# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Sun Apr 19 20:08:44 2020
#   Inital geometry file: a 151 line input string
#   Ligand name: (3~{S})-~{N}-[1-(aminomethyl)cyclopropyl]-19-chloranyl-5-oxidanylidene-9-(trifluoromethyl)-12,17-dioxa-4-azatricyclo[16.2.2.0^{6,11}]docosa-1(20),6(11),7,9,18,21-hexaene-3-carboxamide
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: NCC1(CC1)NC(=O)[C@@H]2Cc3ccc(OCCCCOc4cc(ccc4C(=O)N2)C(F)(F)F)c(Cl)c3
#
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
 C2K  C2K  (3~{S})-~{N}-[1-(aminomethyl)cyclopropyl]-19-chloranyl-5-oxidanylidene-9-(trifluoromethyl)-12,17-dioxa-4-azatricyclo[16.2.2.0^{6,11}]docosa-1(20),6(11),7,9,18,21-hexaene-3-carboxamide  ligand  63  36  .  2022-09-16  2023-02-02
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as OK (reasonable std)
;

data_comp_C2K
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
 C2K  CL1  CL  CL    0  -0.107   0.9772  -3.5172   2.4222
 C2K  CBB  C   CR6   0  -0.112  -0.2142  -3.1640   1.2167
 C2K  CD2  C   CR16  0  -0.277  -1.1402  -2.1605   1.4526
 C2K  CG   C   CR6   0   0.139  -2.1140  -1.8675   0.5071
 C2K  CB   C   CH2   0  -0.548  -2.9814  -0.6535   0.6590
 C2K  CD1  C   CR16  0  -0.282  -2.1834  -2.6472  -0.6429
 C2K  CAK  C   CR16  0  -0.310  -1.2487  -3.6390  -0.8814
 C2K  CBE  C   CR6   0   0.378  -0.2236  -3.8846   0.0254
 C2K  OAX  O   O2    0  -0.491   0.7446  -4.7868  -0.2707
 C2K  CAQ  C   CH2   0  -0.177   1.9760  -4.1976  -0.7201
 C2K  CAO  C   CH2   0  -0.480   1.8285  -3.4107  -2.0111
 C2K  CAP  C   CH2   0  -0.470   3.0882  -2.6269  -2.3728
 C2K  CAR  C   CH2   0  -0.212   3.4630  -1.5165  -1.4091
 C2K  OAY  O   O2    0  -0.447   2.3342  -0.6702  -1.2293
 C2K  CBF  C   CR6   0   0.424   2.4473   0.4252  -0.4740
 C2K  CAN  C   CR16  0  -0.415   3.6457   0.8547   0.0879
 C2K  CBD  C   CR6   0  -0.161   3.6846   2.0180   0.8509
 C2K  CBI  C   CT    0   1.050   5.0007   2.4247   1.4406
 C2K  FAE  F   F     0  -0.311   5.9719   2.4516   0.5182
 C2K  FAF  F   F     0  -0.300   4.9606   3.6347   2.0025
 C2K  FAD  F   F     0  -0.313   5.3986   1.5637   2.3886
 C2K  CAJ  C   CR16  0  -0.313   2.5404   2.7602   1.0790
 C2K  CAL  C   CR16  0  -0.240   1.3420   2.3128   0.5404
 C2K  CBG  C   CR6   0  -0.179   1.2745   1.1598  -0.2260
 C2K  CAZ  C   C     0   0.546  -0.0445   0.7499  -0.8064
 C2K  OAB  O   O     0  -0.466  -0.1906   0.4961  -1.9886
 C2K  N    N   NH1   0  -0.616  -1.0399   0.7310   0.1007
 C2K  CA   C   CH1   0  -0.225  -2.4169   0.4889  -0.2141
 C2K  C    C   C     0   0.568  -3.2320   1.7734  -0.0327
 C2K  O    O   O     0  -0.469  -2.7806   2.7470   0.5439
 C2K  NAW  N   NH1   0  -0.671  -4.4731   1.7159  -0.5450
 C2K  CBJ  C   CT    0   0.177  -5.4129   2.7960  -0.4575
 C2K  CAH  C   CH2   0  -0.297  -6.0772   2.9481   0.8902
 C2K  NAA  N   NH2   0  -0.795  -6.8695   1.7709   1.2132
 C2K  CAS  C   CH2   0  -0.501  -6.2122   3.0573  -1.6923
 C2K  CAT  C   CH2   0  -0.480  -5.1351   4.0160  -1.2791
 C2K  H1   H   HCR6  0   0.274  -1.0836  -1.5865   2.3692
 C2K  H2   H   HCH2  0   0.273  -4.0073  -0.8675   0.3542
 C2K  H3   H   HCH2  0   0.274  -3.0179  -0.3327   1.7033
 C2K  H4   H   HCR6  0   0.258  -2.9500  -2.4537  -1.3835
 C2K  H5   H   HCR6  0   0.275  -1.2826  -4.2157  -1.7971
 C2K  H6   H   HCH2  0   0.213   2.3934  -3.5704   0.0726
 C2K  H7   H   HCH2  0   0.245   2.6612  -5.0344  -0.8590
 C2K  H8   H   HCH2  0   0.242   1.5943  -4.0964  -2.8287
 C2K  H9   H   HCH2  0   0.253   0.9924  -2.7140  -1.9352
 C2K  H10  H   HCH2  0   0.242   3.9517  -3.2948  -2.4386
 C2K  H11  H   HCH2  0   0.251   2.9597  -2.2002  -3.3698
 C2K  H12  H   HCH2  0   0.231   3.7857  -1.9122  -0.4399
 C2K  H13  H   HCH2  0   0.248   4.3031  -0.9533  -1.8281
 C2K  H14  H   HCR6  0   0.301   4.5542   0.2891  -0.0682
 C2K  H15  H   HCR6  0   0.274   2.5545   3.6690   1.6627
 C2K  H16  H   HCR6  0   0.276   0.4410   2.8889   0.7130
 C2K  H17  H   HNH1  0   0.406  -0.8184   0.9407   1.0613
 C2K  H18  H   HCH1  0   0.299  -2.4702   0.1842  -1.2614
 C2K  H19  H   HNH1  0   0.405  -4.7590   0.8812  -1.0338
 C2K  H20  H   HCH2  0   0.210  -5.3070   3.1803   1.6381
 C2K  H21  H   HCH2  0   0.223  -6.7416   3.8140   0.8513
 C2K  H22  H   HNH2  0   0.334  -6.2515   0.9784   1.3396
 C2K  H23  H   HNH2  0   0.350  -7.3104   1.9078   2.1139
 C2K  H25  H   HCH2  0   0.260  -6.0281   2.4344  -2.5594
 C2K  H26  H   HCH2  0   0.257  -7.2472   3.3473  -1.5641
 C2K  H27  H   HCH2  0   0.254  -5.4242   4.9766  -0.8719
 C2K  H28  H   HCH2  0   0.258  -4.2242   4.0334  -1.8633

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
 C2K  CL1  CBB  single    1.731  0.020  1.731
 C2K  FAD  CBI  single    1.341  0.020  1.341
 C2K  FAF  CBI  single    1.335  0.020  1.335
 C2K  CBI  FAE  single    1.340  0.020  1.340
 C2K  CBI  CBD  single    1.498  0.020  1.498
 C2K  OAX  CAQ  single    1.437  0.020  1.437
 C2K  OAX  CBE  single    1.356  0.020  1.356
 C2K  CAQ  CAO  single    1.519  0.020  1.519
 C2K  CAO  CAP  single    1.527  0.020  1.527
 C2K  CBB  CBE  aromatic  1.392  0.020  1.392
 C2K  CBB  CD2  aromatic  1.386  0.020  1.386
 C2K  CBD  CAN  aromatic  1.392  0.020  1.392
 C2K  CBD  CAJ  aromatic  1.383  0.020  1.383
 C2K  CBE  CAK  aromatic  1.390  0.020  1.390
 C2K  CAN  CBF  single    1.392  0.020  1.392
 C2K  CD2  CG   aromatic  1.389  0.020  1.389
 C2K  CAP  CAR  single    1.517  0.020  1.517
 C2K  CAR  OAY  single    1.422  0.020  1.422
 C2K  CAJ  CAL  aromatic  1.388  0.020  1.388
 C2K  CBF  OAY  single    1.335  0.020  1.335
 C2K  CBF  CBG  aromatic  1.406  0.020  1.406
 C2K  CAK  CD1  aromatic  1.384  0.020  1.384
 C2K  CAL  CBG  single    1.386  0.020  1.386
 C2K  CBG  CAZ  single    1.498  0.020  1.498
 C2K  CG   CD1  aromatic  1.391  0.020  1.391
 C2K  CG   CB   single    1.500  0.020  1.500
 C2K  N    CAZ  single    1.347  0.020  1.347
 C2K  N    CA   single    1.433  0.020  1.433
 C2K  CB   CA   single    1.545  0.020  1.545
 C2K  CAZ  OAB  double    1.218  0.020  1.218
 C2K  CA   C    single    1.532  0.020  1.532
 C2K  O    C    double    1.218  0.020  1.218
 C2K  C    NAW  single    1.344  0.020  1.344
 C2K  NAW  CBJ  single    1.434  0.020  1.434
 C2K  CBJ  CAT  single    1.497  0.020  1.497
 C2K  CBJ  CAH  single    1.510  0.020  1.510
 C2K  CBJ  CAS  single    1.494  0.020  1.494
 C2K  CAT  CAS  single    1.500  0.020  1.500
 C2K  CAH  NAA  single    1.455  0.020  1.455
 C2K  CD2  H1   single    0.930  0.020  1.080
 C2K  CB   H2   single    0.970  0.020  1.090
 C2K  CB   H3   single    0.970  0.020  1.090
 C2K  CD1  H4   single    0.930  0.020  1.080
 C2K  CAK  H5   single    0.930  0.020  1.080
 C2K  CAQ  H6   single    0.970  0.020  1.090
 C2K  CAQ  H7   single    0.970  0.020  1.090
 C2K  CAO  H8   single    0.970  0.020  1.090
 C2K  CAO  H9   single    0.970  0.020  1.090
 C2K  CAP  H10  single    0.970  0.020  1.090
 C2K  CAP  H11  single    0.970  0.020  1.090
 C2K  CAR  H12  single    0.970  0.020  1.090
 C2K  CAR  H13  single    0.970  0.020  1.090
 C2K  CAN  H14  single    0.930  0.020  1.080
 C2K  CAJ  H15  single    0.930  0.020  1.080
 C2K  CAL  H16  single    0.930  0.020  1.080
 C2K  N    H17  single    0.860  0.020  1.020
 C2K  CA   H18  single    0.970  0.020  1.090
 C2K  NAW  H19  single    0.860  0.020  1.020
 C2K  CAH  H20  single    0.970  0.020  1.090
 C2K  CAH  H21  single    0.970  0.020  1.090
 C2K  NAA  H22  single    0.890  0.020  1.040
 C2K  NAA  H23  single    0.890  0.020  1.040
 C2K  CAS  H25  single    0.970  0.020  1.090
 C2K  CAS  H26  single    0.970  0.020  1.090
 C2K  CAT  H27  single    0.970  0.020  1.090
 C2K  CAT  H28  single    0.970  0.020  1.090

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
 C2K  CBE  CBB  CD2  121.07  3.000
 C2K  CD2  CBB  CL1  119.27  3.000
 C2K  CBE  CBB  CL1  119.66  3.000
 C2K  H1   CD2  CG   120.07  3.000
 C2K  H1   CD2  CBB  119.54  3.000
 C2K  CG   CD2  CBB  120.36  3.000
 C2K  CD1  CG   CB   120.57  3.000
 C2K  CB   CG   CD2  120.49  3.000
 C2K  CD1  CG   CD2  118.66  3.000
 C2K  H3   CB   H2   107.03  3.000
 C2K  H3   CB   CA   109.58  3.000
 C2K  H2   CB   CA   109.31  3.000
 C2K  H3   CB   CG   110.72  3.000
 C2K  H2   CB   CG   110.90  3.000
 C2K  CA   CB   CG   109.27  3.000
 C2K  H4   CD1  CAK  119.23  3.000
 C2K  H4   CD1  CG   120.01  3.000
 C2K  CAK  CD1  CG   120.70  3.000
 C2K  H5   CAK  CBE  118.73  3.000
 C2K  H5   CAK  CD1  120.43  3.000
 C2K  CBE  CAK  CD1  120.81  3.000
 C2K  OAX  CBE  CAK  120.09  3.000
 C2K  CAK  CBE  CBB  118.14  3.000
 C2K  OAX  CBE  CBB  121.76  3.000
 C2K  CAQ  OAX  CBE  114.03  3.000
 C2K  H7   CAQ  H6   107.02  3.000
 C2K  H7   CAQ  CAO  110.50  3.000
 C2K  H6   CAQ  CAO  110.85  3.000
 C2K  H7   CAQ  OAX  105.28  3.000
 C2K  H6   CAQ  OAX  109.60  3.000
 C2K  CAO  CAQ  OAX  113.26  3.000
 C2K  H9   CAO  H8   106.78  3.000
 C2K  H9   CAO  CAP  108.71  3.000
 C2K  H8   CAO  CAP  108.76  3.000
 C2K  H9   CAO  CAQ  110.25  3.000
 C2K  H8   CAO  CAQ  109.37  3.000
 C2K  CAP  CAO  CAQ  112.77  3.000
 C2K  H11  CAP  H10  106.06  3.000
 C2K  H11  CAP  CAR  108.84  3.000
 C2K  H10  CAP  CAR  106.86  3.000
 C2K  H11  CAP  CAO  108.65  3.000
 C2K  H10  CAP  CAO  110.62  3.000
 C2K  CAR  CAP  CAO  115.40  3.000
 C2K  H13  CAR  H12  107.36  3.000
 C2K  H13  CAR  OAY  110.57  3.000
 C2K  H12  CAR  OAY  109.69  3.000
 C2K  H13  CAR  CAP  108.84  3.000
 C2K  H12  CAR  CAP  111.74  3.000
 C2K  OAY  CAR  CAP  108.65  3.000
 C2K  CBF  OAY  CAR  119.50  3.000
 C2K  CBG  CBF  CAN  119.08  3.000
 C2K  CBG  CBF  OAY  117.24  3.000
 C2K  CAN  CBF  OAY  123.67  3.000
 C2K  H14  CAN  CBD  119.52  3.000
 C2K  H14  CAN  CBF  120.25  3.000
 C2K  CBD  CAN  CBF  120.22  3.000
 C2K  CAJ  CBD  CBI  121.07  3.000
 C2K  CAJ  CBD  CAN  121.06  3.000
 C2K  CBI  CBD  CAN  117.85  3.000
 C2K  FAD  CBI  FAF  107.06  3.000
 C2K  FAF  CBI  FAE  107.06  3.000
 C2K  FAD  CBI  FAE  106.53  3.000
 C2K  FAE  CBI  CBD  111.79  3.000
 C2K  FAF  CBI  CBD  112.67  3.000
 C2K  FAD  CBI  CBD  111.38  3.000
 C2K  H15  CAJ  CAL  119.48  3.000
 C2K  H15  CAJ  CBD  122.00  3.000
 C2K  CAL  CAJ  CBD  118.52  3.000
 C2K  H16  CAL  CBG  119.34  3.000
 C2K  H16  CAL  CAJ  119.01  3.000
 C2K  CBG  CAL  CAJ  121.65  3.000
 C2K  CAZ  CBG  CAL  118.99  3.000
 C2K  CAZ  CBG  CBF  121.54  3.000
 C2K  CAL  CBG  CBF  119.44  3.000
 C2K  N    CAZ  OAB  124.20  3.000
 C2K  OAB  CAZ  CBG  122.60  3.000
 C2K  N    CAZ  CBG  113.18  3.000
 C2K  H17  N    CA   117.11  3.000
 C2K  H17  N    CAZ  118.46  3.000
 C2K  CA   N    CAZ  124.37  3.000
 C2K  H18  CA   C    108.75  3.000
 C2K  H18  CA   N    107.74  3.000
 C2K  C    CA   N    110.09  3.000
 C2K  H18  CA   CB   108.53  3.000
 C2K  C    CA   CB   111.02  3.000
 C2K  N    CA   CB   110.61  3.000
 C2K  NAW  C    O    123.84  3.000
 C2K  NAW  C    CA   114.22  3.000
 C2K  O    C    CA   121.94  3.000
 C2K  H19  NAW  CBJ  117.85  3.000
 C2K  H19  NAW  C    118.81  3.000
 C2K  CBJ  NAW  C    123.33  3.000
 C2K  CAT  CBJ  CAS   60.20  3.000
 C2K  CAS  CBJ  CAH  118.99  3.000
 C2K  CAT  CBJ  CAH  119.30  3.000
 C2K  CAS  CBJ  NAW  115.58  3.000
 C2K  CAH  CBJ  NAW  114.74  3.000
 C2K  CAT  CBJ  NAW  117.30  3.000
 C2K  H21  CAH  H20  106.45  3.000
 C2K  H21  CAH  NAA  108.55  3.000
 C2K  H20  CAH  NAA  113.68  3.000
 C2K  H21  CAH  CBJ  108.40  3.000
 C2K  H20  CAH  CBJ  108.69  3.000
 C2K  NAA  CAH  CBJ  110.86  3.000
 C2K  H23  NAA  H22  105.10  3.000
 C2K  H23  NAA  CAH  108.98  3.000
 C2K  H22  NAA  CAH  109.17  3.000
 C2K  H26  CAS  H25  114.28  3.000
 C2K  H26  CAS  CAT  118.86  3.000
 C2K  H25  CAS  CAT  117.77  3.000
 C2K  H26  CAS  CBJ  117.42  3.000
 C2K  H25  CAS  CBJ  118.04  3.000
 C2K  CAT  CAS  CBJ   60.00  3.000
 C2K  H28  CAT  H27  114.42  3.000
 C2K  H28  CAT  CAS  117.77  3.000
 C2K  H27  CAT  CAS  118.62  3.000
 C2K  H28  CAT  CBJ  117.75  3.000
 C2K  H27  CAT  CBJ  117.85  3.000
 C2K  CAS  CAT  CBJ   59.80  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
 C2K  CONST_01  CD1  CAK  CBE  CBB     0.00   0.0  0
 C2K  CONST_02  CD1  CG   CD2  CBB     0.00   0.0  0
 C2K  CONST_03  CAK  CBE  CBB  CD2     0.00   0.0  0
 C2K  CONST_04  CAK  CD1  CG   CD2     0.00   0.0  0
 C2K  CONST_05  CBE  CBB  CD2  CG      0.00   0.0  0
 C2K  CONST_06  CBE  CAK  CD1  CG      0.00   0.0  0
 C2K  CONST_07  CAJ  CBD  CAN  CBF     0.00   0.0  0
 C2K  CONST_08  CAJ  CAL  CBG  CBF     0.00   0.0  0
 C2K  CONST_09  CAL  CAJ  CBD  CAN     0.00   0.0  0
 C2K  CONST_10  CAL  CBG  CBF  CAN     0.00   0.0  0
 C2K  CONST_11  CBG  CBF  CAN  CBD     0.00   0.0  0
 C2K  CONST_12  CBG  CAL  CAJ  CBD     0.00   0.0  0
 C2K  CONST_13  CA   N    CAZ  CBG   180.00   0.0  0
 C2K  CONST_14  OAX  CBE  CBB  CL1     0.00   0.0  0
 C2K  CONST_15  CAK  CBE  CBB  CL1   180.00   0.0  0
 C2K  CONST_16  CG   CD2  CBB  CL1   180.00   0.0  0
 C2K  CONST_17  CBI  CBD  CAN  CBF   180.00   0.0  0
 C2K  CONST_18  CAL  CAJ  CBD  CBI   180.00   0.0  0
 C2K  CONST_19  CA   N    CAZ  OAB     0.00   0.0  0
 C2K  CONST_20  H5   CAK  CBE  CBB   180.00   0.0  0
 C2K  CONST_21  H4   CD1  CG   CD2   180.00   0.0  0
 C2K  CONST_22  H1   CD2  CG   CB      0.00   0.0  0
 C2K  CONST_23  H14  CAN  CBF  OAY     0.00   0.0  0
 C2K  CONST_24  H16  CAL  CBG  CBF   180.00   0.0  0
 C2K  CONST_25  H15  CAJ  CBD  CAN   180.00   0.0  0
 C2K  CONST_26  H17  N    CAZ  CBG     0.00   0.0  0
 C2K  CONST_27  CBJ  NAW  C    CA    180.00   0.0  0
 C2K  CONST_28  CBJ  NAW  C    O       0.00   0.0  0
 C2K  CONST_29  H19  NAW  C    CA      0.00   0.0  0
 C2K  Var_01    CA   CB   CG   CD2    98.28  30.0  1
 C2K  Var_02    CAO  CAQ  OAX  CBE   -62.37  30.0  1
 C2K  Var_03    CAP  CAO  CAQ  OAX   171.79  30.0  1
 C2K  Var_04    CAR  CAP  CAO  CAQ   -65.10  30.0  1
 C2K  Var_05    OAY  CAR  CAP  CAO   -52.90  30.0  1
 C2K  Var_06    CAN  CBF  OAY  CAR     4.69  30.0  1
 C2K  Var_07    N    CAZ  CBG  CBF   131.79  30.0  1
 C2K  Var_08    CAS  CAT  CBJ  NAW   105.32  30.0  1
 C2K  Var_09    H25  CAS  CAT  CBJ  -108.03  30.0  1
 C2K  Var_10    FAD  CBI  CBD  CAN   -67.80  30.0  3
 C2K  Var_11    CAT  CBJ  NAW  C      70.40  30.0  3
 C2K  Var_12    H22  NAA  CAH  CBJ    66.44  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
 C2K  chir_01  CA   N    CB   C    negativ
 C2K  chir_02  CBJ  CAT  CAH  CAS  both

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
 C2K  plan-1  CL1  0.020
 C2K  plan-1  CBB  0.020
 C2K  plan-1  CD2  0.020
 C2K  plan-1  CG   0.020
 C2K  plan-1  CB   0.020
 C2K  plan-1  CD1  0.020
 C2K  plan-1  CAK  0.020
 C2K  plan-1  CBE  0.020
 C2K  plan-1  OAX  0.020
 C2K  plan-1  H1   0.020
 C2K  plan-1  H4   0.020
 C2K  plan-1  H5   0.020
 C2K  plan-2  OAY  0.020
 C2K  plan-2  CBF  0.020
 C2K  plan-2  CAN  0.020
 C2K  plan-2  CBD  0.020
 C2K  plan-2  CBI  0.020
 C2K  plan-2  CAJ  0.020
 C2K  plan-2  CAL  0.020
 C2K  plan-2  CBG  0.020
 C2K  plan-2  CAZ  0.020
 C2K  plan-2  H14  0.020
 C2K  plan-2  H15  0.020
 C2K  plan-2  H16  0.020
 C2K  plan-3  CBG  0.020
 C2K  plan-3  CAZ  0.020
 C2K  plan-3  OAB  0.020
 C2K  plan-3  N    0.020
 C2K  plan-3  CA   0.020
 C2K  plan-3  H17  0.020
 C2K  plan-4  CA   0.020
 C2K  plan-4  C    0.020
 C2K  plan-4  O    0.020
 C2K  plan-4  NAW  0.020
 C2K  plan-4  CBJ  0.020
 C2K  plan-4  H19  0.020

