# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version 1.18.1-3865-
#   - file written: Sun Jul  5 17:56:29 2020
#   Inital geometry file: a 208 line input string
#   Ligand name: (2R)-N~8~-hydroxy-2-{[(5-methoxy-2-methyl-1H-indol-3-yl)acetyl]amino}-N~1~-[2-(2-phenyl-1H-indol-3-yl)ethyl]octanediamide
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: COc1ccc2[nH]c(C)c(CC(=O)N[C@H](CCCCCC(=O)NO)C(=O)NCCc3c([nH]c4ccccc34)c5ccccc5)c2c1
#
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
 V5X  V5X  (2R)-N~8~-hydroxy-2-{[(5-methoxy-2-methyl-1H-indol-3-yl)acetyl]amino}-N~1~-[2-(2-phenyl-1H-indol-3-yl)ethyl]octanediamide  ligand  87  46  .  2021-08-24  2021-08-24  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_V5X
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
 V5X  CBI   C  CH3   0  -0.739    5.8828  -0.8249   0.0825
 V5X  CBJ   C  CR5   0   0.299    4.9385  -1.9478  -0.1559
 V5X  NBQ   N  NR15  0  -0.732    5.2753  -2.9800  -0.9888
 V5X  CBR   C  CR56  0   0.322    4.2502  -3.8860  -1.0398
 V5X  CBS   C  CR16  0  -0.300    4.1199  -5.0794  -1.7351
 V5X  CBT   C  CR16  0  -0.408    2.9437  -5.7995  -1.5925
 V5X  CBN   C  CR6   0   0.382    1.9077  -5.3292  -0.7660
 V5X  OBO   O  O2    0  -0.481    0.7331  -5.9896  -0.5948
 V5X  CBP   C  CH3   0  -0.431    0.5127  -7.1820  -1.3125
 V5X  CBM   C  CR16  0  -0.476    2.0393  -4.1335  -0.0761
 V5X  CBL   C  CR56  0   0.085    3.2209  -3.4024  -0.2049
 V5X  CBK   C  CR5   0  -0.022    3.6837  -2.1690   0.3548
 V5X  CBH   C  CH2   0  -0.713    2.9451  -1.3004   1.3177
 V5X  CBF   C  C     0   0.569    1.8700  -0.4689   0.6463
 V5X  OBG   O  O     0  -0.473    1.0864  -0.9441  -0.1598
 V5X  N     N  NH1   0  -0.639    1.8264   0.8293   1.0005
 V5X  CA    C  CH1   0  -0.188    0.7579   1.6820   0.5441
 V5X  CB    C  CH2   0  -0.454    0.9933   3.1269   0.9788
 V5X  CAV   C  CH2   0  -0.419    2.2741   3.7311   0.4137
 V5X  CAW   C  CH2   0  -0.418    2.3920   5.2177   0.7256
 V5X  CAX   C  CH2   0  -0.421    3.6983   5.8204   0.2265
 V5X  CAY   C  CH2   0  -0.578    3.7762   7.3205   0.4993
 V5X  CAZ   C  C     0   0.524    5.1068   7.9007   0.0820
 V5X  OBE   O  O     0  -0.482    6.1756   7.4618   0.4705
 V5X  NBA   N  NH1   0  -0.375    4.9979   8.9695  -0.7310
 V5X  OBB   O  OH1   0  -0.546    6.1101   9.4965  -1.3163
 V5X  C     C  C     0   0.561   -0.5747   1.1771   1.1022
 V5X  O     O  O     0  -0.498   -0.6722   0.7725   2.2507
 V5X  NAR   N  NH1   0  -0.643   -1.6111   1.2533   0.2602
 V5X  CAQ   C  CH2   0  -0.231   -2.9144   0.7154   0.5880
 V5X  CAP   C  CH2   0  -0.615   -3.7708   0.5888  -0.6692
 V5X  CAL   C  CR5   0  -0.037   -5.0202  -0.1975  -0.4240
 V5X  CAM   C  CR56  0   0.057   -6.3474   0.3343  -0.4493
 V5X  CAN   C  CR16  0  -0.371   -6.8773   1.5985  -0.7385
 V5X  CAO   C  CR16  0  -0.267   -8.2444   1.7799  -0.6775
 V5X  CAK   C  CR16  0  -0.286   -9.1024   0.7214  -0.3319
 V5X  CAJ   C  CR16  0  -0.314   -8.6088  -0.5346  -0.0370
 V5X  CAI   C  CR56  0   0.339   -7.2269  -0.7104  -0.0944
 V5X  NAH   N  NR15  0  -0.750   -6.4657  -1.8121   0.1473
 V5X  CAG   C  CR5   0   0.339   -5.1382  -1.5217  -0.0572
 V5X  CAF   C  CR6   0   0.029   -4.1203  -2.5477   0.1773
 V5X  CAE   C  CR16  0  -0.316   -4.3023  -3.5056   1.1799
 V5X  CAD   C  CR16  0  -0.236   -3.3380  -4.4728   1.4190
 V5X  CAA   C  CR16  0  -0.273   -2.1705  -4.4999   0.6676
 V5X  CAB   C  CR16  0  -0.229   -1.9797  -3.5548  -0.3318
 V5X  CAC   C  CR16  0  -0.311   -2.9472  -2.5940  -0.5799
 V5X  HBI1  H  HCH3  0   0.257    6.2016  -0.3697  -0.8567
 V5X  HBI2  H  HCH3  0   0.249    5.4194  -0.0470   0.6854
 V5X  HBI3  H  HCH3  0   0.257    6.7814  -1.1607   0.6039
 V5X  HBQ   H  HNR5  0   0.403    6.1455  -3.0543  -1.4889
 V5X  HBS   H  HCR6  0   0.259    4.9091  -5.4502  -2.3768
 V5X  HBT   H  HCR6  0   0.270    2.8422  -6.7292  -2.1354
 V5X  HBM   H  HCR6  0   0.239    1.2241  -3.7720   0.5389
 V5X  HBP1  H  HCH3  0   0.253   -0.4870  -7.5213  -1.0503
 V5X  HBP2  H  HCH3  0   0.221    0.5552  -7.0285  -2.3949
 V5X  HBP3  H  HCH3  0   0.221    1.2274  -7.9654  -1.0436
 V5X  HBH1  H  HCH2  0   0.283    2.4397  -1.9205   2.0665
 V5X  HBH2  H  HCH2  0   0.268    3.6359  -0.6668   1.8769
 V5X  H     H  HNH1  0   0.401    2.4187   1.1564   1.7465
 V5X  HA    H  HCH1  0   0.263    0.7276   1.6505  -0.5500
 V5X  HBC1  H  HCH2  0   0.249    0.1372   3.7185   0.6433
 V5X  HBC2  H  HCH2  0   0.239    1.0007   3.1848   2.0718
 V5X  HAV1  H  HCH2  0   0.221    3.1485   3.2104   0.8150
 V5X  HAV2  H  HCH2  0   0.222    2.2990   3.5828  -0.6707
 V5X  HAW1  H  HCH2  0   0.218    1.5462   5.7488   0.2770
 V5X  HAW2  H  HCH2  0   0.219    2.3123   5.3723   1.8070
 V5X  HAX1  H  HCH2  0   0.229    4.5406   5.3177   0.7076
 V5X  HAX2  H  HCH2  0   0.228    3.7990   5.6408  -0.8483
 V5X  HAY1  H  HCH2  0   0.250    2.9466   7.8320   0.0049
 V5X  HAY2  H  HCH2  0   0.266    3.6602   7.5056   1.5711
 V5X  HBA   H  HNH1  0   0.414    4.1300   9.2063  -1.1894
 V5X  HBB   H  HOH1  0   0.477    6.3647  10.2547  -0.7754
 V5X  HAR   H  HNH1  0   0.401   -1.4367   1.5247  -0.6941
 V5X  HAQ1  H  HCH2  0   0.241   -2.7863  -0.2650   1.0508
 V5X  HAQ2  H  HCH2  0   0.241   -3.4251   1.3499   1.3171
 V5X  HAP1  H  HCH2  0   0.266   -4.0369   1.5864  -1.0269
 V5X  HAP2  H  HCH2  0   0.255   -3.1745   0.1416  -1.4684
 V5X  HAN   H  HCR6  0   0.242   -6.2293   2.4235  -1.0098
 V5X  HAO   H  HCR6  0   0.247   -8.6663   2.7509  -0.9025
 V5X  HAK   H  HCR6  0   0.250  -10.1703   0.8941  -0.2956
 V5X  HAJ   H  HCR6  0   0.259   -9.2696  -1.3498   0.2297
 V5X  HAH   H  HNR5  0   0.409   -6.8268  -2.7306   0.3468
 V5X  HAE   H  HCR6  0   0.254   -5.1925  -3.4849   1.7966
 V5X  HAC   H  HCR6  0   0.253   -2.7933  -1.8850  -1.3815
 V5X  HAD   H  HCR6  0   0.259   -3.4957  -5.2021   2.2030
 V5X  HAA   H  HCR6  0   0.259   -1.4129  -5.2488   0.8546
 V5X  HAB   H  HCR6  0   0.256   -1.0760  -3.5702  -0.9265

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
 V5X  CBI  CBJ   single    1.486  0.020  1.486
 V5X  CBI  HBI1  single    0.970  0.020  1.090
 V5X  CBI  HBI2  single    0.970  0.020  1.090
 V5X  CBI  HBI3  single    0.970  0.020  1.090
 V5X  CBJ  NBQ   aromatic  1.368  0.020  1.368
 V5X  CBJ  CBK   aromatic  1.373  0.020  1.373
 V5X  NBQ  CBR   aromatic  1.369  0.020  1.369
 V5X  NBQ  HBQ   single    0.860  0.020  1.020
 V5X  CBR  CBS   aromatic  1.387  0.020  1.387
 V5X  CBR  CBL   aromatic  1.411  0.020  1.411
 V5X  CBS  CBT   aromatic  1.386  0.020  1.386
 V5X  CBS  HBS   single    0.930  0.020  1.080
 V5X  CBT  CBN   aromatic  1.406  0.020  1.406
 V5X  CBT  HBT   single    0.930  0.020  1.080
 V5X  CBN  OBO   single    1.358  0.020  1.358
 V5X  CBN  CBM   aromatic  1.387  0.020  1.387
 V5X  OBO  CBP   single    1.409  0.020  1.409
 V5X  CBP  HBP1  single    0.970  0.020  1.090
 V5X  CBP  HBP2  single    0.970  0.020  1.090
 V5X  CBP  HBP3  single    0.970  0.020  1.090
 V5X  CBM  CBL   aromatic  1.395  0.020  1.395
 V5X  CBM  HBM   single    0.930  0.020  1.080
 V5X  CBL  CBK   aromatic  1.431  0.020  1.431
 V5X  CBK  CBH   single    1.492  0.020  1.492
 V5X  CBH  CBF   single    1.516  0.020  1.516
 V5X  CBH  HBH1  single    0.970  0.020  1.090
 V5X  CBH  HBH2  single    0.970  0.020  1.090
 V5X  CBF  OBG   double    1.221  0.020  1.221
 V5X  CBF  N     single    1.346  0.020  1.346
 V5X  N    CA    single    1.441  0.020  1.441
 V5X  N    H     single    0.860  0.020  1.020
 V5X  CA   CB    single    1.527  0.020  1.527
 V5X  CA   C     single    1.530  0.020  1.530
 V5X  CA   HA    single    0.970  0.020  1.090
 V5X  CB   CAV   single    1.525  0.020  1.525
 V5X  CB   HBC1  single    0.970  0.020  1.090
 V5X  CB   HBC2  single    0.970  0.020  1.090
 V5X  CAV  CAW   single    1.524  0.020  1.524
 V5X  CAV  HAV1  single    0.970  0.020  1.090
 V5X  CAV  HAV2  single    0.970  0.020  1.090
 V5X  CAW  CAX   single    1.523  0.020  1.523
 V5X  CAW  HAW1  single    0.970  0.020  1.090
 V5X  CAW  HAW2  single    0.970  0.020  1.090
 V5X  CAX  CAY   single    1.527  0.020  1.527
 V5X  CAX  HAX1  single    0.970  0.020  1.090
 V5X  CAX  HAX2  single    0.970  0.020  1.090
 V5X  CAY  CAZ   single    1.510  0.020  1.510
 V5X  CAY  HAY1  single    0.970  0.020  1.090
 V5X  CAY  HAY2  single    0.970  0.020  1.090
 V5X  CAZ  OBE   double    1.219  0.020  1.219
 V5X  CAZ  NBA   single    1.347  0.020  1.347
 V5X  NBA  OBB   single    1.363  0.020  1.363
 V5X  NBA  HBA   single    0.890  0.020  1.040
 V5X  OBB  HBB   single    0.850  0.020  0.980
 V5X  C    O     double    1.222  0.020  1.222
 V5X  C    NAR   single    1.338  0.020  1.338
 V5X  NAR  CAQ   single    1.448  0.020  1.448
 V5X  NAR  HAR   single    0.860  0.020  1.020
 V5X  CAQ  CAP   single    1.526  0.020  1.526
 V5X  CAQ  HAQ1  single    0.970  0.020  1.090
 V5X  CAQ  HAQ2  single    0.970  0.020  1.090
 V5X  CAP  CAL   single    1.497  0.020  1.497
 V5X  CAP  HAP1  single    0.970  0.020  1.090
 V5X  CAP  HAP2  single    0.970  0.020  1.090
 V5X  CAL  CAM   aromatic  1.430  0.020  1.430
 V5X  CAL  CAG   aromatic  1.379  0.020  1.379
 V5X  CAM  CAN   aromatic  1.401  0.020  1.401
 V5X  CAM  CAI   aromatic  1.411  0.020  1.411
 V5X  CAN  CAO   aromatic  1.380  0.020  1.380
 V5X  CAN  HAN   single    0.930  0.020  1.080
 V5X  CAO  CAK   aromatic  1.406  0.020  1.406
 V5X  CAO  HAO   single    0.930  0.020  1.080
 V5X  CAK  CAJ   aromatic  1.381  0.020  1.381
 V5X  CAK  HAK   single    0.930  0.020  1.080
 V5X  CAJ  CAI   aromatic  1.394  0.020  1.394
 V5X  CAJ  HAJ   single    0.930  0.020  1.080
 V5X  CAI  NAH   aromatic  1.361  0.020  1.361
 V5X  NAH  CAG   aromatic  1.374  0.020  1.374
 V5X  NAH  HAH   single    0.860  0.020  1.020
 V5X  CAG  CAF   single    1.464  0.020  1.464
 V5X  CAF  CAE   aromatic  1.399  0.020  1.399
 V5X  CAF  CAC   aromatic  1.397  0.020  1.397
 V5X  CAE  CAD   aromatic  1.387  0.020  1.387
 V5X  CAE  HAE   single    0.930  0.020  1.080
 V5X  CAD  CAA   aromatic  1.389  0.020  1.389
 V5X  CAD  HAD   single    0.930  0.020  1.080
 V5X  CAA  CAB   aromatic  1.389  0.020  1.389
 V5X  CAA  HAA   single    0.930  0.020  1.080
 V5X  CAB  CAC   aromatic  1.386  0.020  1.386
 V5X  CAB  HAB   single    0.930  0.020  1.080
 V5X  CAC  HAC   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
 V5X  HBI3  CBI  HBI2  107.81  3.000
 V5X  HBI3  CBI  HBI1  107.39  3.000
 V5X  HBI2  CBI  HBI1  107.64  3.000
 V5X  HBI3  CBI  CBJ   111.54  3.000
 V5X  HBI2  CBI  CBJ   111.01  3.000
 V5X  HBI1  CBI  CBJ   111.26  3.000
 V5X  CBK   CBJ  NBQ   109.26  3.000
 V5X  CBK   CBJ  CBI   130.00  3.000
 V5X  NBQ   CBJ  CBI   120.74  3.000
 V5X  HBQ   NBQ  CBR   125.46  3.000
 V5X  HBQ   NBQ  CBJ   124.82  3.000
 V5X  CBR   NBQ  CBJ   109.73  3.000
 V5X  CBL   CBR  CBS   121.53  3.000
 V5X  CBL   CBR  NBQ   107.30  3.000
 V5X  CBS   CBR  NBQ   131.17  3.000
 V5X  HBS   CBS  CBT   120.10  3.000
 V5X  HBS   CBS  CBR   121.55  3.000
 V5X  CBT   CBS  CBR   118.35  3.000
 V5X  HBT   CBT  CBN   120.89  3.000
 V5X  HBT   CBT  CBS   118.33  3.000
 V5X  CBN   CBT  CBS   120.78  3.000
 V5X  CBM   CBN  OBO   116.01  3.000
 V5X  CBM   CBN  CBT   120.72  3.000
 V5X  OBO   CBN  CBT   123.27  3.000
 V5X  CBP   OBO  CBN   118.85  3.000
 V5X  HBP3  CBP  HBP2  108.56  3.000
 V5X  HBP3  CBP  HBP1  108.53  3.000
 V5X  HBP2  CBP  HBP1  108.55  3.000
 V5X  HBP3  CBP  OBO   112.24  3.000
 V5X  HBP2  CBP  OBO   112.27  3.000
 V5X  HBP1  CBP  OBO   106.55  3.000
 V5X  HBM   CBM  CBL   120.98  3.000
 V5X  HBM   CBM  CBN   119.92  3.000
 V5X  CBL   CBM  CBN   119.09  3.000
 V5X  CBK   CBL  CBM   133.57  3.000
 V5X  CBK   CBL  CBR   106.91  3.000
 V5X  CBM   CBL  CBR   119.53  3.000
 V5X  CBH   CBK  CBL   126.42  3.000
 V5X  CBH   CBK  CBJ   126.78  3.000
 V5X  CBL   CBK  CBJ   106.79  3.000
 V5X  HBH2  CBH  HBH1  105.68  3.000
 V5X  HBH2  CBH  CBF   110.93  3.000
 V5X  HBH1  CBH  CBF   106.62  3.000
 V5X  HBH2  CBH  CBK   110.80  3.000
 V5X  HBH1  CBH  CBK   109.87  3.000
 V5X  CBF   CBH  CBK   112.61  3.000
 V5X  N     CBF  OBG   121.90  3.000
 V5X  N     CBF  CBH   115.81  3.000
 V5X  OBG   CBF  CBH   122.29  3.000
 V5X  H     N    CA    118.58  3.000
 V5X  H     N    CBF   119.27  3.000
 V5X  CA    N    CBF   120.75  3.000
 V5X  HA    CA   C     109.32  3.000
 V5X  HA    CA   CB    108.42  3.000
 V5X  C     CA   CB    110.04  3.000
 V5X  HA    CA   N     108.65  3.000
 V5X  C     CA   N     109.57  3.000
 V5X  CB    CA   N     110.81  3.000
 V5X  HBC2  CB   HBC1  106.44  3.000
 V5X  HBC2  CB   CAV   110.09  3.000
 V5X  HBC1  CB   CAV   109.24  3.000
 V5X  HBC2  CB   CA    109.59  3.000
 V5X  HBC1  CB   CA    107.69  3.000
 V5X  CAV   CB   CA    113.51  3.000
 V5X  HAV2  CAV  HAV1  106.30  3.000
 V5X  HAV2  CAV  CAW   109.47  3.000
 V5X  HAV1  CAV  CAW   109.11  3.000
 V5X  HAV2  CAV  CB    109.43  3.000
 V5X  HAV1  CAV  CB    110.29  3.000
 V5X  CAW   CAV  CB    112.07  3.000
 V5X  HAW2  CAW  HAW1  106.25  3.000
 V5X  HAW2  CAW  CAX   109.28  3.000
 V5X  HAW1  CAW  CAX   109.66  3.000
 V5X  HAW2  CAW  CAV   109.53  3.000
 V5X  HAW1  CAW  CAV   109.24  3.000
 V5X  CAX   CAW  CAV   112.67  3.000
 V5X  HAX2  CAX  HAX1  106.62  3.000
 V5X  HAX2  CAX  CAY   109.39  3.000
 V5X  HAX1  CAX  CAY   109.52  3.000
 V5X  HAX2  CAX  CAW   109.62  3.000
 V5X  HAX1  CAX  CAW   109.57  3.000
 V5X  CAY   CAX  CAW   111.97  3.000
 V5X  HAY2  CAY  HAY1  106.47  3.000
 V5X  HAY2  CAY  CAZ   107.41  3.000
 V5X  HAY1  CAY  CAZ   111.35  3.000
 V5X  HAY2  CAY  CAX   109.63  3.000
 V5X  HAY1  CAY  CAX   109.90  3.000
 V5X  CAZ   CAY  CAX   111.90  3.000
 V5X  NBA   CAZ  OBE   123.28  3.000
 V5X  NBA   CAZ  CAY   113.60  3.000
 V5X  OBE   CAZ  CAY   123.10  3.000
 V5X  HBA   NBA  OBB   114.58  3.000
 V5X  HBA   NBA  CAZ   121.97  3.000
 V5X  OBB   NBA  CAZ   120.00  3.000
 V5X  HBB   OBB  NBA   106.15  3.000
 V5X  NAR   C    O     123.29  3.000
 V5X  NAR   C    CA    115.24  3.000
 V5X  O     C    CA    121.44  3.000
 V5X  HAR   NAR  CAQ   118.07  3.000
 V5X  HAR   NAR  C     118.52  3.000
 V5X  CAQ   NAR  C     122.28  3.000
 V5X  HAQ2  CAQ  HAQ1  107.06  3.000
 V5X  HAQ2  CAQ  CAP   109.60  3.000
 V5X  HAQ1  CAQ  CAP   109.91  3.000
 V5X  HAQ2  CAQ  NAR   110.85  3.000
 V5X  HAQ1  CAQ  NAR   108.91  3.000
 V5X  CAP   CAQ  NAR   110.45  3.000
 V5X  HAP2  CAP  HAP1  105.50  3.000
 V5X  HAP2  CAP  CAL   111.12  3.000
 V5X  HAP1  CAP  CAL   109.27  3.000
 V5X  HAP2  CAP  CAQ   109.27  3.000
 V5X  HAP1  CAP  CAQ   109.30  3.000
 V5X  CAL   CAP  CAQ   112.15  3.000
 V5X  CAG   CAL  CAM   106.40  3.000
 V5X  CAG   CAL  CAP   128.28  3.000
 V5X  CAM   CAL  CAP   125.21  3.000
 V5X  CAI   CAM  CAN   118.97  3.000
 V5X  CAI   CAM  CAL   107.38  3.000
 V5X  CAN   CAM  CAL   133.65  3.000
 V5X  HAN   CAN  CAO   120.22  3.000
 V5X  HAN   CAN  CAM   120.83  3.000
 V5X  CAO   CAN  CAM   118.95  3.000
 V5X  HAO   CAO  CAK   119.25  3.000
 V5X  HAO   CAO  CAN   119.66  3.000
 V5X  CAK   CAO  CAN   121.09  3.000
 V5X  HAK   CAK  CAJ   119.37  3.000
 V5X  HAK   CAK  CAO   119.36  3.000
 V5X  CAJ   CAK  CAO   121.27  3.000
 V5X  HAJ   CAJ  CAI   121.34  3.000
 V5X  HAJ   CAJ  CAK   121.27  3.000
 V5X  CAI   CAJ  CAK   117.39  3.000
 V5X  NAH   CAI  CAJ   130.48  3.000
 V5X  NAH   CAI  CAM   107.18  3.000
 V5X  CAJ   CAI  CAM   122.34  3.000
 V5X  HAH   NAH  CAG   124.66  3.000
 V5X  HAH   NAH  CAI   124.97  3.000
 V5X  CAG   NAH  CAI   110.05  3.000
 V5X  CAF   CAG  NAH   119.98  3.000
 V5X  CAF   CAG  CAL   130.99  3.000
 V5X  NAH   CAG  CAL   108.97  3.000
 V5X  CAC   CAF  CAE   118.37  3.000
 V5X  CAC   CAF  CAG   121.35  3.000
 V5X  CAE   CAF  CAG   120.28  3.000
 V5X  HAE   CAE  CAD   119.13  3.000
 V5X  HAE   CAE  CAF   120.14  3.000
 V5X  CAD   CAE  CAF   120.72  3.000
 V5X  HAD   CAD  CAA   120.09  3.000
 V5X  HAD   CAD  CAE   119.57  3.000
 V5X  CAA   CAD  CAE   120.33  3.000
 V5X  HAA   CAA  CAB   119.97  3.000
 V5X  HAA   CAA  CAD   120.58  3.000
 V5X  CAB   CAA  CAD   119.45  3.000
 V5X  HAB   CAB  CAC   119.64  3.000
 V5X  HAB   CAB  CAA   120.04  3.000
 V5X  CAC   CAB  CAA   120.31  3.000
 V5X  HAC   CAC  CAB   119.21  3.000
 V5X  HAC   CAC  CAF   119.98  3.000
 V5X  CAB   CAC  CAF   120.81  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
 V5X  CONST_01  CBS   CBR  NBQ  CBJ   180.00   0.0  0
 V5X  CONST_02  CBL   CBR  NBQ  CBJ     0.00   0.0  0
 V5X  CONST_03  CBR   CBL  CBK  CBJ     0.00   0.0  0
 V5X  CONST_04  CBM   CBL  CBK  CBJ   180.00   0.0  0
 V5X  CONST_05  CBL   CBK  CBJ  NBQ     0.00   0.0  0
 V5X  CONST_06  CBT   CBS  CBR  NBQ   180.00   0.0  0
 V5X  CONST_07  CBM   CBL  CBR  NBQ   180.00   0.0  0
 V5X  CONST_08  CBK   CBL  CBR  NBQ     0.00   0.0  0
 V5X  CONST_09  CBK   CBJ  NBQ  CBR     0.00   0.0  0
 V5X  CONST_10  CBN   CBT  CBS  CBR     0.00   0.0  0
 V5X  CONST_11  CBN   CBM  CBL  CBR     0.00   0.0  0
 V5X  CONST_12  CBM   CBL  CBR  CBS     0.00   0.0  0
 V5X  CONST_13  CBK   CBL  CBR  CBS   180.00   0.0  0
 V5X  CONST_14  CBM   CBN  CBT  CBS     0.00   0.0  0
 V5X  CONST_15  CBL   CBR  CBS  CBT     0.00   0.0  0
 V5X  CONST_16  CBL   CBM  CBN  CBT     0.00   0.0  0
 V5X  CONST_17  CBK   CBL  CBM  CBN   180.00   0.0  0
 V5X  CONST_18  CAO   CAN  CAM  CAL   180.00   0.0  0
 V5X  CONST_19  CAJ   CAI  CAM  CAL   180.00   0.0  0
 V5X  CONST_20  NAH   CAI  CAM  CAL     0.00   0.0  0
 V5X  CONST_21  CAI   NAH  CAG  CAL     0.00   0.0  0
 V5X  CONST_24  NAH   CAG  CAL  CAM     0.00   0.0  0
 V5X  CONST_25  CAF   CAG  CAL  CAM   180.00   0.0  0
 V5X  CONST_26  CAK   CAO  CAN  CAM     0.00   0.0  0
 V5X  CONST_27  CAK   CAJ  CAI  CAM     0.00   0.0  0
 V5X  CONST_28  CAG   NAH  CAI  CAM     0.00   0.0  0
 V5X  CONST_29  CAG   CAL  CAM  CAN   180.00   0.0  0
 V5X  CONST_30  CAJ   CAI  CAM  CAN     0.00   0.0  0
 V5X  CONST_31  NAH   CAI  CAM  CAN   180.00   0.0  0
 V5X  CONST_32  CAJ   CAK  CAO  CAN     0.00   0.0  0
 V5X  CONST_33  CAI   CAM  CAN  CAO     0.00   0.0  0
 V5X  CONST_34  CAI   CAJ  CAK  CAO     0.00   0.0  0
 V5X  CONST_35  NAH   CAI  CAJ  CAK   180.00   0.0  0
 V5X  CONST_36  CAG   NAH  CAI  CAJ   180.00   0.0  0
 V5X  CONST_37  CAG   CAL  CAM  CAI     0.00   0.0  0
 V5X  CONST_38  CAF   CAG  NAH  CAI   180.00   0.0  0
 V5X  CONST_41  CAD   CAE  CAF  CAG   180.00   0.0  0
 V5X  CONST_42  CAB   CAC  CAF  CAG   180.00   0.0  0
 V5X  CONST_43  CAA   CAD  CAE  CAF     0.00   0.0  0
 V5X  CONST_44  CAA   CAB  CAC  CAF     0.00   0.0  0
 V5X  CONST_45  CAB   CAC  CAF  CAE     0.00   0.0  0
 V5X  CONST_46  CAB   CAA  CAD  CAE     0.00   0.0  0
 V5X  CONST_47  CAC   CAF  CAE  CAD     0.00   0.0  0
 V5X  CONST_48  CAC   CAB  CAA  CAD     0.00   0.0  0
 V5X  CONST_49  CBR   NBQ  CBJ  CBI   180.00   0.0  0
 V5X  CONST_50  CBL   CBK  CBJ  CBI   180.00   0.0  0
 V5X  CONST_51  CBH   CBK  CBJ  NBQ   180.00   0.0  0
 V5X  CONST_52  CBH   CBK  CBL  CBR   180.00   0.0  0
 V5X  CONST_53  OBO   CBN  CBT  CBS   180.00   0.0  0
 V5X  CONST_54  CBL   CBM  CBN  OBO   180.00   0.0  0
 V5X  CONST_55  CBH   CBK  CBL  CBM     0.00   0.0  0
 V5X  CONST_56  CAN   CAM  CAL  CAP     0.00   0.0  0
 V5X  CONST_57  CAI   CAM  CAL  CAP   180.00   0.0  0
 V5X  CONST_58  NAH   CAG  CAL  CAP   180.00   0.0  0
 V5X  CONST_59  CAF   CAG  CAL  CAP     0.00   0.0  0
 V5X  CONST_60  HBS   CBS  CBR  NBQ     0.00   0.0  0
 V5X  CONST_61  HBT   CBT  CBS  CBR   180.00   0.0  0
 V5X  CONST_62  HBM   CBM  CBL  CBR   180.00   0.0  0
 V5X  CONST_63  HBQ   NBQ  CBR  CBS     0.00   0.0  0
 V5X  CONST_64  HAN   CAN  CAM  CAL     0.00   0.0  0
 V5X  CONST_65  HAH   NAH  CAG  CAL   180.00   0.0  0
 V5X  CONST_66  HAO   CAO  CAN  CAM   180.00   0.0  0
 V5X  CONST_67  HAJ   CAJ  CAI  CAM   180.00   0.0  0
 V5X  CONST_68  HAK   CAK  CAO  CAN   180.00   0.0  0
 V5X  CONST_69  HAE   CAE  CAF  CAG     0.00   0.0  0
 V5X  CONST_70  HAC   CAC  CAF  CAG     0.00   0.0  0
 V5X  CONST_71  HAD   CAD  CAE  CAF   180.00   0.0  0
 V5X  CONST_72  HAB   CAB  CAC  CAF   180.00   0.0  0
 V5X  CONST_73  HAA   CAA  CAD  CAE   180.00   0.0  0
 V5X  CONST_74  CA    N    CBF  CBH   180.00   0.0  0
 V5X  CONST_75  CA    N    CBF  OBG     0.00   0.0  0
 V5X  CONST_76  CAQ   NAR  C    CA    180.00   0.0  0
 V5X  CONST_77  OBB   NBA  CAZ  CAY   180.00   0.0  0
 V5X  CONST_78  OBB   NBA  CAZ  OBE     0.00   0.0  0
 V5X  CONST_79  CAQ   NAR  C    O       0.00   0.0  0
 V5X  CONST_80  H     N    CBF  CBH     0.00   0.0  0
 V5X  CONST_81  HAR   NAR  C    CA      0.00   0.0  0
 V5X  CONST_82  HBA   NBA  CAZ  CAY     0.00   0.0  0
 V5X  Var_01    CBF   CBH  CBK  CBJ   102.89  30.0  2
 V5X  Var_02    CBM   CBN  OBO  CBP   177.31  30.0  1
 V5X  Var_03    CAM   CAL  CAP  CAQ   112.29  30.0  2
 V5X  Var_04    HBI1  CBI  CBJ  NBQ    54.39  30.0  2
 V5X  Var_05    OBG   CBF  CBH  CBK    46.17  30.0  3
 V5X  Var_06    CAL   CAP  CAQ  NAR   169.16  30.0  3
 V5X  Var_07    HBP1  CBP  OBO  CBN  -178.36  30.0  3
 V5X  Var_08    CAW   CAV  CB   CA    173.04  30.0  3
 V5X  Var_09    CAX   CAW  CAV  CB    177.20  30.0  3
 V5X  Var_10    CAY   CAX  CAW  CAV   177.79  30.0  3
 V5X  Var_11    CAZ   CAY  CAX  CAW   176.44  30.0  3
 V5X  Var_12    OBE   CAZ  CAY  CAX   -54.09  30.0  3
 V5X  Var_13    CAP   CAQ  NAR  C    -164.11  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
 V5X  chir_01  CA  N  CB  C  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
 V5X  plan-1  CAG  0.020
 V5X  plan-1  CAF  0.020
 V5X  plan-1  CAE  0.020
 V5X  plan-1  CAD  0.020
 V5X  plan-1  CAA  0.020
 V5X  plan-1  CAB  0.020
 V5X  plan-1  CAC  0.020
 V5X  plan-1  HAE  0.020
 V5X  plan-1  HAC  0.020
 V5X  plan-1  HAD  0.020
 V5X  plan-1  HAA  0.020
 V5X  plan-1  HAB  0.020
 V5X  plan-2  CBI  0.020
 V5X  plan-2  CBJ  0.020
 V5X  plan-2  NBQ  0.020
 V5X  plan-2  CBR  0.020
 V5X  plan-2  CBS  0.020
 V5X  plan-2  CBT  0.020
 V5X  plan-2  CBN  0.020
 V5X  plan-2  OBO  0.020
 V5X  plan-2  CBM  0.020
 V5X  plan-2  CBL  0.020
 V5X  plan-2  CBK  0.020
 V5X  plan-2  CBH  0.020
 V5X  plan-2  HBQ  0.020
 V5X  plan-2  HBS  0.020
 V5X  plan-2  HBT  0.020
 V5X  plan-2  HBM  0.020
 V5X  plan-3  CAP  0.020
 V5X  plan-3  CAL  0.020
 V5X  plan-3  CAM  0.020
 V5X  plan-3  CAN  0.020
 V5X  plan-3  CAO  0.020
 V5X  plan-3  CAK  0.020
 V5X  plan-3  CAJ  0.020
 V5X  plan-3  CAI  0.020
 V5X  plan-3  NAH  0.020
 V5X  plan-3  CAG  0.020
 V5X  plan-3  CAF  0.020
 V5X  plan-3  HAN  0.020
 V5X  plan-3  HAO  0.020
 V5X  plan-3  HAK  0.020
 V5X  plan-3  HAJ  0.020
 V5X  plan-3  HAH  0.020
 V5X  plan-4  CBH  0.020
 V5X  plan-4  CBF  0.020
 V5X  plan-4  OBG  0.020
 V5X  plan-4  N    0.020
 V5X  plan-4  CA   0.020
 V5X  plan-4  H    0.020
 V5X  plan-5  CAY  0.020
 V5X  plan-5  CAZ  0.020
 V5X  plan-5  OBE  0.020
 V5X  plan-5  NBA  0.020
 V5X  plan-5  OBB  0.020
 V5X  plan-5  HBA  0.020
 V5X  plan-6  CA   0.020
 V5X  plan-6  C    0.020
 V5X  plan-6  O    0.020
 V5X  plan-6  NAR  0.020
 V5X  plan-6  CAQ  0.020
 V5X  plan-6  HAR  0.020

