# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Sat Mar 19 16:12:58 2022
#   Inital geometry file: a 167 line input string
#   Ligand name: (5~{R})-3-[2-[7-(diethylamino)-4-methyl-2-oxidanylidene-chromen-3-yl]ethyl]-7-(1~{H}-imidazol-4-ylcarbonyl)-1,3,7-triazaspiro[4.4]nonane-2,4-dione
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CCN(CC)c1ccc2C(=C(CCN3C(=O)N[C@@]4(CCN(C4)C(=O)c5c[nH]cn5)C3=O)C(=O)Oc2c1)C
#
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
 NYO  NYO  (5~{R})-3-[2-[7-(diethylamino)-4-methyl-2-oxidanylidene-chromen-3-yl]ethyl]-7-(1~{H}-imidazol-4-ylcarbonyl)-1,3,7-triazaspiro[4.4]nonane-2,4-dione  ligand  67  37  .  2022-03-23  2022-03-23
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as OK
;

data_comp_NYO
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
 NYO  C4   C  CR6   0   0.421  -0.9229  -20.4663  36.0754
 NYO  C5   C  CR16  0  -0.339  -0.7597  -19.5522  35.0014
 NYO  C6   C  CR16  0  -0.318  -1.8166  -18.8243  34.5167
 NYO  N1   N  NR5   0  -0.550  -6.8471  -16.4939  36.9472
 NYO  N3   N  NR15  0  -0.569  -7.7468  -17.8874  45.5577
 NYO  C2   C  CH2   0  -0.332   1.4492  -21.0726  35.9848
 NYO  C9   C  CR6   0   0.532  -5.5857  -19.3741  36.2695
 NYO  O    O  O     0  -0.467  -4.4726  -20.0439  36.6560
 NYO  C8   C  CR66  0   0.402  -3.2605  -19.8573  36.0876
 NYO  C25  C  CR16  0  -0.465  -2.2194  -20.6057  36.6002
 NYO  N    N  NT    0  -0.506   0.1296  -21.1584  36.5868
 NYO  C3   C  CH3   0  -0.664   1.6217  -21.9045  34.7193
 NYO  C1   C  CH2   0  -0.332  -0.0658  -22.1413  37.6382
 NYO  C    C  CH3   0  -0.666  -0.6109  -23.4817  37.1601
 NYO  C10  C  CR6   0  -0.222  -5.4741  -18.4371  35.1684
 NYO  C23  C  CR6   0   0.229  -4.2629  -18.2199  34.5826
 NYO  C24  C  CH3   0  -0.765  -4.0632  -17.2294  33.4806
 NYO  C7   C  CR66  0  -0.056  -3.1115  -18.9485  35.0419
 NYO  C11  C  CH2   0  -0.542  -6.7340  -17.7077  34.7935
 NYO  C12  C  CH2   0  -0.307  -6.8740  -16.3630  35.5065
 NYO  C22  C  CR5   0   0.700  -5.7053  -16.2908  37.7321
 NYO  O2   O  O     0  -0.467  -4.6345  -15.9102  37.3161
 NYO  N5   N  NR15  0  -0.679  -6.0504  -16.5941  38.9978
 NYO  C14  C  CR5   0  -0.065  -7.4316  -16.9800  39.1353
 NYO  C13  C  CR5   0   0.592  -7.8990  -16.9293  37.6914
 NYO  O3   O  O     0  -0.428  -9.0064  -17.1923  37.2885
 NYO  C21  C  CH2   0  -0.434  -8.2329  -16.0502  40.0526
 NYO  C20  C  CH2   0  -0.305  -7.8965  -16.5761  41.4394
 NYO  N2   N  NT    0  -0.491  -7.7502  -18.0102  41.2184
 NYO  C15  C  CH2   0  -0.207  -7.6283  -18.3410  39.8041
 NYO  C16  C  C     0   0.486  -7.8970  -19.0112  42.1112
 NYO  O1   O  O     0  -0.492  -7.9541  -20.1787  41.7431
 NYO  C17  C  CR5   0   0.006  -7.9730  -18.6805  43.5506
 NYO  N4   N  N     0  -0.432  -8.5485  -19.5771  44.4122
 NYO  C19  C  CR15  0   0.094  -8.4028  -19.0679  45.6020
 NYO  C18  C  CR15  0  -0.051  -7.4655  -17.6189  44.2600
 NYO  H1   H  HCR6  0   0.270   0.2056  -19.4087  34.5401
 NYO  H2   H  HCR6  0   0.264  -1.6322  -18.1377  33.7012
 NYO  H4   H  HCH2  0   0.257   2.1674  -21.4027  36.7350
 NYO  H5   H  HCH2  0   0.247   1.6959  -20.0276  35.7866
 NYO  H6   H  HCR6  0   0.280  -2.4383  -21.2911  37.4059
 NYO  H7   H  HCH3  0   0.233   2.6273  -21.7689  34.3198
 NYO  H8   H  HCH3  0   0.234   1.4837  -22.9662  34.9216
 NYO  H9   H  HCH3  0   0.231   0.9141  -21.6163  33.9416
 NYO  H10  H  HCH2  0   0.259   0.8993  -22.2953  38.1202
 NYO  H11  H  HCH2  0   0.247  -0.7146  -21.7249  38.4119
 NYO  H12  H  HCH3  0   0.234  -0.7504  -24.1496  38.0106
 NYO  H13  H  HCH3  0   0.232  -1.5739  -23.3779  36.6597
 NYO  H14  H  HCH3  0   0.234   0.0780  -23.9634  36.4671
 NYO  H15  H  HCH3  0   0.268  -4.9852  -16.7595  33.1539
 NYO  H16  H  HCH3  0   0.266  -3.3871  -16.4369  33.8065
 NYO  H17  H  HCH3  0   0.265  -3.6049  -17.7031  32.6114
 NYO  H18  H  HCH2  0   0.268  -6.7712  -17.5186  33.7204
 NYO  H19  H  HCH2  0   0.271  -7.6025  -18.3277  35.0138
 NYO  H20  H  HCH2  0   0.271  -6.0656  -15.6916  35.2212
 NYO  H21  H  HCH2  0   0.273  -7.8105  -15.8835  35.2210
 NYO  H22  H  HNR5  0   0.416  -5.4028  -16.5097  39.7652
 NYO  H23  H  HCH2  0   0.278  -7.9728  -15.0015  39.9176
 NYO  H24  H  HCH2  0   0.268  -9.2980  -16.1749  39.8491
 NYO  H25  H  HCH2  0   0.253  -6.9668  -16.1294  41.8040
 NYO  H26  H  HCH2  0   0.273  -8.6811  -16.3585  42.1630
 NYO  H27  H  HCH2  0   0.256  -8.5375  -18.8209  39.4324
 NYO  H28  H  HCH2  0   0.268  -6.7900  -19.0097  39.6141
 NYO  H30  H  HCR5  0   0.285  -8.7504  -19.5008  46.5274
 NYO  H31  H  HCR5  0   0.301  -6.9212  -16.7363  43.9726
 NYO  O4   O  O     0  -0.439  -6.5972  -19.6179  36.8901
 NYO  H3   H  HNR5  0   0.427  -7.5060  -17.3080  46.3477

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
 NYO  C24  C23  single    1.495  0.020  1.495
 NYO  C3   C2   single    1.524  0.020  1.524
 NYO  C6   C5   aromatic  1.372  0.020  1.372
 NYO  C6   C7   aromatic  1.403  0.020  1.403
 NYO  C23  C7   single    1.438  0.020  1.438
 NYO  C23  C10  double    1.363  0.020  1.363
 NYO  C5   C4   aromatic  1.420  0.020  1.420
 NYO  C11  C10  single    1.503  0.020  1.503
 NYO  C11  C12  single    1.528  0.020  1.528
 NYO  C7   C8   aromatic  1.393  0.020  1.393
 NYO  C10  C9   single    1.450  0.020  1.450
 NYO  C12  N1   single    1.447  0.020  1.447
 NYO  C2   N    single    1.453  0.020  1.453
 NYO  C4   N    single    1.359  0.020  1.359
 NYO  C4   C25  aromatic  1.406  0.020  1.406
 NYO  C8   C25  aromatic  1.381  0.020  1.381
 NYO  C8   O    single    1.352  0.020  1.352
 NYO  N    C1   single    1.452  0.020  1.452
 NYO  C9   O    single    1.355  0.020  1.355
 NYO  C9   O4   double    1.212  0.020  1.212
 NYO  C    C1   single    1.524  0.020  1.524
 NYO  N1   C13  single    1.360  0.020  1.360
 NYO  N1   C22  single    1.400  0.020  1.400
 NYO  O3   C13  double    1.207  0.020  1.207
 NYO  O2   C22  double    1.210  0.020  1.210
 NYO  C13  C14  single    1.519  0.020  1.519
 NYO  C22  N5   single    1.346  0.020  1.346
 NYO  N5   C14  single    1.441  0.020  1.441
 NYO  C14  C15  single    1.529  0.020  1.529
 NYO  C14  C21  single    1.532  0.020  1.532
 NYO  C15  N2   single    1.458  0.020  1.458
 NYO  C21  C20  single    1.521  0.020  1.521
 NYO  N2   C20  single    1.458  0.020  1.458
 NYO  N2   C16  single    1.349  0.020  1.349
 NYO  O1   C16  double    1.225  0.020  1.225
 NYO  C16  C17  single    1.479  0.020  1.479
 NYO  C17  C18  aromatic  1.374  0.020  1.374
 NYO  C17  N4   aromatic  1.370  0.020  1.370
 NYO  C18  N3   aromatic  1.355  0.020  1.355
 NYO  N4   C19  aromatic  1.302  0.020  1.302
 NYO  N3   C19  aromatic  1.351  0.020  1.351
 NYO  C5   H1   single    0.930  0.020  1.080
 NYO  C6   H2   single    0.930  0.020  1.080
 NYO  N3   H3   single    0.860  0.020  1.020
 NYO  C2   H4   single    0.970  0.020  1.090
 NYO  C2   H5   single    0.970  0.020  1.090
 NYO  C25  H6   single    0.930  0.020  1.080
 NYO  C3   H7   single    0.970  0.020  1.090
 NYO  C3   H8   single    0.970  0.020  1.090
 NYO  C3   H9   single    0.970  0.020  1.090
 NYO  C1   H10  single    0.970  0.020  1.090
 NYO  C1   H11  single    0.970  0.020  1.090
 NYO  C    H12  single    0.970  0.020  1.090
 NYO  C    H13  single    0.970  0.020  1.090
 NYO  C    H14  single    0.970  0.020  1.090
 NYO  C24  H15  single    0.970  0.020  1.090
 NYO  C24  H16  single    0.970  0.020  1.090
 NYO  C24  H17  single    0.970  0.020  1.090
 NYO  C11  H18  single    0.970  0.020  1.090
 NYO  C11  H19  single    0.970  0.020  1.090
 NYO  C12  H20  single    0.970  0.020  1.090
 NYO  C12  H21  single    0.970  0.020  1.090
 NYO  N5   H22  single    0.860  0.020  1.020
 NYO  C21  H23  single    0.970  0.020  1.090
 NYO  C21  H24  single    0.970  0.020  1.090
 NYO  C20  H25  single    0.970  0.020  1.090
 NYO  C20  H26  single    0.970  0.020  1.090
 NYO  C15  H27  single    0.970  0.020  1.090
 NYO  C15  H28  single    0.970  0.020  1.090
 NYO  C19  H30  single    0.930  0.020  1.080
 NYO  C18  H31  single    0.930  0.020  1.080

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
 NYO  N    C4   C25  121.55  3.000
 NYO  C25  C4   C5   116.89  3.000
 NYO  N    C4   C5   121.56  3.000
 NYO  H1   C5   C6   117.87  3.000
 NYO  H1   C5   C4   120.77  3.000
 NYO  C6   C5   C4   121.35  3.000
 NYO  H2   C6   C7   119.72  3.000
 NYO  H2   C6   C5   118.14  3.000
 NYO  C7   C6   C5   122.14  3.000
 NYO  C13  N1   C22  111.74  3.000
 NYO  C22  N1   C12  124.06  3.000
 NYO  C13  N1   C12  124.02  3.000
 NYO  H3   N3   C18  125.92  3.000
 NYO  H3   N3   C19  126.30  3.000
 NYO  C18  N3   C19  107.78  3.000
 NYO  H5   C2   H4   105.42  3.000
 NYO  H5   C2   C3   110.25  3.000
 NYO  H4   C2   C3   109.37  3.000
 NYO  H5   C2   N    109.69  3.000
 NYO  H4   C2   N    107.19  3.000
 NYO  C3   C2   N    114.50  3.000
 NYO  C10  C9   O    118.21  3.000
 NYO  O    C9   O4   116.12  3.000
 NYO  C10  C9   O4   125.68  3.000
 NYO  C8   O    C9   123.25  3.000
 NYO  C7   C8   C25  123.46  3.000
 NYO  C25  C8   O    116.44  3.000
 NYO  C7   C8   O    120.10  3.000
 NYO  H6   C25  C8   117.90  3.000
 NYO  H6   C25  C4   121.89  3.000
 NYO  C8   C25  C4   120.21  3.000
 NYO  C1   N    C2   117.52  3.000
 NYO  C1   N    C4   120.84  3.000
 NYO  C2   N    C4   121.14  3.000
 NYO  H9   C3   H8   107.93  3.000
 NYO  H9   C3   H7   107.72  3.000
 NYO  H8   C3   H7   107.82  3.000
 NYO  H9   C3   C2   111.99  3.000
 NYO  H8   C3   C2   111.30  3.000
 NYO  H7   C3   C2   109.92  3.000
 NYO  H11  C1   H10  105.46  3.000
 NYO  H11  C1   C    110.19  3.000
 NYO  H10  C1   C    109.34  3.000
 NYO  H11  C1   N    109.55  3.000
 NYO  H10  C1   N    107.26  3.000
 NYO  C    C1   N    114.60  3.000
 NYO  H14  C    H13  107.98  3.000
 NYO  H14  C    H12  107.83  3.000
 NYO  H13  C    H12  107.66  3.000
 NYO  H14  C    C1   111.24  3.000
 NYO  H13  C    C1   112.10  3.000
 NYO  H12  C    C1   109.86  3.000
 NYO  C11  C10  C23  124.08  3.000
 NYO  C11  C10  C9   116.00  3.000
 NYO  C23  C10  C9   119.85  3.000
 NYO  C7   C23  C24  117.66  3.000
 NYO  C7   C23  C10  119.58  3.000
 NYO  C24  C23  C10  122.76  3.000
 NYO  H17  C24  H16  107.04  3.000
 NYO  H17  C24  H15  107.76  3.000
 NYO  H16  C24  H15  107.56  3.000
 NYO  H17  C24  C23  110.84  3.000
 NYO  H16  C24  C23  110.10  3.000
 NYO  H15  C24  C23  113.28  3.000
 NYO  C23  C7   C8   118.98  3.000
 NYO  C8   C7   C6   115.94  3.000
 NYO  C23  C7   C6   125.08  3.000
 NYO  H19  C11  H18  105.70  3.000
 NYO  H19  C11  C12  109.47  3.000
 NYO  H18  C11  C12  107.66  3.000
 NYO  H19  C11  C10  109.97  3.000
 NYO  H18  C11  C10  110.99  3.000
 NYO  C12  C11  C10  112.78  3.000
 NYO  H21  C12  H20  107.33  3.000
 NYO  H21  C12  C11  110.09  3.000
 NYO  H20  C12  C11  110.63  3.000
 NYO  H21  C12  N1   108.45  3.000
 NYO  H20  C12  N1   107.63  3.000
 NYO  C11  C12  N1   112.53  3.000
 NYO  N5   C22  O2   128.37  3.000
 NYO  N5   C22  N1   106.57  3.000
 NYO  O2   C22  N1   125.06  3.000
 NYO  H22  N5   C14  124.46  3.000
 NYO  H22  N5   C22  122.16  3.000
 NYO  C14  N5   C22  113.31  3.000
 NYO  C15  C14  C21  102.18  3.000
 NYO  C21  C14  C13  112.83  3.000
 NYO  C15  C14  C13  113.96  3.000
 NYO  C21  C14  N5   113.32  3.000
 NYO  C15  C14  N5   113.80  3.000
 NYO  C13  C14  N5   101.27  3.000
 NYO  O3   C13  C14  126.32  3.000
 NYO  C14  C13  N1   107.03  3.000
 NYO  O3   C13  N1   126.62  3.000
 NYO  H24  C21  H23  108.67  3.000
 NYO  H24  C21  C20  110.27  3.000
 NYO  H23  C21  C20  113.15  3.000
 NYO  H24  C21  C14  109.23  3.000
 NYO  H23  C21  C14  112.66  3.000
 NYO  C20  C21  C14  102.73  3.000
 NYO  H26  C20  H25  108.01  3.000
 NYO  H26  C20  N2   111.67  3.000
 NYO  H25  C20  N2   111.51  3.000
 NYO  H26  C20  C21  112.17  3.000
 NYO  H25  C20  C21  110.53  3.000
 NYO  N2   C20  C21  102.94  3.000
 NYO  C16  N2   C15  118.86  3.000
 NYO  C16  N2   C20  128.20  3.000
 NYO  C15  N2   C20  112.25  3.000
 NYO  H28  C15  H27  108.14  3.000
 NYO  H28  C15  N2   111.90  3.000
 NYO  H27  C15  N2   111.09  3.000
 NYO  H28  C15  C14  111.79  3.000
 NYO  H27  C15  C14  110.42  3.000
 NYO  N2   C15  C14  103.48  3.000
 NYO  C17  C16  O1   120.20  3.000
 NYO  C17  C16  N2   118.93  3.000
 NYO  O1   C16  N2   120.87  3.000
 NYO  C18  C17  N4   109.64  3.000
 NYO  N4   C17  C16  119.17  3.000
 NYO  C18  C17  C16  131.02  3.000
 NYO  C19  N4   C17  105.77  3.000
 NYO  H30  C19  N4   126.20  3.000
 NYO  H30  C19  N3   122.34  3.000
 NYO  N4   C19  N3   111.46  3.000
 NYO  H31  C18  C17  133.06  3.000
 NYO  H31  C18  N3   121.56  3.000
 NYO  C17  C18  N3   105.35  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
 NYO  CONST_01  C7   C6   C5   C4      0.00   0.0  0
 NYO  CONST_02  C7   C8   C25  C4      0.00   0.0  0
 NYO  CONST_03  C8   C7   C6   C5      0.00   0.0  0
 NYO  CONST_04  C8   C25  C4   C5      0.00   0.0  0
 NYO  CONST_05  C25  C4   C5   C6      0.00   0.0  0
 NYO  CONST_06  C25  C8   C7   C6      0.00   0.0  0
 NYO  CONST_07  N4   C17  C18  N3      0.00   0.0  0
 NYO  CONST_08  C17  N4   C19  N3      0.00   0.0  0
 NYO  CONST_09  C19  N3   C18  C17     0.00   0.0  0
 NYO  CONST_10  C18  N3   C19  N4      0.00   0.0  0
 NYO  CONST_11  C18  C17  N4   C19     0.00   0.0  0
 NYO  CONST_12  C14  N5   C22  N1      0.00   0.0  0
 NYO  CONST_13  C14  C13  N1   C22     0.00   0.0  0
 NYO  CONST_14  C13  N1   C22  N5      0.00   0.0  0
 NYO  CONST_15  N    C4   C5   C6    180.00   0.0  0
 NYO  CONST_16  C16  C17  C18  N3    180.00   0.0  0
 NYO  CONST_17  N    C4   C25  C8    180.00   0.0  0
 NYO  CONST_18  C19  N4   C17  C16   180.00   0.0  0
 NYO  CONST_19  C17  C16  N2   C20     0.00   0.0  0
 NYO  CONST_20  C17  C16  N2   C15   180.00   0.0  0
 NYO  CONST_21  C14  C13  N1   C12   180.00   0.0  0
 NYO  CONST_22  N5   C22  N1   C12   180.00   0.0  0
 NYO  CONST_23  C13  N1   C22  O2    180.00   0.0  0
 NYO  CONST_24  C14  N5   C22  O2    180.00   0.0  0
 NYO  CONST_25  H2   C6   C5   C4    180.00   0.0  0
 NYO  CONST_26  H6   C25  C4   C5    180.00   0.0  0
 NYO  CONST_27  H1   C5   C4   C25   180.00   0.0  0
 NYO  CONST_28  H3   N3   C18  C17   180.00   0.0  0
 NYO  CONST_29  H30  C19  N4   C17   180.00   0.0  0
 NYO  CONST_30  H31  C18  C17  N4    180.00   0.0  0
 NYO  CONST_31  H22  N5   C22  N1    180.00   0.0  0
 NYO  CONST_32  O1   C16  N2   C20   180.00   0.0  0
 NYO  CONST_33  O1   C16  N2   C15     0.00   0.0  0
 NYO  CONST_34  C2   N    C4   C5      0.00   0.0  0
 NYO  CONST_35  C1   N    C4   C5    180.00   0.0  0
 NYO  CONST_36  C25  C4   N    C2    180.00   0.0  0
 NYO  CONST_37  C1   N    C4   C25     0.00   0.0  0
 NYO  CONST_38  O2   C22  N1   C12     0.00   0.0  0
 NYO  Var_01    C10  C23  C7   C6    179.47  30.0  1
 NYO  Var_02    C7   C23  C10  C9      1.53  30.0  1
 NYO  Var_03    C7   C8   O    C9     -0.61  30.0  1
 NYO  Var_04    C23  C10  C9   O      -2.10  30.0  1
 NYO  Var_05    C10  C9   O    C8      1.65  30.0  1
 NYO  Var_06    C20  N2   C15  C14    10.73  30.0  1
 NYO  Var_07    N2   C20  C21  C14   -33.88  30.0  1
 NYO  Var_08    C15  N2   C20  C21    14.67  30.0  1
 NYO  Var_09    C18  C17  C16  N2    -26.83  30.0  2
 NYO  Var_10    C10  C11  C12  N1    -57.61  30.0  3
 NYO  Var_11    C12  C11  C10  C9     92.59  30.0  1
 NYO  Var_12    C13  N1   C12  C11   -77.18  30.0  3
 NYO  Var_13    H15  C24  C23  C10    -4.03  30.0  3
 NYO  Var_14    C3   C2   N    C4    -78.05  30.0  2
 NYO  Var_15    C    C1   N    C4     78.13  30.0  3
 NYO  Var_16    H7   C3   C2   N     178.78  30.0  3
 NYO  Var_17    H12  C    C1   N    -178.62  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
 NYO  chir_01  C14  N5  C15  C21  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
 NYO  plan-1  C9   0.020
 NYO  plan-1  O    0.020
 NYO  plan-1  C10  0.020
 NYO  plan-1  O4   0.020
 NYO  plan-2  C4   0.020
 NYO  plan-2  C5   0.020
 NYO  plan-2  C6   0.020
 NYO  plan-2  O    0.020
 NYO  plan-2  C8   0.020
 NYO  plan-2  C25  0.020
 NYO  plan-2  N    0.020
 NYO  plan-2  C23  0.020
 NYO  plan-2  C7   0.020
 NYO  plan-2  H1   0.020
 NYO  plan-2  H2   0.020
 NYO  plan-2  H6   0.020
 NYO  plan-3  N3   0.020
 NYO  plan-3  C16  0.020
 NYO  plan-3  C17  0.020
 NYO  plan-3  N4   0.020
 NYO  plan-3  C19  0.020
 NYO  plan-3  C18  0.020
 NYO  plan-3  H30  0.020
 NYO  plan-3  H31  0.020
 NYO  plan-3  H3   0.020
 NYO  plan-4  C4   0.020
 NYO  plan-4  C2   0.020
 NYO  plan-4  N    0.020
 NYO  plan-4  C1   0.020
 NYO  plan-5  N1   0.020
 NYO  plan-5  C12  0.020
 NYO  plan-5  C22  0.020
 NYO  plan-5  O2   0.020
 NYO  plan-5  N5   0.020
 NYO  plan-5  C14  0.020
 NYO  plan-5  C13  0.020
 NYO  plan-5  O3   0.020
 NYO  plan-5  H22  0.020
 NYO  plan-6  C20  0.020
 NYO  plan-6  N2   0.020
 NYO  plan-6  C15  0.020
 NYO  plan-6  C16  0.020
 NYO  plan-6  O1   0.020
 NYO  plan-6  C17  0.020

