# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Sun Mar 20 06:10:18 2022
#   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  77  43  .  2022-03-22  2022-03-22
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

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   0.349  13.5473  16.6627  11.2575
 INX  C2    C  CR16   0  -0.387  13.3232  16.7470   9.8837
 INX  C3    C  CR16   0  -0.317  12.0284  16.7516   9.3797
 INX  C4    C  CR6    0   0.123  10.9318  16.6970  10.2239
 INX  C5    C  CR16   0  -0.340  11.1728  16.6228  11.5945
 INX  C6    C  CR6    0  -0.138  12.4499  16.5783  12.1345
 INX  C7    C  CH2    0  -0.561   9.5306  16.7620   9.6894
 INX  C8    C  CH1    0  -0.148   8.8859  18.1438   9.8788
 INX  O9    O  O2     0  -0.446  14.7716  16.6932  11.8089
 INX  N10   N  NH1    0  -0.663   7.5493  18.1161   9.3313
 INX  C11   C  C      0   0.537   9.7519  19.2311   9.2376
 INX  C12   C  C      0   0.559   6.7300  19.1788   9.4145
 INX  N13   N  NH1    0  -0.617   9.6415  19.3375   7.9054
 INX  O14   O  O      0  -0.482  10.5123  19.9080   9.9118
 INX  C15   C  CH2    0  -0.303  10.4067  20.2776   7.1136
 INX  C16   C  CH2    0  -0.429  11.7623  19.7470   6.6588
 INX  C17   C  CH2    0  -0.429  11.6655  18.5572   5.7100
 INX  C18   C  CH2    0  -0.424  13.0015  18.1526   5.0912
 INX  C19   C  CH3    0  -0.670  14.0330  17.6532   6.0948
 INX  O20   O  O      0  -0.471   7.0542  20.2205   9.9584
 INX  C21   C  CH1    0  -0.193   5.3850  19.0182   8.7113
 INX  N22   N  NH1    0  -0.634   4.3360  19.6626   9.4478
 INX  C23   C  CH2    0  -0.329  15.8971  16.9138  10.9870
 INX  C24   C  C      0   0.378  17.1777  17.0661  11.8321
 INX  O25   O  O      0  -0.617  18.2020  17.2464  11.1444
 INX  O26   O  OC    -1  -0.588  17.0839  17.0079  13.0670
 INX  C27   C  C      0   0.364  12.5969  16.4236  13.6471
 INX  O28   O  OC    -1  -0.588  13.4048  15.5690  14.0496
 INX  O29   O  O      0  -0.598  11.8545  17.1475  14.3389
 INX  C30   C  CH2    0  -0.550   5.4854  19.6121   7.2988
 INX  C31   C  C      0   0.147   4.2124  19.4115   6.5252
 INX  C32   C  C1     0  -0.298   3.8573  18.1428   6.0703
 INX  C33   C  C1     0  -0.238   2.6670  17.9407   5.3876
 INX  C34   C  C1     0  -0.268   1.8115  19.0094   5.1469
 INX  C35   C  C1     0  -0.237   2.1568  20.2770   5.5925
 INX  C36   C  C1     0  -0.322   3.3489  20.4738   6.2787
 INX  C37   C  C      0   0.569   3.7098  19.0607  10.4778
 INX  C38   C  CH2    0  -0.561   2.6179  19.8599  11.1450
 INX  C39   C  CH2    0  -0.580   1.3904  19.0172  11.4489
 INX  C40   C  C      0   0.415   0.7048  18.4203  10.2043
 INX  O41   O  OC    -1  -0.598   1.2454  18.6321   9.0997
 INX  O42   O  O      0  -0.619  -0.3376  17.7695  10.4151
 INX  O43   O  O      0  -0.505   4.0476  17.9534  10.8751
 INX  HC2   H  HCR6   0   0.268  14.1485  16.8098   9.1871
 INX  HC3   H  HCR6   0   0.254  11.8816  16.8081   8.3073
 INX  HC5   H  HCR6   0   0.234  10.3260  16.5867  12.2715
 INX  HC71  H  HCH2   0   0.260   9.5226  16.5053   8.6261
 INX  HC72  H  HCH2   0   0.270   8.8971  16.0283  10.1958
 INX  HC8   H  HCH1   0   0.275   8.8470  18.3714  10.9477
 INX  HN10  H  HNH1   0   0.412   7.2084  17.2561   8.9289
 INX  HN13  H  HNH1   0   0.400   8.9851  18.7416   7.4269
 INX  H151  H  HCH2   0   0.242   9.8018  20.5419   6.2441
 INX  H152  H  HCH2   0   0.247  10.5419  21.1913   7.6929
 INX  H161  H  HCH2   0   0.221  12.2871  20.5662   6.1563
 INX  H162  H  HCH2   0   0.226  12.3581  19.4919   7.5389
 INX  H171  H  HCH2   0   0.218  11.2323  17.6985   6.2338
 INX  H172  H  HCH2   0   0.220  10.9663  18.8048   4.9046
 INX  H181  H  HCH2   0   0.220  12.8234  17.3726   4.3461
 INX  H182  H  HCH2   0   0.210  13.4117  19.0056   4.5416
 INX  H191  H  HCH3   0   0.228  14.9571  17.3613   5.5946
 INX  H192  H  HCH3   0   0.221  14.2891  18.4140   6.8329
 INX  H193  H  HCH3   0   0.219  13.6641  16.7792   6.6354
 INX  HC21  H  HCH1   0   0.278   5.1461  17.9552   8.6177
 INX  HN22  H  HNH1   0   0.398   4.0331  20.5787   9.1590
 INX  H231  H  HCH2   0   0.216  16.0330  16.0861  10.2791
 INX  H232  H  HCH2   0   0.216  15.7668  17.8229  10.3852
 INX  H301  H  HCH2   0   0.269   5.7239  20.6763   7.3689
 INX  H302  H  HCH2   0   0.278   6.3212  19.1326   6.7836
 INX  HC32  H  H      0   0.248   4.5206  17.3045   6.2522
 INX  HC33  H  H      0   0.253   2.4072  16.9489   5.0404
 INX  HC34  H  H      0   0.253   0.8833  18.8536   4.6125
 INX  HC35  H  H      0   0.252   1.4978  21.1158   5.4079
 INX  HC36  H  H      0   0.250   3.6126  21.4675   6.6224
 INX  H381  H  HCH2   0   0.253   3.0346  20.2534  12.0782
 INX  H382  H  HCH2   0   0.237   2.3463  20.7268  10.5403
 INX  H391  H  HCH2   0   0.227   1.6551  18.2033  12.1300
 INX  H392  H  HCH2   0   0.233   0.6643  19.6252  11.9964

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  1.394  0.020  1.394
 INX  C1   C6    aromatic  1.407  0.020  1.407
 INX  C1   O9    single    1.343  0.020  1.343
 INX  C2   C3    aromatic  1.389  0.020  1.389
 INX  C2   HC2   single    0.930  0.020  1.080
 INX  C3   C4    aromatic  1.385  0.020  1.385
 INX  C3   HC3   single    0.930  0.020  1.080
 INX  C4   C5    aromatic  1.394  0.020  1.394
 INX  C4   C7    single    1.501  0.020  1.501
 INX  C5   C6    aromatic  1.387  0.020  1.387
 INX  C5   HC5   single    0.930  0.020  1.080
 INX  C6   C27   single    1.528  0.020  1.528
 INX  C7   C8    single    1.537  0.020  1.537
 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    1.531  0.020  1.531
 INX  C8   HC8   single    0.970  0.020  1.090
 INX  O9   C23   single    1.411  0.020  1.411
 INX  N10  C12   single    1.344  0.020  1.344
 INX  N10  HN10  single    0.860  0.020  1.020
 INX  C11  N13   single    1.341  0.020  1.341
 INX  C11  O14   double    1.221  0.020  1.221
 INX  C12  O20   double    1.219  0.020  1.219
 INX  C12  C21   single    1.526  0.020  1.526
 INX  N13  C15   single    1.448  0.020  1.448
 INX  N13  HN13  single    0.860  0.020  1.020
 INX  C15  C16   single    1.525  0.020  1.525
 INX  C15  H151  single    0.970  0.020  1.090
 INX  C15  H152  single    0.970  0.020  1.090
 INX  C16  C17   single    1.525  0.020  1.525
 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    1.536  0.020  1.536
 INX  C21  HC21  single    0.970  0.020  1.090
 INX  N22  C37   single    1.347  0.020  1.347
 INX  N22  HN22  single    0.860  0.020  1.020
 INX  C23  C24   single    1.542  0.020  1.542
 INX  C23  H231  single    0.970  0.020  1.090
 INX  C23  H232  single    0.970  0.020  1.090
 INX  C24  O25   deloc     1.247  0.020  1.247
 INX  C24  O26   deloc     1.240  0.020  1.240
 INX  C27  O28   deloc     1.243  0.020  1.243
 INX  C27  O29   deloc     1.247  0.020  1.247
 INX  C30  C31   single    1.503  0.020  1.503
 INX  C30  H301  single    0.970  0.020  1.090
 INX  C30  H302  single    0.970  0.020  1.090
 INX  C31  C32   aromatic  1.394  0.020  1.394
 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  1.387  0.020  1.387
 INX  C34  HC34  single    0.930  0.020  1.080
 INX  C35  C36   aromatic  1.390  0.020  1.390
 INX  C35  HC35  single    0.930  0.020  1.080
 INX  C36  HC36  single    0.930  0.020  1.080
 INX  C37  C38   single    1.509  0.020  1.509
 INX  C37  O43   double    1.224  0.020  1.224
 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    1.541  0.020  1.541
 INX  C39  H391  single    0.970  0.020  1.090
 INX  C39  H392  single    0.970  0.020  1.090
 INX  C40  O41   deloc     1.248  0.020  1.248
 INX  C40  O42   deloc     1.247  0.020  1.247

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    117.15  3.000
 INX  O9    C1   C2    123.34  3.000
 INX  C6    C1   C2    119.49  3.000
 INX  HC2   C2   C3    118.50  3.000
 INX  HC2   C2   C1    121.02  3.000
 INX  C3    C2   C1    120.48  3.000
 INX  HC3   C3   C4    119.86  3.000
 INX  HC3   C3   C2    119.03  3.000
 INX  C4    C3   C2    121.11  3.000
 INX  C7    C4   C5    120.93  3.000
 INX  C7    C4   C3    121.35  3.000
 INX  C5    C4   C3    117.69  3.000
 INX  HC5   C5   C6    118.34  3.000
 INX  HC5   C5   C4    118.72  3.000
 INX  C6    C5   C4    122.94  3.000
 INX  C27   C6   C5    118.50  3.000
 INX  C27   C6   C1    123.24  3.000
 INX  C5    C6   C1    118.25  3.000
 INX  HC72  C7   HC71  106.77  3.000
 INX  HC72  C7   C8    107.64  3.000
 INX  HC71  C7   C8    109.13  3.000
 INX  HC72  C7   C4    110.29  3.000
 INX  HC71  C7   C4    110.05  3.000
 INX  C8    C7   C4    112.75  3.000
 INX  HC8   C8   C11   106.36  3.000
 INX  HC8   C8   N10   109.97  3.000
 INX  C11   C8   N10   112.23  3.000
 INX  HC8   C8   C7    108.82  3.000
 INX  C11   C8   C7    110.47  3.000
 INX  N10   C8   C7    108.92  3.000
 INX  C23   O9   C1    119.44  3.000
 INX  HN10  N10  C12   119.51  3.000
 INX  HN10  N10  C8    118.70  3.000
 INX  C12   N10  C8    121.68  3.000
 INX  O14   C11  N13   123.77  3.000
 INX  O14   C11  C8    120.98  3.000
 INX  N13   C11  C8    115.21  3.000
 INX  C21   C12  O20   121.99  3.000
 INX  C21   C12  N10   115.18  3.000
 INX  O20   C12  N10   122.75  3.000
 INX  HN13  N13  C15   117.95  3.000
 INX  HN13  N13  C11   118.59  3.000
 INX  C15   N13  C11   123.46  3.000
 INX  H152  C15  H151  106.80  3.000
 INX  H152  C15  C16   109.86  3.000
 INX  H151  C15  C16   109.83  3.000
 INX  H152  C15  N13   108.61  3.000
 INX  H151  C15  N13   107.46  3.000
 INX  C16   C15  N13   114.01  3.000
 INX  H162  C16  H161  106.43  3.000
 INX  H162  C16  C17   110.70  3.000
 INX  H161  C16  C17   109.19  3.000
 INX  H162  C16  C15   109.00  3.000
 INX  H161  C16  C15   107.61  3.000
 INX  C17   C16  C15   113.61  3.000
 INX  H172  C17  H171  106.06  3.000
 INX  H172  C17  C18   108.70  3.000
 INX  H171  C17  C18   109.40  3.000
 INX  H172  C17  C16   108.77  3.000
 INX  H171  C17  C16   109.83  3.000
 INX  C18   C17  C16   113.79  3.000
 INX  H182  C18  H181  105.95  3.000
 INX  H182  C18  C19   109.42  3.000
 INX  H181  C18  C19   108.99  3.000
 INX  H182  C18  C17   108.96  3.000
 INX  H181  C18  C17   108.83  3.000
 INX  C19   C18  C17   114.35  3.000
 INX  H193  C19  H192  107.62  3.000
 INX  H193  C19  H191  107.41  3.000
 INX  H192  C19  H191  107.35  3.000
 INX  H193  C19  C18   111.09  3.000
 INX  H192  C19  C18   112.10  3.000
 INX  H191  C19  C18   111.06  3.000
 INX  HC21  C21  C30   108.15  3.000
 INX  HC21  C21  N22   108.71  3.000
 INX  C30   C21  N22   110.26  3.000
 INX  HC21  C21  C12   109.53  3.000
 INX  C30   C21  C12   109.00  3.000
 INX  N22   C21  C12   111.14  3.000
 INX  HN22  N22  C37   119.06  3.000
 INX  HN22  N22  C21   118.77  3.000
 INX  C37   N22  C21   122.12  3.000
 INX  H232  C23  H231  106.60  3.000
 INX  H232  C23  C24   108.49  3.000
 INX  H231  C23  C24   108.98  3.000
 INX  H232  C23  O9    110.73  3.000
 INX  H231  C23  O9    110.89  3.000
 INX  C24   C23  O9    111.02  3.000
 INX  O26   C24  O25   128.19  3.000
 INX  O26   C24  C23   118.59  3.000
 INX  O25   C24  C23   113.22  3.000
 INX  O29   C27  O28   127.35  3.000
 INX  O29   C27  C6    115.69  3.000
 INX  O28   C27  C6    116.92  3.000
 INX  H302  C30  H301  106.90  3.000
 INX  H302  C30  C31   110.28  3.000
 INX  H301  C30  C31   110.35  3.000
 INX  H302  C30  C21   108.30  3.000
 INX  H301  C30  C21   109.38  3.000
 INX  C31   C30  C21   111.50  3.000
 INX  C36   C31  C32   118.63  3.000
 INX  C36   C31  C30   121.00  3.000
 INX  C32   C31  C30   120.35  3.000
 INX  HC32  C32  C33   119.66  3.000
 INX  HC32  C32  C31   119.54  3.000
 INX  C33   C32  C31   120.79  3.000
 INX  HC33  C33  C34   120.08  3.000
 INX  HC33  C33  C32   119.83  3.000
 INX  C34   C33  C32   120.10  3.000
 INX  HC34  C34  C35   120.23  3.000
 INX  HC34  C34  C33   120.18  3.000
 INX  C35   C34  C33   119.59  3.000
 INX  HC35  C35  C36   119.79  3.000
 INX  HC35  C35  C34   120.11  3.000
 INX  C36   C35  C34   120.10  3.000
 INX  HC36  C36  C35   119.67  3.000
 INX  HC36  C36  C31   119.53  3.000
 INX  C35   C36  C31   120.80  3.000
 INX  O43   C37  C38   122.37  3.000
 INX  O43   C37  N22   121.60  3.000
 INX  C38   C37  N22   115.97  3.000
 INX  H382  C38  H381  106.35  3.000
 INX  H382  C38  C39   110.51  3.000
 INX  H381  C38  C39   109.64  3.000
 INX  H382  C38  C37   110.84  3.000
 INX  H381  C38  C37   106.97  3.000
 INX  C39   C38  C37   112.29  3.000
 INX  H392  C39  H391  105.22  3.000
 INX  H392  C39  C40   108.92  3.000
 INX  H391  C39  C40   108.80  3.000
 INX  H392  C39  C38   109.15  3.000
 INX  H391  C39  C38   109.98  3.000
 INX  C40   C39  C38   114.37  3.000
 INX  O42   C40  O41   126.90  3.000
 INX  O42   C40  C39   115.95  3.000
 INX  O41   C40  C39   117.15  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  O20   C12  N10  C8      0.00   0.0  0
 INX  CONST_30  C21   C12  N10  C8    180.00   0.0  0
 INX  CONST_31  C15   N13  C11  C8    180.00   0.0  0
 INX  CONST_32  C15   N13  C11  O14     0.00   0.0  0
 INX  CONST_33  C38   C37  N22  C21   180.00   0.0  0
 INX  CONST_34  O43   C37  N22  C21     0.00   0.0  0
 INX  CONST_35  HN13  N13  C11  C8      0.00   0.0  0
 INX  CONST_36  HN10  N10  C12  O20   180.00   0.0  0
 INX  CONST_37  HN22  N22  C37  C38     0.00   0.0  0
 INX  Var_01    O28   C27  C6   C1    -46.64  30.0  2
 INX  Var_02    C8    C7   C4   C3   -102.51  30.0  2
 INX  Var_03    C32   C31  C30  C21   -71.58  30.0  2
 INX  Var_04    C24   C23  O9   C1    173.74  30.0  3
 INX  Var_05    O25   C24  C23  O9    179.16  30.0  3
 INX  Var_06    C16   C15  N13  C11    87.83  30.0  3
 INX  Var_07    C17   C16  C15  N13    64.31  30.0  3
 INX  Var_08    C18   C17  C16  C15   171.48  30.0  3
 INX  Var_09    C19   C18  C17  C16    64.15  30.0  3
 INX  Var_10    C39   C38  C37  N22   137.16  30.0  3
 INX  Var_11    C40   C39  C38  C37   -61.91  30.0  3
 INX  Var_12    O41   C40  C39  C38     3.05  30.0  3
 INX  Var_13    H191  C19  C18  C17   178.89  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-3  C39   0.020
 INX  plan-3  C40   0.020
 INX  plan-3  O41   0.020
 INX  plan-3  O42   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

