# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Thu Mar 10 20:26:58 2022
#   Inital geometry file: a 134 line input string
#   Ligand name: 1-[5-[6-fluoranyl-8-(methylamino)-4-[3-(trifluoromethyl)pyrazol-1-yl]-9~{H}-pyrido[2,3-b]indol-3-yl]pyrimidin-2-yl]cyclopropane-1-carboxylic acid
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CNc1cc(F)cc2c1[nH]c3ncc(c4cnc(nc4)C5(CC5)C(O)=O)c(n6ccc(n6)C(F)(F)F)c23
#
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
 EZ6  EZ6  '1-[5-[6-fluoranyl-8-(methylamino)-4-[3-(trifluoromethyl)pyrazol-1-yl]-9~{H}-pyrido[2,3-b]indol-3-yl]pyrimidin-2-yl]cyclopropane-1-carboxylic acid'  ligand  53  37  .  2022-08-10  2022-08-10
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as OK
;

data_comp_EZ6
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
 EZ6  C01  C  CH3    0  -0.539  19.8040  64.1542  46.3388
 EZ6  N02  N  NH1    0  -0.680  20.0876  63.4937  45.0886
 EZ6  C03  C  CR6    0   0.360  20.0016  62.1314  44.9826
 EZ6  C04  C  CR16   0  -0.549  19.4937  61.3201  45.9929
 EZ6  C05  C  CR6    0   0.566  19.4000  59.9409  45.8134
 EZ6  C06  C  CR16   0  -0.590  19.8015  59.2791  44.6830
 EZ6  C07  C  CR56   0   0.046  20.3202  60.0799  43.6553
 EZ6  C08  C  CR56   0   0.299  20.3921  61.4727  43.8002
 EZ6  N09  N  NR15   0  -0.762  20.8919  62.0324  42.6423
 EZ6  C10  C  CR56   0   0.468  21.1407  61.0473  41.7454
 EZ6  C11  C  CR56   0  -0.006  20.8243  59.7993  42.3364
 EZ6  C12  C  CR6    0   0.327  21.0431  58.6789  41.5505
 EZ6  C13  C  CR6    0  -0.043  21.5296  58.8379  40.2532
 EZ6  C14  C  CR16   0  -0.113  21.7624  60.1409  39.7966
 EZ6  N15  N  N      0  -0.416  21.5837  61.2359  40.5160
 EZ6  C16  C  CR6    0  -0.088  21.8127  57.6838  39.3851
 EZ6  C17  C  CR16   0  -0.047  22.7379  56.7036  39.7236
 EZ6  N18  N  N      0  -0.397  22.9534  55.6368  38.9745
 EZ6  C19  C  CR6    0   0.370  22.2544  55.5235  37.8472
 EZ6  N20  N  N      0  -0.399  21.3708  56.4197  37.4189
 EZ6  C21  C  CR16   0  -0.041  21.1567  57.4812  38.1792
 EZ6  C22  C  CT     0  -0.242  22.4972  54.3244  37.0069
 EZ6  C23  C  CH2    0  -0.467  21.3182  53.4818  36.6141
 EZ6  C24  C  CH2    0  -0.466  22.2872  52.9754  37.6289
 EZ6  C25  C  C      0   0.436  23.6290  54.4996  35.9880
 EZ6  O26  O  OC    -1  -0.587  24.1507  55.6313  35.9540
 EZ6  O27  O  O      0  -0.590  23.9145  53.5099  35.2917
 EZ6  N28  N  NR5    0  -0.411  20.7928  57.3796  42.0457
 EZ6  C29  C  CR15   0   0.024  21.4032  56.7768  43.0939
 EZ6  C30  C  CR15   0  -0.500  20.9619  55.4801  43.1103
 EZ6  C31  C  CR5    0   0.023  20.0888  55.4099  42.0129
 EZ6  N32  N  N      0  -0.275  19.9953  56.5571  41.3771
 EZ6  C33  C  CT     0   1.071  19.3151  54.2404  41.5190
 EZ6  F34  F  F      0  -0.302  19.6487  53.1305  42.1812
 EZ6  F35  F  F      0  -0.310  19.5322  54.0177  40.2174
 EZ6  F36  F  F      0  -0.311  17.9962  54.4120  41.6644
 EZ6  F37  F  F      0  -0.326  18.8888  59.2311  46.8370
 EZ6  H1   H  HCH3   0   0.261  19.9801  65.2194  46.2141
 EZ6  H2   H  HCH3   0   0.239  18.7581  64.0211  46.6185
 EZ6  H3   H  HCH3   0   0.225  20.4240  63.7987  47.1692
 EZ6  H4   H  HNH1   0   0.387  20.8237  63.9264  44.5549
 EZ6  H5   H  HCR6   0   0.289  19.1697  61.7429  46.9343
 EZ6  H6   H  HCR6   0   0.268  19.7043  58.2063  44.5993
 EZ6  H7   H  HNR5   0   0.416  20.9615  63.0147  42.4277
 EZ6  H8   H  HCR6   0   0.272  22.1389  60.2821  38.7892
 EZ6  H9   H  HCR6   0   0.268  23.3258  56.7885  40.6332
 EZ6  H10  H  HCR6   0   0.266  20.4200  58.1977  37.8280
 EZ6  H11  H  HCH2   0   0.241  20.3393  53.7939  36.9571
 EZ6  H12  H  HCH2   0   0.244  21.3290  53.0443  35.6243
 EZ6  H13  H  HCH2   0   0.240  21.9640  52.9449  38.6623
 EZ6  H14  H  HCH2   0   0.243  22.9693  52.1845  37.3461
 EZ6  H16  H  HCR5   0   0.321  22.1032  57.3011  43.7244
 EZ6  H17  H  HCR5   0   0.287  21.2369  54.7050  43.8052

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
 EZ6  C23  C22  single    1.502  0.020  1.502
 EZ6  C23  C24  single    1.492  0.020  1.492
 EZ6  O27  C25  deloc     1.243  0.020  1.243
 EZ6  C25  O26  deloc     1.247  0.020  1.247
 EZ6  C25  C22  single    1.533  0.020  1.533
 EZ6  C22  C24  single    1.500  0.020  1.500
 EZ6  C22  C19  single    1.484  0.020  1.484
 EZ6  N20  C19  aromatic  1.329  0.020  1.329
 EZ6  N20  C21  aromatic  1.323  0.020  1.323
 EZ6  C19  N18  aromatic  1.331  0.020  1.331
 EZ6  C21  C16  aromatic  1.388  0.020  1.388
 EZ6  N18  C17  aromatic  1.321  0.020  1.321
 EZ6  C16  C17  aromatic  1.390  0.020  1.390
 EZ6  C16  C13  single    1.472  0.020  1.472
 EZ6  C14  C13  aromatic  1.400  0.020  1.400
 EZ6  C14  N15  aromatic  1.322  0.020  1.322
 EZ6  C13  C12  aromatic  1.395  0.020  1.395
 EZ6  N15  C10  aromatic  1.320  0.020  1.320
 EZ6  F35  C33  single    1.338  0.020  1.338
 EZ6  N32  N28  aromatic  1.326  0.020  1.326
 EZ6  N32  C31  aromatic  1.315  0.020  1.315
 EZ6  C12  N28  single    1.413  0.020  1.413
 EZ6  C12  C11  aromatic  1.386  0.020  1.386
 EZ6  C10  C11  aromatic  1.417  0.020  1.417
 EZ6  C10  N09  aromatic  1.355  0.020  1.355
 EZ6  C33  F36  single    1.338  0.020  1.338
 EZ6  C33  C31  single    1.487  0.020  1.487
 EZ6  C33  F34  single    1.335  0.020  1.335
 EZ6  N28  C29  aromatic  1.355  0.020  1.355
 EZ6  C31  C30  aromatic  1.404  0.020  1.404
 EZ6  C11  C07  aromatic  1.439  0.020  1.439
 EZ6  N09  C08  aromatic  1.380  0.020  1.380
 EZ6  C29  C30  aromatic  1.370  0.020  1.370
 EZ6  C07  C08  aromatic  1.402  0.020  1.402
 EZ6  C07  C06  aromatic  1.402  0.020  1.402
 EZ6  C08  C03  aromatic  1.409  0.020  1.409
 EZ6  C06  C05  aromatic  1.370  0.020  1.370
 EZ6  C03  N02  single    1.369  0.020  1.369
 EZ6  C03  C04  aromatic  1.392  0.020  1.392
 EZ6  N02  C01  single    1.442  0.020  1.442
 EZ6  C05  C04  aromatic  1.394  0.020  1.394
 EZ6  C05  F37  single    1.346  0.020  1.346
 EZ6  C01  H1   single    0.970  0.020  1.090
 EZ6  C01  H2   single    0.970  0.020  1.090
 EZ6  C01  H3   single    0.970  0.020  1.090
 EZ6  N02  H4   single    0.890  0.020  1.040
 EZ6  C04  H5   single    0.930  0.020  1.080
 EZ6  C06  H6   single    0.930  0.020  1.080
 EZ6  N09  H7   single    0.860  0.020  1.020
 EZ6  C14  H8   single    0.930  0.020  1.080
 EZ6  C17  H9   single    0.930  0.020  1.080
 EZ6  C21  H10  single    0.930  0.020  1.080
 EZ6  C23  H11  single    0.970  0.020  1.090
 EZ6  C23  H12  single    0.970  0.020  1.090
 EZ6  C24  H13  single    0.970  0.020  1.090
 EZ6  C24  H14  single    0.970  0.020  1.090
 EZ6  C29  H16  single    0.930  0.020  1.080
 EZ6  C30  H17  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
 EZ6  H3   C01  H2   107.98  3.000
 EZ6  H3   C01  H1   108.26  3.000
 EZ6  H2   C01  H1   107.72  3.000
 EZ6  H3   C01  N02  113.40  3.000
 EZ6  H2   C01  N02  110.79  3.000
 EZ6  H1   C01  N02  108.52  3.000
 EZ6  H4   N02  C03  115.62  3.000
 EZ6  H4   N02  C01  113.98  3.000
 EZ6  C03  N02  C01  120.70  3.000
 EZ6  C08  C03  C04  115.97  3.000
 EZ6  C04  C03  N02  123.15  3.000
 EZ6  C08  C03  N02  120.85  3.000
 EZ6  H5   C04  C05  118.60  3.000
 EZ6  H5   C04  C03  120.88  3.000
 EZ6  C05  C04  C03  120.52  3.000
 EZ6  F37  C05  C06  118.94  3.000
 EZ6  F37  C05  C04  116.69  3.000
 EZ6  C06  C05  C04  124.37  3.000
 EZ6  H6   C06  C07  122.92  3.000
 EZ6  H6   C06  C05  121.15  3.000
 EZ6  C07  C06  C05  115.93  3.000
 EZ6  C11  C07  C08  105.68  3.000
 EZ6  C08  C07  C06  120.69  3.000
 EZ6  C11  C07  C06  133.61  3.000
 EZ6  N09  C08  C07  109.56  3.000
 EZ6  C07  C08  C03  122.48  3.000
 EZ6  N09  C08  C03  127.96  3.000
 EZ6  H7   N09  C10  123.70  3.000
 EZ6  H7   N09  C08  126.80  3.000
 EZ6  C10  N09  C08  109.09  3.000
 EZ6  N15  C10  C11  126.10  3.000
 EZ6  C11  C10  N09  108.86  3.000
 EZ6  N15  C10  N09  125.03  3.000
 EZ6  C12  C11  C10  116.13  3.000
 EZ6  C10  C11  C07  106.78  3.000
 EZ6  C12  C11  C07  137.08  3.000
 EZ6  N28  C12  C13  119.52  3.000
 EZ6  N28  C12  C11  121.12  3.000
 EZ6  C13  C12  C11  119.36  3.000
 EZ6  C16  C13  C14  120.36  3.000
 EZ6  C14  C13  C12  117.87  3.000
 EZ6  C16  C13  C12  121.76  3.000
 EZ6  H8   C14  N15  116.38  3.000
 EZ6  H8   C14  C13  118.80  3.000
 EZ6  N15  C14  C13  124.80  3.000
 EZ6  C14  N15  C10  115.70  3.000
 EZ6  C21  C16  C17  115.05  3.000
 EZ6  C17  C16  C13  122.51  3.000
 EZ6  C21  C16  C13  122.43  3.000
 EZ6  H9   C17  N18  116.71  3.000
 EZ6  H9   C17  C16  120.60  3.000
 EZ6  N18  C17  C16  122.68  3.000
 EZ6  C19  N18  C17  117.59  3.000
 EZ6  C22  C19  N20  118.10  3.000
 EZ6  N20  C19  N18  124.36  3.000
 EZ6  C22  C19  N18  117.53  3.000
 EZ6  C21  N20  C19  117.60  3.000
 EZ6  H10  C21  N20  116.95  3.000
 EZ6  H10  C21  C16  120.36  3.000
 EZ6  N20  C21  C16  122.68  3.000
 EZ6  C25  C22  C24  118.79  3.000
 EZ6  C24  C22  C23   59.60  3.000
 EZ6  C25  C22  C23  118.03  3.000
 EZ6  C24  C22  C19  117.96  3.000
 EZ6  C25  C22  C19  113.88  3.000
 EZ6  C23  C22  C19  118.23  3.000
 EZ6  H12  C23  H11  114.53  3.000
 EZ6  H12  C23  C24  118.59  3.000
 EZ6  H11  C23  C24  118.00  3.000
 EZ6  H12  C23  C22  117.28  3.000
 EZ6  H11  C23  C22  117.71  3.000
 EZ6  C24  C23  C22   60.16  3.000
 EZ6  H14  C24  H13  114.63  3.000
 EZ6  H14  C24  C23  118.68  3.000
 EZ6  H13  C24  C23  117.70  3.000
 EZ6  H14  C24  C22  117.43  3.000
 EZ6  H13  C24  C22  117.56  3.000
 EZ6  C23  C24  C22   60.24  3.000
 EZ6  O27  C25  O26  127.68  3.000
 EZ6  O26  C25  C22  115.52  3.000
 EZ6  O27  C25  C22  116.80  3.000
 EZ6  N32  N28  C29  112.64  3.000
 EZ6  C29  N28  C12  126.92  3.000
 EZ6  N32  N28  C12  120.01  3.000
 EZ6  H16  C29  C30  131.49  3.000
 EZ6  H16  C29  N28  121.91  3.000
 EZ6  C30  C29  N28  106.58  3.000
 EZ6  H17  C30  C31  128.85  3.000
 EZ6  H17  C30  C29  127.36  3.000
 EZ6  C31  C30  C29  103.79  3.000
 EZ6  C33  C31  N32  119.25  3.000
 EZ6  C33  C31  C30  128.51  3.000
 EZ6  N32  C31  C30  112.24  3.000
 EZ6  C31  N32  N28  104.75  3.000
 EZ6  F36  C33  F35  106.68  3.000
 EZ6  F36  C33  F34  107.41  3.000
 EZ6  F35  C33  F34  107.67  3.000
 EZ6  F34  C33  C31  111.05  3.000
 EZ6  F36  C33  C31  112.08  3.000
 EZ6  F35  C33  C31  111.69  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
 EZ6  CONST_01  C10  N09  C08  C03   180.00   0.0  0
 EZ6  CONST_02  C11  C07  C08  C03   180.00   0.0  0
 EZ6  CONST_03  C06  C07  C08  C03     0.00   0.0  0
 EZ6  CONST_04  C06  C05  C04  C03     0.00   0.0  0
 EZ6  CONST_05  N09  C08  C03  C04   180.00   0.0  0
 EZ6  CONST_06  C07  C08  C03  C04     0.00   0.0  0
 EZ6  CONST_07  C07  C06  C05  C04     0.00   0.0  0
 EZ6  CONST_08  C11  C07  C06  C05   180.00   0.0  0
 EZ6  CONST_09  C08  C07  C06  C05     0.00   0.0  0
 EZ6  CONST_10  C08  C03  C04  C05     0.00   0.0  0
 EZ6  CONST_11  C12  C11  C07  C06     0.00   0.0  0
 EZ6  CONST_12  C10  C11  C07  C06   180.00   0.0  0
 EZ6  CONST_13  N09  C08  C07  C06   180.00   0.0  0
 EZ6  CONST_14  C13  C12  C11  C07   180.00   0.0  0
 EZ6  CONST_15  N28  C12  C11  C07     0.00   0.0  0
 EZ6  CONST_16  N15  C10  C11  C07   180.00   0.0  0
 EZ6  CONST_17  N09  C10  C11  C07     0.00   0.0  0
 EZ6  CONST_18  C10  N09  C08  C07     0.00   0.0  0
 EZ6  CONST_19  N15  C10  N09  C08   180.00   0.0  0
 EZ6  CONST_20  C11  C10  N09  C08     0.00   0.0  0
 EZ6  CONST_21  C12  C11  C07  C08   180.00   0.0  0
 EZ6  CONST_22  C10  C11  C07  C08     0.00   0.0  0
 EZ6  CONST_23  C14  N15  C10  N09   180.00   0.0  0
 EZ6  CONST_24  C12  C11  C10  N09   180.00   0.0  0
 EZ6  CONST_25  C11  C07  C08  N09     0.00   0.0  0
 EZ6  CONST_26  C13  C14  N15  C10     0.00   0.0  0
 EZ6  CONST_27  C13  C12  C11  C10     0.00   0.0  0
 EZ6  CONST_28  N28  C12  C11  C10   180.00   0.0  0
 EZ6  CONST_29  C16  C13  C12  C11   180.00   0.0  0
 EZ6  CONST_30  C14  C13  C12  C11     0.00   0.0  0
 EZ6  CONST_33  C14  N15  C10  C11     0.00   0.0  0
 EZ6  CONST_36  N15  C14  C13  C12     0.00   0.0  0
 EZ6  CONST_37  C31  N32  N28  C12   180.00   0.0  0
 EZ6  CONST_38  C30  C29  N28  C12   180.00   0.0  0
 EZ6  CONST_39  N15  C10  C11  C12     0.00   0.0  0
 EZ6  CONST_40  N20  C21  C16  C13   180.00   0.0  0
 EZ6  CONST_41  N18  C17  C16  C13   180.00   0.0  0
 EZ6  CONST_46  N28  C12  C13  C14   180.00   0.0  0
 EZ6  CONST_47  C16  C13  C14  N15   180.00   0.0  0
 EZ6  CONST_48  C19  N20  C21  C16     0.00   0.0  0
 EZ6  CONST_49  C19  N18  C17  C16     0.00   0.0  0
 EZ6  CONST_50  N28  C12  C13  C16     0.00   0.0  0
 EZ6  CONST_51  N20  C19  N18  C17     0.00   0.0  0
 EZ6  CONST_52  N20  C21  C16  C17     0.00   0.0  0
 EZ6  CONST_53  C21  N20  C19  N18     0.00   0.0  0
 EZ6  CONST_54  C21  C16  C17  N18     0.00   0.0  0
 EZ6  CONST_55  C30  C31  N32  N28     0.00   0.0  0
 EZ6  CONST_56  C31  C30  C29  N28     0.00   0.0  0
 EZ6  CONST_57  C31  N32  N28  C29     0.00   0.0  0
 EZ6  CONST_58  N32  C31  C30  C29     0.00   0.0  0
 EZ6  CONST_59  N32  N28  C29  C30     0.00   0.0  0
 EZ6  CONST_60  C22  C19  N18  C17   180.00   0.0  0
 EZ6  CONST_61  C22  C19  N20  C21   180.00   0.0  0
 EZ6  CONST_62  N09  C08  C03  N02     0.00   0.0  0
 EZ6  CONST_63  C07  C08  C03  N02   180.00   0.0  0
 EZ6  CONST_64  C05  C04  C03  N02   180.00   0.0  0
 EZ6  CONST_65  F37  C05  C04  C03   180.00   0.0  0
 EZ6  CONST_66  F37  C05  C06  C07   180.00   0.0  0
 EZ6  CONST_67  C33  C31  N32  N28   180.00   0.0  0
 EZ6  CONST_68  C33  C31  C30  C29   180.00   0.0  0
 EZ6  CONST_69  H7   N09  C08  C03     0.00   0.0  0
 EZ6  CONST_70  H6   C06  C05  C04   180.00   0.0  0
 EZ6  CONST_71  H5   C04  C05  C06   180.00   0.0  0
 EZ6  CONST_72  H8   C14  N15  C10   180.00   0.0  0
 EZ6  CONST_73  H16  C29  N28  C12     0.00   0.0  0
 EZ6  CONST_74  H10  C21  C16  C13     0.00   0.0  0
 EZ6  CONST_75  H9   C17  C16  C13     0.00   0.0  0
 EZ6  CONST_76  H17  C30  C29  N28   180.00   0.0  0
 EZ6  CONST_77  C08  C03  N02  C01   180.00   0.0  0
 EZ6  CONST_78  C04  C03  N02  C01     0.00   0.0  0
 EZ6  Var_01    C23  C22  C19  N18   126.34  30.0  3
 EZ6  Var_02    C24  C23  C22  C19  -107.57  30.0  1
 EZ6  Var_03    O27  C25  C22  C19   177.21  30.0  2
 EZ6  Var_04    F35  C33  C31  C30  -126.99  30.0  3
 EZ6  Var_05    H1   C01  N02  C03   177.19  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
 EZ6  chir_01  C22  C25  C24  C19  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
 EZ6  plan-1  C12  0.020
 EZ6  plan-1  N28  0.020
 EZ6  plan-1  C29  0.020
 EZ6  plan-1  C30  0.020
 EZ6  plan-1  C31  0.020
 EZ6  plan-1  N32  0.020
 EZ6  plan-1  C33  0.020
 EZ6  plan-1  H16  0.020
 EZ6  plan-1  H17  0.020
 EZ6  plan-2  C13  0.020
 EZ6  plan-2  C16  0.020
 EZ6  plan-2  C17  0.020
 EZ6  plan-2  N18  0.020
 EZ6  plan-2  C19  0.020
 EZ6  plan-2  N20  0.020
 EZ6  plan-2  C21  0.020
 EZ6  plan-2  C22  0.020
 EZ6  plan-2  H9   0.020
 EZ6  plan-2  H10  0.020
 EZ6  plan-3  N02  0.020
 EZ6  plan-3  C03  0.020
 EZ6  plan-3  C04  0.020
 EZ6  plan-3  C05  0.020
 EZ6  plan-3  C06  0.020
 EZ6  plan-3  C07  0.020
 EZ6  plan-3  C08  0.020
 EZ6  plan-3  N09  0.020
 EZ6  plan-3  C10  0.020
 EZ6  plan-3  C11  0.020
 EZ6  plan-3  C12  0.020
 EZ6  plan-3  C13  0.020
 EZ6  plan-3  C14  0.020
 EZ6  plan-3  N15  0.020
 EZ6  plan-3  C16  0.020
 EZ6  plan-3  N28  0.020
 EZ6  plan-3  F37  0.020
 EZ6  plan-3  H5   0.020
 EZ6  plan-3  H6   0.020
 EZ6  plan-3  H7   0.020
 EZ6  plan-3  H8   0.020
 EZ6  plan-4  C01  0.020
 EZ6  plan-4  N02  0.020
 EZ6  plan-4  C03  0.020
 EZ6  plan-4  H4   0.020
 EZ6  plan-5  C22  0.020
 EZ6  plan-5  C25  0.020
 EZ6  plan-5  O26  0.020
 EZ6  plan-5  O27  0.020

