# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Wed Apr  8 21:16:59 2020
#   Inital geometry file: a 165 line input string
#   Ligand name: N-[(1S)-3-methyl-1-{[(4S)-3-oxo-1-(pyridin-2-ylsulfonyl)azepan-4-yl]carbamoyl}butyl]-1-benzofuran-2-carboxamide
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CC(C)C[C@H](NC(=O)c1oc2ccccc2c1)C(=O)N[C@H]3CCCN(CC3=O)[S](=O)(=O)c4ccccn4
#
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
 2CA  2CA  N-[(1S)-3-methyl-1-{[(4S)-3-oxo-1-(pyridin-2-ylsulfonyl)azepan-4-yl]carbamoyl}butyl]-1-benzofuran-2-carboxamide  ligand  67  37  .  2021-08-04  2021-08-04  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_2CA
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
 2CA  S1    S  S     0   1.388  -4.5462  -1.2512   0.7767
 2CA  O1    O  OS    0  -0.642  -5.0385  -1.2707   2.1418
 2CA  O2    O  OS    0  -0.643  -3.5182  -2.1897   0.3583
 2CA  O5    O  O     0  -0.477   4.5088   1.6249   1.6538
 2CA  O6    O  O     0  -0.467   4.9794  -1.3576  -0.2100
 2CA  N2    N  NH1   0  -0.645  -0.0718   1.7654   0.8497
 2CA  N3    N  NH1   0  -0.642   3.2296   0.7195   0.0064
 2CA  N4    N  N     0  -0.387  -6.9550  -0.6685  -0.0576
 2CA  C8    C  C     0   0.593   0.8382   1.0422   0.1811
 2CA  C9    C  CH1   0  -0.257   2.1912   1.7193   0.0017
 2CA  C10   C  CH2   0  -0.399   2.1660   2.5057  -1.3174
 2CA  C11   C  CH1   0  -0.238   3.4197   3.3360  -1.5902
 2CA  C12   C  CH3   0  -0.650   3.3576   3.8998  -3.0071
 2CA  C13   C  CH3   0  -0.664   3.5944   4.4624  -0.5760
 2CA  C15   C  CR5   0   0.243   5.2448  -0.3654   0.6837
 2CA  C16   C  CR15  0  -0.359   6.4094  -0.5772   1.3361
 2CA  C17   C  CR16  0  -0.330   8.0741  -2.5747   1.0529
 2CA  C18   C  CR16  0  -0.260   8.2324  -3.7415   0.3298
 2CA  C19   C  CR16  0  -0.266   7.2786  -4.1484  -0.6152
 2CA  C20   C  CR16  0  -0.339   6.1400  -3.4016  -0.8664
 2CA  C21   C  CR56  0   0.376   6.0017  -2.2356  -0.1321
 2CA  C22   C  CR56  0   0.058   6.9323  -1.8048   0.8171
 2CA  C23   C  CR6   0   0.019  -5.9438  -1.4766  -0.3169
 2CA  C24   C  CR16  0  -0.286  -5.9086  -2.4088  -1.3354
 2CA  C25   C  CR16  0  -0.139  -7.0388  -2.4993  -2.1400
 2CA  C26   C  CR16  0  -0.309  -8.1136  -1.6659  -1.8857
 2CA  C27   C  CR16  0  -0.059  -8.0245  -0.7618  -0.8323
 2CA  C01   C  CH1   0  -0.143  -1.4542   1.3685   0.9050
 2CA  C02   C  CH2   0  -0.493  -2.2257   2.3434   1.8132
 2CA  C03   C  CH2   0  -0.420  -3.5714   1.8386   2.3157
 2CA  C04   C  CH2   0  -0.320  -4.5360   1.4078   1.2255
 2CA  N05   N  N     0  -0.594  -4.0090   0.2647   0.4767
 2CA  C06   C  CH2   0  -0.398  -3.2893   0.5431  -0.7438
 2CA  C07   C  C     0   0.389  -2.0500   1.3803  -0.4996
 2CA  HN2   H  HNH1  0   0.410   0.1775   2.6842   1.1815
 2CA  HN3   H  HNH1  0   0.407   3.1255  -0.0430  -0.6463
 2CA  HC9   H  HCH1  0   0.287   2.3740   2.3968   0.8358
 2CA  H101  H  HCH2  0   0.237   1.2892   3.1618  -1.3131
 2CA  H102  H  HCH2  0   0.240   2.0140   1.7930  -2.1346
 2CA  H11   H  HCH1  0   0.223   4.2917   2.6756  -1.5317
 2CA  H121  H  HCH3  0   0.228   4.2614   4.4628  -3.2455
 2CA  H122  H  HCH3  0   0.226   3.2544   3.1063  -3.7492
 2CA  H123  H  HCH3  0   0.215   2.5071   4.5765  -3.1227
 2CA  H131  H  HCH3  0   0.215   2.7293   5.1294  -0.5895
 2CA  H132  H  HCH3  0   0.231   3.7186   4.0923   0.4421
 2CA  H133  H  HCH3  0   0.230   4.4771   5.0601  -0.8086
 2CA  H16   H  HCR5  0   0.277   6.8453   0.0576   2.0903
 2CA  H17   H  HCR6  0   0.264   8.8130  -2.2663   1.7806
 2CA  H18   H  HCR6  0   0.262   9.1067  -4.3578   0.4919
 2CA  H19   H  HCR6  0   0.267   7.4350  -5.0697  -1.1602
 2CA  H20   H  HCR6  0   0.276   5.4018  -3.7140  -1.5926
 2CA  H24   H  HCR6  0   0.299  -5.0492  -3.0413  -1.5024
 2CA  H25   H  HCR6  0   0.293  -7.0715  -3.2127  -2.9519
 2CA  H26   H  HCR6  0   0.288  -9.0097  -1.7077  -2.4884
 2CA  H27   H  HCR6  0   0.284  -8.8465  -0.0930  -0.6085
 2CA  H01   H  HCH1  0   0.282  -1.5311   0.3563   1.3140
 2CA  H021  H  HCH2  0   0.274  -1.5965   2.5462   2.6826
 2CA  H022  H  HCH2  0   0.255  -2.3504   3.2976   1.2921
 2CA  H031  H  HCH2  0   0.241  -3.4211   1.0024   3.0026
 2CA  H032  H  HCH2  0   0.253  -4.0403   2.6377   2.8939
 2CA  H041  H  HCH2  0   0.282  -5.5068   1.1645   1.6517
 2CA  H042  H  HCH2  0   0.265  -4.7082   2.2170   0.5105
 2CA  H061  H  HCH2  0   0.312  -2.9369  -0.3849  -1.2013
 2CA  H062  H  HCH2  0   0.294  -3.9223   1.0473  -1.4800
 2CA  O08   O  O     0  -0.375  -1.5672   2.0242  -1.3955
 2CA  C14   C  C     0   0.503   4.2913   0.7512   0.8260
 2CA  O4    O  O     0  -0.484   0.5965  -0.0563  -0.2932

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
 2CA  S1   O1    double    1.451  0.020  1.451
 2CA  S1   O2    double    1.453  0.020  1.453
 2CA  S1   C23   single    1.789  0.020  1.789
 2CA  S1   N05   single    1.636  0.020  1.636
 2CA  O4   C8    double    1.221  0.020  1.221
 2CA  O5   C14   double    1.223  0.020  1.223
 2CA  O6   C15   aromatic  1.361  0.020  1.361
 2CA  O6   C21   aromatic  1.350  0.020  1.350
 2CA  N2   C8    single    1.341  0.020  1.341
 2CA  N2   C01   single    1.439  0.020  1.439
 2CA  N2   HN2   single    0.860  0.020  1.020
 2CA  N3   C9    single    1.441  0.020  1.441
 2CA  N3   C14   single    1.342  0.020  1.342
 2CA  N3   HN3   single    0.860  0.020  1.020
 2CA  N4   C23   aromatic  1.320  0.020  1.320
 2CA  N4   C27   aromatic  1.324  0.020  1.324
 2CA  C8   C9    single    1.524  0.020  1.524
 2CA  C9   C10   single    1.536  0.020  1.536
 2CA  C9   HC9   single    0.970  0.020  1.090
 2CA  C10  C11   single    1.528  0.020  1.528
 2CA  C10  H101  single    0.970  0.020  1.090
 2CA  C10  H102  single    0.970  0.020  1.090
 2CA  C11  C12   single    1.526  0.020  1.526
 2CA  C11  C13   single    1.526  0.020  1.526
 2CA  C11  H11   single    0.970  0.020  1.090
 2CA  C12  H121  single    0.970  0.020  1.090
 2CA  C12  H122  single    0.970  0.020  1.090
 2CA  C12  H123  single    0.970  0.020  1.090
 2CA  C13  H131  single    0.970  0.020  1.090
 2CA  C13  H132  single    0.970  0.020  1.090
 2CA  C13  H133  single    0.970  0.020  1.090
 2CA  C14  C15   single    1.475  0.020  1.475
 2CA  C15  C16   aromatic  1.352  0.020  1.352
 2CA  C16  C22   aromatic  1.432  0.020  1.432
 2CA  C16  H16   single    0.930  0.020  1.080
 2CA  C17  C18   aromatic  1.382  0.020  1.382
 2CA  C17  C22   aromatic  1.397  0.020  1.397
 2CA  C17  H17   single    0.930  0.020  1.080
 2CA  C18  C19   aromatic  1.403  0.020  1.403
 2CA  C18  H18   single    0.930  0.020  1.080
 2CA  C19  C20   aromatic  1.385  0.020  1.385
 2CA  C19  H19   single    0.930  0.020  1.080
 2CA  C20  C21   aromatic  1.385  0.020  1.385
 2CA  C20  H20   single    0.930  0.020  1.080
 2CA  C21  C22   aromatic  1.397  0.020  1.397
 2CA  C23  C24   aromatic  1.381  0.020  1.381
 2CA  C24  C25   aromatic  1.390  0.020  1.390
 2CA  C24  H24   single    0.930  0.020  1.080
 2CA  C25  C26   aromatic  1.384  0.020  1.384
 2CA  C25  H25   single    0.930  0.020  1.080
 2CA  C26  C27   aromatic  1.391  0.020  1.391
 2CA  C26  H26   single    0.930  0.020  1.080
 2CA  C27  H27   single    0.930  0.020  1.080
 2CA  C01  C02   single    1.540  0.020  1.540
 2CA  C01  C07   single    1.526  0.020  1.526
 2CA  C01  H01   single    0.970  0.020  1.090
 2CA  C02  C03   single    1.522  0.020  1.522
 2CA  C02  H021  single    0.970  0.020  1.090
 2CA  C02  H022  single    0.970  0.020  1.090
 2CA  C03  C04   single    1.518  0.020  1.518
 2CA  C03  H031  single    0.970  0.020  1.090
 2CA  C03  H032  single    0.970  0.020  1.090
 2CA  C04  N05   single    1.465  0.020  1.465
 2CA  C04  H041  single    0.970  0.020  1.090
 2CA  C04  H042  single    0.970  0.020  1.090
 2CA  N05  C06   single    1.444  0.020  1.444
 2CA  C06  C07   single    1.515  0.020  1.515
 2CA  C06  H061  single    0.970  0.020  1.090
 2CA  C06  H062  single    0.970  0.020  1.090
 2CA  O08  C07   double    1.204  0.020  1.204

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
 2CA  N05   S1   C23   105.14  3.000
 2CA  N05   S1   O2    108.26  3.000
 2CA  C23   S1   O2    107.17  3.000
 2CA  N05   S1   O1    107.23  3.000
 2CA  C23   S1   O1    107.96  3.000
 2CA  O2    S1   O1    120.14  3.000
 2CA  C21   O6   C15   106.77  3.000
 2CA  HN2   N2   C01   118.44  3.000
 2CA  HN2   N2   C8    119.19  3.000
 2CA  C01   N2   C8    121.48  3.000
 2CA  HN3   N3   C14   119.64  3.000
 2CA  HN3   N3   C9    116.60  3.000
 2CA  C14   N3   C9    123.76  3.000
 2CA  C27   N4   C23   117.44  3.000
 2CA  C9    C8   N2    114.94  3.000
 2CA  C9    C8   O4    122.00  3.000
 2CA  N2    C8   O4    123.01  3.000
 2CA  HC9   C9   C10   109.98  3.000
 2CA  HC9   C9   C8    109.57  3.000
 2CA  C10   C9   C8    108.31  3.000
 2CA  HC9   C9   N3    107.93  3.000
 2CA  C10   C9   N3    111.70  3.000
 2CA  C8    C9   N3    109.34  3.000
 2CA  H102  C10  H101  106.36  3.000
 2CA  H102  C10  C11   109.53  3.000
 2CA  H101  C10  C11   109.39  3.000
 2CA  H102  C10  C9    108.06  3.000
 2CA  H101  C10  C9    108.45  3.000
 2CA  C11   C10  C9    114.71  3.000
 2CA  H11   C11  C13   108.57  3.000
 2CA  H11   C11  C12   107.74  3.000
 2CA  C13   C11  C12   110.43  3.000
 2CA  H11   C11  C10   108.41  3.000
 2CA  C13   C11  C10   112.11  3.000
 2CA  C12   C11  C10   109.45  3.000
 2CA  H123  C12  H122  107.74  3.000
 2CA  H123  C12  H121  107.58  3.000
 2CA  H122  C12  H121  107.75  3.000
 2CA  H123  C12  C11   111.02  3.000
 2CA  H122  C12  C11   111.50  3.000
 2CA  H121  C12  C11   111.08  3.000
 2CA  H133  C13  H132  107.03  3.000
 2CA  H133  C13  H131  107.67  3.000
 2CA  H132  C13  H131  108.00  3.000
 2CA  H133  C13  C11   110.81  3.000
 2CA  H132  C13  C11   112.53  3.000
 2CA  H131  C13  C11   110.60  3.000
 2CA  C16   C15  C14   128.97  3.000
 2CA  C16   C15  O6    111.76  3.000
 2CA  C14   C15  O6    119.27  3.000
 2CA  H16   C16  C22   127.65  3.000
 2CA  H16   C16  C15   126.44  3.000
 2CA  C22   C16  C15   105.91  3.000
 2CA  H17   C17  C22   120.96  3.000
 2CA  H17   C17  C18   120.96  3.000
 2CA  C22   C17  C18   118.08  3.000
 2CA  H18   C18  C19   119.02  3.000
 2CA  H18   C18  C17   119.69  3.000
 2CA  C19   C18  C17   121.30  3.000
 2CA  H19   C19  C20   119.13  3.000
 2CA  H19   C19  C18   119.21  3.000
 2CA  C20   C19  C18   121.66  3.000
 2CA  H20   C20  C21   122.07  3.000
 2CA  H20   C20  C19   121.82  3.000
 2CA  C21   C20  C19   116.11  3.000
 2CA  C22   C21  C20   123.59  3.000
 2CA  C22   C21  O6    110.06  3.000
 2CA  C20   C21  O6    126.35  3.000
 2CA  C21   C22  C17   119.27  3.000
 2CA  C21   C22  C16   105.51  3.000
 2CA  C17   C22  C16   135.22  3.000
 2CA  C24   C23  N4    125.27  3.000
 2CA  C24   C23  S1    121.06  3.000
 2CA  N4    C23  S1    113.66  3.000
 2CA  H24   C24  C25   121.28  3.000
 2CA  H24   C24  C23   121.97  3.000
 2CA  C25   C24  C23   116.74  3.000
 2CA  H25   C25  C26   120.80  3.000
 2CA  H25   C25  C24   120.13  3.000
 2CA  C26   C25  C24   119.07  3.000
 2CA  H26   C26  C27   120.04  3.000
 2CA  H26   C26  C25   121.22  3.000
 2CA  C27   C26  C25   118.75  3.000
 2CA  H27   C27  C26   120.61  3.000
 2CA  H27   C27  N4    116.66  3.000
 2CA  C26   C27  N4    122.73  3.000
 2CA  H01   C01  C07   108.89  3.000
 2CA  H01   C01  C02   109.26  3.000
 2CA  C07   C01  C02   110.03  3.000
 2CA  H01   C01  N2    109.69  3.000
 2CA  C07   C01  N2    109.73  3.000
 2CA  C02   C01  N2    109.23  3.000
 2CA  H022  C02  H021  106.42  3.000
 2CA  H022  C02  C03   110.22  3.000
 2CA  H021  C02  C03   107.95  3.000
 2CA  H022  C02  C01   109.17  3.000
 2CA  H021  C02  C01   107.36  3.000
 2CA  C03   C02  C01   115.32  3.000
 2CA  H032  C03  H031  106.63  3.000
 2CA  H032  C03  C04   108.36  3.000
 2CA  H031  C03  C04   108.76  3.000
 2CA  H032  C03  C02   108.16  3.000
 2CA  H031  C03  C02   109.86  3.000
 2CA  C04   C03  C02   114.75  3.000
 2CA  H042  C04  H041  106.33  3.000
 2CA  H042  C04  N05   107.45  3.000
 2CA  H041  C04  N05   110.30  3.000
 2CA  H042  C04  C03   111.08  3.000
 2CA  H041  C04  C03   110.44  3.000
 2CA  N05   C04  C03   111.10  3.000
 2CA  C06   N05  C04   117.45  3.000
 2CA  C06   N05  S1    119.82  3.000
 2CA  C04   N05  S1    120.75  3.000
 2CA  H062  C06  H061  107.23  3.000
 2CA  H062  C06  C07   109.09  3.000
 2CA  H061  C06  C07   105.83  3.000
 2CA  H062  C06  N05   111.67  3.000
 2CA  H061  C06  N05   110.53  3.000
 2CA  C07   C06  N05   112.20  3.000
 2CA  O08   C07  C06   120.22  3.000
 2CA  O08   C07  C01   122.18  3.000
 2CA  C06   C07  C01   117.61  3.000
 2CA  C15   C14  N3    115.77  3.000
 2CA  C15   C14  O5    119.40  3.000
 2CA  N3    C14  O5    124.83  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
 2CA  CONST_01  C22   C16  C15  O6      0.00   0.0  0
 2CA  CONST_02  C19   C20  C21  O6    180.00   0.0  0
 2CA  CONST_03  C16   C22  C21  O6      0.00   0.0  0
 2CA  CONST_04  C17   C22  C21  O6    180.00   0.0  0
 2CA  CONST_05  C25   C24  C23  N4      0.00   0.0  0
 2CA  CONST_06  C25   C26  C27  N4      0.00   0.0  0
 2CA  CONST_07  C20   C21  O6   C15   180.00   0.0  0
 2CA  CONST_08  C22   C21  O6   C15     0.00   0.0  0
 2CA  CONST_09  C17   C22  C16  C15   180.00   0.0  0
 2CA  CONST_10  C21   C22  C16  C15     0.00   0.0  0
 2CA  CONST_11  C21   O6   C15  C16     0.00   0.0  0
 2CA  CONST_12  C18   C17  C22  C16   180.00   0.0  0
 2CA  CONST_13  C20   C21  C22  C16   180.00   0.0  0
 2CA  CONST_14  C20   C19  C18  C17     0.00   0.0  0
 2CA  CONST_15  C20   C21  C22  C17     0.00   0.0  0
 2CA  CONST_16  C21   C22  C17  C18     0.00   0.0  0
 2CA  CONST_17  C21   C20  C19  C18     0.00   0.0  0
 2CA  CONST_18  C22   C17  C18  C19     0.00   0.0  0
 2CA  CONST_19  C22   C21  C20  C19     0.00   0.0  0
 2CA  CONST_20  C26   C27  N4   C23     0.00   0.0  0
 2CA  CONST_21  C26   C25  C24  C23     0.00   0.0  0
 2CA  CONST_22  C27   N4   C23  C24     0.00   0.0  0
 2CA  CONST_23  C27   C26  C25  C24     0.00   0.0  0
 2CA  CONST_24  C27   N4   C23  S1    180.00   0.0  0
 2CA  CONST_25  C25   C24  C23  S1    180.00   0.0  0
 2CA  CONST_26  C21   O6   C15  C14   180.00   0.0  0
 2CA  CONST_27  C22   C16  C15  C14   180.00   0.0  0
 2CA  CONST_28  H16   C16  C15  O6    180.00   0.0  0
 2CA  CONST_29  H20   C20  C21  O6      0.00   0.0  0
 2CA  CONST_30  H24   C24  C23  N4    180.00   0.0  0
 2CA  CONST_31  H26   C26  C27  N4    180.00   0.0  0
 2CA  CONST_32  H17   C17  C22  C16     0.00   0.0  0
 2CA  CONST_33  H19   C19  C18  C17   180.00   0.0  0
 2CA  CONST_34  H18   C18  C19  C20   180.00   0.0  0
 2CA  CONST_35  H27   C27  N4   C23   180.00   0.0  0
 2CA  CONST_36  H25   C25  C24  C23   180.00   0.0  0
 2CA  CONST_37  C01   N2   C8   O4      0.00   0.0  0
 2CA  CONST_38  C15   C14  N3   C9    180.00   0.0  0
 2CA  CONST_39  C01   N2   C8   C9    180.00   0.0  0
 2CA  CONST_40  HN3   N3   C14  C15     0.00   0.0  0
 2CA  CONST_41  C9    N3   C14  O5      0.00   0.0  0
 2CA  CONST_42  HN2   N2   C8   O4    180.00   0.0  0
 2CA  Var_01    N05   S1   C23  N4    -64.23  30.0  1
 2CA  Var_02    O6    C15  C14  O5    178.01  30.0  2
 2CA  Var_03    C12   C11  C10  C9    171.84  30.0  3
 2CA  Var_04    H121  C12  C11  C10  -177.55  30.0  3
 2CA  Var_05    H131  C13  C11  C10   -58.89  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
 2CA  chir_01  C9   N3  C8   C10  positiv
 2CA  chir_02  C01  N2  C02  C07  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
 2CA  plan-1  S1   0.020
 2CA  plan-1  N4   0.020
 2CA  plan-1  C23  0.020
 2CA  plan-1  C24  0.020
 2CA  plan-1  C25  0.020
 2CA  plan-1  C26  0.020
 2CA  plan-1  C27  0.020
 2CA  plan-1  H24  0.020
 2CA  plan-1  H25  0.020
 2CA  plan-1  H26  0.020
 2CA  plan-1  H27  0.020
 2CA  plan-2  O6   0.020
 2CA  plan-2  C15  0.020
 2CA  plan-2  C16  0.020
 2CA  plan-2  C17  0.020
 2CA  plan-2  C18  0.020
 2CA  plan-2  C19  0.020
 2CA  plan-2  C20  0.020
 2CA  plan-2  C21  0.020
 2CA  plan-2  C22  0.020
 2CA  plan-2  H16  0.020
 2CA  plan-2  H17  0.020
 2CA  plan-2  H18  0.020
 2CA  plan-2  H19  0.020
 2CA  plan-2  H20  0.020
 2CA  plan-2  C14  0.020
 2CA  plan-3  O5   0.020
 2CA  plan-3  N3   0.020
 2CA  plan-3  C9   0.020
 2CA  plan-3  C15  0.020
 2CA  plan-3  HN3  0.020
 2CA  plan-3  C14  0.020
 2CA  plan-4  N2   0.020
 2CA  plan-4  C8   0.020
 2CA  plan-4  C9   0.020
 2CA  plan-4  C01  0.020
 2CA  plan-4  HN2  0.020
 2CA  plan-4  O4   0.020
 2CA  plan-5  C01  0.020
 2CA  plan-5  C06  0.020
 2CA  plan-5  C07  0.020
 2CA  plan-5  O08  0.020

