# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Sat Jul 30 20:20:36 2022
#   Inital geometry file: a 136 line input string
#   Ligand name: 2-methyl-4-(2-nitro-4-piperidin-1-yl-phenyl)carbonyl-5-phenyl-1~{H}-pyrazol-3-one
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CN1NC(=C(C1=O)C(=O)c2ccc(cc2[N+]([O-])=O)N3CCCCC3)c4ccccc4
#
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
 9QL  9QL  "2-methyl-4-(2-nitro-4-piperidin-1-yl-phenyl)carbonyl-5-phenyl-1H-pyrazol-3-one"
  ligand  52  30  .  2022-09-16  2022-09-16
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as OK
;

data_comp_9QL
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
 9QL  C10  C  CR5    0   0.589   4.3147  -4.4522  82.8204
 9QL  N12  N  NR15   0  -0.478   4.7342  -4.7795  84.9959
 9QL  C13  C  CR5    0   0.529   3.4572  -4.3929  84.9388
 9QL  C17  C  CH2    0  -0.351  -0.9482   0.1869  87.6043
 9QL  C20  C  CH2    0  -0.438  -2.9411  -1.9136  87.7408
 9QL  C21  C  CH2    0  -0.360  -2.8731  -0.8533  86.6464
 9QL  C22  C  CR6    0  -0.008   2.6769  -4.3282  86.1771
 9QL  C24  C  CR16   0  -0.245   0.6606  -4.7808  87.4106
 9QL  C26  C  CR16   0  -0.245   2.4758  -3.6094  88.4674
 9QL  C1   C  CR6    0  -0.127   1.0146  -2.8233  83.9607
 9QL  C2   C  CR16   0  -0.247   1.5214  -1.8184  84.7797
 9QL  C3   C  CR16   0  -0.315   0.7151  -1.0377  85.5792
 9QL  C4   C  CR6    0   0.387  -0.6820  -1.2162  85.6158
 9QL  C5   C  CR16   0  -0.377  -1.2053  -2.2092  84.7644
 9QL  C6   C  CR6    0   0.255  -0.3665  -2.9641  83.9742
 9QL  C9   C  CR5    0  -0.464   3.1338  -4.1345  83.6149
 9QL  C18  C  CH2    0  -0.440  -0.9116  -0.8031  88.7650
 9QL  C19  C  CH2    0  -0.435  -2.3022  -1.3820  89.0235
 9QL  C23  C  CR16   0  -0.277   1.3974  -4.8758  86.2414
 9QL  C25  C  CR16   0  -0.246   1.1960  -4.1438  88.5237
 9QL  C27  C  CR16   0  -0.270   3.2178  -3.7034  87.2994
 9QL  N11  N  NR5    0  -0.330   5.2417  -4.8913  83.7382
 9QL  N16  N  NT     0  -0.487  -1.4928  -0.4498  86.4103
 9QL  N28  N  N      1   0.325  -0.9989  -4.0257  83.1962
 9QL  O8   O  O      0  -0.397   1.6191  -3.7163  81.8769
 9QL  O14  O  O      0  -0.488   4.5440  -4.3403  81.6247
 9QL  O29  O  O     -1  -0.367  -0.5122  -5.1296  83.2508
 9QL  O30  O  O      0  -0.363  -1.9888  -3.7451  82.5657
 9QL  H1   H  HCH3   0   0.264   7.0339  -5.8983  84.0802
 9QL  H2   H  HCH3   0   0.269   6.8302  -5.1893  82.4765
 9QL  H3   H  HCH3   0   0.258   7.2008  -4.1413  83.8584
 9QL  H5   H  HCH2   0   0.253  -1.6000   1.0291  87.8502
 9QL  H6   H  HCH2   0   0.239  -3.9813  -2.1938  87.9195
 9QL  H7   H  HCH2   0   0.227  -2.4215  -2.8175  87.4072
 9QL  H8   H  HCH2   0   0.258  -3.4171   0.0397  86.9646
 9QL  H9   H  HCH2   0   0.267  -3.3525  -1.1761  85.7243
 9QL  H10  H  HCR6   0   0.263  -0.3334  -5.2060  87.4527
 9QL  H11  H  HCR6   0   0.265   2.8962  -3.1109  89.3308
 9QL  H12  H  HCR6   0   0.280   2.5875  -1.6311  84.7878
 9QL  H13  H  HCR6   0   0.275   1.1943  -0.2811  86.1816
 9QL  H14  H  HCR6   0   0.293  -2.2621  -2.4260  84.7437
 9QL  H16  H  HCH2   0   0.230  -0.2036  -1.6042  88.5294
 9QL  H17  H  HCH2   0   0.238  -0.5351  -0.3027  89.6600
 9QL  H18  H  HCH2   0   0.219  -2.9422  -0.5959  89.4376
 9QL  H19  H  HCH2   0   0.237  -2.2485  -2.1706  89.7765
 9QL  H20  H  HCR6   0   0.270   0.9798  -5.3773  85.3792
 9QL  H21  H  HCR6   0   0.267   0.6154  -4.0654  89.4339
 9QL  H22  H  HCR6   0   0.266   4.2060  -3.2631  87.2535
 9QL  H23  H  HNR5   0   0.437   5.1212  -5.3595  85.7295
 9QL  C15  C  CH3    0  -0.521   6.6595  -5.0319  83.5369
 9QL  C7   C  C      0   0.350   1.9089  -3.5944  83.0542
 9QL  H4   H  HCH2   0   0.267   0.0322   0.6148  87.4120

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
 9QL  O14  C10  double    1.223  0.020  1.223
 9QL  O8   C7   double    1.219  0.020  1.219
 9QL  O30  N28  double    1.207  0.020  1.207
 9QL  C10  N11  single    1.376  0.020  1.376
 9QL  C10  C9   single    1.458  0.020  1.458
 9QL  O29  N28  single    1.208  0.020  1.208
 9QL  N28  C6   single    1.460  0.020  1.460
 9QL  C15  N11  single    1.439  0.020  1.439
 9QL  C7   C9   single    1.451  0.020  1.451
 9QL  C7   C1   single    1.489  0.020  1.489
 9QL  N11  N12  single    1.361  0.020  1.361
 9QL  C9   C13  double    1.387  0.020  1.387
 9QL  C6   C1   aromatic  1.388  0.020  1.388
 9QL  C6   C5   aromatic  1.378  0.020  1.378
 9QL  C1   C2   aromatic  1.392  0.020  1.392
 9QL  N12  C13  single    1.335  0.020  1.335
 9QL  C5   C4   aromatic  1.409  0.020  1.409
 9QL  C13  C22  single    1.465  0.020  1.465
 9QL  C2   C3   aromatic  1.378  0.020  1.378
 9QL  C4   C3   aromatic  1.409  0.020  1.409
 9QL  C4   N16  single    1.370  0.020  1.370
 9QL  C23  C22  aromatic  1.393  0.020  1.393
 9QL  C23  C24  aromatic  1.385  0.020  1.385
 9QL  C22  C27  aromatic  1.394  0.020  1.394
 9QL  N16  C21  single    1.457  0.020  1.457
 9QL  N16  C17  single    1.459  0.020  1.459
 9QL  C21  C20  single    1.525  0.020  1.525
 9QL  C24  C25  aromatic  1.390  0.020  1.390
 9QL  C27  C26  aromatic  1.387  0.020  1.387
 9QL  C17  C18  single    1.526  0.020  1.526
 9QL  C25  C26  aromatic  1.388  0.020  1.388
 9QL  C20  C19  single    1.528  0.020  1.528
 9QL  C18  C19  single    1.528  0.020  1.528
 9QL  C15  H1   single    0.970  0.020  1.090
 9QL  C15  H2   single    0.970  0.020  1.090
 9QL  C15  H3   single    0.970  0.020  1.090
 9QL  C17  H4   single    0.970  0.020  1.090
 9QL  C17  H5   single    0.970  0.020  1.090
 9QL  C20  H6   single    0.970  0.020  1.090
 9QL  C20  H7   single    0.970  0.020  1.090
 9QL  C21  H8   single    0.970  0.020  1.090
 9QL  C21  H9   single    0.970  0.020  1.090
 9QL  C24  H10  single    0.930  0.020  1.080
 9QL  C26  H11  single    0.930  0.020  1.080
 9QL  C2   H12  single    0.930  0.020  1.080
 9QL  C3   H13  single    0.930  0.020  1.080
 9QL  C5   H14  single    0.930  0.020  1.080
 9QL  C18  H16  single    0.970  0.020  1.090
 9QL  C18  H17  single    0.970  0.020  1.090
 9QL  C19  H18  single    0.970  0.020  1.090
 9QL  C19  H19  single    0.970  0.020  1.090
 9QL  C23  H20  single    0.930  0.020  1.080
 9QL  C25  H21  single    0.930  0.020  1.080
 9QL  C27  H22  single    0.930  0.020  1.080
 9QL  N12  H23  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
 9QL  O14  C10  N11  123.71  3.000
 9QL  N11  C10  C9   104.57  3.000
 9QL  O14  C10  C9   131.67  3.000
 9QL  H23  N12  N11  118.70  3.000
 9QL  H23  N12  C13  124.23  3.000
 9QL  N11  N12  C13  109.93  3.000
 9QL  C9   C13  C22  132.40  3.000
 9QL  C22  C13  N12  119.07  3.000
 9QL  C9   C13  N12  108.52  3.000
 9QL  H5   C17  H4   105.92  3.000
 9QL  H5   C17  N16  107.33  3.000
 9QL  H4   C17  N16  111.34  3.000
 9QL  H5   C17  C18  110.06  3.000
 9QL  H4   C17  C18  111.62  3.000
 9QL  N16  C17  C18  110.39  3.000
 9QL  H7   C20  H6   106.86  3.000
 9QL  H7   C20  C19  110.16  3.000
 9QL  H6   C20  C19  110.49  3.000
 9QL  H7   C20  C21  109.52  3.000
 9QL  H6   C20  C21  109.77  3.000
 9QL  C19  C20  C21  109.98  3.000
 9QL  H9   C21  H8   105.65  3.000
 9QL  H9   C21  N16  111.22  3.000
 9QL  H8   C21  N16  107.00  3.000
 9QL  H9   C21  C20  112.46  3.000
 9QL  H8   C21  C20  109.69  3.000
 9QL  N16  C21  C20  110.54  3.000
 9QL  C27  C22  C23  119.70  3.000
 9QL  C27  C22  C13  119.58  3.000
 9QL  C23  C22  C13  120.72  3.000
 9QL  H10  C24  C25  120.19  3.000
 9QL  H10  C24  C23  119.64  3.000
 9QL  C25  C24  C23  120.17  3.000
 9QL  H11  C26  C27  119.70  3.000
 9QL  H11  C26  C25  120.21  3.000
 9QL  C27  C26  C25  120.09  3.000
 9QL  C7   C1   C6   123.43  3.000
 9QL  C6   C1   C2   115.45  3.000
 9QL  C7   C1   C2   120.90  3.000
 9QL  H12  C2   C3   118.29  3.000
 9QL  H12  C2   C1   119.21  3.000
 9QL  C3   C2   C1   122.51  3.000
 9QL  H13  C3   C4   120.97  3.000
 9QL  H13  C3   C2   117.46  3.000
 9QL  C4   C3   C2   121.57  3.000
 9QL  N16  C4   C5   121.67  3.000
 9QL  N16  C4   C3   122.09  3.000
 9QL  C5   C4   C3   116.23  3.000
 9QL  H14  C5   C6   118.37  3.000
 9QL  H14  C5   C4   121.13  3.000
 9QL  C6   C5   C4   120.44  3.000
 9QL  N28  C6   C5   116.12  3.000
 9QL  C5   C6   C1   123.76  3.000
 9QL  N28  C6   C1   119.96  3.000
 9QL  C7   C9   C13  129.41  3.000
 9QL  C13  C9   C10  106.89  3.000
 9QL  C7   C9   C10  123.64  3.000
 9QL  H17  C18  H16  106.78  3.000
 9QL  H17  C18  C19  110.40  3.000
 9QL  H16  C18  C19  110.35  3.000
 9QL  H17  C18  C17  109.52  3.000
 9QL  H16  C18  C17  109.05  3.000
 9QL  C19  C18  C17  110.64  3.000
 9QL  H19  C19  H18  106.65  3.000
 9QL  H19  C19  C18  110.21  3.000
 9QL  H18  C19  C18  108.90  3.000
 9QL  H19  C19  C20  110.37  3.000
 9QL  H18  C19  C20  108.83  3.000
 9QL  C18  C19  C20  111.72  3.000
 9QL  H20  C23  C24  119.96  3.000
 9QL  H20  C23  C22  120.01  3.000
 9QL  C24  C23  C22  120.03  3.000
 9QL  H21  C25  C26  120.05  3.000
 9QL  H21  C25  C24  120.01  3.000
 9QL  C26  C25  C24  119.94  3.000
 9QL  H22  C27  C26  119.76  3.000
 9QL  H22  C27  C22  120.16  3.000
 9QL  C26  C27  C22  120.06  3.000
 9QL  C15  N11  N12  120.32  3.000
 9QL  N12  N11  C10  109.81  3.000
 9QL  C15  N11  C10  126.98  3.000
 9QL  C4   N16  C21  119.98  3.000
 9QL  C21  N16  C17  109.99  3.000
 9QL  C4   N16  C17  119.87  3.000
 9QL  O30  N28  O29  124.53  3.000
 9QL  O29  N28  C6   117.77  3.000
 9QL  O30  N28  C6   117.68  3.000
 9QL  H3   C15  H2   109.16  3.000
 9QL  H3   C15  H1   109.39  3.000
 9QL  H2   C15  H1   108.53  3.000
 9QL  H3   C15  N11  111.60  3.000
 9QL  H2   C15  N11  107.80  3.000
 9QL  H1   C15  N11  110.29  3.000
 9QL  O8   C7   C9   122.46  3.000
 9QL  C9   C7   C1   117.68  3.000
 9QL  O8   C7   C1   119.82  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
 9QL  CONST_01  C25  C24  C23  C22     0.00   0.0  0
 9QL  CONST_02  C25  C26  C27  C22     0.00   0.0  0
 9QL  CONST_03  C27  C22  C23  C24     0.00   0.0  0
 9QL  CONST_04  C27  C26  C25  C24     0.00   0.0  0
 9QL  CONST_05  C23  C22  C27  C26     0.00   0.0  0
 9QL  CONST_06  C23  C24  C25  C26     0.00   0.0  0
 9QL  CONST_07  C4   C5   C6   C1      0.00   0.0  0
 9QL  CONST_08  C4   C3   C2   C1      0.00   0.0  0
 9QL  CONST_09  C5   C6   C1   C2      0.00   0.0  0
 9QL  CONST_10  C5   C4   C3   C2      0.00   0.0  0
 9QL  CONST_11  C6   C1   C2   C3      0.00   0.0  0
 9QL  CONST_12  C6   C5   C4   C3      0.00   0.0  0
 9QL  CONST_13  C24  C23  C22  C13   180.00   0.0  0
 9QL  CONST_14  C26  C27  C22  C13   180.00   0.0  0
 9QL  CONST_15  N16  C4   C3   C2    180.00   0.0  0
 9QL  CONST_16  N16  C4   C5   C6    180.00   0.0  0
 9QL  CONST_17  C9   C10  N11  N12     0.00   0.0  0
 9QL  CONST_18  N28  C6   C1   C2    180.00   0.0  0
 9QL  CONST_19  C7   C1   C2   C3    180.00   0.0  0
 9QL  CONST_20  N28  C6   C5   C4    180.00   0.0  0
 9QL  CONST_21  C7   C1   C6   C5    180.00   0.0  0
 9QL  CONST_22  O14  C10  N11  N12   180.00   0.0  0
 9QL  CONST_24  H20  C23  C22  C13     0.00   0.0  0
 9QL  CONST_25  H22  C27  C22  C13     0.00   0.0  0
 9QL  CONST_26  H10  C24  C23  C22   180.00   0.0  0
 9QL  CONST_27  H11  C26  C27  C22   180.00   0.0  0
 9QL  CONST_28  H11  C26  C25  C24   180.00   0.0  0
 9QL  CONST_29  H10  C24  C25  C26   180.00   0.0  0
 9QL  CONST_30  H14  C5   C6   C1    180.00   0.0  0
 9QL  CONST_31  H13  C3   C2   C1    180.00   0.0  0
 9QL  CONST_32  H14  C5   C4   C3    180.00   0.0  0
 9QL  CONST_33  H12  C2   C3   C4    180.00   0.0  0
 9QL  CONST_34  H13  C3   C4   C5    180.00   0.0  0
 9QL  CONST_35  H12  C2   C1   C6    180.00   0.0  0
 9QL  CONST_36  H22  C27  C22  C23   180.00   0.0  0
 9QL  CONST_37  H21  C25  C24  C23   180.00   0.0  0
 9QL  CONST_38  H20  C23  C24  C25   180.00   0.0  0
 9QL  CONST_39  H22  C27  C26  C25   180.00   0.0  0
 9QL  CONST_40  H20  C23  C22  C27   180.00   0.0  0
 9QL  CONST_41  H21  C25  C26  C27   180.00   0.0  0
 9QL  CONST_42  H14  C5   C4   N16     0.00   0.0  0
 9QL  CONST_43  H13  C3   C4   N16     0.00   0.0  0
 9QL  CONST_48  O14  C10  N11  C15     0.00   0.0  0
 9QL  Var_01    C13  N12  N11  C10     5.50  30.0  1
 9QL  Var_02    N12  C13  C9   C10     2.50  30.0  1
 9QL  Var_03    C22  C13  C9   C10  -176.71  30.0  1
 9QL  Var_04    C23  C22  C13  N12  -133.18  30.0  2
 9QL  Var_05    C27  C22  C13  N12    47.28  30.0  2
 9QL  Var_06    N11  C10  C9   C13     0.74  30.0  1
 9QL  Var_07    C5   C4   N16  C17   157.04  30.0  2
 9QL  Var_08    C3   C4   N16  C17   -24.46  30.0  2
 9QL  Var_09    C20  C21  N16  C17   -63.90  30.0  1
 9QL  Var_10    C20  C19  C18  C17    50.48  30.0  1
 9QL  Var_11    C4   N16  C21  C20    81.36  30.0  1
 9QL  Var_12    C5   C4   N16  C21    15.19  30.0  2
 9QL  Var_13    C3   C4   N16  C21  -166.31  30.0  2
 9QL  Var_14    C18  C17  N16  C21    63.05  30.0  1
 9QL  Var_15    C18  C19  C20  C21   -50.81  30.0  1
 9QL  Var_16    N11  N12  C13  C22   174.43  30.0  1
 9QL  Var_17    C18  C17  N16  C4    -82.26  30.0  1
 9QL  Var_18    N11  N12  C13  C9     -4.91  30.0  1
 9QL  Var_19    C23  C22  C13  C9     45.97  30.0  2
 9QL  Var_20    C27  C22  C13  C9   -133.57  30.0  2
 9QL  Var_21    N16  C21  C20  C19    57.25  30.0  1
 9QL  Var_22    N16  C17  C18  C19   -56.08  30.0  1
 9QL  Var_23    C1   C7   C9   C10  -156.04  30.0  2
 9QL  Var_24    C7   C9   C13  N12  -174.78  30.0  1
 9QL  Var_25    O14  C10  C9   C13  -176.59  30.0  1
 9QL  Var_26    C1   C7   C9   C13    20.84  30.0  2
 9QL  Var_27    C15  N11  N12  C13   167.54  30.0  1
 9QL  Var_28    C7   C9   C13  C22     6.00  30.0  1
 9QL  Var_29    C9   C7   C1   C2     48.40  30.0  2
 9QL  Var_30    C9   C7   C1   C6   -137.19  30.0  2
 9QL  Var_31    N11  C10  C9   C7    178.22  30.0  1
 9QL  Var_32    H23  N12  N11  C10   157.23  30.0  1
 9QL  Var_33    H8   C21  N16  C17    55.50  30.0  1
 9QL  Var_34    H9   C21  N16  C17   170.42  30.0  1
 9QL  Var_35    H18  C19  C18  C17   -69.76  30.0  1
 9QL  Var_36    H19  C19  C18  C17   173.58  30.0  1
 9QL  Var_37    H16  C18  C19  C20   -70.31  30.0  1
 9QL  Var_38    H17  C18  C19  C20   171.89  30.0  1
 9QL  Var_39    H4   C17  N16  C21  -172.40  30.0  1
 9QL  Var_40    H5   C17  N16  C21   -56.91  30.0  1
 9QL  Var_41    H18  C19  C20  C21    69.47  30.0  1
 9QL  Var_42    H19  C19  C20  C21  -173.82  30.0  1
 9QL  Var_43    H23  N12  C13  C22    24.59  30.0  1
 9QL  Var_44    H8   C21  N16  C4   -159.24  30.0  1
 9QL  Var_45    H9   C21  N16  C4    -44.32  30.0  1
 9QL  Var_46    H4   C17  N16  C4     42.29  30.0  1
 9QL  Var_47    H5   C17  N16  C4    157.79  30.0  1
 9QL  Var_48    H23  N12  C13  C9   -154.74  30.0  1
 9QL  Var_49    H6   C20  C19  C18  -172.15  30.0  1
 9QL  Var_50    H7   C20  C19  C18    70.00  30.0  1
 9QL  Var_51    H8   C21  C20  C19   -60.51  30.0  1
 9QL  Var_52    H9   C21  C20  C19  -177.78  30.0  1
 9QL  Var_53    H4   C17  C18  C19   179.53  30.0  1
 9QL  Var_54    H5   C17  C18  C19    62.22  30.0  1
 9QL  Var_55    H6   C20  C21  N16   179.02  30.0  1
 9QL  Var_56    H7   C20  C21  N16   -63.95  30.0  1
 9QL  Var_57    H16  C18  C17  N16    65.47  30.0  1
 9QL  Var_58    H17  C18  C17  N16  -178.01  30.0  1
 9QL  Var_59    O8   C7   C9   C10    21.63  30.0  2
 9QL  Var_60    O8   C7   C9   C13  -161.49  30.0  2
 9QL  Var_61    O8   C7   C1   C2   -129.34  30.0  2
 9QL  Var_62    O8   C7   C1   C6     45.07  30.0  2
 9QL  Var_63    O14  C10  C9   C7      0.89  30.0  1
 9QL  Var_64    H1   C15  N11  C10  -144.42  30.0  3
 9QL  Var_65    H2   C15  N11  C10   -26.09  30.0  3
 9QL  Var_66    H3   C15  N11  C10    93.78  30.0  3
 9QL  Var_67    H1   C15  N11  N12    56.87  30.0  3
 9QL  Var_68    H2   C15  N11  N12   175.20  30.0  3
 9QL  Var_69    H3   C15  N11  N12   -64.93  30.0  3
 9QL  Var_70    H23  N12  N11  C15   -40.73  30.0  1

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
 9QL  plan-1  C1   0.020
 9QL  plan-1  C2   0.020
 9QL  plan-1  C3   0.020
 9QL  plan-1  C4   0.020
 9QL  plan-1  C5   0.020
 9QL  plan-1  C6   0.020
 9QL  plan-1  N16  0.020
 9QL  plan-1  N28  0.020
 9QL  plan-1  H12  0.020
 9QL  plan-1  H13  0.020
 9QL  plan-1  H14  0.020
 9QL  plan-1  C7   0.020
 9QL  plan-2  C13  0.020
 9QL  plan-2  C22  0.020
 9QL  plan-2  C24  0.020
 9QL  plan-2  C26  0.020
 9QL  plan-2  C23  0.020
 9QL  plan-2  C25  0.020
 9QL  plan-2  C27  0.020
 9QL  plan-2  H10  0.020
 9QL  plan-2  H11  0.020
 9QL  plan-2  H20  0.020
 9QL  plan-2  H21  0.020
 9QL  plan-2  H22  0.020
 9QL  plan-3  C6   0.020
 9QL  plan-3  N28  0.020
 9QL  plan-3  O29  0.020
 9QL  plan-3  O30  0.020
 9QL  plan-4  C1   0.020
 9QL  plan-4  C9   0.020
 9QL  plan-4  O8   0.020
 9QL  plan-4  C7   0.020
 9QL  plan-5  N12  0.020
 9QL  plan-5  C13  0.020
 9QL  plan-5  N11  0.020
 9QL  plan-5  H23  0.020
 9QL  plan-6  C10  0.020
 9QL  plan-6  N12  0.020
 9QL  plan-6  C9   0.020
 9QL  plan-6  N11  0.020
 9QL  plan-6  O14  0.020
 9QL  plan-6  C15  0.020

