# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Fri May  1 06:12:16 2020
#   Inital geometry file: a 165 line input string
#   Ligand name: N-benzyl-3-{2-methoxy-5-[(4aR,8aS)-4-oxo-3-(propan-2-yl)-3,4,4a,5,8,8a-hexahydrophthalazin-1-yl]phenyl}prop-2-ynamide
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: COc1ccc(cc1C#CC(=O)NCc2ccccc2)C3=NN(C(C)C)C(=O)[C@@H]4CC=CC[C@H]34
#
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
 FFZ  FFZ  N-benzyl-3-{2-methoxy-5-[(4aR,8aS)-4-oxo-3-(propan-2-yl)-3,4,4a,5,8,8a-hexahydrophthalazin-1-yl]phenyl}prop-2-ynamide  ligand  63  34  .  2021-08-09  2022-09-16
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as OK (reasonable std)
;

data_comp_FFZ
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
 FFZ  C1   C  CH3   0  -0.443   0.0855   6.0102   0.1215
 FFZ  C12  C  CR6   0   0.046  -6.2814  -1.0969   0.0226
 FFZ  C13  C  CR16  0  -0.286  -6.3798  -1.7853   1.2281
 FFZ  C16  C  CR16  0  -0.241  -6.4499  -3.1943  -1.1605
 FFZ  C17  C  CR16  0  -0.283  -6.3151  -1.8128  -1.1710
 FFZ  C10  C  C     0   0.342  -4.2426   1.9815  -0.0329
 FFZ  C11  C  CH2   0  -0.323  -6.1003   0.3953   0.0097
 FFZ  C14  C  CR16  0  -0.241  -6.5155  -3.1671   1.2419
 FFZ  C15  C  CR16  0  -0.262  -6.5494  -3.8738   0.0470
 FFZ  C18  C  C     0   0.294   2.8399   0.1372  -0.1330
 FFZ  C2   C  CR6   0   0.383   0.3983   3.6660   0.0078
 FFZ  C20  C  CH3   0  -0.652   1.5700  -3.1308   1.6965
 FFZ  C21  C  CH3   0  -0.652   1.1201  -3.6234  -0.7427
 FFZ  C22  C  C     0   0.596   4.2456  -2.2483  -0.5199
 FFZ  C23  C  CH1   0  -0.399   4.8280  -0.9518  -1.0360
 FFZ  C24  C  CH2   0  -0.466   6.3462  -0.9733  -1.1242
 FFZ  C25  C  C1    0  -0.227   6.9963  -0.7402   0.2042
 FFZ  C26  C  C1    0  -0.221   6.3540  -0.2606   1.2649
 FFZ  C27  C  CH2   0  -0.465   4.9053   0.1166   1.2588
 FFZ  C28  C  CH1   0  -0.390   4.3369   0.2011  -0.1667
 FFZ  C3   C  CR16  0  -0.376   1.7840   3.7685   0.0088
 FFZ  C4   C  CR16  0  -0.306   2.5658   2.6241  -0.0467
 FFZ  C5   C  CR6   0   0.031   2.0059   1.3491  -0.1013
 FFZ  C6   C  CR16  0  -0.311   0.6143   1.2536  -0.1009
 FFZ  C7   C  CR6   0  -0.179  -0.1891   2.3843  -0.0487
 FFZ  C8   C  CSP   0   0.323  -1.6021   2.2528  -0.0477
 FFZ  C9   C  CSP   0  -0.123  -2.7991   2.1099  -0.0436
 FFZ  N1   N  NH1   0  -0.629  -4.6835   0.7173  -0.0109
 FFZ  N2   N  N     0  -0.249   2.2401  -0.9886  -0.0889
 FFZ  N3   N  NT    0  -0.353   2.9631  -2.1406  -0.0643
 FFZ  O1   O  O2    0  -0.447  -0.4448   4.6960   0.0568
 FFZ  O2   O  O     0  -0.477  -4.9745   2.9610  -0.0426
 FFZ  O3   O  O     0  -0.466   4.8371  -3.3131  -0.5481
 FFZ  H1   H  HCH3  0   0.238   0.7001   6.1518   1.0129
 FFZ  H2   H  HCH3  0   0.238   0.6779   6.2487  -0.7645
 FFZ  H3   H  HCH3  0   0.267  -0.7678   6.6806   0.1686
 FFZ  H4   H  HCR6  0   0.255  -6.3555  -1.2356   2.1618
 FFZ  H5   H  HCR6  0   0.259  -6.4803  -3.7408  -2.0943
 FFZ  H6   H  HCR6  0   0.256  -6.2398  -1.2850  -2.1146
 FFZ  H7   H  HCH2  0   0.262  -6.5889   0.8278  -0.8669
 FFZ  H8   H  HCH2  0   0.262  -6.5682   0.8400   0.8915
 FFZ  H9   H  HCR6  0   0.259  -6.5980  -3.6914   2.1852
 FFZ  H10  H  HCR6  0   0.259  -6.6561  -4.9507   0.0562
 FFZ  H11  H  HCH1  0   0.258   2.8792  -4.1446   0.3527
 FFZ  H12  H  HCH3  0   0.230   0.8381  -2.3231   1.7089
 FFZ  H13  H  HCH3  0   0.234   1.0654  -4.0470   2.0037
 FFZ  H14  H  HCH3  0   0.234   2.3412  -2.9113   2.4361
 FFZ  H15  H  HCH3  0   0.234   1.5721  -3.7507  -1.7270
 FFZ  H16  H  HCH3  0   0.233   0.6029  -4.5498  -0.4918
 FFZ  H17  H  HCH3  0   0.231   0.3758  -2.8289  -0.8053
 FFZ  H18  H  HCH1  0   0.307   4.4157  -0.8209  -2.0455
 FFZ  H19  H  HCH2  0   0.255   6.6876  -1.9193  -1.5475
 FFZ  H20  H  HCH2  0   0.258   6.6700  -0.2024  -1.8309
 FFZ  H21  H  H     0   0.243   8.0520  -0.9755   0.2833
 FFZ  H22  H  H     0   0.242   6.8869  -0.1291   2.2003
 FFZ  H23  H  HCH2  0   0.251   4.3395  -0.6007   1.8650
 FFZ  H24  H  HCH2  0   0.263   4.7715   1.0792   1.7584
 FFZ  H25  H  HCH1  0   0.288   4.6846   1.1283  -0.6251
 FFZ  H26  H  HCR6  0   0.294   2.2746   4.7307   0.0520
 FFZ  H27  H  HCR6  0   0.265   3.6393   2.7534  -0.0439
 FFZ  H28  H  HCR6  0   0.271   0.1432   0.2810  -0.1424
 FFZ  H29  H  HNH1  0   0.415  -4.0144  -0.0362   0.0025
 FFZ  C19  C  CH1   0  -0.106   2.1737  -3.3171   0.3124

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
 FFZ  C21  C19  single    1.522  0.020  1.522
 FFZ  O3   C22  double    1.218  0.020  1.218
 FFZ  C19  N3   single    1.466  0.020  1.466
 FFZ  C19  C20  single    1.521  0.020  1.521
 FFZ  C22  N3   single    1.365  0.020  1.365
 FFZ  C22  C23  single    1.512  0.020  1.512
 FFZ  N3   N2   single    1.360  0.020  1.360
 FFZ  C24  C23  single    1.521  0.020  1.521
 FFZ  C24  C25  single    1.497  0.020  1.497
 FFZ  C23  C28  single    1.525  0.020  1.525
 FFZ  C15  C16  aromatic  1.389  0.020  1.389
 FFZ  C15  C14  aromatic  1.389  0.020  1.389
 FFZ  C16  C17  aromatic  1.388  0.020  1.388
 FFZ  C14  C13  aromatic  1.388  0.020  1.388
 FFZ  C17  C12  aromatic  1.392  0.020  1.392
 FFZ  N2   C18  double    1.276  0.020  1.276
 FFZ  C13  C12  aromatic  1.392  0.020  1.392
 FFZ  C25  C26  double    1.330  0.020  1.330
 FFZ  C12  C11  single    1.503  0.020  1.503
 FFZ  C11  N1   single    1.453  0.020  1.453
 FFZ  N1   C10  single    1.339  0.020  1.339
 FFZ  C28  C18  single    1.499  0.020  1.499
 FFZ  C28  C27  single    1.537  0.020  1.537
 FFZ  C18  C5   single    1.471  0.020  1.471
 FFZ  C26  C27  single    1.497  0.020  1.497
 FFZ  C6   C5   aromatic  1.395  0.020  1.395
 FFZ  C6   C7   aromatic  1.388  0.020  1.388
 FFZ  C10  C9   single    1.449  0.020  1.449
 FFZ  C10  O2   double    1.223  0.020  1.223
 FFZ  C5   C4   aromatic  1.394  0.020  1.394
 FFZ  C9   C8   triple    1.205  0.020  1.205
 FFZ  C8   C7   single    1.419  0.020  1.419
 FFZ  C7   C2   aromatic  1.411  0.020  1.411
 FFZ  C4   C3   aromatic  1.387  0.020  1.387
 FFZ  C2   C3   aromatic  1.389  0.020  1.389
 FFZ  C2   O1   single    1.332  0.020  1.332
 FFZ  O1   C1   single    1.419  0.020  1.419
 FFZ  C1   H1   single    0.970  0.020  1.090
 FFZ  C1   H2   single    0.970  0.020  1.090
 FFZ  C1   H3   single    0.970  0.020  1.090
 FFZ  C13  H4   single    0.930  0.020  1.080
 FFZ  C16  H5   single    0.930  0.020  1.080
 FFZ  C17  H6   single    0.930  0.020  1.080
 FFZ  C11  H7   single    0.970  0.020  1.090
 FFZ  C11  H8   single    0.970  0.020  1.090
 FFZ  C14  H9   single    0.930  0.020  1.080
 FFZ  C15  H10  single    0.930  0.020  1.080
 FFZ  C19  H11  single    0.970  0.020  1.090
 FFZ  C20  H12  single    0.970  0.020  1.090
 FFZ  C20  H13  single    0.970  0.020  1.090
 FFZ  C20  H14  single    0.970  0.020  1.090
 FFZ  C21  H15  single    0.970  0.020  1.090
 FFZ  C21  H16  single    0.970  0.020  1.090
 FFZ  C21  H17  single    0.970  0.020  1.090
 FFZ  C23  H18  single    0.970  0.020  1.090
 FFZ  C24  H19  single    0.970  0.020  1.090
 FFZ  C24  H20  single    0.970  0.020  1.090
 FFZ  C25  H21  single    0.930  0.020  1.080
 FFZ  C26  H22  single    0.930  0.020  1.080
 FFZ  C27  H23  single    0.970  0.020  1.090
 FFZ  C27  H24  single    0.970  0.020  1.090
 FFZ  C28  H25  single    0.970  0.020  1.090
 FFZ  C3   H26  single    0.930  0.020  1.080
 FFZ  C4   H27  single    0.930  0.020  1.080
 FFZ  C6   H28  single    0.930  0.020  1.080
 FFZ  N1   H29  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
 FFZ  H3   C1   H2   109.06  3.000
 FFZ  H3   C1   H1   109.06  3.000
 FFZ  H2   C1   H1   109.18  3.000
 FFZ  H3   C1   O1   106.27  3.000
 FFZ  H2   C1   O1   111.60  3.000
 FFZ  H1   C1   O1   111.58  3.000
 FFZ  C11  C12  C17  120.40  3.000
 FFZ  C11  C12  C13  120.46  3.000
 FFZ  C17  C12  C13  119.11  3.000
 FFZ  H4   C13  C14  119.89  3.000
 FFZ  H4   C13  C12  119.59  3.000
 FFZ  C14  C13  C12  120.52  3.000
 FFZ  H5   C16  C15  120.06  3.000
 FFZ  H5   C16  C17  119.91  3.000
 FFZ  C15  C16  C17  120.02  3.000
 FFZ  H6   C17  C16  119.87  3.000
 FFZ  H6   C17  C12  119.62  3.000
 FFZ  C16  C17  C12  120.51  3.000
 FFZ  O2   C10  N1   124.00  3.000
 FFZ  O2   C10  C9   121.68  3.000
 FFZ  N1   C10  C9   114.31  3.000
 FFZ  H8   C11  H7   107.15  3.000
 FFZ  H8   C11  N1   109.80  3.000
 FFZ  H7   C11  N1   109.69  3.000
 FFZ  H8   C11  C12  110.21  3.000
 FFZ  H7   C11  C12  110.23  3.000
 FFZ  N1   C11  C12  109.73  3.000
 FFZ  H9   C14  C15  120.10  3.000
 FFZ  H9   C14  C13  119.88  3.000
 FFZ  C15  C14  C13  120.02  3.000
 FFZ  H10  C15  C14  120.10  3.000
 FFZ  H10  C15  C16  120.08  3.000
 FFZ  C14  C15  C16  119.82  3.000
 FFZ  N2   C18  C5   117.35  3.000
 FFZ  C5   C18  C28  122.10  3.000
 FFZ  N2   C18  C28  120.52  3.000
 FFZ  O1   C2   C7   116.12  3.000
 FFZ  O1   C2   C3   125.05  3.000
 FFZ  C7   C2   C3   118.83  3.000
 FFZ  H14  C20  H13  107.77  3.000
 FFZ  H14  C20  H12  108.53  3.000
 FFZ  H13  C20  H12  107.99  3.000
 FFZ  H14  C20  C19  111.15  3.000
 FFZ  H13  C20  C19  109.70  3.000
 FFZ  H12  C20  C19  111.57  3.000
 FFZ  H17  C21  H16  107.96  3.000
 FFZ  H17  C21  H15  108.42  3.000
 FFZ  H16  C21  H15  107.77  3.000
 FFZ  H17  C21  C19  111.45  3.000
 FFZ  H16  C21  C19  109.87  3.000
 FFZ  H15  C21  C19  111.24  3.000
 FFZ  O3   C22  N3   122.18  3.000
 FFZ  N3   C22  C23  114.09  3.000
 FFZ  O3   C22  C23  123.68  3.000
 FFZ  H18  C23  C28  108.24  3.000
 FFZ  H18  C23  C24  108.85  3.000
 FFZ  C28  C23  C24  111.42  3.000
 FFZ  H18  C23  C22  105.74  3.000
 FFZ  C28  C23  C22  109.24  3.000
 FFZ  C24  C23  C22  113.09  3.000
 FFZ  H20  C24  H19  105.52  3.000
 FFZ  H20  C24  C25  109.56  3.000
 FFZ  H19  C24  C25  110.08  3.000
 FFZ  H20  C24  C23  108.83  3.000
 FFZ  H19  C24  C23  110.31  3.000
 FFZ  C25  C24  C23  112.32  3.000
 FFZ  H21  C25  C26  119.37  3.000
 FFZ  H21  C25  C24  116.97  3.000
 FFZ  C26  C25  C24  123.66  3.000
 FFZ  H22  C26  C27  116.64  3.000
 FFZ  H22  C26  C25  119.63  3.000
 FFZ  C27  C26  C25  123.72  3.000
 FFZ  H24  C27  H23  105.09  3.000
 FFZ  H24  C27  C28  109.29  3.000
 FFZ  H23  C27  C28  110.98  3.000
 FFZ  H24  C27  C26  109.79  3.000
 FFZ  H23  C27  C26  109.41  3.000
 FFZ  C28  C27  C26  112.05  3.000
 FFZ  H25  C28  C27  108.58  3.000
 FFZ  H25  C28  C23  107.47  3.000
 FFZ  C27  C28  C23  111.59  3.000
 FFZ  H25  C28  C18  111.34  3.000
 FFZ  C27  C28  C18  110.25  3.000
 FFZ  C23  C28  C18  107.59  3.000
 FFZ  H26  C3   C4   118.70  3.000
 FFZ  H26  C3   C2   121.22  3.000
 FFZ  C4   C3   C2   120.08  3.000
 FFZ  H27  C4   C5   120.56  3.000
 FFZ  H27  C4   C3   117.44  3.000
 FFZ  C5   C4   C3   122.00  3.000
 FFZ  C6   C5   C4   117.61  3.000
 FFZ  C4   C5   C18  121.78  3.000
 FFZ  C6   C5   C18  120.60  3.000
 FFZ  H28  C6   C7   118.81  3.000
 FFZ  H28  C6   C5   119.74  3.000
 FFZ  C7   C6   C5   121.45  3.000
 FFZ  C8   C7   C6   120.05  3.000
 FFZ  C8   C7   C2   119.91  3.000
 FFZ  C6   C7   C2   120.03  3.000
 FFZ  C9   C8   C7   180.00  3.000
 FFZ  C8   C9   C10  180.00  3.000
 FFZ  H29  N1   C11  118.79  3.000
 FFZ  H29  N1   C10  119.17  3.000
 FFZ  C11  N1   C10  122.04  3.000
 FFZ  N3   N2   C18  119.85  3.000
 FFZ  N2   N3   C22  124.06  3.000
 FFZ  N2   N3   C19  113.46  3.000
 FFZ  C22  N3   C19  121.89  3.000
 FFZ  C2   O1   C1   118.78  3.000
 FFZ  H11  C19  N3   105.71  3.000
 FFZ  H11  C19  C21  108.75  3.000
 FFZ  N3   C19  C21  110.86  3.000
 FFZ  H11  C19  C20  108.46  3.000
 FFZ  N3   C19  C20  110.44  3.000
 FFZ  C21  C19  C20  112.37  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
 FFZ  CONST_01  C15  C16  C17  C12     0.00   0.0  0
 FFZ  CONST_02  C15  C14  C13  C12     0.00   0.0  0
 FFZ  CONST_03  C16  C15  C14  C13     0.00   0.0  0
 FFZ  CONST_04  C16  C17  C12  C13     0.00   0.0  0
 FFZ  CONST_05  C14  C15  C16  C17     0.00   0.0  0
 FFZ  CONST_06  C14  C13  C12  C17     0.00   0.0  0
 FFZ  CONST_07  C5   C6   C7   C2      0.00   0.0  0
 FFZ  CONST_08  C5   C4   C3   C2      0.00   0.0  0
 FFZ  CONST_09  C6   C5   C4   C3      0.00   0.0  0
 FFZ  CONST_10  C6   C7   C2   C3      0.00   0.0  0
 FFZ  CONST_11  C7   C6   C5   C4      0.00   0.0  0
 FFZ  CONST_12  C7   C2   C3   C4      0.00   0.0  0
 FFZ  CONST_13  C7   C6   C5   C18   180.00   0.0  0
 FFZ  CONST_14  C3   C4   C5   C18   180.00   0.0  0
 FFZ  CONST_15  N2   N3   C22  C23     0.00   0.0  0
 FFZ  CONST_16  C11  C12  C17  C16   180.00   0.0  0
 FFZ  CONST_17  C14  C13  C12  C11   180.00   0.0  0
 FFZ  CONST_18  C8   C7   C2   C3    180.00   0.0  0
 FFZ  CONST_19  O1   C2   C3   C4    180.00   0.0  0
 FFZ  CONST_20  C8   C7   C6   C5    180.00   0.0  0
 FFZ  CONST_21  O1   C2   C7   C6    180.00   0.0  0
 FFZ  CONST_22  C23  C22  N3   C19   180.00   0.0  0
 FFZ  CONST_23  O3   C22  N3   N2    180.00   0.0  0
 FFZ  CONST_24  H5   C16  C17  C12   180.00   0.0  0
 FFZ  CONST_25  H9   C14  C13  C12   180.00   0.0  0
 FFZ  CONST_26  H10  C15  C14  C13   180.00   0.0  0
 FFZ  CONST_27  H6   C17  C12  C13   180.00   0.0  0
 FFZ  CONST_28  H4   C13  C12  C17   180.00   0.0  0
 FFZ  CONST_29  H28  C6   C5   C18     0.00   0.0  0
 FFZ  CONST_30  H27  C4   C5   C18     0.00   0.0  0
 FFZ  CONST_31  H26  C3   C4   C5    180.00   0.0  0
 FFZ  CONST_32  O3   C22  N3   C19     0.00   0.0  0
 FFZ  CONST_33  C9   C10  N1   C11   180.00   0.0  0
 FFZ  CONST_34  O2   C10  N1   C11     0.00   0.0  0
 FFZ  CONST_35  H29  N1   C10  C9      0.00   0.0  0
 FFZ  Var_01    C22  N3   N2   C18   -22.83  30.0  1
 FFZ  Var_02    C26  C25  C24  C23   -14.90  30.0  1
 FFZ  Var_03    C27  C26  C25  C24    -0.55  30.0  1
 FFZ  Var_04    C28  C27  C26  C25   -13.40  30.0  1
 FFZ  Var_05    C6   C5   C18  C28   178.54  30.0  2
 FFZ  Var_06    C7   C2   O1   C1    179.70  30.0  1
 FFZ  Var_07    N1   C11  C12  C13    91.39  30.0  2
 FFZ  Var_08    C10  N1   C11  C12   179.63  30.0  3
 FFZ  Var_09    H1   C1   O1   C2    -60.37  30.0  3
 FFZ  Var_10    H15  C21  C19  N3     55.73  30.0  3
 FFZ  Var_11    H12  C20  C19  N3     65.70  30.0  3
 FFZ  Var_12    N1   C10  C9   C8   -171.72  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
 FFZ  chir_01  C23  C22  C24  C28  positiv
 FFZ  chir_02  C28  C27  C18  C23  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
 FFZ  plan-1  C12  0.020
 FFZ  plan-1  C13  0.020
 FFZ  plan-1  C16  0.020
 FFZ  plan-1  C17  0.020
 FFZ  plan-1  C11  0.020
 FFZ  plan-1  C14  0.020
 FFZ  plan-1  C15  0.020
 FFZ  plan-1  H4   0.020
 FFZ  plan-1  H5   0.020
 FFZ  plan-1  H6   0.020
 FFZ  plan-1  H9   0.020
 FFZ  plan-1  H10  0.020
 FFZ  plan-2  C18  0.020
 FFZ  plan-2  C2   0.020
 FFZ  plan-2  C3   0.020
 FFZ  plan-2  C4   0.020
 FFZ  plan-2  C5   0.020
 FFZ  plan-2  C6   0.020
 FFZ  plan-2  C7   0.020
 FFZ  plan-2  C8   0.020
 FFZ  plan-2  C9   0.020
 FFZ  plan-2  O1   0.020
 FFZ  plan-2  H26  0.020
 FFZ  plan-2  H27  0.020
 FFZ  plan-2  H28  0.020
 FFZ  plan-3  C10  0.020
 FFZ  plan-3  C11  0.020
 FFZ  plan-3  C9   0.020
 FFZ  plan-3  N1   0.020
 FFZ  plan-3  O2   0.020
 FFZ  plan-3  H29  0.020
 FFZ  plan-4  C22  0.020
 FFZ  plan-4  C23  0.020
 FFZ  plan-4  N2   0.020
 FFZ  plan-4  N3   0.020
 FFZ  plan-4  O3   0.020
 FFZ  plan-4  C19  0.020

