# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Sat May  9 18:13:39 2020
#   Inital geometry file: a 178 line input string
#   Ligand name: {4-[(2S)-2-({[(1S)-1-carboxy-2-phenylethyl]carbamoyl}amino)-3-oxo-3-(pentylamino)propyl]phenoxy}propanedioic acid
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CCCCCNC(=O)[C@H](Cc1ccc(OC(C(O)=O)C(O)=O)cc1)NC(=O)N[C@@H](Cc2ccccc2)C(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
 INZ  INZ  '{4-[(2S)-2-({[(1S)-1-carboxy-2-phenylethyl]carbamoyl}amino)-3-oxo-3-(pentylamino)propyl]phenoxy}propanedioic acid'  ligand  72  39  .  2021-08-11  2021-08-11  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_INZ
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
 INZ  C1    C  C     0   0.538  -0.8354   0.8350  -7.5323
 INZ  O2    O  OH1   0  -0.578  -0.9106   0.0646  -8.5998
 INZ  O3    O  O     0  -0.401  -1.3942   1.8834  -7.3853
 INZ  C4    C  CR6   0   0.371   0.7736   0.7624  -4.2877
 INZ  C5    C  CR16  0  -0.331   0.9374   1.7770  -3.3505
 INZ  C6    C  CR16  0  -0.309   1.5256   1.5007  -2.1282
 INZ  C7    C  CR6   0   0.110   1.9630   0.2175  -1.8070
 INZ  C8    C  CR16  0  -0.282   1.7877  -0.7829  -2.7550
 INZ  C9    C  CR16  0  -0.350   1.1992  -0.5275  -3.9866
 INZ  C10   C  CH1   0  -0.191   0.0649   0.1985  -6.4759
 INZ  C11   C  CH2   0  -0.559   2.5916  -0.0836  -0.4747
 INZ  C12   C  CH1   0  -0.149   1.6713  -0.9021   0.4438
 INZ  O13   O  O2    0  -0.467   0.1836   1.1307  -5.4541
 INZ  C14   C  C     0   0.511   1.4338  -0.1169  -7.0869
 INZ  O15   O  OH1   0  -0.571   1.4772  -1.3337  -7.5893
 INZ  O16   O  O     0  -0.404   2.3332   0.6771  -7.0950
 INZ  N17   N  NH1   0  -0.710   0.4639  -0.1609   0.7058
 INZ  C18   C  C     0   0.537   2.4546  -1.2444   1.7099
 INZ  C19   C  C     0   0.757  -0.6374  -0.8029   1.1981
 INZ  N20   N  NH1   0  -0.631   2.2453  -0.4507   2.7620
 INZ  O21   O  O     0  -0.507   3.2711  -2.1571   1.6987
 INZ  C22   C  CH2   0  -0.232   3.0177  -0.5294   3.9839
 INZ  C23   C  CH2   0  -0.470   2.3475   0.2536   5.1005
 INZ  C24   C  CH2   0  -0.411   3.2231   0.3322   6.3437
 INZ  C25   C  CH2   0  -0.424   2.5652   1.0916   7.4889
 INZ  C26   C  CH3   0  -0.661   3.4726   1.2237   8.7037
 INZ  O27   O  O     0  -0.523  -0.5873  -1.9603   1.5910
 INZ  N28   N  NH1   0  -0.672  -1.7598  -0.0425   1.2428
 INZ  C29   C  CH1   0  -0.203  -3.0259  -0.5423   1.6852
 INZ  C30   C  CH2   0  -0.543  -3.6909   0.4235   2.6755
 INZ  C31   C  C     0   0.562  -3.9678  -0.8800   0.5342
 INZ  O32   O  O     0  -0.443  -5.1605  -0.9971   0.6665
 INZ  O33   O  OH1   0  -0.576  -3.3346  -1.0696  -0.6104
 INZ  C34   C  CR6   0   0.155  -2.8583   0.5937   3.9144
 INZ  C35   C  CR16  0  -0.308  -1.9244   1.6206   4.0258
 INZ  C36   C  CR16  0  -0.235  -1.1390   1.7471   5.1639
 INZ  C37   C  CR16  0  -0.266  -1.2780   0.8454   6.2102
 INZ  C38   C  CR16  0  -0.243  -2.2054  -0.1832   6.1106
 INZ  C39   C  CR16  0  -0.304  -2.9867  -0.3059   4.9701
 INZ  HO2   H  HOH1  0   0.499  -1.4887   0.4645  -9.2680
 INZ  HC5   H  HCR6  0   0.270   0.6102   2.7817  -3.5864
 INZ  HC6   H  HCR6  0   0.262   1.6543   2.3082  -1.4163
 INZ  HC8   H  HCR6  0   0.260   2.1203  -1.7919  -2.5409
 INZ  HC9   H  HCR6  0   0.279   1.0928  -1.3511  -4.6801
 INZ  HC10  H  HCH1  0   0.325  -0.4250  -0.7292  -6.1499
 INZ  H111  H  HCH2  0   0.269   2.8658   0.8484   0.0273
 INZ  H112  H  HCH2  0   0.282   3.5136  -0.6498  -0.6150
 INZ  HC12  H  HCH1  0   0.274   1.4425  -1.8524  -0.0483
 INZ  HO15  H  HOH1  0   0.494   2.3350  -1.4974  -8.0124
 INZ  HN17  H  HNH1  0   0.396   0.3333   0.7062   0.2074
 INZ  HN20  H  HNH1  0   0.395   1.5736   0.2950   2.6665
 INZ  H221  H  HCH2  0   0.227   4.0279  -0.1416   3.8132
 INZ  H222  H  HCH2  0   0.236   3.1266  -1.5755   4.2760
 INZ  H231  H  HCH2  0   0.235   1.3857  -0.2061   5.3461
 INZ  H232  H  HCH2  0   0.220   2.1223   1.2685   4.7540
 INZ  H241  H  HCH2  0   0.214   4.1716   0.8162   6.0873
 INZ  H242  H  HCH2  0   0.215   3.4788  -0.6784   6.6799
 INZ  H251  H  HCH2  0   0.215   1.6398   0.5827   7.7741
 INZ  H252  H  HCH2  0   0.212   2.2690   2.0859   7.1402
 INZ  H261  H  HCH3  0   0.228   2.9871   1.7742   9.5100
 INZ  H262  H  HCH3  0   0.217   3.7543   0.2440   9.0944
 INZ  H263  H  HCH3  0   0.217   4.3928   1.7533   8.4493
 INZ  HN28  H  HNH1  0   0.397  -1.7358   0.8956   0.8748
 INZ  HC29  H  HCH1  0   0.312  -2.8446  -1.4906   2.2017
 INZ  H301  H  HCH2  0   0.266  -3.8544   1.3881   2.1870
 INZ  H302  H  HCH2  0   0.272  -4.6731   0.0319   2.9386
 INZ  HO33  H  HOH1  0   0.483  -3.9716  -1.3131  -1.2993
 INZ  HC35  H  HCR6  0   0.243  -1.8143   2.3368   3.2202
 INZ  HC36  H  HCR6  0   0.248  -0.4160   2.5499   5.2329
 INZ  HC37  H  HCR6  0   0.253  -0.6693   0.9441   7.0996
 INZ  HC38  H  HCR6  0   0.253  -2.3250  -0.8877   6.9238
 INZ  HC39  H  HCR6  0   0.247  -3.7114  -1.1093   4.9021

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
 INZ  C1   O2    single    1.319  0.020  1.319
 INZ  C1   O3    double    1.197  0.020  1.197
 INZ  C1   C10   single    1.527  0.020  1.527
 INZ  O2   HO2   single    0.850  0.020  0.980
 INZ  C4   C5    aromatic  1.391  0.020  1.391
 INZ  C4   C9    aromatic  1.391  0.020  1.391
 INZ  C4   O13   single    1.358  0.020  1.358
 INZ  C5   C6    aromatic  1.384  0.020  1.384
 INZ  C5   HC5   single    0.930  0.020  1.080
 INZ  C6   C7    aromatic  1.393  0.020  1.393
 INZ  C6   HC6   single    0.930  0.020  1.080
 INZ  C7   C8    aromatic  1.389  0.020  1.389
 INZ  C7   C11   single    1.504  0.020  1.504
 INZ  C8   C9    aromatic  1.389  0.020  1.389
 INZ  C8   HC8   single    0.930  0.020  1.080
 INZ  C9   HC9   single    0.930  0.020  1.080
 INZ  C10  O13   single    1.388  0.020  1.388
 INZ  C10  C14   single    1.532  0.020  1.532
 INZ  C10  HC10  single    0.970  0.020  1.090
 INZ  C11  C12   single    1.536  0.020  1.536
 INZ  C11  H111  single    0.970  0.020  1.090
 INZ  C11  H112  single    0.970  0.020  1.090
 INZ  C12  N17   single    1.441  0.020  1.441
 INZ  C12  C18   single    1.528  0.020  1.528
 INZ  C12  HC12  single    0.970  0.020  1.090
 INZ  C14  O15   single    1.317  0.020  1.317
 INZ  C14  O16   double    1.200  0.020  1.200
 INZ  O15  HO15  single    0.850  0.020  0.980
 INZ  N17  C19   single    1.367  0.020  1.367
 INZ  N17  HN17  single    0.890  0.020  1.040
 INZ  C18  N20   single    1.334  0.020  1.334
 INZ  C18  O21   double    1.225  0.020  1.225
 INZ  C19  O27   double    1.223  0.020  1.223
 INZ  C19  N28   single    1.356  0.020  1.356
 INZ  N20  C22   single    1.448  0.020  1.448
 INZ  N20  HN20  single    0.860  0.020  1.020
 INZ  C22  C23   single    1.520  0.020  1.520
 INZ  C22  H221  single    0.970  0.020  1.090
 INZ  C22  H222  single    0.970  0.020  1.090
 INZ  C23  C24   single    1.523  0.020  1.523
 INZ  C23  H231  single    0.970  0.020  1.090
 INZ  C23  H232  single    0.970  0.020  1.090
 INZ  C24  C25   single    1.523  0.020  1.523
 INZ  C24  H241  single    0.970  0.020  1.090
 INZ  C24  H242  single    0.970  0.020  1.090
 INZ  C25  C26   single    1.522  0.020  1.522
 INZ  C25  H251  single    0.970  0.020  1.090
 INZ  C25  H252  single    0.970  0.020  1.090
 INZ  C26  H261  single    0.970  0.020  1.090
 INZ  C26  H262  single    0.970  0.020  1.090
 INZ  C26  H263  single    0.970  0.020  1.090
 INZ  N28  C29   single    1.431  0.020  1.431
 INZ  N28  HN28  single    0.860  0.020  1.020
 INZ  C29  C30   single    1.535  0.020  1.535
 INZ  C29  C31   single    1.525  0.020  1.525
 INZ  C29  HC29  single    0.970  0.020  1.090
 INZ  C30  C34   single    1.502  0.020  1.502
 INZ  C30  H301  single    0.970  0.020  1.090
 INZ  C30  H302  single    0.970  0.020  1.090
 INZ  C31  O32   double    1.206  0.020  1.206
 INZ  C31  O33   single    1.322  0.020  1.322
 INZ  O33  HO33  single    0.850  0.020  0.980
 INZ  C34  C35   aromatic  1.392  0.020  1.392
 INZ  C34  C39   aromatic  1.393  0.020  1.393
 INZ  C35  C36   aromatic  1.389  0.020  1.389
 INZ  C35  HC35  single    0.930  0.020  1.080
 INZ  C36  C37   aromatic  1.388  0.020  1.388
 INZ  C36  HC36  single    0.930  0.020  1.080
 INZ  C37  C38   aromatic  1.388  0.020  1.388
 INZ  C37  HC37  single    0.930  0.020  1.080
 INZ  C38  C39   aromatic  1.388  0.020  1.388
 INZ  C38  HC38  single    0.930  0.020  1.080
 INZ  C39  HC39  single    0.930  0.020  1.080

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
 INZ  C10   C1   O3    123.73  3.000
 INZ  C10   C1   O2    110.50  3.000
 INZ  O3    C1   O2    125.77  3.000
 INZ  HO2   O2   C1    110.54  3.000
 INZ  O13   C4   C9    124.77  3.000
 INZ  O13   C4   C5    115.60  3.000
 INZ  C9    C4   C5    119.63  3.000
 INZ  HC5   C5   C6    120.40  3.000
 INZ  HC5   C5   C4    119.64  3.000
 INZ  C6    C5   C4    119.96  3.000
 INZ  HC6   C6   C7    119.82  3.000
 INZ  HC6   C6   C5    118.79  3.000
 INZ  C7    C6   C5    121.38  3.000
 INZ  C11   C7   C8    120.88  3.000
 INZ  C11   C7   C6    121.33  3.000
 INZ  C8    C7   C6    117.79  3.000
 INZ  HC8   C8   C9    118.46  3.000
 INZ  HC8   C8   C7    119.79  3.000
 INZ  C9    C8   C7    121.75  3.000
 INZ  HC9   C9   C8    118.04  3.000
 INZ  HC9   C9   C4    122.47  3.000
 INZ  C8    C9   C4    119.48  3.000
 INZ  HC10  C10  C14   110.06  3.000
 INZ  HC10  C10  O13   112.76  3.000
 INZ  C14   C10  O13   110.82  3.000
 INZ  HC10  C10  C1    107.12  3.000
 INZ  C14   C10  C1    109.68  3.000
 INZ  O13   C10  C1    106.24  3.000
 INZ  H112  C11  H111  106.83  3.000
 INZ  H112  C11  C12   107.85  3.000
 INZ  H111  C11  C12   109.26  3.000
 INZ  H112  C11  C7    110.08  3.000
 INZ  H111  C11  C7    109.94  3.000
 INZ  C12   C11  C7    112.70  3.000
 INZ  HC12  C12  C18   106.58  3.000
 INZ  HC12  C12  N17   110.69  3.000
 INZ  C18   C12  N17   113.22  3.000
 INZ  HC12  C12  C11   108.60  3.000
 INZ  C18   C12  C11   107.92  3.000
 INZ  N17   C12  C11   109.67  3.000
 INZ  C10   O13  C4    119.16  3.000
 INZ  O16   C14  O15   125.74  3.000
 INZ  O16   C14  C10   122.43  3.000
 INZ  O15   C14  C10   111.82  3.000
 INZ  HO15  O15  C14   110.56  3.000
 INZ  HN17  N17  C19   118.53  3.000
 INZ  HN17  N17  C12   117.45  3.000
 INZ  C19   N17  C12   119.95  3.000
 INZ  O21   C18  N20   123.72  3.000
 INZ  O21   C18  C12   120.08  3.000
 INZ  N20   C18  C12   116.09  3.000
 INZ  N28   C19  O27   123.62  3.000
 INZ  N28   C19  N17   114.54  3.000
 INZ  O27   C19  N17   121.81  3.000
 INZ  HN20  N20  C22   118.40  3.000
 INZ  HN20  N20  C18   118.02  3.000
 INZ  C22   N20  C18   123.33  3.000
 INZ  H222  C22  H221  106.79  3.000
 INZ  H222  C22  C23   109.95  3.000
 INZ  H221  C22  C23   109.81  3.000
 INZ  H222  C22  N20   109.34  3.000
 INZ  H221  C22  N20   109.96  3.000
 INZ  C23   C22  N20   110.91  3.000
 INZ  H232  C23  H231  106.24  3.000
 INZ  H232  C23  C24   109.18  3.000
 INZ  H231  C23  C24   110.12  3.000
 INZ  H232  C23  C22   109.60  3.000
 INZ  H231  C23  C22   109.64  3.000
 INZ  C24   C23  C22   111.90  3.000
 INZ  H242  C24  H241  106.10  3.000
 INZ  H242  C24  C25   109.27  3.000
 INZ  H241  C24  C25   109.25  3.000
 INZ  H242  C24  C23   109.71  3.000
 INZ  H241  C24  C23   109.25  3.000
 INZ  C25   C24  C23   113.02  3.000
 INZ  H252  C25  H251  106.07  3.000
 INZ  H252  C25  C26   109.68  3.000
 INZ  H251  C25  C26   109.67  3.000
 INZ  H252  C25  C24   109.28  3.000
 INZ  H251  C25  C24   109.23  3.000
 INZ  C26   C25  C24   112.69  3.000
 INZ  H263  C26  H262  107.53  3.000
 INZ  H263  C26  H261  107.62  3.000
 INZ  H262  C26  H261  107.66  3.000
 INZ  H263  C26  C25   111.01  3.000
 INZ  H262  C26  C25   111.20  3.000
 INZ  H261  C26  C25   111.62  3.000
 INZ  HN28  N28  C29   117.31  3.000
 INZ  HN28  N28  C19   119.34  3.000
 INZ  C29   N28  C19   123.12  3.000
 INZ  HC29  C29  C31   105.46  3.000
 INZ  HC29  C29  C30   108.20  3.000
 INZ  C31   C29  C30   111.02  3.000
 INZ  HC29  C29  N28   107.56  3.000
 INZ  C31   C29  N28   112.98  3.000
 INZ  C30   C29  N28   111.28  3.000
 INZ  H302  C30  H301  106.87  3.000
 INZ  H302  C30  C34   109.95  3.000
 INZ  H301  C30  C34   110.57  3.000
 INZ  H302  C30  C29   108.67  3.000
 INZ  H301  C30  C29   109.37  3.000
 INZ  C34   C30  C29   111.30  3.000
 INZ  O33   C31  O32   123.71  3.000
 INZ  O33   C31  C29   112.92  3.000
 INZ  O32   C31  C29   123.34  3.000
 INZ  HO33  O33  C31   109.68  3.000
 INZ  C39   C34  C35   118.52  3.000
 INZ  C39   C34  C30   120.05  3.000
 INZ  C35   C34  C30   121.41  3.000
 INZ  HC35  C35  C36   119.45  3.000
 INZ  HC35  C35  C34   119.74  3.000
 INZ  C36   C35  C34   120.80  3.000
 INZ  HC36  C36  C37   120.04  3.000
 INZ  HC36  C36  C35   119.84  3.000
 INZ  C37   C36  C35   120.13  3.000
 INZ  HC37  C37  C38   120.14  3.000
 INZ  HC37  C37  C36   120.25  3.000
 INZ  C38   C37  C36   119.61  3.000
 INZ  HC38  C38  C39   119.84  3.000
 INZ  HC38  C38  C37   120.13  3.000
 INZ  C39   C38  C37   120.03  3.000
 INZ  HC39  C39  C38   119.57  3.000
 INZ  HC39  C39  C34   119.52  3.000
 INZ  C38   C39  C34   120.92  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
 INZ  CONST_01  C7    C6   C5   C4      0.00   0.0  0
 INZ  CONST_02  C7    C8   C9   C4      0.00   0.0  0
 INZ  CONST_03  C8    C9   C4   C5      0.00   0.0  0
 INZ  CONST_04  C8    C7   C6   C5      0.00   0.0  0
 INZ  CONST_05  C9    C4   C5   C6      0.00   0.0  0
 INZ  CONST_06  C9    C8   C7   C6      0.00   0.0  0
 INZ  CONST_07  C37   C36  C35  C34     0.00   0.0  0
 INZ  CONST_08  C37   C38  C39  C34     0.00   0.0  0
 INZ  CONST_09  C38   C39  C34  C35     0.00   0.0  0
 INZ  CONST_10  C38   C37  C36  C35     0.00   0.0  0
 INZ  CONST_11  C39   C34  C35  C36     0.00   0.0  0
 INZ  CONST_12  C39   C38  C37  C36     0.00   0.0  0
 INZ  CONST_13  C11   C7   C6   C5    180.00   0.0  0
 INZ  CONST_14  O13   C4   C5   C6    180.00   0.0  0
 INZ  CONST_15  O13   C4   C9   C8    180.00   0.0  0
 INZ  CONST_16  C11   C7   C8   C9    180.00   0.0  0
 INZ  CONST_17  C36   C35  C34  C30   180.00   0.0  0
 INZ  CONST_18  C38   C39  C34  C30   180.00   0.0  0
 INZ  CONST_19  HC6   C6   C5   C4    180.00   0.0  0
 INZ  CONST_20  HC8   C8   C9   C4    180.00   0.0  0
 INZ  CONST_21  HC9   C9   C4   C5    180.00   0.0  0
 INZ  CONST_22  HC5   C5   C6   C7    180.00   0.0  0
 INZ  CONST_23  HC36  C36  C35  C34   180.00   0.0  0
 INZ  CONST_24  HC38  C38  C39  C34   180.00   0.0  0
 INZ  CONST_25  HC39  C39  C34  C35   180.00   0.0  0
 INZ  CONST_26  HC37  C37  C36  C35   180.00   0.0  0
 INZ  CONST_27  HC35  C35  C36  C37   180.00   0.0  0
 INZ  CONST_28  O27   C19  N17  C12     0.00   0.0  0
 INZ  CONST_29  C22   N20  C18  C12   180.00   0.0  0
 INZ  CONST_30  C22   N20  C18  O21     0.00   0.0  0
 INZ  CONST_31  C29   N28  C19  O27     0.00   0.0  0
 INZ  CONST_32  N28   C19  N17  C12   180.00   0.0  0
 INZ  CONST_33  C29   N28  C19  N17   180.00   0.0  0
 INZ  CONST_34  HN20  N20  C18  C12     0.00   0.0  0
 INZ  CONST_35  HN17  N17  C19  O27   180.00   0.0  0
 INZ  CONST_36  HN28  N28  C19  O27   180.00   0.0  0
 INZ  CONST_37  HO2   O2   C1   O3      0.00   0.0  0
 INZ  CONST_38  HO15  O15  C14  C10   180.00   0.0  0
 INZ  CONST_39  HO33  O33  C31  C29   180.00   0.0  0
 INZ  Var_01    C12   C11  C7   C6    107.72  30.0  2
 INZ  Var_02    C35   C34  C30  C29    92.58  30.0  2
 INZ  Var_03    C14   C10  O13  C4    -70.34  30.0  1
 INZ  Var_04    O15   C14  C10  C1    -91.01  30.0  3
 INZ  Var_05    O13   C10  C1   O2    174.48  30.0  3
 INZ  Var_06    C23   C22  N20  C18  -166.50  30.0  3
 INZ  Var_07    C24   C23  C22  N20  -172.87  30.0  3
 INZ  Var_08    C25   C24  C23  C22  -178.99  30.0  3
 INZ  Var_09    C26   C25  C24  C23  -177.23  30.0  3
 INZ  Var_10    H261  C26  C25  C24   179.69  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
 INZ  chir_01  C12  C11  N17  C18  positiv
 INZ  chir_02  C29  N28  C30  C31  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
 INZ  plan-1  C4    0.020
 INZ  plan-1  C5    0.020
 INZ  plan-1  C6    0.020
 INZ  plan-1  C7    0.020
 INZ  plan-1  C8    0.020
 INZ  plan-1  C9    0.020
 INZ  plan-1  C11   0.020
 INZ  plan-1  O13   0.020
 INZ  plan-1  HC5   0.020
 INZ  plan-1  HC6   0.020
 INZ  plan-1  HC8   0.020
 INZ  plan-1  HC9   0.020
 INZ  plan-2  C10   0.020
 INZ  plan-2  C14   0.020
 INZ  plan-2  O15   0.020
 INZ  plan-2  O16   0.020
 INZ  plan-2  HO15  0.020
 INZ  plan-3  C29   0.020
 INZ  plan-3  C31   0.020
 INZ  plan-3  O32   0.020
 INZ  plan-3  O33   0.020
 INZ  plan-3  HO33  0.020
 INZ  plan-4  C30   0.020
 INZ  plan-4  C34   0.020
 INZ  plan-4  C35   0.020
 INZ  plan-4  C36   0.020
 INZ  plan-4  C37   0.020
 INZ  plan-4  C38   0.020
 INZ  plan-4  C39   0.020
 INZ  plan-4  HC35  0.020
 INZ  plan-4  HC36  0.020
 INZ  plan-4  HC37  0.020
 INZ  plan-4  HC38  0.020
 INZ  plan-4  HC39  0.020
 INZ  plan-5  C12   0.020
 INZ  plan-5  C18   0.020
 INZ  plan-5  N20   0.020
 INZ  plan-5  O21   0.020
 INZ  plan-5  C22   0.020
 INZ  plan-5  HN20  0.020
 INZ  plan-6  C12   0.020
 INZ  plan-6  N17   0.020
 INZ  plan-6  C19   0.020
 INZ  plan-6  O27   0.020
 INZ  plan-6  N28   0.020
 INZ  plan-6  C29   0.020
 INZ  plan-6  HN17  0.020
 INZ  plan-6  HN28  0.020
 INZ  plan-7  C1    0.020
 INZ  plan-7  O2    0.020
 INZ  plan-7  O3    0.020
 INZ  plan-7  C10   0.020
 INZ  plan-7  HO2   0.020

