# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Mon May  4 15:46:58 2020
#   Inital geometry file: a 152 line input string
#   Ligand name: 5-pyridin-4-yl-~{N}-[2-[4-(pyridin-2-ylmethyl)piperazin-1-yl]-5-(trifluoromethyl)phenyl]furan-2-carboxamide
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: FC(F)(F)c1ccc(N2CCN(CC2)Cc3ccccn3)c(NC(=O)c4oc(cc4)c5ccncc5)c1
#
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
 RXZ  RXZ  5-pyridin-4-yl-~{N}-[2-[4-(pyridin-2-ylmethyl)piperazin-1-yl]-5-(trifluoromethyl)phenyl]furan-2-carboxamide  ligand  61  37  .  2021-08-23  2021-08-23  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_RXZ
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
 RXZ  C4   C  CH2   0  -0.330  -3.7454  -0.7804   1.1534
 RXZ  C5   C  CR6   0   0.224  -4.7548  -0.8709   0.0413
 RXZ  C6   C  CR16  0  -0.319  -4.7833  -1.9724  -0.8055
 RXZ  N1   N  NT    0  -0.412  -2.8624   0.3616   1.0198
 RXZ  C7   C  CR16  0  -0.119  -5.7381  -2.0276  -1.8097
 RXZ  C8   C  CR16  0  -0.296  -6.6295  -0.9762  -1.9363
 RXZ  N2   N  N     0  -0.419  -5.6158   0.1387  -0.0772
 RXZ  C9   C  CR16  0  -0.081  -6.5225   0.0805  -1.0438
 RXZ  C10  C  CR6   0   0.246   0.8233   2.4198   0.7833
 RXZ  C11  C  CR16  0  -0.273   0.8327   3.7345   1.2161
 RXZ  C12  C  CR16  0  -0.297   1.9557   4.5335   1.0470
 RXZ  C13  C  CR6   0  -0.172   3.0764   4.0068   0.4293
 RXZ  C14  C  CR16  0  -0.332   3.1002   2.6828   0.0019
 RXZ  C15  C  CR6   0   0.372   1.9834   1.8818   0.1882
 RXZ  N4   N  N     0  -0.363  -2.2838  -5.3831   0.8498
 RXZ  F2   F  F     0  -0.302   4.2039   6.0511   0.7531
 RXZ  C26  C  CT    0   1.055   4.3002   4.8402   0.1966
 RXZ  F    F  F     0  -0.307   5.3945   4.2585   0.7008
 RXZ  F1   F  F     0  -0.307   4.5253   5.0220  -1.1097
 RXZ  C16  C  C     0   0.482   2.7327  -0.1908  -0.9505
 RXZ  O1   O  O     0  -0.401   3.7189   0.2313  -1.5148
 RXZ  C17  C  CR5   0   0.230   2.3098  -1.5889  -1.1352
 RXZ  O    O  O     0  -0.453   1.2189  -2.0496  -0.4874
 RXZ  C20  C  CR5   0   0.435   1.0209  -3.3283  -0.8592
 RXZ  C21  C  CR6   0   0.101  -0.1046  -4.0271  -0.2690
 RXZ  C25  C  CR16  0  -0.355  -0.7291  -3.5649   0.8887
 RXZ  C24  C  CR16  0  -0.041  -1.8021  -4.2774   1.3988
 RXZ  C23  C  CR16  0  -0.033  -1.6844  -5.8244  -0.2479
 RXZ  C22  C  CR16  0  -0.369  -0.6052  -5.1941  -0.8430
 RXZ  C19  C  CR15  0  -0.346   1.9887  -3.6966  -1.7468
 RXZ  C18  C  CR15  0  -0.272   2.8259  -2.5678  -1.9227
 RXZ  N    N  NT    0  -0.533  -0.2893   1.5598   0.9112
 RXZ  C1   C  CH2   0  -0.294  -1.1201   1.7103   2.0888
 RXZ  C2   C  CH2   0  -0.315  -1.1154   1.4624  -0.2877
 RXZ  C3   C  CH2   0  -0.289  -2.0432   0.2700  -0.1743
 RXZ  C    C  CH2   0  -0.275  -2.0355   0.5057   2.2020
 RXZ  H1   H  HCH2  0   0.250  -4.2779  -0.6947   2.1050
 RXZ  H2   H  HCH2  0   0.215  -3.1799  -1.7248   1.2000
 RXZ  H3   H  HCR6  0   0.253  -4.0681  -2.7754  -0.6822
 RXZ  H5   H  HCR6  0   0.258  -5.7808  -2.8747  -2.4797
 RXZ  H6   H  HCR6  0   0.255  -7.3915  -0.9706  -2.7018
 RXZ  H7   H  HCR6  0   0.243  -7.2092   0.9171  -1.1148
 RXZ  H8   H  HCR6  0   0.240  -0.0456   4.1578   1.6851
 RXZ  H9   H  HCR6  0   0.252   1.9303   5.5574   1.3908
 RXZ  H10  H  HNH1  0   0.400   1.1118   0.0790   0.2778
 RXZ  H11  H  HCR6  0   0.298   3.9850   2.2684  -0.4563
 RXZ  H12  H  HCR6  0   0.245  -0.3824  -2.6791   1.4028
 RXZ  H13  H  HCR6  0   0.243  -2.2934  -3.9375   2.3041
 RXZ  H14  H  HCR6  0   0.244  -2.0875  -6.7303  -0.6859
 RXZ  H15  H  HCR6  0   0.233  -0.1791  -5.6017  -1.7501
 RXZ  H16  H  HCR5  0   0.240   2.1035  -4.6645  -2.2059
 RXZ  H17  H  HCR5  0   0.264   3.6971  -2.4832  -2.5501
 RXZ  H18  H  HCH2  0   0.246  -0.4863   1.7692   2.9747
 RXZ  H19  H  HCH2  0   0.204  -1.7327   2.6236   2.0550
 RXZ  H20  H  HCH2  0   0.224  -1.7013   2.3819  -0.4342
 RXZ  H21  H  HCH2  0   0.255  -0.4781   1.3436  -1.1651
 RXZ  H22  H  HCH2  0   0.197  -1.4420  -0.6561  -0.1813
 RXZ  H23  H  HCH2  0   0.248  -2.6859   0.2378  -1.0564
 RXZ  H24  H  HCH2  0   0.234  -2.6836   0.6267   3.0735
 RXZ  H25  H  HCH2  0   0.188  -1.4156  -0.3912   2.3809
 RXZ  N3   N  NH1   0  -0.768   1.9167   0.5323  -0.1378

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
 RXZ  F1   C26  single    1.338  0.020  1.338
 RXZ  C26  F2   single    1.336  0.020  1.336
 RXZ  C26  C13  single    1.499  0.020  1.499
 RXZ  C26  F    single    1.338  0.020  1.338
 RXZ  C2   C3   single    1.515  0.020  1.515
 RXZ  C2   N    single    1.459  0.020  1.459
 RXZ  C13  C12  aromatic  1.384  0.020  1.384
 RXZ  C13  C14  aromatic  1.391  0.020  1.391
 RXZ  C12  C11  aromatic  1.389  0.020  1.389
 RXZ  C14  C15  aromatic  1.387  0.020  1.387
 RXZ  C3   N1   single    1.451  0.020  1.451
 RXZ  C11  C10  aromatic  1.384  0.020  1.384
 RXZ  C15  C10  aromatic  1.410  0.020  1.410
 RXZ  C15  N3   single    1.390  0.020  1.390
 RXZ  O1   C16  double    1.212  0.020  1.212
 RXZ  C10  N    single    1.412  0.020  1.412
 RXZ  C16  N3   single    1.360  0.020  1.360
 RXZ  C16  C17  single    1.472  0.020  1.472
 RXZ  N    C1   single    1.449  0.020  1.449
 RXZ  C18  C17  aromatic  1.358  0.020  1.358
 RXZ  C18  C19  aromatic  1.416  0.020  1.416
 RXZ  C17  O    aromatic  1.350  0.020  1.350
 RXZ  C19  C20  aromatic  1.364  0.020  1.364
 RXZ  O    C20  aromatic  1.346  0.020  1.346
 RXZ  N1   C4   single    1.450  0.020  1.450
 RXZ  N1   C    single    1.450  0.020  1.450
 RXZ  C20  C21  single    1.450  0.020  1.450
 RXZ  C4   C5   single    1.505  0.020  1.505
 RXZ  C21  C25  aromatic  1.394  0.020  1.394
 RXZ  C21  C22  aromatic  1.394  0.020  1.394
 RXZ  C25  C24  aromatic  1.385  0.020  1.385
 RXZ  C1   C    single    1.517  0.020  1.517
 RXZ  C22  C23  aromatic  1.384  0.020  1.384
 RXZ  C24  N4   aromatic  1.325  0.020  1.325
 RXZ  C23  N4   aromatic  1.326  0.020  1.326
 RXZ  C5   N2   aromatic  1.332  0.020  1.332
 RXZ  C5   C6   aromatic  1.390  0.020  1.390
 RXZ  N2   C9   aromatic  1.327  0.020  1.327
 RXZ  C6   C7   aromatic  1.387  0.020  1.387
 RXZ  C9   C8   aromatic  1.387  0.020  1.387
 RXZ  C7   C8   aromatic  1.384  0.020  1.384
 RXZ  C4   H1   single    0.970  0.020  1.090
 RXZ  C4   H2   single    0.970  0.020  1.090
 RXZ  C6   H3   single    0.930  0.020  1.080
 RXZ  C7   H5   single    0.930  0.020  1.080
 RXZ  C8   H6   single    0.930  0.020  1.080
 RXZ  C9   H7   single    0.930  0.020  1.080
 RXZ  C11  H8   single    0.930  0.020  1.080
 RXZ  C12  H9   single    0.930  0.020  1.080
 RXZ  N3   H10  single    0.860  0.020  1.020
 RXZ  C14  H11  single    0.930  0.020  1.080
 RXZ  C25  H12  single    0.930  0.020  1.080
 RXZ  C24  H13  single    0.930  0.020  1.080
 RXZ  C23  H14  single    0.930  0.020  1.080
 RXZ  C22  H15  single    0.930  0.020  1.080
 RXZ  C19  H16  single    0.930  0.020  1.080
 RXZ  C18  H17  single    0.930  0.020  1.080
 RXZ  C1   H18  single    0.970  0.020  1.090
 RXZ  C1   H19  single    0.970  0.020  1.090
 RXZ  C2   H20  single    0.970  0.020  1.090
 RXZ  C2   H21  single    0.970  0.020  1.090
 RXZ  C3   H22  single    0.970  0.020  1.090
 RXZ  C3   H23  single    0.970  0.020  1.090
 RXZ  C    H24  single    0.970  0.020  1.090
 RXZ  C    H25  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
 RXZ  H2   C4   H1   106.27  3.000
 RXZ  H2   C4   N1   111.51  3.000
 RXZ  H1   C4   N1   108.36  3.000
 RXZ  H2   C4   C5   108.91  3.000
 RXZ  H1   C4   C5   108.73  3.000
 RXZ  N1   C4   C5   112.82  3.000
 RXZ  N2   C5   C6   122.23  3.000
 RXZ  C6   C5   C4   120.78  3.000
 RXZ  N2   C5   C4   116.99  3.000
 RXZ  H3   C6   C7   120.52  3.000
 RXZ  H3   C6   C5   120.34  3.000
 RXZ  C7   C6   C5   119.14  3.000
 RXZ  C    N1   C3   110.81  3.000
 RXZ  C    N1   C4   110.52  3.000
 RXZ  C3   N1   C4   111.71  3.000
 RXZ  H5   C7   C8   120.87  3.000
 RXZ  H5   C7   C6   120.49  3.000
 RXZ  C8   C7   C6   118.65  3.000
 RXZ  H6   C8   C9   120.43  3.000
 RXZ  H6   C8   C7   121.54  3.000
 RXZ  C9   C8   C7   118.03  3.000
 RXZ  C9   N2   C5   118.25  3.000
 RXZ  H7   C9   N2   116.53  3.000
 RXZ  H7   C9   C8   119.77  3.000
 RXZ  N2   C9   C8   123.71  3.000
 RXZ  N    C10  C15  117.00  3.000
 RXZ  N    C10  C11  123.75  3.000
 RXZ  C15  C10  C11  119.25  3.000
 RXZ  H8   C11  C12  118.96  3.000
 RXZ  H8   C11  C10  120.10  3.000
 RXZ  C12  C11  C10  120.93  3.000
 RXZ  H9   C12  C13  121.45  3.000
 RXZ  H9   C12  C11  119.18  3.000
 RXZ  C13  C12  C11  119.36  3.000
 RXZ  C26  C13  C14  117.87  3.000
 RXZ  C14  C13  C12  120.87  3.000
 RXZ  C26  C13  C12  121.26  3.000
 RXZ  H11  C14  C15  119.70  3.000
 RXZ  H11  C14  C13  120.65  3.000
 RXZ  C15  C14  C13  119.64  3.000
 RXZ  C14  C15  N3   124.60  3.000
 RXZ  N3   C15  C10  115.46  3.000
 RXZ  C14  C15  C10  119.91  3.000
 RXZ  C23  N4   C24  117.15  3.000
 RXZ  F1   C26  F    106.83  3.000
 RXZ  F    C26  F2   107.22  3.000
 RXZ  F1   C26  F2   107.20  3.000
 RXZ  F    C26  C13  111.56  3.000
 RXZ  F2   C26  C13  112.36  3.000
 RXZ  F1   C26  C13  111.38  3.000
 RXZ  C17  C16  O1   120.40  3.000
 RXZ  C17  C16  N3   114.05  3.000
 RXZ  O1   C16  N3   125.54  3.000
 RXZ  C18  C17  O    109.84  3.000
 RXZ  O    C17  C16  119.74  3.000
 RXZ  C18  C17  C16  130.39  3.000
 RXZ  C20  O    C17  108.09  3.000
 RXZ  C19  C20  C21  133.27  3.000
 RXZ  C21  C20  O    117.35  3.000
 RXZ  C19  C20  O    109.38  3.000
 RXZ  C22  C21  C25  117.31  3.000
 RXZ  C22  C21  C20  120.97  3.000
 RXZ  C25  C21  C20  121.72  3.000
 RXZ  H12  C25  C24  119.65  3.000
 RXZ  H12  C25  C21  121.51  3.000
 RXZ  C24  C25  C21  118.83  3.000
 RXZ  H13  C24  C25  119.80  3.000
 RXZ  H13  C24  N4   116.27  3.000
 RXZ  C25  C24  N4   123.93  3.000
 RXZ  H14  C23  C22  119.78  3.000
 RXZ  H14  C23  N4   116.39  3.000
 RXZ  C22  C23  N4   123.83  3.000
 RXZ  H15  C22  C23  119.73  3.000
 RXZ  H15  C22  C21  121.29  3.000
 RXZ  C23  C22  C21  118.96  3.000
 RXZ  H16  C19  C18  126.87  3.000
 RXZ  H16  C19  C20  126.55  3.000
 RXZ  C18  C19  C20  106.56  3.000
 RXZ  H17  C18  C19  127.82  3.000
 RXZ  H17  C18  C17  126.06  3.000
 RXZ  C19  C18  C17  106.12  3.000
 RXZ  C2   N    C1   110.49  3.000
 RXZ  C1   N    C10  117.52  3.000
 RXZ  C2   N    C10  114.34  3.000
 RXZ  H19  C1   H18  107.67  3.000
 RXZ  H19  C1   C    108.99  3.000
 RXZ  H18  C1   C    109.44  3.000
 RXZ  H19  C1   N    112.36  3.000
 RXZ  H18  C1   N    109.42  3.000
 RXZ  C    C1   N    108.91  3.000
 RXZ  H21  C2   H20  107.16  3.000
 RXZ  H21  C2   C3   109.40  3.000
 RXZ  H20  C2   C3   109.97  3.000
 RXZ  H21  C2   N    109.72  3.000
 RXZ  H20  C2   N    110.80  3.000
 RXZ  C3   C2   N    109.74  3.000
 RXZ  H23  C3   H22  106.89  3.000
 RXZ  H23  C3   C2   108.86  3.000
 RXZ  H22  C3   C2   109.04  3.000
 RXZ  H23  C3   N1   109.54  3.000
 RXZ  H22  C3   N1   111.44  3.000
 RXZ  C2   C3   N1   110.96  3.000
 RXZ  H25  C    H24  107.08  3.000
 RXZ  H25  C    C1   108.54  3.000
 RXZ  H24  C    C1   109.24  3.000
 RXZ  H25  C    N1   111.80  3.000
 RXZ  H24  C    N1   108.84  3.000
 RXZ  C1   C    N1   111.23  3.000
 RXZ  H10  N3   C16  118.95  3.000
 RXZ  H10  N3   C15  112.11  3.000
 RXZ  C16  N3   C15  128.88  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
 RXZ  CONST_01  C8   C9   N2   C5      0.00   0.0  0
 RXZ  CONST_02  C8   C7   C6   C5      0.00   0.0  0
 RXZ  CONST_03  C9   N2   C5   C6      0.00   0.0  0
 RXZ  CONST_04  C9   C8   C7   C6      0.00   0.0  0
 RXZ  CONST_05  N2   C5   C6   C7      0.00   0.0  0
 RXZ  CONST_06  N2   C9   C8   C7      0.00   0.0  0
 RXZ  CONST_07  C13  C12  C11  C10     0.00   0.0  0
 RXZ  CONST_08  C13  C14  C15  C10     0.00   0.0  0
 RXZ  CONST_09  C14  C13  C12  C11     0.00   0.0  0
 RXZ  CONST_10  C14  C15  C10  C11     0.00   0.0  0
 RXZ  CONST_11  C15  C14  C13  C12     0.00   0.0  0
 RXZ  CONST_12  C15  C10  C11  C12     0.00   0.0  0
 RXZ  CONST_13  C21  C25  C24  N4      0.00   0.0  0
 RXZ  CONST_14  C21  C22  C23  N4      0.00   0.0  0
 RXZ  CONST_15  C20  C19  C18  C17     0.00   0.0  0
 RXZ  CONST_16  C19  C20  O    C17     0.00   0.0  0
 RXZ  CONST_17  C21  C20  O    C17   180.00   0.0  0
 RXZ  CONST_18  C19  C18  C17  O       0.00   0.0  0
 RXZ  CONST_19  C18  C19  C20  O       0.00   0.0  0
 RXZ  CONST_22  C18  C17  O    C20     0.00   0.0  0
 RXZ  CONST_23  C24  C25  C21  C20   180.00   0.0  0
 RXZ  CONST_24  C23  C22  C21  C20   180.00   0.0  0
 RXZ  CONST_25  C18  C19  C20  C21   180.00   0.0  0
 RXZ  CONST_27  C23  C22  C21  C25     0.00   0.0  0
 RXZ  CONST_28  C23  N4   C24  C25     0.00   0.0  0
 RXZ  CONST_29  C22  C21  C25  C24     0.00   0.0  0
 RXZ  CONST_30  C22  C23  N4   C24     0.00   0.0  0
 RXZ  CONST_32  N    C10  C11  C12   180.00   0.0  0
 RXZ  CONST_33  N    C10  C15  C14   180.00   0.0  0
 RXZ  CONST_34  C9   N2   C5   C4    180.00   0.0  0
 RXZ  CONST_35  C7   C6   C5   C4    180.00   0.0  0
 RXZ  CONST_36  C26  C13  C12  C11   180.00   0.0  0
 RXZ  CONST_37  N3   C15  C10  C11   180.00   0.0  0
 RXZ  CONST_38  C13  C14  C15  N3    180.00   0.0  0
 RXZ  CONST_39  N    C10  C15  N3      0.00   0.0  0
 RXZ  CONST_40  C26  C13  C14  C15   180.00   0.0  0
 RXZ  CONST_41  C19  C18  C17  C16   180.00   0.0  0
 RXZ  CONST_42  C20  O    C17  C16   180.00   0.0  0
 RXZ  CONST_43  H7   C9   N2   C5    180.00   0.0  0
 RXZ  CONST_44  H5   C7   C6   C5    180.00   0.0  0
 RXZ  CONST_45  H6   C8   C7   C6    180.00   0.0  0
 RXZ  CONST_46  H3   C6   C7   C8    180.00   0.0  0
 RXZ  CONST_47  H9   C12  C11  C10   180.00   0.0  0
 RXZ  CONST_48  H11  C14  C15  C10   180.00   0.0  0
 RXZ  CONST_49  H8   C11  C12  C13   180.00   0.0  0
 RXZ  CONST_50  H12  C25  C24  N4    180.00   0.0  0
 RXZ  CONST_51  H15  C22  C23  N4    180.00   0.0  0
 RXZ  CONST_52  H16  C19  C18  C17   180.00   0.0  0
 RXZ  CONST_53  H17  C18  C17  O     180.00   0.0  0
 RXZ  CONST_54  H13  C24  C25  C21   180.00   0.0  0
 RXZ  CONST_55  H14  C23  C22  C21   180.00   0.0  0
 RXZ  CONST_56  C17  C16  N3   C15   180.00   0.0  0
 RXZ  CONST_59  H10  N3   C15  C10     0.00   0.0  0
 RXZ  CONST_60  O1   C16  N3   C15     0.00   0.0  0
 RXZ  Var_01    N    C2   C3   N1     56.78  30.0  1
 RXZ  Var_02    N    C1   C    N1    -58.30  30.0  1
 RXZ  Var_03    C3   C2   N    C10   165.29  30.0  1
 RXZ  Var_04    C    C1   N    C10  -166.56  30.0  1
 RXZ  Var_05    C2   N    C10  C11    97.21  30.0  2
 RXZ  Var_06    C3   N1   C    C1     56.52  30.0  1
 RXZ  Var_07    C    N1   C3   C2    -55.57  30.0  1
 RXZ  Var_08    N1   C4   C5   C6    118.86  30.0  3
 RXZ  Var_09    F1   C26  C13  C12  -114.59  30.0  3
 RXZ  Var_10    C18  C17  C16  N3    175.82  30.0  2

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
 RXZ  plan-1  C16  0.020
 RXZ  plan-1  C17  0.020
 RXZ  plan-1  O    0.020
 RXZ  plan-1  C20  0.020
 RXZ  plan-1  C21  0.020
 RXZ  plan-1  C19  0.020
 RXZ  plan-1  C18  0.020
 RXZ  plan-1  H16  0.020
 RXZ  plan-1  H17  0.020
 RXZ  plan-2  C4   0.020
 RXZ  plan-2  C5   0.020
 RXZ  plan-2  C6   0.020
 RXZ  plan-2  C7   0.020
 RXZ  plan-2  C8   0.020
 RXZ  plan-2  N2   0.020
 RXZ  plan-2  C9   0.020
 RXZ  plan-2  H3   0.020
 RXZ  plan-2  H5   0.020
 RXZ  plan-2  H6   0.020
 RXZ  plan-2  H7   0.020
 RXZ  plan-3  C10  0.020
 RXZ  plan-3  C11  0.020
 RXZ  plan-3  C12  0.020
 RXZ  plan-3  C13  0.020
 RXZ  plan-3  C14  0.020
 RXZ  plan-3  C15  0.020
 RXZ  plan-3  C26  0.020
 RXZ  plan-3  N    0.020
 RXZ  plan-3  H8   0.020
 RXZ  plan-3  H9   0.020
 RXZ  plan-3  H11  0.020
 RXZ  plan-3  N3   0.020
 RXZ  plan-4  N4   0.020
 RXZ  plan-4  C20  0.020
 RXZ  plan-4  C21  0.020
 RXZ  plan-4  C25  0.020
 RXZ  plan-4  C24  0.020
 RXZ  plan-4  C23  0.020
 RXZ  plan-4  C22  0.020
 RXZ  plan-4  H12  0.020
 RXZ  plan-4  H13  0.020
 RXZ  plan-4  H14  0.020
 RXZ  plan-4  H15  0.020
 RXZ  plan-5  C15  0.020
 RXZ  plan-5  C16  0.020
 RXZ  plan-5  O1   0.020
 RXZ  plan-5  C17  0.020
 RXZ  plan-5  H10  0.020
 RXZ  plan-5  N3   0.020

