# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Mon Mar 28 22:36:56 2022
#   Inital geometry file: a 195 line input string
#   Ligand name: (2~{S})-2-[(~{Z})-[1-(2-azanyl-1,3-thiazol-4-yl)-2-[[(2~{S})-3-methyl-1-oxidanylidene-3-(sulfooxyamino)butan-2-yl]amino]-2-oxidanylidene-ethylidene]amino]oxy-3-[4-[~{N}-[(3~{R})-piperidin-3-yl]carbamimidoyl]phenoxy]propanoic acid
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CC(C)(NO[S](O)(=O)=O)[C@H](NC(=O)C(=N\O[C@@H](COc1ccc(cc1)C(=N)N[C@@H]2CCCNC2)C(O)=O)/c3csc(N)n3)C=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
 VL5  VL5  '(2~{S})-2-[(~{Z})-[1-(2-azanyl-1,3-thiazol-4-yl)-2-[[(2~{S})-3-methyl-1-oxidanylidene-3-(sulfooxyamino)butan-2-yl]amino]-2-oxidanylidene-ethylidene]amino]oxy-3-[4-[~{N}-[(3~{R})-piperidin-3-yl]carbamimidoyl]phenoxy]propanoic acid'  ligand  77  45  .  2022-03-29  2022-03-29
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as OK
;

data_comp_VL5
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
 VL5  C10  C  CR6    0   0.025   -3.9884  -16.6266   -2.0884
 VL5  C11  C  CR16   0  -0.262   -3.1828  -17.3356   -2.9694
 VL5  C12  C  CR16   0  -0.369   -3.2202  -17.0980   -4.3375
 VL5  C13  C  CR6    0   0.391   -4.0848  -16.1310   -4.8459
 VL5  C14  C  CR16   0  -0.334   -4.8724  -15.3869   -3.9632
 VL5  C15  C  CR16   0  -0.252   -4.8346  -15.6472   -2.6087
 VL5  C17  C  CH2    0  -0.211   -3.5169  -16.6092   -7.1124
 VL5  C18  C  CH1    0  -0.086   -4.1265  -16.3751   -8.4762
 VL5  C19  C  C      0   0.381   -3.2368  -17.0322   -9.5659
 VL5  C2   C  CH2    0  -0.309   -0.7526  -16.2744   -1.1288
 VL5  C24  C  C      0   0.038   -7.2321  -17.2471   -9.6147
 VL5  C25  C  CR5    0   0.346   -8.1406  -16.9652  -10.7188
 VL5  C27  C  CR5    0   0.270   -8.7098  -15.9645  -12.5887
 VL5  C3   C  CH1    0  -0.081   -1.7602  -16.1668    0.0213
 VL5  C30  C  CR15   0  -0.584   -9.3689  -17.5312  -10.8516
 VL5  C31  C  C      0   0.478   -7.5436  -18.4135   -8.7056
 VL5  C34  C  CH1    0  -0.197   -8.5577  -19.0273   -6.5509
 VL5  C35  C  CT     0   0.060   -7.6213  -18.9086   -5.2919
 VL5  C36  C  CH3    0  -0.653   -7.5754  -17.4768   -4.7751
 VL5  C37  C  CH3    0  -0.665   -6.2148  -19.3553   -5.6868
 VL5  C39  C  C1     0   0.185  -10.0284  -18.8688   -6.2228
 VL5  C4   C  CH2    0  -0.448   -2.2437  -14.7235    0.1582
 VL5  C5   C  CH2    0  -0.442   -1.0522  -13.7821    0.3170
 VL5  C6   C  CH2    0  -0.313   -0.0399  -13.9980   -0.8050
 VL5  C8   C  C      0   0.296   -4.0416  -16.9781   -0.6472
 VL5  N1   N  NH1    0  -0.573    0.3820  -15.3830   -0.9541
 VL5  N26  N  N      0  -0.446   -7.7762  -16.0787  -11.6985
 VL5  N28  N  NH2    0  -0.817   -8.6131  -15.2172  -13.7079
 VL5  N33  N  NH1    0  -0.609   -8.1883  -18.0845   -7.5781
 VL5  N7   N  NH1    0  -0.636   -2.8387  -17.1642    0.0032
 VL5  N9   N  N      0  -0.632   -5.1953  -17.1752   -0.1344
 VL5  O16  O  O2     0  -0.474   -4.2411  -15.8570   -6.1529
 VL5  O20  O  OC    -1  -0.600   -2.1284  -16.4838   -9.7077
 VL5  O21  O  O      0  -0.578   -3.6971  -18.0170  -10.1599
 VL5  O22  O  O2     0  -0.403   -5.4326  -16.9298   -8.4213
 VL5  O32  O  O      0  -0.451   -7.2147  -19.5402   -9.0287
 VL5  O41  O  OC2    0  -0.534   -9.2707  -19.4842   -3.7090
 VL5  O43  O  OS    -1  -0.733   -8.8369  -20.7593   -1.6118
 VL5  O44  O  OS     0  -0.730  -10.6670  -19.1169   -1.8097
 VL5  O45  O  OS     0  -0.721   -8.3223  -18.3654   -1.6621
 VL5  S29  S  S2     0   0.188  -10.1279  -16.9409  -12.2824
 VL5  S42  S  S      0   1.575   -9.2573  -19.4246   -2.0330
 VL5  H1   H  HCR6   0   0.263   -2.5215  -18.1049   -2.5921
 VL5  H2   H  HCR6   0   0.278   -2.5802  -17.6831   -4.9830
 VL5  H3   H  HCR6   0   0.259   -5.5371  -14.6278   -4.3561
 VL5  H4   H  HCR6   0   0.251   -5.4705  -15.0811   -1.9402
 VL5  H5   H  HCH2   0   0.234   -3.5532  -17.6791   -6.8773
 VL5  H6   H  HCH2   0   0.247   -2.4684  -16.3018   -7.1282
 VL5  H7   H  HCH1   0   0.235   -4.1945  -15.2981   -8.6717
 VL5  H8   H  HCH2   0   0.228   -1.2295  -16.0195   -2.0779
 VL5  H9   H  HCH2   0   0.234   -0.3946  -17.3033   -1.2145
 VL5  H10  H  HCH1   0   0.237   -1.1993  -16.4116    0.9294
 VL5  H11  H  HCR5   0   0.303   -9.8711  -18.2341  -10.2057
 VL5  H12  H  HCH1   0   0.289   -8.4309  -20.0377   -6.9505
 VL5  H13  H  HCH3   0   0.251   -6.9537  -17.4320   -3.8834
 VL5  H14  H  HCH3   0   0.228   -7.1242  -16.8214   -5.5187
 VL5  H15  H  HCH3   0   0.239   -8.5570  -17.0774   -4.5229
 VL5  H16  H  HCH3   0   0.245   -5.5423  -19.2461   -4.8359
 VL5  H17  H  HCH3   0   0.236   -6.1997  -20.3991   -6.0070
 VL5  H18  H  HCH3   0   0.249   -5.8231  -18.7479   -6.4993
 VL5  H19  H  H      0   0.215  -10.5143  -19.7623   -5.8055
 VL5  H20  H  HCH2   0   0.224   -2.8129  -14.4391   -0.7334
 VL5  H21  H  HCH2   0   0.236   -2.9211  -14.6341    1.0115
 VL5  H22  H  HCH2   0   0.216   -0.5672  -13.9657    1.2816
 VL5  H23  H  HCH2   0   0.228   -1.3881  -12.7420    0.3272
 VL5  H24  H  HCH2   0   0.233    0.8446  -13.3775   -0.6469
 VL5  H25  H  HCH2   0   0.215   -0.4826  -13.6799   -1.7554
 VL5  H26  H  HNH1   0   0.337    0.9026  -15.6625   -0.1299
 VL5  H27  H  HNH2   0   0.408   -9.4528  -14.9395  -14.1879
 VL5  H28  H  HNH2   0   0.402   -7.8744  -14.5317  -13.7227
 VL5  H29  H  HNH1   0   0.415   -8.4498  -17.1190   -7.4449
 VL5  H30  H  HNH1   0   0.367   -8.1022  -20.7609   -4.5848
 VL5  H31  H  HNH1   0   0.374   -2.9830  -17.5394    0.9305
 VL5  H32  H  H      0   0.320   -5.1249  -17.3782    0.8603
 VL5  N23  N  N      0  -0.072   -6.1629  -16.5656   -9.4993
 VL5  N38  N  NH1    0  -0.341   -8.0057  -19.8166   -4.2193
 VL5  O40  O  O      0  -0.370  -10.6508  -17.8607   -6.4419

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
 VL5  N28  C27  single    1.349  0.020  1.349
 VL5  C27  S29  aromatic  1.749  0.020  1.749
 VL5  C27  N26  aromatic  1.295  0.020  1.295
 VL5  S29  C30  aromatic  1.724  0.020  1.724
 VL5  N26  C25  aromatic  1.371  0.020  1.371
 VL5  C30  C25  aromatic  1.359  0.020  1.359
 VL5  C25  C24  single    1.457  0.020  1.457
 VL5  O21  C19  deloc     1.239  0.020  1.239
 VL5  C24  N23  double    1.273  0.020  1.273
 VL5  C24  C31  single    1.511  0.020  1.511
 VL5  N23  O22  single    1.352  0.020  1.352
 VL5  O20  C19  deloc     1.245  0.020  1.245
 VL5  C19  C18  single    1.553  0.020  1.553
 VL5  O32  C31  double    1.217  0.020  1.217
 VL5  C31  N33  single    1.340  0.020  1.340
 VL5  O22  C18  single    1.420  0.020  1.420
 VL5  C18  C17  single    1.512  0.020  1.512
 VL5  N33  C34  single    1.442  0.020  1.442
 VL5  C34  C39  single    1.515  0.020  1.515
 VL5  C34  C35  single    1.574  0.020  1.574
 VL5  O40  C39  double    1.205  0.020  1.205
 VL5  C17  O16  single    1.418  0.020  1.418
 VL5  C37  C35  single    1.528  0.020  1.528
 VL5  O16  C13  single    1.345  0.020  1.345
 VL5  C35  C36  single    1.523  0.020  1.523
 VL5  C35  N38  single    1.457  0.020  1.457
 VL5  N38  O41  single    1.404  0.020  1.404
 VL5  C13  C12  aromatic  1.393  0.020  1.393
 VL5  C13  C14  aromatic  1.398  0.020  1.398
 VL5  O41  S42  single    1.677  0.020  1.677
 VL5  C12  C11  aromatic  1.389  0.020  1.389
 VL5  C14  C15  aromatic  1.380  0.020  1.380
 VL5  C11  C10  aromatic  1.388  0.020  1.388
 VL5  S42  O44  deloc     1.460  0.020  1.460
 VL5  S42  O45  deloc     1.461  0.020  1.461
 VL5  S42  O43  deloc     1.461  0.020  1.461
 VL5  C15  C10  aromatic  1.395  0.020  1.395
 VL5  C10  C8   single    1.484  0.020  1.484
 VL5  C2   N1   single    1.453  0.020  1.453
 VL5  C2   C3   single    1.533  0.020  1.533
 VL5  C6   N1   single    1.455  0.020  1.455
 VL5  C6   C5   single    1.527  0.020  1.527
 VL5  C8   N7   single    1.380  0.020  1.380
 VL5  C8   N9   double    1.278  0.020  1.278
 VL5  N7   C3   single    1.469  0.020  1.469
 VL5  C3   C4   single    1.528  0.020  1.528
 VL5  C4   C5   single    1.527  0.020  1.527
 VL5  C11  H1   single    0.930  0.020  1.080
 VL5  C12  H2   single    0.930  0.020  1.080
 VL5  C14  H3   single    0.930  0.020  1.080
 VL5  C15  H4   single    0.930  0.020  1.080
 VL5  C17  H5   single    0.970  0.020  1.090
 VL5  C17  H6   single    0.970  0.020  1.090
 VL5  C18  H7   single    0.970  0.020  1.090
 VL5  C2   H8   single    0.970  0.020  1.090
 VL5  C2   H9   single    0.970  0.020  1.090
 VL5  C3   H10  single    0.970  0.020  1.090
 VL5  C30  H11  single    0.930  0.020  1.080
 VL5  C34  H12  single    0.970  0.020  1.090
 VL5  C36  H13  single    0.970  0.020  1.090
 VL5  C36  H14  single    0.970  0.020  1.090
 VL5  C36  H15  single    0.970  0.020  1.090
 VL5  C37  H16  single    0.970  0.020  1.090
 VL5  C37  H17  single    0.970  0.020  1.090
 VL5  C37  H18  single    0.970  0.020  1.090
 VL5  C39  H19  single    0.930  0.020  1.080
 VL5  C4   H20  single    0.970  0.020  1.090
 VL5  C4   H21  single    0.970  0.020  1.090
 VL5  C5   H22  single    0.970  0.020  1.090
 VL5  C5   H23  single    0.970  0.020  1.090
 VL5  C6   H24  single    0.970  0.020  1.090
 VL5  C6   H25  single    0.970  0.020  1.090
 VL5  N1   H26  single    0.890  0.020  1.040
 VL5  N28  H27  single    0.890  0.020  1.040
 VL5  N28  H28  single    0.890  0.020  1.040
 VL5  N33  H29  single    0.860  0.020  1.020
 VL5  N38  H30  single    0.890  0.020  1.040
 VL5  N7   H31  single    0.890  0.020  1.040
 VL5  N9   H32  single    0.890  0.020  1.040

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
 VL5  C8   C10  C15  120.44  3.000
 VL5  C8   C10  C11  121.06  3.000
 VL5  C15  C10  C11  118.28  3.000
 VL5  H1   C11  C12  118.77  3.000
 VL5  H1   C11  C10  119.75  3.000
 VL5  C12  C11  C10  121.47  3.000
 VL5  H2   C12  C13  121.68  3.000
 VL5  H2   C12  C11  118.66  3.000
 VL5  C13  C12  C11  119.66  3.000
 VL5  O16  C13  C14  116.10  3.000
 VL5  C14  C13  C12  119.26  3.000
 VL5  O16  C13  C12  124.63  3.000
 VL5  H3   C14  C15  120.35  3.000
 VL5  H3   C14  C13  119.34  3.000
 VL5  C15  C14  C13  120.27  3.000
 VL5  H4   C15  C14  119.44  3.000
 VL5  H4   C15  C10  119.55  3.000
 VL5  C14  C15  C10  121.01  3.000
 VL5  H6   C17  H5   108.03  3.000
 VL5  H6   C17  O16  110.52  3.000
 VL5  H5   C17  O16  110.84  3.000
 VL5  H6   C17  C18  109.28  3.000
 VL5  H5   C17  C18  109.34  3.000
 VL5  O16  C17  C18  108.80  3.000
 VL5  H7   C18  O22  109.48  3.000
 VL5  H7   C18  C19  109.02  3.000
 VL5  O22  C18  C19  112.88  3.000
 VL5  H7   C18  C17  109.75  3.000
 VL5  O22  C18  C17  105.99  3.000
 VL5  C19  C18  C17  109.66  3.000
 VL5  O21  C19  O20  128.79  3.000
 VL5  O20  C19  C18  113.82  3.000
 VL5  O21  C19  C18  117.39  3.000
 VL5  H9   C2   H8   107.13  3.000
 VL5  H9   C2   N1   109.34  3.000
 VL5  H8   C2   N1   107.58  3.000
 VL5  H9   C2   C3   109.90  3.000
 VL5  H8   C2   C3   110.40  3.000
 VL5  N1   C2   C3   112.33  3.000
 VL5  N23  C24  C31  122.13  3.000
 VL5  C31  C24  C25  118.46  3.000
 VL5  N23  C24  C25  119.25  3.000
 VL5  N26  C25  C30  116.09  3.000
 VL5  C30  C25  C24  123.84  3.000
 VL5  N26  C25  C24  120.06  3.000
 VL5  S29  C27  N28  120.84  3.000
 VL5  S29  C27  N26  114.52  3.000
 VL5  N28  C27  N26  124.56  3.000
 VL5  H10  C3   N7   103.56  3.000
 VL5  H10  C3   C4   107.39  3.000
 VL5  N7   C3   C4   114.20  3.000
 VL5  H10  C3   C2   105.65  3.000
 VL5  C4   C3   C2   109.97  3.000
 VL5  N7   C3   C2   115.19  3.000
 VL5  H11  C30  S29  121.01  3.000
 VL5  H11  C30  C25  129.32  3.000
 VL5  S29  C30  C25  109.66  3.000
 VL5  O32  C31  N33  125.49  3.000
 VL5  N33  C31  C24  114.58  3.000
 VL5  O32  C31  C24  119.93  3.000
 VL5  H12  C34  N33  108.30  3.000
 VL5  H12  C34  C39  106.76  3.000
 VL5  N33  C34  C39  109.54  3.000
 VL5  H12  C34  C35  107.03  3.000
 VL5  C39  C34  C35  113.35  3.000
 VL5  N33  C34  C35  111.60  3.000
 VL5  N38  C35  C37  104.54  3.000
 VL5  N38  C35  C36  110.13  3.000
 VL5  C37  C35  C36  109.56  3.000
 VL5  N38  C35  C34  112.65  3.000
 VL5  C36  C35  C34  111.12  3.000
 VL5  C37  C35  C34  108.60  3.000
 VL5  H15  C36  H14  108.11  3.000
 VL5  H15  C36  H13  108.07  3.000
 VL5  H14  C36  H13  107.34  3.000
 VL5  H15  C36  C35  113.33  3.000
 VL5  H14  C36  C35  110.28  3.000
 VL5  H13  C36  C35  109.51  3.000
 VL5  H18  C37  H17  108.05  3.000
 VL5  H18  C37  H16  107.76  3.000
 VL5  H17  C37  H16  108.43  3.000
 VL5  H18  C37  C35  111.19  3.000
 VL5  H17  C37  C35  111.59  3.000
 VL5  H16  C37  C35  109.69  3.000
 VL5  H19  C39  O40  121.38  3.000
 VL5  H19  C39  C34  115.22  3.000
 VL5  O40  C39  C34  123.34  3.000
 VL5  H21  C4   H20  106.99  3.000
 VL5  H21  C4   C5   110.60  3.000
 VL5  H20  C4   C5   109.27  3.000
 VL5  H21  C4   C3   110.08  3.000
 VL5  H20  C4   C3   109.68  3.000
 VL5  C5   C4   C3   110.16  3.000
 VL5  H23  C5   H22  106.70  3.000
 VL5  H23  C5   C6   110.19  3.000
 VL5  H22  C5   C6   109.27  3.000
 VL5  H23  C5   C4   110.36  3.000
 VL5  H22  C5   C4   109.50  3.000
 VL5  C6   C5   C4   110.72  3.000
 VL5  H25  C6   H24  106.72  3.000
 VL5  H25  C6   N1   107.73  3.000
 VL5  H24  C6   N1   108.71  3.000
 VL5  H25  C6   C5   109.18  3.000
 VL5  H24  C6   C5   110.51  3.000
 VL5  N1   C6   C5   113.71  3.000
 VL5  N9   C8   N7   125.24  3.000
 VL5  N9   C8   C10  117.29  3.000
 VL5  N7   C8   C10  117.27  3.000
 VL5  H26  N1   C6   109.13  3.000
 VL5  H26  N1   C2   109.23  3.000
 VL5  C6   N1   C2   111.69  3.000
 VL5  C27  N26  C25  110.90  3.000
 VL5  H28  N28  H27  114.64  3.000
 VL5  H28  N28  C27  116.20  3.000
 VL5  H27  N28  C27  119.25  3.000
 VL5  H29  N33  C34  117.72  3.000
 VL5  H29  N33  C31  118.07  3.000
 VL5  C34  N33  C31  124.20  3.000
 VL5  H31  N7   C8   110.98  3.000
 VL5  H31  N7   C3   110.21  3.000
 VL5  C8   N7   C3   123.65  3.000
 VL5  H32  N9   C8   111.13  3.000
 VL5  C17  O16  C13  119.35  3.000
 VL5  N23  O22  C18  111.15  3.000
 VL5  S42  O41  N38  111.38  3.000
 VL5  C30  S29  C27   88.83  3.000
 VL5  O45  S42  O44  115.24  3.000
 VL5  O45  S42  O43  113.88  3.000
 VL5  O44  S42  O43  115.22  3.000
 VL5  O43  S42  O41  104.94  3.000
 VL5  O45  S42  O41  106.54  3.000
 VL5  O44  S42  O41   98.78  3.000
 VL5  O22  N23  C24  112.43  3.000
 VL5  H30  N38  O41  105.36  3.000
 VL5  H30  N38  C35  109.82  3.000
 VL5  O41  N38  C35  110.96  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
 VL5  CONST_01  C13  C12  C11  C10     0.00   0.0  0
 VL5  CONST_02  C13  C14  C15  C10     0.00   0.0  0
 VL5  CONST_03  C14  C13  C12  C11     0.00   0.0  0
 VL5  CONST_04  C14  C15  C10  C11     0.00   0.0  0
 VL5  CONST_05  C15  C14  C13  C12     0.00   0.0  0
 VL5  CONST_06  C15  C10  C11  C12     0.00   0.0  0
 VL5  CONST_07  S29  C27  N26  C25     0.00   0.0  0
 VL5  CONST_08  C27  S29  C30  C25     0.00   0.0  0
 VL5  CONST_09  C30  C25  N26  C27     0.00   0.0  0
 VL5  CONST_10  N26  C27  S29  C30     0.00   0.0  0
 VL5  CONST_11  S29  C30  C25  N26     0.00   0.0  0
 VL5  CONST_12  O16  C13  C12  C11   180.00   0.0  0
 VL5  CONST_13  C8   C10  C11  C12   180.00   0.0  0
 VL5  CONST_14  C8   C10  C15  C14   180.00   0.0  0
 VL5  CONST_15  O16  C13  C14  C15   180.00   0.0  0
 VL5  CONST_16  C27  N26  C25  C24   180.00   0.0  0
 VL5  CONST_17  S29  C30  C25  C24   180.00   0.0  0
 VL5  CONST_18  N28  C27  N26  C25   180.00   0.0  0
 VL5  CONST_19  N28  C27  S29  C30   180.00   0.0  0
 VL5  CONST_20  H2   C12  C11  C10   180.00   0.0  0
 VL5  CONST_21  H3   C14  C15  C10   180.00   0.0  0
 VL5  CONST_22  H4   C15  C10  C11   180.00   0.0  0
 VL5  CONST_23  H1   C11  C12  C13   180.00   0.0  0
 VL5  CONST_24  H11  C30  S29  C27   180.00   0.0  0
 VL5  CONST_29  H31  N7   C8   C10   180.00   0.0  0
 VL5  CONST_30  H32  N9   C8   C10   180.00   0.0  0
 VL5  CONST_31  C34  N33  C31  C24   180.00   0.0  0
 VL5  CONST_32  O32  C31  N33  C34     0.00   0.0  0
 VL5  CONST_33  H29  N33  C31  C24     0.00   0.0  0
 VL5  Var_01    C5   C6   N1   C2     54.73  30.0  1
 VL5  Var_02    C6   N1   C2   C3    -56.48  30.0  1
 VL5  Var_03    C6   C5   C4   C3     52.77  30.0  1
 VL5  Var_04    N1   C6   C5   C4    -53.16  30.0  1
 VL5  Var_05    N7   C8   C10  C11    47.74  30.0  2
 VL5  Var_06    N23  C24  C25  C30  -172.67  30.0  2
 VL5  Var_07    C18  C17  O16  C13   165.06  30.0  1
 VL5  Var_08    O32  C31  C24  C25    83.12  30.0  2
 VL5  Var_09    O41  N38  C35  C34   -64.93  30.0  3
 VL5  Var_10    O44  S42  O41  N38  -178.08  30.0  3
 VL5  Var_11    H16  C37  C35  C34   177.98  30.0  3
 VL5  Var_12    H13  C36  C35  C34   177.78  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
 VL5  chir_01  C18  C19  O22  C17  negativ
 VL5  chir_02  C3   C2   N7   C4   positiv
 VL5  chir_03  C34  N33  C39  C35  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
 VL5  plan-1  C24  0.020
 VL5  plan-1  C25  0.020
 VL5  plan-1  C27  0.020
 VL5  plan-1  C30  0.020
 VL5  plan-1  N26  0.020
 VL5  plan-1  N28  0.020
 VL5  plan-1  S29  0.020
 VL5  plan-1  H11  0.020
 VL5  plan-2  C24  0.020
 VL5  plan-2  C25  0.020
 VL5  plan-2  C31  0.020
 VL5  plan-2  O22  0.020
 VL5  plan-2  N23  0.020
 VL5  plan-3  C34  0.020
 VL5  plan-3  C39  0.020
 VL5  plan-3  H19  0.020
 VL5  plan-3  O40  0.020
 VL5  plan-4  C10  0.020
 VL5  plan-4  C11  0.020
 VL5  plan-4  C12  0.020
 VL5  plan-4  C13  0.020
 VL5  plan-4  C14  0.020
 VL5  plan-4  C15  0.020
 VL5  plan-4  C8   0.020
 VL5  plan-4  O16  0.020
 VL5  plan-4  H1   0.020
 VL5  plan-4  H2   0.020
 VL5  plan-4  H3   0.020
 VL5  plan-4  H4   0.020
 VL5  plan-5  C24  0.020
 VL5  plan-5  C31  0.020
 VL5  plan-5  C34  0.020
 VL5  plan-5  N33  0.020
 VL5  plan-5  O32  0.020
 VL5  plan-5  H29  0.020
 VL5  plan-6  C27  0.020
 VL5  plan-6  N28  0.020
 VL5  plan-6  H27  0.020
 VL5  plan-6  H28  0.020
 VL5  plan-7  C10  0.020
 VL5  plan-7  C3   0.020
 VL5  plan-7  C8   0.020
 VL5  plan-7  N7   0.020
 VL5  plan-7  N9   0.020
 VL5  plan-7  H31  0.020
 VL5  plan-7  H32  0.020
 VL5  plan-8  C18  0.020
 VL5  plan-8  C19  0.020
 VL5  plan-8  O20  0.020
 VL5  plan-8  O21  0.020

