# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Tue Apr 28 09:51:00 2020
#   Inital geometry file: a 150 line input string
#   Ligand name: (3R)-3-({2-benzyl-6-[(3R,4S)-3-hydroxy-4-methoxypyrrolidin-1-yl]pyridin-3-yl}ethynyl)-1-azabicyclo[2.2.2]octan-3-ol
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CO[C@H]1CN(C[C@H]1O)c2ccc(C#C[C@@]3(O)CN4CCC3CC4)c(Cc5ccccc5)n2
#
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
 E5S  E5S  (3R)-3-({2-benzyl-6-[(3R,4S)-3-hydroxy-4-methoxypyrrolidin-1-yl]pyridin-3-yl}ethynyl)-1-azabicyclo[2.2.2]octan-3-ol  ligand  63  32  .  2022-07-24  2022-07-26
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as OK (reasonable std)
;

data_comp_E5S
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
 E5S  CAO  C  CH2   0  -0.302  -4.8915   1.8171  -1.5953
 E5S  CAM  C  CH2   0  -0.509  -4.2028   0.4339  -1.4833
 E5S  CBB  C  CH1   0  -0.251  -4.7609  -0.2714  -0.2444
 E5S  CAN  C  CH2   0  -0.479  -6.2863  -0.3203  -0.3721
 E5S  CAP  C  CH2   0  -0.325  -6.8201   1.1281  -0.3632
 E5S  NBD  N  NT    0  -0.405  -5.7266   2.0912  -0.4270
 E5S  CAT  C  CH2   0  -0.300  -4.9193   1.9965   0.7678
 E5S  CBF  C  CT    0   0.053  -4.3725   0.5354   1.0059
 E5S  OAC  O  OH1   0  -0.726  -5.0005  -0.0401   2.1356
 E5S  CAE  C  CSP   0   0.176  -2.9209   0.5836   1.1851
 E5S  CAD  C  CSP   0   0.045  -1.7127   0.6364   1.1128
 E5S  CAX  C  CR6   0  -0.231  -0.3023   0.6837   0.9742
 E5S  CAK  C  CR16  0  -0.228   0.4921   1.3394   1.9301
 E5S  CAL  C  CR16  0  -0.374   1.8504   1.4272   1.7802
 E5S  CAY  C  CR6   0   0.449   2.4261   0.8491   0.6258
 E5S  NBE  N  NR5   0  -0.400   3.7495   0.9018   0.3875
 E5S  CAS  C  CH2   0  -0.393   4.3519   0.4079  -0.8340
 E5S  CAR  C  CH2   0  -0.363   4.7126   1.5158   1.2824
 E5S  CBA  C  CR15  0   0.035   6.0547   1.0532   0.7296
 E5S  OAB  O  OH1   0  -0.662   6.3842  -0.2503   1.1405
 E5S  CBC  C  CR15  0   0.003   5.7588   1.0168  -0.7642
 E5S  OAV  O  O2    0  -0.431   6.7463   0.3303  -1.4692
 E5S  CAA  C  CH3   0  -0.409   6.5944   0.4189  -2.8670
 E5S  NAU  N  N     0  -0.492   1.6742   0.2272  -0.2869
 E5S  CAZ  C  CR6   0   0.294   0.3630   0.1455  -0.1313
 E5S  CAQ  C  CH2   0  -0.652  -0.3756  -0.6119  -1.2053
 E5S  CAW  C  CR6   0   0.016  -0.3794  -2.0891  -0.8999
 E5S  CAI  C  CR16  0  -0.246   0.7576  -2.8606  -1.1344
 E5S  CAG  C  CR16  0  -0.225   0.7700  -4.2147  -0.8302
 E5S  CAF  C  CR16  0  -0.249  -0.3541  -4.8200  -0.2811
 E5S  CAH  C  CR16  0  -0.246  -1.4913  -4.0603  -0.0405
 E5S  CAJ  C  CR16  0  -0.279  -1.5017  -2.7038  -0.3476
 E5S  H1   H  HCH2  0   0.237  -4.1494   2.6145  -1.6852
 E5S  H2   H  HCH2  0   0.276  -5.5220   1.8689  -2.4845
 E5S  H3   H  HCH2  0   0.224  -4.4005  -0.1774  -2.3655
 E5S  H4   H  HCH2  0   0.245  -3.1180   0.5397  -1.4100
 E5S  H5   H  HCH1  0   0.260  -4.3505  -1.2819  -0.1620
 E5S  H6   H  HCH2  0   0.222  -6.5284  -0.8185  -1.3138
 E5S  H7   H  HCH2  0   0.247  -6.7393  -0.9160   0.4211
 E5S  H8   H  HCH2  0   0.240  -7.4876   1.3033  -1.2085
 E5S  H9   H  HCH2  0   0.226  -7.3963   1.3299   0.5438
 E5S  H11  H  HCH2  0   0.285  -4.0985   2.7114   0.6877
 E5S  H12  H  HCH2  0   0.275  -5.5197   2.2888   1.6361
 E5S  H13  H  HOH1  0   0.436  -4.8127   0.5089   2.9035
 E5S  H14  H  HCR6  0   0.248   0.0208   1.7814   2.7983
 E5S  H15  H  HCR6  0   0.254   2.4453   1.9346   2.5255
 E5S  H16  H  HCH2  0   0.228   4.3868  -0.6865  -0.8664
 E5S  H17  H  HCH2  0   0.309   3.7984   0.7467  -1.7101
 E5S  H18  H  HCH2  0   0.260   4.6443   2.6092   1.2615
 E5S  H19  H  HCH2  0   0.287   4.5731   1.2012   2.3198
 E5S  H20  H  HCR5  0   0.246   6.8469   1.7689   0.9760
 E5S  H21  H  HOH1  0   0.470   6.5241  -0.2362   2.0920
 E5S  H22  H  HCR5  0   0.262   5.6937   2.0611  -1.1091
 E5S  H23  H  HCH3  0   0.201   5.6950  -0.0930  -3.2249
 E5S  H24  H  HCH3  0   0.168   6.5482   1.4603  -3.2072
 E5S  H25  H  HCH3  0   0.191   7.4604  -0.0548  -3.3277
 E5S  H26  H  HCH2  0   0.272  -1.4033  -0.2567  -1.2908
 E5S  H27  H  HCH2  0   0.282   0.1188  -0.4243  -2.1595
 E5S  H28  H  HCR6  0   0.260   1.6402  -2.3943  -1.5550
 E5S  H29  H  HCR6  0   0.241   1.6593  -4.8014  -1.0242
 E5S  H30  H  HCR6  0   0.213  -0.3431  -5.8765  -0.0454
 E5S  H31  H  HCR6  0   0.270  -2.3730  -4.5211   0.3866
 E5S  H32  H  HCR6  0   0.267  -2.3897  -2.1140  -0.1524

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
 E5S  CAA  OAV  single    1.409  0.020  1.409
 E5S  OAV  CBC  single    1.394  0.020  1.394
 E5S  CBC  CBA  single    1.523  0.020  1.523
 E5S  CBC  CAS  single    1.535  0.020  1.535
 E5S  CBA  OAB  single    1.406  0.020  1.406
 E5S  CBA  CAR  single    1.523  0.020  1.523
 E5S  CAS  NBE  single    1.449  0.020  1.449
 E5S  CAR  NBE  single    1.451  0.020  1.451
 E5S  NBE  CAY  single    1.346  0.020  1.346
 E5S  CAY  CAL  aromatic  1.414  0.020  1.414
 E5S  CAY  NAU  aromatic  1.336  0.020  1.336
 E5S  CAL  CAK  aromatic  1.369  0.020  1.369
 E5S  CAG  CAF  aromatic  1.390  0.020  1.390
 E5S  CAG  CAI  aromatic  1.388  0.020  1.388
 E5S  CAF  CAH  aromatic  1.389  0.020  1.389
 E5S  NAU  CAZ  aromatic  1.323  0.020  1.323
 E5S  CAI  CAW  aromatic  1.394  0.020  1.394
 E5S  CAK  CAX  aromatic  1.405  0.020  1.405
 E5S  CAH  CAJ  aromatic  1.391  0.020  1.391
 E5S  CAZ  CAX  aromatic  1.398  0.020  1.398
 E5S  CAZ  CAQ  single    1.508  0.020  1.508
 E5S  CAW  CAJ  aromatic  1.394  0.020  1.394
 E5S  CAW  CAQ  single    1.508  0.020  1.508
 E5S  CAX  CAD  single    1.418  0.020  1.418
 E5S  CAD  CAE  triple    1.212  0.020  1.212
 E5S  CAE  CBF  single    1.463  0.020  1.463
 E5S  CAM  CBB  single    1.531  0.020  1.531
 E5S  CAM  CAO  single    1.549  0.020  1.549
 E5S  CBB  CBF  single    1.538  0.020  1.538
 E5S  CBB  CAN  single    1.532  0.020  1.532
 E5S  CBF  OAC  single    1.415  0.020  1.415
 E5S  CBF  CAT  single    1.578  0.020  1.578
 E5S  CAO  NBD  single    1.462  0.020  1.462
 E5S  CAT  NBD  single    1.445  0.020  1.445
 E5S  CAN  CAP  single    1.544  0.020  1.544
 E5S  NBD  CAP  single    1.459  0.020  1.459
 E5S  CAO  H1   single    0.970  0.020  1.090
 E5S  CAO  H2   single    0.970  0.020  1.090
 E5S  CAM  H3   single    0.970  0.020  1.090
 E5S  CAM  H4   single    0.970  0.020  1.090
 E5S  CBB  H5   single    0.970  0.020  1.090
 E5S  CAN  H6   single    0.970  0.020  1.090
 E5S  CAN  H7   single    0.970  0.020  1.090
 E5S  CAP  H8   single    0.970  0.020  1.090
 E5S  CAP  H9   single    0.970  0.020  1.090
 E5S  CAT  H11  single    0.970  0.020  1.090
 E5S  CAT  H12  single    0.970  0.020  1.090
 E5S  OAC  H13  single    0.850  0.020  0.980
 E5S  CAK  H14  single    0.930  0.020  1.080
 E5S  CAL  H15  single    0.930  0.020  1.080
 E5S  CAS  H16  single    0.970  0.020  1.090
 E5S  CAS  H17  single    0.970  0.020  1.090
 E5S  CAR  H18  single    0.970  0.020  1.090
 E5S  CAR  H19  single    0.970  0.020  1.090
 E5S  CBA  H20  single    0.970  0.020  1.090
 E5S  OAB  H21  single    0.850  0.020  0.980
 E5S  CBC  H22  single    0.970  0.020  1.090
 E5S  CAA  H23  single    0.970  0.020  1.090
 E5S  CAA  H24  single    0.970  0.020  1.090
 E5S  CAA  H25  single    0.970  0.020  1.090
 E5S  CAQ  H26  single    0.970  0.020  1.090
 E5S  CAQ  H27  single    0.970  0.020  1.090
 E5S  CAI  H28  single    0.930  0.020  1.080
 E5S  CAG  H29  single    0.930  0.020  1.080
 E5S  CAF  H30  single    0.930  0.020  1.080
 E5S  CAH  H31  single    0.930  0.020  1.080
 E5S  CAJ  H32  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
 E5S  H2   CAO  H1   106.90  3.000
 E5S  H2   CAO  NBD  108.19  3.000
 E5S  H1   CAO  NBD  108.47  3.000
 E5S  H2   CAO  CAM  110.98  3.000
 E5S  H1   CAO  CAM  110.83  3.000
 E5S  NBD  CAO  CAM  111.31  3.000
 E5S  H4   CAM  H3   106.76  3.000
 E5S  H4   CAM  CBB  110.64  3.000
 E5S  H3   CAM  CBB  109.28  3.000
 E5S  H4   CAM  CAO  111.09  3.000
 E5S  H3   CAM  CAO  111.17  3.000
 E5S  CBB  CAM  CAO  107.92  3.000
 E5S  H5   CBB  CBF  109.19  3.000
 E5S  H5   CBB  CAN  110.52  3.000
 E5S  CBF  CBB  CAN  109.64  3.000
 E5S  H5   CBB  CAM  110.47  3.000
 E5S  CAN  CBB  CAM  108.08  3.000
 E5S  CBF  CBB  CAM  108.91  3.000
 E5S  H7   CAN  H6   106.61  3.000
 E5S  H7   CAN  CAP  111.39  3.000
 E5S  H6   CAN  CAP  110.87  3.000
 E5S  H7   CAN  CBB  111.75  3.000
 E5S  H6   CAN  CBB  107.88  3.000
 E5S  CAP  CAN  CBB  108.30  3.000
 E5S  H9   CAP  H8   106.90  3.000
 E5S  H9   CAP  NBD  108.03  3.000
 E5S  H8   CAP  NBD  108.58  3.000
 E5S  H9   CAP  CAN  111.12  3.000
 E5S  H8   CAP  CAN  110.96  3.000
 E5S  NBD  CAP  CAN  111.10  3.000
 E5S  CAT  NBD  CAP  109.84  3.000
 E5S  CAP  NBD  CAO  109.85  3.000
 E5S  CAT  NBD  CAO  109.23  3.000
 E5S  H12  CAT  H11  107.19  3.000
 E5S  H12  CAT  CBF  108.51  3.000
 E5S  H11  CAT  CBF  110.91  3.000
 E5S  H12  CAT  NBD  109.37  3.000
 E5S  H11  CAT  NBD  108.45  3.000
 E5S  CBF  CAT  NBD  112.27  3.000
 E5S  CAE  CBF  OAC  110.85  3.000
 E5S  OAC  CBF  CAT  110.07  3.000
 E5S  CAE  CBF  CAT  109.37  3.000
 E5S  CAT  CBF  CBB  105.99  3.000
 E5S  OAC  CBF  CBB  108.88  3.000
 E5S  CAE  CBF  CBB  111.55  3.000
 E5S  H13  OAC  CBF  108.56  3.000
 E5S  CAD  CAE  CBF  180.00  3.000
 E5S  CAX  CAD  CAE  180.00  3.000
 E5S  CAZ  CAX  CAK  116.65  3.000
 E5S  CAZ  CAX  CAD  122.53  3.000
 E5S  CAK  CAX  CAD  120.75  3.000
 E5S  H14  CAK  CAL  119.57  3.000
 E5S  H14  CAK  CAX  119.35  3.000
 E5S  CAL  CAK  CAX  121.08  3.000
 E5S  H15  CAL  CAY  122.09  3.000
 E5S  H15  CAL  CAK  120.06  3.000
 E5S  CAY  CAL  CAK  117.85  3.000
 E5S  NAU  CAY  NBE  116.79  3.000
 E5S  NAU  CAY  CAL  121.26  3.000
 E5S  NBE  CAY  CAL  121.95  3.000
 E5S  CAR  NBE  CAS  112.85  3.000
 E5S  CAR  NBE  CAY  124.06  3.000
 E5S  CAS  NBE  CAY  123.01  3.000
 E5S  H17  CAS  H16  107.63  3.000
 E5S  H17  CAS  CBC  112.25  3.000
 E5S  H16  CAS  CBC  111.63  3.000
 E5S  H17  CAS  NBE  111.13  3.000
 E5S  H16  CAS  NBE  112.26  3.000
 E5S  CBC  CAS  NBE  101.97  3.000
 E5S  H19  CAR  H18  107.30  3.000
 E5S  H19  CAR  CBA  111.68  3.000
 E5S  H18  CAR  CBA  110.55  3.000
 E5S  H19  CAR  NBE  112.27  3.000
 E5S  H18  CAR  NBE  111.66  3.000
 E5S  CBA  CAR  NBE  103.44  3.000
 E5S  H20  CBA  CBC  112.12  3.000
 E5S  H20  CBA  OAB  111.74  3.000
 E5S  CBC  CBA  OAB  108.06  3.000
 E5S  H20  CBA  CAR  110.91  3.000
 E5S  OAB  CBA  CAR  112.46  3.000
 E5S  CBC  CBA  CAR  101.07  3.000
 E5S  H21  OAB  CBA  108.04  3.000
 E5S  H22  CBC  OAV  110.51  3.000
 E5S  H22  CBC  CBA  107.21  3.000
 E5S  OAV  CBC  CBA  111.72  3.000
 E5S  H22  CBC  CAS  107.93  3.000
 E5S  CBA  CBC  CAS  103.43  3.000
 E5S  OAV  CBC  CAS  115.53  3.000
 E5S  CAA  OAV  CBC  113.23  3.000
 E5S  H25  CAA  H24  108.37  3.000
 E5S  H25  CAA  H23  108.15  3.000
 E5S  H24  CAA  H23  107.94  3.000
 E5S  H25  CAA  OAV  107.85  3.000
 E5S  H24  CAA  OAV  111.85  3.000
 E5S  H23  CAA  OAV  112.55  3.000
 E5S  CAZ  NAU  CAY  120.41  3.000
 E5S  CAQ  CAZ  NAU  115.65  3.000
 E5S  CAQ  CAZ  CAX  121.57  3.000
 E5S  NAU  CAZ  CAX  122.74  3.000
 E5S  H27  CAQ  H26  107.61  3.000
 E5S  H27  CAQ  CAW  110.28  3.000
 E5S  H26  CAQ  CAW  109.41  3.000
 E5S  H27  CAQ  CAZ  108.34  3.000
 E5S  H26  CAQ  CAZ  110.73  3.000
 E5S  CAW  CAQ  CAZ  110.42  3.000
 E5S  CAJ  CAW  CAI  118.65  3.000
 E5S  CAJ  CAW  CAQ  120.94  3.000
 E5S  CAI  CAW  CAQ  120.39  3.000
 E5S  H28  CAI  CAG  119.85  3.000
 E5S  H28  CAI  CAW  119.46  3.000
 E5S  CAG  CAI  CAW  120.69  3.000
 E5S  H29  CAG  CAF  119.93  3.000
 E5S  H29  CAG  CAI  119.78  3.000
 E5S  CAF  CAG  CAI  120.28  3.000
 E5S  H30  CAF  CAH  120.30  3.000
 E5S  H30  CAF  CAG  120.19  3.000
 E5S  CAH  CAF  CAG  119.51  3.000
 E5S  H31  CAH  CAJ  119.74  3.000
 E5S  H31  CAH  CAF  120.17  3.000
 E5S  CAJ  CAH  CAF  120.09  3.000
 E5S  H32  CAJ  CAH  119.81  3.000
 E5S  H32  CAJ  CAW  119.42  3.000
 E5S  CAH  CAJ  CAW  120.77  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
 E5S  CONST_01  CAY  CAL  CAK  CAX     0.00   0.0  0
 E5S  CONST_02  CAY  NAU  CAZ  CAX     0.00   0.0  0
 E5S  CONST_03  NAU  CAY  CAL  CAK     0.00   0.0  0
 E5S  CONST_04  NAU  CAZ  CAX  CAK     0.00   0.0  0
 E5S  CONST_05  CAZ  NAU  CAY  CAL     0.00   0.0  0
 E5S  CONST_06  CAZ  CAX  CAK  CAL     0.00   0.0  0
 E5S  CONST_07  CAF  CAG  CAI  CAW     0.00   0.0  0
 E5S  CONST_08  CAF  CAH  CAJ  CAW     0.00   0.0  0
 E5S  CONST_09  CAH  CAF  CAG  CAI     0.00   0.0  0
 E5S  CONST_10  CAH  CAJ  CAW  CAI     0.00   0.0  0
 E5S  CONST_11  CAJ  CAH  CAF  CAG     0.00   0.0  0
 E5S  CONST_12  CAJ  CAW  CAI  CAG     0.00   0.0  0
 E5S  CONST_13  NBE  CAY  CAL  CAK   180.00   0.0  0
 E5S  CONST_14  CAZ  NAU  CAY  NBE   180.00   0.0  0
 E5S  CONST_15  CAL  CAK  CAX  CAD   180.00   0.0  0
 E5S  CONST_16  NAU  CAZ  CAX  CAD   180.00   0.0  0
 E5S  CONST_17  CAQ  CAZ  CAX  CAK   180.00   0.0  0
 E5S  CONST_18  CAQ  CAZ  NAU  CAY   180.00   0.0  0
 E5S  CONST_19  CAG  CAI  CAW  CAQ   180.00   0.0  0
 E5S  CONST_20  CAH  CAJ  CAW  CAQ   180.00   0.0  0
 E5S  CONST_21  H15  CAL  CAK  CAX   180.00   0.0  0
 E5S  CONST_22  H14  CAK  CAL  CAY   180.00   0.0  0
 E5S  CONST_23  H29  CAG  CAI  CAW   180.00   0.0  0
 E5S  CONST_24  H31  CAH  CAJ  CAW   180.00   0.0  0
 E5S  CONST_25  H30  CAF  CAG  CAI   180.00   0.0  0
 E5S  CONST_26  H32  CAJ  CAW  CAI   180.00   0.0  0
 E5S  CONST_27  H28  CAI  CAG  CAF   180.00   0.0  0
 E5S  Var_01    CBF  CAT  NBD  CAO   -64.53  30.0  3
 E5S  Var_02    CAN  CAP  NBD  CAO    55.25  30.0  1
 E5S  Var_03    CAT  NBD  CAO  CAM    56.43  30.0  1
 E5S  Var_04    NBD  CAO  CAM  CBB     6.64  30.0  1
 E5S  Var_05    NBD  CAP  CAN  CBB     7.97  30.0  1
 E5S  Var_06    CAS  NBE  CAY  CAL  -175.18  30.0  2
 E5S  Var_07    CBC  CAS  NBE  CAY   166.02  30.0  1
 E5S  Var_08    CBA  CAR  NBE  CAY   168.14  30.0  1
 E5S  Var_09    CAW  CAQ  CAZ  CAX   -92.37  30.0  2
 E5S  Var_10    CAI  CAW  CAQ  CAZ   -77.25  30.0  3
 E5S  Var_11    H23  CAA  OAV  CBC   -66.57  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
 E5S  chir_01  CBB  CAM  CBF  CAN  negativ
 E5S  chir_02  CBF  CAT  CBB  CAE  negativ
 E5S  chir_03  CBA  CBC  OAB  CAR  positiv
 E5S  chir_04  CBC  OAV  CBA  CAS  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
 E5S  plan-1  CAE  0.020
 E5S  plan-1  CAD  0.020
 E5S  plan-1  CAX  0.020
 E5S  plan-1  CAK  0.020
 E5S  plan-1  CAL  0.020
 E5S  plan-1  CAY  0.020
 E5S  plan-1  NBE  0.020
 E5S  plan-1  NAU  0.020
 E5S  plan-1  CAZ  0.020
 E5S  plan-1  CAQ  0.020
 E5S  plan-1  H14  0.020
 E5S  plan-1  H15  0.020
 E5S  plan-2  CAQ  0.020
 E5S  plan-2  CAW  0.020
 E5S  plan-2  CAI  0.020
 E5S  plan-2  CAG  0.020
 E5S  plan-2  CAF  0.020
 E5S  plan-2  CAH  0.020
 E5S  plan-2  CAJ  0.020
 E5S  plan-2  H28  0.020
 E5S  plan-2  H29  0.020
 E5S  plan-2  H30  0.020
 E5S  plan-2  H31  0.020
 E5S  plan-2  H32  0.020

