020  1.090
 T57  CAS  H31  single    0.970  0.020  1.090
 T57  CAT  H32  single    0.970  0.020  1.090
 T57  CAT  H33  single    0.970  0.020  1.090
 T57  CAW  H34  single    0.970  0.020  1.090
 T57  CAW  H35  single    0.970  0.020  1.090
 T57  NBE  H36  single    0.860  0.020  1.020
 T57  CAQ  H37  single    0.930  0.020  1.080
 T57  CAO  H38  single    0.930  0.020  1.080
 T57  CAP  H39  single    0.930  0.020  1.080
 T57  CAR  H40  single    0.930  0.020  1.080

loop_
_chem_comp_angle.comp_id
_chem_comp_angle.atom_id_1
_chem_comp_angle.atom_id_2
_chem_comp_angle.atom_id_3
_chem_comp_angle.value_angle
_chem_comp_angle.value_angle_esd
 T57  H1   OAA  CBJ  110.02  3.000
 T57  CAZ  CBJ  OAI  125.22  3.000
 T57  CAZ  CBJ  OAA  111.64  3.000
 T57  OAI  CBJ  OAA  123.13  3.000
 T57  H3   CAZ  H2   105.42  3.000
 T57  H3   CAZ  CBC  111.54  3.000
 T57  H2   CAZ  CBC  111.54  3.000
 T57  H3   CAZ  CBJ  108.06  3.000
 T57  H2   CAZ  CBJ  107.51  3.000
 T57  CBC  CAZ  CBJ  112.42  3.000
 T57  H5   CBC  H4   106.26  3.000
 T57  H5   CBC  CBU  108.12  3.000
 T57  H4   CBC  CBU  107.02  3.000
 T57  H5   CBC  CAZ  110.30  3.000
 T57  H4   CBC  CAZ  110.14  3.000
 T57  CBU  CBC  CAZ  114.61  3.000
 T57  H6   CBU  NBH  111.81  3.000
 T57  H6   CBU  CBM  105.82  3.000
 T57  NBH  CBU  CBM  112.85  3.000
 T57  H6   CBU  CBC  106.33  3.000
 T57  NBH  CBU  CBC  110.10  3.000
 T57  CBM  CBU  CBC  109.66  3.000
 T57  OAD  CBM  OAL  123.70  3.000
 T57  OAL  CBM  CBU  114.04  3.000
 T57  OAD  CBM  CBU  122.15  3.000
 T57  H7   OAL  CBM  109.65  3.000
 T57  H8   NBH  PBV  118.44  3.000
 T57  H8   NBH  CBU  115.78  3.000
 T57  PBV  NBH  CBU  120.51  3.000
 T57  OBI  PBV  OAH   99.98  3.000
 T57  OAH  PBV  OAM  115.68  3.000
 T57  OBI  PBV  OAM  117.04  3.000
 T57  OAH  PBV  NBH  105.20  3.000
 T57  OBI  PBV  NBH  106.04  3.000
 T57  OAM  PBV  NBH  111.55  3.000
 T57  H9   OAH  PBV  114.47  3.000
 T57  CAX  OBI  PBV  121.67  3.000
 T57  H11  CAX  H10  107.57  3.000
 T57  H11  CAX  CAV  110.63  3.000
 T57  H10  CAX  CAV  111.23  3.000
 T57  H11  CAX  OBI  110.00  3.000
 T57  H10  CAX  OBI  104.90  3.000
 T57  CAV  CAX  OBI  112.27  3.000
 T57  H13  CAV  H12  106.26  3.000
 T57  H13  CAV  CB   111.17  3.000
 T57  H12  CAV  CB   107.18  3.000
 T57  H13  CAV  CAX  109.97  3.000
 T57  H12  CAV  CAX  109.33  3.000
 T57  CB   CAV  CAX  112.68  3.000
 T57  H15  CB   H14  106.63  3.000
 T57  H15  CB   CA   107.21  3.000
 T57  H14  CB   CA   108.58  3.000
 T57  H15  CB   CAV  109.13  3.000
 T57  H14  CB   CAV  108.72  3.000
 T57  CA   CB   CAV  116.16  3.000
 T57  H16  CA   N    109.45  3.000
 T57  H16  CA   C    109.02  3.000
 T57  N    CA   C    109.92  3.000
 T57  H16  CA   CB   109.82  3.000
 T57  C    CA   CB   110.01  3.000
 T57  N    CA   CB   108.60  3.000
 T57  O    C    OXT  124.09  3.000
 T57  OXT  C    CA   112.01  3.000
 T57  O    C    CA   123.83  3.000
 T57  H17  OXT  C    110.28  3.000
 T57  H18  N    CBO  119.75  3.000
 T57  H18  N    CA   118.78  3.000
 T57  CBO  N    CA   121.34  3.000
 T57  CBA  CBO  OAF  122.64  3.000
 T57  OAF  CBO  N    121.57  3.000
 T57  CBA  CBO  N    115.78  3.000
 T57  H20  CBA  H19  106.55  3.000
 T57  H20  CBA  CBD  110.18  3.000
 T57  H19  CBA  CBD  110.13  3.000
 T57  H20  CBA  CBO  106.93  3.000
 T57  H19  CBA  CBO  110.87  3.000
 T57  CBD  CBA  CBO  111.99  3.000
 T57  H22  CBD  H21  107.13  3.000
 T57  H22  CBD  CBT  108.55  3.000
 T57  H21  CBD  CBT  109.82  3.000
 T57  H22  CBD  CBA  109.62  3.000
 T57  H21  CBD  CBA  110.26  3.000
 T57  CBT  CBD  CBA  111.36  3.000
 T57  H23  CBT  NBG  107.96  3.000
 T57  H23  CBT  CBL  105.30  3.000
 T57  NBG  CBT  CBL  113.78  3.000
 T57  H23  CBT  CBD  108.16  3.000
 T57  NBG  CBT  CBD  110.94  3.000
 T57  CBL  CBT  CBD  110.38  3.000
 T57  OAC  CBL  OAK  123.88  3.000
 T57  OAK  CBL  CBT  113.64  3.000
 T57  OAC  CBL  CBT  122.47  3.000
 T57  H24  OAK  CBL  109.79  3.000
 T57  H25  NBG  CBN  118.38  3.000
 T57  H25  NBG  CBT  117.70  3.000
 T57  CBN  NBG  CBT  123.47  3.000
 T57  CAY  CBN  OAE  123.06  3.000
 T57  CAY  CBN  NBG  114.57  3.000
 T57  OAE  CBN  NBG  122.35  3.000
 T57  H27  CAY  H26  106.96  3.000
 T57  H27  CAY  CAU  109.10  3.000
 T57  H26  CAY  CAU  110.67  3.000
 T57  H27  CAY  CBN  109.21  3.000
 T57  H26  CAY  CBN  107.95  3.000
 T57  CAU  CAY  CBN  112.78  3.000
 T57  H29  CAU  H28  105.85  3.000
 T57  H29  CAU  CAS  108.98  3.000
 T57  H28  CAU  CAS  109.52  3.000
 T57  H29  CAU  CAY  109.73  3.000
 T57  H28  CAU  CAY  107.99  3.000
 T57  CAS  CAU  CAY  114.41  3.000
 T57  H31  CAS  H30  105.61  3.000
 T57  H31  CAS  CAT  109.47  3.000
 T57  H30  CAS  CAT  109.18  3.000
 T57  H31  CAS  CAU  109.74  3.000
 T57  H30  CAS  CAU  108.27  3.000
 T57  CAT  CAS  CAU  114.22  3.000
 T57  H33  CAT  H32  106.91  3.000
 T57  H33  CAT  CAW  109.43  3.000
 T57  H32  CAT  CAW  108.87  3.000
 T57  H33  CAT  CAS  109.81  3.000
 T57  H32  CAT  CAS  110.54  3.000
 T57  CAW  CAT  CAS  111.18  3.000
 T57  H35  CAW  H34  106.86  3.000
 T57  H35  CAW  NBE  107.31  3.000
 T57  H34  CAW  NBE  109.16  3.000
 T57  H35  CAW  CAT  109.79  3.000
 T57  H34  CAW  CAT  109.99  3.000
 T57  NBE  CAW  CAT  113.49  3.000
 T57  H36  NBE  CBP  119.60  3.000
 T57  H36  NBE  CAW  117.45  3.000
 T57  CBP  NBE  CAW  122.94  3.000
 T57  CBR  CBP  OAG  120.74  3.000
 T57  OAG  CBP  NBE  122.82  3.000
 T57  CBR  CBP  NBE  116.43  3.000
 T57  CAR  CBR  CAQ  118.87  3.000
 T57  CAR  CBR  CBP  118.06  3.000
 T57  CAQ  CBR  CBP  123.05  3.000
 T57  H37  CAQ  CAO  117.99  3.000
 T57  H37  CAQ  CBR  121.08  3.000
 T57  CAO  CAQ  CBR  120.91  3.000
 T57  H38  CAO  CBQ  120.63  3.000
 T57  H38  CAO  CAQ  120.84  3.000
 T57  CBQ  CAO  CAQ  118.53  3.000
 T57  CAP  CBQ  FAN  118.90  3.000
 T57  CAP  CBQ  CAO  122.16  3.000
 T57  FAN  CBQ  CAO  118.93  3.000
 T57  H39  CAP  CAR  120.92  3.000
 T57  H39  CAP  CBQ  120.57  3.000
 T57  CAR  CAP  CBQ  118.51  3.000
 T57  H40  CAR  CAP  119.13  3.000
 T57  H40  CAR  CBR  119.87  3.000
 T57  CAP  CAR  CBR  121.00  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
 T57  CONST_01  CBQ  CAO  CAQ  CBR     0.00   0.0  0
 T57  CONST_02  CBQ  CAP  CAR  CBR     0.00   0.0  0
 T57  CONST_03  CAP  CBQ  CAO  CAQ     0.00   0.0  0
 T57  CONST_04  CAP  CAR  CBR  CAQ     0.00   0.0  0
 T57  CONST_05  CAR  CBR  CAQ  CAO     0.00   0.0  0
 T57  CONST_06  CAR  CAP  CBQ  CAO     0.00   0.0  0
 T57  CONST_07  CAO  CAQ  CBR  CBP   180.00   0.0  0
 T57  CONST_08  CAP  CAR  CBR  CBP   180.00   0.0  0
 T57  CONST_09  FAN  CBQ  CAO  CAQ   180.00   0.0  0
 T57  CONST_10  CAR  CAP  CBQ  FAN   180.00   0.0  0
 T57  CONST_11  H38  CAO  CAQ  CBR   180.00   0.0  0
 T57  CONST_12  H39  CAP  CAR  CBR   180.00   0.0  0
 T57  CONST_13  H40  CAR  CBR  CAQ   180.00   0.0  0
 T57  CONST_14  H37  CAQ  CAO  CBQ   180.00   0.0  0
 T57  CONST_15  CBR  CBP  NBE  CAW   180.00   0.0  0
 T57  CONST_16  H36  NBE  CBP  CBR     0.00   0.0  0
 T57  CONST_17  CBA  CBO  N    CA    180.00   0.0  0
 T57  CONST_18  OAF  CBO  N    CA      0.00   0.0  0
 T57  CONST_19  OAE  CBN  NBG  CBT     0.00   0.0  0
 T57  CONST_20  CAY  CBN  NBG  CBT   180.00   0.0  0
 T57  CONST_21  OAG  CBP  NBE  CAW     0.00   0.0  0
 T57  CONST_22  H18  N    CBO  OAF   180.00   0.0  0
 T57  CONST_23  H25  NBG  CBN  OAE   180.00   0.0  0
 T57  CONST_24  H1   OAA  CBJ  OAI     0.00   0.0  0
 T57  CONST_25  H7   OAL  CBM  CBU   180.00   0.0  0
 T57  CONST_26  H17  OXT  C    CA    180.00   0.0  0
 T57  CONST_27  H24  OAK  CBL  CBT   180.00   0.0  0
 T57  Var_01    CAQ  CBR  CBP  NBE    25.78  30.0  2
 T57  Var_02    CBC  CAZ  CBJ  OAA  -179.32  30.0  3
 T57  Var_03    CBU  CBC  CAZ  CBJ  -171.80  30.0  3
 T57  Var_04    OAM  PBV  NBH  CBU    19.95  30.0  3
 T57  Var_05    CAV  CAX  OBI  PBV   -80.54  30.0  1
 T57  Var_06    CB   CAV  CAX  OBI   176.82  30.0  1
 T57  Var_07    CA   CB   CAV  CAX    60.69  30.0  1
 T57  Var_08    CBD  CBA  CBO  N     135.77  30.0  1
 T57  Var_09    CBT  CBD  CBA  CBO  -179.70  30.0  2
 T57  Var_10    CAU  CAY  CBN  NBG    62.69  30.0  3
 T57  Var_11    CAS  CAU  CAY  CBN    53.22  30.0  3
 T57  Var_12    CAT  CAS  CAU  CAY    60.30  30.0  3
 T57  Var_13    CAW  CAT  CAS  CAU   177.51  30.0  3
 T57  Var_14    NBE  CAW  CAT  CAS   179.62  30.0  3
 T57  Var_15    CBP  NBE  CAW  CAT    83.30  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
 T57  chir_01  CBU  CBM  CBC  NBH  positiv
 T57  chir_03  CA   CB   N    C    positiv
 T57  chir_04  CBT  NBG  CBL  CBD  positiv
 T57  chir_05  PBV  NBH  OBI  OAH  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
 T57  plan-1  CBP  0.020
 T57  plan-1  CBR  0.020
 T57  plan-1  CAQ  0.020
 T57  plan-1  CAO  0.020
 T57  plan-1  CBQ  0.020
 T57  plan-1  FAN  0.020
 T57  plan-1  CAP  0.020
 T57  plan-1  CAR  0.020
 T57  plan-1  H37  0.020
 T57  plan-1  H38  0.020
 T57  plan-1  H39  0.020
 T57  plan-1  H40  0.020
 T57  plan-2  CA   0.020
 T57  plan-2  C    0.020
 T57  plan-2  OXT  0.020
 T57  plan-2  O    0.020
 T57  plan-2  H17  0.020
 T57  plan-3  CBT  0.020
 T57  plan-3  CBL  0.020
 T57  plan-3  OAK  0.020
 T57  plan-3  OAC  0.020
 T57  plan-3  H24  0.020
 T57  plan-4  CA   0.020
 T57  plan-4  N    0.020
 T57  plan-4  CBO  0.020
 T57  plan-4  OAF  0.020
 T57  plan-4  CBA  0.020
 T57  plan-4  H18  0.020
 T57  plan-5  CBT  0.020
 T57  plan-5  NBG  0.020
 T57  plan-5  CBN  0.020
 T57  plan-5  OAE  0.020
 T57  plan-5  CAY  0.020
 T57  plan-5  H25  0.020
 T57  plan-6  CAW  0.020
 T57  plan-6  NBE  0.020
 T57  plan-6  CBP  0.020
 T57  plan-6  OAG  0.020
 T57  plan-6  CBR  0.020
 T57  plan-6  H36  0.020
 T57  plan-7  OAA  0.020
 T57  plan-7  CBJ  0.020
 T57  plan-7  OAI  0.020
 T57  plan-7  CAZ  0.020
 T57  plan-7  H1   0.020
 T57  plan-8  CBU  0.020
 T57  plan-8  CBM  0.020
 T57  plan-8  OAL  0.020
 T57  plan-8  OAD  0.020
 T57  plan-8  H7   0.020

