# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Sat May  9 05:58:04 2020
#   Inital geometry file: a 164 line input string
#   Ligand name: (2S)-6-({(1R,2S)-2-[(5-aminopentanoyl)amino]-2,3-dihydro-1H-inden-1-yl}methyl)-2-(2-carboxyethyl)-2,3-dihydro-1,4-benzodioxine-5-carboxylic acid
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: NCCCCC(=O)N[C@H]1Cc2ccccc2[C@H]1Cc3ccc4O[C@@H](CCC(O)=O)COc4c3C(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
 IY7  IY7  '(2S)-6-({(1R,2S)-2-[(5-aminopentanoyl)amino]-2,3-dihydro-1H-inden-1-yl}methyl)-2-(2-carboxyethyl)-2,3-dihydro-1,4-benzodioxine-5-carboxylic acid'  ligand  68  36  .  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_IY7
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
 IY7  C2    C  CR16  0  -0.260    0.4656   5.3964   0.1467
 IY7  C3    C  CR16  0  -0.260   -0.4916   4.4828   0.5752
 IY7  C1    C  CR16  0  -0.325    1.7467   4.9706  -0.1907
 IY7  C4    C  CR16  0  -0.309   -0.1832   3.1294   0.6680
 IY7  C12   C  CR16  0  -0.319   -1.1729   0.8807  -1.6676
 IY7  C13   C  CR16  0  -0.348   -2.5343   0.6391  -1.5942
 IY7  C16   C  CR6   0  -0.211   -0.7653  -0.8068  -0.0216
 IY7  C6    C  CR56  0   0.090    2.0520   3.6220  -0.0965
 IY7  C5    C  CR56  0   0.149    1.0924   2.7057   0.3280
 IY7  C11   C  CR6   0   0.151   -0.2653   0.1746  -0.8861
 IY7  C14   C  CR6   0   0.310   -3.0261  -0.3261  -0.7319
 IY7  C15   C  CR6   0   0.349   -2.1350  -1.0566   0.0574
 IY7  C26   C  C     0   0.555   -8.6082  -0.8520  -0.1145
 IY7  C7    C  CH2   0  -0.527    3.3469   2.9258  -0.3968
 IY7  C21   C  CH2   0  -0.183   -3.9011  -2.4586   0.6688
 IY7  C9    C  CR15  0  -0.354    1.6495   1.3079   0.3142
 IY7  C8    C  CR15  0  -0.044    3.1758   1.5875   0.3346
 IY7  C22   C  CH1   0  -0.023   -4.8112  -1.2654   0.4630
 IY7  C10   C  CH2   0  -0.527    1.1939   0.5326  -0.9355
 IY7  C32   C  CH2   0  -0.560    5.1620  -1.5622  -0.3461
 IY7  C24   C  CH2   0  -0.460   -6.2493  -1.6770   0.2273
 IY7  C33   C  CH2   0  -0.425    6.6134  -1.3688   0.0994
 IY7  C34   C  CH2   0  -0.427    7.5645  -2.3193  -0.6150
 IY7  C35   C  CH2   0  -0.272    9.0115  -2.1254  -0.1897
 IY7  N29   N  NH1   0  -0.646    4.0115   0.5550  -0.2209
 IY7  N36   N  NH2   0  -0.800    9.8910  -3.0319  -0.9135
 IY7  O19   O  OH1   0  -0.578    1.0154  -2.3122   0.2323
 IY7  O28   O  OH1   0  -0.596   -9.3720   0.2128  -0.3372
 IY7  O18   O  O     0  -0.423    0.0348  -1.5673   2.0918
 IY7  O31   O  O     0  -0.497    3.7619  -0.8941   1.4869
 IY7  O27   O  O     0  -0.444   -9.0494  -1.9694  -0.0129
 IY7  O20   O  O2    0  -0.474   -2.5641  -2.0315   0.8861
 IY7  O23   O  O2    0  -0.487   -4.3608  -0.5376  -0.6759
 IY7  H2    H  HCR6  0   0.251    0.2152   6.4478   0.0844
 IY7  H3    H  HCR6  0   0.251   -1.4817   4.8279   0.8445
 IY7  H1    H  HCR6  0   0.246    2.4927   5.6871  -0.5138
 IY7  H4    H  HCR6  0   0.243   -0.9305   2.4209   1.0045
 IY7  H12   H  HCR6  0   0.253   -0.8070   1.6507  -2.3340
 IY7  H13   H  HCR6  0   0.270   -3.2270   1.2023  -2.2068
 IY7  H71C  H  HCH2  0   0.254    3.4633   2.7739  -1.4762
 IY7  H72C  H  HCH2  0   0.267    4.2263   3.4738  -0.0565
 IY7  H9    H  HCR5  0   0.266    1.3588   0.7585   1.2111
 IY7  H101  H  HCH2  0   0.265    1.8022  -0.3637  -1.0474
 IY7  H102  H  HCH2  0   0.256    1.3753   1.1404  -1.8258
 IY7  H19   H  HOH1  0   0.483    1.6198  -2.7420   0.8580
 IY7  H321  H  HCH2  0   0.256    4.8450  -2.5864  -0.1398
 IY7  H322  H  HCH2  0   0.248    5.0895  -1.4107  -1.4261
 IY7  H29   H  HNH1  0   0.400    4.3830   0.6942  -1.1471
 IY7  H251  H  HCH2  0   0.289   -6.8763   0.0510  -0.9238
 IY7  H252  H  HCH2  0   0.284   -7.0500   0.2494   0.8008
 IY7  H28   H  HOH1  0   0.480  -10.3019  -0.0527  -0.3956
 IY7  H8    H  HCR5  0   0.276    3.4576   1.7355   1.3808
 IY7  H211  H  HCH2  0   0.263   -4.1966  -3.0212   1.5528
 IY7  H212  H  HCH2  0   0.242   -3.9480  -3.1227  -0.2010
 IY7  H22   H  HCH1  0   0.254   -4.7547  -0.6151   1.3473
 IY7  H241  H  HCH2  0   0.249   -6.3033  -2.3703  -0.6159
 IY7  H242  H  HCH2  0   0.255   -6.5832  -2.2230   1.1116
 IY7  H331  H  HCH2  0   0.227    6.9178  -0.3355  -0.0941
 IY7  H332  H  HCH2  0   0.230    6.6863  -1.5185   1.1804
 IY7  H341  H  HCH2  0   0.216    7.2620  -3.3531  -0.4135
 IY7  H342  H  HCH2  0   0.217    7.4864  -2.1770  -1.6972
 IY7  H351  H  HCH2  0   0.212    9.3162  -1.1001  -0.4184
 IY7  H352  H  HCH2  0   0.188    9.0782  -2.2278   0.9035
 IY7  H361  H  HNH2  0   0.346   10.8507  -2.8605  -0.6421
 IY7  H362  H  HNH2  0   0.337    9.6961  -3.9841  -0.6285
 IY7  C17   C  C     0   0.459    0.1227  -1.5870   0.8907
 IY7  C25   C  CH2   0  -0.584   -7.1557  -0.4786  -0.0098
 IY7  C30   C  C     0   0.527    4.2360  -0.6222   0.3912

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
 IY7  C2   C3    aromatic  1.391  0.020  1.391
 IY7  C2   C1    aromatic  1.392  0.020  1.392
 IY7  C3   C4    aromatic  1.391  0.020  1.391
 IY7  C1   C6    aromatic  1.386  0.020  1.386
 IY7  C4   C5    aromatic  1.387  0.020  1.387
 IY7  C12  C13   aromatic  1.385  0.020  1.385
 IY7  C12  C11   aromatic  1.390  0.020  1.390
 IY7  C13  C14   aromatic  1.385  0.020  1.385
 IY7  C16  C11   aromatic  1.400  0.020  1.400
 IY7  C16  C15   aromatic  1.395  0.020  1.395
 IY7  C16  C17   single    1.493  0.020  1.493
 IY7  C6   C5    aromatic  1.393  0.020  1.393
 IY7  C6   C7    single    1.501  0.020  1.501
 IY7  C5   C9    single    1.505  0.020  1.505
 IY7  C11  C10   single    1.503  0.020  1.503
 IY7  C14  C15   aromatic  1.397  0.020  1.397
 IY7  C14  O23   single    1.353  0.020  1.353
 IY7  C15  O20   single    1.350  0.020  1.350
 IY7  C17  O19   single    1.325  0.020  1.325
 IY7  C17  O18   double    1.204  0.020  1.204
 IY7  C30  C32   single    1.512  0.020  1.512
 IY7  C30  N29   single    1.346  0.020  1.346
 IY7  C30  O31   double    1.224  0.020  1.224
 IY7  C26  C25   single    1.503  0.020  1.503
 IY7  C26  O28   single    1.329  0.020  1.329
 IY7  C26  O27   double    1.206  0.020  1.206
 IY7  C7   C8    single    1.535  0.020  1.535
 IY7  C21  C22   single    1.515  0.020  1.515
 IY7  C21  O20   single    1.420  0.020  1.420
 IY7  C9   C8    single    1.552  0.020  1.552
 IY7  C9   C10   single    1.540  0.020  1.540
 IY7  C8   N29   single    1.440  0.020  1.440
 IY7  C22  C24   single    1.514  0.020  1.514
 IY7  C22  O23   single    1.425  0.020  1.425
 IY7  C32  C33   single    1.530  0.020  1.530
 IY7  C25  C24   single    1.521  0.020  1.521
 IY7  C33  C34   single    1.523  0.020  1.523
 IY7  C34  C35   single    1.521  0.020  1.521
 IY7  C35  N36   single    1.456  0.020  1.456
 IY7  C2   H2    single    0.930  0.020  1.080
 IY7  C3   H3    single    0.930  0.020  1.080
 IY7  C1   H1    single    0.930  0.020  1.080
 IY7  C4   H4    single    0.930  0.020  1.080
 IY7  C12  H12   single    0.930  0.020  1.080
 IY7  C13  H13   single    0.930  0.020  1.080
 IY7  C7   H71C  single    0.970  0.020  1.090
 IY7  C7   H72C  single    0.970  0.020  1.090
 IY7  C9   H9    single    0.970  0.020  1.090
 IY7  C10  H101  single    0.970  0.020  1.090
 IY7  C10  H102  single    0.970  0.020  1.090
 IY7  O19  H19   single    0.850  0.020  0.980
 IY7  C32  H321  single    0.970  0.020  1.090
 IY7  C32  H322  single    0.970  0.020  1.090
 IY7  N29  H29   single    0.860  0.020  1.020
 IY7  C25  H251  single    0.970  0.020  1.090
 IY7  C25  H252  single    0.970  0.020  1.090
 IY7  O28  H28   single    0.850  0.020  0.980
 IY7  C8   H8    single    0.970  0.020  1.090
 IY7  C21  H211  single    0.970  0.020  1.090
 IY7  C21  H212  single    0.970  0.020  1.090
 IY7  C22  H22   single    0.970  0.020  1.090
 IY7  C24  H241  single    0.970  0.020  1.090
 IY7  C24  H242  single    0.970  0.020  1.090
 IY7  C33  H331  single    0.970  0.020  1.090
 IY7  C33  H332  single    0.970  0.020  1.090
 IY7  C34  H341  single    0.970  0.020  1.090
 IY7  C34  H342  single    0.970  0.020  1.090
 IY7  C35  H351  single    0.970  0.020  1.090
 IY7  C35  H352  single    0.970  0.020  1.090
 IY7  N36  H361  single    0.890  0.020  1.040
 IY7  N36  H362  single    0.890  0.020  1.040

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
 IY7  H2    C2   C1    119.75  3.000
 IY7  H2    C2   C3    119.77  3.000
 IY7  C1    C2   C3    120.48  3.000
 IY7  H3    C3   C4    119.76  3.000
 IY7  H3    C3   C2    119.78  3.000
 IY7  C4    C3   C2    120.46  3.000
 IY7  H1    C1   C6    120.80  3.000
 IY7  H1    C1   C2    120.25  3.000
 IY7  C6    C1   C2    118.95  3.000
 IY7  H4    C4   C5    120.73  3.000
 IY7  H4    C4   C3    120.27  3.000
 IY7  C5    C4   C3    119.00  3.000
 IY7  H12   C12  C11   119.13  3.000
 IY7  H12   C12  C13   119.29  3.000
 IY7  C11   C12  C13   121.56  3.000
 IY7  H13   C13  C14   119.19  3.000
 IY7  H13   C13  C12   120.55  3.000
 IY7  C14   C13  C12   120.26  3.000
 IY7  C17   C16  C15   117.12  3.000
 IY7  C17   C16  C11   122.08  3.000
 IY7  C15   C16  C11   120.74  3.000
 IY7  C7    C6   C5    110.50  3.000
 IY7  C7    C6   C1    128.90  3.000
 IY7  C5    C6   C1    120.60  3.000
 IY7  C9    C5   C6    110.69  3.000
 IY7  C9    C5   C4    128.80  3.000
 IY7  C6    C5   C4    120.50  3.000
 IY7  C10   C11  C16   122.26  3.000
 IY7  C10   C11  C12   119.62  3.000
 IY7  C16   C11  C12   118.03  3.000
 IY7  O23   C14  C15   121.63  3.000
 IY7  O23   C14  C13   119.03  3.000
 IY7  C15   C14  C13   119.34  3.000
 IY7  O20   C15  C14   121.46  3.000
 IY7  O20   C15  C16   118.46  3.000
 IY7  C14   C15  C16   120.07  3.000
 IY7  O27   C26  O28   123.11  3.000
 IY7  O27   C26  C25   125.30  3.000
 IY7  O28   C26  C25   111.59  3.000
 IY7  H72C  C7   H71C  106.93  3.000
 IY7  H72C  C7   C8    112.30  3.000
 IY7  H71C  C7   C8    111.11  3.000
 IY7  H72C  C7   C6    113.59  3.000
 IY7  H71C  C7   C6    110.67  3.000
 IY7  C8    C7   C6    102.30  3.000
 IY7  H212  C21  H211  108.65  3.000
 IY7  H212  C21  O20   110.12  3.000
 IY7  H211  C21  O20   106.66  3.000
 IY7  H212  C21  C22   110.12  3.000
 IY7  H211  C21  C22   110.75  3.000
 IY7  O20   C21  C22   110.46  3.000
 IY7  H9    C9   C10   109.56  3.000
 IY7  H9    C9   C8    109.99  3.000
 IY7  C10   C9   C8    113.10  3.000
 IY7  H9    C9   C5    111.19  3.000
 IY7  C10   C9   C5    111.45  3.000
 IY7  C8    C9   C5    101.34  3.000
 IY7  H8    C8   N29   108.45  3.000
 IY7  H8    C8   C9    106.88  3.000
 IY7  N29   C8   C9    115.89  3.000
 IY7  H8    C8   C7    108.01  3.000
 IY7  N29   C8   C7    112.14  3.000
 IY7  C9    C8   C7    105.10  3.000
 IY7  H22   C22  O23   108.94  3.000
 IY7  H22   C22  C24   109.56  3.000
 IY7  O23   C22  C24   108.34  3.000
 IY7  H22   C22  C21   109.02  3.000
 IY7  O23   C22  C21   108.73  3.000
 IY7  C24   C22  C21   112.19  3.000
 IY7  H102  C10  H101  106.34  3.000
 IY7  H102  C10  C9    109.39  3.000
 IY7  H101  C10  C9    109.43  3.000
 IY7  H102  C10  C11   108.68  3.000
 IY7  H101  C10  C11   110.46  3.000
 IY7  C9    C10  C11   112.36  3.000
 IY7  H322  C32  H321  107.31  3.000
 IY7  H322  C32  C33   109.45  3.000
 IY7  H321  C32  C33   109.81  3.000
 IY7  H322  C32  C30   110.80  3.000
 IY7  H321  C32  C30   108.26  3.000
 IY7  C33   C32  C30   111.13  3.000
 IY7  H242  C24  H241  107.01  3.000
 IY7  H242  C24  C25   109.76  3.000
 IY7  H241  C24  C25   110.49  3.000
 IY7  H242  C24  C22   107.48  3.000
 IY7  H241  C24  C22   109.84  3.000
 IY7  C25   C24  C22   112.09  3.000
 IY7  H332  C33  H331  106.58  3.000
 IY7  H332  C33  C34   109.68  3.000
 IY7  H331  C33  C34   109.43  3.000
 IY7  H332  C33  C32   109.49  3.000
 IY7  H331  C33  C32   109.36  3.000
 IY7  C34   C33  C32   112.14  3.000
 IY7  H342  C34  H341  106.55  3.000
 IY7  H342  C34  C35   109.14  3.000
 IY7  H341  C34  C35   109.36  3.000
 IY7  H342  C34  C33   109.77  3.000
 IY7  H341  C34  C33   109.28  3.000
 IY7  C35   C34  C33   112.55  3.000
 IY7  H352  C35  H351  106.15  3.000
 IY7  H352  C35  N36   113.54  3.000
 IY7  H351  C35  N36   108.15  3.000
 IY7  H352  C35  C34   108.89  3.000
 IY7  H351  C35  C34   109.04  3.000
 IY7  N36   C35  C34   110.88  3.000
 IY7  H29   N29  C8    118.01  3.000
 IY7  H29   N29  C30   118.52  3.000
 IY7  C8    N29  C30   123.28  3.000
 IY7  H362  N36  H361  105.44  3.000
 IY7  H362  N36  C35   109.23  3.000
 IY7  H361  N36  C35   109.52  3.000
 IY7  H19   O19  C17   109.98  3.000
 IY7  H28   O28  C26   110.01  3.000
 IY7  C21   O20  C15   115.00  3.000
 IY7  C22   O23  C14   115.15  3.000
 IY7  O18   C17  O19   123.61  3.000
 IY7  O18   C17  C16   123.87  3.000
 IY7  O19   C17  C16   112.52  3.000
 IY7  H252  C25  H251  105.81  3.000
 IY7  H252  C25  C24   110.55  3.000
 IY7  H251  C25  C24   111.09  3.000
 IY7  H252  C25  C26   108.06  3.000
 IY7  H251  C25  C26   108.00  3.000
 IY7  C24   C25  C26   113.01  3.000
 IY7  O31   C30  N29   122.46  3.000
 IY7  O31   C30  C32   122.39  3.000
 IY7  N29   C30  C32   115.11  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
 IY7  CONST_01  C5    C4   C3   C2      0.00   0.0  0
 IY7  CONST_02  C5    C6   C1   C2      0.00   0.0  0
 IY7  CONST_03  C6    C1   C2   C3      0.00   0.0  0
 IY7  CONST_04  C6    C5   C4   C3      0.00   0.0  0
 IY7  CONST_05  C4    C3   C2   C1      0.00   0.0  0
 IY7  CONST_06  C4    C5   C6   C1      0.00   0.0  0
 IY7  CONST_07  C15   C14  C13  C12     0.00   0.0  0
 IY7  CONST_08  C15   C16  C11  C12     0.00   0.0  0
 IY7  CONST_09  C16   C11  C12  C13     0.00   0.0  0
 IY7  CONST_10  C16   C15  C14  C13     0.00   0.0  0
 IY7  CONST_11  C14   C13  C12  C11     0.00   0.0  0
 IY7  CONST_12  C14   C15  C16  C11     0.00   0.0  0
 IY7  CONST_13  C17   C16  C11  C12   180.00   0.0  0
 IY7  CONST_14  C10   C11  C12  C13   180.00   0.0  0
 IY7  CONST_15  C17   C16  C15  C14   180.00   0.0  0
 IY7  CONST_16  C10   C11  C16  C15   180.00   0.0  0
 IY7  CONST_17  O20   C15  C16  C17     0.00   0.0  0
 IY7  CONST_18  H4    C4   C3   C2    180.00   0.0  0
 IY7  CONST_19  H1    C1   C2   C3    180.00   0.0  0
 IY7  CONST_20  H3    C3   C2   C1    180.00   0.0  0
 IY7  CONST_21  H2    C2   C3   C4    180.00   0.0  0
 IY7  CONST_22  H12   C12  C11  C16   180.00   0.0  0
 IY7  CONST_23  H13   C13  C12  C11   180.00   0.0  0
 IY7  CONST_24  C32   C30  N29  C8    180.00   0.0  0
 IY7  CONST_25  O31   C30  N29  C8      0.00   0.0  0
 IY7  CONST_26  H19   O19  C17  C16   180.00   0.0  0
 IY7  CONST_27  H29   N29  C30  C32     0.00   0.0  0
 IY7  CONST_28  H28   O28  C26  C25   180.00   0.0  0
 IY7  Var_01    C8    C7   C6   C1    161.87  30.0  1
 IY7  Var_02    C22   C21  O20  C15   -44.16  30.0  1
 IY7  Var_03    C9    C10  C11  C12   104.81  30.0  2
 IY7  Var_04    O19   C17  C16  C11   -62.02  30.0  2
 IY7  Var_05    C22   C24  C25  C26  -174.47  30.0  3
 IY7  Var_06    C34   C33  C32  C30   179.17  30.0  3
 IY7  Var_07    C35   C34  C33  C32   179.41  30.0  3
 IY7  Var_08    O28   C26  C25  C24  -179.25  30.0  3
 IY7  Var_09    N29   C30  C32  C33    91.84  30.0  1
 IY7  Var_10    N36   C35  C34  C33  -178.84  30.0  3
 IY7  Var_11    H361  N36  C35  C34   177.78  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
 IY7  chir_01  C9   C5   C8   C10  positiv
 IY7  chir_02  C8   N29  C7   C9   negativ
 IY7  chir_03  C22  C21  C24  O23  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
 IY7  plan-1  C2   0.020
 IY7  plan-1  C3   0.020
 IY7  plan-1  C1   0.020
 IY7  plan-1  C4   0.020
 IY7  plan-1  C6   0.020
 IY7  plan-1  C5   0.020
 IY7  plan-1  C7   0.020
 IY7  plan-1  C9   0.020
 IY7  plan-1  H2   0.020
 IY7  plan-1  H3   0.020
 IY7  plan-1  H1   0.020
 IY7  plan-1  H4   0.020
 IY7  plan-2  C12  0.020
 IY7  plan-2  C13  0.020
 IY7  plan-2  C16  0.020
 IY7  plan-2  C11  0.020
 IY7  plan-2  C14  0.020
 IY7  plan-2  C15  0.020
 IY7  plan-2  C10  0.020
 IY7  plan-2  O20  0.020
 IY7  plan-2  O23  0.020
 IY7  plan-2  H12  0.020
 IY7  plan-2  H13  0.020
 IY7  plan-2  C17  0.020
 IY7  plan-3  C8   0.020
 IY7  plan-3  C32  0.020
 IY7  plan-3  N29  0.020
 IY7  plan-3  O31  0.020
 IY7  plan-3  H29  0.020
 IY7  plan-3  C30  0.020
 IY7  plan-4  C26  0.020
 IY7  plan-4  O28  0.020
 IY7  plan-4  O27  0.020
 IY7  plan-4  H28  0.020
 IY7  plan-4  C25  0.020
 IY7  plan-5  C16  0.020
 IY7  plan-5  O19  0.020
 IY7  plan-5  O18  0.020
 IY7  plan-5  H19  0.020
 IY7  plan-5  C17  0.020

