# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Thu Apr  9 04:51:35 2020
#   Inital geometry file: a 168 line input string
#   Ligand name: N-{2-[2-(2-amino-2-oxoethoxy)ethoxy]ethyl}-4-carbamimidamido-Nalpha-{[(4-chlorophenyl)sulfanyl]acetyl}-L-phenylalaninamide
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: NC(=N)Nc1ccc(C[C@H](NC(=O)CSc2ccc(Cl)cc2)C(=O)NCCOCCOCC(N)=O)cc1
#
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
 2CE  2CE  N-{2-[2-(2-amino-2-oxoethoxy)ethoxy]ethyl}-4-carbamimidamido-Nalpha-{[(4-chlorophenyl)sulfanyl]acetyl}-L-phenylalaninamide  ligand  68  37  .  2021-08-04  2022-09-22
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as GRAND
;

data_comp_2CE
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
 2CE  C1    C   CR6   0  -0.058  -7.8384  -1.6286  -1.7939
 2CE  C2    C   CR16  0  -0.197  -7.4100  -0.7444  -2.7739
 2CE  C3    C   CR16  0  -0.273  -6.0917  -0.3263  -2.7829
 2CE  C4    C   CR6   0  -0.091  -5.1886  -0.7791  -1.8174
 2CE  C5    C   CR16  0  -0.267  -5.6384  -1.6641  -0.8411
 2CE  C6    C   CR16  0  -0.190  -6.9604  -2.0898  -0.8299
 2CE  CL7   CL  CL    0  -0.132  -9.4881  -2.1607  -1.7817
 2CE  S8    S   S2    0   0.080  -3.5482  -0.1535  -1.9386
 2CE  C9    C   CH2   0  -0.729  -2.6832  -1.0744  -0.6527
 2CE  C10   C   C     0   0.596  -1.2211  -0.6736  -0.7075
 2CE  O11   O   O     0  -0.470  -0.8225   0.1969  -1.4605
 2CE  N12   N   NH1   0  -0.629  -0.4450  -1.3671   0.1397
 2CE  C13   C   CH1   0  -0.214   0.9457  -1.0845   0.3714
 2CE  C14   C   CH2   0  -0.517   1.1508  -0.3416   1.7081
 2CE  C15   C   CR6   0   0.126   0.3945   0.9529   1.7304
 2CE  C16   C   CR16  0  -0.299  -0.9012   1.0230   2.2320
 2CE  C17   C   CR16  0  -0.312  -1.6214   2.2055   2.1950
 2CE  C18   C   CR6   0   0.320  -1.0683   3.3585   1.6378
 2CE  C19   C   CR16  0  -0.287   0.2259   3.2931   1.1182
 2CE  C20   C   CR16  0  -0.290   0.9399   2.1077   1.1791
 2CE  N21   N   NH1   0  -0.745  -1.8556   4.5105   1.5658
 2CE  C22   C   C     0   0.523  -1.4860   5.8304   1.7319
 2CE  N23   N   N     0  -0.707  -2.2598   6.8217   1.4893
 2CE  N24   N   NH2   0  -0.811  -0.2027   6.0465   2.1557
 2CE  C25   C   C     0   0.560   1.7301  -2.3934   0.3958
 2CE  O26   O   O     0  -0.491   1.2272  -3.4258   0.8146
 2CE  N27   N   NH1   0  -0.631   2.9943  -2.2871  -0.0265
 2CE  C28   C   CH2   0  -0.307   3.9593  -3.3642   0.0041
 2CE  C29   C   CH2   0  -0.159   4.8808  -3.2887  -1.1929
 2CE  O30   O   O2    0  -0.490   5.5508  -2.0524  -1.1582
 2CE  C31   C   CH2   0  -0.170   6.3270  -1.8050  -2.3041
 2CE  C32   C   CH2   0  -0.173   6.9457  -0.4350  -2.2089
 2CE  O33   O   O2    0  -0.477   7.8681  -0.4052  -1.1468
 2CE  C34   C   CH2   0  -0.246   8.4574   0.8467  -0.9931
 2CE  C35   C   C     0   0.460   9.4168   0.8049   0.1850
 2CE  O36   O   O     0  -0.479   9.5912  -0.1996   0.8524
 2CE  N37   N   NH2   0  -0.802  10.0428   1.9693   0.4090
 2CE  H2    H   HCR6  0   0.284  -8.0941  -0.3824  -3.5292
 2CE  H3    H   HCR6  0   0.275  -5.7669   0.3585  -3.5570
 2CE  H5    H   HCR6  0   0.277  -4.9799  -2.0416  -0.0723
 2CE  H6    H   HCR6  0   0.283  -7.2924  -2.7773  -0.0637
 2CE  H9C1  H   HCH2  0   0.315  -2.7851  -2.1504  -0.8096
 2CE  H9C2  H   HCH2  0   0.312  -3.0863  -0.8405   0.3356
 2CE  H12   H   HNH1  0   0.405  -0.8665  -2.0843   0.7115
 2CE  H13   H   HCH1  0   0.291   1.3031  -0.4535  -0.4431
 2CE  H141  H   HCH2  0   0.265   2.2191  -0.1644   1.8511
 2CE  H142  H   HCH2  0   0.263   0.8220  -0.9887   2.5251
 2CE  H16   H   HCR6  0   0.250  -1.3563   0.1435   2.6725
 2CE  H17   H   HCR6  0   0.261  -2.6237   2.2369   2.6057
 2CE  H19   H   HCR6  0   0.268   0.6749   4.1606   0.6560
 2CE  H20   H   HCR6  0   0.247   1.9429   2.0819   0.7681
 2CE  H21   H   HNH1  0   0.401  -2.8509   4.3543   1.5464
 2CE  H23   H   H     0   0.318  -3.1298   6.5149   1.0698
 2CE  H241  H   HNH2  0   0.387  -0.0221   7.0042   2.4093
 2CE  H242  H   HNH2  0   0.391   0.1929   5.3856   2.8063
 2CE  H27   H   HNH1  0   0.402   3.3305  -1.3844  -0.3249
 2CE  H281  H   HCH2  0   0.249   4.5422  -3.3337   0.9296
 2CE  H282  H   HCH2  0   0.259   3.4323  -4.3168  -0.0156
 2CE  H291  H   HCH2  0   0.222   5.5874  -4.1278  -1.1558
 2CE  H292  H   HCH2  0   0.211   4.2972  -3.3909  -2.1180
 2CE  H311  H   HCH2  0   0.211   7.1101  -2.5670  -2.4209
 2CE  H312  H   HCH2  0   0.213   5.7106  -1.8367  -3.2126
 2CE  H321  H   HCH2  0   0.213   7.4363  -0.2139  -3.1665
 2CE  H322  H   HCH2  0   0.211   6.1605   0.3213  -2.0689
 2CE  H341  H   HCH2  0   0.239   9.0114   1.1536  -1.8930
 2CE  H342  H   HCH2  0   0.239   7.7072   1.6309  -0.8109
 2CE  H371  H   HNH2  0   0.409   9.8646   2.7867  -0.1493
 2CE  H372  H   HNH2  0   0.405  10.6836   2.0668   1.1794

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
 2CE  C1   C2    aromatic  1.388  0.020  1.388
 2CE  C1   C6    aromatic  1.383  0.020  1.383
 2CE  C1   CL7   single    1.733  0.020  1.733
 2CE  C2   C3    aromatic  1.383  0.020  1.383
 2CE  C2   H2    single    0.930  0.020  1.080
 2CE  C3   C4    aromatic  1.397  0.020  1.397
 2CE  C3   H3    single    0.930  0.020  1.080
 2CE  C4   C5    aromatic  1.392  0.020  1.392
 2CE  C4   S8    single    1.760  0.020  1.760
 2CE  C5   C6    aromatic  1.389  0.020  1.389
 2CE  C5   H5    single    0.930  0.020  1.080
 2CE  C6   H6    single    0.930  0.020  1.080
 2CE  S8   C9    single    1.803  0.020  1.803
 2CE  C9   C10   single    1.517  0.020  1.517
 2CE  C9   H9C1  single    0.970  0.020  1.090
 2CE  C9   H9C2  single    0.970  0.020  1.090
 2CE  C10  O11   double    1.218  0.020  1.218
 2CE  C10  N12   single    1.342  0.020  1.342
 2CE  N12  C13   single    1.438  0.020  1.438
 2CE  N12  H12   single    0.860  0.020  1.020
 2CE  C13  C14   single    1.543  0.020  1.543
 2CE  C13  C25   single    1.526  0.020  1.526
 2CE  C13  H13   single    0.970  0.020  1.090
 2CE  C14  C15   single    1.499  0.020  1.499
 2CE  C14  H141  single    0.970  0.020  1.090
 2CE  C14  H142  single    0.970  0.020  1.090
 2CE  C15  C16   aromatic  1.391  0.020  1.391
 2CE  C15  C20   aromatic  1.391  0.020  1.391
 2CE  C16  C17   aromatic  1.385  0.020  1.385
 2CE  C16  H16   single    0.930  0.020  1.080
 2CE  C17  C18   aromatic  1.395  0.020  1.395
 2CE  C17  H17   single    0.930  0.020  1.080
 2CE  C18  C19   aromatic  1.396  0.020  1.396
 2CE  C18  N21   single    1.397  0.020  1.397
 2CE  C19  C20   aromatic  1.385  0.020  1.385
 2CE  C19  H19   single    0.930  0.020  1.080
 2CE  C20  H20   single    0.930  0.020  1.080
 2CE  N21  C22   single    1.381  0.020  1.381
 2CE  N21  H21   single    0.860  0.020  1.020
 2CE  C22  N23   double    1.281  0.020  1.281
 2CE  C22  N24   single    1.369  0.020  1.369
 2CE  N23  H23   single    0.890  0.020  1.040
 2CE  N24  H241  single    0.890  0.020  1.040
 2CE  N24  H242  single    0.890  0.020  1.040
 2CE  C25  O26   double    1.222  0.020  1.222
 2CE  C25  N27   single    1.337  0.020  1.337
 2CE  N27  C28   single    1.447  0.020  1.447
 2CE  N27  H27   single    0.860  0.020  1.020
 2CE  C28  C29   single    1.512  0.020  1.512
 2CE  C28  H281  single    0.970  0.020  1.090
 2CE  C28  H282  single    0.970  0.020  1.090
 2CE  C29  O30   single    1.407  0.020  1.407
 2CE  C29  H291  single    0.970  0.020  1.090
 2CE  C29  H292  single    0.970  0.020  1.090
 2CE  O30  C31   single    1.406  0.020  1.406
 2CE  C31  C32   single    1.506  0.020  1.506
 2CE  C31  H311  single    0.970  0.020  1.090
 2CE  C31  H312  single    0.970  0.020  1.090
 2CE  C32  O33   single    1.407  0.020  1.407
 2CE  C32  H321  single    0.970  0.020  1.090
 2CE  C32  H322  single    0.970  0.020  1.090
 2CE  O33  C34   single    1.392  0.020  1.392
 2CE  C34  C35   single    1.520  0.020  1.520
 2CE  C34  H341  single    0.970  0.020  1.090
 2CE  C34  H342  single    0.970  0.020  1.090
 2CE  C35  O36   double    1.219  0.020  1.219
 2CE  C35  N37   single    1.341  0.020  1.341
 2CE  N37  H371  single    0.860  0.020  1.020
 2CE  N37  H372  single    0.860  0.020  1.020

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
 2CE  CL7   C1   C6    119.79  3.000
 2CE  CL7   C1   C2    119.63  3.000
 2CE  C6    C1   C2    120.57  3.000
 2CE  H2    C2   C3    119.82  3.000
 2CE  H2    C2   C1    120.74  3.000
 2CE  C3    C2   C1    119.44  3.000
 2CE  H3    C3   C4    120.31  3.000
 2CE  H3    C3   C2    118.79  3.000
 2CE  C4    C3   C2    120.90  3.000
 2CE  S8    C4   C5    125.12  3.000
 2CE  S8    C4   C3    116.08  3.000
 2CE  C5    C4   C3    118.79  3.000
 2CE  H5    C5   C6    117.86  3.000
 2CE  H5    C5   C4    121.61  3.000
 2CE  C6    C5   C4    120.53  3.000
 2CE  H6    C6   C5    119.52  3.000
 2CE  H6    C6   C1    120.72  3.000
 2CE  C5    C6   C1    119.76  3.000
 2CE  C9    S8   C4    102.51  3.000
 2CE  H9C2  C9   H9C1  107.84  3.000
 2CE  H9C2  C9   C10   109.37  3.000
 2CE  H9C1  C9   C10   110.18  3.000
 2CE  H9C2  C9   S8    111.03  3.000
 2CE  H9C1  C9   S8    110.86  3.000
 2CE  C10   C9   S8    107.57  3.000
 2CE  N12   C10  O11   124.78  3.000
 2CE  N12   C10  C9    113.46  3.000
 2CE  O11   C10  C9    121.77  3.000
 2CE  H12   N12  C13   116.89  3.000
 2CE  H12   N12  C10   118.90  3.000
 2CE  C13   N12  C10   124.02  3.000
 2CE  H13   C13  C25   109.86  3.000
 2CE  H13   C13  C14   108.95  3.000
 2CE  C25   C13  C14   109.31  3.000
 2CE  H13   C13  N12   108.08  3.000
 2CE  C25   C13  N12   109.33  3.000
 2CE  C14   C13  N12   111.27  3.000
 2CE  H142  C14  H141  107.00  3.000
 2CE  H142  C14  C15   110.39  3.000
 2CE  H141  C14  C15   110.57  3.000
 2CE  H142  C14  C13   108.82  3.000
 2CE  H141  C14  C13   108.76  3.000
 2CE  C15   C14  C13   111.19  3.000
 2CE  C20   C15  C16   117.79  3.000
 2CE  C20   C15  C14   120.87  3.000
 2CE  C16   C15  C14   121.24  3.000
 2CE  H16   C16  C17   119.04  3.000
 2CE  H16   C16  C15   119.78  3.000
 2CE  C17   C16  C15   121.17  3.000
 2CE  H17   C17  C18   119.62  3.000
 2CE  H17   C17  C16   119.70  3.000
 2CE  C18   C17  C16   120.68  3.000
 2CE  N21   C18  C19   122.81  3.000
 2CE  N21   C18  C17   118.60  3.000
 2CE  C19   C18  C17   118.52  3.000
 2CE  H19   C19  C20   119.45  3.000
 2CE  H19   C19  C18   120.44  3.000
 2CE  C20   C19  C18   120.10  3.000
 2CE  H20   C20  C19   118.72  3.000
 2CE  H20   C20  C15   119.55  3.000
 2CE  C19   C20  C15   121.73  3.000
 2CE  H21   N21  C22   114.51  3.000
 2CE  H21   N21  C18   115.45  3.000
 2CE  C22   N21  C18   129.13  3.000
 2CE  N24   C22  N23   120.19  3.000
 2CE  N24   C22  N21   116.05  3.000
 2CE  N23   C22  N21   123.74  3.000
 2CE  H23   N23  C22   111.27  3.000
 2CE  H242  N24  H241  112.99  3.000
 2CE  H242  N24  C22   117.65  3.000
 2CE  H241  N24  C22   113.34  3.000
 2CE  N27   C25  O26   124.36  3.000
 2CE  N27   C25  C13   114.37  3.000
 2CE  O26   C25  C13   121.23  3.000
 2CE  H27   N27  C28   116.77  3.000
 2CE  H27   N27  C25   118.68  3.000
 2CE  C28   N27  C25   124.39  3.000
 2CE  H282  C28  H281  107.31  3.000
 2CE  H282  C28  C29   108.92  3.000
 2CE  H281  C28  C29   110.09  3.000
 2CE  H282  C28  N27   109.16  3.000
 2CE  H281  C28  N27   110.64  3.000
 2CE  C29   C28  N27   110.64  3.000
 2CE  H292  C29  H291  107.41  3.000
 2CE  H292  C29  O30   110.83  3.000
 2CE  H291  C29  O30   111.37  3.000
 2CE  H292  C29  C28   109.77  3.000
 2CE  H291  C29  C28   109.11  3.000
 2CE  O30   C29  C28   108.34  3.000
 2CE  C31   O30  C29   113.42  3.000
 2CE  H312  C31  H311  106.98  3.000
 2CE  H312  C31  C32   108.00  3.000
 2CE  H311  C31  C32   110.17  3.000
 2CE  H312  C31  O30   111.05  3.000
 2CE  H311  C31  O30   110.98  3.000
 2CE  C32   C31  O30   109.59  3.000
 2CE  H322  C32  H321  106.96  3.000
 2CE  H322  C32  O33   110.95  3.000
 2CE  H321  C32  O33   111.16  3.000
 2CE  H322  C32  C31   109.91  3.000
 2CE  H321  C32  C31   108.15  3.000
 2CE  O33   C32  C31   109.65  3.000
 2CE  C34   O33  C32   112.33  3.000
 2CE  H342  C34  H341  106.25  3.000
 2CE  H342  C34  C35   108.76  3.000
 2CE  H341  C34  C35   108.88  3.000
 2CE  H342  C34  O33   111.75  3.000
 2CE  H341  C34  O33   111.93  3.000
 2CE  C35   C34  O33   109.15  3.000
 2CE  N37   C35  O36   123.88  3.000
 2CE  N37   C35  C34   113.60  3.000
 2CE  O36   C35  C34   122.52  3.000
 2CE  H372  N37  H371  117.31  3.000
 2CE  H372  N37  C35   120.60  3.000
 2CE  H371  N37  C35   122.02  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
 2CE  CONST_01  C4    C3   C2   C1     0.00   0.0  0
 2CE  CONST_02  C4    C5   C6   C1     0.00   0.0  0
 2CE  CONST_03  C5    C6   C1   C2     0.00   0.0  0
 2CE  CONST_04  C5    C4   C3   C2     0.00   0.0  0
 2CE  CONST_05  C6    C1   C2   C3     0.00   0.0  0
 2CE  CONST_06  C6    C5   C4   C3     0.00   0.0  0
 2CE  CONST_07  C18   C17  C16  C15    0.00   0.0  0
 2CE  CONST_08  C18   C19  C20  C15    0.00   0.0  0
 2CE  CONST_09  C19   C20  C15  C16    0.00   0.0  0
 2CE  CONST_10  C19   C18  C17  C16    0.00   0.0  0
 2CE  CONST_11  C20   C15  C16  C17    0.00   0.0  0
 2CE  CONST_12  C20   C19  C18  C17    0.00   0.0  0
 2CE  CONST_13  S8    C4   C3   C2   180.00   0.0  0
 2CE  CONST_14  CL7   C1   C2   C3   180.00   0.0  0
 2CE  CONST_15  CL7   C1   C6   C5   180.00   0.0  0
 2CE  CONST_16  S8    C4   C5   C6   180.00   0.0  0
 2CE  CONST_17  C17   C16  C15  C14  180.00   0.0  0
 2CE  CONST_18  C19   C20  C15  C14  180.00   0.0  0
 2CE  CONST_19  N21   C18  C17  C16  180.00   0.0  0
 2CE  CONST_20  N21   C18  C19  C20  180.00   0.0  0
 2CE  CONST_21  H3    C3   C2   C1   180.00   0.0  0
 2CE  CONST_22  H5    C5   C6   C1   180.00   0.0  0
 2CE  CONST_23  H6    C6   C1   C2   180.00   0.0  0
 2CE  CONST_24  H2    C2   C3   C4   180.00   0.0  0
 2CE  CONST_25  H17   C17  C16  C15  180.00   0.0  0
 2CE  CONST_26  H19   C19  C20  C15  180.00   0.0  0
 2CE  CONST_27  H20   C20  C15  C16  180.00   0.0  0
 2CE  CONST_28  H16   C16  C17  C18  180.00   0.0  0
 2CE  CONST_32  N23   C22  N21  C18  180.00   0.0  0
 2CE  CONST_33  N24   C22  N21  C18    0.00   0.0  0
 2CE  CONST_34  C13   N12  C10  C9   180.00   0.0  0
 2CE  CONST_35  C13   N12  C10  O11    0.00   0.0  0
 2CE  CONST_36  C28   N27  C25  C13  180.00   0.0  0
 2CE  CONST_37  C28   N27  C25  O26    0.00   0.0  0
 2CE  CONST_38  H12   N12  C10  C9     0.00   0.0  0
 2CE  CONST_39  H27   N27  C25  C13    0.00   0.0  0
 2CE  CONST_40  H371  N37  C35  C34    0.00   0.0  0
 2CE  CONST_41  H372  N37  C35  C34  180.00   0.0  0
 2CE  CONST_42  H23   N23  C22  N21    0.00   0.0  0
 2CE  CONST_43  H241  N24  C22  N21  180.00   0.0  0
 2CE  Var_01    C16   C15  C14  C13   91.82  30.0  2
 2CE  Var_02    C10   C9   S8   C4   176.95  30.0  3
 2CE  Var_03    O11   C10  C9   S8     4.62  30.0  3
 2CE  Var_04    C29   C28  N27  C25  144.78  30.0  3
 2CE  Var_05    O30   C29  C28  N27   59.78  30.0  3
 2CE  Var_06    C32   C31  O30  C29  177.07  30.0  3
 2CE  Var_07    O33   C32  C31  O30   65.90  30.0  3
 2CE  Var_08    C35   C34  O33  C32  178.94  30.0  3
 2CE  Var_09    O36   C35  C34  O33   -0.30  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
 2CE  chir_01  C13  N12  C14  C25  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
 2CE  plan-1  C1    0.020
 2CE  plan-1  C2    0.020
 2CE  plan-1  C3    0.020
 2CE  plan-1  C4    0.020
 2CE  plan-1  C5    0.020
 2CE  plan-1  C6    0.020
 2CE  plan-1  CL7   0.020
 2CE  plan-1  S8    0.020
 2CE  plan-1  H2    0.020
 2CE  plan-1  H3    0.020
 2CE  plan-1  H5    0.020
 2CE  plan-1  H6    0.020
 2CE  plan-2  C14   0.020
 2CE  plan-2  C15   0.020
 2CE  plan-2  C16   0.020
 2CE  plan-2  C17   0.020
 2CE  plan-2  C18   0.020
 2CE  plan-2  C19   0.020
 2CE  plan-2  C20   0.020
 2CE  plan-2  N21   0.020
 2CE  plan-2  H16   0.020
 2CE  plan-2  H17   0.020
 2CE  plan-2  H19   0.020
 2CE  plan-2  H20   0.020
 2CE  plan-3  C9    0.020
 2CE  plan-3  C10   0.020
 2CE  plan-3  O11   0.020
 2CE  plan-3  N12   0.020
 2CE  plan-3  C13   0.020
 2CE  plan-3  H12   0.020
 2CE  plan-4  C13   0.020
 2CE  plan-4  C25   0.020
 2CE  plan-4  O26   0.020
 2CE  plan-4  N27   0.020
 2CE  plan-4  C28   0.020
 2CE  plan-4  H27   0.020
 2CE  plan-5  C34   0.020
 2CE  plan-5  C35   0.020
 2CE  plan-5  O36   0.020
 2CE  plan-5  N37   0.020
 2CE  plan-5  H371  0.020
 2CE  plan-5  H372  0.020
 2CE  plan-6  C18   0.020
 2CE  plan-6  N21   0.020
 2CE  plan-6  C22   0.020
 2CE  plan-6  N23   0.020
 2CE  plan-6  N24   0.020
 2CE  plan-6  H21   0.020
 2CE  plan-6  H23   0.020
 2CE  plan-6  H241  0.020
 2CE  plan-6  H242  0.020

