# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Sat Apr 11 14:26:49 2020
#   Inital geometry file: a 156 line input string
#   Ligand name: 4-azanyl-6-[[(1~{S})-1-(6-fluoranyl-3-phenyl-4-piperazin-1-ylcarbonyl-quinolin-2-yl)ethyl]amino]pyrimidine-5-carbonitrile
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: C[C@H](Nc1ncnc(N)c1C#N)c2nc3ccc(F)cc3c(C(=O)N4CCNCC4)c2c5ccccc5
#
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
 6RF  6RF  4-azanyl-6-[[(1~{S})-1-(6-fluoranyl-3-phenyl-4-piperazin-1-ylcarbonyl-quinolin-2-yl)ethyl]amino]pyrimidine-5-carbonitrile  ligand  62  37  .  2021-08-05  2021-08-05  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_6RF
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
 6RF  C23  C  CH2   0  -0.321   4.6423  -2.1454   0.4468
 6RF  C24  C  CH2   0  -0.316   5.6588  -1.6386   1.4654
 6RF  N7   N  NH1   0  -0.579   5.1001  -1.4365   2.7903
 6RF  C25  C  CH2   0  -0.306   3.9080  -0.6120   2.7378
 6RF  C26  C  CH2   0  -0.318   2.8630  -1.1050   1.7394
 6RF  N6   N  NT    0  -0.427   3.4763  -1.2750   0.4324
 6RF  C13  C  C     0   0.478   3.0741  -0.6717  -0.6916
 6RF  O1   O  O     0  -0.479   3.6537  -0.7432  -1.7674
 6RF  C9   C  CR6   0   0.034   1.8139   0.1450  -0.6157
 6RF  C8   C  CR6   0   0.017   0.5913  -0.4701  -0.7106
 6RF  C12  C  CR6   0  -0.037   0.5029  -1.9489  -0.7766
 6RF  C14  C  CR16  0  -0.282   0.0455  -2.6758   0.3207
 6RF  C15  C  CR16  0  -0.246  -0.0146  -4.0608   0.2694
 6RF  C16  C  CR16  0  -0.255   0.3779  -4.7327  -0.8808
 6RF  C17  C  CR16  0  -0.244   0.8314  -4.0138  -1.9784
 6RF  C18  C  CR16  0  -0.265   0.8956  -2.6286  -1.9272
 6RF  C2   C  CR66  0   0.099   1.8978   1.5556  -0.5231
 6RF  C3   C  CR16  0  -0.521   3.1199   2.2537  -0.4057
 6RF  C4   C  CR6   0   0.566   3.0864   3.6109  -0.2917
 6RF  F1   F  F     0  -0.309   4.2351   4.2893  -0.1770
 6RF  C5   C  CR16  0  -0.416   1.8913   4.3461  -0.2871
 6RF  C6   C  CR16  0  -0.268   0.7036   3.6790  -0.3973
 6RF  C1   C  CR66  0   0.197   0.6798   2.2721  -0.5160
 6RF  N1   N  N     0  -0.489  -0.5140   1.6502  -0.6182
 6RF  C7   C  CR6   0   0.226  -0.5707   0.3531  -0.7129
 6RF  C10  C  CH1   0  -0.141  -1.9488  -0.2518  -0.8872
 6RF  C11  C  CH3   0  -0.654  -2.2107  -0.5479  -2.3654
 6RF  N2   N  NH1   0  -0.679  -2.9205   0.6724  -0.3478
 6RF  C19  C  CR6   0   0.602  -4.1301   0.3215   0.0833
 6RF  N4   N  N     0  -0.493  -4.4735  -0.9716   0.0361
 6RF  C22  C  CR16  0   0.082  -5.6778  -1.2786   0.4803
 6RF  N3   N  N     0  -0.477  -6.6055  -0.4792   0.9665
 6RF  C21  C  CR6   0   0.536  -6.2967   0.8247   1.0288
 6RF  N5   N  NH2   0  -0.820  -7.2196   1.6466   1.5224
 6RF  C20  C  CR6   0  -0.247  -5.0372   1.2840   0.5886
 6RF  C27  C  CSP   0   0.012  -4.6921   2.6471   0.6542
 6RF  N8   N  NS    0  -0.256  -4.4072   3.7665   0.7079
 6RF  H1   H  HCH2  0   0.267   5.0776  -2.1929  -0.5483
 6RF  H2   H  HCH2  0   0.248   4.3129  -3.1539   0.7193
 6RF  H3   H  HCH2  0   0.249   6.4877  -2.3451   1.5280
 6RF  H4   H  HCH2  0   0.230   6.0721  -0.6881   1.1126
 6RF  H5   H  HNH1  0   0.347   4.8705  -2.3344   3.2011
 6RF  H7   H  HCH2  0   0.251   3.4573  -0.5618   3.7303
 6RF  H8   H  HCH2  0   0.226   4.2020   0.4065   2.4644
 6RF  H9   H  HCH2  0   0.250   2.4534  -2.0665   2.0655
 6RF  H10  H  HCH2  0   0.268   2.0364  -0.3994   1.6884
 6RF  H11  H  HCR6  0   0.265  -0.2585  -2.1589   1.2229
 6RF  H12  H  HCR6  0   0.261  -0.3666  -4.6136   1.1305
 6RF  H13  H  HCR6  0   0.260   0.3300  -5.8131  -0.9215
 6RF  H14  H  HCR6  0   0.260   1.1373  -4.5310  -2.8785
 6RF  H15  H  HCR6  0   0.260   1.2497  -2.0744  -2.7869
 6RF  H16  H  HCR6  0   0.281   4.0698   1.7340  -0.4079
 6RF  H17  H  HCR6  0   0.292   1.9209   5.4238  -0.1967
 6RF  H18  H  HCR6  0   0.279  -0.2348   4.2172  -0.3941
 6RF  H19  H  HCH1  0   0.275  -2.0122  -1.1838  -0.3265
 6RF  H20  H  HCH3  0   0.250  -3.2097  -0.9639  -2.4888
 6RF  H21  H  HCH3  0   0.236  -2.1360   0.3633  -2.9594
 6RF  H22  H  HCH3  0   0.243  -1.4969  -1.2725  -2.7556
 6RF  H23  H  HNH1  0   0.409  -2.6352   1.6428  -0.3425
 6RF  H24  H  HCR6  0   0.262  -5.9392  -2.3315   0.4375
 6RF  H25  H  HNH2  0   0.411  -8.1100   1.2746   1.8056
 6RF  H26  H  HNH2  0   0.416  -7.0878   2.6414   1.5828

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
 6RF  F1   C4   single    1.339  0.020  1.339
 6RF  C4   C5   aromatic  1.403  0.020  1.403
 6RF  C4   C3   aromatic  1.362  0.020  1.362
 6RF  C5   C6   aromatic  1.367  0.020  1.367
 6RF  C3   C2   aromatic  1.412  0.020  1.412
 6RF  C6   C1   aromatic  1.412  0.020  1.412
 6RF  C2   C1   aromatic  1.413  0.020  1.413
 6RF  C2   C9   aromatic  1.416  0.020  1.416
 6RF  C23  N6   single    1.455  0.020  1.455
 6RF  C23  C24  single    1.526  0.020  1.526
 6RF  O1   C13  double    1.224  0.020  1.224
 6RF  C1   N1   aromatic  1.350  0.020  1.350
 6RF  N6   C13  single    1.338  0.020  1.338
 6RF  N6   C26  single    1.454  0.020  1.454
 6RF  C13  C9   single    1.504  0.020  1.504
 6RF  C26  C25  single    1.527  0.020  1.527
 6RF  C9   C8   aromatic  1.372  0.020  1.372
 6RF  C24  N7   single    1.452  0.020  1.452
 6RF  N7   C25  single    1.450  0.020  1.450
 6RF  N1   C7   aromatic  1.302  0.020  1.302
 6RF  C8   C7   aromatic  1.424  0.020  1.424
 6RF  C8   C12  single    1.483  0.020  1.483
 6RF  C7   C10  single    1.515  0.020  1.515
 6RF  C12  C14  aromatic  1.393  0.020  1.393
 6RF  C12  C18  aromatic  1.393  0.020  1.393
 6RF  C14  C15  aromatic  1.387  0.020  1.387
 6RF  C18  C17  aromatic  1.388  0.020  1.388
 6RF  C10  C11  single    1.530  0.020  1.530
 6RF  C10  N2   single    1.445  0.020  1.445
 6RF  C15  C16  aromatic  1.389  0.020  1.389
 6RF  N2   C19  single    1.331  0.020  1.331
 6RF  C19  N4   aromatic  1.339  0.020  1.339
 6RF  C19  C20  aromatic  1.416  0.020  1.416
 6RF  C17  C16  aromatic  1.388  0.020  1.388
 6RF  N4   C22  aromatic  1.320  0.020  1.320
 6RF  N8   C27  triple    1.156  0.020  1.156
 6RF  C27  C20  single    1.408  0.020  1.408
 6RF  C20  C21  aromatic  1.411  0.020  1.411
 6RF  C22  N3   aromatic  1.318  0.020  1.318
 6RF  C21  N3   aromatic  1.341  0.020  1.341
 6RF  C21  N5   single    1.331  0.020  1.331
 6RF  C23  H1   single    0.970  0.020  1.090
 6RF  C23  H2   single    0.970  0.020  1.090
 6RF  C24  H3   single    0.970  0.020  1.090
 6RF  C24  H4   single    0.970  0.020  1.090
 6RF  N7   H5   single    0.890  0.020  1.040
 6RF  C25  H7   single    0.970  0.020  1.090
 6RF  C25  H8   single    0.970  0.020  1.090
 6RF  C26  H9   single    0.970  0.020  1.090
 6RF  C26  H10  single    0.970  0.020  1.090
 6RF  C14  H11  single    0.930  0.020  1.080
 6RF  C15  H12  single    0.930  0.020  1.080
 6RF  C16  H13  single    0.930  0.020  1.080
 6RF  C17  H14  single    0.930  0.020  1.080
 6RF  C18  H15  single    0.930  0.020  1.080
 6RF  C3   H16  single    0.930  0.020  1.080
 6RF  C5   H17  single    0.930  0.020  1.080
 6RF  C6   H18  single    0.930  0.020  1.080
 6RF  C10  H19  single    0.970  0.020  1.090
 6RF  C11  H20  single    0.970  0.020  1.090
 6RF  C11  H21  single    0.970  0.020  1.090
 6RF  C11  H22  single    0.970  0.020  1.090
 6RF  N2   H23  single    0.860  0.020  1.020
 6RF  C22  H24  single    0.930  0.020  1.080
 6RF  N5   H25  single    0.860  0.020  1.020
 6RF  N5   H26  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
 6RF  H2   C23  H1   107.93  3.000
 6RF  H2   C23  N6   108.19  3.000
 6RF  H1   C23  N6   109.75  3.000
 6RF  H2   C23  C24  109.89  3.000
 6RF  H1   C23  C24  111.03  3.000
 6RF  N6   C23  C24  109.99  3.000
 6RF  H4   C24  H3   107.09  3.000
 6RF  H4   C24  N7   108.57  3.000
 6RF  H3   C24  N7   109.27  3.000
 6RF  H4   C24  C23  108.95  3.000
 6RF  H3   C24  C23  109.23  3.000
 6RF  N7   C24  C23  113.52  3.000
 6RF  H5   N7   C25  109.39  3.000
 6RF  H5   N7   C24  109.49  3.000
 6RF  C25  N7   C24  111.25  3.000
 6RF  H8   C25  H7   107.18  3.000
 6RF  H8   C25  C26  108.71  3.000
 6RF  H7   C25  C26  109.08  3.000
 6RF  H8   C25  N7   108.49  3.000
 6RF  H7   C25  N7   109.43  3.000
 6RF  C26  C25  N7   113.74  3.000
 6RF  H10  C26  H9   107.41  3.000
 6RF  H10  C26  N6   110.75  3.000
 6RF  H9   C26  N6   108.84  3.000
 6RF  H10  C26  C25  109.95  3.000
 6RF  H9   C26  C25  110.17  3.000
 6RF  N6   C26  C25  109.69  3.000
 6RF  C13  N6   C26  125.16  3.000
 6RF  C26  N6   C23  113.52  3.000
 6RF  C13  N6   C23  121.27  3.000
 6RF  C9   C13  O1   118.23  3.000
 6RF  C9   C13  N6   117.04  3.000
 6RF  O1   C13  N6   124.73  3.000
 6RF  C2   C9   C8   120.26  3.000
 6RF  C8   C9   C13  120.00  3.000
 6RF  C2   C9   C13  119.65  3.000
 6RF  C7   C8   C12  121.85  3.000
 6RF  C12  C8   C9   120.22  3.000
 6RF  C7   C8   C9   117.91  3.000
 6RF  C18  C12  C14  119.24  3.000
 6RF  C18  C12  C8   120.44  3.000
 6RF  C14  C12  C8   120.31  3.000
 6RF  H11  C14  C15  119.66  3.000
 6RF  H11  C14  C12  119.94  3.000
 6RF  C15  C14  C12  120.39  3.000
 6RF  H12  C15  C16  120.26  3.000
 6RF  H12  C15  C14  119.65  3.000
 6RF  C16  C15  C14  120.09  3.000
 6RF  H13  C16  C17  120.11  3.000
 6RF  H13  C16  C15  120.11  3.000
 6RF  C17  C16  C15  119.78  3.000
 6RF  H14  C17  C18  119.64  3.000
 6RF  H14  C17  C16  120.17  3.000
 6RF  C18  C17  C16  120.19  3.000
 6RF  H15  C18  C17  119.80  3.000
 6RF  H15  C18  C12  119.90  3.000
 6RF  C17  C18  C12  120.30  3.000
 6RF  C1   C2   C3   119.66  3.000
 6RF  C1   C2   C9   117.02  3.000
 6RF  C3   C2   C9   123.30  3.000
 6RF  H16  C3   C4   119.99  3.000
 6RF  H16  C3   C2   121.45  3.000
 6RF  C4   C3   C2   118.56  3.000
 6RF  C5   C4   F1   117.71  3.000
 6RF  C5   C4   C3   122.91  3.000
 6RF  F1   C4   C3   119.39  3.000
 6RF  H17  C5   C6   121.11  3.000
 6RF  H17  C5   C4   119.93  3.000
 6RF  C6   C5   C4   118.96  3.000
 6RF  H18  C6   C1   118.77  3.000
 6RF  H18  C6   C5   120.71  3.000
 6RF  C1   C6   C5   120.51  3.000
 6RF  N1   C1   C6   118.70  3.000
 6RF  N1   C1   C2   121.89  3.000
 6RF  C6   C1   C2   119.41  3.000
 6RF  C7   N1   C1   120.20  3.000
 6RF  C10  C7   N1   116.48  3.000
 6RF  C10  C7   C8   120.77  3.000
 6RF  N1   C7   C8   122.71  3.000
 6RF  H19  C10  N2   108.41  3.000
 6RF  H19  C10  C11  108.77  3.000
 6RF  N2   C10  C11  111.66  3.000
 6RF  H19  C10  C7   109.59  3.000
 6RF  N2   C10  C7   108.26  3.000
 6RF  C11  C10  C7   110.13  3.000
 6RF  H22  C11  H21  108.41  3.000
 6RF  H22  C11  H20  107.84  3.000
 6RF  H21  C11  H20  108.68  3.000
 6RF  H22  C11  C10  111.26  3.000
 6RF  H21  C11  C10  110.67  3.000
 6RF  H20  C11  C10  109.90  3.000
 6RF  H23  N2   C19  120.49  3.000
 6RF  H23  N2   C10  115.20  3.000
 6RF  C19  N2   C10  124.27  3.000
 6RF  C20  C19  N4   120.32  3.000
 6RF  C20  C19  N2   121.24  3.000
 6RF  N4   C19  N2   118.44  3.000
 6RF  C22  N4   C19  116.55  3.000
 6RF  H24  C22  N3   115.68  3.000
 6RF  H24  C22  N4   115.60  3.000
 6RF  N3   C22  N4   128.72  3.000
 6RF  C21  N3   C22  116.41  3.000
 6RF  C20  C21  N5   122.26  3.000
 6RF  N5   C21  N3   117.26  3.000
 6RF  C20  C21  N3   120.49  3.000
 6RF  H26  N5   H25  117.72  3.000
 6RF  H26  N5   C21  122.86  3.000
 6RF  H25  N5   C21  119.34  3.000
 6RF  C27  C20  C21  121.30  3.000
 6RF  C21  C20  C19  117.51  3.000
 6RF  C27  C20  C19  121.19  3.000
 6RF  N8   C27  C20  180.00  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
 6RF  CONST_01  C4   C3   C2   C9   180.00   0.0  0
 6RF  CONST_02  C6   C1   C2   C9   180.00   0.0  0
 6RF  CONST_03  N1   C1   C2   C9     0.00   0.0  0
 6RF  CONST_04  N1   C7   C8   C9     0.00   0.0  0
 6RF  CONST_07  C3   C2   C9   C8   180.00   0.0  0
 6RF  CONST_08  C1   C2   C9   C8     0.00   0.0  0
 6RF  CONST_09  C1   N1   C7   C8     0.00   0.0  0
 6RF  CONST_10  C15  C14  C12  C8   180.00   0.0  0
 6RF  CONST_11  C17  C18  C12  C8   180.00   0.0  0
 6RF  CONST_12  C2   C9   C8   C12  180.00   0.0  0
 6RF  CONST_13  N1   C7   C8   C12  180.00   0.0  0
 6RF  CONST_14  C16  C15  C14  C12    0.00   0.0  0
 6RF  CONST_15  C16  C17  C18  C12    0.00   0.0  0
 6RF  CONST_17  C17  C18  C12  C14    0.00   0.0  0
 6RF  CONST_18  C17  C16  C15  C14    0.00   0.0  0
 6RF  CONST_19  C18  C12  C14  C15    0.00   0.0  0
 6RF  CONST_20  C18  C17  C16  C15    0.00   0.0  0
 6RF  CONST_22  C5   C4   C3   C2     0.00   0.0  0
 6RF  CONST_23  C5   C6   C1   C2     0.00   0.0  0
 6RF  CONST_24  C7   N1   C1   C2     0.00   0.0  0
 6RF  CONST_25  C7   C8   C9   C2     0.00   0.0  0
 6RF  CONST_26  C6   C5   C4   C3     0.00   0.0  0
 6RF  CONST_27  C6   C1   C2   C3     0.00   0.0  0
 6RF  CONST_28  N1   C1   C2   C3   180.00   0.0  0
 6RF  CONST_29  C1   C6   C5   C4     0.00   0.0  0
 6RF  CONST_30  C1   C2   C3   C4     0.00   0.0  0
 6RF  CONST_31  N1   C1   C6   C5   180.00   0.0  0
 6RF  CONST_32  C7   N1   C1   C6   180.00   0.0  0
 6RF  CONST_33  N3   C22  N4   C19    0.00   0.0  0
 6RF  CONST_34  N3   C21  C20  C19    0.00   0.0  0
 6RF  CONST_35  C21  C20  C19  N4     0.00   0.0  0
 6RF  CONST_36  C21  N3   C22  N4     0.00   0.0  0
 6RF  CONST_37  C20  C19  N4   C22    0.00   0.0  0
 6RF  CONST_38  C20  C21  N3   C22    0.00   0.0  0
 6RF  CONST_39  C3   C2   C9   C13    0.00   0.0  0
 6RF  CONST_40  C1   C2   C9   C13  180.00   0.0  0
 6RF  CONST_41  C7   C8   C9   C13  180.00   0.0  0
 6RF  CONST_42  C12  C8   C9   C13    0.00   0.0  0
 6RF  CONST_43  C10  C7   C8   C9   180.00   0.0  0
 6RF  CONST_44  C10  C7   C8   C12    0.00   0.0  0
 6RF  CONST_45  F1   C4   C3   C2   180.00   0.0  0
 6RF  CONST_46  C6   C5   C4   F1   180.00   0.0  0
 6RF  CONST_47  C10  C7   N1   C1   180.00   0.0  0
 6RF  CONST_48  C22  N4   C19  N2   180.00   0.0  0
 6RF  CONST_49  C21  C20  C19  N2   180.00   0.0  0
 6RF  CONST_50  N5   C21  C20  C19  180.00   0.0  0
 6RF  CONST_51  C27  C20  C19  N4   180.00   0.0  0
 6RF  CONST_52  N5   C21  N3   C22  180.00   0.0  0
 6RF  CONST_53  C27  C20  C21  N3   180.00   0.0  0
 6RF  CONST_54  C9   C13  N6   C23  180.00   0.0  0
 6RF  CONST_55  C9   C13  N6   C26    0.00   0.0  0
 6RF  CONST_56  H16  C3   C2   C9     0.00   0.0  0
 6RF  CONST_57  H11  C14  C12  C8     0.00   0.0  0
 6RF  CONST_58  H15  C18  C12  C8     0.00   0.0  0
 6RF  CONST_59  H12  C15  C14  C12  180.00   0.0  0
 6RF  CONST_60  H14  C17  C18  C12  180.00   0.0  0
 6RF  CONST_61  H13  C16  C15  C14  180.00   0.0  0
 6RF  CONST_62  H18  C6   C1   C2   180.00   0.0  0
 6RF  CONST_63  H17  C5   C4   C3   180.00   0.0  0
 6RF  CONST_64  H24  C22  N4   C19  180.00   0.0  0
 6RF  CONST_65  O1   C13  N6   C23    0.00   0.0  0
 6RF  CONST_66  O1   C13  N6   C26  180.00   0.0  0
 6RF  CONST_67  N4   C19  N2   C10    0.00   0.0  0
 6RF  CONST_68  C20  C19  N2   C10  180.00   0.0  0
 6RF  CONST_69  H23  N2   C19  N4   180.00   0.0  0
 6RF  CONST_70  H25  N5   C21  N3     0.00   0.0  0
 6RF  CONST_71  H26  N5   C21  N3   180.00   0.0  0
 6RF  Var_01    C25  C26  N6   C23   54.92  30.0  1
 6RF  Var_02    C25  N7   C24  C23  -51.89  30.0  1
 6RF  Var_03    C26  N6   C23  C24  -54.99  30.0  1
 6RF  Var_04    C26  C25  N7   C24   52.10  30.0  1
 6RF  Var_05    N6   C23  C24  N7    52.97  30.0  1
 6RF  Var_06    N6   C26  C25  N7   -53.19  30.0  1
 6RF  Var_07    C2   C9   C13  N6   101.30  30.0  2

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
 6RF  chir_01  C10  C7  C11  N2  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
 6RF  plan-1  C8   0.020
 6RF  plan-1  C12  0.020
 6RF  plan-1  C14  0.020
 6RF  plan-1  C15  0.020
 6RF  plan-1  C16  0.020
 6RF  plan-1  C17  0.020
 6RF  plan-1  C18  0.020
 6RF  plan-1  H11  0.020
 6RF  plan-1  H12  0.020
 6RF  plan-1  H13  0.020
 6RF  plan-1  H14  0.020
 6RF  plan-1  H15  0.020
 6RF  plan-2  N2   0.020
 6RF  plan-2  C19  0.020
 6RF  plan-2  N4   0.020
 6RF  plan-2  C22  0.020
 6RF  plan-2  N3   0.020
 6RF  plan-2  C21  0.020
 6RF  plan-2  N5   0.020
 6RF  plan-2  C20  0.020
 6RF  plan-2  C27  0.020
 6RF  plan-2  N8   0.020
 6RF  plan-2  H24  0.020
 6RF  plan-3  C13  0.020
 6RF  plan-3  C9   0.020
 6RF  plan-3  C8   0.020
 6RF  plan-3  C12  0.020
 6RF  plan-3  C2   0.020
 6RF  plan-3  C3   0.020
 6RF  plan-3  C4   0.020
 6RF  plan-3  F1   0.020
 6RF  plan-3  C5   0.020
 6RF  plan-3  C6   0.020
 6RF  plan-3  C1   0.020
 6RF  plan-3  N1   0.020
 6RF  plan-3  C7   0.020
 6RF  plan-3  C10  0.020
 6RF  plan-3  H16  0.020
 6RF  plan-3  H17  0.020
 6RF  plan-3  H18  0.020
 6RF  plan-4  C10  0.020
 6RF  plan-4  N2   0.020
 6RF  plan-4  C19  0.020
 6RF  plan-4  H23  0.020
 6RF  plan-5  C21  0.020
 6RF  plan-5  N5   0.020
 6RF  plan-5  H25  0.020
 6RF  plan-5  H26  0.020
 6RF  plan-6  C23  0.020
 6RF  plan-6  C26  0.020
 6RF  plan-6  N6   0.020
 6RF  plan-6  C13  0.020
 6RF  plan-6  O1   0.020
 6RF  plan-6  C9   0.020

