# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Mon Nov 21 21:47:12 2022
#   Inital geometry file: a 151 line input string
#   Ligand name: (2~{R},4~{S})-2-[(1~{R})-2-butoxy-1-[(5-methyl-3-phenyl-1,2-oxazol-4-yl)carbonylamino]-2-oxidanylidene-ethyl]-5,5-dimethyl-1,3-thiazolidin-3-ium-4-carboxylic acid
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CCCCOC(=O)[C@@H](NC(=O)c1c(C)onc1c2ccccc2)[C@@H]3[NH2+][C@@H](C(O)=O)C(C)(C)S3
#
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
 V3H  V3H  "(2R,4S)-2-[(1R)-2-butoxy-1-[(5-methyl-3-phenyl-1,2-oxazol-4-yl)carbonylamino]-2-oxidanylidene-ethyl]-5,5-dimethyl-1,3-thiazolidin-3-ium-4-carboxylic acid"  ligand  63  33  .  2023-02-16  2023-02-16
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as OK
;

data_comp_V3H
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
 V3H  C1    C  CH3   0  -0.658   0.2989  -35.8937  28.6613
 V3H  C2    C  CH2   0  -0.433   1.5237  -35.5844  29.5090
 V3H  C3    C  CH2   0  -0.451   1.6055  -34.1099  29.8875
 V3H  C4    C  CH2   0  -0.193   2.8286  -33.8373  30.7324
 V3H  C     C  C     0   0.599   3.7785  -31.8540  31.7695
 V3H  SAR   S  S2    0   0.172   5.0575  -34.4655  34.7338
 V3H  CAW   C  CR6   0   0.063   9.7679  -32.8662  34.6935
 V3H  CA    C  CH1   0  -0.294   4.7533  -32.7314  32.5663
 V3H  CAY   C  CR5   0  -0.328   8.3240  -31.6736  32.8782
 V3H  CAX   C  CR5   0   0.276   9.4927  -31.8473  33.6752
 V3H  N     N  NH1   0  -0.658   5.9550  -31.9929  32.8154
 V3H  OXT   O  O2    0  -0.422   2.8298  -32.4344  31.0674
 V3H  O     O  O     0  -0.403   3.8411  -30.6552  31.8246
 V3H  OAF   O  O     0  -0.434   7.3137  -33.7945  32.6988
 V3H  CAL   C  CR16  0  -0.296   8.7695  -33.2625  35.5815
 V3H  CAJ   C  CR16  0  -0.246   9.0394  -34.2126  36.5541
 V3H  CAI   C  CR16  0  -0.251  10.3057  -34.7754  36.6486
 V3H  CAK   C  CR16  0  -0.241  11.3040  -34.3817  35.7673
 V3H  CAM   C  CR16  0  -0.281  11.0386  -33.4296  34.7946
 V3H  NAN   N  N     0  -0.162  10.3639  -30.9168  33.4143
 V3H  OAQ   O  O     0  -0.328   9.8157  -30.1368  32.4417
 V3H  CAV   C  CR5   0   0.457   8.6017  -30.5763  32.1227
 V3H  CAA   C  CH3   0  -0.766   7.8646  -29.8535  31.0624
 V3H  CB    C  CR15  0  -0.228   4.0840  -33.2284  33.8616
 V3H  NAP   N  N     1  -0.686   3.8896  -32.1319  34.8716
 V3H  CBB   C  CR15  0  -0.122   3.9883  -32.6427  36.2808
 V3H  CAT   C  C     0   0.564   2.8090  -32.0909  37.0639
 V3H  OAH   O  OH1   0  -0.561   2.9599  -32.3034  38.3491
 V3H  OAE   O  O     0  -0.405   1.8738  -31.5457  36.5411
 V3H  CBC   C  CR5   0  -0.284   4.0607  -34.1891  36.2462
 V3H  CAB   C  CH3   0  -0.647   4.8454  -34.7386  37.4295
 V3H  CAC   C  CH3   0  -0.652   2.6949  -34.8610  36.1426
 V3H  H1    H  HCH3  0   0.231   0.2556  -36.9512  28.4008
 V3H  H2    H  HCH3  0   0.220  -0.6216  -35.6449  29.1917
 V3H  H3    H  HCH3  0   0.220   0.3092  -35.3234  27.7311
 V3H  H4    H  HCH2  0   0.224   1.5046  -36.1925  30.4179
 V3H  H5    H  HCH2  0   0.224   2.4281  -35.8735  28.9663
 V3H  H6    H  HCH2  0   0.239   1.6385  -33.4967  28.9829
 V3H  H7    H  HCH2  0   0.237   0.7077  -33.8217  30.4411
 V3H  H8    H  HCH2  0   0.247   2.7983  -34.4483  31.6376
 V3H  H9    H  HCH2  0   0.260   3.7409  -34.0786  30.1814
 V3H  HA    H  HCH1  0   0.354   5.0069  -33.6287  31.9955
 V3H  HN    H  HNH1  0   0.430   5.8942  -30.9844  32.8512
 V3H  HAL   H  HCR6  0   0.254   7.7814  -32.8213  35.5291
 V3H  HAJ   H  HCR6  0   0.267   8.2594  -34.5107  37.2424
 V3H  HAI   H  HCR6  0   0.262  10.5132  -35.5195  37.4065
 V3H  HAK   H  HCR6  0   0.262  12.2912  -34.8198  35.8335
 V3H  HAM   H  HCR6  0   0.259  11.8161  -33.1356  34.1014
 V3H  HAAB  H  HCH3  0   0.284   8.5098  -29.6584  30.2064
 V3H  HAA   H  HCH3  0   0.268   7.0113  -30.4340  30.7208
 V3H  HAAA  H  HCH3  0   0.283   7.4971  -28.8944  31.4308
 V3H  HB    H  HCR5  0   0.359   3.0900  -33.6194  33.6453
 V3H  HNAQ  H  H     0   0.484   4.6025  -31.4077  34.7460
 V3H  HNAP  H  H     0   0.483   2.9777  -31.6719  34.7410
 V3H  HBB   H  HCR5  0   0.373   4.9196  -32.2530  36.6941
 V3H  HOAH  H  HOH1  0   0.502   2.1921  -31.9817  38.8505
 V3H  HABA  H  HCH3  0   0.267   4.2981  -34.5817  38.3574
 V3H  HABB  H  HCH3  0   0.264   4.9896  -35.8122  37.3117
 V3H  HAB   H  HCH3  0   0.266   5.8235  -34.2664  37.5207
 V3H  HAC   H  HCH3  0   0.260   2.1319  -34.7376  37.0697
 V3H  HACA  H  HCH3  0   0.261   2.0792  -34.4752  35.3303
 V3H  HACB  H  HCH3  0   0.274   2.8279  -35.9294  35.9830
 V3H  CAU   C  C     0   0.481   7.1731  -32.5906  32.7866

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
 V3H  C1   C2    single    1.521  0.020  1.521
 V3H  C2   C3    single    1.525  0.020  1.525
 V3H  C3   C4    single    1.511  0.020  1.511
 V3H  C4   OXT   single    1.442  0.020  1.442
 V3H  CAA  CAV   single    1.480  0.020  1.480
 V3H  OXT  C     single    1.315  0.020  1.315
 V3H  O    C     double    1.202  0.020  1.202
 V3H  C    CA    single    1.535  0.020  1.535
 V3H  CAV  OAQ   aromatic  1.330  0.020  1.330
 V3H  CAV  CAY   aromatic  1.361  0.020  1.361
 V3H  OAF  CAU   double    1.215  0.020  1.215
 V3H  OAQ  NAN   aromatic  1.362  0.020  1.362
 V3H  CAU  CAY   single    1.474  0.020  1.474
 V3H  CAU  N     single    1.357  0.020  1.357
 V3H  CAY  CAX   aromatic  1.425  0.020  1.425
 V3H  CA   N     single    1.432  0.020  1.432
 V3H  CA   CB    single    1.540  0.020  1.540
 V3H  NAN  CAX   aromatic  1.301  0.020  1.301
 V3H  CAX  CAW   single    1.467  0.020  1.467
 V3H  CB   NAP   single    1.503  0.020  1.503
 V3H  CB   SAR   single    1.800  0.020  1.800
 V3H  CAM  CAW   aromatic  1.394  0.020  1.394
 V3H  CAM  CAK   aromatic  1.387  0.020  1.387
 V3H  CAW  CAL   aromatic  1.394  0.020  1.394
 V3H  NAP  CBB   single    1.502  0.020  1.502
 V3H  SAR  CBC   single    1.832  0.020  1.832
 V3H  CAK  CAI   aromatic  1.389  0.020  1.389
 V3H  CAL  CAJ   aromatic  1.386  0.020  1.386
 V3H  CAI  CAJ   aromatic  1.389  0.020  1.389
 V3H  CBB  CBC   single    1.548  0.020  1.548
 V3H  CBB  CAT   single    1.519  0.020  1.519
 V3H  OAE  CAT   double    1.202  0.020  1.202
 V3H  CBC  CAC   single    1.526  0.020  1.526
 V3H  CBC  CAB   single    1.522  0.020  1.522
 V3H  CAT  OAH   single    1.311  0.020  1.311
 V3H  C1   H1    single    0.970  0.020  1.090
 V3H  C1   H2    single    0.970  0.020  1.090
 V3H  C1   H3    single    0.970  0.020  1.090
 V3H  C2   H4    single    0.970  0.020  1.090
 V3H  C2   H5    single    0.970  0.020  1.090
 V3H  C3   H6    single    0.970  0.020  1.090
 V3H  C3   H7    single    0.970  0.020  1.090
 V3H  C4   H8    single    0.970  0.020  1.090
 V3H  C4   H9    single    0.970  0.020  1.090
 V3H  CA   HA    single    0.970  0.020  1.090
 V3H  N    HN    single    0.860  0.020  1.020
 V3H  CAL  HAL   single    0.930  0.020  1.080
 V3H  CAJ  HAJ   single    0.930  0.020  1.080
 V3H  CAI  HAI   single    0.930  0.020  1.080
 V3H  CAK  HAK   single    0.930  0.020  1.080
 V3H  CAM  HAM   single    0.930  0.020  1.080
 V3H  CAA  HAAB  single    0.970  0.020  1.090
 V3H  CAA  HAA   single    0.970  0.020  1.090
 V3H  CAA  HAAA  single    0.970  0.020  1.090
 V3H  CB   HB    single    0.970  0.020  1.090
 V3H  NAP  HNAQ  single    0.890  0.020  1.040
 V3H  NAP  HNAP  single    0.890  0.020  1.040
 V3H  CBB  HBB   single    0.970  0.020  1.090
 V3H  OAH  HOAH  single    0.850  0.020  0.980
 V3H  CAB  HABA  single    0.970  0.020  1.090
 V3H  CAB  HABB  single    0.970  0.020  1.090
 V3H  CAB  HAB   single    0.970  0.020  1.090
 V3H  CAC  HAC   single    0.970  0.020  1.090
 V3H  CAC  HACA  single    0.970  0.020  1.090
 V3H  CAC  HACB  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
 V3H  H3    C1   H2    107.65  3.000
 V3H  H3    C1   H1    107.69  3.000
 V3H  H2    C1   H1    107.70  3.000
 V3H  H3    C1   C2    111.16  3.000
 V3H  H2    C1   C2    111.22  3.000
 V3H  H1    C1   C2    111.24  3.000
 V3H  H5    C2   H4    106.24  3.000
 V3H  H5    C2   C3    109.54  3.000
 V3H  H4    C2   C3    109.41  3.000
 V3H  H5    C2   C1    109.61  3.000
 V3H  H4    C2   C1    109.63  3.000
 V3H  C3    C2   C1    112.22  3.000
 V3H  H7    C3   H6    107.21  3.000
 V3H  H7    C3   C4    109.50  3.000
 V3H  H6    C3   C4    109.69  3.000
 V3H  H7    C3   C2    109.67  3.000
 V3H  H6    C3   C2    109.79  3.000
 V3H  C4    C3   C2    110.90  3.000
 V3H  H9    C4   H8    108.51  3.000
 V3H  H9    C4   OXT   109.34  3.000
 V3H  H8    C4   OXT   110.58  3.000
 V3H  H9    C4   C3    110.73  3.000
 V3H  H8    C4   C3    109.87  3.000
 V3H  OXT   C4   C3    107.82  3.000
 V3H  O     C    OXT   120.15  3.000
 V3H  O     C    CA    120.89  3.000
 V3H  OXT   C    CA    118.89  3.000
 V3H  CBC   SAR  CB     90.12  3.000
 V3H  CAM   CAW  CAL   119.47  3.000
 V3H  CAL   CAW  CAX   120.37  3.000
 V3H  CAM   CAW  CAX   120.15  3.000
 V3H  HA    CA   CB    105.96  3.000
 V3H  HA    CA   N     108.63  3.000
 V3H  CB    CA   N     112.62  3.000
 V3H  HA    CA   C     110.21  3.000
 V3H  CB    CA   C     110.19  3.000
 V3H  N     CA   C     109.17  3.000
 V3H  CAV   CAY  CAX   103.97  3.000
 V3H  CAX   CAY  CAU   126.80  3.000
 V3H  CAV   CAY  CAU   128.78  3.000
 V3H  NAN   CAX  CAY   110.48  3.000
 V3H  NAN   CAX  CAW   120.69  3.000
 V3H  CAY   CAX  CAW   128.82  3.000
 V3H  HN    N    CAU   119.62  3.000
 V3H  HN    N    CA    118.03  3.000
 V3H  CAU   N    CA    121.48  3.000
 V3H  C     OXT  C4    123.63  3.000
 V3H  HAL   CAL  CAJ   119.38  3.000
 V3H  HAL   CAL  CAW   120.45  3.000
 V3H  CAJ   CAL  CAW   120.16  3.000
 V3H  HAJ   CAJ  CAI   120.15  3.000
 V3H  HAJ   CAJ  CAL   119.65  3.000
 V3H  CAI   CAJ  CAL   120.20  3.000
 V3H  HAI   CAI  CAK   120.11  3.000
 V3H  HAI   CAI  CAJ   120.07  3.000
 V3H  CAK   CAI  CAJ   119.82  3.000
 V3H  HAK   CAK  CAM   119.70  3.000
 V3H  HAK   CAK  CAI   120.15  3.000
 V3H  CAM   CAK  CAI   120.15  3.000
 V3H  HAM   CAM  CAK   119.88  3.000
 V3H  HAM   CAM  CAW   119.91  3.000
 V3H  CAK   CAM  CAW   120.19  3.000
 V3H  OAQ   NAN  CAX   106.45  3.000
 V3H  CAV   OAQ  NAN   110.45  3.000
 V3H  CAA   CAV  OAQ   117.72  3.000
 V3H  OAQ   CAV  CAY   108.64  3.000
 V3H  CAA   CAV  CAY   133.63  3.000
 V3H  HAAA  CAA  HAA   108.12  3.000
 V3H  HAAA  CAA  HAAB  107.89  3.000
 V3H  HAA   CAA  HAAB  108.27  3.000
 V3H  HAAA  CAA  CAV   110.80  3.000
 V3H  HAA   CAA  CAV   110.81  3.000
 V3H  HAAB  CAA  CAV   110.82  3.000
 V3H  HB    CB   NAP   106.09  3.000
 V3H  HB    CB   CA    110.19  3.000
 V3H  NAP   CB   CA    112.69  3.000
 V3H  HB    CB   SAR   110.06  3.000
 V3H  NAP   CB   SAR   104.22  3.000
 V3H  CA    CB   SAR   113.22  3.000
 V3H  HNAP  NAP  HNAQ  106.57  3.000
 V3H  HNAP  NAP  CBB   109.21  3.000
 V3H  HNAQ  NAP  CBB   108.05  3.000
 V3H  HNAP  NAP  CB    110.80  3.000
 V3H  HNAQ  NAP  CB    110.09  3.000
 V3H  CBB   NAP  CB    111.94  3.000
 V3H  HBB   CBB  CBC   108.98  3.000
 V3H  HBB   CBB  CAT   109.73  3.000
 V3H  CBC   CBB  CAT   114.24  3.000
 V3H  HBB   CBB  NAP   106.86  3.000
 V3H  CAT   CBB  NAP   108.00  3.000
 V3H  CBC   CBB  NAP   108.77  3.000
 V3H  OAE   CAT  OAH   126.11  3.000
 V3H  OAH   CAT  CBB   110.91  3.000
 V3H  OAE   CAT  CBB   122.98  3.000
 V3H  HOAH  OAH  CAT   111.16  3.000
 V3H  CAC   CBC  CAB   110.81  3.000
 V3H  CAB   CBC  CBB   111.54  3.000
 V3H  CAC   CBC  CBB   113.54  3.000
 V3H  CAB   CBC  SAR   107.86  3.000
 V3H  CAC   CBC  SAR   111.38  3.000
 V3H  CBB   CBC  SAR   101.22  3.000
 V3H  HAB   CAB  HABB  108.49  3.000
 V3H  HAB   CAB  HABA  108.51  3.000
 V3H  HABB  CAB  HABA  107.51  3.000
 V3H  HAB   CAB  CBC   111.78  3.000
 V3H  HABB  CAB  CBC   109.87  3.000
 V3H  HABA  CAB  CBC   110.57  3.000
 V3H  HACB  CAC  HACA  107.89  3.000
 V3H  HACB  CAC  HAC   107.37  3.000
 V3H  HACA  CAC  HAC   107.56  3.000
 V3H  HACB  CAC  CBC   109.44  3.000
 V3H  HACA  CAC  CBC   113.61  3.000
 V3H  HAC   CAC  CBC   110.75  3.000
 V3H  OAF   CAU  N     122.80  3.000
 V3H  N     CAU  CAY   115.17  3.000
 V3H  OAF   CAU  CAY   122.03  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
 V3H  CONST_01  CAV   CAY  CAX  CAW   180.00   0.0  0
 V3H  CONST_02  OAQ   NAN  CAX  CAW   180.00   0.0  0
 V3H  CONST_03  CAI   CAK  CAM  CAW     0.00   0.0  0
 V3H  CONST_04  CAI   CAJ  CAL  CAW     0.00   0.0  0
 V3H  CONST_05  NAN   OAQ  CAV  CAY     0.00   0.0  0
 V3H  CONST_06  OAQ   NAN  CAX  CAY     0.00   0.0  0
 V3H  CONST_09  OAQ   CAV  CAY  CAX     0.00   0.0  0
 V3H  CONST_10  CAV   OAQ  NAN  CAX     0.00   0.0  0
 V3H  CONST_11  CAK   CAM  CAW  CAX   180.00   0.0  0
 V3H  CONST_12  CAJ   CAL  CAW  CAX   180.00   0.0  0
 V3H  CONST_14  CAK   CAM  CAW  CAL     0.00   0.0  0
 V3H  CONST_15  CAK   CAI  CAJ  CAL     0.00   0.0  0
 V3H  CONST_16  CAM   CAW  CAL  CAJ     0.00   0.0  0
 V3H  CONST_17  CAM   CAK  CAI  CAJ     0.00   0.0  0
 V3H  CONST_19  CAV   CAY  CAX  NAN     0.00   0.0  0
 V3H  CONST_20  CAU   CAY  CAX  CAW     0.00   0.0  0
 V3H  CONST_21  OAQ   CAV  CAY  CAU   180.00   0.0  0
 V3H  CONST_22  NAN   CAX  CAY  CAU   180.00   0.0  0
 V3H  CONST_23  CAA   CAV  CAY  CAX   180.00   0.0  0
 V3H  CONST_24  CAA   CAV  OAQ  NAN   180.00   0.0  0
 V3H  CONST_25  HAK   CAK  CAM  CAW   180.00   0.0  0
 V3H  CONST_26  HAJ   CAJ  CAL  CAW   180.00   0.0  0
 V3H  CONST_27  HAM   CAM  CAW  CAX     0.00   0.0  0
 V3H  CONST_28  HAL   CAL  CAW  CAX     0.00   0.0  0
 V3H  CONST_29  HAM   CAM  CAW  CAL   180.00   0.0  0
 V3H  CONST_30  HAI   CAI  CAJ  CAL   180.00   0.0  0
 V3H  CONST_31  HAK   CAK  CAI  CAJ   180.00   0.0  0
 V3H  CONST_32  HAM   CAM  CAK  CAI   180.00   0.0  0
 V3H  CONST_33  HAL   CAL  CAJ  CAI   180.00   0.0  0
 V3H  CONST_34  HAJ   CAJ  CAI  CAK   180.00   0.0  0
 V3H  CONST_35  HAL   CAL  CAW  CAM   180.00   0.0  0
 V3H  CONST_36  HAI   CAI  CAK  CAM   180.00   0.0  0
 V3H  CONST_37  CAY   CAU  N    CA    180.00   0.0  0
 V3H  CONST_38  HN    N    CAU  CAY     0.00   0.0  0
 V3H  CONST_39  HOAH  OAH  CAT  CBB   180.00   0.0  0
 V3H  CONST_40  OAF   CAU  N    CA      0.00   0.0  0
 V3H  CONST_41  HN    N    CAU  OAF   180.00   0.0  0
 V3H  CONST_42  HOAH  OAH  CAT  OAE     0.00   0.0  0
 V3H  Var_01    CBB   CBC  SAR  CB    -44.36  30.0  1
 V3H  Var_02    CAC   CBC  SAR  CB     76.64  30.0  1
 V3H  Var_03    CAB   CBC  SAR  CB   -161.57  30.0  1
 V3H  Var_04    OAF   CAU  CAY  CAX   -43.44  30.0  2
 V3H  Var_05    N     CAU  CAY  CAX   136.20  30.0  2
 V3H  Var_06    CAV   CAY  CAU  N     -52.79  30.0  2
 V3H  Var_07    CAV   CAY  CAU  OAF   127.57  30.0  2
 V3H  Var_08    HAC   CAC  CBC  SAR   176.82  30.0  3
 V3H  Var_09    HACA  CAC  CBC  SAR   -62.01  30.0  3
 V3H  Var_10    HACB  CAC  CBC  SAR    58.64  30.0  3
 V3H  Var_11    HABA  CAB  CBC  SAR   179.06  30.0  3
 V3H  Var_12    HABB  CAB  CBC  SAR   -62.44  30.0  3
 V3H  Var_13    HAB   CAB  CBC  SAR    58.06  30.0  3
 V3H  Var_14    HAAB  CAA  CAV  CAY  -132.39  30.0  2
 V3H  Var_15    HAA   CAA  CAV  CAY   -12.16  30.0  2
 V3H  Var_16    HAAA  CAA  CAV  CAY   107.87  30.0  2
 V3H  Var_17    HAAB  CAA  CAV  OAQ    45.82  30.0  2
 V3H  Var_18    HAA   CAA  CAV  OAQ   166.05  30.0  2
 V3H  Var_19    HAAA  CAA  CAV  OAQ   -73.92  30.0  2
 V3H  Var_20    HAC   CAC  CBC  CBB   -69.70  30.0  3
 V3H  Var_21    HACA  CAC  CBC  CBB    51.47  30.0  3
 V3H  Var_22    HACB  CAC  CBC  CBB   172.12  30.0  3
 V3H  Var_23    HABA  CAB  CBC  CBB    68.76  30.0  3
 V3H  Var_24    HABB  CAB  CBC  CBB  -172.74  30.0  3
 V3H  Var_25    HAB   CAB  CBC  CBB   -52.25  30.0  3
 V3H  Var_26    HAC   CAC  CBC  CAB    56.74  30.0  3
 V3H  Var_27    HACA  CAC  CBC  CAB   177.92  30.0  3
 V3H  Var_28    HACB  CAC  CBC  CAB   -61.43  30.0  3
 V3H  Var_29    HABA  CAB  CBC  CAC   -58.79  30.0  3
 V3H  Var_30    HABB  CAB  CBC  CAC    59.71  30.0  3
 V3H  Var_31    HAB   CAB  CBC  CAC  -179.79  30.0  3
 V3H  Var_32    C4    C3   C2   C1    179.78  30.0  3
 V3H  Var_33    OXT   C4   C3   C2   -179.17  30.0  3
 V3H  Var_34    C     OXT  C4   C3   -178.22  30.0  3
 V3H  Var_35    O     C    OXT  C4    167.47  30.0  3
 V3H  Var_36    CA    C    OXT  C4    -15.50  30.0  3
 V3H  Var_37    H6    C3   C2   C1    -58.83  30.0  3
 V3H  Var_38    H7    C3   C2   C1     58.72  30.0  3
 V3H  Var_39    H8    C4   C3   C2    -58.59  30.0  3
 V3H  Var_40    H9    C4   C3   C2     61.25  30.0  3
 V3H  Var_41    H1    C1   C2   C3   -179.94  30.0  3
 V3H  Var_42    H2    C1   C2   C3    -59.89  30.0  3
 V3H  Var_43    H3    C1   C2   C3     60.05  30.0  3
 V3H  Var_44    H4    C2   C3   C4     57.86  30.0  2
 V3H  Var_45    H5    C2   C3   C4    -58.23  30.0  2
 V3H  Var_46    H8    C4   OXT  C      61.64  30.0  2
 V3H  Var_47    H9    C4   OXT  C     -57.77  30.0  2
 V3H  Var_48    H6    C3   C4   OXT    59.39  30.0  1
 V3H  Var_49    H7    C3   C4   OXT   -58.01  30.0  1

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
 V3H  chir_01  CA   C    N    CB   negativ
 V3H  chir_02  CB   SAR  NAP  CA   negativ
 V3H  chir_03  CBB  NAP  CAT  CBC  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
 V3H  plan-1  CAW   0.020
 V3H  plan-1  CAY   0.020
 V3H  plan-1  CAX   0.020
 V3H  plan-1  NAN   0.020
 V3H  plan-1  OAQ   0.020
 V3H  plan-1  CAV   0.020
 V3H  plan-1  CAA   0.020
 V3H  plan-1  CAU   0.020
 V3H  plan-2  CAW   0.020
 V3H  plan-2  CAX   0.020
 V3H  plan-2  CAL   0.020
 V3H  plan-2  CAJ   0.020
 V3H  plan-2  CAI   0.020
 V3H  plan-2  CAK   0.020
 V3H  plan-2  CAM   0.020
 V3H  plan-2  HAL   0.020
 V3H  plan-2  HAJ   0.020
 V3H  plan-2  HAI   0.020
 V3H  plan-2  HAK   0.020
 V3H  plan-2  HAM   0.020
 V3H  plan-3  CA    0.020
 V3H  plan-3  CAY   0.020
 V3H  plan-3  N     0.020
 V3H  plan-3  OAF   0.020
 V3H  plan-3  HN    0.020
 V3H  plan-3  CAU   0.020
 V3H  plan-4  CBB   0.020
 V3H  plan-4  CAT   0.020
 V3H  plan-4  OAH   0.020
 V3H  plan-4  OAE   0.020
 V3H  plan-4  HOAH  0.020
 V3H  plan-5  C     0.020
 V3H  plan-5  CA    0.020
 V3H  plan-5  OXT   0.020
 V3H  plan-5  O     0.020

