# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Sun May 10 07:50:39 2020
#   Inital geometry file: a 181 line input string
#   Ligand name: N-(3-methylbutanoyl)-L-valyl-N-[(1S,2S)-4-ethoxy-2-hydroxy-1-(2-methylpropyl)-4-oxobutyl]-L-valinamide
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CCOC(=O)C[C@H](O)[C@H](CC(C)C)NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)CC(C)C)C(C)C)C(C)C
#
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
 IVS  IVS  N-(3-methylbutanoyl)-L-valyl-N-[(1S,2S)-4-ethoxy-2-hydroxy-1-(2-methylpropyl)-4-oxobutyl]-L-valinamide  ligand  81  34  .  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_IVS
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
 IVS  C57   C  CH2   0  -0.183  -1.9348  -0.8064    7.7169
 IVS  O56   O  O2    0  -0.452  -1.5137  -0.7508    6.3434
 IVS  C53   C  C     0   0.608  -0.2157  -0.7585    6.0873
 IVS  O75   O  O     0  -0.457   0.6350  -0.8013    6.9423
 IVS  C52   C  CH2   0  -0.614   0.0741  -0.7347    4.6082
 IVS  C51   C  CH1   0   0.049   1.2262   0.2121    4.2858
 IVS  O72   O  OH1   0  -0.658   0.9258   1.5276    4.6926
 IVS  C23   C  CH1   0  -0.128   1.6350   0.1307    2.8097
 IVS  C58   C  CH2   0  -0.417   2.9024   0.9307    2.5197
 IVS  N22   N  NH1   0  -0.649   0.5616   0.5776    1.9370
 IVS  C21   C  C     0   0.574  -0.1870  -0.2458    1.1840
 IVS  O19   O  O     0  -0.482  -0.1430  -1.4640    1.2629
 IVS  C20   C  CH1   0  -0.202  -1.1224   0.4469    0.1963
 IVS  N19   N  NH1   0  -0.635  -1.0709  -0.2972   -1.0412
 IVS  C18   C  C     0   0.556  -0.8139   0.2614   -2.2332
 IVS  O36   O  O     0  -0.487  -0.7289   1.4681   -2.4105
 IVS  C17   C  CH1   0  -0.188  -0.5941  -0.7265   -3.3732
 IVS  N16   N  NH1   0  -0.635  -0.9068  -0.0485   -4.6060
 IVS  C12   C  C     0   0.539  -1.3161  -0.6828   -5.7174
 IVS  O15   O  O     0  -0.504  -1.4905  -1.8945   -5.7640
 IVS  C10   C  CH2   0  -0.542  -1.5282   0.1984   -6.9265
 IVS  C2    C  CH1   0  -0.238  -0.5201  -0.1150   -8.0387
 IVS  C6    C  CH3   0  -0.652  -0.8427   0.7020   -9.2842
 IVS  C76   C  CH3   0  -0.688  -3.4436  -0.7745    7.7365
 IVS  C60   C  CH1   0  -0.235   3.3939   0.8565    1.0718
 IVS  C67   C  CH3   0  -0.650   4.6126   1.7566    0.8934
 IVS  C63   C  CH3   0  -0.664   3.7173  -0.5694    0.6363
 IVS  C38   C  CH1   0  -0.231  -2.5611   0.5925    0.7331
 IVS  C40   C  CH3   0  -0.665  -3.2377  -0.7384    1.0405
 IVS  C44   C  CH3   0  -0.673  -2.6121   1.5294    1.9346
 IVS  C25   C  CH1   0  -0.235   0.8496  -1.2911   -3.3837
 IVS  C27   C  CH3   0  -0.666   1.9100  -0.1986   -3.4412
 IVS  C31   C  CH3   0  -0.686   1.1196  -2.2525   -2.2314
 IVS  C1    C  CH3   0  -0.662   0.9116   0.1399   -7.5798
 IVS  H571  H  HCH2  0   0.236  -1.5190   0.0437    8.2614
 IVS  H572  H  HCH2  0   0.236  -1.5571  -1.7203    8.1798
 IVS  H521  H  HCH2  0   0.293   0.3359  -1.7528    4.3045
 IVS  H522  H  HCH2  0   0.257  -0.8267  -0.4668    4.0520
 IVS  H511  H  HCH1  0   0.250   2.0964  -0.0916    4.8738
 IVS  HO72  H  HOH1  0   0.440   0.1445   1.8311    4.2165
 IVS  H231  H  HCH1  0   0.264   1.8165  -0.9223    2.5883
 IVS  H581  H  HCH2  0   0.235   2.7375   1.9786    2.7899
 IVS  H582  H  HCH2  0   0.233   3.6926   0.5639    3.1835
 IVS  H221  H  HNH1  0   0.402   0.5263   1.5639    1.7273
 IVS  H201  H  HCH1  0   0.282  -0.7493   1.4503   -0.0186
 IVS  H191  H  HNH1  0   0.408  -1.1215  -1.3023   -0.9745
 IVS  H171  H  HCH1  0   0.282  -1.2837  -1.5684   -3.2631
 IVS  H161  H  HNH1  0   0.397  -0.7689   0.9497   -4.6302
 IVS  H101  H  HCH2  0   0.264  -2.5427   0.0219   -7.2938
 IVS  H102  H  HCH2  0   0.240  -1.4638   1.2583   -6.6640
 IVS  HC21  H  HCH1  0   0.229  -0.6207  -1.1753   -8.2904
 IVS  HC61  H  HCH3  0   0.229  -0.1534   0.4635  -10.0959
 IVS  HC62  H  HCH3  0   0.228  -1.8555   0.5072   -9.6415
 IVS  HC63  H  HCH3  0   0.216  -0.7593   1.7731   -9.0852
 IVS  H761  H  HCH3  0   0.239  -3.7871  -0.8167    8.7698
 IVS  H762  H  HCH3  0   0.236  -3.8315   0.1422    7.2925
 IVS  H763  H  HCH3  0   0.236  -3.8698  -1.6269    7.2076
 IVS  H601  H  HCH1  0   0.213   2.6022   1.2396    0.4179
 IVS  H671  H  HCH3  0   0.227   4.9494   1.7605   -0.1445
 IVS  H672  H  HCH3  0   0.225   4.3941   2.7878    1.1769
 IVS  H673  H  HCH3  0   0.214   5.4473   1.4126    1.5093
 IVS  H631  H  HCH3  0   0.218   4.4955  -1.0023    1.2698
 IVS  H632  H  HCH3  0   0.229   2.8496  -1.2287    0.6798
 IVS  H633  H  HCH3  0   0.229   4.0800  -0.5850   -0.3930
 IVS  H381  H  HCH1  0   0.250  -3.1131   1.0704   -0.0825
 IVS  H401  H  HCH3  0   0.238  -4.2915  -0.5725    1.2663
 IVS  H402  H  HCH3  0   0.230  -3.1928  -1.4271    0.1965
 IVS  H403  H  HCH3  0   0.223  -2.7938  -1.2355    1.9043
 IVS  H441  H  HCH3  0   0.214  -2.1157   1.1038    2.8089
 IVS  H442  H  HCH3  0   0.237  -2.1442   2.4915    1.7183
 IVS  H443  H  HCH3  0   0.247  -3.6459   1.7247    2.2192
 IVS  H251  H  HCH1  0   0.250   0.9060  -1.8735   -4.3083
 IVS  H271  H  HCH3  0   0.238   2.8982  -0.6439   -3.5602
 IVS  H272  H  HCH3  0   0.232   1.7570   0.4831   -4.2784
 IVS  H273  H  HCH3  0   0.220   1.9315   0.3953   -2.5249
 IVS  H311  H  HCH3  0   0.227   1.2116  -1.7386   -1.2743
 IVS  H312  H  HCH3  0   0.234   0.3362  -3.0072   -2.1344
 IVS  H313  H  HCH3  0   0.244   2.0603  -2.7776   -2.3991
 IVS  HC11  H  HCH3  0   0.217   1.0449   1.1808   -7.2739
 IVS  HC12  H  HCH3  0   0.231   1.1963  -0.4911   -6.7359
 IVS  HC13  H  HCH3  0   0.233   1.6200  -0.0610   -8.3849

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
 IVS  C57  O56   single  1.438  0.020  1.438
 IVS  C57  C76   single  1.509  0.020  1.509
 IVS  C57  H571  single  0.970  0.020  1.090
 IVS  C57  H572  single  0.970  0.020  1.090
 IVS  O56  C53   single  1.323  0.020  1.323
 IVS  C53  O75   double  1.207  0.020  1.207
 IVS  C53  C52   single  1.507  0.020  1.507
 IVS  C52  C51   single  1.526  0.020  1.526
 IVS  C52  H521  single  0.970  0.020  1.090
 IVS  C52  H522  single  0.970  0.020  1.090
 IVS  C51  O72   single  1.409  0.020  1.409
 IVS  C51  C23   single  1.534  0.020  1.534
 IVS  C51  H511  single  0.970  0.020  1.090
 IVS  O72  HO72  single  0.850  0.020  0.980
 IVS  C23  C58   single  1.527  0.020  1.527
 IVS  C23  N22   single  1.454  0.020  1.454
 IVS  C23  H231  single  0.970  0.020  1.090
 IVS  C58  C60   single  1.531  0.020  1.531
 IVS  C58  H581  single  0.970  0.020  1.090
 IVS  C58  H582  single  0.970  0.020  1.090
 IVS  N22  C21   single  1.344  0.020  1.344
 IVS  N22  H221  single  0.860  0.020  1.020
 IVS  C21  O19   double  1.222  0.020  1.222
 IVS  C21  C20   single  1.527  0.020  1.527
 IVS  C20  N19   single  1.445  0.020  1.445
 IVS  C20  C38   single  1.542  0.020  1.542
 IVS  C20  H201  single  0.970  0.020  1.090
 IVS  N19  C18   single  1.341  0.020  1.341
 IVS  N19  H191  single  0.860  0.020  1.020
 IVS  C18  O36   double  1.223  0.020  1.223
 IVS  C18  C17   single  1.524  0.020  1.524
 IVS  C17  N16   single  1.441  0.020  1.441
 IVS  C17  C25   single  1.550  0.020  1.550
 IVS  C17  H171  single  0.970  0.020  1.090
 IVS  N16  C12   single  1.344  0.020  1.344
 IVS  N16  H161  single  0.860  0.020  1.020
 IVS  C12  O15   double  1.225  0.020  1.225
 IVS  C12  C10   single  1.511  0.020  1.511
 IVS  C10  C2    single  1.533  0.020  1.533
 IVS  C10  H101  single  0.970  0.020  1.090
 IVS  C10  H102  single  0.970  0.020  1.090
 IVS  C2   C6    single  1.524  0.020  1.524
 IVS  C2   C1    single  1.525  0.020  1.525
 IVS  C2   HC21  single  0.970  0.020  1.090
 IVS  C6   HC61  single  0.970  0.020  1.090
 IVS  C6   HC62  single  0.970  0.020  1.090
 IVS  C6   HC63  single  0.970  0.020  1.090
 IVS  C76  H761  single  0.970  0.020  1.090
 IVS  C76  H762  single  0.970  0.020  1.090
 IVS  C76  H763  single  0.970  0.020  1.090
 IVS  C60  C67   single  1.526  0.020  1.526
 IVS  C60  C63   single  1.526  0.020  1.526
 IVS  C60  H601  single  0.970  0.020  1.090
 IVS  C67  H671  single  0.970  0.020  1.090
 IVS  C67  H672  single  0.970  0.020  1.090
 IVS  C67  H673  single  0.970  0.020  1.090
 IVS  C63  H631  single  0.970  0.020  1.090
 IVS  C63  H632  single  0.970  0.020  1.090
 IVS  C63  H633  single  0.970  0.020  1.090
 IVS  C38  C40   single  1.524  0.020  1.524
 IVS  C38  C44   single  1.524  0.020  1.524
 IVS  C38  H381  single  0.970  0.020  1.090
 IVS  C40  H401  single  0.970  0.020  1.090
 IVS  C40  H402  single  0.970  0.020  1.090
 IVS  C40  H403  single  0.970  0.020  1.090
 IVS  C44  H441  single  0.970  0.020  1.090
 IVS  C44  H442  single  0.970  0.020  1.090
 IVS  C44  H443  single  0.970  0.020  1.090
 IVS  C25  C27   single  1.524  0.020  1.524
 IVS  C25  C31   single  1.525  0.020  1.525
 IVS  C25  H251  single  0.970  0.020  1.090
 IVS  C27  H271  single  0.970  0.020  1.090
 IVS  C27  H272  single  0.970  0.020  1.090
 IVS  C27  H273  single  0.970  0.020  1.090
 IVS  C31  H311  single  0.970  0.020  1.090
 IVS  C31  H312  single  0.970  0.020  1.090
 IVS  C31  H313  single  0.970  0.020  1.090
 IVS  C1   HC11  single  0.970  0.020  1.090
 IVS  C1   HC12  single  0.970  0.020  1.090
 IVS  C1   HC13  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
 IVS  H572  C57  H571  107.96  3.000
 IVS  H572  C57  C76   110.98  3.000
 IVS  H571  C57  C76   110.97  3.000
 IVS  H572  C57  O56   109.64  3.000
 IVS  H571  C57  O56   109.56  3.000
 IVS  C76   C57  O56   107.73  3.000
 IVS  C53   O56  C57   118.17  3.000
 IVS  C52   C53  O75   124.07  3.000
 IVS  C52   C53  O56   112.24  3.000
 IVS  O75   C53  O56   123.68  3.000
 IVS  H522  C52  H521  106.51  3.000
 IVS  H522  C52  C51   111.28  3.000
 IVS  H521  C52  C51   109.76  3.000
 IVS  H522  C52  C53   110.19  3.000
 IVS  H521  C52  C53   107.68  3.000
 IVS  C51   C52  C53   111.24  3.000
 IVS  H511  C51  C23   106.90  3.000
 IVS  H511  C51  O72   105.89  3.000
 IVS  C23   C51  O72   112.59  3.000
 IVS  H511  C51  C52   108.36  3.000
 IVS  C23   C51  C52   111.82  3.000
 IVS  O72   C51  C52   110.93  3.000
 IVS  HO72  O72  C51   108.91  3.000
 IVS  H231  C23  N22   107.32  3.000
 IVS  H231  C23  C58   109.22  3.000
 IVS  N22   C23  C58   109.74  3.000
 IVS  H231  C23  C51   106.91  3.000
 IVS  N22   C23  C51   111.38  3.000
 IVS  C58   C23  C51   112.10  3.000
 IVS  H582  C58  H581  106.24  3.000
 IVS  H582  C58  C60   108.99  3.000
 IVS  H581  C58  C60   109.16  3.000
 IVS  H582  C58  C23   107.96  3.000
 IVS  H581  C58  C23   109.25  3.000
 IVS  C60   C58  C23   114.88  3.000
 IVS  H221  N22  C21   117.58  3.000
 IVS  H221  N22  C23   116.82  3.000
 IVS  C21   N22  C23   124.01  3.000
 IVS  C20   C21  O19   121.08  3.000
 IVS  C20   C21  N22   115.21  3.000
 IVS  O19   C21  N22   123.70  3.000
 IVS  H201  C20  C38   107.49  3.000
 IVS  H201  C20  N19   107.00  3.000
 IVS  C38   C20  N19   112.33  3.000
 IVS  H201  C20  C21   109.57  3.000
 IVS  C38   C20  C21   112.91  3.000
 IVS  N19   C20  C21   107.38  3.000
 IVS  H191  N19  C18   118.91  3.000
 IVS  H191  N19  C20   117.05  3.000
 IVS  C18   N19  C20   123.61  3.000
 IVS  C17   C18  O36   121.40  3.000
 IVS  C17   C18  N19   114.98  3.000
 IVS  O36   C18  N19   123.60  3.000
 IVS  H171  C17  C25   107.91  3.000
 IVS  H171  C17  N16   108.15  3.000
 IVS  C25   C17  N16   111.57  3.000
 IVS  H171  C17  C18   109.43  3.000
 IVS  C25   C17  C18   112.05  3.000
 IVS  N16   C17  C18   107.67  3.000
 IVS  H161  N16  C12   119.30  3.000
 IVS  H161  N16  C17   117.17  3.000
 IVS  C12   N16  C17   123.47  3.000
 IVS  C10   C12  O15   121.76  3.000
 IVS  C10   C12  N16   115.42  3.000
 IVS  O15   C12  N16   122.81  3.000
 IVS  H102  C10  H101  106.96  3.000
 IVS  H102  C10  C2    109.48  3.000
 IVS  H101  C10  C2    109.48  3.000
 IVS  H102  C10  C12   111.39  3.000
 IVS  H101  C10  C12   107.75  3.000
 IVS  C2    C10  C12   111.65  3.000
 IVS  HC21  C2   C1    108.51  3.000
 IVS  HC21  C2   C6    108.17  3.000
 IVS  C1    C2   C6    110.80  3.000
 IVS  HC21  C2   C10   107.72  3.000
 IVS  C1    C2   C10   111.40  3.000
 IVS  C6    C2   C10   110.12  3.000
 IVS  HC63  C6   HC62  107.78  3.000
 IVS  HC63  C6   HC61  107.55  3.000
 IVS  HC62  C6   HC61  107.68  3.000
 IVS  HC63  C6   C2    111.13  3.000
 IVS  HC62  C6   C2    111.60  3.000
 IVS  HC61  C6   C2    110.92  3.000
 IVS  H763  C76  H762  108.72  3.000
 IVS  H763  C76  H761  107.86  3.000
 IVS  H762  C76  H761  107.86  3.000
 IVS  H763  C76  C57   111.59  3.000
 IVS  H762  C76  C57   111.61  3.000
 IVS  H761  C76  C57   109.06  3.000
 IVS  H601  C60  C63   108.04  3.000
 IVS  H601  C60  C67   107.52  3.000
 IVS  C63   C60  C67   110.41  3.000
 IVS  H601  C60  C58   108.39  3.000
 IVS  C63   C60  C58   112.55  3.000
 IVS  C67   C60  C58   109.78  3.000
 IVS  H673  C67  H672  107.70  3.000
 IVS  H673  C67  H671  107.54  3.000
 IVS  H672  C67  H671  107.78  3.000
 IVS  H673  C67  C60   111.01  3.000
 IVS  H672  C67  C60   111.54  3.000
 IVS  H671  C67  C60   111.09  3.000
 IVS  H633  C63  H632  107.06  3.000
 IVS  H633  C63  H631  107.72  3.000
 IVS  H632  C63  H631  107.69  3.000
 IVS  H633  C63  C60   110.68  3.000
 IVS  H632  C63  C60   112.64  3.000
 IVS  H631  C63  C60   110.84  3.000
 IVS  H381  C38  C44   107.57  3.000
 IVS  H381  C38  C40   107.91  3.000
 IVS  C44   C38  C40   111.28  3.000
 IVS  H381  C38  C20   104.61  3.000
 IVS  C44   C38  C20   111.32  3.000
 IVS  C40   C38  C20   113.69  3.000
 IVS  H403  C40  H402  107.96  3.000
 IVS  H403  C40  H401  107.37  3.000
 IVS  H402  C40  H401  107.23  3.000
 IVS  H403  C40  C38   112.14  3.000
 IVS  H402  C40  C38   112.16  3.000
 IVS  H401  C40  C38   109.75  3.000
 IVS  H443  C44  H442  107.48  3.000
 IVS  H443  C44  H441  106.98  3.000
 IVS  H442  C44  H441  107.90  3.000
 IVS  H443  C44  C38   110.34  3.000
 IVS  H442  C44  C38   111.80  3.000
 IVS  H441  C44  C38   112.10  3.000
 IVS  H251  C25  C31   107.09  3.000
 IVS  H251  C25  C27   108.30  3.000
 IVS  C31   C25  C27   110.94  3.000
 IVS  H251  C25  C17   104.34  3.000
 IVS  C31   C25  C17   112.92  3.000
 IVS  C27   C25  C17   112.79  3.000
 IVS  H273  C27  H272  107.88  3.000
 IVS  H273  C27  H271  107.21  3.000
 IVS  H272  C27  H271  107.38  3.000
 IVS  H273  C27  C25   111.83  3.000
 IVS  H272  C27  C25   112.30  3.000
 IVS  H271  C27  C25   110.00  3.000
 IVS  H313  C31  H312  107.44  3.000
 IVS  H313  C31  H311  106.82  3.000
 IVS  H312  C31  H311  107.96  3.000
 IVS  H313  C31  C25   109.89  3.000
 IVS  H312  C31  C25   112.07  3.000
 IVS  H311  C31  C25   112.41  3.000
 IVS  HC13  C1   HC12  107.15  3.000
 IVS  HC13  C1   HC11  107.61  3.000
 IVS  HC12  C1   HC11  107.60  3.000
 IVS  HC13  C1   C2    110.90  3.000
 IVS  HC12  C1   C2    112.39  3.000
 IVS  HC11  C1   C2    110.97  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
 IVS  CONST_01  O19   C21  N22  C23     0.00   0.0  0
 IVS  CONST_02  C20   C21  N22  C23   180.00   0.0  0
 IVS  CONST_03  O36   C18  N19  C20     0.00   0.0  0
 IVS  CONST_04  C17   C18  N19  C20   180.00   0.0  0
 IVS  CONST_05  O15   C12  N16  C17     0.00   0.0  0
 IVS  CONST_06  C10   C12  N16  C17   180.00   0.0  0
 IVS  CONST_07  H221  N22  C21  O19   180.00   0.0  0
 IVS  CONST_08  H191  N19  C18  O36   180.00   0.0  0
 IVS  CONST_09  H161  N16  C12  O15   180.00   0.0  0
 IVS  Var_01    O75   C53  O56  C57    -0.47  30.0  3
 IVS  Var_02    C51   C52  C53  O56   137.99  30.0  3
 IVS  Var_03    C76   C57  O56  C53   179.58  30.0  2
 IVS  Var_04    C67   C60  C58  C23   176.75  30.0  3
 IVS  Var_05    C2    C10  C12  N16   113.73  30.0  3
 IVS  Var_06    C6    C2   C10  C12   174.91  30.0  3
 IVS  Var_07    H761  C76  C57  O56   179.95  30.0  3
 IVS  Var_08    H671  C67  C60  C58  -177.02  30.0  3
 IVS  Var_09    H631  C63  C60  C58   -59.59  30.0  3
 IVS  Var_10    H401  C40  C38  C20  -171.35  30.0  3
 IVS  Var_11    H441  C44  C38  C20   -68.31  30.0  3
 IVS  Var_12    H271  C27  C25  C17  -173.63  30.0  3
 IVS  Var_13    H311  C31  C25  C17   -73.10  30.0  3
 IVS  Var_14    HC61  C6   C2   C10  -178.05  30.0  3
 IVS  Var_15    HC11  C1   C2   C10   -58.99  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
 IVS  chir_01  C51  C52  O72  C23  positiv
 IVS  chir_02  C23  N22  C58  C51  negativ
 IVS  chir_03  C20  N19  C38  C21  negativ
 IVS  chir_04  C17  N16  C18  C25  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
 IVS  plan-1  C23   0.020
 IVS  plan-1  N22   0.020
 IVS  plan-1  C21   0.020
 IVS  plan-1  O19   0.020
 IVS  plan-1  C20   0.020
 IVS  plan-1  H221  0.020
 IVS  plan-2  C20   0.020
 IVS  plan-2  N19   0.020
 IVS  plan-2  C18   0.020
 IVS  plan-2  O36   0.020
 IVS  plan-2  C17   0.020
 IVS  plan-2  H191  0.020
 IVS  plan-3  C17   0.020
 IVS  plan-3  N16   0.020
 IVS  plan-3  C12   0.020
 IVS  plan-3  O15   0.020
 IVS  plan-3  C10   0.020
 IVS  plan-3  H161  0.020
 IVS  plan-4  O56   0.020
 IVS  plan-4  C53   0.020
 IVS  plan-4  O75   0.020
 IVS  plan-4  C52   0.020

