# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Fri May 15 06:49:12 2020
#   Inital geometry file: a 182 line input string
#   Ligand name: 2-[(5R,12Z,14E)-5-amino-5-methyl-4,16-dioxo-14-phenyl-3-oxa-15-azatricyclo[15.3.1.1~7,11~]docosa-1(21),7(22),8,10,12,14,17,19-octaen-19-yl]benzonitrile
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: C[C@@]1(N)Cc2cccc(\C=C/C(=NC(=O)c3cc(COC1=O)cc(c3)c4ccccc4C#N)c5ccccc5)c2
#
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
 I21  I21  2-[(5R,12Z,14E)-5-amino-5-methyl-4,16-dioxo-14-phenyl-3-oxa-15-azatricyclo[15.3.1.1~7,11~]docosa-1(21),7(22),8,10,12,14,17,19-octaen-19-yl]benzonitrile  ligand  67  40  .  2021-08-11  2021-08-11  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as GRAND
;

data_comp_I21
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
 I21  C3    C  CR6   0  -0.023  29.9159  43.7565   0.8746
 I21  C4    C  CR16  0  -0.321  28.6936  44.3403   0.5539
 I21  C5    C  CR6   0   0.065  27.6387  43.5552   0.1116
 I21  C6    C  CR16  0  -0.344  27.8366  42.1847  -0.0570
 I21  C7    C  CR6   0   0.108  29.0579  41.5965   0.2372
 I21  C8    C  CR16  0  -0.316  30.0937  42.3856   0.7293
 I21  C9    C  C     0   0.445  31.0146  44.6415   1.3522
 I21  C10   C  CH2   0  -0.240  29.2688  40.1359  -0.0293
 I21  O3    O  O2    0  -0.446  29.8377  39.5480   1.1429
 I21  N2    N  N     0  -0.420  32.0043  43.9991   2.0480
 I21  C11   C  C     0   0.224  32.3664  44.2525   3.2412
 I21  C12   C  CT    0  -0.070  31.0438  37.8562   2.3052
 I21  C13   C  C1    0  -0.276  33.5160  43.5778   3.8491
 I21  C27   C  C1    0  -0.221  34.0634  42.4070   3.4950
 I21  N3    N  NH2   0  -0.782  30.6338  38.6553   3.4428
 I21  C14   C  CH2   0  -0.508  32.5713  37.9194   1.9970
 I21  C15   C  CR6   0   0.069  33.7393  41.5191   2.3685
 I21  C16   C  CR16  0  -0.372  33.3834  40.2018   2.6580
 I21  C17   C  CR6   0   0.145  33.0584  39.2961   1.6528
 I21  C18   C  CR16  0  -0.311  33.1596  39.7154   0.3272
 I21  C19   C  CR16  0  -0.242  33.5593  41.0096   0.0243
 I21  C20   C  CR16  0  -0.269  33.8343  41.9165   1.0369
 I21  C21   C  CR16  0  -0.244  29.5392  45.9954   5.0370
 I21  C22   C  CR16  0  -0.287  30.2317  45.1165   4.2191
 I21  C23   C  CR6   0   0.052  31.6210  45.1857   4.1291
 I21  C24   C  CR16  0  -0.285  32.3061  46.1450   4.8719
 I21  C25   C  CR16  0  -0.242  31.6099  47.0349   5.6768
 I21  C26   C  CR16  0  -0.251  30.2265  46.9591   5.7642
 I21  C29   C  C     0   0.652  30.3264  38.3220   1.0421
 I21  C30   C  CH3   0  -0.643  30.6657  36.4022   2.5816
 I21  O1    O  O     0  -0.413  31.0629  45.8205   1.0634
 I21  O2    O  O     0  -0.450  30.2550  37.6614   0.0358
 I21  C31   C  CR16  0  -0.300  25.7302  43.9760  -1.4309
 I21  C32   C  CR16  0  -0.219  24.5067  44.5570  -1.7300
 I21  C33   C  CR16  0  -0.256  23.8484  45.3346  -0.7866
 I21  C34   C  CR16  0  -0.231  24.4128  45.5204   0.4628
 I21  C35   C  CR6   0  -0.017  25.6426  44.9336   0.7621
 I21  C36   C  CR6   0   0.147  26.3260  44.1602  -0.1878
 I21  N1    N  NS    0  -0.239  26.5558  45.2285   3.1580
 I21  H4    H  HCR6  0   0.271  28.5702  45.4116   0.6505
 I21  H6    H  HCR6  0   0.269  27.0173  41.5696  -0.4108
 I21  H8    H  HCR6  0   0.283  31.0510  41.9412   0.9724
 I21  H101  H  HCH2  0   0.265  28.3258  39.6444  -0.2771
 I21  H102  H  HCH2  0   0.259  29.9464  40.0051  -0.8767
 I21  H13   H  H     0   0.273  33.8775  44.0192   4.7692
 I21  H27   H  H     0   0.281  34.8130  42.0159   4.1765
 I21  HN31  H  HNH2  0   0.352  31.0948  38.3071   4.2745
 I21  HN32  H  HNH2  0   0.356  30.9169  39.6219   3.3429
 I21  H141  H  HCH2  0   0.258  32.8030  37.2229   1.1883
 I21  H142  H  HCH2  0   0.263  33.0865  37.5507   2.8883
 I21  H16   H  HCR6  0   0.254  33.3565  39.8799   3.6935
 I21  H18   H  HCR6  0   0.254  32.9390  39.0212  -0.4755
 I21  H19   H  HCR6  0   0.258  33.6506  41.3168  -1.0094
 I21  H20   H  HCR6  0   0.254  34.1371  42.9244   0.7921
 I21  H21   H  HCR6  0   0.268  28.4615  45.9274   5.0993
 I21  H22   H  HCR6  0   0.262  29.6807  44.3624   3.6695
 I21  H24   H  HCR6  0   0.269  33.3847  46.2184   4.8076
 I21  H25   H  HCR6  0   0.265  32.1511  47.7874   6.2346
 I21  H26   H  HCR6  0   0.265  29.6838  47.6486   6.3974
 I21  H301  H  HCH3  0   0.239  30.9219  35.7541   1.7462
 I21  H302  H  HCH3  0   0.240  31.2090  36.0459   3.4581
 I21  H303  H  HCH3  0   0.246  29.5988  36.3070   2.7836
 I21  H31   H  HCR6  0   0.273  26.2413  43.3856  -2.1801
 I21  H32   H  HCR6  0   0.277  24.0698  44.4067  -2.7081
 I21  H33   H  HCR6  0   0.277  22.8965  45.7905  -1.0207
 I21  H34   H  HCR6  0   0.286  23.9033  46.1112   1.2115
 I21  C37   C  CSP   0   0.012  26.1664  45.0943   2.0817

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
 I21  C32  C33   aromatic  1.389  0.020  1.389
 I21  C32  C31   aromatic  1.387  0.020  1.387
 I21  C33  C34   aromatic  1.383  0.020  1.383
 I21  C31  C36   aromatic  1.391  0.020  1.391
 I21  C34  C35   aromatic  1.395  0.020  1.395
 I21  C36  C35   aromatic  1.403  0.020  1.403
 I21  C36  C5    single    1.476  0.020  1.476
 I21  C19  C18   aromatic  1.388  0.020  1.388
 I21  C19  C20   aromatic  1.387  0.020  1.387
 I21  C35  C37   single    1.429  0.020  1.429
 I21  C5   C6    aromatic  1.395  0.020  1.395
 I21  C5   C4    aromatic  1.387  0.020  1.387
 I21  C18  C17   single    1.394  0.020  1.394
 I21  C6   C7    single    1.387  0.020  1.387
 I21  C20  C15   single    1.393  0.020  1.393
 I21  C4   C3    single    1.392  0.020  1.392
 I21  O2   C29   double    1.206  0.020  1.206
 I21  C10  C7    single    1.500  0.020  1.500
 I21  C10  O3    single    1.429  0.020  1.429
 I21  C7   C8    aromatic  1.392  0.020  1.392
 I21  C3   C8    aromatic  1.390  0.020  1.390
 I21  C3   C9    single    1.489  0.020  1.489
 I21  C37  N1    triple    1.152  0.020  1.152
 I21  C17  C14   single    1.500  0.020  1.500
 I21  C17  C16   aromatic  1.392  0.020  1.392
 I21  C29  O3    single    1.324  0.020  1.324
 I21  C29  C12   single    1.525  0.020  1.525
 I21  O1   C9    double    1.215  0.020  1.215
 I21  C15  C16   aromatic  1.395  0.020  1.395
 I21  C15  C27   single    1.471  0.020  1.471
 I21  C14  C12   single    1.560  0.020  1.560
 I21  C9   N2    single    1.370  0.020  1.370
 I21  C12  C30   single    1.528  0.020  1.528
 I21  C12  N3    single    1.449  0.020  1.449
 I21  C27  C13   double    1.340  0.020  1.340
 I21  N2   C11   double    1.272  0.020  1.272
 I21  C11  C13   single    1.465  0.020  1.465
 I21  C11  C23   single    1.488  0.020  1.488
 I21  C24  C23   aromatic  1.393  0.020  1.393
 I21  C24  C25   aromatic  1.387  0.020  1.387
 I21  C23  C22   aromatic  1.394  0.020  1.394
 I21  C22  C21   aromatic  1.386  0.020  1.386
 I21  C25  C26   aromatic  1.388  0.020  1.388
 I21  C21  C26   aromatic  1.389  0.020  1.389
 I21  C4   H4    single    0.930  0.020  1.080
 I21  C6   H6    single    0.930  0.020  1.080
 I21  C8   H8    single    0.930  0.020  1.080
 I21  C10  H101  single    0.970  0.020  1.090
 I21  C10  H102  single    0.970  0.020  1.090
 I21  C13  H13   single    0.930  0.020  1.080
 I21  C27  H27   single    0.930  0.020  1.080
 I21  N3   HN31  single    0.890  0.020  1.040
 I21  N3   HN32  single    0.890  0.020  1.040
 I21  C14  H141  single    0.970  0.020  1.090
 I21  C14  H142  single    0.970  0.020  1.090
 I21  C16  H16   single    0.930  0.020  1.080
 I21  C18  H18   single    0.930  0.020  1.080
 I21  C19  H19   single    0.930  0.020  1.080
 I21  C20  H20   single    0.930  0.020  1.080
 I21  C21  H21   single    0.930  0.020  1.080
 I21  C22  H22   single    0.930  0.020  1.080
 I21  C24  H24   single    0.930  0.020  1.080
 I21  C25  H25   single    0.930  0.020  1.080
 I21  C26  H26   single    0.930  0.020  1.080
 I21  C30  H301  single    0.970  0.020  1.090
 I21  C30  H302  single    0.970  0.020  1.090
 I21  C30  H303  single    0.970  0.020  1.090
 I21  C31  H31   single    0.930  0.020  1.080
 I21  C32  H32   single    0.930  0.020  1.080
 I21  C33  H33   single    0.930  0.020  1.080
 I21  C34  H34   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
 I21  C9    C3   C8    121.68  3.000
 I21  C9    C3   C4    118.19  3.000
 I21  C8    C3   C4    120.12  3.000
 I21  H4    C4   C5    120.11  3.000
 I21  H4    C4   C3    119.64  3.000
 I21  C5    C4   C3    120.25  3.000
 I21  C36   C5   C6    120.29  3.000
 I21  C6    C5   C4    119.12  3.000
 I21  C36   C5   C4    120.59  3.000
 I21  H6    C6   C7    119.61  3.000
 I21  H6    C6   C5    119.33  3.000
 I21  C7    C6   C5    121.06  3.000
 I21  C10   C7   C8    120.69  3.000
 I21  C8    C7   C6    119.32  3.000
 I21  C10   C7   C6    119.94  3.000
 I21  H8    C8   C7    120.29  3.000
 I21  H8    C8   C3    119.62  3.000
 I21  C7    C8   C3    120.06  3.000
 I21  O1    C9   N2    123.18  3.000
 I21  N2    C9   C3    114.66  3.000
 I21  O1    C9   C3    121.98  3.000
 I21  H102  C10  H101  107.80  3.000
 I21  H102  C10  O3    109.87  3.000
 I21  H101  C10  O3    110.16  3.000
 I21  H102  C10  C7    109.97  3.000
 I21  H101  C10  C7    110.94  3.000
 I21  O3    C10  C7    108.10  3.000
 I21  C29   O3   C10   117.74  3.000
 I21  C11   N2   C9    126.05  3.000
 I21  C23   C11  C13   115.74  3.000
 I21  C23   C11  N2    122.81  3.000
 I21  C13   C11  N2    121.38  3.000
 I21  C30   C12  C29   108.91  3.000
 I21  C30   C12  C14   108.47  3.000
 I21  C29   C12  C14   106.54  3.000
 I21  C30   C12  N3    108.22  3.000
 I21  C14   C12  N3    114.20  3.000
 I21  C29   C12  N3    110.39  3.000
 I21  H13   C13  C27   116.38  3.000
 I21  H13   C13  C11   115.27  3.000
 I21  C27   C13  C11   127.83  3.000
 I21  H27   C27  C15   114.55  3.000
 I21  H27   C27  C13   115.52  3.000
 I21  C15   C27  C13   129.78  3.000
 I21  HN32  N3   HN31  106.39  3.000
 I21  HN32  N3   C12   111.71  3.000
 I21  HN31  N3   C12   109.04  3.000
 I21  H142  C14  H141  106.77  3.000
 I21  H142  C14  C17   110.09  3.000
 I21  H141  C14  C17   110.27  3.000
 I21  H142  C14  C12   106.67  3.000
 I21  H141  C14  C12   109.16  3.000
 I21  C17   C14  C12   113.61  3.000
 I21  C20   C15  C16   119.03  3.000
 I21  C16   C15  C27   117.87  3.000
 I21  C20   C15  C27   123.03  3.000
 I21  H16   C16  C17   119.38  3.000
 I21  H16   C16  C15   119.00  3.000
 I21  C17   C16  C15   121.62  3.000
 I21  C18   C17  C16   118.31  3.000
 I21  C16   C17  C14   120.49  3.000
 I21  C18   C17  C14   121.18  3.000
 I21  H18   C18  C19   119.61  3.000
 I21  H18   C18  C17   119.79  3.000
 I21  C19   C18  C17   120.59  3.000
 I21  H19   C19  C20   119.68  3.000
 I21  H19   C19  C18   119.83  3.000
 I21  C20   C19  C18   120.49  3.000
 I21  H20   C20  C19   120.01  3.000
 I21  H20   C20  C15   120.12  3.000
 I21  C19   C20  C15   119.87  3.000
 I21  H21   C21  C26   120.42  3.000
 I21  H21   C21  C22   119.47  3.000
 I21  C26   C21  C22   120.10  3.000
 I21  H22   C22  C23   120.57  3.000
 I21  H22   C22  C21   119.11  3.000
 I21  C23   C22  C21   120.31  3.000
 I21  C24   C23  C22   119.33  3.000
 I21  C22   C23  C11   120.44  3.000
 I21  C24   C23  C11   120.23  3.000
 I21  H24   C24  C25   119.39  3.000
 I21  H24   C24  C23   120.31  3.000
 I21  C25   C24  C23   120.27  3.000
 I21  H25   C25  C26   120.27  3.000
 I21  H25   C25  C24   119.62  3.000
 I21  C26   C25  C24   120.11  3.000
 I21  H26   C26  C25   120.12  3.000
 I21  H26   C26  C21   120.02  3.000
 I21  C25   C26  C21   119.86  3.000
 I21  O2    C29  C12   123.47  3.000
 I21  C12   C29  O3    113.17  3.000
 I21  O2    C29  O3    123.30  3.000
 I21  H303  C30  H302  108.06  3.000
 I21  H303  C30  H301  108.71  3.000
 I21  H302  C30  H301  107.77  3.000
 I21  H303  C30  C12   111.04  3.000
 I21  H302  C30  C12   109.45  3.000
 I21  H301  C30  C12   111.70  3.000
 I21  H31   C31  C36   119.26  3.000
 I21  H31   C31  C32   119.73  3.000
 I21  C36   C31  C32   121.01  3.000
 I21  H32   C32  C33   120.05  3.000
 I21  H32   C32  C31   119.54  3.000
 I21  C33   C32  C31   120.42  3.000
 I21  H33   C33  C34   119.88  3.000
 I21  H33   C33  C32   120.43  3.000
 I21  C34   C33  C32   119.69  3.000
 I21  H34   C34  C35   119.78  3.000
 I21  H34   C34  C33   120.43  3.000
 I21  C35   C34  C33   119.79  3.000
 I21  C37   C35  C36   120.59  3.000
 I21  C37   C35  C34   118.29  3.000
 I21  C36   C35  C34   121.07  3.000
 I21  C35   C36  C31   118.01  3.000
 I21  C35   C36  C5    121.46  3.000
 I21  C31   C36  C5    120.53  3.000
 I21  N1    C37  C35   180.00  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
 I21  CONST_01  C36  C5   C4   C3    180.00   0.0  0
 I21  CONST_02  C6   C5   C4   C3      0.00   0.0  0
 I21  CONST_03  C6   C7   C8   C3      0.00   0.0  0
 I21  CONST_06  C7   C6   C5   C4      0.00   0.0  0
 I21  CONST_07  C7   C8   C3   C4      0.00   0.0  0
 I21  CONST_08  C32  C31  C36  C5    180.00   0.0  0
 I21  CONST_09  C34  C35  C36  C5    180.00   0.0  0
 I21  CONST_10  C8   C7   C6   C5      0.00   0.0  0
 I21  CONST_11  C8   C3   C4   C5      0.00   0.0  0
 I21  CONST_14  C36  C5   C6   C7    180.00   0.0  0
 I21  CONST_15  C18  C19  C20  C15     0.00   0.0  0
 I21  CONST_16  C18  C17  C16  C15     0.00   0.0  0
 I21  CONST_17  C19  C18  C17  C16     0.00   0.0  0
 I21  CONST_18  C19  C20  C15  C16     0.00   0.0  0
 I21  CONST_19  C20  C19  C18  C17     0.00   0.0  0
 I21  CONST_20  C20  C15  C16  C17     0.00   0.0  0
 I21  CONST_21  C24  C23  C22  C21     0.00   0.0  0
 I21  CONST_22  C24  C25  C26  C21     0.00   0.0  0
 I21  CONST_23  C25  C24  C23  C22     0.00   0.0  0
 I21  CONST_24  C25  C26  C21  C22     0.00   0.0  0
 I21  CONST_25  C26  C25  C24  C23     0.00   0.0  0
 I21  CONST_26  C26  C21  C22  C23     0.00   0.0  0
 I21  CONST_27  C34  C33  C32  C31     0.00   0.0  0
 I21  CONST_28  C34  C35  C36  C31     0.00   0.0  0
 I21  CONST_29  C35  C34  C33  C32     0.00   0.0  0
 I21  CONST_30  C35  C36  C31  C32     0.00   0.0  0
 I21  CONST_31  C36  C31  C32  C33     0.00   0.0  0
 I21  CONST_32  C36  C35  C34  C33     0.00   0.0  0
 I21  CONST_33  C25  C24  C23  C11   180.00   0.0  0
 I21  CONST_34  C21  C22  C23  C11   180.00   0.0  0
 I21  CONST_36  C37  C35  C36  C5      0.00   0.0  0
 I21  CONST_37  C37  C35  C36  C31   180.00   0.0  0
 I21  CONST_38  C37  C35  C34  C33   180.00   0.0  0
 I21  CONST_40  H6   C6   C5   C4    180.00   0.0  0
 I21  CONST_41  H8   C8   C3   C4    180.00   0.0  0
 I21  CONST_42  H31  C31  C36  C5      0.00   0.0  0
 I21  CONST_43  H4   C4   C5   C6    180.00   0.0  0
 I21  CONST_44  H24  C24  C23  C11     0.00   0.0  0
 I21  CONST_45  H22  C22  C23  C11     0.00   0.0  0
 I21  CONST_46  H20  C20  C15  C27     0.00   0.0  0
 I21  CONST_47  H16  C16  C15  C27     0.00   0.0  0
 I21  CONST_48  H18  C18  C17  C14     0.00   0.0  0
 I21  CONST_49  H19  C19  C20  C15   180.00   0.0  0
 I21  CONST_50  H25  C25  C26  C21   180.00   0.0  0
 I21  CONST_51  H26  C26  C21  C22   180.00   0.0  0
 I21  CONST_52  H21  C21  C22  C23   180.00   0.0  0
 I21  CONST_53  H33  C33  C32  C31   180.00   0.0  0
 I21  CONST_54  H34  C34  C33  C32   180.00   0.0  0
 I21  CONST_55  H32  C32  C33  C34   180.00   0.0  0
 I21  Var_01    C13  C11  N2   C9   -174.69   0.0  0
 I21  Var_02    C15  C27  C13  C11     4.43   0.0  0
 I21  Var_03    N2   C9   C3   C4    159.66  30.0  1
 I21  Var_04    O3   C10  C7   C6   -131.30  30.0  1
 I21  Var_05    C12  C29  O3   C10   173.60  30.0  1
 I21  Var_06    C27  C13  C11  N2    -22.10  30.0  1
 I21  Var_07    C24  C23  C11  N2   -133.97  30.0  2
 I21  Var_08    C18  C17  C14  C12   -94.67  30.0  1
 I21  Var_09    C20  C15  C27  C13    60.47  30.0  1
 I21  Var_10    H13  C13  C27  C15   175.69   0.0  0

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
 I21  chir_01  C12  C14  C29  N3  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
 I21  plan-1  C3   0.020
 I21  plan-1  C4   0.020
 I21  plan-1  C5   0.020
 I21  plan-1  C6   0.020
 I21  plan-1  C7   0.020
 I21  plan-1  C8   0.020
 I21  plan-1  C9   0.020
 I21  plan-1  C10  0.020
 I21  plan-1  C36  0.020
 I21  plan-1  H4   0.020
 I21  plan-1  H6   0.020
 I21  plan-1  H8   0.020
 I21  plan-2  C27  0.020
 I21  plan-2  C14  0.020
 I21  plan-2  C15  0.020
 I21  plan-2  C16  0.020
 I21  plan-2  C17  0.020
 I21  plan-2  C18  0.020
 I21  plan-2  C19  0.020
 I21  plan-2  C20  0.020
 I21  plan-2  H16  0.020
 I21  plan-2  H18  0.020
 I21  plan-2  H19  0.020
 I21  plan-2  H20  0.020
 I21  plan-3  C11  0.020
 I21  plan-3  C21  0.020
 I21  plan-3  C22  0.020
 I21  plan-3  C23  0.020
 I21  plan-3  C24  0.020
 I21  plan-3  C25  0.020
 I21  plan-3  C26  0.020
 I21  plan-3  H21  0.020
 I21  plan-3  H22  0.020
 I21  plan-3  H24  0.020
 I21  plan-3  H25  0.020
 I21  plan-3  H26  0.020
 I21  plan-4  C5   0.020
 I21  plan-4  C31  0.020
 I21  plan-4  C32  0.020
 I21  plan-4  C33  0.020
 I21  plan-4  C34  0.020
 I21  plan-4  C35  0.020
 I21  plan-4  C36  0.020
 I21  plan-4  N1   0.020
 I21  plan-4  H31  0.020
 I21  plan-4  H32  0.020
 I21  plan-4  H33  0.020
 I21  plan-4  H34  0.020
 I21  plan-4  C37  0.020
 I21  plan-5  C3   0.020
 I21  plan-5  C9   0.020
 I21  plan-5  N2   0.020
 I21  plan-5  C11  0.020
 I21  plan-5  C13  0.020
 I21  plan-5  C23  0.020
 I21  plan-5  O1   0.020
 I21  plan-6  O3   0.020
 I21  plan-6  C12  0.020
 I21  plan-6  C29  0.020
 I21  plan-6  O2   0.020
 I21  plan-7  C11  0.020
 I21  plan-7  C13  0.020
 I21  plan-7  C27  0.020
 I21  plan-7  C15  0.020
 I21  plan-7  H13  0.020
 I21  plan-7  H27  0.020

