# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Mon May 11 15:41:39 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  69  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   0.370  -0.5347   0.6288  -7.5641
 INZ  O2    O  OC    -1  -0.616  -0.8527  -0.1949  -8.4429
 INZ  O3    O  O      0  -0.594  -0.7409   1.8522  -7.5637
 INZ  C4    C  CR6    0   0.381   0.8075   0.6647  -4.1506
 INZ  C5    C  CR16   0  -0.353   0.8950   1.6850  -3.2006
 INZ  C6    C  CR16   0  -0.306   1.3858   1.4283  -1.9316
 INZ  C7    C  CR6    0   0.087   1.8047   0.1525  -1.5590
 INZ  C8    C  CR16   0  -0.286   1.7129  -0.8561  -2.5122
 INZ  C9    C  CR16   0  -0.363   1.2230  -0.6199  -3.7890
 INZ  C10   C  CH1    0  -0.208   0.2214   0.0237  -6.3600
 INZ  C11   C  CH2    0  -0.549   2.3119  -0.1363  -0.1730
 INZ  C12   C  CH1    0  -0.147   1.3179  -0.9616   0.6598
 INZ  O13   O  O2     0  -0.470   0.2980   1.0042  -5.3415
 INZ  C14   C  C      0   0.371   1.6205  -0.4329  -6.8420
 INZ  O15   O  OC    -1  -0.609   1.7031  -1.6039  -7.2565
 INZ  O16   O  O      0  -0.598   2.5218   0.4222  -6.7989
 INZ  N17   N  NH1    0  -0.705   0.0842  -0.2323   0.8126
 INZ  C18   C  C      0   0.529   1.9813  -1.3138   1.9893
 INZ  C19   C  C      0   0.744  -1.0371  -0.8998   1.2492
 INZ  N20   N  NH1    0  -0.621   1.6924  -0.5137   3.0190
 INZ  O21   O  O      0  -0.512   2.7837  -2.2391   2.0364
 INZ  C22   C  CH2    0  -0.261   2.2103  -0.6835   4.3568
 INZ  C23   C  CH2    0  -0.447   2.7511   0.6185   4.9305
 INZ  C24   C  CH2    0  -0.419   3.1907   0.4627   6.3798
 INZ  C25   C  CH2    0  -0.418   3.7010   1.7613   6.9928
 INZ  C26   C  CH3    0  -0.663   4.1347   1.5952   8.4423
 INZ  O27   O  O      0  -0.531  -0.9407  -1.9781   1.8239
 INZ  N28   N  NH1    0  -0.664  -2.2023  -0.2671   1.0071
 INZ  C29   C  CH1    0  -0.202  -3.4745  -0.6997   1.5196
 INZ  C30   C  CH2    0  -0.517  -3.9065   0.1577   2.7272
 INZ  C31   C  C      0   0.416  -4.5793  -0.6396   0.4383
 INZ  O32   O  O      0  -0.611  -5.6634  -1.1612   0.7605
 INZ  O33   O  OC    -1  -0.596  -4.3092  -0.0576  -0.6281
 INZ  C34   C  CR6    0   0.153  -2.8515   0.2376   3.7912
 INZ  C35   C  CR16   0  -0.307  -1.9585   1.3059   3.8322
 INZ  C36   C  CR16   0  -0.259  -0.9706   1.3760   4.8061
 INZ  C37   C  CR16   0  -0.273  -0.8551   0.3692   5.7549
 INZ  C38   C  CR16   0  -0.242  -1.7343  -0.7057   5.7205
 INZ  C39   C  CR16   0  -0.296  -2.7207  -0.7679   4.7464
 INZ  HC5   H  HCR6   0   0.253   0.5784   2.6858  -3.4681
 INZ  HC6   H  HCR6   0   0.251   1.4477   2.2438  -1.2196
 INZ  HC8   H  HCR6   0   0.248   2.0350  -1.8604  -2.2598
 INZ  HC9   H  HCR6   0   0.271   1.1826  -1.4454  -4.4858
 INZ  HC10  H  HCH1   0   0.214  -0.3453  -0.8447  -6.0010
 INZ  H111  H  HCH2   0   0.261   2.5307   0.7997   0.3482
 INZ  H112  H  HCH2   0   0.272   3.2470  -0.6969  -0.2235
 INZ  HC12  H  HCH1   0   0.262   1.1512  -1.9151   0.1466
 INZ  HN17  H  HNH1   0   0.387  -0.0501   0.5497   0.1889
 INZ  HN20  H  HNH1   0   0.397   0.9506   0.1590   2.8894
 INZ  H221  H  HCH2   0   0.244   2.9973  -1.4359   4.3277
 INZ  H222  H  HCH2   0   0.231   1.4192  -1.0718   5.0058
 INZ  H231  H  HCH2   0   0.217   1.9797   1.3933   4.8670
 INZ  H232  H  HCH2   0   0.227   3.5895   0.9652   4.3188
 INZ  H241  H  HCH2   0   0.216   3.9729  -0.3012   6.4459
 INZ  H242  H  HCH2   0   0.212   2.3514   0.0879   6.9776
 INZ  H251  H  HCH2   0   0.212   2.9168   2.5217   6.9294
 INZ  H252  H  HCH2   0   0.213   4.5382   2.1376   6.3971
 INZ  H261  H  HCH3   0   0.227   4.4780   2.5378   8.8699
 INZ  H262  H  HCH3   0   0.216   3.3099   1.2339   9.0599
 INZ  H263  H  HCH3   0   0.217   4.9511   0.8758   8.5312
 INZ  HN28  H  HNH1   0   0.375  -2.2182   0.5391   0.4030
 INZ  HC29  H  HCH1   0   0.248  -3.3678  -1.7328   1.8539
 INZ  H301  H  HCH2   0   0.237  -4.1455   1.1657   2.3753
 INZ  H302  H  HCH2   0   0.246  -4.8275  -0.2633   3.1332
 INZ  HC35  H  HCR6   0   0.241  -2.0426   2.0998   3.0995
 INZ  HC36  H  HCR6   0   0.250  -0.2942   2.2218   4.8245
 INZ  HC37  H  HCR6   0   0.255  -0.0898   0.4244   6.5191
 INZ  HC38  H  HCR6   0   0.249  -1.6540  -1.4946   6.4575
 INZ  HC39  H  HCR6   0   0.241  -3.4050  -1.6089   4.7342

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    deloc     1.246  0.020  1.246
 INZ  C1   O3    deloc     1.241  0.020  1.241
 INZ  C1   C10   single    1.545  0.020  1.545
 INZ  C4   C5    aromatic  1.397  0.020  1.397
 INZ  C4   C9    aromatic  1.398  0.020  1.398
 INZ  C4   O13   single    1.339  0.020  1.339
 INZ  C5   C6    aromatic  1.385  0.020  1.385
 INZ  C5   HC5   single    0.930  0.020  1.080
 INZ  C6   C7    aromatic  1.394  0.020  1.394
 INZ  C6   HC6   single    0.930  0.020  1.080
 INZ  C7   C8    aromatic  1.391  0.020  1.391
 INZ  C7   C11   single    1.504  0.020  1.504
 INZ  C8   C9    aromatic  1.388  0.020  1.388
 INZ  C8   HC8   single    0.930  0.020  1.080
 INZ  C9   HC9   single    0.930  0.020  1.080
 INZ  C10  O13   single    1.416  0.020  1.416
 INZ  C10  C14   single    1.549  0.020  1.549
 INZ  C10  HC10  single    0.970  0.020  1.090
 INZ  C11  C12   single    1.537  0.020  1.537
 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    1.527  0.020  1.527
 INZ  C12  HC12  single    0.970  0.020  1.090
 INZ  C14  O15   deloc     1.245  0.020  1.245
 INZ  C14  O16   deloc     1.243  0.020  1.243
 INZ  N17  C19   single    1.376  0.020  1.376
 INZ  N17  HN17  single    0.890  0.020  1.040
 INZ  C18  N20   single    1.336  0.020  1.336
 INZ  C18  O21   double    1.226  0.020  1.226
 INZ  C19  O27   double    1.226  0.020  1.226
 INZ  C19  N28   single    1.348  0.020  1.348
 INZ  N20  C22   single    1.445  0.020  1.445
 INZ  N20  HN20  single    0.860  0.020  1.020
 INZ  C22  C23   single    1.522  0.020  1.522
 INZ  C22  H221  single    0.970  0.020  1.090
 INZ  C22  H222  single    0.970  0.020  1.090
 INZ  C23  C24   single    1.522  0.020  1.522
 INZ  C23  H231  single    0.970  0.020  1.090
 INZ  C23  H232  single    0.970  0.020  1.090
 INZ  C24  C25   single    1.524  0.020  1.524
 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    1.438  0.020  1.438
 INZ  N28  HN28  single    0.860  0.020  1.020
 INZ  C29  C30   single    1.543  0.020  1.543
 INZ  C29  C31   single    1.547  0.020  1.547
 INZ  C29  HC29  single    0.970  0.020  1.090
 INZ  C30  C34   single    1.500  0.020  1.500
 INZ  C30  H301  single    0.970  0.020  1.090
 INZ  C30  H302  single    0.970  0.020  1.090
 INZ  C31  O32   deloc     1.245  0.020  1.245
 INZ  C31  O33   deloc     1.245  0.020  1.245
 INZ  C34  C35   aromatic  1.393  0.020  1.393
 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  1.389  0.020  1.389
 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    117.85  3.000
 INZ  C10   C1   O2    114.56  3.000
 INZ  O3    C1   O2    127.58  3.000
 INZ  O13   C4   C9    125.18  3.000
 INZ  O13   C4   C5    116.33  3.000
 INZ  C9    C4   C5    118.47  3.000
 INZ  HC5   C5   C6    120.08  3.000
 INZ  HC5   C5   C4    119.25  3.000
 INZ  C6    C5   C4    120.67  3.000
 INZ  HC6   C6   C7    119.72  3.000
 INZ  HC6   C6   C5    118.86  3.000
 INZ  C7    C6   C5    121.42  3.000
 INZ  C11   C7   C8    120.97  3.000
 INZ  C11   C7   C6    121.57  3.000
 INZ  C8    C7   C6    117.44  3.000
 INZ  HC8   C8   C9    118.46  3.000
 INZ  HC8   C8   C7    119.50  3.000
 INZ  C9    C8   C7    122.03  3.000
 INZ  HC9   C9   C8    118.44  3.000
 INZ  HC9   C9   C4    121.60  3.000
 INZ  C8    C9   C4    119.96  3.000
 INZ  HC10  C10  C14   109.58  3.000
 INZ  HC10  C10  O13   109.92  3.000
 INZ  C14   C10  O13   112.28  3.000
 INZ  HC10  C10  C1    108.19  3.000
 INZ  C14   C10  C1    108.36  3.000
 INZ  O13   C10  C1    108.41  3.000
 INZ  H112  C11  H111  106.88  3.000
 INZ  H112  C11  C12   107.66  3.000
 INZ  H111  C11  C12   109.32  3.000
 INZ  H112  C11  C7    110.18  3.000
 INZ  H111  C11  C7    110.02  3.000
 INZ  C12   C11  C7    112.60  3.000
 INZ  HC12  C12  C18   105.85  3.000
 INZ  HC12  C12  N17   111.09  3.000
 INZ  C18   C12  N17   113.35  3.000
 INZ  HC12  C12  C11   108.18  3.000
 INZ  C18   C12  C11   108.34  3.000
 INZ  N17   C12  C11   109.83  3.000
 INZ  C10   O13  C4    119.00  3.000
 INZ  O16   C14  O15   127.62  3.000
 INZ  O16   C14  C10   116.19  3.000
 INZ  O15   C14  C10   116.16  3.000
 INZ  HN17  N17  C19   117.62  3.000
 INZ  HN17  N17  C12   116.13  3.000
 INZ  C19   N17  C12   119.06  3.000
 INZ  O21   C18  N20   124.35  3.000
 INZ  O21   C18  C12   119.47  3.000
 INZ  N20   C18  C12   116.05  3.000
 INZ  N28   C19  O27   124.42  3.000
 INZ  N28   C19  N17   114.81  3.000
 INZ  O27   C19  N17   120.76  3.000
 INZ  HN20  N20  C22   117.42  3.000
 INZ  HN20  N20  C18   117.32  3.000
 INZ  C22   N20  C18   124.47  3.000
 INZ  H222  C22  H221  107.03  3.000
 INZ  H222  C22  C23   109.68  3.000
 INZ  H221  C22  C23   110.14  3.000
 INZ  H222  C22  N20   109.37  3.000
 INZ  H221  C22  N20   108.39  3.000
 INZ  C23   C22  N20   112.08  3.000
 INZ  H232  C23  H231  106.45  3.000
 INZ  H232  C23  C24   110.08  3.000
 INZ  H231  C23  C24   109.33  3.000
 INZ  H232  C23  C22   109.42  3.000
 INZ  H231  C23  C22   109.46  3.000
 INZ  C24   C23  C22   111.95  3.000
 INZ  H242  C24  H241  105.98  3.000
 INZ  H242  C24  C25   109.16  3.000
 INZ  H241  C24  C25   109.32  3.000
 INZ  H242  C24  C23   109.45  3.000
 INZ  H241  C24  C23   109.57  3.000
 INZ  C25   C24  C23   113.10  3.000
 INZ  H252  C25  H251  106.13  3.000
 INZ  H252  C25  C26   109.75  3.000
 INZ  H251  C25  C26   109.58  3.000
 INZ  H252  C25  C24   109.29  3.000
 INZ  H251  C25  C24   109.20  3.000
 INZ  C26   C25  C24   112.68  3.000
 INZ  H263  C26  H262  107.50  3.000
 INZ  H263  C26  H261  107.60  3.000
 INZ  H262  C26  H261  107.58  3.000
 INZ  H263  C26  C25   111.25  3.000
 INZ  H262  C26  C25   111.07  3.000
 INZ  H261  C26  C25   111.64  3.000
 INZ  HN28  N28  C29   116.12  3.000
 INZ  HN28  N28  C19   119.80  3.000
 INZ  C29   N28  C19   124.02  3.000
 INZ  HC29  C29  C31   108.71  3.000
 INZ  HC29  C29  C30   108.29  3.000
 INZ  C31   C29  C30   109.00  3.000
 INZ  HC29  C29  N28   107.91  3.000
 INZ  C31   C29  N28   111.78  3.000
 INZ  C30   C29  N28   111.06  3.000
 INZ  H302  C30  H301  106.91  3.000
 INZ  H302  C30  C34   110.50  3.000
 INZ  H301  C30  C34   109.43  3.000
 INZ  H302  C30  C29   108.25  3.000
 INZ  H301  C30  C29   108.75  3.000
 INZ  C34   C30  C29   112.81  3.000
 INZ  O33   C31  O32   127.33  3.000
 INZ  O33   C31  C29   117.52  3.000
 INZ  O32   C31  C29   115.12  3.000
 INZ  C39   C34  C35   118.24  3.000
 INZ  C39   C34  C30   120.92  3.000
 INZ  C35   C34  C30   120.83  3.000
 INZ  HC35  C35  C36   119.49  3.000
 INZ  HC35  C35  C34   119.48  3.000
 INZ  C36   C35  C34   121.02  3.000
 INZ  HC36  C36  C37   120.19  3.000
 INZ  HC36  C36  C35   119.70  3.000
 INZ  C37   C36  C35   120.12  3.000
 INZ  HC37  C37  C38   120.28  3.000
 INZ  HC37  C37  C36   120.27  3.000
 INZ  C38   C37  C36   119.45  3.000
 INZ  HC38  C38  C39   119.87  3.000
 INZ  HC38  C38  C37   120.00  3.000
 INZ  C39   C38  C37   120.13  3.000
 INZ  HC39  C39  C38   119.42  3.000
 INZ  HC39  C39  C34   119.53  3.000
 INZ  C38   C39  C34   121.05  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_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_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  Var_01    C12   C11  C7   C6    107.83  30.0  2
 INZ  Var_02    C35   C34  C30  C29    95.15  30.0  2
 INZ  Var_03    C14   C10  O13  C4    -66.29  30.0  1
 INZ  Var_04    O15   C14  C10  C1    -90.17  30.0  3
 INZ  Var_05    O13   C10  C1   O2   -169.28  30.0  3
 INZ  Var_06    C23   C22  N20  C18   132.22  30.0  3
 INZ  Var_07    C24   C23  C22  N20   175.31  30.0  3
 INZ  Var_08    C25   C24  C23  C22  -178.40  30.0  3
 INZ  Var_09    C26   C25  C24  C23   179.87  30.0  3
 INZ  Var_10    H261  C26  C25  C24  -178.87  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-3  C29   0.020
 INZ  plan-3  C31   0.020
 INZ  plan-3  O32   0.020
 INZ  plan-3  O33   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

