# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Sun Aug  1 07:13:33 2021
#   Inital geometry file: a 197 line input string
#   Ligand name: N-(3-carboxypropanoyl)-L-phenylalanyl-3-carboxy-O-(carboxymethyl)-N-pentyl-L-tyrosinamide
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CCCCCNC(=O)[C@H](Cc1ccc(OCC(O)=O)c(c1)C(O)=O)NC(=O)[C@H](Cc2ccccc2)NC(=O)CCC(O)=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
 INX  INX  N-(3-carboxypropanoyl)-L-phenylalanyl-3-carboxy-O-(carboxymethyl)-N-pentyl-L-tyrosinamide  ligand  80  43  .  2022-03-22  2022-11-17
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as OK
;

data_comp_INX
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
 INX  C1    C  CR6   0   0.351  13.7779  16.5258  10.9237
 INX  C2    C  CR16  0  -0.319  13.4454  16.6292   9.5800
 INX  C3    C  CR16  0  -0.285  12.1219  16.6424   9.1789
 INX  C4    C  CR6   0   0.155  11.0942  16.5571  10.1111
 INX  C5    C  CR16  0  -0.332  11.4334  16.4486  11.4499
 INX  C6    C  CR6   0  -0.146  12.7599  16.4297  11.8845
 INX  C7    C  CH2   0  -0.567   9.6566  16.5952   9.6822
 INX  C8    C  CH1   0  -0.148   9.0127  17.9735   9.8913
 INX  O9    O  O2    0  -0.478  15.0957  16.4848  11.2463
 INX  N10   N  NH1   0  -0.667   7.6501  17.9263   9.4132
 INX  C11   C  C     0   0.544   9.8362  19.0609   9.1982
 INX  C12   C  C     0   0.570   6.8253  18.9783   9.5506
 INX  N13   N  NH1   0  -0.619   9.6424  19.1835   7.8781
 INX  O14   O  O     0  -0.483  10.6487  19.7186   9.8284
 INX  C15   C  CH2   0  -0.303  10.3462  20.1583   7.0699
 INX  C16   C  CH2   0  -0.430  11.6979  19.6760   6.5568
 INX  C17   C  CH2   0  -0.429  11.6000  18.5474   5.5369
 INX  C18   C  CH2   0  -0.425  12.9454  18.1463   4.9361
 INX  C19   C  CH3   0  -0.676  13.8921  17.4755   5.9227
 INX  O20   O  O     0  -0.471   7.1798  20.0305  10.0546
 INX  C21   C  CH1   0  -0.210   5.4371  18.7976   8.9514
 INX  N22   N  NH1   0  -0.638   4.4910  19.6006   9.6725
 INX  C23   C  CH2   0  -0.275  15.6583  17.7093  11.6626
 INX  C24   C  C     0   0.513  16.8501  17.4850  12.5578
 INX  O25   O  O     0  -0.451  17.3576  18.3889  13.1732
 INX  O26   O  OH1   0  -0.574  17.2895  16.2424  12.5577
 INX  C27   C  C     0   0.551  12.9668  16.2768  13.3511
 INX  O28   O  OH1   0  -0.586  14.2333  16.2261  13.7306
 INX  O29   O  O     0  -0.436  12.0502  16.2005  14.1349
 INX  C30   C  CH2   0  -0.530   5.4912  19.1786   7.4576
 INX  C31   C  CR6   0   0.153   4.1517  19.0287   6.7971
 INX  C32   C  CR16  0  -0.296   3.7143  17.7795   6.3620
 INX  C33   C  CR16  0  -0.240   2.4640  17.6269   5.7823
 INX  C34   C  CR16  0  -0.277   1.6287  18.7273   5.6270
 INX  C35   C  CR16  0  -0.237   2.0552  19.9760   6.0560
 INX  C36   C  CR16  0  -0.300   3.3070  20.1225   6.6395
 INX  C37   C  C     0   0.588   3.3143  19.1379  10.1349
 INX  C38   C  CH2   0  -0.596   2.4642  20.1747  10.8397
 INX  C39   C  CH2   0  -0.559   1.0960  19.6264  11.2091
 INX  C40   C  C     0   0.543   0.3284  19.0496  10.0501
 INX  O41   O  OH1   0  -0.584   0.5229  19.7380   8.9325
 INX  O42   O  O     0  -0.459  -0.4201  18.1056  10.1226
 INX  O43   O  O     0  -0.483   2.9544  17.9771  10.0206
 INX  HC2   H  HCR6  0   0.273  14.2392  16.6882   8.8463
 INX  HC3   H  HCR6  0   0.262  11.8895  16.7228   8.1238
 INX  HC5   H  HCR6  0   0.267  10.6449  16.3691  12.1877
 INX  HC71  H  HCH2  0   0.271   9.5746  16.3108   8.6299
 INX  HC72  H  HCH2  0   0.287   9.0784  15.8640  10.2522
 INX  HC8   H  HCH1  0   0.284   9.0275  18.2124  10.9586
 INX  HN10  H  HNH1  0   0.416   7.2840  17.0494   9.0754
 INX  HN13  H  HNH1  0   0.396   8.9502  18.6036   7.4321
 INX  H151  H  HCH2  0   0.245   9.6991  20.4175   6.2298
 INX  H152  H  HCH2  0   0.250  10.4771  21.0665   7.6590
 INX  H161  H  HCH2  0   0.225  12.2025  20.5308   6.0961
 INX  H162  H  HCH2  0   0.226  12.3151  19.3786   7.4091
 INX  H171  H  HCH2  0   0.213  11.1287  17.6689   5.9918
 INX  H172  H  HCH2  0   0.223  10.9320  18.8629   4.7287
 INX  H181  H  HCH2  0   0.224  12.7716  17.4681   4.0968
 INX  H182  H  HCH2  0   0.213  13.4266  19.0333   4.5128
 INX  H191  H  HCH3  0   0.235  14.8445  17.2293   5.4523
 INX  H192  H  HCH3  0   0.219  14.1093  18.1131   6.7814
 INX  H193  H  HCH3  0   0.216  13.4652  16.5440   6.3008
 INX  HC21  H  HCH1  0   0.292   5.1228  17.7565   9.0402
 INX  HN22  H  HNH1  0   0.399   4.7194  20.5727   9.8138
 INX  H231  H  HCH2  0   0.285  15.9982  18.2918  10.7967
 INX  H232  H  HCH2  0   0.269  14.9447  18.3357  12.2037
 INX  HO26  H  HOH1  0   0.486  18.0702  16.1710  13.1281
 INX  HO28  H  HOH1  0   0.486  14.2759  16.1366  14.6950
 INX  H301  H  HCH2  0   0.265   5.8434  20.2092   7.3662
 INX  H302  H  HCH2  0   0.265   6.2302  18.5445   6.9615
 INX  HC32  H  HCR6  0   0.243   4.3618  16.9169   6.4736
 INX  HC33  H  HCR6  0   0.252   2.1409  16.6496   5.4469
 INX  HC34  H  HCR6  0   0.253   0.6549  18.6109   5.1681
 INX  HC35  H  HCR6  0   0.252   1.4137  20.8400   5.9374
 INX  HC36  H  HCR6  0   0.243   3.6316  21.1017   6.9712
 INX  H381  H  HCH2  0   0.293   2.9814  20.4905  11.7497
 INX  H382  H  HCH2  0   0.276   2.3812  21.0683  10.2183
 INX  H391  H  HCH2  0   0.272   1.1740  18.8591  11.9776
 INX  H392  H  HCH2  0   0.290   0.4924  20.4337  11.6349
 INX  HO41  H  HOH1  0   0.475   0.0447  19.3324   8.1946

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
 INX  C1   C2    aromatic  1.388  0.020  1.388
 INX  C1   C6    aromatic  1.403  0.020  1.403
 INX  C1   O9    single    1.357  0.020  1.357
 INX  C2   C3    aromatic  1.383  0.020  1.383
 INX  C2   HC2   single    0.930  0.020  1.080
 INX  C3   C4    aromatic  1.390  0.020  1.390
 INX  C3   HC3   single    0.930  0.020  1.080
 INX  C4   C5    aromatic  1.385  0.020  1.385
 INX  C4   C7    single    1.501  0.020  1.501
 INX  C5   C6    aromatic  1.396  0.020  1.396
 INX  C5   HC5   single    0.930  0.020  1.080
 INX  C6   C27   single    1.489  0.020  1.489
 INX  C7   C8    single    1.536  0.020  1.536
 INX  C7   HC71  single    0.970  0.020  1.090
 INX  C7   HC72  single    0.970  0.020  1.090
 INX  C8   N10   single    1.445  0.020  1.445
 INX  C8   C11   single    1.530  0.020  1.530
 INX  C8   HC8   single    0.970  0.020  1.090
 INX  O9   C23   single    1.410  0.020  1.410
 INX  N10  C12   single    1.344  0.020  1.344
 INX  N10  HN10  single    0.860  0.020  1.020
 INX  C11  N13   single    1.340  0.020  1.340
 INX  C11  O14   double    1.221  0.020  1.221
 INX  C12  O20   double    1.219  0.020  1.219
 INX  C12  C21   single    1.523  0.020  1.523
 INX  N13  C15   single    1.449  0.020  1.449
 INX  N13  HN13  single    0.860  0.020  1.020
 INX  C15  C16   single    1.524  0.020  1.524
 INX  C15  H151  single    0.970  0.020  1.090
 INX  C15  H152  single    0.970  0.020  1.090
 INX  C16  C17   single    1.524  0.020  1.524
 INX  C16  H161  single    0.970  0.020  1.090
 INX  C16  H162  single    0.970  0.020  1.090
 INX  C17  C18   single    1.527  0.020  1.527
 INX  C17  H171  single    0.970  0.020  1.090
 INX  C17  H172  single    0.970  0.020  1.090
 INX  C18  C19   single    1.523  0.020  1.523
 INX  C18  H181  single    0.970  0.020  1.090
 INX  C18  H182  single    0.970  0.020  1.090
 INX  C19  H191  single    0.970  0.020  1.090
 INX  C19  H192  single    0.970  0.020  1.090
 INX  C19  H193  single    0.970  0.020  1.090
 INX  C21  N22   single    1.435  0.020  1.435
 INX  C21  C30   single    1.543  0.020  1.543
 INX  C21  HC21  single    0.970  0.020  1.090
 INX  N22  C37   single    1.346  0.020  1.346
 INX  N22  HN22  single    0.860  0.020  1.020
 INX  C23  C24   single    1.507  0.020  1.507
 INX  C23  H231  single    0.970  0.020  1.090
 INX  C23  H232  single    0.970  0.020  1.090
 INX  C24  O25   double    1.206  0.020  1.206
 INX  C24  O26   single    1.318  0.020  1.318
 INX  O26  HO26  single    0.850  0.020  0.980
 INX  C27  O28   single    1.323  0.020  1.323
 INX  C27  O29   double    1.208  0.020  1.208
 INX  O28  HO28  single    0.850  0.020  0.980
 INX  C30  C31   single    1.501  0.020  1.501
 INX  C30  H301  single    0.970  0.020  1.090
 INX  C30  H302  single    0.970  0.020  1.090
 INX  C31  C32   aromatic  1.393  0.020  1.393
 INX  C31  C36   aromatic  1.391  0.020  1.391
 INX  C32  C33   aromatic  1.387  0.020  1.387
 INX  C32  HC32  single    0.930  0.020  1.080
 INX  C33  C34   aromatic  1.390  0.020  1.390
 INX  C33  HC33  single    0.930  0.020  1.080
 INX  C34  C35   aromatic  1.388  0.020  1.388
 INX  C34  HC34  single    0.930  0.020  1.080
 INX  C35  C36   aromatic  1.389  0.020  1.389
 INX  C35  HC35  single    0.930  0.020  1.080
 INX  C36  HC36  single    0.930  0.020  1.080
 INX  C37  C38   single    1.515  0.020  1.515
 INX  C37  O43   double    1.221  0.020  1.221
 INX  C38  C39   single    1.520  0.020  1.520
 INX  C38  H381  single    0.970  0.020  1.090
 INX  C38  H382  single    0.970  0.020  1.090
 INX  C39  C40   single    1.505  0.020  1.505
 INX  C39  H391  single    0.970  0.020  1.090
 INX  C39  H392  single    0.970  0.020  1.090
 INX  C40  O41   single    1.327  0.020  1.327
 INX  C40  O42   double    1.207  0.020  1.207
 INX  O41  HO41  single    0.850  0.020  0.980

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
 INX  O9    C1   C6    122.65  3.000
 INX  O9    C1   C2    117.71  3.000
 INX  C6    C1   C2    119.61  3.000
 INX  HC2   C2   C3    120.31  3.000
 INX  HC2   C2   C1    118.97  3.000
 INX  C3    C2   C1    120.71  3.000
 INX  HC3   C3   C4    119.94  3.000
 INX  HC3   C3   C2    119.23  3.000
 INX  C4    C3   C2    120.83  3.000
 INX  C7    C4   C5    120.85  3.000
 INX  C7    C4   C3    121.00  3.000
 INX  C5    C4   C3    118.15  3.000
 INX  HC5   C5   C6    118.61  3.000
 INX  HC5   C5   C4    119.07  3.000
 INX  C6    C5   C4    122.31  3.000
 INX  C27   C6   C5    116.11  3.000
 INX  C27   C6   C1    125.49  3.000
 INX  C5    C6   C1    118.38  3.000
 INX  HC72  C7   HC71  106.76  3.000
 INX  HC72  C7   C8    107.92  3.000
 INX  HC71  C7   C8    109.47  3.000
 INX  HC72  C7   C4    109.92  3.000
 INX  HC71  C7   C4    109.90  3.000
 INX  C8    C7   C4    112.68  3.000
 INX  HC8   C8   C11   106.23  3.000
 INX  HC8   C8   N10   110.05  3.000
 INX  C11   C8   N10   112.39  3.000
 INX  HC8   C8   C7    108.86  3.000
 INX  C11   C8   C7    110.52  3.000
 INX  N10   C8   C7    108.73  3.000
 INX  C23   O9   C1    115.55  3.000
 INX  HN10  N10  C12   119.47  3.000
 INX  HN10  N10  C8    118.79  3.000
 INX  C12   N10  C8    121.30  3.000
 INX  O14   C11  N13   123.76  3.000
 INX  O14   C11  C8    120.49  3.000
 INX  N13   C11  C8    115.69  3.000
 INX  C21   C12  O20   122.01  3.000
 INX  C21   C12  N10   115.24  3.000
 INX  O20   C12  N10   122.63  3.000
 INX  HN13  N13  C15   118.31  3.000
 INX  HN13  N13  C11   118.89  3.000
 INX  C15   N13  C11   122.75  3.000
 INX  H152  C15  H151  106.81  3.000
 INX  H152  C15  C16   109.81  3.000
 INX  H151  C15  C16   109.99  3.000
 INX  H152  C15  N13   108.50  3.000
 INX  H151  C15  N13   107.53  3.000
 INX  C16   C15  N13   113.93  3.000
 INX  H162  C16  H161  106.27  3.000
 INX  H162  C16  C17   110.88  3.000
 INX  H161  C16  C17   109.04  3.000
 INX  H162  C16  C15   108.92  3.000
 INX  H161  C16  C15   107.67  3.000
 INX  C17   C16  C15   113.74  3.000
 INX  H172  C17  H171  105.96  3.000
 INX  H172  C17  C18   108.83  3.000
 INX  H171  C17  C18   109.37  3.000
 INX  H172  C17  C16   108.64  3.000
 INX  H171  C17  C16   110.08  3.000
 INX  C18   C17  C16   113.65  3.000
 INX  H182  C18  H181  106.02  3.000
 INX  H182  C18  C19   109.52  3.000
 INX  H181  C18  C19   108.84  3.000
 INX  H182  C18  C17   109.07  3.000
 INX  H181  C18  C17   108.97  3.000
 INX  C19   C18  C17   114.11  3.000
 INX  H193  C19  H192  107.68  3.000
 INX  H193  C19  H191  107.35  3.000
 INX  H192  C19  H191  107.31  3.000
 INX  H193  C19  C18   110.91  3.000
 INX  H192  C19  C18   112.09  3.000
 INX  H191  C19  C18   111.28  3.000
 INX  HC21  C21  C30   108.94  3.000
 INX  HC21  C21  N22   107.65  3.000
 INX  C30   C21  N22   111.81  3.000
 INX  HC21  C21  C12   110.10  3.000
 INX  C30   C21  C12   108.65  3.000
 INX  N22   C21  C12   109.68  3.000
 INX  HN22  N22  C37   118.76  3.000
 INX  HN22  N22  C21   117.41  3.000
 INX  C37   N22  C21   123.81  3.000
 INX  H232  C23  H231  106.78  3.000
 INX  H232  C23  C24   107.91  3.000
 INX  H231  C23  C24   107.62  3.000
 INX  H232  C23  O9    112.54  3.000
 INX  H231  C23  O9    110.57  3.000
 INX  C24   C23  O9    111.19  3.000
 INX  O26   C24  O25   124.51  3.000
 INX  O26   C24  C23   113.82  3.000
 INX  O25   C24  C23   121.63  3.000
 INX  HO26  O26  C24   109.75  3.000
 INX  O29   C27  O28   122.52  3.000
 INX  O29   C27  C6    122.68  3.000
 INX  O28   C27  C6    114.80  3.000
 INX  HO28  O28  C27   109.32  3.000
 INX  H302  C30  H301  106.93  3.000
 INX  H302  C30  C31   110.22  3.000
 INX  H301  C30  C31   110.18  3.000
 INX  H302  C30  C21   108.66  3.000
 INX  H301  C30  C21   108.98  3.000
 INX  C31   C30  C21   111.73  3.000
 INX  C36   C31  C32   118.63  3.000
 INX  C36   C31  C30   120.88  3.000
 INX  C32   C31  C30   120.47  3.000
 INX  HC32  C32  C33   119.60  3.000
 INX  HC32  C32  C31   119.59  3.000
 INX  C33   C32  C31   120.81  3.000
 INX  HC33  C33  C34   120.05  3.000
 INX  HC33  C33  C32   119.86  3.000
 INX  C34   C33  C32   120.09  3.000
 INX  HC34  C34  C35   120.28  3.000
 INX  HC34  C34  C33   120.17  3.000
 INX  C35   C34  C33   119.55  3.000
 INX  HC35  C35  C36   119.73  3.000
 INX  HC35  C35  C34   120.14  3.000
 INX  C36   C35  C34   120.12  3.000
 INX  HC36  C36  C35   119.59  3.000
 INX  HC36  C36  C31   119.61  3.000
 INX  C35   C36  C31   120.80  3.000
 INX  O43   C37  C38   121.93  3.000
 INX  O43   C37  N22   123.53  3.000
 INX  C38   C37  N22   114.53  3.000
 INX  H382  C38  H381  105.86  3.000
 INX  H382  C38  C39   111.43  3.000
 INX  H381  C38  C39   109.14  3.000
 INX  H382  C38  C37   109.76  3.000
 INX  H381  C38  C37   108.63  3.000
 INX  C39   C38  C37   111.81  3.000
 INX  H392  C39  H391  106.55  3.000
 INX  H392  C39  C40   107.53  3.000
 INX  H391  C39  C40   108.06  3.000
 INX  H392  C39  C38   108.97  3.000
 INX  H391  C39  C38   111.18  3.000
 INX  C40   C39  C38   114.22  3.000
 INX  O42   C40  O41   123.18  3.000
 INX  O42   C40  C39   124.73  3.000
 INX  O41   C40  C39   112.02  3.000
 INX  HO41  O41  C40   110.62  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
 INX  CONST_01  C4    C3   C2   C1      0.00   0.0  0
 INX  CONST_02  C4    C5   C6   C1      0.00   0.0  0
 INX  CONST_03  C5    C6   C1   C2      0.00   0.0  0
 INX  CONST_04  C5    C4   C3   C2      0.00   0.0  0
 INX  CONST_05  C6    C1   C2   C3      0.00   0.0  0
 INX  CONST_06  C6    C5   C4   C3      0.00   0.0  0
 INX  CONST_07  C34   C33  C32  C31     0.00   0.0  0
 INX  CONST_08  C34   C35  C36  C31     0.00   0.0  0
 INX  CONST_09  C35   C36  C31  C32     0.00   0.0  0
 INX  CONST_10  C35   C34  C33  C32     0.00   0.0  0
 INX  CONST_11  C36   C31  C32  C33     0.00   0.0  0
 INX  CONST_12  C36   C35  C34  C33     0.00   0.0  0
 INX  CONST_13  C27   C6   C1   C2    180.00   0.0  0
 INX  CONST_14  C7    C4   C3   C2    180.00   0.0  0
 INX  CONST_15  O9    C1   C2   C3    180.00   0.0  0
 INX  CONST_16  C27   C6   C5   C4    180.00   0.0  0
 INX  CONST_17  O9    C1   C6   C5    180.00   0.0  0
 INX  CONST_18  C7    C4   C5   C6    180.00   0.0  0
 INX  CONST_19  C33   C32  C31  C30   180.00   0.0  0
 INX  CONST_20  C35   C36  C31  C30   180.00   0.0  0
 INX  CONST_21  HC3   C3   C2   C1    180.00   0.0  0
 INX  CONST_22  HC5   C5   C6   C1    180.00   0.0  0
 INX  CONST_23  HC2   C2   C3   C4    180.00   0.0  0
 INX  CONST_24  HC33  C33  C32  C31   180.00   0.0  0
 INX  CONST_25  HC35  C35  C36  C31   180.00   0.0  0
 INX  CONST_26  HC36  C36  C31  C32   180.00   0.0  0
 INX  CONST_27  HC34  C34  C33  C32   180.00   0.0  0
 INX  CONST_28  HC32  C32  C33  C34   180.00   0.0  0
 INX  CONST_29  HO28  O28  C27  C6    180.00   0.0  0
 INX  CONST_30  O20   C12  N10  C8      0.00   0.0  0
 INX  CONST_31  C21   C12  N10  C8    180.00   0.0  0
 INX  CONST_32  C15   N13  C11  C8    180.00   0.0  0
 INX  CONST_33  C15   N13  C11  O14     0.00   0.0  0
 INX  CONST_34  C38   C37  N22  C21   180.00   0.0  0
 INX  CONST_35  O43   C37  N22  C21     0.00   0.0  0
 INX  CONST_36  HN13  N13  C11  C8      0.00   0.0  0
 INX  CONST_37  HN10  N10  C12  O20   180.00   0.0  0
 INX  CONST_38  HN22  N22  C37  C38     0.00   0.0  0
 INX  CONST_39  HO26  O26  C24  C23   180.00   0.0  0
 INX  CONST_40  HO41  O41  C40  C39   180.00   0.0  0
 INX  Var_01    O28   C27  C6   C1     -0.32  30.0  2
 INX  Var_02    C8    C7   C4   C3   -100.76  30.0  2
 INX  Var_03    C32   C31  C30  C21   -81.54  30.0  2
 INX  Var_04    C24   C23  O9   C1    154.21  30.0  3
 INX  Var_05    O25   C24  C23  O9   -169.27  30.0  3
 INX  Var_06    C16   C15  N13  C11    86.64  30.0  3
 INX  Var_07    C17   C16  C15  N13    67.56  30.0  3
 INX  Var_08    C18   C17  C16  C15   175.09  30.0  3
 INX  Var_09    C19   C18  C17  C16    68.15  30.0  3
 INX  Var_10    C39   C38  C37  N22   174.15  30.0  3
 INX  Var_11    C40   C39  C38  C37   -54.90  30.0  3
 INX  Var_12    O41   C40  C39  C38   -36.71  30.0  3
 INX  Var_13    H191  C19  C18  C17  -178.73  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
 INX  chir_01  C8   C7   N10  C11  positiv
 INX  chir_02  C21  N22  C12  C30  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
 INX  plan-1  C1    0.020
 INX  plan-1  C2    0.020
 INX  plan-1  C3    0.020
 INX  plan-1  C4    0.020
 INX  plan-1  C5    0.020
 INX  plan-1  C6    0.020
 INX  plan-1  C7    0.020
 INX  plan-1  O9    0.020
 INX  plan-1  C27   0.020
 INX  plan-1  HC2   0.020
 INX  plan-1  HC3   0.020
 INX  plan-1  HC5   0.020
 INX  plan-2  C6    0.020
 INX  plan-2  C27   0.020
 INX  plan-2  O28   0.020
 INX  plan-2  O29   0.020
 INX  plan-2  HO28  0.020
 INX  plan-3  C39   0.020
 INX  plan-3  C40   0.020
 INX  plan-3  O41   0.020
 INX  plan-3  O42   0.020
 INX  plan-3  HO41  0.020
 INX  plan-4  C30   0.020
 INX  plan-4  C31   0.020
 INX  plan-4  C32   0.020
 INX  plan-4  C33   0.020
 INX  plan-4  C34   0.020
 INX  plan-4  C35   0.020
 INX  plan-4  C36   0.020
 INX  plan-4  HC32  0.020
 INX  plan-4  HC33  0.020
 INX  plan-4  HC34  0.020
 INX  plan-4  HC35  0.020
 INX  plan-4  HC36  0.020
 INX  plan-5  C8    0.020
 INX  plan-5  C11   0.020
 INX  plan-5  N13   0.020
 INX  plan-5  O14   0.020
 INX  plan-5  C15   0.020
 INX  plan-5  HN13  0.020
 INX  plan-6  C8    0.020
 INX  plan-6  N10   0.020
 INX  plan-6  C12   0.020
 INX  plan-6  O20   0.020
 INX  plan-6  C21   0.020
 INX  plan-6  HN10  0.020
 INX  plan-7  C21   0.020
 INX  plan-7  N22   0.020
 INX  plan-7  C37   0.020
 INX  plan-7  C38   0.020
 INX  plan-7  O43   0.020
 INX  plan-7  HN22  0.020
 INX  plan-8  C23   0.020
 INX  plan-8  C24   0.020
 INX  plan-8  O25   0.020
 INX  plan-8  O26   0.020
 INX  plan-8  HO26  0.020

