# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Sat May  2 09:58:45 2020
#   Inital geometry file: a 163 line input string
#   Ligand name: (2R)-2-carbamimidamido-2-cyclohexyl-N-(2-{4-[3-(2,3-dichlorophenyl)-1H-pyrazol-5-yl]piperidin-1-yl}-2-oxoethyl)ethanamide
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: NC(=N)N[C@H](C1CCCCC1)C(=O)NCC(=O)N2CCC(CC2)c3[nH]nc(c3)c4cccc(Cl)c4Cl
#
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
 FRB  FRB  (2R)-2-carbamimidamido-2-cyclohexyl-N-(2-{4-[3-(2,3-dichlorophenyl)-1H-pyrazol-5-yl]piperidin-1-yl}-2-oxoethyl)ethanamide  ligand  69  36  .  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_FRB
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
 FRB  N1    N   N     0  -0.728    9.1070   2.1848   1.4943
 FRB  C2    C   C     0   0.529    8.0918   1.8037   0.8025
 FRB  N3    N   NH2   0  -0.827    7.7251   2.5054  -0.3116
 FRB  N4    N   NH1   0  -0.659    7.3252   0.7032   1.1075
 FRB  C5    C   CH1   0  -0.200    6.4353  -0.0534   0.2423
 FRB  C6    C   CH1   0  -0.248    6.9692  -0.3912  -1.1579
 FRB  C7    C   CH2   0  -0.421    8.3509  -1.0370  -1.0652
 FRB  C8    C   CH2   0  -0.431    8.8700  -1.4617  -2.4348
 FRB  C9    C   CH2   0  -0.431    7.8919  -2.3929  -3.1405
 FRB  C10   C   CH2   0  -0.429    6.5147  -1.7505  -3.2472
 FRB  C11   C   CH2   0  -0.427    5.9891  -1.3192  -1.8810
 FRB  C12   C   C     0   0.597    5.0718   0.6355   0.1837
 FRB  O13   O   O     0  -0.503    4.9037   1.7039  -0.3994
 FRB  N14   N   NH1   0  -0.643    4.0854   0.0087   0.8258
 FRB  C15   C   CH2   0  -0.392    2.7609   0.5562   0.9311
 FRB  C16   C   C     0   0.541    1.9249  -0.3426   1.8344
 FRB  O17   O   O     0  -0.498    2.4153  -1.3643   2.2996
 FRB  N18   N   NT    0  -0.452    0.6646   0.0471   2.0821
 FRB  C19   C   CH2   0  -0.320   -0.2244  -0.7643   2.8977
 FRB  C20   C   CH2   0  -0.413   -1.4365  -1.2087   2.0917
 FRB  C23   C   CH2   0  -0.334    0.0292   1.2300   1.5270
 FRB  C22   C   CH2   0  -0.412   -1.1751   0.8494   0.6765
 FRB  C21   C   CH1   0  -0.376   -2.1609  -0.0001   1.4853
 FRB  C24   C   CR5   0   0.486   -3.3559  -0.4076   0.6914
 FRB  N25   N   NR15  0  -0.495   -3.2822  -1.0694  -0.4814
 FRB  N26   N   N     0  -0.281   -4.4649  -1.3612  -1.0012
 FRB  C28   C   CR15  0  -0.563   -4.6994  -0.2573   0.9451
 FRB  C27   C   CR5   0   0.234   -5.3493  -0.8729  -0.1448
 FRB  C29   C   CR6   0   0.156   -6.7799  -1.1016  -0.3884
 FRB  C34   C   CR6   0  -0.098   -7.7668  -0.1450  -0.1367
 FRB  CL36  CL  CL    0  -0.098   -7.3459   1.4234   0.4406
 FRB  C30   C   CR16  0  -0.303   -7.1790  -2.3340  -0.9082
 FRB  C31   C   CR16  0  -0.237   -8.5098  -2.6136  -1.1607
 FRB  C32   C   CR16  0  -0.234   -9.4835  -1.6657  -0.8927
 FRB  C33   C   CR6   0   0.026   -9.1073  -0.4338  -0.3839
 FRB  CL35  CL  CL    0  -0.095  -10.3260   0.7444  -0.0692
 FRB  HN1   H   H     0   0.309    9.3162   1.5166   2.2270
 FRB  HN31  H   HNH2  0   0.376    8.1653   3.4076  -0.3871
 FRB  HN32  H   HNH2  0   0.395    6.7450   2.4967  -0.5606
 FRB  HN4   H   HNH1  0   0.392    7.6593   0.1836   1.9013
 FRB  H5    H   HCH1  0   0.274    6.3094  -1.0093   0.7573
 FRB  H6    H   HCH1  0   0.231    7.0603   0.5271  -1.7451
 FRB  H71   H   HCH2  0   0.238    9.0618  -0.3495  -0.6026
 FRB  H72   H   HCH2  0   0.208    8.2989  -1.9142  -0.4083
 FRB  H81   H   HCH2  0   0.210    9.0309  -0.5703  -3.0512
 FRB  H82   H   HCH2  0   0.227    9.8453  -1.9425  -2.3275
 FRB  H91   H   HCH2  0   0.227    8.2665  -2.6568  -4.1326
 FRB  H92   H   HCH2  0   0.208    7.8114  -3.3303  -2.5788
 FRB  H101  H   HCH2  0   0.211    6.5717  -0.8763  -3.9045
 FRB  H102  H   HCH2  0   0.228    5.8071  -2.4404  -3.7132
 FRB  H111  H   HCH2  0   0.212    5.8073  -2.2080  -1.2639
 FRB  H112  H   HCH2  0   0.236    5.0198  -0.8296  -2.0101
 FRB  H14   H   HNH1  0   0.407    4.2590  -0.8590   1.3119
 FRB  H151  H   HCH2  0   0.284    2.8013   1.5697   1.3398
 FRB  H152  H   HCH2  0   0.282    2.2923   0.6331  -0.0551
 FRB  H191  H   HCH2  0   0.274    0.3178  -1.6233   3.2815
 FRB  H192  H   HCH2  0   0.249   -0.5468  -0.1678   3.7575
 FRB  H201  H   HCH2  0   0.234   -1.1141  -1.8932   1.3020
 FRB  H202  H   HCH2  0   0.257   -2.1155  -1.7644   2.7413
 FRB  H231  H   HCH2  0   0.257   -0.2901   1.8718   2.3543
 FRB  H232  H   HCH2  0   0.284    0.7316   1.8100   0.9356
 FRB  H221  H   HCH2  0   0.233   -0.8288   0.3030  -0.2062
 FRB  H222  H   HCH2  0   0.261   -1.6614   1.7597   0.3218
 FRB  H21   H   HCH1  0   0.265   -2.5322   0.6137   2.3127
 FRB  H25   H   HNR5  0   0.418   -2.4501  -1.3330  -0.9857
 FRB  H28   H   HCR5  0   0.267   -5.1388   0.2088   1.8101
 FRB  H30   H   HCR6  0   0.265   -6.4248  -3.0839  -1.1028
 FRB  H31   H   HCR6  0   0.275   -8.7967  -3.5770  -1.5588
 FRB  H32   H   HCR6  0   0.290  -10.5278  -1.8772  -1.0757

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
 FRB  N1   C2    double    1.286  0.020  1.286
 FRB  N1   HN1   single    0.890  0.020  1.040
 FRB  C2   N3    single    1.367  0.020  1.367
 FRB  C2   N4    single    1.375  0.020  1.375
 FRB  N3   HN31  single    0.890  0.020  1.040
 FRB  N3   HN32  single    0.890  0.020  1.040
 FRB  N4   C5    single    1.454  0.020  1.454
 FRB  N4   HN4   single    0.890  0.020  1.040
 FRB  C5   C6    single    1.536  0.020  1.536
 FRB  C5   C12   single    1.529  0.020  1.529
 FRB  C5   H5    single    0.970  0.020  1.090
 FRB  C6   C7    single    1.528  0.020  1.528
 FRB  C6   C11   single    1.531  0.020  1.531
 FRB  C6   H6    single    0.970  0.020  1.090
 FRB  C7   C8    single    1.525  0.020  1.525
 FRB  C7   H71   single    0.970  0.020  1.090
 FRB  C7   H72   single    0.970  0.020  1.090
 FRB  C8   C9    single    1.524  0.020  1.524
 FRB  C8   H81   single    0.970  0.020  1.090
 FRB  C8   H82   single    0.970  0.020  1.090
 FRB  C9   C10   single    1.523  0.020  1.523
 FRB  C9   H91   single    0.970  0.020  1.090
 FRB  C9   H92   single    0.970  0.020  1.090
 FRB  C10  C11   single    1.526  0.020  1.526
 FRB  C10  H101  single    0.970  0.020  1.090
 FRB  C10  H102  single    0.970  0.020  1.090
 FRB  C11  H111  single    0.970  0.020  1.090
 FRB  C11  H112  single    0.970  0.020  1.090
 FRB  C12  O13   double    1.229  0.020  1.229
 FRB  C12  N14   single    1.334  0.020  1.334
 FRB  N14  C15   single    1.437  0.020  1.437
 FRB  N14  H14   single    0.860  0.020  1.020
 FRB  C15  C16   single    1.524  0.020  1.524
 FRB  C15  H151  single    0.970  0.020  1.090
 FRB  C15  H152  single    0.970  0.020  1.090
 FRB  C16  O17   double    1.225  0.020  1.225
 FRB  C16  N18   single    1.342  0.020  1.342
 FRB  N18  C19   single    1.454  0.020  1.454
 FRB  N18  C23   single    1.453  0.020  1.453
 FRB  C19  C20   single    1.522  0.020  1.522
 FRB  C19  H191  single    0.970  0.020  1.090
 FRB  C19  H192  single    0.970  0.020  1.090
 FRB  C20  C21   single    1.534  0.020  1.534
 FRB  C20  H201  single    0.970  0.020  1.090
 FRB  C20  H202  single    0.970  0.020  1.090
 FRB  C23  C22   single    1.523  0.020  1.523
 FRB  C23  H231  single    0.970  0.020  1.090
 FRB  C23  H232  single    0.970  0.020  1.090
 FRB  C22  C21   single    1.532  0.020  1.532
 FRB  C22  H221  single    0.970  0.020  1.090
 FRB  C22  H222  single    0.970  0.020  1.090
 FRB  C21  C24   single    1.491  0.020  1.491
 FRB  C21  H21   single    0.970  0.020  1.090
 FRB  C24  N25   aromatic  1.349  0.020  1.349
 FRB  C24  C28   aromatic  1.376  0.020  1.376
 FRB  N25  N26   aromatic  1.324  0.020  1.324
 FRB  N25  H25   single    0.860  0.020  1.020
 FRB  N26  C27   aromatic  1.324  0.020  1.324
 FRB  C28  C27   aromatic  1.410  0.020  1.410
 FRB  C28  H28   single    0.930  0.020  1.080
 FRB  C27  C29   single    1.469  0.020  1.469
 FRB  C29  C34   aromatic  1.397  0.020  1.397
 FRB  C29  C30   aromatic  1.396  0.020  1.396
 FRB  C34  CL36  single    1.723  0.020  1.723
 FRB  C34  C33   aromatic  1.393  0.020  1.393
 FRB  C30  C31   aromatic  1.383  0.020  1.383
 FRB  C30  H30   single    0.930  0.020  1.080
 FRB  C31  C32   aromatic  1.385  0.020  1.385
 FRB  C31  H31   single    0.930  0.020  1.080
 FRB  C32  C33   aromatic  1.385  0.020  1.385
 FRB  C32  H32   single    0.930  0.020  1.080
 FRB  C33  CL35  single    1.724  0.020  1.724

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
 FRB  HN1   N1   C2    110.88  3.000
 FRB  N4    C2   N3    116.24  3.000
 FRB  N4    C2   N1    123.90  3.000
 FRB  N3    C2   N1    119.86  3.000
 FRB  HN32  N3   HN31  114.40  3.000
 FRB  HN32  N3   C2    117.15  3.000
 FRB  HN31  N3   C2    113.83  3.000
 FRB  HN4   N4   C5    113.84  3.000
 FRB  HN4   N4   C2    113.79  3.000
 FRB  C5    N4   C2    128.73  3.000
 FRB  H5    C5   C12   108.03  3.000
 FRB  H5    C5   C6    106.09  3.000
 FRB  C12   C5   C6    111.97  3.000
 FRB  H5    C5   N4    104.20  3.000
 FRB  C12   C5   N4    109.53  3.000
 FRB  C6    C5   N4    116.37  3.000
 FRB  H6    C6   C11   107.97  3.000
 FRB  H6    C6   C7    108.19  3.000
 FRB  C11   C6   C7    110.57  3.000
 FRB  H6    C6   C5    109.49  3.000
 FRB  C11   C6   C5    109.95  3.000
 FRB  C7    C6   C5    110.61  3.000
 FRB  H72   C7   H71   106.30  3.000
 FRB  H72   C7   C8    109.34  3.000
 FRB  H71   C7   C8    109.53  3.000
 FRB  H72   C7   C6    109.35  3.000
 FRB  H71   C7   C6    110.39  3.000
 FRB  C8    C7   C6    111.78  3.000
 FRB  H82   C8   H81   106.39  3.000
 FRB  H82   C8   C9    110.46  3.000
 FRB  H81   C8   C9    109.32  3.000
 FRB  H82   C8   C7    109.77  3.000
 FRB  H81   C8   C7    109.19  3.000
 FRB  C9    C8   C7    111.57  3.000
 FRB  H92   C9   H91   106.50  3.000
 FRB  H92   C9   C10   109.28  3.000
 FRB  H91   C9   C10   110.37  3.000
 FRB  H92   C9   C8    109.42  3.000
 FRB  H91   C9   C8    110.37  3.000
 FRB  C10   C9   C8    110.79  3.000
 FRB  H102  C10  H101  106.37  3.000
 FRB  H102  C10  C11   109.71  3.000
 FRB  H101  C10  C11   109.25  3.000
 FRB  H102  C10  C9    110.43  3.000
 FRB  H101  C10  C9    109.36  3.000
 FRB  C11   C10  C9    111.58  3.000
 FRB  H112  C11  H111  106.39  3.000
 FRB  H112  C11  C10   109.03  3.000
 FRB  H111  C11  C10   109.37  3.000
 FRB  H112  C11  C6    110.59  3.000
 FRB  H111  C11  C6    109.35  3.000
 FRB  C10   C11  C6    111.94  3.000
 FRB  N14   C12  O13   122.41  3.000
 FRB  N14   C12  C5    115.43  3.000
 FRB  O13   C12  C5    122.15  3.000
 FRB  H14   N14  C15   116.79  3.000
 FRB  H14   N14  C12   120.57  3.000
 FRB  C15   N14  C12   122.54  3.000
 FRB  H152  C15  H151  106.70  3.000
 FRB  H152  C15  C16   109.91  3.000
 FRB  H151  C15  C16   110.21  3.000
 FRB  H152  C15  N14   110.81  3.000
 FRB  H151  C15  N14   110.27  3.000
 FRB  C16   C15  N14   108.92  3.000
 FRB  N18   C16  O17   123.22  3.000
 FRB  N18   C16  C15   116.95  3.000
 FRB  O17   C16  C15   119.83  3.000
 FRB  C23   N18  C19   113.66  3.000
 FRB  C23   N18  C16   125.20  3.000
 FRB  C19   N18  C16   121.04  3.000
 FRB  H192  C19  H191  107.48  3.000
 FRB  H192  C19  C20   109.90  3.000
 FRB  H191  C19  C20   110.72  3.000
 FRB  H192  C19  N18   108.45  3.000
 FRB  H191  C19  N18   109.54  3.000
 FRB  C20   C19  N18   110.66  3.000
 FRB  H202  C20  H201  107.12  3.000
 FRB  H202  C20  C21   110.03  3.000
 FRB  H201  C20  C21   110.29  3.000
 FRB  H202  C20  C19   109.20  3.000
 FRB  H201  C20  C19   109.29  3.000
 FRB  C21   C20  C19   110.82  3.000
 FRB  H232  C23  H231  106.68  3.000
 FRB  H232  C23  C22   109.93  3.000
 FRB  H231  C23  C22   109.75  3.000
 FRB  H232  C23  N18   111.10  3.000
 FRB  H231  C23  N18   108.43  3.000
 FRB  C22   C23  N18   110.84  3.000
 FRB  H222  C22  H221  107.18  3.000
 FRB  H222  C22  C21   110.32  3.000
 FRB  H221  C22  C21   110.64  3.000
 FRB  H222  C22  C23   109.00  3.000
 FRB  H221  C22  C23   108.97  3.000
 FRB  C21   C22  C23   110.65  3.000
 FRB  H21   C21  C24   106.48  3.000
 FRB  H21   C21  C22   107.83  3.000
 FRB  C24   C21  C22   112.71  3.000
 FRB  H21   C21  C20   107.64  3.000
 FRB  C24   C21  C20   111.93  3.000
 FRB  C22   C21  C20   109.98  3.000
 FRB  C28   C24  N25   105.51  3.000
 FRB  C28   C24  C21   130.89  3.000
 FRB  N25   C24  C21   123.59  3.000
 FRB  H25   N25  N26   118.89  3.000
 FRB  H25   N25  C24   127.48  3.000
 FRB  N26   N25  C24   113.62  3.000
 FRB  C27   N26  N25   105.15  3.000
 FRB  H28   C28  C27   128.46  3.000
 FRB  H28   C28  C24   126.46  3.000
 FRB  C27   C28  C24   105.06  3.000
 FRB  C29   C27  C28   130.15  3.000
 FRB  C29   C27  N26   119.06  3.000
 FRB  C28   C27  N26   110.66  3.000
 FRB  C30   C29  C34   118.01  3.000
 FRB  C30   C29  C27   118.53  3.000
 FRB  C34   C29  C27   123.46  3.000
 FRB  C33   C34  CL36  118.88  3.000
 FRB  C33   C34  C29   120.38  3.000
 FRB  CL36  C34  C29   120.72  3.000
 FRB  H30   C30  C31   119.88  3.000
 FRB  H30   C30  C29   118.68  3.000
 FRB  C31   C30  C29   121.43  3.000
 FRB  H31   C31  C32   119.64  3.000
 FRB  H31   C31  C30   120.17  3.000
 FRB  C32   C31  C30   120.19  3.000
 FRB  H32   C32  C33   119.91  3.000
 FRB  H32   C32  C31   120.82  3.000
 FRB  C33   C32  C31   119.27  3.000
 FRB  CL35  C33  C32   118.88  3.000
 FRB  CL35  C33  C34   120.40  3.000
 FRB  C32   C33  C34   120.72  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
 FRB  CONST_01  C27   N26  N25  C24      0.00   0.0  0
 FRB  CONST_02  N26   C27  C28  C24      0.00   0.0  0
 FRB  CONST_03  C29   C27  C28  C24    180.00   0.0  0
 FRB  CONST_04  C27   C28  C24  N25      0.00   0.0  0
 FRB  CONST_05  C28   C27  N26  N25      0.00   0.0  0
 FRB  CONST_06  C29   C27  N26  N25    180.00   0.0  0
 FRB  CONST_07  C28   C24  N25  N26      0.00   0.0  0
 FRB  CONST_12  C33   C34  C29  C27    180.00   0.0  0
 FRB  CONST_13  C31   C30  C29  C27    180.00   0.0  0
 FRB  CONST_14  C32   C33  C34  C29      0.00   0.0  0
 FRB  CONST_15  C32   C31  C30  C29      0.00   0.0  0
 FRB  CONST_16  C31   C30  C29  C34      0.00   0.0  0
 FRB  CONST_17  C31   C32  C33  C34      0.00   0.0  0
 FRB  CONST_18  C33   C34  C29  C30      0.00   0.0  0
 FRB  CONST_19  C33   C32  C31  C30      0.00   0.0  0
 FRB  CONST_20  N26   N25  C24  C21    180.00   0.0  0
 FRB  CONST_21  C27   C28  C24  C21    180.00   0.0  0
 FRB  CONST_22  CL36  C34  C29  C27      0.00   0.0  0
 FRB  CONST_23  CL35  C33  C34  C29    180.00   0.0  0
 FRB  CONST_24  C30   C29  C34  CL36   180.00   0.0  0
 FRB  CONST_25  C32   C33  C34  CL36   180.00   0.0  0
 FRB  CONST_26  CL35  C33  C32  C31    180.00   0.0  0
 FRB  CONST_27  H25   N25  C24  C21      0.00   0.0  0
 FRB  CONST_28  H28   C28  C24  C21      0.00   0.0  0
 FRB  CONST_29  H30   C30  C29  C27      0.00   0.0  0
 FRB  CONST_30  H31   C31  C30  C29    180.00   0.0  0
 FRB  CONST_31  H32   C32  C33  C34    180.00   0.0  0
 FRB  CONST_32  C19   N18  C16  C15    180.00   0.0  0
 FRB  CONST_33  C23   N18  C16  C15      0.00   0.0  0
 FRB  CONST_34  C19   N18  C16  O17      0.00   0.0  0
 FRB  CONST_35  C23   N18  C16  O17    180.00   0.0  0
 FRB  CONST_36  C15   N14  C12  C5     180.00   0.0  0
 FRB  CONST_37  C15   N14  C12  O13      0.00   0.0  0
 FRB  CONST_40  H14   N14  C12  C5       0.00   0.0  0
 FRB  CONST_41  HN31  N3   C2   N1       0.00   0.0  0
 FRB  CONST_43  HN4   N4   C2   N1       0.00   0.0  0
 FRB  CONST_44  HN1   N1   C2   N3     180.00   0.0  0
 FRB  Var_01    C9    C8   C7   C6     -55.70  30.0  1
 FRB  Var_02    C9    C10  C11  C6      55.10  30.0  1
 FRB  Var_03    C10   C9   C8   C7      55.47  30.0  1
 FRB  Var_04    C11   C10  C9   C8     -55.14  30.0  1
 FRB  Var_05    C21   C20  C19  N18    -55.28  30.0  1
 FRB  Var_06    C21   C22  C23  N18     55.36  30.0  1
 FRB  Var_07    C22   C23  N18  C19    -58.09  30.0  1
 FRB  Var_08    C23   N18  C19  C20     57.97  30.0  1
 FRB  Var_09    N18   C16  C15  N14    177.74  30.0  3
 FRB  Var_10    C16   C15  N14  C12   -174.64  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
 FRB  chir_01  C5   N4   C6   C12  positiv
 FRB  chir_02  C6   C11  C7   C5   positiv
 FRB  chir_03  C21  C20  C22  C24  negativ

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
 FRB  plan-1  C21   0.020
 FRB  plan-1  C24   0.020
 FRB  plan-1  N25   0.020
 FRB  plan-1  N26   0.020
 FRB  plan-1  C28   0.020
 FRB  plan-1  C27   0.020
 FRB  plan-1  C29   0.020
 FRB  plan-1  H25   0.020
 FRB  plan-1  H28   0.020
 FRB  plan-2  C5    0.020
 FRB  plan-2  C12   0.020
 FRB  plan-2  O13   0.020
 FRB  plan-2  N14   0.020
 FRB  plan-2  C15   0.020
 FRB  plan-2  H14   0.020
 FRB  plan-3  C27   0.020
 FRB  plan-3  C29   0.020
 FRB  plan-3  C34   0.020
 FRB  plan-3  CL36  0.020
 FRB  plan-3  C30   0.020
 FRB  plan-3  C31   0.020
 FRB  plan-3  C32   0.020
 FRB  plan-3  C33   0.020
 FRB  plan-3  CL35  0.020
 FRB  plan-3  H30   0.020
 FRB  plan-3  H31   0.020
 FRB  plan-3  H32   0.020
 FRB  plan-4  C15   0.020
 FRB  plan-4  C16   0.020
 FRB  plan-4  O17   0.020
 FRB  plan-4  N18   0.020
 FRB  plan-4  C19   0.020
 FRB  plan-4  C23   0.020
 FRB  plan-5  N1    0.020
 FRB  plan-5  C2    0.020
 FRB  plan-5  N3    0.020
 FRB  plan-5  N4    0.020
 FRB  plan-5  C5    0.020
 FRB  plan-5  HN1   0.020
 FRB  plan-5  HN31  0.020
 FRB  plan-5  HN32  0.020
 FRB  plan-5  HN4   0.020

