# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Mon Apr  6 16:07:10 2020
#   Inital geometry file: a 148 line input string
#   Ligand name: 2-{2-cyano-5-[(4-{[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]amino}piperidin-1-yl)methyl]-1H-indol-1-yl}acetamide
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: NC(=O)Cn1c(cc2cc(CN3CCC(CC3)Nc4ncnc5sc(CC(F)(F)F)cc45)ccc12)C#N
#
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
 58R  58R  2-{2-cyano-5-[(4-{[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]amino}piperidin-1-yl)methyl]-1H-indol-1-yl}acetamide  ligand  61  37  .  2022-07-23  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_58R
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
 58R  C4   C  CR56  0  -0.027  -6.0814  -1.3230   0.0586
 58R  C5   C  CR56  0   0.030  -4.8553  -0.6880   0.2158
 58R  C6   C  CR6   0   0.539  -3.7363  -1.3872  -0.3090
 58R  N1   N  N     0  -0.475  -3.9239  -2.5646  -0.9055
 58R  N3   N  N     0  -0.440  -6.2734  -2.4977  -0.5423
 58R  FAD  F  F     0  -0.308  -8.6578   2.4240   0.7078
 58R  CBK  C  CT    0   0.988  -7.5197   2.9942   1.1326
 58R  FAE  F  F     0  -0.301  -6.8522   3.3844   0.0402
 58R  FAF  F  F     0  -0.305  -7.8634   4.1011   1.8024
 58R  CBA  C  CR5   0  -0.166  -6.2411   0.8506   1.2489
 58R  SAX  S  S2    0   0.235  -7.3611  -0.3881   0.7519
 58R  CAM  C  CR15  0  -0.237  -4.9661   0.5606   0.8977
 58R  C2   C  CR16  0   0.044  -5.1601  -3.0424  -0.9920
 58R  NAW  N  NH1   0  -0.669  -2.5002  -0.8832  -0.2297
 58R  CBH  C  CH1   0  -0.073  -1.2937  -1.5990  -0.6020
 58R  CAO  C  CH2   0  -0.449  -0.1857  -0.6026  -0.9138
 58R  CAQ  C  CH2   0  -0.280   1.1234  -1.3195  -1.2026
 58R  CAN  C  CH2   0  -0.435  -0.8408  -2.5598   0.4945
 58R  CAP  C  CH2   0  -0.284   0.4951  -3.1940   0.1437
 58R  NBI  N  NT    0  -0.417   1.5030  -2.1788  -0.0974
 58R  CAS  C  CH2   0  -0.319   2.8171  -2.7601  -0.2779
 58R  CAZ  C  CR6   0   0.071   3.9155  -1.7294  -0.2365
 58R  CAK  C  CR16  0  -0.402   4.9348  -1.7445  -1.1618
 58R  CAI  C  CR16  0  -0.283   3.9140  -0.7569   0.7899
 58R  CAJ  C  CR16  0  -0.298   4.9025   0.1930   0.9066
 58R  CBG  C  CR56  0   0.372   5.9339   0.1655  -0.0364
 58R  CBD  C  CR56  0   0.081   5.9673  -0.7985  -1.0647
 58R  CAL  C  CR15  0  -0.382   7.1407  -0.5539  -1.8244
 58R  CBB  C  CR5   0   0.328   7.7560   0.5222  -1.2411
 58R  CAG  C  CSP   0   0.010   8.9700   1.1364  -1.6168
 58R  NAA  N  NS    0  -0.237   9.9641   1.6313  -1.9289
 58R  N    N  NR5   0  -0.560   7.0178   0.9808  -0.1745
 58R  CA   C  CH2   0  -0.479   7.4171   2.0064   0.7424
 58R  C    C  C     0   0.515   8.2997   1.4496   1.8578
 58R  O    O  O     0  -0.468   8.8278   0.3566   1.7586
 58R  NAB  N  NH2   0  -0.797   8.4459   2.2748   2.8980
 58R  H1   H  HCH2  0   0.314  -5.8367   2.5994   2.3637
 58R  H2   H  HCH2  0   0.315  -7.3085   1.7800   2.8619
 58R  H3   H  HCR5  0   0.277  -4.1393   1.2188   1.1291
 58R  H4   H  HCR6  0   0.256  -5.2611  -4.0003  -1.4914
 58R  H5   H  HNH1  0   0.402  -2.3725  -0.0480   0.3201
 58R  H6   H  HCH1  0   0.246  -1.5154  -2.1732  -1.5049
 58R  H7   H  HCH2  0   0.247  -0.4602   0.0135  -1.7724
 58R  H8   H  HCH2  0   0.227  -0.0411   0.0694  -0.0609
 58R  H9   H  HCH2  0   0.194   1.0362  -1.8919  -2.1439
 58R  H10  H  HCH2  0   0.247   1.9062  -0.5757  -1.3615
 58R  H11  H  HCH2  0   0.222  -0.7492  -2.0127   1.4376
 58R  H12  H  HCH2  0   0.242  -1.5901  -3.3408   0.6392
 58R  H13  H  HCH2  0   0.240   0.8247  -3.8262   0.9712
 58R  H14  H  HCH2  0   0.191   0.3705  -3.8587  -0.7299
 58R  H16  H  HCH2  0   0.249   2.9741  -3.4767   0.5348
 58R  H17  H  HCH2  0   0.212   2.8930  -3.3399  -1.2132
 58R  H18  H  HCR6  0   0.252   4.9455  -2.4783  -1.9590
 58R  H19  H  HCR6  0   0.251   3.0964  -0.7581   1.4990
 58R  H20  H  HCR6  0   0.270   4.8707   0.9240   1.7041
 58R  H21  H  HCR5  0   0.275   7.4960  -1.0916  -2.6887
 58R  H22  H  HCH2  0   0.324   7.9711   2.7815   0.2075
 58R  H23  H  HCH2  0   0.313   6.5295   2.4952   1.1446
 58R  H24  H  HNH2  0   0.415   7.9774   3.1637   2.9436
 58R  H25  H  HNH2  0   0.409   9.0422   2.0255   3.6704
 58R  CAT  C  CH2   0  -0.715  -6.7073   2.0566   1.9920

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
 58R  CAP  CAN  single    1.520  0.020  1.520
 58R  CAP  NBI  single    1.451  0.020  1.451
 58R  CAN  CBH  single    1.527  0.020  1.527
 58R  CAS  NBI  single    1.448  0.020  1.448
 58R  CAS  CAZ  single    1.507  0.020  1.507
 58R  NBI  CAQ  single    1.450  0.020  1.450
 58R  FAF  CBK  single    1.339  0.020  1.339
 58R  CAZ  CAI  aromatic  1.414  0.020  1.414
 58R  CAZ  CAK  aromatic  1.377  0.020  1.377
 58R  CBH  NAW  single    1.451  0.020  1.451
 58R  CBH  CAO  single    1.522  0.020  1.522
 58R  CAI  CAJ  aromatic  1.376  0.020  1.376
 58R  N1   C2   aromatic  1.328  0.020  1.328
 58R  N1   C6   aromatic  1.333  0.020  1.333
 58R  FAE  CBK  single    1.338  0.020  1.338
 58R  C2   N3   aromatic  1.319  0.020  1.319
 58R  NAW  C6   single    1.337  0.020  1.337
 58R  CAK  CBD  aromatic  1.404  0.020  1.404
 58R  C6   C5   aromatic  1.420  0.020  1.420
 58R  CBK  FAD  single    1.342  0.020  1.342
 58R  CBK  CAT  single    1.509  0.020  1.509
 58R  CAQ  CAO  single    1.520  0.020  1.520
 58R  N3   C4   aromatic  1.333  0.020  1.333
 58R  CAJ  CBG  aromatic  1.398  0.020  1.398
 58R  C5   C4   aromatic  1.390  0.020  1.390
 58R  C5   CAM  aromatic  1.427  0.020  1.427
 58R  O    C    double    1.218  0.020  1.218
 58R  C4   SAX  aromatic  1.730  0.020  1.730
 58R  CAM  CBA  aromatic  1.354  0.020  1.354
 58R  CBD  CBG  aromatic  1.410  0.020  1.410
 58R  CBD  CAL  aromatic  1.419  0.020  1.419
 58R  CBG  N    aromatic  1.363  0.020  1.363
 58R  NAB  C    single    1.336  0.020  1.336
 58R  C    CA   single    1.528  0.020  1.528
 58R  CBA  SAX  aromatic  1.742  0.020  1.742
 58R  CBA  CAT  single    1.491  0.020  1.491
 58R  CAL  CBB  aromatic  1.370  0.020  1.370
 58R  N    CBB  aromatic  1.376  0.020  1.376
 58R  N    CA   single    1.432  0.020  1.432
 58R  CBB  CAG  single    1.411  0.020  1.411
 58R  CAG  NAA  triple    1.153  0.020  1.153
 58R  CAT  H1   single    0.970  0.020  1.090
 58R  CAT  H2   single    0.970  0.020  1.090
 58R  CAM  H3   single    0.930  0.020  1.080
 58R  C2   H4   single    0.930  0.020  1.080
 58R  NAW  H5   single    0.860  0.020  1.020
 58R  CBH  H6   single    0.970  0.020  1.090
 58R  CAO  H7   single    0.970  0.020  1.090
 58R  CAO  H8   single    0.970  0.020  1.090
 58R  CAQ  H9   single    0.970  0.020  1.090
 58R  CAQ  H10  single    0.970  0.020  1.090
 58R  CAN  H11  single    0.970  0.020  1.090
 58R  CAN  H12  single    0.970  0.020  1.090
 58R  CAP  H13  single    0.970  0.020  1.090
 58R  CAP  H14  single    0.970  0.020  1.090
 58R  CAS  H16  single    0.970  0.020  1.090
 58R  CAS  H17  single    0.970  0.020  1.090
 58R  CAK  H18  single    0.930  0.020  1.080
 58R  CAI  H19  single    0.930  0.020  1.080
 58R  CAJ  H20  single    0.930  0.020  1.080
 58R  CAL  H21  single    0.930  0.020  1.080
 58R  CA   H22  single    0.970  0.020  1.090
 58R  CA   H23  single    0.970  0.020  1.090
 58R  NAB  H24  single    0.860  0.020  1.020
 58R  NAB  H25  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
 58R  SAX  C4   N3   123.38  3.000
 58R  SAX  C4   C5   111.12  3.000
 58R  N3   C4   C5   125.50  3.000
 58R  CAM  C5   C6   131.96  3.000
 58R  CAM  C5   C4   112.67  3.000
 58R  C6   C5   C4   115.37  3.000
 58R  NAW  C6   N1   119.31  3.000
 58R  NAW  C6   C5   121.39  3.000
 58R  N1   C6   C5   119.29  3.000
 58R  C2   N1   C6   118.55  3.000
 58R  C2   N3   C4   113.33  3.000
 58R  CAT  CBK  FAF  111.53  3.000
 58R  CAT  CBK  FAE  112.18  3.000
 58R  FAF  CBK  FAE  107.18  3.000
 58R  CAT  CBK  FAD  111.89  3.000
 58R  FAE  CBK  FAD  106.76  3.000
 58R  FAF  CBK  FAD  106.98  3.000
 58R  CAM  CBA  SAX  112.27  3.000
 58R  SAX  CBA  CAT  121.07  3.000
 58R  CAM  CBA  CAT  126.65  3.000
 58R  CBA  SAX  C4    91.32  3.000
 58R  H3   CAM  CBA  122.27  3.000
 58R  H3   CAM  C5   125.12  3.000
 58R  CBA  CAM  C5   112.61  3.000
 58R  H4   C2   N3   116.31  3.000
 58R  H4   C2   N1   115.74  3.000
 58R  N3   C2   N1   127.95  3.000
 58R  H5   NAW  CBH  116.31  3.000
 58R  H5   NAW  C6   117.50  3.000
 58R  CBH  NAW  C6   124.56  3.000
 58R  H6   CBH  CAN  108.84  3.000
 58R  H6   CBH  CAO  108.81  3.000
 58R  CAN  CBH  CAO  110.07  3.000
 58R  H6   CBH  NAW  107.60  3.000
 58R  CAO  CBH  NAW  109.55  3.000
 58R  CAN  CBH  NAW  111.88  3.000
 58R  H8   CAO  H7   107.42  3.000
 58R  H8   CAO  CAQ  108.87  3.000
 58R  H7   CAO  CAQ  109.46  3.000
 58R  H8   CAO  CBH  109.77  3.000
 58R  H7   CAO  CBH  110.33  3.000
 58R  CAQ  CAO  CBH  110.91  3.000
 58R  H10  CAQ  H9   106.59  3.000
 58R  H10  CAQ  NBI  109.08  3.000
 58R  H9   CAQ  NBI  111.27  3.000
 58R  H10  CAQ  CAO  108.90  3.000
 58R  H9   CAQ  CAO  109.77  3.000
 58R  NBI  CAQ  CAO  111.10  3.000
 58R  H12  CAN  H11  107.51  3.000
 58R  H12  CAN  CAP  109.59  3.000
 58R  H11  CAN  CAP  109.51  3.000
 58R  H12  CAN  CBH  109.98  3.000
 58R  H11  CAN  CBH  109.22  3.000
 58R  CAP  CAN  CBH  110.95  3.000
 58R  H14  CAP  H13  106.55  3.000
 58R  H14  CAP  NBI  111.59  3.000
 58R  H13  CAP  NBI  108.75  3.000
 58R  H14  CAP  CAN  109.54  3.000
 58R  H13  CAP  CAN  109.38  3.000
 58R  NBI  CAP  CAN  110.92  3.000
 58R  CAS  NBI  CAP  111.73  3.000
 58R  CAS  NBI  CAQ  112.35  3.000
 58R  CAP  NBI  CAQ  111.06  3.000
 58R  H17  CAS  H16  105.99  3.000
 58R  H17  CAS  CAZ  109.43  3.000
 58R  H16  CAS  CAZ  108.83  3.000
 58R  H17  CAS  NBI  112.28  3.000
 58R  H16  CAS  NBI  107.48  3.000
 58R  CAZ  CAS  NBI  112.55  3.000
 58R  CAI  CAZ  CAK  119.74  3.000
 58R  CAK  CAZ  CAS  120.92  3.000
 58R  CAI  CAZ  CAS  119.32  3.000
 58R  H18  CAK  CBD  120.00  3.000
 58R  H18  CAK  CAZ  120.61  3.000
 58R  CBD  CAK  CAZ  119.39  3.000
 58R  H19  CAI  CAJ  119.21  3.000
 58R  H19  CAI  CAZ  118.40  3.000
 58R  CAJ  CAI  CAZ  122.39  3.000
 58R  H20  CAJ  CBG  122.15  3.000
 58R  H20  CAJ  CAI  120.51  3.000
 58R  CBG  CAJ  CAI  117.34  3.000
 58R  N    CBG  CBD  108.43  3.000
 58R  N    CBG  CAJ  130.03  3.000
 58R  CBD  CBG  CAJ  121.54  3.000
 58R  CAL  CBD  CBG  106.99  3.000
 58R  CAL  CBD  CAK  133.43  3.000
 58R  CBG  CBD  CAK  119.59  3.000
 58R  H21  CAL  CBB  125.80  3.000
 58R  H21  CAL  CBD  128.00  3.000
 58R  CBB  CAL  CBD  106.20  3.000
 58R  N    CBB  CAG  121.52  3.000
 58R  CAG  CBB  CAL  127.94  3.000
 58R  N    CBB  CAL  110.54  3.000
 58R  NAA  CAG  CBB  180.00  3.000
 58R  CA   N    CBB  125.83  3.000
 58R  CA   N    CBG  125.80  3.000
 58R  CBB  N    CBG  107.80  3.000
 58R  H23  CA   H22  105.99  3.000
 58R  H23  CA   C    111.37  3.000
 58R  H22  CA   C    108.85  3.000
 58R  H23  CA   N    109.28  3.000
 58R  H22  CA   N    109.62  3.000
 58R  C    CA   N    111.56  3.000
 58R  NAB  C    O    124.78  3.000
 58R  NAB  C    CA   113.99  3.000
 58R  O    C    CA   121.21  3.000
 58R  H25  NAB  H24  117.37  3.000
 58R  H25  NAB  C    120.60  3.000
 58R  H24  NAB  C    122.03  3.000
 58R  H2   CAT  H1   107.07  3.000
 58R  H2   CAT  CBA  111.34  3.000
 58R  H1   CAT  CBA  108.82  3.000
 58R  H2   CAT  CBK  108.32  3.000
 58R  H1   CAT  CBK  108.33  3.000
 58R  CBA  CAT  CBK  112.77  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
 58R  CONST_01  N1   C2   N3   C4     0.00   0.0  0
 58R  CONST_02  N1   C6   C5   C4     0.00   0.0  0
 58R  CONST_03  CBA  CAM  C5   C4     0.00   0.0  0
 58R  CONST_04  CAM  CBA  SAX  C4     0.00   0.0  0
 58R  CONST_05  C2   N1   C6   C5     0.00   0.0  0
 58R  CONST_06  C2   N3   C4   C5     0.00   0.0  0
 58R  CONST_07  CBA  SAX  C4   C5     0.00   0.0  0
 58R  CONST_08  SAX  CBA  CAM  C5     0.00   0.0  0
 58R  CONST_09  N3   C2   N1   C6     0.00   0.0  0
 58R  CONST_10  N3   C4   C5   C6     0.00   0.0  0
 58R  CONST_11  SAX  C4   C5   C6   180.00   0.0  0
 58R  CONST_12  CBA  CAM  C5   C6   180.00   0.0  0
 58R  CONST_13  CAM  C5   C6   N1   180.00   0.0  0
 58R  CONST_14  CAM  C5   C4   N3   180.00   0.0  0
 58R  CONST_15  CBA  SAX  C4   N3   180.00   0.0  0
 58R  CONST_16  C2   N3   C4   SAX  180.00   0.0  0
 58R  CONST_17  CAM  C5   C4   SAX    0.00   0.0  0
 58R  CONST_18  CBG  CAJ  CAI  CAZ    0.00   0.0  0
 58R  CONST_19  CBG  CBD  CAK  CAZ    0.00   0.0  0
 58R  CONST_20  CAL  CBD  CAK  CAZ  180.00   0.0  0
 58R  CONST_21  CAJ  CAI  CAZ  CAK    0.00   0.0  0
 58R  CONST_22  CAJ  CBG  CBD  CAK    0.00   0.0  0
 58R  CONST_23  N    CBG  CBD  CAK  180.00   0.0  0
 58R  CONST_24  CBB  CAL  CBD  CAK  180.00   0.0  0
 58R  CONST_25  CBD  CAK  CAZ  CAI    0.00   0.0  0
 58R  CONST_26  CBD  CBG  CAJ  CAI    0.00   0.0  0
 58R  CONST_27  N    CBG  CAJ  CAI  180.00   0.0  0
 58R  CONST_28  CAL  CBD  CBG  CAJ  180.00   0.0  0
 58R  CONST_29  CBB  N    CBG  CAJ  180.00   0.0  0
 58R  CONST_30  CBB  CAL  CBD  CBG    0.00   0.0  0
 58R  CONST_31  CAL  CBB  N    CBG    0.00   0.0  0
 58R  CONST_32  CBB  N    CBG  CBD    0.00   0.0  0
 58R  CONST_33  N    CBB  CAL  CBD    0.00   0.0  0
 58R  CONST_34  N    CBG  CBD  CAL    0.00   0.0  0
 58R  CONST_35  NAW  C6   C5   C4   180.00   0.0  0
 58R  CONST_36  CAT  CBA  SAX  C4   180.00   0.0  0
 58R  CONST_37  CAT  CBA  CAM  C5   180.00   0.0  0
 58R  CONST_38  NAW  C6   C5   CAM    0.00   0.0  0
 58R  CONST_39  NAW  C6   N1   C2   180.00   0.0  0
 58R  CONST_40  CAJ  CAI  CAZ  CAS  180.00   0.0  0
 58R  CONST_41  CBD  CAK  CAZ  CAS  180.00   0.0  0
 58R  CONST_42  CA   N    CBG  CAJ    0.00   0.0  0
 58R  CONST_43  CAG  CBB  N    CBG  180.00   0.0  0
 58R  CONST_44  CA   N    CBG  CBD  180.00   0.0  0
 58R  CONST_45  CAG  CBB  CAL  CBD  180.00   0.0  0
 58R  CONST_46  CA   N    CBB  CAL  180.00   0.0  0
 58R  CONST_47  CBH  NAW  C6   C5   180.00   0.0  0
 58R  CONST_48  CBH  NAW  C6   N1     0.00   0.0  0
 58R  CONST_49  H4   C2   N3   C4   180.00   0.0  0
 58R  CONST_50  H3   CAM  C5   C4   180.00   0.0  0
 58R  CONST_51  H20  CAJ  CAI  CAZ  180.00   0.0  0
 58R  CONST_52  H19  CAI  CAZ  CAK  180.00   0.0  0
 58R  CONST_53  H21  CAL  CBD  CAK    0.00   0.0  0
 58R  CONST_54  H18  CAK  CAZ  CAI  180.00   0.0  0
 58R  CONST_55  H5   NAW  C6   C5     0.00   0.0  0
 58R  CONST_56  H24  NAB  C    CA     0.00   0.0  0
 58R  CONST_57  H25  NAB  C    CA   180.00   0.0  0
 58R  Var_01    NBI  CAP  CAN  CBH   56.51  30.0  1
 58R  Var_02    NBI  CAQ  CAO  CBH  -56.44  30.0  1
 58R  Var_03    CAP  NBI  CAQ  CAO   60.47  30.0  1
 58R  Var_04    CAN  CAP  NBI  CAQ  -60.47  30.0  1
 58R  Var_05    CAZ  CAS  NBI  CAQ   66.59  30.0  2
 58R  Var_06    CAI  CAZ  CAS  NBI   46.41  30.0  2
 58R  Var_07    CAM  CBA  CAT  CBK  110.69  30.0  1
 58R  Var_08    C    CA   N    CBG   86.39  30.0  2
 58R  Var_09    CBA  CAT  CBK  FAD   63.59  30.0  3
 58R  Var_10    O    C    CA   N     16.10  30.0  1

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
 58R  chir_01  CBH  CAN  NAW  CAO  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
 58R  plan-1  C4   0.020
 58R  plan-1  C5   0.020
 58R  plan-1  C6   0.020
 58R  plan-1  N1   0.020
 58R  plan-1  N3   0.020
 58R  plan-1  CBA  0.020
 58R  plan-1  SAX  0.020
 58R  plan-1  CAM  0.020
 58R  plan-1  C2   0.020
 58R  plan-1  NAW  0.020
 58R  plan-1  H3   0.020
 58R  plan-1  H4   0.020
 58R  plan-1  CAT  0.020
 58R  plan-2  CAS  0.020
 58R  plan-2  CAZ  0.020
 58R  plan-2  CAK  0.020
 58R  plan-2  CAI  0.020
 58R  plan-2  CAJ  0.020
 58R  plan-2  CBG  0.020
 58R  plan-2  CBD  0.020
 58R  plan-2  CAL  0.020
 58R  plan-2  CBB  0.020
 58R  plan-2  CAG  0.020
 58R  plan-2  NAA  0.020
 58R  plan-2  N    0.020
 58R  plan-2  CA   0.020
 58R  plan-2  H18  0.020
 58R  plan-2  H19  0.020
 58R  plan-2  H20  0.020
 58R  plan-2  H21  0.020
 58R  plan-3  C6   0.020
 58R  plan-3  NAW  0.020
 58R  plan-3  CBH  0.020
 58R  plan-3  H5   0.020
 58R  plan-4  CA   0.020
 58R  plan-4  C    0.020
 58R  plan-4  O    0.020
 58R  plan-4  NAB  0.020
 58R  plan-4  H24  0.020
 58R  plan-4  H25  0.020

