# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Sat Mar 12 00:00:10 2022
#   Inital geometry file: a 154 line input string
#   Ligand name: 4-(cyclohexylamino)-2-[(2-methoxy-4-morpholin-4-ylcarbonyl-phenyl)amino]-7~{H}-pyrrolo[2,3-d]pyrimidine-5-carbonitrile
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: COc1cc(ccc1Nc2nc3[nH]cc(C#N)c3c(NC4CCCCC4)n2)C(=O)N5CCOCC5
#
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
 FZF  FZF  4-(cyclohexylamino)-2-[(2-methoxy-4-morpholin-4-ylcarbonyl-phenyl)amino]-7~{H}-pyrrolo[2,3-d]pyrimidine-5-carbonitrile  ligand  64  35  .  2022-03-18  2023-02-15
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as OK
;

data_comp_FZF
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
 FZF  C15   C  CR16  0  -0.271  -34.0697  -18.1860   -8.8386
 FZF  C20   C  CR56  0   0.506  -36.1165  -22.2299  -11.3511
 FZF  C21   C  CR56  0  -0.071  -36.7602  -21.2376  -12.0877
 FZF  C22   C  CR5   0  -0.120  -37.3810  -21.8943  -13.2033
 FZF  C01   C  CH3   0  -0.437  -34.7707  -20.3818   -4.6503
 FZF  C03   C  CR6   0   0.347  -34.4522  -19.2350   -6.7056
 FZF  C04   C  CR16  0  -0.412  -34.1735  -18.0320   -6.0740
 FZF  C05   C  CR6   0  -0.060  -33.8954  -16.8903   -6.8231
 FZF  C06   C  C     0   0.513  -33.5261  -15.6348   -6.1041
 FZF  C08   C  CH2   0  -0.320  -33.6678  -13.2093   -5.9667
 FZF  C09   C  CH2   0  -0.183  -33.6357  -12.1700   -7.0743
 FZF  C11   C  CH2   0  -0.183  -35.2668  -13.2980   -8.2911
 FZF  C12   C  CH2   0  -0.331  -35.3656  -14.3760   -7.2283
 FZF  C14   C  CR16  0  -0.297  -33.8357  -16.9752   -8.2064
 FZF  C16   C  CR6   0   0.267  -34.4073  -19.3203   -8.1113
 FZF  C18   C  CR6   0   0.571  -35.3683  -20.7917   -9.8517
 FZF  C23   C  CSP   0  -0.059  -38.1337  -21.3145  -14.2431
 FZF  C25   C  CR15  0   0.032  -37.0885  -23.2312  -13.0892
 FZF  C27   C  CR6   0   0.518  -36.6533  -19.9306  -11.5572
 FZF  C29   C  CH1   0  -0.048  -37.1755  -17.5238  -11.5704
 FZF  C30   C  CH2   0  -0.436  -35.9311  -16.7755  -12.0452
 FZF  C31   C  CH2   0  -0.449  -35.8802  -15.3808  -11.4305
 FZF  C32   C  CH2   0  -0.432  -37.1410  -14.5869  -11.7534
 FZF  C33   C  CH2   0  -0.436  -38.3950  -15.3439  -11.3270
 FZF  C34   C  CH2   0  -0.446  -38.4395  -16.7483  -11.9237
 FZF  N07   N  NT    0  -0.469  -34.1010  -14.4822   -6.5171
 FZF  N17   N  NH1   0  -0.751  -34.6562  -20.5527   -8.7093
 FZF  N19   N  N     0  -0.513  -35.4115  -22.0620  -10.2369
 FZF  N24   N  NS    0  -0.258  -38.7427  -20.8159  -15.0883
 FZF  N26   N  NR15  0  -0.666  -36.3350  -23.4202  -11.9777
 FZF  N28   N  NH1   0  -0.685  -37.2515  -18.8700  -12.1105
 FZF  N35   N  N     0  -0.523  -35.9475  -19.7502  -10.4452
 FZF  O02   O  O2    0  -0.469  -34.7610  -20.3768   -6.0637
 FZF  O10   O  O2    0  -0.477  -34.8741  -12.0629   -7.7386
 FZF  O13   O  O     0  -0.478  -32.6935  -15.6722   -5.2080
 FZF  H151  H  HCR6  0   0.273  -33.9851  -18.2490   -9.9126
 FZF  H013  H  HCH3  0   0.262  -35.0229  -21.3950   -4.3482
 FZF  H011  H  HCH3  0   0.231  -33.7938  -20.1216   -4.2349
 FZF  H012  H  HCH3  0   0.231  -35.5207  -19.6970   -4.2463
 FZF  H041  H  HCR6  0   0.284  -34.1958  -17.9592   -4.9948
 FZF  H082  H  HCH2  0   0.266  -32.6744  -13.3085   -5.5352
 FZF  H081  H  HCH2  0   0.241  -34.3495  -12.8944   -5.1681
 FZF  H092  H  HCH2  0   0.207  -32.8375  -12.4263   -7.7855
 FZF  H091  H  HCH2  0   0.243  -33.4063  -11.1910   -6.6513
 FZF  H112  H  HCH2  0   0.245  -36.2403  -13.1541   -8.7624
 FZF  H111  H  HCH2  0   0.209  -34.5581  -13.6178   -9.0690
 FZF  H121  H  HCH2  0   0.253  -36.1548  -14.1192   -6.5117
 FZF  H122  H  HCH2  0   0.278  -35.6410  -15.3216   -7.6878
 FZF  H141  H  HCR6  0   0.265  -33.5787  -16.1081   -8.8016
 FZF  H251  H  HCR5  0   0.315  -37.3682  -24.0518  -13.7290
 FZF  H291  H  HCH1  0   0.237  -37.1221  -17.6170  -10.4825
 FZF  H301  H  HCH2  0   0.215  -35.9526  -16.7009  -13.1379
 FZF  H302  H  HCH2  0   0.245  -35.0362  -17.3428  -11.7807
 FZF  H312  H  HCH2  0   0.230  -34.9928  -14.8484  -11.7804
 FZF  H311  H  HCH2  0   0.221  -35.7756  -15.4750  -10.3436
 FZF  H322  H  HCH2  0   0.231  -37.1085  -13.6097  -11.2653
 FZF  H321  H  HCH2  0   0.213  -37.1810  -14.3974  -12.8313
 FZF  H332  H  HCH2  0   0.215  -38.4193  -15.4187  -10.2346
 FZF  H331  H  HCH2  0   0.233  -39.2905  -14.7912  -11.6192
 FZF  H341  H  HCH2  0   0.240  -39.3184  -17.2865  -11.5601
 FZF  H342  H  HCH2  0   0.220  -38.5340  -16.6822  -13.0141
 FZF  H171  H  HNH1  0   0.399  -34.3973  -21.3796   -8.1936
 FZF  H261  H  HNR5  0   0.424  -35.9824  -24.3120  -11.6643
 FZF  H281  H  HNH1  0   0.402  -37.7398  -18.9915  -12.9835

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
 FZF  N24  C23   triple    1.155  0.020  1.155
 FZF  C23  C22   single    1.409  0.020  1.409
 FZF  C22  C25   aromatic  1.373  0.020  1.373
 FZF  C22  C21   aromatic  1.436  0.020  1.436
 FZF  C25  N26   aromatic  1.356  0.020  1.356
 FZF  C32  C31   single    1.525  0.020  1.525
 FZF  C32  C33   single    1.526  0.020  1.526
 FZF  C31  C30   single    1.525  0.020  1.525
 FZF  C30  C29   single    1.528  0.020  1.528
 FZF  N28  C29   single    1.452  0.020  1.452
 FZF  N28  C27   single    1.337  0.020  1.337
 FZF  C34  C33   single    1.527  0.020  1.527
 FZF  C34  C29   single    1.524  0.020  1.524
 FZF  N26  C20   aromatic  1.363  0.020  1.363
 FZF  C21  C27   aromatic  1.415  0.020  1.415
 FZF  C21  C20   aromatic  1.393  0.020  1.393
 FZF  C27  N35   aromatic  1.329  0.020  1.329
 FZF  C20  N19   aromatic  1.329  0.020  1.329
 FZF  N35  C18   aromatic  1.331  0.020  1.331
 FZF  N19  C18   aromatic  1.328  0.020  1.328
 FZF  C18  N17   single    1.367  0.020  1.367
 FZF  C15  C14   aromatic  1.386  0.020  1.386
 FZF  C15  C16   aromatic  1.389  0.020  1.389
 FZF  N17  C16   single    1.392  0.020  1.392
 FZF  C14  C05   aromatic  1.387  0.020  1.387
 FZF  C16  C03   aromatic  1.409  0.020  1.409
 FZF  C11  O10   single    1.409  0.020  1.409
 FZF  C11  C12   single    1.517  0.020  1.517
 FZF  O10  C09   single    1.409  0.020  1.409
 FZF  C05  C06   single    1.493  0.020  1.493
 FZF  C05  C04   aromatic  1.394  0.020  1.394
 FZF  C12  N07   single    1.455  0.020  1.455
 FZF  C03  C04   aromatic  1.387  0.020  1.387
 FZF  C03  O02   single    1.346  0.020  1.346
 FZF  C09  C08   single    1.519  0.020  1.519
 FZF  N07  C06   single    1.353  0.020  1.353
 FZF  N07  C08   single    1.453  0.020  1.453
 FZF  C06  O13   double    1.224  0.020  1.224
 FZF  O02  C01   single    1.413  0.020  1.413
 FZF  C15  H151  single    0.930  0.020  1.080
 FZF  C01  H013  single    0.970  0.020  1.090
 FZF  C01  H011  single    0.970  0.020  1.090
 FZF  C01  H012  single    0.970  0.020  1.090
 FZF  C04  H041  single    0.930  0.020  1.080
 FZF  C08  H082  single    0.970  0.020  1.090
 FZF  C08  H081  single    0.970  0.020  1.090
 FZF  C09  H092  single    0.970  0.020  1.090
 FZF  C09  H091  single    0.970  0.020  1.090
 FZF  C11  H112  single    0.970  0.020  1.090
 FZF  C11  H111  single    0.970  0.020  1.090
 FZF  C12  H121  single    0.970  0.020  1.090
 FZF  C12  H122  single    0.970  0.020  1.090
 FZF  C14  H141  single    0.930  0.020  1.080
 FZF  C25  H251  single    0.930  0.020  1.080
 FZF  C29  H291  single    0.970  0.020  1.090
 FZF  C30  H301  single    0.970  0.020  1.090
 FZF  C30  H302  single    0.970  0.020  1.090
 FZF  C31  H312  single    0.970  0.020  1.090
 FZF  C31  H311  single    0.970  0.020  1.090
 FZF  C32  H322  single    0.970  0.020  1.090
 FZF  C32  H321  single    0.970  0.020  1.090
 FZF  C33  H332  single    0.970  0.020  1.090
 FZF  C33  H331  single    0.970  0.020  1.090
 FZF  C34  H341  single    0.970  0.020  1.090
 FZF  C34  H342  single    0.970  0.020  1.090
 FZF  N17  H171  single    0.860  0.020  1.020
 FZF  N26  H261  single    0.860  0.020  1.020
 FZF  N28  H281  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
 FZF  H151  C15  C16   119.50  3.000
 FZF  H151  C15  C14   119.46  3.000
 FZF  C16   C15  C14   121.04  3.000
 FZF  N26   C20  N19   125.51  3.000
 FZF  N19   C20  C21   126.74  3.000
 FZF  N26   C20  C21   107.75  3.000
 FZF  C27   C21  C22   138.30  3.000
 FZF  C27   C21  C20   115.14  3.000
 FZF  C22   C21  C20   106.54  3.000
 FZF  C25   C22  C23   125.16  3.000
 FZF  C25   C22  C21   106.78  3.000
 FZF  C23   C22  C21   128.06  3.000
 FZF  H012  C01  H011  108.88  3.000
 FZF  H012  C01  H013  108.79  3.000
 FZF  H011  C01  H013  108.88  3.000
 FZF  H012  C01  O02   111.85  3.000
 FZF  H011  C01  O02   111.91  3.000
 FZF  H013  C01  O02   106.43  3.000
 FZF  O02   C03  C16   115.58  3.000
 FZF  O02   C03  C04   124.39  3.000
 FZF  C16   C03  C04   120.03  3.000
 FZF  H041  C04  C05   119.03  3.000
 FZF  H041  C04  C03   120.56  3.000
 FZF  C05   C04  C03   120.39  3.000
 FZF  C14   C05  C06   121.40  3.000
 FZF  C06   C05  C04   118.64  3.000
 FZF  C14   C05  C04   119.63  3.000
 FZF  O13   C06  N07   122.60  3.000
 FZF  O13   C06  C05   119.68  3.000
 FZF  N07   C06  C05   117.67  3.000
 FZF  H081  C08  H082  107.77  3.000
 FZF  H081  C08  N07   110.02  3.000
 FZF  H082  C08  N07   110.04  3.000
 FZF  H081  C08  C09   110.35  3.000
 FZF  H082  C08  C09   109.41  3.000
 FZF  N07   C08  C09   109.23  3.000
 FZF  H091  C09  H092  107.90  3.000
 FZF  H091  C09  O10   107.41  3.000
 FZF  H092  C09  O10   110.53  3.000
 FZF  H091  C09  C08   109.61  3.000
 FZF  H092  C09  C08   109.12  3.000
 FZF  O10   C09  C08   112.15  3.000
 FZF  H111  C11  H112  107.92  3.000
 FZF  H111  C11  O10   110.65  3.000
 FZF  H112  C11  O10   107.60  3.000
 FZF  H111  C11  C12   109.33  3.000
 FZF  H112  C11  C12   109.77  3.000
 FZF  O10   C11  C12   111.49  3.000
 FZF  H122  C12  H121  107.32  3.000
 FZF  H122  C12  N07   111.31  3.000
 FZF  H121  C12  N07   108.86  3.000
 FZF  H122  C12  C11   109.79  3.000
 FZF  H121  C12  C11   109.78  3.000
 FZF  N07   C12  C11   109.74  3.000
 FZF  H141  C14  C05   120.62  3.000
 FZF  H141  C14  C15   119.28  3.000
 FZF  C05   C14  C15   120.08  3.000
 FZF  N17   C16  C03   118.45  3.000
 FZF  C03   C16  C15   118.73  3.000
 FZF  N17   C16  C15   122.78  3.000
 FZF  N35   C18  N19   127.21  3.000
 FZF  N19   C18  N17   115.24  3.000
 FZF  N35   C18  N17   117.54  3.000
 FZF  N24   C23  C22   180.00  3.000
 FZF  H251  C25  N26   121.65  3.000
 FZF  H251  C25  C22   129.56  3.000
 FZF  N26   C25  C22   108.79  3.000
 FZF  N35   C27  N28   118.42  3.000
 FZF  N35   C27  C21   118.63  3.000
 FZF  N28   C27  C21   122.94  3.000
 FZF  H291  C29  N28   107.07  3.000
 FZF  H291  C29  C34   108.33  3.000
 FZF  N28   C29  C34   109.99  3.000
 FZF  H291  C29  C30   108.14  3.000
 FZF  C34   C29  C30   110.74  3.000
 FZF  N28   C29  C30   112.40  3.000
 FZF  H302  C30  H301  107.05  3.000
 FZF  H302  C30  C31   110.49  3.000
 FZF  H301  C30  C31   109.90  3.000
 FZF  H302  C30  C29   109.74  3.000
 FZF  H301  C30  C29   109.11  3.000
 FZF  C31   C30  C29   110.48  3.000
 FZF  H311  C31  H312  106.38  3.000
 FZF  H311  C31  C32   109.49  3.000
 FZF  H312  C31  C32   110.50  3.000
 FZF  H311  C31  C30   108.93  3.000
 FZF  H312  C31  C30   110.10  3.000
 FZF  C32   C31  C30   111.30  3.000
 FZF  H321  C32  H322  106.61  3.000
 FZF  H321  C32  C33   109.33  3.000
 FZF  H322  C32  C33   110.08  3.000
 FZF  H321  C32  C31   109.19  3.000
 FZF  H322  C32  C31   110.27  3.000
 FZF  C33   C32  C31   111.24  3.000
 FZF  H331  C33  H332  106.46  3.000
 FZF  H331  C33  C34   109.70  3.000
 FZF  H332  C33  C34   109.05  3.000
 FZF  H331  C33  C32   110.37  3.000
 FZF  H332  C33  C32   109.32  3.000
 FZF  C34   C33  C32   111.79  3.000
 FZF  H342  C34  H341  106.93  3.000
 FZF  H342  C34  C33   109.62  3.000
 FZF  H341  C34  C33   110.27  3.000
 FZF  H342  C34  C29   109.42  3.000
 FZF  H341  C34  C29   109.83  3.000
 FZF  C33   C34  C29   110.69  3.000
 FZF  C12   N07  C08   112.36  3.000
 FZF  C08   N07  C06   120.28  3.000
 FZF  C12   N07  C06   125.52  3.000
 FZF  H171  N17  C18   114.69  3.000
 FZF  H171  N17  C16   117.41  3.000
 FZF  C18   N17  C16   127.35  3.000
 FZF  C18   N19  C20   112.41  3.000
 FZF  H261  N26  C25   124.89  3.000
 FZF  H261  N26  C20   124.98  3.000
 FZF  C25   N26  C20   110.13  3.000
 FZF  H281  N28  C29   117.34  3.000
 FZF  H281  N28  C27   118.65  3.000
 FZF  C29   N28  C27   123.90  3.000
 FZF  C27   N35  C18   119.85  3.000
 FZF  C03   O02  C01   118.79  3.000
 FZF  C11   O10  C09   111.29  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
 FZF  CONST_01  C04   C05  C14  C15     0.00   0.0  0
 FZF  CONST_02  C04   C03  C16  C15     0.00   0.0  0
 FZF  CONST_03  C22   C25  N26  C20     0.00   0.0  0
 FZF  CONST_04  C25   C22  C21  C20     0.00   0.0  0
 FZF  CONST_05  N35   C27  C21  C20     0.00   0.0  0
 FZF  CONST_06  N35   C18  N19  C20     0.00   0.0  0
 FZF  CONST_07  N26   C25  C22  C21     0.00   0.0  0
 FZF  CONST_08  C18   N35  C27  C21     0.00   0.0  0
 FZF  CONST_09  C25   N26  C20  C21     0.00   0.0  0
 FZF  CONST_10  C18   N19  C20  C21     0.00   0.0  0
 FZF  CONST_11  N35   C27  C21  C22   180.00   0.0  0
 FZF  CONST_12  N26   C20  C21  C22     0.00   0.0  0
 FZF  CONST_13  N19   C20  C21  C22   180.00   0.0  0
 FZF  CONST_14  C14   C15  C16  C03     0.00   0.0  0
 FZF  CONST_15  C14   C05  C04  C03     0.00   0.0  0
 FZF  CONST_16  C16   C15  C14  C05     0.00   0.0  0
 FZF  CONST_17  C16   C03  C04  C05     0.00   0.0  0
 FZF  CONST_18  N26   C20  N19  C18   180.00   0.0  0
 FZF  CONST_19  C27   C21  C22  C25   180.00   0.0  0
 FZF  CONST_20  N19   C20  N26  C25   180.00   0.0  0
 FZF  CONST_21  N26   C20  C21  C27   180.00   0.0  0
 FZF  CONST_22  N19   C20  C21  C27     0.00   0.0  0
 FZF  CONST_23  N19   C18  N35  C27     0.00   0.0  0
 FZF  CONST_24  C06   C05  C14  C15   180.00   0.0  0
 FZF  CONST_25  O02   C03  C16  C15   180.00   0.0  0
 FZF  CONST_26  C23   C22  C21  C20   180.00   0.0  0
 FZF  CONST_27  N28   C27  C21  C20   180.00   0.0  0
 FZF  CONST_28  N17   C18  N19  C20   180.00   0.0  0
 FZF  CONST_29  N28   C27  C21  C22     0.00   0.0  0
 FZF  CONST_30  C06   C05  C04  C03   180.00   0.0  0
 FZF  CONST_31  N17   C16  C03  C04   180.00   0.0  0
 FZF  CONST_32  O02   C03  C04  C05   180.00   0.0  0
 FZF  CONST_33  N17   C16  C15  C14   180.00   0.0  0
 FZF  CONST_34  N28   C27  N35  C18   180.00   0.0  0
 FZF  CONST_35  N26   C25  C22  C23   180.00   0.0  0
 FZF  CONST_36  C27   C21  C22  C23     0.00   0.0  0
 FZF  CONST_37  N17   C18  N35  C27   180.00   0.0  0
 FZF  CONST_39  C08   N07  C06  C05   180.00   0.0  0
 FZF  CONST_40  C29   N28  C27  C21   180.00   0.0  0
 FZF  CONST_41  N35   C27  N28  C29     0.00   0.0  0
 FZF  CONST_42  H251  C25  N26  C20   180.00   0.0  0
 FZF  CONST_43  H261  N26  C20  C21   180.00   0.0  0
 FZF  CONST_44  H151  C15  C16  C03   180.00   0.0  0
 FZF  CONST_45  H141  C14  C05  C04   180.00   0.0  0
 FZF  CONST_46  H041  C04  C05  C14   180.00   0.0  0
 FZF  CONST_47  O13   C06  N07  C08     0.00   0.0  0
 FZF  CONST_49  H281  N28  C27  C21     0.00   0.0  0
 FZF  Var_01    C11   C12  N07  C08    54.53  30.0  1
 FZF  Var_02    C12   C11  O10  C09    57.96  30.0  1
 FZF  Var_03    C12   N07  C08  C09   -53.99  30.0  1
 FZF  Var_04    C32   C31  C30  C29   -56.65  30.0  1
 FZF  Var_05    C32   C33  C34  C29    55.22  30.0  1
 FZF  Var_06    C33   C32  C31  C30    54.84  30.0  1
 FZF  Var_07    C34   C33  C32  C31   -54.17  30.0  1
 FZF  Var_08    O10   C11  C12  N07   -55.68  30.0  1
 FZF  Var_09    O10   C09  C08  N07    55.27  30.0  1
 FZF  Var_10    C18   N17  C16  C15   -42.00  30.0  3
 FZF  Var_11    N07   C06  C05  C04  -135.55  30.0  2
 FZF  Var_12    N35   C18  N17  C16    -3.20  30.0  2
 FZF  Var_13    H092  C09  O10  C11    63.96  30.0  1
 FZF  Var_14    C16   C03  O02  C01   177.41  30.0  1
 FZF  Var_15    H013  C01  O02  C03  -178.92  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
 FZF  chir_01  C29  C30  N28  C34  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
 FZF  plan-1  C15   0.020
 FZF  plan-1  C03   0.020
 FZF  plan-1  C04   0.020
 FZF  plan-1  C05   0.020
 FZF  plan-1  C06   0.020
 FZF  plan-1  C14   0.020
 FZF  plan-1  C16   0.020
 FZF  plan-1  N17   0.020
 FZF  plan-1  O02   0.020
 FZF  plan-1  H151  0.020
 FZF  plan-1  H041  0.020
 FZF  plan-1  H141  0.020
 FZF  plan-2  C27   0.020
 FZF  plan-2  C29   0.020
 FZF  plan-2  N28   0.020
 FZF  plan-2  H281  0.020
 FZF  plan-3  C05   0.020
 FZF  plan-3  C06   0.020
 FZF  plan-3  C08   0.020
 FZF  plan-3  C12   0.020
 FZF  plan-3  N07   0.020
 FZF  plan-3  O13   0.020
 FZF  plan-4  C20   0.020
 FZF  plan-4  C21   0.020
 FZF  plan-4  C22   0.020
 FZF  plan-4  C18   0.020
 FZF  plan-4  C23   0.020
 FZF  plan-4  C25   0.020
 FZF  plan-4  C27   0.020
 FZF  plan-4  N17   0.020
 FZF  plan-4  N19   0.020
 FZF  plan-4  N24   0.020
 FZF  plan-4  N26   0.020
 FZF  plan-4  N28   0.020
 FZF  plan-4  N35   0.020
 FZF  plan-4  H251  0.020
 FZF  plan-4  H261  0.020

