# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Sun May  3 03:01:59 2020
#   Inital geometry file: a 151 line input string
#   Ligand name: 6-chloro-2-(2,6-diazaspiro[3.3]heptan-2-yl)-1-[(4-fluoro-3,5-dimethylphenyl)methyl]-4-(4-methylpiperazin-1-yl)-1H-benzimidazole
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CN1CCN(CC1)c2cc(Cl)cc3n(Cc4cc(C)c(F)c(C)c4)c(nc23)N5CC6(CNC6)C5
#
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
 FWA  FWA  6-chloro-2-(2,6-diazaspiro[3.3]heptan-2-yl)-1-[(4-fluoro-3,5-dimethylphenyl)methyl]-4-(4-methylpiperazin-1-yl)-1H-benzimidazole  ligand  66  34  .  2022-07-25  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_FWA
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
 FWA  N1   N   NT    0  -0.498  -3.5916  -0.2716  -0.4153
 FWA  N3   N   N     0  -0.515   1.0453   2.1889   0.4865
 FWA  C4   C   CH2   0  -0.287  -4.7672  -0.0697  -2.5337
 FWA  C5   C   CR6   0   0.191  -2.5913  -0.9022   0.3639
 FWA  C6   C   CR16  0  -0.261  -2.7600  -2.1692   0.9196
 FWA  C7   C   CR6   0  -0.068  -1.7524  -2.7553   1.6809
 FWA  C8   C   CR16  0  -0.296  -0.5415  -2.1282   1.9318
 FWA  C10  C   CR56  0   0.120  -1.3818  -0.2487   0.5957
 FWA  C13  C   C     0  -0.115   1.5271   4.2187   0.6939
 FWA  C15  C   C     0  -0.260   2.6634   4.9685  -0.0091
 FWA  C20  C   CR6   0  -0.072   4.5113  -0.3159  -1.0227
 FWA  C21  C   CH3   0  -0.715   5.4752   0.6047  -1.7089
 FWA  C22  C   CR6   0   0.499   4.3329  -1.6198  -1.4540
 FWA  N    N   NT    0  -0.412  -6.0114   0.1700  -1.8299
 FWA  C    C   CH3   0  -0.518  -6.9388   0.9291  -2.6359
 FWA  C1   C   CH2   0  -0.286  -5.7566   0.8160  -0.5580
 FWA  C11  C   CR5   0   0.689   0.2465   1.1140   0.6885
 FWA  C12  C   C     0  -0.255   0.5413   3.4037  -0.1547
 FWA  C14  C   C     0  -0.268   1.1277   5.5776   1.2640
 FWA  C16  C   C     0  -0.302   1.7641   2.9548   1.5187
 FWA  C18  C   CR6   0   0.165   2.8566  -0.7642   0.6966
 FWA  C19  C   CR16  0  -0.345   3.7508   0.0930   0.0689
 FWA  C2   C   CH2   0  -0.294  -4.8360  -0.0319   0.2976
 FWA  C23  C   CR6   0  -0.069   3.4618  -2.5231  -0.8638
 FWA  C25  C   CR16  0  -0.346   2.7275  -2.0667   0.2245
 FWA  C3   C   CH2   0  -0.293  -3.8307  -0.9185  -1.6956
 FWA  C9   C   CR56  0   0.355  -0.3895  -0.8720   1.3719
 FWA  N2   N   N     0  -0.499  -0.9563   0.9897   0.1890
 FWA  N4   N   N     0  -0.610   1.9286   6.2230   0.2129
 FWA  N5   N   NR5   0  -0.571   0.6520   0.0293   1.4234
 FWA  CL   CL  CL    0  -0.142  -2.0203  -4.3411   2.3439
 FWA  H1   H   HCH2  0   0.237  -4.9816  -0.5912  -3.4699
 FWA  H2   H   HCH2  0   0.190  -4.2606   0.8751  -2.7982
 FWA  H3   H   HCR6  0   0.268  -3.6855  -2.7072   0.7573
 FWA  H4   H   HCR6  0   0.287   0.2264  -2.6035   2.5269
 FWA  H5   H   H     0   0.220   3.6034   4.8926   0.5492
 FWA  H6   H   H     0   0.223   2.8567   4.7166  -1.0556
 FWA  H7   H   HCH2  0   0.298   1.9342  -1.0521   2.6185
 FWA  H8   H   HCH2  0   0.299   2.4486   0.5820   2.3295
 FWA  H9   H   HCH3  0   0.252   6.4923   0.2111  -1.6932
 FWA  H10  H   HCH3  0   0.252   5.2047   0.7618  -2.7540
 FWA  H11  H   HCH3  0   0.247   5.4894   1.5777  -1.2209
 FWA  H12  H   HCH3  0   0.252   4.2692  -4.4727  -1.3070
 FWA  H13  H   HCH3  0   0.250   2.5812  -4.4714  -0.8111
 FWA  H14  H   HCH3  0   0.252   3.0270  -3.9397  -2.4283
 FWA  H16  H   HCH3  0   0.233  -7.1562   0.3945  -3.5621
 FWA  H17  H   HCH3  0   0.232  -7.8787   1.0643  -2.0984
 FWA  H18  H   HCH3  0   0.191  -6.5603   1.9274  -2.9061
 FWA  H19  H   HCH2  0   0.190  -5.3071   1.8160  -0.6909
 FWA  H20  H   HCH2  0   0.236  -6.7044   0.9576  -0.0328
 FWA  H21  H   H     0   0.246   0.6734   3.4291  -1.2380
 FWA  H22  H   H     0   0.238  -0.5065   3.6077   0.0837
 FWA  H23  H   H     0   0.223   0.0625   5.8243   1.2609
 FWA  H24  H   H     0   0.221   1.5149   5.7205   2.2794
 FWA  H25  H   H     0   0.257   1.2540   2.9616   2.4867
 FWA  H26  H   H     0   0.246   2.8062   2.6669   1.6691
 FWA  H27  H   HCR6  0   0.248   3.8760   1.1057   0.4315
 FWA  H28  H   HCH2  0   0.199  -5.3518  -0.9675   0.5665
 FWA  H29  H   HCH2  0   0.243  -4.6170   0.4965   1.2271
 FWA  H30  H   HCR6  0   0.255   2.0435  -2.7532   0.7103
 FWA  H31  H   HCH2  0   0.243  -2.8807  -1.0323  -2.2207
 FWA  H32  H   HCH2  0   0.199  -4.2629  -1.9249  -1.5761
 FWA  H33  H   H     0   0.345   2.4970   6.9980   0.5280
 FWA  C17  C   CH2   0  -0.464   2.0066  -0.2871   1.8457
 FWA  F    F   F     0  -0.310   5.0551  -2.0402  -2.5105
 FWA  C24  C   CH3   0  -0.718   3.3295  -3.9237  -1.3807

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
 FWA  N4   C15  single    1.471  0.020  1.471
 FWA  N4   C14  single    1.471  0.020  1.471
 FWA  C24  C23  single    1.499  0.020  1.499
 FWA  C15  C13  single    1.532  0.020  1.532
 FWA  F    C22  single    1.347  0.020  1.347
 FWA  C14  C13  single    1.527  0.020  1.527
 FWA  C23  C22  aromatic  1.387  0.020  1.387
 FWA  C23  C25  aromatic  1.390  0.020  1.390
 FWA  C22  C20  aromatic  1.385  0.020  1.385
 FWA  C13  C16  single    1.528  0.020  1.528
 FWA  C13  C12  single    1.535  0.020  1.535
 FWA  C25  C18  aromatic  1.391  0.020  1.391
 FWA  C16  N3   single    1.473  0.020  1.473
 FWA  C20  C21  single    1.499  0.020  1.499
 FWA  C20  C19  aromatic  1.392  0.020  1.392
 FWA  C12  N3   single    1.463  0.020  1.463
 FWA  C18  C19  aromatic  1.389  0.020  1.389
 FWA  C18  C17  single    1.507  0.020  1.507
 FWA  N3   C11  single    1.354  0.020  1.354
 FWA  C17  N5   single    1.454  0.020  1.454
 FWA  C11  N5   aromatic  1.372  0.020  1.372
 FWA  C11  N2   aromatic  1.308  0.020  1.308
 FWA  N5   C9   aromatic  1.378  0.020  1.378
 FWA  N2   C10  aromatic  1.371  0.020  1.371
 FWA  C9   C10  aromatic  1.406  0.020  1.406
 FWA  C9   C8   aromatic  1.384  0.020  1.384
 FWA  C10  C5   aromatic  1.394  0.020  1.394
 FWA  C8   C7   aromatic  1.387  0.020  1.387
 FWA  C3   C4   single    1.516  0.020  1.516
 FWA  C3   N1   single    1.454  0.020  1.454
 FWA  C5   N1   single    1.416  0.020  1.416
 FWA  C5   C6   aromatic  1.394  0.020  1.394
 FWA  C4   N    single    1.449  0.020  1.449
 FWA  C7   C6   aromatic  1.392  0.020  1.392
 FWA  C7   CL   single    1.740  0.020  1.740
 FWA  N1   C2   single    1.454  0.020  1.454
 FWA  N    C    single    1.444  0.020  1.444
 FWA  N    C1   single    1.449  0.020  1.449
 FWA  C2   C1   single    1.516  0.020  1.516
 FWA  C4   H1   single    0.970  0.020  1.090
 FWA  C4   H2   single    0.970  0.020  1.090
 FWA  C6   H3   single    0.930  0.020  1.080
 FWA  C8   H4   single    0.930  0.020  1.080
 FWA  C15  H5   single    0.970  0.020  1.090
 FWA  C15  H6   single    0.970  0.020  1.090
 FWA  C17  H7   single    0.970  0.020  1.090
 FWA  C17  H8   single    0.970  0.020  1.090
 FWA  C21  H9   single    0.970  0.020  1.090
 FWA  C21  H10  single    0.970  0.020  1.090
 FWA  C21  H11  single    0.970  0.020  1.090
 FWA  C24  H12  single    0.970  0.020  1.090
 FWA  C24  H13  single    0.970  0.020  1.090
 FWA  C24  H14  single    0.970  0.020  1.090
 FWA  C    H16  single    0.970  0.020  1.090
 FWA  C    H17  single    0.970  0.020  1.090
 FWA  C    H18  single    0.970  0.020  1.090
 FWA  C1   H19  single    0.970  0.020  1.090
 FWA  C1   H20  single    0.970  0.020  1.090
 FWA  C12  H21  single    0.970  0.020  1.090
 FWA  C12  H22  single    0.970  0.020  1.090
 FWA  C14  H23  single    0.970  0.020  1.090
 FWA  C14  H24  single    0.970  0.020  1.090
 FWA  C16  H25  single    0.970  0.020  1.090
 FWA  C16  H26  single    0.970  0.020  1.090
 FWA  C19  H27  single    0.930  0.020  1.080
 FWA  C2   H28  single    0.970  0.020  1.090
 FWA  C2   H29  single    0.970  0.020  1.090
 FWA  C25  H30  single    0.930  0.020  1.080
 FWA  C3   H31  single    0.970  0.020  1.090
 FWA  C3   H32  single    0.970  0.020  1.090
 FWA  N4   H33  single    0.890  0.020  1.040

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
 FWA  C3   N1   C2   111.36  3.000
 FWA  C2   N1   C5   114.09  3.000
 FWA  C3   N1   C5   113.73  3.000
 FWA  C16  N3   C12   92.49  3.000
 FWA  C12  N3   C11  121.41  3.000
 FWA  C16  N3   C11  126.59  3.000
 FWA  H2   C4   H1   107.04  3.000
 FWA  H2   C4   C3   109.15  3.000
 FWA  H1   C4   C3   109.12  3.000
 FWA  H2   C4   N    111.63  3.000
 FWA  H1   C4   N    109.05  3.000
 FWA  C3   C4   N    110.75  3.000
 FWA  C10  C5   C6   117.70  3.000
 FWA  C6   C5   N1   122.60  3.000
 FWA  C10  C5   N1   119.70  3.000
 FWA  H3   C6   C7   119.44  3.000
 FWA  H3   C6   C5   119.69  3.000
 FWA  C7   C6   C5   120.87  3.000
 FWA  CL   C7   C8   118.54  3.000
 FWA  CL   C7   C6   118.74  3.000
 FWA  C8   C7   C6   122.72  3.000
 FWA  H4   C8   C9   122.93  3.000
 FWA  H4   C8   C7   121.40  3.000
 FWA  C9   C8   C7   115.68  3.000
 FWA  N2   C10  C9   110.20  3.000
 FWA  C9   C10  C5   119.76  3.000
 FWA  N2   C10  C5   130.04  3.000
 FWA  C16  C13  C14  125.12  3.000
 FWA  C16  C13  C12   87.64  3.000
 FWA  C14  C13  C12  120.73  3.000
 FWA  C12  C13  C15  118.85  3.000
 FWA  C16  C13  C15  122.52  3.000
 FWA  C14  C13  C15   85.97  3.000
 FWA  H6   C15  H5   108.65  3.000
 FWA  H6   C15  N4   115.42  3.000
 FWA  H5   C15  N4   114.25  3.000
 FWA  H6   C15  C13  117.22  3.000
 FWA  H5   C15  C13  111.62  3.000
 FWA  N4   C15  C13   88.72  3.000
 FWA  C19  C20  C22  116.77  3.000
 FWA  C19  C20  C21  122.00  3.000
 FWA  C22  C20  C21  121.23  3.000
 FWA  H11  C21  H10  107.69  3.000
 FWA  H11  C21  H9   107.70  3.000
 FWA  H10  C21  H9   107.28  3.000
 FWA  H11  C21  C20  110.61  3.000
 FWA  H10  C21  C20  111.56  3.000
 FWA  H9   C21  C20  111.80  3.000
 FWA  F    C22  C23  117.85  3.000
 FWA  C23  C22  C20  124.18  3.000
 FWA  F    C22  C20  117.97  3.000
 FWA  C1   N    C    111.62  3.000
 FWA  C1   N    C4   110.43  3.000
 FWA  C    N    C4   111.54  3.000
 FWA  H18  C    H17  107.73  3.000
 FWA  H18  C    H16  107.72  3.000
 FWA  H17  C    H16  107.89  3.000
 FWA  H18  C    N    113.12  3.000
 FWA  H17  C    N    110.08  3.000
 FWA  H16  C    N    110.13  3.000
 FWA  H20  C1   H19  107.07  3.000
 FWA  H20  C1   C2   109.15  3.000
 FWA  H19  C1   C2   109.09  3.000
 FWA  H20  C1   N    109.09  3.000
 FWA  H19  C1   N    111.69  3.000
 FWA  C2   C1   N    110.66  3.000
 FWA  N5   C11  N2   113.65  3.000
 FWA  N2   C11  N3   124.11  3.000
 FWA  N5   C11  N3   122.23  3.000
 FWA  H22  C12  H21  109.14  3.000
 FWA  H22  C12  C13  113.31  3.000
 FWA  H21  C12  C13  117.30  3.000
 FWA  H22  C12  N3   112.91  3.000
 FWA  H21  C12  N3   114.36  3.000
 FWA  C13  C12  N3    88.70  3.000
 FWA  H24  C14  H23  108.50  3.000
 FWA  H24  C14  N4   114.36  3.000
 FWA  H23  C14  N4   115.44  3.000
 FWA  H24  C14  C13  111.69  3.000
 FWA  H23  C14  C13  117.04  3.000
 FWA  N4   C14  C13   88.92  3.000
 FWA  H26  C16  H25  108.95  3.000
 FWA  H26  C16  C13  116.15  3.000
 FWA  H25  C16  C13  113.59  3.000
 FWA  H26  C16  N3   115.18  3.000
 FWA  H25  C16  N3   113.31  3.000
 FWA  C13  C16  N3    88.63  3.000
 FWA  C25  C18  C19  118.96  3.000
 FWA  C19  C18  C17  120.83  3.000
 FWA  C25  C18  C17  120.18  3.000
 FWA  H27  C19  C18  120.02  3.000
 FWA  H27  C19  C20  118.30  3.000
 FWA  C18  C19  C20  121.67  3.000
 FWA  H29  C2   H28  107.29  3.000
 FWA  H29  C2   C1   109.37  3.000
 FWA  H28  C2   C1   109.17  3.000
 FWA  H29  C2   N1   109.01  3.000
 FWA  H28  C2   N1   112.35  3.000
 FWA  C1   C2   N1   109.59  3.000
 FWA  C25  C23  C24  122.02  3.000
 FWA  C25  C23  C22  116.82  3.000
 FWA  C24  C23  C22  121.16  3.000
 FWA  H30  C25  C23  118.45  3.000
 FWA  H30  C25  C18  119.95  3.000
 FWA  C23  C25  C18  121.60  3.000
 FWA  H32  C3   H31  107.37  3.000
 FWA  H32  C3   C4   109.21  3.000
 FWA  H31  C3   C4   109.27  3.000
 FWA  H32  C3   N1   112.04  3.000
 FWA  H31  C3   N1   109.07  3.000
 FWA  C4   C3   N1   109.82  3.000
 FWA  N5   C9   C10  105.31  3.000
 FWA  C10  C9   C8   123.26  3.000
 FWA  N5   C9   C8   131.42  3.000
 FWA  C11  N2   C10  104.94  3.000
 FWA  H33  N4   C14  114.81  3.000
 FWA  H33  N4   C15  114.83  3.000
 FWA  C14  N4   C15   90.32  3.000
 FWA  C9   N5   C11  105.89  3.000
 FWA  C9   N5   C17  124.94  3.000
 FWA  C11  N5   C17  127.10  3.000
 FWA  H8   C17  H7   105.80  3.000
 FWA  H8   C17  N5   109.50  3.000
 FWA  H7   C17  N5   107.27  3.000
 FWA  H8   C17  C18  111.27  3.000
 FWA  H7   C17  C18  110.85  3.000
 FWA  N5   C17  C18  111.91  3.000
 FWA  H14  C24  H13  107.74  3.000
 FWA  H14  C24  H12  107.24  3.000
 FWA  H13  C24  H12  107.68  3.000
 FWA  H14  C24  C23  111.69  3.000
 FWA  H13  C24  C23  110.52  3.000
 FWA  H12  C24  C23  111.78  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
 FWA  CONST_01  C11  N2   C10  C5    180.00   0.0  0
 FWA  CONST_02  N5   C9   C10  C5    180.00   0.0  0
 FWA  CONST_03  C8   C9   C10  C5      0.00   0.0  0
 FWA  CONST_04  C8   C7   C6   C5      0.00   0.0  0
 FWA  CONST_05  N2   C10  C5   C6    180.00   0.0  0
 FWA  CONST_06  C9   C10  C5   C6      0.00   0.0  0
 FWA  CONST_07  C9   C8   C7   C6      0.00   0.0  0
 FWA  CONST_08  N5   C9   C8   C7    180.00   0.0  0
 FWA  CONST_09  C10  C9   C8   C7      0.00   0.0  0
 FWA  CONST_10  C10  C5   C6   C7      0.00   0.0  0
 FWA  CONST_11  C11  N5   C9   C8    180.00   0.0  0
 FWA  CONST_12  N2   C10  C9   C8    180.00   0.0  0
 FWA  CONST_13  N5   C11  N2   C10     0.00   0.0  0
 FWA  CONST_14  C11  N5   C9   C10     0.00   0.0  0
 FWA  CONST_15  C25  C23  C22  C20     0.00   0.0  0
 FWA  CONST_16  C25  C18  C19  C20     0.00   0.0  0
 FWA  CONST_17  C18  C25  C23  C22     0.00   0.0  0
 FWA  CONST_18  C18  C19  C20  C22     0.00   0.0  0
 FWA  CONST_19  C9   C10  N2   C11     0.00   0.0  0
 FWA  CONST_20  C23  C22  C20  C19     0.00   0.0  0
 FWA  CONST_21  C23  C25  C18  C19     0.00   0.0  0
 FWA  CONST_22  N2   C11  N5   C9      0.00   0.0  0
 FWA  CONST_23  N5   C9   C10  N2      0.00   0.0  0
 FWA  CONST_24  N2   C10  C5   N1      0.00   0.0  0
 FWA  CONST_25  C9   C10  C5   N1    180.00   0.0  0
 FWA  CONST_26  C7   C6   C5   N1    180.00   0.0  0
 FWA  CONST_27  C9   N5   C11  N3    180.00   0.0  0
 FWA  CONST_28  C10  N2   C11  N3    180.00   0.0  0
 FWA  CONST_29  C17  N5   C11  N3      0.00   0.0  0
 FWA  CONST_30  CL   C7   C6   C5    180.00   0.0  0
 FWA  CONST_33  C23  C25  C18  C17   180.00   0.0  0
 FWA  CONST_34  C20  C19  C18  C17   180.00   0.0  0
 FWA  CONST_36  C24  C23  C22  C20   180.00   0.0  0
 FWA  CONST_37  C23  C22  C20  C21   180.00   0.0  0
 FWA  CONST_38  C18  C19  C20  C21   180.00   0.0  0
 FWA  CONST_39  C18  C25  C23  C24   180.00   0.0  0
 FWA  CONST_40  F    C22  C20  C19   180.00   0.0  0
 FWA  CONST_41  F    C22  C23  C25   180.00   0.0  0
 FWA  CONST_42  CL   C7   C8   C9    180.00   0.0  0
 FWA  CONST_43  H3   C6   C5   N1      0.00   0.0  0
 FWA  CONST_44  H4   C8   C7   C6    180.00   0.0  0
 FWA  CONST_45  H30  C25  C23  C22   180.00   0.0  0
 FWA  CONST_46  H27  C19  C20  C22   180.00   0.0  0
 FWA  Var_01    N    C4   C3   N1    -56.93  30.0  1
 FWA  Var_02    N    C1   C2   N1     57.65  30.0  1
 FWA  Var_03    C15  C13  C16  N3   -111.41  30.0  3
 FWA  Var_04    C5   N1   C3   C4   -172.10  30.0  1
 FWA  Var_05    C2   C1   N    C4    -58.13  30.0  1
 FWA  Var_06    C1   C2   N1   C5    171.98  30.0  1
 FWA  Var_07    C3   N1   C5   C6    -67.91  30.0  2
 FWA  Var_08    C14  N4   C15  C13    18.79  30.0  1
 FWA  Var_09    C3   C4   N    C1     57.74  30.0  1
 FWA  Var_10    N4   C15  C13  C12   104.97  30.0  1
 FWA  Var_11    N5   C11  N3   C12  -172.23  30.0  2
 FWA  Var_12    C18  C17  N5   C11   -72.99  30.0  1
 FWA  Var_13    N5   C17  C18  C19   100.35  30.0  2
 FWA  Var_14    H16  C    N    C4     59.10  30.0  3
 FWA  Var_15    H12  C24  C23  C22    61.73  30.0  2
 FWA  Var_16    H9   C21  C20  C22   -59.11  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
 FWA  plan-1  C20  0.020
 FWA  plan-1  C21  0.020
 FWA  plan-1  C22  0.020
 FWA  plan-1  C18  0.020
 FWA  plan-1  C19  0.020
 FWA  plan-1  C23  0.020
 FWA  plan-1  C25  0.020
 FWA  plan-1  H27  0.020
 FWA  plan-1  H30  0.020
 FWA  plan-1  C17  0.020
 FWA  plan-1  F    0.020
 FWA  plan-1  C24  0.020
 FWA  plan-2  N1   0.020
 FWA  plan-2  N3   0.020
 FWA  plan-2  C5   0.020
 FWA  plan-2  C6   0.020
 FWA  plan-2  C7   0.020
 FWA  plan-2  C8   0.020
 FWA  plan-2  C10  0.020
 FWA  plan-2  C11  0.020
 FWA  plan-2  C9   0.020
 FWA  plan-2  N2   0.020
 FWA  plan-2  N5   0.020
 FWA  plan-2  CL   0.020
 FWA  plan-2  H3   0.020
 FWA  plan-2  H4   0.020
 FWA  plan-2  C17  0.020

