# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version 1.18.1-3865-
#   - file written: Mon Jun 29 10:08:51 2020
#   Inital geometry file: a 165 line input string
#   Ligand name: 5'-deoxy-2',3'-O-(1-methylethylidene)-5'-(4-{5-[(3aS,4S,6aR)-2-oxohexahydro-1H-thieno[3,4-d]imidazol-4-yl]pentyl}-1H-1,2,3-triazol-1-yl)adenosine
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CC1(C)O[C@@H]2[C@@H](Cn3cc(CCCCC[C@@H]4SC[C@@H]5NC(=O)N[C@H]45)nn3)O[C@H]([C@@H]2O1)n6cnc7c(N)ncnc67
#
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
 C77  C77  5'-deoxy-2',3'-O-(1-methylethylidene)-5'-(4-{5-[(3aS,4S,6aR)-2-oxohexahydro-1H-thieno[3,4-d]imidazol-4-yl]pentyl}-1H-1,2,3-triazol-1-yl)adenosine  ligand  74  40  .  2021-08-07  2023-02-02
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as OK (reasonable std)
;

data_comp_C77
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
 C77  N1    N  N     0  -0.474  -7.8197   3.7463   1.4349
 C77  C2    C  CR16  0   0.048  -7.6185   2.6453   2.1534
 C77  N3    N  N     0  -0.458  -6.9414   1.5595   1.8211
 C77  C4    C  CR56  0   0.498  -6.4224   1.6594   0.6004
 C77  C5    C  CR56  0  -0.012  -6.5418   2.7366  -0.2614
 C77  C6    C  CR6   0   0.463  -7.2924   3.8309   0.2082
 C77  N6    N  NH2   0  -0.815  -7.4972   4.9292  -0.5179
 C77  N7    N  N     0  -0.443  -5.8786   2.4964  -1.4369
 C77  C8    C  CR15  0   0.115  -5.3769   1.3083  -1.2880
 C77  N9    N  NR5   0  -0.536  -5.6686   0.7406  -0.0752
 C77  CAA   C  CH3   0  -0.667  -6.8352  -4.6066  -1.0730
 C77  CAB   C  CH3   0  -0.668  -4.8958  -4.9537   0.5019
 C77  OAD   O  O     0  -0.529  11.2286  -2.2312   0.0547
 C77  CAG   C  CR15  0  -0.105  -0.1406  -1.2922  -0.2026
 C77  CAH   C  CH2   0  -0.420   4.4224  -0.1475   1.1239
 C77  CAI   C  CH2   0  -0.415   3.0618   0.1602   0.5136
 C77  CAJ   C  CH2   0  -0.418   5.5519   0.6438   0.4767
 C77  CAL   C  CH2   0  -0.420   6.9267   0.2134   0.9744
 C77  CAM   C  CH2   0  -0.564   9.7974   1.9051  -1.2018
 C77  CAN   C  CH2   0  -0.320  -2.3405  -1.0195  -1.3802
 C77  NAR   N  N     0  -0.325  -0.0317   0.7856   0.4964
 C77  NAS   N  N     0  -0.097  -1.1173   0.6739  -0.1885
 C77  NAT   N  NR15  0  -0.660  11.2091   0.0170  -0.4444
 C77  NAU   N  NR15  0  -0.658   9.6842  -0.7529   0.9190
 C77  OAV   O  O2    0  -0.474  -3.8832  -0.6798   0.4378
 C77  OAW   O  O     0  -0.504  -4.7385  -3.4983  -1.4184
 C77  OAX   O  O     0  -0.500  -5.9887  -2.8425   0.3509
 C77  SAY   S  S2    0  -0.027   8.2039   1.0620  -1.3633
 C77  CAZ   C  CR5   0   0.642  10.7622  -1.1073   0.1655
 C77  CBA   C  CR5   0   0.175   0.6126  -0.4043   0.5212
 C77  CBE   C  CH1   0   0.013  -3.4117  -1.6372  -0.4981
 C77  CBF   C  CH1   0  -0.363   8.0614   1.0759   0.4557
 C77  CBG   C  CR15  0  -0.044  -4.6323  -2.1088  -1.3132
 C77  CBH   C  CR15  0  -0.054  -5.8091  -1.6954  -0.4404
 C77  CBI   C  CH1   0   0.145  -5.2759  -0.5601   0.4250
 C77  NBJ   N  NR5   0  -0.256  -1.1965  -0.5708  -0.6220
 C77  CBL   C  CR5   0   0.455  -5.6214  -3.9812  -0.4061
 C77  CBM   C  CR15  0  -0.050  10.5211   1.2151  -0.0434
 C77  CBN   C  CR15  0  -0.056   9.4554   0.6697   0.9558
 C77  H2    H  HCR6  0   0.254  -8.0729   2.6427   3.1384
 C77  HN6   H  HNH2  0   0.405  -8.0361   5.6923  -0.1463
 C77  HN6A  H  HNH2  0   0.412  -7.1079   5.0242  -1.4392
 C77  H8    H  HCR5  0   0.291  -4.7841   0.8029  -2.0363
 C77  HAA   H  HCH3  0   0.236  -7.5230  -4.9972  -0.3231
 C77  HAAA  H  HCH3  0   0.243  -7.3722  -3.8821  -1.6873
 C77  HAAB  H  HCH3  0   0.239  -6.5332  -5.4362  -1.7122
 C77  HAB   H  HCH3  0   0.241  -4.5826  -5.8328  -0.0604
 C77  HABA  H  HCH3  0   0.242  -4.0121  -4.4948   0.9468
 C77  HABB  H  HCH3  0   0.241  -5.5499  -5.2901   1.3061
 C77  HAG   H  HCR5  0   0.307  -0.0021  -2.3319  -0.4471
 C77  HAH   H  HCH2  0   0.216   4.4022   0.0569   2.1997
 C77  HAHA  H  HCH2  0   0.214   4.6221  -1.2200   1.0220
 C77  HAI   H  HCH2  0   0.222   2.8605   1.2338   0.5748
 C77  HAIA  H  HCH2  0   0.221   3.0810  -0.0884  -0.5520
 C77  HAJ   H  HCH2  0   0.218   5.4988   0.5189  -0.6099
 C77  HAJA  H  HCH2  0   0.219   5.4087   1.7122   0.6681
 C77  HAK   H  HCH2  0   0.242   2.1567  -1.6779   1.1874
 C77  HAKA  H  HCH2  0   0.245   1.8603  -0.3108   2.2399
 C77  HAL   H  HCH2  0   0.237   6.9455   0.2614   2.0689
 C77  HALA  H  HCH2  0   0.232   7.1011  -0.8309   0.7037
 C77  HAM   H  HCH2  0   0.288  10.3597   1.8467  -2.1328
 C77  HAMA  H  HCH2  0   0.272   9.6314   2.9586  -0.9684
 C77  HAN   H  HCH2  0   0.298  -2.0043  -1.7539  -2.1119
 C77  HANA  H  HCH2  0   0.283  -2.7274  -0.1608  -1.9279
 C77  HNAT  H  HNR5  0   0.400  12.0445   0.0241  -1.0041
 C77  HNAU  H  HNR5  0   0.398   9.3612  -1.3604   1.6526
 C77  HBE   H  HCH1  0   0.268  -2.9809  -2.4851   0.0461
 C77  HBF   H  HCH1  0   0.274   7.8908   2.1146   0.7595
 C77  HBG   H  HCR5  0   0.287  -4.6483  -1.6720  -2.3155
 C77  HBH   H  HCR5  0   0.285  -6.7154  -1.4146  -0.9870
 C77  HBI   H  HCH1  0   0.291  -5.6708  -0.6212   1.4416
 C77  HBM   H  HCR5  0   0.279  11.2048   1.9207   0.4353
 C77  HBN   H  HCR5  0   0.279   9.6051   1.0651   1.9644
 C77  CAK   C  CH2   0  -0.504   1.9272  -0.6097   1.1900

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
 C77  N1   C2    aromatic  1.330  0.020  1.330
 C77  N1   C6    aromatic  1.338  0.020  1.338
 C77  C2   N3    aromatic  1.322  0.020  1.322
 C77  N3   C4    aromatic  1.330  0.020  1.330
 C77  C4   C5    aromatic  1.385  0.020  1.385
 C77  C4   N9    aromatic  1.367  0.020  1.367
 C77  C5   C6    aromatic  1.408  0.020  1.408
 C77  C5   N7    aromatic  1.371  0.020  1.371
 C77  C6   N6    single    1.332  0.020  1.332
 C77  N7   C8    aromatic  1.298  0.020  1.298
 C77  C8   N9    aromatic  1.371  0.020  1.371
 C77  N9   CBI   single    1.448  0.020  1.448
 C77  CAA  CBL   single    1.520  0.020  1.520
 C77  CAB  CBL   single    1.516  0.020  1.516
 C77  OAD  CAZ   double    1.222  0.020  1.222
 C77  CAG  CBA   aromatic  1.371  0.020  1.371
 C77  CAG  NBJ   aromatic  1.346  0.020  1.346
 C77  CAH  CAI   single    1.523  0.020  1.523
 C77  CAH  CAJ   single    1.523  0.020  1.523
 C77  CAI  CAK   single    1.529  0.020  1.529
 C77  CAJ  CAL   single    1.524  0.020  1.524
 C77  CAK  CBA   single    1.489  0.020  1.489
 C77  CAL  CBF   single    1.517  0.020  1.517
 C77  CAM  SAY   single    1.810  0.020  1.810
 C77  CAM  CBM   single    1.530  0.020  1.530
 C77  CAN  CBE   single    1.519  0.020  1.519
 C77  CAN  NBJ   single    1.444  0.020  1.444
 C77  NAR  NAS   aromatic  1.289  0.020  1.289
 C77  NAR  CBA   aromatic  1.353  0.020  1.353
 C77  NAS  NBJ   aromatic  1.320  0.020  1.320
 C77  NAT  CAZ   single    1.355  0.020  1.355
 C77  NAT  CBM   single    1.439  0.020  1.439
 C77  NAU  CAZ   single    1.362  0.020  1.362
 C77  NAU  CBN   single    1.441  0.020  1.441
 C77  OAV  CBE   single    1.419  0.020  1.419
 C77  OAV  CBI   single    1.398  0.020  1.398
 C77  OAW  CBG   single    1.397  0.020  1.397
 C77  OAW  CBL   single    1.427  0.020  1.427
 C77  OAX  CBH   single    1.405  0.020  1.405
 C77  OAX  CBL   single    1.416  0.020  1.416
 C77  SAY  CBF   single    1.825  0.020  1.825
 C77  CBE  CBG   single    1.542  0.020  1.542
 C77  CBF  CBN   single    1.536  0.020  1.536
 C77  CBG  CBH   single    1.522  0.020  1.522
 C77  CBH  CBI   single    1.524  0.020  1.524
 C77  CBM  CBN   single    1.559  0.020  1.559
 C77  C2   H2    single    0.930  0.020  1.080
 C77  N6   HN6   single    0.860  0.020  1.020
 C77  N6   HN6A  single    0.860  0.020  1.020
 C77  C8   H8    single    0.930  0.020  1.080
 C77  CAA  HAA   single    0.970  0.020  1.090
 C77  CAA  HAAA  single    0.970  0.020  1.090
 C77  CAA  HAAB  single    0.970  0.020  1.090
 C77  CAB  HAB   single    0.970  0.020  1.090
 C77  CAB  HABA  single    0.970  0.020  1.090
 C77  CAB  HABB  single    0.970  0.020  1.090
 C77  CAG  HAG   single    0.930  0.020  1.080
 C77  CAH  HAH   single    0.970  0.020  1.090
 C77  CAH  HAHA  single    0.970  0.020  1.090
 C77  CAI  HAI   single    0.970  0.020  1.090
 C77  CAI  HAIA  single    0.970  0.020  1.090
 C77  CAJ  HAJ   single    0.970  0.020  1.090
 C77  CAJ  HAJA  single    0.970  0.020  1.090
 C77  CAK  HAK   single    0.970  0.020  1.090
 C77  CAK  HAKA  single    0.970  0.020  1.090
 C77  CAL  HAL   single    0.970  0.020  1.090
 C77  CAL  HALA  single    0.970  0.020  1.090
 C77  CAM  HAM   single    0.970  0.020  1.090
 C77  CAM  HAMA  single    0.970  0.020  1.090
 C77  CAN  HAN   single    0.970  0.020  1.090
 C77  CAN  HANA  single    0.970  0.020  1.090
 C77  NAT  HNAT  single    0.860  0.020  1.020
 C77  NAU  HNAU  single    0.890  0.020  1.040
 C77  CBE  HBE   single    0.970  0.020  1.090
 C77  CBF  HBF   single    0.970  0.020  1.090
 C77  CBG  HBG   single    0.970  0.020  1.090
 C77  CBH  HBH   single    0.970  0.020  1.090
 C77  CBI  HBI   single    0.970  0.020  1.090
 C77  CBM  HBM   single    0.970  0.020  1.090
 C77  CBN  HBN   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
 C77  C6    N1   C2    119.21  3.000
 C77  H2    C2   N3    116.16  3.000
 C77  H2    C2   N1    115.41  3.000
 C77  N3    C2   N1    128.43  3.000
 C77  C4    N3   C2    111.64  3.000
 C77  N9    C4   C5    105.24  3.000
 C77  N9    C4   N3    128.19  3.000
 C77  C5    C4   N3    126.58  3.000
 C77  N7    C5   C6    132.86  3.000
 C77  N7    C5   C4    110.83  3.000
 C77  C6    C5   C4    116.30  3.000
 C77  N6    C6   C5    122.75  3.000
 C77  N6    C6   N1    119.42  3.000
 C77  C5    C6   N1    117.83  3.000
 C77  HN6A  N6   HN6   118.35  3.000
 C77  HN6A  N6   C6    121.21  3.000
 C77  HN6   N6   C6    120.44  3.000
 C77  C8    N7   C5    104.42  3.000
 C77  H8    C8   N9    122.42  3.000
 C77  H8    C8   N7    124.12  3.000
 C77  N9    C8   N7    113.47  3.000
 C77  CBI   N9   C8    128.32  3.000
 C77  CBI   N9   C4    125.63  3.000
 C77  C8    N9   C4    106.04  3.000
 C77  HAAB  CAA  HAAA  108.15  3.000
 C77  HAAB  CAA  HAA   107.80  3.000
 C77  HAAA  CAA  HAA   108.35  3.000
 C77  HAAB  CAA  CBL   110.44  3.000
 C77  HAAA  CAA  CBL   111.53  3.000
 C77  HAA   CAA  CBL   110.46  3.000
 C77  HABB  CAB  HABA  108.37  3.000
 C77  HABB  CAB  HAB   107.72  3.000
 C77  HABA  CAB  HAB   108.49  3.000
 C77  HABB  CAB  CBL   110.66  3.000
 C77  HABA  CAB  CBL   111.24  3.000
 C77  HAB   CAB  CBL   110.25  3.000
 C77  HAG   CAG  NBJ   123.20  3.000
 C77  HAG   CAG  CBA   132.41  3.000
 C77  NBJ   CAG  CBA   104.39  3.000
 C77  HAHA  CAH  HAH   106.11  3.000
 C77  HAHA  CAH  CAJ   109.50  3.000
 C77  HAH   CAH  CAJ   109.51  3.000
 C77  HAHA  CAH  CAI   108.87  3.000
 C77  HAH   CAH  CAI   109.84  3.000
 C77  CAJ   CAH  CAI   112.78  3.000
 C77  HAIA  CAI  HAI   106.30  3.000
 C77  HAIA  CAI  CAK   109.23  3.000
 C77  HAI   CAI  CAK   109.44  3.000
 C77  HAIA  CAI  CAH   109.19  3.000
 C77  HAI   CAI  CAH   109.90  3.000
 C77  CAK   CAI  CAH   112.58  3.000
 C77  HAJA  CAJ  HAJ   106.17  3.000
 C77  HAJA  CAJ  CAL   109.66  3.000
 C77  HAJ   CAJ  CAL   109.60  3.000
 C77  HAJA  CAJ  CAH   109.61  3.000
 C77  HAJ   CAJ  CAH   109.05  3.000
 C77  CAL   CAJ  CAH   112.54  3.000
 C77  HALA  CAL  HAL   106.65  3.000
 C77  HALA  CAL  CBF   109.84  3.000
 C77  HAL   CAL  CBF   107.69  3.000
 C77  HALA  CAL  CAJ   109.44  3.000
 C77  HAL   CAL  CAJ   109.22  3.000
 C77  CBF   CAL  CAJ   113.74  3.000
 C77  HAMA  CAM  HAM   108.24  3.000
 C77  HAMA  CAM  CBM   110.19  3.000
 C77  HAM   CAM  CBM   112.25  3.000
 C77  HAMA  CAM  SAY   109.56  3.000
 C77  HAM   CAM  SAY   110.69  3.000
 C77  CBM   CAM  SAY   105.90  3.000
 C77  HANA  CAN  HAN   107.64  3.000
 C77  HANA  CAN  NBJ   107.48  3.000
 C77  HAN   CAN  NBJ   108.51  3.000
 C77  HANA  CAN  CBE   111.23  3.000
 C77  HAN   CAN  CBE   109.48  3.000
 C77  NBJ   CAN  CBE   112.35  3.000
 C77  CBA   NAR  NAS   109.55  3.000
 C77  NBJ   NAS  NAR   107.86  3.000
 C77  HNAT  NAT  CBM   123.13  3.000
 C77  HNAT  NAT  CAZ   122.04  3.000
 C77  CBM   NAT  CAZ   114.07  3.000
 C77  HNAU  NAU  CBN   121.77  3.000
 C77  HNAU  NAU  CAZ   120.03  3.000
 C77  CBN   NAU  CAZ   113.36  3.000
 C77  CBI   OAV  CBE   112.50  3.000
 C77  CBL   OAW  CBG   109.27  3.000
 C77  CBL   OAX  CBH   108.80  3.000
 C77  CBF   SAY  CAM    88.64  3.000
 C77  NAU   CAZ  NAT   107.11  3.000
 C77  NAU   CAZ  OAD   126.27  3.000
 C77  NAT   CAZ  OAD   126.62  3.000
 C77  NAR   CBA  CAK   123.35  3.000
 C77  NAR   CBA  CAG   107.35  3.000
 C77  CAK   CBA  CAG   129.26  3.000
 C77  HBE   CBE  CBG   109.70  3.000
 C77  HBE   CBE  OAV   108.97  3.000
 C77  CBG   CBE  OAV   106.97  3.000
 C77  HBE   CBE  CAN   109.02  3.000
 C77  CBG   CBE  CAN   112.07  3.000
 C77  OAV   CBE  CAN   110.05  3.000
 C77  HBF   CBF  CBN   107.57  3.000
 C77  HBF   CBF  SAY   107.20  3.000
 C77  CBN   CBF  SAY   104.58  3.000
 C77  HBF   CBF  CAL   109.14  3.000
 C77  CBN   CBF  CAL   114.66  3.000
 C77  SAY   CBF  CAL   113.27  3.000
 C77  HBG   CBG  CBH   113.94  3.000
 C77  HBG   CBG  CBE   111.96  3.000
 C77  CBH   CBG  CBE   103.05  3.000
 C77  HBG   CBG  OAW   109.09  3.000
 C77  CBH   CBG  OAW   104.74  3.000
 C77  CBE   CBG  OAW   113.84  3.000
 C77  HBH   CBH  CBI   112.46  3.000
 C77  HBH   CBH  CBG   115.03  3.000
 C77  CBI   CBH  CBG   104.92  3.000
 C77  HBH   CBH  OAX   112.63  3.000
 C77  CBI   CBH  OAX   109.46  3.000
 C77  CBG   CBH  OAX   101.54  3.000
 C77  HBI   CBI  CBH   111.12  3.000
 C77  HBI   CBI  OAV   110.30  3.000
 C77  CBH   CBI  OAV   106.86  3.000
 C77  HBI   CBI  N9    105.89  3.000
 C77  CBH   CBI  N9    112.22  3.000
 C77  OAV   CBI  N9    110.51  3.000
 C77  NAS   NBJ  CAN   120.85  3.000
 C77  NAS   NBJ  CAG   110.85  3.000
 C77  CAN   NBJ  CAG   128.22  3.000
 C77  OAX   CBL  OAW   105.52  3.000
 C77  OAX   CBL  CAB   108.66  3.000
 C77  OAW   CBL  CAB   110.24  3.000
 C77  OAX   CBL  CAA   111.00  3.000
 C77  OAW   CBL  CAA   108.79  3.000
 C77  CAB   CBL  CAA   112.41  3.000
 C77  HBM   CBM  CBN   111.88  3.000
 C77  HBM   CBM  NAT   111.14  3.000
 C77  CBN   CBM  NAT   102.37  3.000
 C77  HBM   CBM  CAM   109.65  3.000
 C77  CBN   CBM  CAM   108.63  3.000
 C77  NAT   CBM  CAM   113.00  3.000
 C77  HBN   CBN  CBM   111.77  3.000
 C77  HBN   CBN  CBF   109.20  3.000
 C77  CBM   CBN  CBF   108.61  3.000
 C77  HBN   CBN  NAU   111.02  3.000
 C77  CBM   CBN  NAU   102.73  3.000
 C77  CBF   CBN  NAU   113.38  3.000
 C77  HAKA  CAK  HAK   106.40  3.000
 C77  HAKA  CAK  CBA   109.85  3.000
 C77  HAK   CAK  CBA   108.62  3.000
 C77  HAKA  CAK  CAI   109.41  3.000
 C77  HAK   CAK  CAI   109.59  3.000
 C77  CBA   CAK  CAI   112.77  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
 C77  CONST_01  C4    N3   C2   N1      0.00   0.0  0
 C77  CONST_02  C4    C5   C6   N1      0.00   0.0  0
 C77  CONST_03  N7    C5   C6   N1    180.00   0.0  0
 C77  CONST_04  C5    C6   N1   C2      0.00   0.0  0
 C77  CONST_05  C5    C4   N3   C2      0.00   0.0  0
 C77  CONST_06  N9    C4   N3   C2    180.00   0.0  0
 C77  CONST_07  C6    N1   C2   N3      0.00   0.0  0
 C77  CONST_08  C6    C5   C4   N3      0.00   0.0  0
 C77  CONST_09  N7    C5   C4   N3    180.00   0.0  0
 C77  CONST_10  C8    N9   C4   N3    180.00   0.0  0
 C77  CONST_11  C8    N7   C5   C4      0.00   0.0  0
 C77  CONST_12  N7    C8   N9   C4      0.00   0.0  0
 C77  CONST_13  C8    N9   C4   C5      0.00   0.0  0
 C77  CONST_14  N9    C8   N7   C5      0.00   0.0  0
 C77  CONST_15  N9    C4   C5   C6    180.00   0.0  0
 C77  CONST_16  C8    N7   C5   C6    180.00   0.0  0
 C77  CONST_17  N9    C4   C5   N7      0.00   0.0  0
 C77  CONST_18  NAS   NAR  CBA  CAG     0.00   0.0  0
 C77  CONST_19  NAR   NAS  NBJ  CAG     0.00   0.0  0
 C77  CONST_20  NBJ   CAG  CBA  NAR     0.00   0.0  0
 C77  CONST_21  CBA   CAG  NBJ  NAS     0.00   0.0  0
 C77  CONST_22  NBJ   NAS  NAR  CBA     0.00   0.0  0
 C77  CONST_23  CBI   N9   C4   N3      0.00   0.0  0
 C77  CONST_24  CBI   N9   C4   C5    180.00   0.0  0
 C77  CONST_25  CBI   N9   C8   N7    180.00   0.0  0
 C77  CONST_26  CBN   NAU  CAZ  NAT     0.00   0.0  0
 C77  CONST_27  CBM   NAT  CAZ  NAU     0.00   0.0  0
 C77  CONST_28  N6    C6   N1   C2    180.00   0.0  0
 C77  CONST_29  N6    C6   C5   C4    180.00   0.0  0
 C77  CONST_30  N7    C5   C6   N6      0.00   0.0  0
 C77  CONST_31  NBJ   CAG  CBA  CAK   180.00   0.0  0
 C77  CONST_32  NAS   NAR  CBA  CAK   180.00   0.0  0
 C77  CONST_33  CBA   CAG  NBJ  CAN   180.00   0.0  0
 C77  CONST_34  NAR   NAS  NBJ  CAN   180.00   0.0  0
 C77  CONST_35  CBM   NAT  CAZ  OAD   180.00   0.0  0
 C77  CONST_36  CBN   NAU  CAZ  OAD   180.00   0.0  0
 C77  CONST_37  H2    C2   N3   C4    180.00   0.0  0
 C77  CONST_38  H8    C8   N9   C4    180.00   0.0  0
 C77  CONST_39  HAG   CAG  CBA  NAR   180.00   0.0  0
 C77  CONST_41  HNAT  NAT  CAZ  NAU   180.00   0.0  0
 C77  CONST_42  HN6   N6   C6   N1      0.00   0.0  0
 C77  CONST_43  HN6A  N6   C6   N1    180.00   0.0  0
 C77  Var_01    CBM   CAM  SAY  CBF    42.60  30.0  1
 C77  Var_02    CBE   CAN  NBJ  CAG    83.61  30.0  1
 C77  Var_03    CAI   CAK  CBA  CAG   110.96  30.0  1
 C77  Var_04    HAA   CAA  CBL  OAW   179.25  30.0  3
 C77  Var_05    HAB   CAB  CBL  OAW   -63.66  30.0  3
 C77  Var_06    CBA   CAK  CAI  CAH  -174.97  30.0  3
 C77  Var_07    CBF   CAL  CAJ  CAH  -174.12  30.0  3
 C77  Var_08    CAL   CAJ  CAH  CAI  -173.19  30.0  3
 C77  Var_09    CAK   CAI  CAH  CAJ  -178.54  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
 C77  chir_01  CBE  CAN  OAV  CBG  negativ
 C77  chir_02  CBF  CAL  SAY  CBN  positiv
 C77  chir_03  CBG  OAW  CBE  CBH  positiv
 C77  chir_04  CBH  OAX  CBG  CBI  positiv
 C77  chir_05  CBI  OAV  N9   CBH  negativ
 C77  chir_06  CBM  CAM  NAT  CBN  positiv
 C77  chir_07  CBN  NAU  CBF  CBM  positiv

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
 C77  plan-1  CAG   0.020
 C77  plan-1  CAN   0.020
 C77  plan-1  NAR   0.020
 C77  plan-1  NAS   0.020
 C77  plan-1  CBA   0.020
 C77  plan-1  NBJ   0.020
 C77  plan-1  HAG   0.020
 C77  plan-1  CAK   0.020
 C77  plan-2  N1    0.020
 C77  plan-2  C2    0.020
 C77  plan-2  N3    0.020
 C77  plan-2  C4    0.020
 C77  plan-2  C5    0.020
 C77  plan-2  C6    0.020
 C77  plan-2  N6    0.020
 C77  plan-2  N7    0.020
 C77  plan-2  C8    0.020
 C77  plan-2  N9    0.020
 C77  plan-2  CBI   0.020
 C77  plan-2  H2    0.020
 C77  plan-2  H8    0.020
 C77  plan-3  C6    0.020
 C77  plan-3  N6    0.020
 C77  plan-3  HN6   0.020
 C77  plan-3  HN6A  0.020
 C77  plan-4  OAD   0.020
 C77  plan-4  NAT   0.020
 C77  plan-4  NAU   0.020
 C77  plan-4  CAZ   0.020
 C77  plan-4  CBM   0.020
 C77  plan-4  CBN   0.020
 C77  plan-4  HNAT  0.020
 C77  plan-4  HNAU  0.020

