# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Thu May  7 01:41:24 2020
#   Inital geometry file: a 209 line input string
#   Ligand name: N,N,N-trioctyloctan-1-aminium
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CCCCCCCC[N+](CCCCCCCC)(CCCCCCCC)CCCCCCCC
#
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
 HX0  HX0  N,N,N-trioctyloctan-1-aminium  ligand  101  33  .  2021-08-11  2021-08-11  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as GRAND
;

data_comp_HX0
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
 HX0  CAH   C  CH3   0  -0.662   -0.6905   10.0630   1.1430
 HX0  CAG   C  CH2   0  -0.419   -0.4982    8.7208   1.8358
 HX0  CAF   C  CH2   0  -0.407   -0.4850    7.5513   0.8591
 HX0  CAE   C  CH2   0  -0.414   -0.3159    6.1970   1.5363
 HX0  CAD   C  CH2   0  -0.416   -0.2933    5.0403   0.5454
 HX0  CAC   C  CH2   0  -0.415   -0.1550    3.6778   1.2123
 HX0  CAB   C  CH2   0  -0.478   -0.1224    2.5452   0.1900
 HX0  CAA   C  CH2   0  -0.329   -0.0523    1.2049   0.8957
 HX0  NAQ   N  NT    1  -0.421   -0.0016   -0.0041  -0.0052
 HX0  CAP   C  CH2   0  -0.329    0.0524   -1.2126   0.8965
 HX0  CAO   C  CH2   0  -0.479    0.1186   -2.5534   0.1914
 HX0  CAN   C  CH2   0  -0.415    0.1535   -3.6852   1.2144
 HX0  CAM   C  CH2   0  -0.415    0.2883   -5.0485   0.5484
 HX0  CAL   C  CH2   0  -0.414    0.3128   -6.2041   1.5405
 HX0  CAK   C  CH2   0  -0.407    0.4803   -7.5592   0.8644
 HX0  CAJ   C  CH2   0  -0.419    0.4943   -8.7277   1.8423
 HX0  CAI   C  CH3   0  -0.662    0.6848  -10.0707   1.1507
 HX0  CAZ   C  CH2   0  -0.329   -1.2122   -0.0570  -0.9038
 HX0  CBA   C  CH2   0  -0.478   -2.5516   -0.1254  -0.1960
 HX0  CBB   C  CH2   0  -0.415   -3.6852   -0.1594  -1.2172
 HX0  CBC   C  CH2   0  -0.415   -5.0471   -0.2983  -0.5493
 HX0  CBD   C  CH2   0  -0.414   -6.2043   -0.3216  -1.5396
 HX0  CBE   C  CH2   0  -0.407   -7.5581   -0.4928  -0.8619
 HX0  CBF   C  CH2   0  -0.419   -8.7281   -0.5064  -1.8380
 HX0  CBG   C  CH3   0  -0.662  -10.0695   -0.7017  -1.1447
 HX0  CAR   C  CH2   0  -0.329    1.2053    0.0476  -0.9091
 HX0  CAS   C  CH2   0  -0.478    2.5472    0.1158  -0.2064
 HX0  CAT   C  CH2   0  -0.415    3.6779    0.1502  -1.2306
 HX0  CAU   C  CH2   0  -0.415    5.0418    0.2836  -0.5655
 HX0  CAV   C  CH2   0  -0.414    6.1969    0.3072  -1.5581
 HX0  CAW   C  CH2   0  -0.407    7.5525    0.4721  -0.8825
 HX0  CAX   C  CH2   0  -0.419    8.7205    0.4864  -1.8610
 HX0  CAY   C  CH3   0  -0.662   10.0642    0.6734  -1.1698
 HX0  HAH1  H  HCH3  0   0.215    0.1031   10.2494   0.4165
 HX0  HAH2  H  HCH3  0   0.216   -1.6402   10.0943   0.6051
 HX0  HAH3  H  HCH3  0   0.226   -0.6871   10.8888   1.8551
 HX0  HAG1  H  HCH2  0   0.210    0.4377    8.7291   2.4031
 HX0  HAG2  H  HCH2  0   0.210   -1.2962    8.5703   2.5693
 HX0  HAF1  H  HCH2  0   0.207   -1.4159    7.5532   0.2805
 HX0  HAF2  H  HCH2  0   0.207    0.3219    7.6965   0.1322
 HX0  HAE1  H  HCH2  0   0.210    0.6102    6.1931   2.1218
 HX0  HAE2  H  HCH2  0   0.209   -1.1298    6.0460   2.2538
 HX0  HAD1  H  HCH2  0   0.214   -1.2115    5.0572  -0.0519
 HX0  HAD2  H  HCH2  0   0.215    0.5310    5.1835  -0.1613
 HX0  HAC1  H  HCH2  0   0.227    0.7572    3.6523   1.8169
 HX0  HAC2  H  HCH2  0   0.226   -0.9895    3.5246   1.9040
 HX0  HAB1  H  HCH2  0   0.249   -1.0141    2.6116  -0.4374
 HX0  HAB2  H  HCH2  0   0.251    0.7379    2.6868  -0.4684
 HX0  HAA   H  HCH2  0   0.301    0.8307    1.1562   1.5312
 HX0  HAP   H  HCH2  0   0.301    0.9172   -1.0800   1.5457
 HX0  HAZ   H  HCH2  0   0.301   -1.1643    0.8244  -1.5417
 HX0  HAR   H  HCH2  0   0.302    1.1548   -0.8344  -1.5460
 HX0  HAO1  H  HCH2  0   0.251   -0.7447   -2.6941  -0.4632
 HX0  HAO2  H  HCH2  0   0.250    1.0078   -2.6213  -0.4394
 HX0  HAN1  H  HCH2  0   0.225    0.9905   -3.5324   1.9031
 HX0  HAN2  H  HCH2  0   0.227   -0.7566   -3.6582   1.8223
 HX0  HAM1  H  HCH2  0   0.214   -0.5385   -5.1916  -0.1555
 HX0  HAM2  H  HCH2  0   0.214    1.2046   -5.0669  -0.0518
 HX0  HAL1  H  HCH2  0   0.209    1.1284   -6.0526   2.2560
 HX0  HAL2  H  HCH2  0   0.210   -0.6120   -6.1995   2.1280
 HX0  HAK1  H  HCH2  0   0.207   -0.3276   -7.7049   0.1388
 HX0  HAK2  H  HCH2  0   0.207    1.4105   -7.5621   0.2847
 HX0  HAJ1  H  HCH2  0   0.210    1.2933   -8.5769   2.5747
 HX0  HAJ2  H  HCH2  0   0.210   -0.4409   -8.7347   2.4109
 HX0  HAI1  H  HCH3  0   0.215   -0.1119  -10.2590   0.4282
 HX0  HAI2  H  HCH3  0   0.216    1.6321  -10.1020   0.6087
 HX0  HAI3  H  HCH3  0   0.226    0.6855  -10.8955   1.8641
 HX0  HBA1  H  HCH2  0   0.250   -2.6172   -1.0161   0.4329
 HX0  HBA2  H  HCH2  0   0.250   -2.6921    0.7360   0.4611
 HX0  HBB1  H  HCH2  0   0.226   -3.6609    0.7523  -1.8227
 HX0  HBB2  H  HCH2  0   0.226   -3.5321   -0.9944  -1.9084
 HX0  HBC1  H  HCH2  0   0.214   -5.0632   -1.2164   0.0481
 HX0  HBC2  H  HCH2  0   0.214   -5.1904    0.5261   0.1573
 HX0  HBD1  H  HCH2  0   0.210   -6.2019    0.6048  -2.1247
 HX0  HBD2  H  HCH2  0   0.209   -6.0529   -1.1350  -2.2577
 HX0  HBE1  H  HCH2  0   0.207   -7.5587   -1.4244  -0.2843
 HX0  HBE2  H  HCH2  0   0.207   -7.7041    0.3132  -0.1342
 HX0  HBF1  H  HCH2  0   0.210   -8.7380    0.4301  -2.4042
 HX0  HBF2  H  HCH2  0   0.210   -8.5769   -1.3032  -2.5727
 HX0  HBG1  H  HCH3  0   0.226  -10.8961   -0.6972  -1.8560
 HX0  HBG2  H  HCH3  0   0.216  -10.0995   -1.6527  -0.6091
 HX0  HBG3  H  HCH3  0   0.215  -10.2561    0.0899  -0.4161
 HX0  HAS1  H  HCH2  0   0.249    2.6154    1.0056   0.4235
 HX0  HAS2  H  HCH2  0   0.251    2.6892   -0.7468   0.4489
 HX0  HAT1  H  HCH2  0   0.227    3.6495   -0.7598  -1.8384
 HX0  HAT2  H  HCH2  0   0.225    3.5251    0.9874  -1.9191
 HX0  HAU1  H  HCH2  0   0.214    5.0615    1.1997   0.0349
 HX0  HAU2  H  HCH2  0   0.214    5.1844   -0.5435   0.1381
 HX0  HAV1  H  HCH2  0   0.210    6.1906   -0.6172  -2.1464
 HX0  HAV2  H  HCH2  0   0.209    6.0464    1.1235  -2.2730
 HX0  HAW1  H  HCH2  0   0.207    7.5569    1.4014  -0.3014
 HX0  HAW2  H  HCH2  0   0.207    7.6978   -0.3370  -0.1582
 HX0  HAX1  H  HCH2  0   0.210    8.7258   -0.4474  -2.4318
 HX0  HAX2  H  HCH2  0   0.210    8.5704    1.2874  -2.5914
 HX0  HAB   H  HCH2  0   0.303   -0.9146    1.0719   1.5480
 HX0  HAQ   H  HCH2  0   0.303   -0.8281   -1.1625   1.5353
 HX0  HBA   H  HCH2  0   0.302   -1.0808   -0.9211  -1.5539
 HX0  HAO   H  HCH2  0   0.301    1.0715    0.9110  -1.5600
 HX0  HAY1  H  HCH3  0   0.216   10.0990    1.6215  -0.6294
 HX0  HAY2  H  HCH3  0   0.215   10.2497   -0.1229  -0.4460
 HX0  HAY3  H  HCH3  0   0.226   10.8889    0.6698  -1.8833

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
 HX0  CAH  CAG   single  1.523  0.020  1.523
 HX0  CAG  CAF   single  1.524  0.020  1.524
 HX0  CAF  CAE   single  1.524  0.020  1.524
 HX0  CAE  CAD   single  1.523  0.020  1.523
 HX0  CAD  CAC   single  1.523  0.020  1.523
 HX0  CAC  CAB   single  1.526  0.020  1.526
 HX0  CAB  CAA   single  1.516  0.020  1.516
 HX0  CAA  NAQ   single  1.509  0.020  1.509
 HX0  CAA  HAB   single  0.970  0.020  1.090
 HX0  NAQ  CAP   single  1.509  0.020  1.509
 HX0  NAQ  CAZ   single  1.509  0.020  1.509
 HX0  NAQ  CAR   single  1.509  0.020  1.509
 HX0  CAP  CAO   single  1.516  0.020  1.516
 HX0  CAP  HAQ   single  0.970  0.020  1.090
 HX0  CAO  CAN   single  1.526  0.020  1.526
 HX0  CAN  CAM   single  1.523  0.020  1.523
 HX0  CAM  CAL   single  1.523  0.020  1.523
 HX0  CAL  CAK   single  1.524  0.020  1.524
 HX0  CAK  CAJ   single  1.524  0.020  1.524
 HX0  CAJ  CAI   single  1.523  0.020  1.523
 HX0  CAZ  CBA   single  1.516  0.020  1.516
 HX0  CAX  CAY   single  1.523  0.020  1.523
 HX0  CAZ  HBA   single  0.970  0.020  1.090
 HX0  CBA  CBB   single  1.526  0.020  1.526
 HX0  CBB  CBC   single  1.523  0.020  1.523
 HX0  CBC  CBD   single  1.523  0.020  1.523
 HX0  CBD  CBE   single  1.524  0.020  1.524
 HX0  CBE  CBF   single  1.524  0.020  1.524
 HX0  CBF  CBG   single  1.523  0.020  1.523
 HX0  CAR  CAS   single  1.516  0.020  1.516
 HX0  CAS  CAT   single  1.526  0.020  1.526
 HX0  CAT  CAU   single  1.523  0.020  1.523
 HX0  CAU  CAV   single  1.523  0.020  1.523
 HX0  CAV  CAW   single  1.524  0.020  1.524
 HX0  CAW  CAX   single  1.524  0.020  1.524
 HX0  CAR  HAO   single  0.970  0.020  1.090
 HX0  CAH  HAH1  single  0.970  0.020  1.090
 HX0  CAH  HAH2  single  0.970  0.020  1.090
 HX0  CAH  HAH3  single  0.970  0.020  1.090
 HX0  CAG  HAG1  single  0.970  0.020  1.090
 HX0  CAG  HAG2  single  0.970  0.020  1.090
 HX0  CAF  HAF1  single  0.970  0.020  1.090
 HX0  CAF  HAF2  single  0.970  0.020  1.090
 HX0  CAE  HAE1  single  0.970  0.020  1.090
 HX0  CAE  HAE2  single  0.970  0.020  1.090
 HX0  CAD  HAD1  single  0.970  0.020  1.090
 HX0  CAD  HAD2  single  0.970  0.020  1.090
 HX0  CAC  HAC1  single  0.970  0.020  1.090
 HX0  CAC  HAC2  single  0.970  0.020  1.090
 HX0  CAB  HAB1  single  0.970  0.020  1.090
 HX0  CAB  HAB2  single  0.970  0.020  1.090
 HX0  CAA  HAA   single  0.970  0.020  1.090
 HX0  CAP  HAP   single  0.970  0.020  1.090
 HX0  CAZ  HAZ   single  0.970  0.020  1.090
 HX0  CAR  HAR   single  0.970  0.020  1.090
 HX0  CAO  HAO1  single  0.970  0.020  1.090
 HX0  CAO  HAO2  single  0.970  0.020  1.090
 HX0  CAN  HAN1  single  0.970  0.020  1.090
 HX0  CAN  HAN2  single  0.970  0.020  1.090
 HX0  CAM  HAM1  single  0.970  0.020  1.090
 HX0  CAM  HAM2  single  0.970  0.020  1.090
 HX0  CAL  HAL1  single  0.970  0.020  1.090
 HX0  CAL  HAL2  single  0.970  0.020  1.090
 HX0  CAK  HAK1  single  0.970  0.020  1.090
 HX0  CAK  HAK2  single  0.970  0.020  1.090
 HX0  CAJ  HAJ1  single  0.970  0.020  1.090
 HX0  CAJ  HAJ2  single  0.970  0.020  1.090
 HX0  CAI  HAI1  single  0.970  0.020  1.090
 HX0  CAI  HAI2  single  0.970  0.020  1.090
 HX0  CAI  HAI3  single  0.970  0.020  1.090
 HX0  CBA  HBA1  single  0.970  0.020  1.090
 HX0  CBA  HBA2  single  0.970  0.020  1.090
 HX0  CBB  HBB1  single  0.970  0.020  1.090
 HX0  CBB  HBB2  single  0.970  0.020  1.090
 HX0  CBC  HBC1  single  0.970  0.020  1.090
 HX0  CBC  HBC2  single  0.970  0.020  1.090
 HX0  CBD  HBD1  single  0.970  0.020  1.090
 HX0  CBD  HBD2  single  0.970  0.020  1.090
 HX0  CBE  HBE1  single  0.970  0.020  1.090
 HX0  CBE  HBE2  single  0.970  0.020  1.090
 HX0  CBF  HBF1  single  0.970  0.020  1.090
 HX0  CBF  HBF2  single  0.970  0.020  1.090
 HX0  CBG  HBG1  single  0.970  0.020  1.090
 HX0  CBG  HBG2  single  0.970  0.020  1.090
 HX0  CBG  HBG3  single  0.970  0.020  1.090
 HX0  CAS  HAS1  single  0.970  0.020  1.090
 HX0  CAS  HAS2  single  0.970  0.020  1.090
 HX0  CAT  HAT1  single  0.970  0.020  1.090
 HX0  CAT  HAT2  single  0.970  0.020  1.090
 HX0  CAU  HAU1  single  0.970  0.020  1.090
 HX0  CAU  HAU2  single  0.970  0.020  1.090
 HX0  CAV  HAV1  single  0.970  0.020  1.090
 HX0  CAV  HAV2  single  0.970  0.020  1.090
 HX0  CAW  HAW1  single  0.970  0.020  1.090
 HX0  CAW  HAW2  single  0.970  0.020  1.090
 HX0  CAX  HAX1  single  0.970  0.020  1.090
 HX0  CAX  HAX2  single  0.970  0.020  1.090
 HX0  CAY  HAY1  single  0.970  0.020  1.090
 HX0  CAY  HAY2  single  0.970  0.020  1.090
 HX0  CAY  HAY3  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
 HX0  HAH3  CAH  HAH2  107.62  3.000
 HX0  HAH3  CAH  HAH1  107.63  3.000
 HX0  HAH2  CAH  HAH1  107.43  3.000
 HX0  HAH3  CAH  CAG   111.72  3.000
 HX0  HAH2  CAH  CAG   111.05  3.000
 HX0  HAH1  CAH  CAG   111.19  3.000
 HX0  HAG2  CAG  HAG1  106.09  3.000
 HX0  HAG2  CAG  CAF   109.29  3.000
 HX0  HAG1  CAG  CAF   109.30  3.000
 HX0  HAG2  CAG  CAH   109.52  3.000
 HX0  HAG1  CAG  CAH   109.71  3.000
 HX0  CAF   CAG  CAH   112.71  3.000
 HX0  HAF2  CAF  HAF1  105.96  3.000
 HX0  HAF2  CAF  CAE   109.33  3.000
 HX0  HAF1  CAF  CAE   109.29  3.000
 HX0  HAF2  CAF  CAG   109.26  3.000
 HX0  HAF1  CAF  CAG   109.24  3.000
 HX0  CAE   CAF  CAG   113.48  3.000
 HX0  HAE2  CAE  HAE1  106.11  3.000
 HX0  HAE2  CAE  CAD   109.42  3.000
 HX0  HAE1  CAE  CAD   109.42  3.000
 HX0  HAE2  CAE  CAF   109.34  3.000
 HX0  HAE1  CAE  CAF   109.54  3.000
 HX0  CAD   CAE  CAF   112.80  3.000
 HX0  HAD2  CAD  HAD1  106.08  3.000
 HX0  HAD2  CAD  CAC   109.34  3.000
 HX0  HAD1  CAD  CAC   109.18  3.000
 HX0  HAD2  CAD  CAE   109.37  3.000
 HX0  HAD1  CAD  CAE   109.30  3.000
 HX0  CAC   CAD  CAE   113.31  3.000
 HX0  HAC2  CAC  HAC1  106.44  3.000
 HX0  HAC2  CAC  CAB   109.62  3.000
 HX0  HAC1  CAC  CAB   109.56  3.000
 HX0  HAC2  CAC  CAD   109.43  3.000
 HX0  HAC1  CAC  CAD   109.78  3.000
 HX0  CAB   CAC  CAD   111.87  3.000
 HX0  HAB2  CAB  HAB1  106.78  3.000
 HX0  HAB2  CAB  CAA   111.01  3.000
 HX0  HAB1  CAB  CAA   111.03  3.000
 HX0  HAB2  CAB  CAC   108.93  3.000
 HX0  HAB1  CAB  CAC   108.80  3.000
 HX0  CAA   CAB  CAC   110.20  3.000
 HX0  HAB   CAA  HAA   106.67  3.000
 HX0  HAA   CAA  NAQ   106.58  3.000
 HX0  HAB   CAA  NAQ   106.64  3.000
 HX0  HAA   CAA  CAB   110.40  3.000
 HX0  HAB   CAA  CAB   110.49  3.000
 HX0  NAQ   CAA  CAB   115.60  3.000
 HX0  CAR   NAQ  CAZ   106.63  3.000
 HX0  CAR   NAQ  CAP   110.91  3.000
 HX0  CAZ   NAQ  CAP   110.89  3.000
 HX0  CAR   NAQ  CAA   110.93  3.000
 HX0  CAZ   NAQ  CAA   110.90  3.000
 HX0  CAP   NAQ  CAA   106.63  3.000
 HX0  HAQ   CAP  HAP   106.66  3.000
 HX0  HAP   CAP  CAO   110.49  3.000
 HX0  HAQ   CAP  CAO   110.41  3.000
 HX0  HAP   CAP  NAQ   106.68  3.000
 HX0  HAQ   CAP  NAQ   106.54  3.000
 HX0  CAO   CAP  NAQ   115.59  3.000
 HX0  HAO2  CAO  HAO1  106.81  3.000
 HX0  HAO2  CAO  CAN   108.81  3.000
 HX0  HAO1  CAO  CAN   108.91  3.000
 HX0  HAO2  CAO  CAP   111.04  3.000
 HX0  HAO1  CAO  CAP   110.98  3.000
 HX0  CAN   CAO  CAP   110.19  3.000
 HX0  HAN2  CAN  HAN1  106.43  3.000
 HX0  HAN2  CAN  CAM   109.78  3.000
 HX0  HAN1  CAN  CAM   109.41  3.000
 HX0  HAN2  CAN  CAO   109.57  3.000
 HX0  HAN1  CAN  CAO   109.61  3.000
 HX0  CAM   CAN  CAO   111.88  3.000
 HX0  HAM2  CAM  HAM1  106.09  3.000
 HX0  HAM2  CAM  CAL   109.31  3.000
 HX0  HAM1  CAM  CAL   109.36  3.000
 HX0  HAM2  CAM  CAN   109.19  3.000
 HX0  HAM1  CAM  CAN   109.34  3.000
 HX0  CAL   CAM  CAN   113.31  3.000
 HX0  HAL2  CAL  HAL1  106.11  3.000
 HX0  HAL2  CAL  CAK   109.54  3.000
 HX0  HAL1  CAL  CAK   109.33  3.000
 HX0  HAL2  CAL  CAM   109.42  3.000
 HX0  HAL1  CAL  CAM   109.42  3.000
 HX0  CAK   CAL  CAM   112.80  3.000
 HX0  HAK2  CAK  HAK1  105.97  3.000
 HX0  HAK2  CAK  CAJ   109.24  3.000
 HX0  HAK1  CAK  CAJ   109.26  3.000
 HX0  HAK2  CAK  CAL   109.29  3.000
 HX0  HAK1  CAK  CAL   109.33  3.000
 HX0  CAJ   CAK  CAL   113.47  3.000
 HX0  HAJ2  CAJ  HAJ1  106.09  3.000
 HX0  HAJ2  CAJ  CAI   109.70  3.000
 HX0  HAJ1  CAJ  CAI   109.52  3.000
 HX0  HAJ2  CAJ  CAK   109.30  3.000
 HX0  HAJ1  CAJ  CAK   109.30  3.000
 HX0  CAI   CAJ  CAK   112.71  3.000
 HX0  HAI3  CAI  HAI2  107.61  3.000
 HX0  HAI3  CAI  HAI1  107.63  3.000
 HX0  HAI2  CAI  HAI1  107.43  3.000
 HX0  HAI3  CAI  CAJ   111.72  3.000
 HX0  HAI2  CAI  CAJ   111.06  3.000
 HX0  HAI1  CAI  CAJ   111.19  3.000
 HX0  HBA   CAZ  HAZ   106.68  3.000
 HX0  HAZ   CAZ  CBA   110.41  3.000
 HX0  HBA   CAZ  CBA   110.45  3.000
 HX0  HAZ   CAZ  NAQ   106.57  3.000
 HX0  HBA   CAZ  NAQ   106.65  3.000
 HX0  CBA   CAZ  NAQ   115.62  3.000
 HX0  HBA2  CBA  HBA1  106.79  3.000
 HX0  HBA2  CBA  CBB   108.93  3.000
 HX0  HBA1  CBA  CBB   108.82  3.000
 HX0  HBA2  CBA  CAZ   111.02  3.000
 HX0  HBA1  CBA  CAZ   111.01  3.000
 HX0  CBB   CBA  CAZ   110.17  3.000
 HX0  HBB2  CBB  HBB1  106.43  3.000
 HX0  HBB2  CBB  CBC   109.41  3.000
 HX0  HBB1  CBB  CBC   109.77  3.000
 HX0  HBB2  CBB  CBA   109.61  3.000
 HX0  HBB1  CBB  CBA   109.58  3.000
 HX0  CBC   CBB  CBA   111.89  3.000
 HX0  HBC2  CBC  HBC1  106.09  3.000
 HX0  HBC2  CBC  CBD   109.36  3.000
 HX0  HBC1  CBC  CBD   109.30  3.000
 HX0  HBC2  CBC  CBB   109.34  3.000
 HX0  HBC1  CBC  CBB   109.19  3.000
 HX0  CBD   CBC  CBB   113.30  3.000
 HX0  HBD2  CBD  HBD1  106.11  3.000
 HX0  HBD2  CBD  CBE   109.32  3.000
 HX0  HBD1  CBD  CBE   109.54  3.000
 HX0  HBD2  CBD  CBC   109.42  3.000
 HX0  HBD1  CBD  CBC   109.42  3.000
 HX0  CBE   CBD  CBC   112.80  3.000
 HX0  HBE2  CBE  HBE1  105.97  3.000
 HX0  HBE2  CBE  CBF   109.25  3.000
 HX0  HBE1  CBE  CBF   109.24  3.000
 HX0  HBE2  CBE  CBD   109.34  3.000
 HX0  HBE1  CBE  CBD   109.30  3.000
 HX0  CBF   CBE  CBD   113.47  3.000
 HX0  HBF2  CBF  HBF1  106.08  3.000
 HX0  HBF2  CBF  CBG   109.52  3.000
 HX0  HBF1  CBF  CBG   109.71  3.000
 HX0  HBF2  CBF  CBE   109.30  3.000
 HX0  HBF1  CBF  CBE   109.31  3.000
 HX0  CBG   CBF  CBE   112.70  3.000
 HX0  HBG3  CBG  HBG2  107.43  3.000
 HX0  HBG3  CBG  HBG1  107.62  3.000
 HX0  HBG2  CBG  HBG1  107.61  3.000
 HX0  HBG3  CBG  CBF   111.19  3.000
 HX0  HBG2  CBG  CBF   111.05  3.000
 HX0  HBG1  CBG  CBF   111.73  3.000
 HX0  HAO   CAR  HAR   106.66  3.000
 HX0  HAR   CAR  CAS   110.39  3.000
 HX0  HAO   CAR  CAS   110.49  3.000
 HX0  HAR   CAR  NAQ   106.59  3.000
 HX0  HAO   CAR  NAQ   106.67  3.000
 HX0  CAS   CAR  NAQ   115.58  3.000
 HX0  HAS2  CAS  HAS1  106.81  3.000
 HX0  HAS2  CAS  CAT   108.91  3.000
 HX0  HAS1  CAS  CAT   108.81  3.000
 HX0  HAS2  CAS  CAR   110.95  3.000
 HX0  HAS1  CAS  CAR   111.05  3.000
 HX0  CAT   CAS  CAR   110.23  3.000
 HX0  HAT2  CAT  HAT1  106.43  3.000
 HX0  HAT2  CAT  CAU   109.42  3.000
 HX0  HAT1  CAT  CAU   109.79  3.000
 HX0  HAT2  CAT  CAS   109.63  3.000
 HX0  HAT1  CAT  CAS   109.55  3.000
 HX0  CAU   CAT  CAS   111.86  3.000
 HX0  HAU2  CAU  HAU1  106.09  3.000
 HX0  HAU2  CAU  CAV   109.36  3.000
 HX0  HAU1  CAU  CAV   109.31  3.000
 HX0  HAU2  CAU  CAT   109.33  3.000
 HX0  HAU1  CAU  CAT   109.19  3.000
 HX0  CAV   CAU  CAT   113.32  3.000
 HX0  HAV2  CAV  HAV1  106.11  3.000
 HX0  HAV2  CAV  CAW   109.32  3.000
 HX0  HAV1  CAV  CAW   109.54  3.000
 HX0  HAV2  CAV  CAU   109.43  3.000
 HX0  HAV1  CAV  CAU   109.42  3.000
 HX0  CAW   CAV  CAU   112.80  3.000
 HX0  HAW2  CAW  HAW1  105.96  3.000
 HX0  HAW2  CAW  CAX   109.26  3.000
 HX0  HAW1  CAW  CAX   109.24  3.000
 HX0  HAW2  CAW  CAV   109.34  3.000
 HX0  HAW1  CAW  CAV   109.29  3.000
 HX0  CAX   CAW  CAV   113.47  3.000
 HX0  HAX2  CAX  HAX1  106.08  3.000
 HX0  HAX2  CAX  CAY   109.52  3.000
 HX0  HAX1  CAX  CAY   109.71  3.000
 HX0  HAX2  CAX  CAW   109.29  3.000
 HX0  HAX1  CAX  CAW   109.30  3.000
 HX0  CAY   CAX  CAW   112.71  3.000
 HX0  HAY3  CAY  HAY2  107.63  3.000
 HX0  HAY3  CAY  HAY1  107.61  3.000
 HX0  HAY2  CAY  HAY1  107.44  3.000
 HX0  HAY3  CAY  CAX   111.71  3.000
 HX0  HAY2  CAY  CAX   111.18  3.000
 HX0  HAY1  CAY  CAX   111.07  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
 HX0  Var_01  CAE   CAF  CAG  CAH  -179.07  30.0  3
 HX0  Var_02  CAD   CAE  CAF  CAG  -179.53  30.0  3
 HX0  Var_03  CAC   CAD  CAE  CAF  -178.75  30.0  3
 HX0  Var_04  CAB   CAC  CAD  CAE  -179.45  30.0  3
 HX0  Var_05  CAA   CAB  CAC  CAD  -177.25  30.0  3
 HX0  Var_06  NAQ   CAA  CAB  CAC  -179.46  30.0  3
 HX0  Var_07  CAP   NAQ  CAA  CAB  -179.55  30.0  3
 HX0  Var_08  CAO   CAP  NAQ  CAA  -179.61  30.0  3
 HX0  Var_09  CBA   CAZ  NAQ  CAA   -59.58  30.0  3
 HX0  Var_10  CAS   CAR  NAQ  CAA    58.74  30.0  3
 HX0  Var_11  CAN   CAO  CAP  NAQ  -179.40  30.0  3
 HX0  Var_12  CBB   CBA  CAZ  NAQ   179.42  30.0  3
 HX0  Var_13  CAT   CAS  CAR  NAQ   179.48  30.0  3
 HX0  Var_14  CAM   CAN  CAO  CAP  -177.24  30.0  3
 HX0  Var_15  CAL   CAM  CAN  CAO  -179.44  30.0  3
 HX0  Var_16  CAK   CAL  CAM  CAN  -178.67  30.0  3
 HX0  Var_17  CAJ   CAK  CAL  CAM  -179.48  30.0  3
 HX0  Var_18  CAI   CAJ  CAK  CAL  -179.08  30.0  3
 HX0  Var_19  CBC   CBB  CBA  CAZ   177.16  30.0  3
 HX0  Var_20  CBD   CBC  CBB  CBA   179.43  30.0  3
 HX0  Var_21  CBE   CBD  CBC  CBB   178.69  30.0  3
 HX0  Var_22  CBF   CBE  CBD  CBC   179.51  30.0  3
 HX0  Var_23  CBG   CBF  CBE  CBD   179.04  30.0  3
 HX0  Var_24  CAU   CAT  CAS  CAR   177.37  30.0  3
 HX0  Var_25  CAV   CAU  CAT  CAS   179.42  30.0  3
 HX0  Var_26  CAW   CAV  CAU  CAT   178.72  30.0  3
 HX0  Var_27  CAX   CAW  CAV  CAU   179.54  30.0  3
 HX0  Var_28  CAY   CAX  CAW  CAV   179.12  30.0  3
 HX0  Var_29  HAH1  CAH  CAG  CAF   -59.13  30.0  3
 HX0  Var_30  HAI1  CAI  CAJ  CAK   -59.34  30.0  3
 HX0  Var_31  HBG1  CBG  CBF  CBE   179.33  30.0  3
 HX0  Var_32  HAY1  CAY  CAX  CAW   -60.49  30.0  3

