# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Mon Aug  1 23:55:10 2022
#   Inital geometry file: a 144 line input string
#   Ligand name: N-{2-[7-(diethylamino)-4-methyl-2-oxo-2H-1-benzopyran-3-yl]ethyl}-N'-[(pyridin-3-yl)methyl]urea
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CCN(CC)c1ccc2C(=C(CCNC(=O)NCc3cccnc3)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
 NY9  NY9  "N-{2-[7-(diethylamino)-4-methyl-2-oxo-2H-1-benzopyran-3-yl]ethyl}-N'-[(pyridin-3-yl)methyl]urea"
  ligand  58  30  .  2022-08-10  2022-08-10
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_NY9
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
 NY9  O2   O  O     0  -0.434   -6.0615  18.6915  -37.5929
 NY9  C9   C  CR6   0   0.530   -5.2104  18.5056  -36.7535
 NY9  O    O  O     0  -0.469   -4.0388  19.1653  -36.9314
 NY9  C8   C  CR66  0   0.401   -2.9987  19.0679  -36.0723
 NY9  C22  C  CR16  0  -0.466   -1.8609  19.7807  -36.3986
 NY9  C4   C  CR6   0   0.419   -0.7291  19.7292  -35.5662
 NY9  N    N  NT    0  -0.506    0.4270  20.3664  -35.8955
 NY9  C2   C  CH2   0  -0.331    1.5713  20.3562  -35.0006
 NY9  C3   C  CH3   0  -0.663    1.4953  21.3680  -33.8649
 NY9  C1   C  CH2   0  -0.330    0.5023  21.2113  -37.0740
 NY9  C    C  CH3   0  -0.665   -0.1321  22.5878  -36.9106
 NY9  C10  C  CR6   0  -0.223   -5.3476  17.6410  -35.5937
 NY9  C20  C  CR6   0   0.219   -4.3264  17.5444  -34.6956
 NY9  C21  C  CH3   0  -0.773   -4.3925  16.6975  -33.4638
 NY9  C7   C  CR66  0  -0.060   -3.1083  18.2780  -34.9295
 NY9  C6   C  CR16  0  -0.316   -1.9867  18.2613  -34.0877
 NY9  C5   C  CR16  0  -0.341   -0.8420  18.9602  -34.3790
 NY9  C11  C  CH2   0  -0.529   -6.6748  16.9513  -35.4720
 NY9  C12  C  CH2   0  -0.291   -7.7516  17.8402  -34.8385
 NY9  N1   N  NH1   0  -0.669   -7.4405  18.2806  -33.5007
 NY9  C13  C  C     0   0.743   -7.5772  17.4597  -32.4263
 NY9  O1   O  O     0  -0.531   -8.1135  16.3587  -32.4921
 NY9  N2   N  NH1   0  -0.680   -7.0743  17.9455  -31.2569
 NY9  C14  C  CH2   0  -0.344   -7.2648  17.2347  -30.0215
 NY9  C15  C  CR6   0   0.012   -8.6832  17.2366  -29.5051
 NY9  C19  C  CR16  0  -0.192   -9.1878  16.1562  -28.7934
 NY9  C18  C  CR16  0  -0.316  -10.4807  16.2107  -28.2972
 NY9  C17  C  CR16  0  -0.076  -11.2313  17.3516  -28.5356
 NY9  N3   N  N     0  -0.398  -10.7675  18.3922  -29.2178
 NY9  C16  C  CR16  0  -0.089   -9.5268  18.3279  -29.6855
 NY9  H1   H  HCR6  0   0.279   -1.8730  20.3630  -37.3086
 NY9  H2   H  HCH2  0   0.247    1.7154  19.3506  -34.6015
 NY9  H3   H  HCH2  0   0.257    2.4560  20.5569  -35.6050
 NY9  H4   H  HCH3  0   0.233    2.3745  21.2773  -33.2260
 NY9  H5   H  HCH3  0   0.234    1.4644  22.3885  -34.2458
 NY9  H6   H  HCH3  0   0.230    0.6143  21.2149  -33.2403
 NY9  H7   H  HCH2  0   0.246    0.0562  20.6908  -37.9248
 NY9  H8   H  HCH2  0   0.258    1.5570  21.3265  -37.3227
 NY9  H9   H  HCH3  0   0.233   -0.0615  23.1430  -37.8465
 NY9  H10  H  HCH3  0   0.232   -1.1867  22.5213  -36.6432
 NY9  H11  H  HCH3  0   0.234    0.3742  23.1678  -36.1393
 NY9  H12  H  HCH3  0   0.264   -3.5347  16.0259  -33.4121
 NY9  H13  H  HCH3  0   0.261   -4.3619  17.3223  -32.5692
 NY9  H14  H  HCH3  0   0.265   -5.2899  16.0911  -33.4106
 NY9  H15  H  HCR6  0   0.263   -2.0096  17.6843  -33.1728
 NY9  H16  H  HCR6  0   0.269   -0.0237  18.9020  -33.6772
 NY9  H17  H  HCH2  0   0.254   -7.0265  16.6540  -36.4615
 NY9  H18  H  HCH2  0   0.254   -6.5889  16.0301  -34.8975
 NY9  H19  H  HCH2  0   0.250   -7.9010  18.7298  -35.4496
 NY9  H20  H  HCH2  0   0.249   -8.6997  17.3027  -34.8294
 NY9  H21  H  HNH1  0   0.391   -6.8679  19.1047  -33.4137
 NY9  H22  H  HNH1  0   0.397   -6.7337  18.8913  -31.2104
 NY9  H23  H  HCH2  0   0.256   -6.9195  16.2041  -30.1214
 NY9  H24  H  HCH2  0   0.274   -6.6137  17.7020  -29.2805
 NY9  H25  H  HCR6  0   0.265   -8.5750  15.2764  -28.6338
 NY9  H26  H  HCR6  0   0.268  -10.9034  15.3839  -27.7426
 NY9  H27  H  HCR6  0   0.259  -12.2471  17.4275  -28.1633
 NY9  H28  H  HCR6  0   0.251   -9.1831  19.1937  -30.2429

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
 NY9  O2   C9   double    1.210  0.020  1.210
 NY9  C1   C    single    1.524  0.020  1.524
 NY9  C1   N    single    1.452  0.020  1.452
 NY9  O    C9   single    1.356  0.020  1.356
 NY9  O    C8   single    1.353  0.020  1.353
 NY9  C9   C10  single    1.453  0.020  1.453
 NY9  C22  C8   aromatic  1.382  0.020  1.382
 NY9  C22  C4   aromatic  1.406  0.020  1.406
 NY9  C8   C7   aromatic  1.394  0.020  1.394
 NY9  N    C4   single    1.360  0.020  1.360
 NY9  N    C2   single    1.453  0.020  1.453
 NY9  C11  C10  single    1.501  0.020  1.501
 NY9  C11  C12  single    1.533  0.020  1.533
 NY9  C10  C20  double    1.363  0.020  1.363
 NY9  C4   C5   aromatic  1.419  0.020  1.419
 NY9  C2   C3   single    1.523  0.020  1.523
 NY9  C7   C20  single    1.441  0.020  1.441
 NY9  C7   C6   aromatic  1.402  0.020  1.402
 NY9  C20  C21  single    1.496  0.020  1.496
 NY9  C12  N1   single    1.442  0.020  1.442
 NY9  C5   C6   aromatic  1.372  0.020  1.372
 NY9  N1   C13  single    1.359  0.020  1.359
 NY9  C13  O1   double    1.227  0.020  1.227
 NY9  C13  N2   single    1.362  0.020  1.362
 NY9  N2   C14  single    1.438  0.020  1.438
 NY9  C14  C15  single    1.509  0.020  1.509
 NY9  C15  C16  aromatic  1.391  0.020  1.391
 NY9  C15  C19  aromatic  1.389  0.020  1.389
 NY9  C16  N3   aromatic  1.327  0.020  1.327
 NY9  C19  C18  aromatic  1.386  0.020  1.386
 NY9  N3   C17  aromatic  1.328  0.020  1.328
 NY9  C18  C17  aromatic  1.386  0.020  1.386
 NY9  C22  H1   single    0.930  0.020  1.080
 NY9  C2   H2   single    0.970  0.020  1.090
 NY9  C2   H3   single    0.970  0.020  1.090
 NY9  C3   H4   single    0.970  0.020  1.090
 NY9  C3   H5   single    0.970  0.020  1.090
 NY9  C3   H6   single    0.970  0.020  1.090
 NY9  C1   H7   single    0.970  0.020  1.090
 NY9  C1   H8   single    0.970  0.020  1.090
 NY9  C    H9   single    0.970  0.020  1.090
 NY9  C    H10  single    0.970  0.020  1.090
 NY9  C    H11  single    0.970  0.020  1.090
 NY9  C21  H12  single    0.970  0.020  1.090
 NY9  C21  H13  single    0.970  0.020  1.090
 NY9  C21  H14  single    0.970  0.020  1.090
 NY9  C6   H15  single    0.930  0.020  1.080
 NY9  C5   H16  single    0.930  0.020  1.080
 NY9  C11  H17  single    0.970  0.020  1.090
 NY9  C11  H18  single    0.970  0.020  1.090
 NY9  C12  H19  single    0.970  0.020  1.090
 NY9  C12  H20  single    0.970  0.020  1.090
 NY9  N1   H21  single    0.860  0.020  1.020
 NY9  N2   H22  single    0.860  0.020  1.020
 NY9  C14  H23  single    0.970  0.020  1.090
 NY9  C14  H24  single    0.970  0.020  1.090
 NY9  C19  H25  single    0.930  0.020  1.080
 NY9  C18  H26  single    0.930  0.020  1.080
 NY9  C17  H27  single    0.930  0.020  1.080
 NY9  C16  H28  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
 NY9  C10  C9   O    118.40  3.000
 NY9  C10  C9   O2   125.37  3.000
 NY9  O    C9   O2   116.23  3.000
 NY9  C8   O    C9   123.09  3.000
 NY9  C7   C8   C22  123.43  3.000
 NY9  C7   C8   O    120.08  3.000
 NY9  C22  C8   O    116.49  3.000
 NY9  H1   C22  C4   121.83  3.000
 NY9  H1   C22  C8   117.89  3.000
 NY9  C4   C22  C8   120.28  3.000
 NY9  C5   C4   N    121.60  3.000
 NY9  C5   C4   C22  116.82  3.000
 NY9  N    C4   C22  121.57  3.000
 NY9  C1   N    C2   117.59  3.000
 NY9  C2   N    C4   121.13  3.000
 NY9  C1   N    C4   120.87  3.000
 NY9  H3   C2   H2   105.38  3.000
 NY9  H3   C2   C3   109.38  3.000
 NY9  H2   C2   C3   110.24  3.000
 NY9  H3   C2   N    107.24  3.000
 NY9  H2   C2   N    109.61  3.000
 NY9  C3   C2   N    114.55  3.000
 NY9  H6   C3   H5   107.98  3.000
 NY9  H6   C3   H4   107.70  3.000
 NY9  H5   C3   H4   107.79  3.000
 NY9  H6   C3   C2   111.97  3.000
 NY9  H5   C3   C2   111.27  3.000
 NY9  H4   C3   C2   109.96  3.000
 NY9  H8   C1   H7   105.53  3.000
 NY9  H8   C1   C    109.38  3.000
 NY9  H7   C1   C    110.11  3.000
 NY9  H8   C1   N    107.27  3.000
 NY9  H7   C1   N    109.49  3.000
 NY9  C    C1   N    114.64  3.000
 NY9  H11  C    H10  107.96  3.000
 NY9  H11  C    H9   107.84  3.000
 NY9  H10  C    H9   107.71  3.000
 NY9  H11  C    C1   111.29  3.000
 NY9  H10  C    C1   111.95  3.000
 NY9  H9   C    C1   109.93  3.000
 NY9  C11  C10  C20  125.20  3.000
 NY9  C20  C10  C9   119.82  3.000
 NY9  C11  C10  C9   114.94  3.000
 NY9  C7   C20  C21  117.33  3.000
 NY9  C21  C20  C10  123.32  3.000
 NY9  C7   C20  C10  119.35  3.000
 NY9  H14  C21  H13  107.64  3.000
 NY9  H14  C21  H12  107.71  3.000
 NY9  H13  C21  H12  106.95  3.000
 NY9  H14  C21  C20  113.18  3.000
 NY9  H13  C21  C20  110.45  3.000
 NY9  H12  C21  C20  110.66  3.000
 NY9  C6   C7   C20  124.92  3.000
 NY9  C6   C7   C8   115.85  3.000
 NY9  C20  C7   C8   119.22  3.000
 NY9  H15  C6   C5   117.95  3.000
 NY9  H15  C6   C7   119.80  3.000
 NY9  C5   C6   C7   122.25  3.000
 NY9  H16  C5   C6   117.82  3.000
 NY9  H16  C5   C4   120.85  3.000
 NY9  C6   C5   C4   121.33  3.000
 NY9  H18  C11  H17  105.86  3.000
 NY9  H18  C11  C12  109.14  3.000
 NY9  H17  C11  C12  107.83  3.000
 NY9  H18  C11  C10  111.21  3.000
 NY9  H17  C11  C10  109.68  3.000
 NY9  C12  C11  C10  112.84  3.000
 NY9  H20  C12  H19  106.74  3.000
 NY9  H20  C12  N1   109.29  3.000
 NY9  H19  C12  N1   107.48  3.000
 NY9  H20  C12  C11  109.18  3.000
 NY9  H19  C12  C11  109.75  3.000
 NY9  N1   C12  C11  114.13  3.000
 NY9  H21  N1   C13  118.89  3.000
 NY9  H21  N1   C12  116.91  3.000
 NY9  C13  N1   C12  121.81  3.000
 NY9  N2   C13  O1   121.83  3.000
 NY9  N2   C13  N1   115.22  3.000
 NY9  O1   C13  N1   122.94  3.000
 NY9  H22  N2   C14  118.01  3.000
 NY9  H22  N2   C13  119.98  3.000
 NY9  C14  N2   C13  120.82  3.000
 NY9  H24  C14  H23  106.12  3.000
 NY9  H24  C14  C15  109.13  3.000
 NY9  H23  C14  C15  109.25  3.000
 NY9  H24  C14  N2   107.02  3.000
 NY9  H23  C14  N2   110.25  3.000
 NY9  C15  C14  N2   114.69  3.000
 NY9  C16  C15  C19  117.15  3.000
 NY9  C19  C15  C14  121.06  3.000
 NY9  C16  C15  C14  121.77  3.000
 NY9  H25  C19  C18  120.43  3.000
 NY9  H25  C19  C15  120.10  3.000
 NY9  C18  C19  C15  119.47  3.000
 NY9  H26  C18  C17  120.38  3.000
 NY9  H26  C18  C19  121.21  3.000
 NY9  C17  C18  C19  118.41  3.000
 NY9  H27  C17  N3   116.66  3.000
 NY9  H27  C17  C18  120.37  3.000
 NY9  N3   C17  C18  122.97  3.000
 NY9  C16  N3   C17  118.00  3.000
 NY9  H28  C16  N3   115.99  3.000
 NY9  H28  C16  C15  120.02  3.000
 NY9  N3   C16  C15  123.99  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
 NY9  CONST_01  C5   C4   C22  C8      0.00   0.0  0
 NY9  CONST_02  C5   C6   C7   C8      0.00   0.0  0
 NY9  CONST_03  C6   C7   C8   C22     0.00   0.0  0
 NY9  CONST_04  C6   C5   C4   C22     0.00   0.0  0
 NY9  CONST_05  C7   C8   C22  C4      0.00   0.0  0
 NY9  CONST_06  C7   C6   C5   C4      0.00   0.0  0
 NY9  CONST_07  C17  N3   C16  C15     0.00   0.0  0
 NY9  CONST_08  C17  C18  C19  C15     0.00   0.0  0
 NY9  CONST_09  N3   C16  C15  C19     0.00   0.0  0
 NY9  CONST_10  N3   C17  C18  C19     0.00   0.0  0
 NY9  CONST_11  C16  C15  C19  C18     0.00   0.0  0
 NY9  CONST_12  C16  N3   C17  C18     0.00   0.0  0
 NY9  CONST_13  N    C4   C22  C8    180.00   0.0  0
 NY9  CONST_14  C6   C5   C4   N     180.00   0.0  0
 NY9  CONST_15  N3   C16  C15  C14   180.00   0.0  0
 NY9  CONST_16  C18  C19  C15  C14   180.00   0.0  0
 NY9  CONST_17  H1   C22  C8   O       0.00   0.0  0
 NY9  CONST_18  H15  C6   C7   C8    180.00   0.0  0
 NY9  CONST_19  H16  C5   C4   C22   180.00   0.0  0
 NY9  CONST_20  H15  C6   C5   C4    180.00   0.0  0
 NY9  CONST_21  H15  C6   C7   C20     0.00   0.0  0
 NY9  CONST_22  H1   C22  C8   C7    180.00   0.0  0
 NY9  CONST_23  H16  C5   C6   C7    180.00   0.0  0
 NY9  CONST_24  H1   C22  C4   C5    180.00   0.0  0
 NY9  CONST_25  H26  C18  C19  C15   180.00   0.0  0
 NY9  CONST_26  H28  C16  C15  C19   180.00   0.0  0
 NY9  CONST_27  H27  C17  C18  C19   180.00   0.0  0
 NY9  CONST_28  H28  C16  N3   C17   180.00   0.0  0
 NY9  CONST_29  H25  C19  C18  C17   180.00   0.0  0
 NY9  CONST_30  H26  C18  C17  N3    180.00   0.0  0
 NY9  CONST_31  H25  C19  C15  C16   180.00   0.0  0
 NY9  CONST_32  H27  C17  N3   C16   180.00   0.0  0
 NY9  CONST_33  C1   N    C4   C22     0.00   0.0  0
 NY9  CONST_34  C2   N    C4   C22   180.00   0.0  0
 NY9  CONST_35  C5   C4   N    C2      0.00   0.0  0
 NY9  CONST_36  C5   C4   N    C1    180.00   0.0  0
 NY9  CONST_37  O1   C13  N1   C12     0.00   0.0  0
 NY9  CONST_38  C14  N2   C13  O1      0.00   0.0  0
 NY9  CONST_39  N2   C13  N1   C12   180.00   0.0  0
 NY9  CONST_40  C14  N2   C13  N1    180.00   0.0  0
 NY9  CONST_41  H21  N1   C13  O1    180.00   0.0  0
 NY9  CONST_42  H22  N2   C13  O1    180.00   0.0  0
 NY9  CONST_43  H22  N2   C13  N1      0.00   0.0  0
 NY9  CONST_44  H21  N1   C13  N2      0.00   0.0  0
 NY9  Var_01    C22  C8   O    C9    178.89  30.0  1
 NY9  Var_02    C7   C8   O    C9     -1.03  30.0  1
 NY9  Var_03    C7   C20  C10  C9     -1.59  30.0  1
 NY9  Var_04    C20  C10  C9   O       2.11  30.0  1
 NY9  Var_05    C10  C9   O    C8     -0.78  30.0  1
 NY9  Var_06    C10  C20  C7   C8     -0.21  30.0  1
 NY9  Var_07    C6   C7   C20  C10  -179.82  30.0  1
 NY9  Var_08    C8   O    C9   O2    179.40  30.0  1
 NY9  Var_09    C20  C10  C9   O2   -178.10  30.0  1
 NY9  Var_10    C21  C20  C10  C9    178.92  30.0  1
 NY9  Var_11    C11  C10  C9   O     179.93  30.0  1
 NY9  Var_12    C21  C20  C7   C8    179.32  30.0  1
 NY9  Var_13    C6   C7   C20  C21    -0.29  30.0  1
 NY9  Var_14    C11  C10  C20  C7   -179.17  30.0  1
 NY9  Var_15    C11  C10  C9   O2     -0.28  30.0  1
 NY9  Var_16    C12  C11  C10  C9    -82.26  30.0  1
 NY9  Var_17    C12  C11  C10  C20    95.42  30.0  1
 NY9  Var_18    C11  C10  C20  C21     1.34  30.0  1
 NY9  Var_19    C16  C15  C14  N2    -34.22  30.0  2
 NY9  Var_20    C19  C15  C14  N2    147.64  30.0  2
 NY9  Var_21    H17  C11  C10  C9     37.97  30.0  1
 NY9  Var_22    H18  C11  C10  C9    154.72  30.0  1
 NY9  Var_23    H12  C21  C20  C10   126.97  30.0  3
 NY9  Var_24    H13  C21  C20  C10  -114.80  30.0  3
 NY9  Var_25    H14  C21  C20  C10     5.97  30.0  3
 NY9  Var_26    H17  C11  C10  C20  -144.35  30.0  1
 NY9  Var_27    H18  C11  C10  C20   -27.60  30.0  1
 NY9  Var_28    H12  C21  C20  C7    -52.54  30.0  3
 NY9  Var_29    H13  C21  C20  C7     65.70  30.0  3
 NY9  Var_30    H14  C21  C20  C7   -173.53  30.0  3
 NY9  Var_31    H23  C14  C15  C19    23.30  30.0  2
 NY9  Var_32    H24  C14  C15  C19   -92.32  30.0  2
 NY9  Var_33    H23  C14  C15  C16  -158.56  30.0  2
 NY9  Var_34    H24  C14  C15  C16    85.82  30.0  2
 NY9  Var_35    C    C1   N    C4     77.38  30.0  2
 NY9  Var_36    C3   C2   N    C4    -80.65  30.0  3
 NY9  Var_37    N1   C12  C11  C10   -60.47  30.0  3
 NY9  Var_38    C15  C14  N2   C13   -70.01  30.0  3
 NY9  Var_39    H7   C1   N    C4    -46.92  30.0  2
 NY9  Var_40    H8   C1   N    C4   -160.96  30.0  2
 NY9  Var_41    H2   C2   N    C4     43.86  30.0  3
 NY9  Var_42    H3   C2   N    C4    157.78  30.0  3
 NY9  Var_43    H19  C12  C11  C10    60.23  30.0  3
 NY9  Var_44    H20  C12  C11  C10   176.91  30.0  3
 NY9  Var_45    H22  N2   C14  C15    97.51  30.0  2
 NY9  Var_46    C    C1   N    C2    -95.34  30.0  2
 NY9  Var_47    C1   N    C2   C3     92.05  30.0  1
 NY9  Var_48    C13  N1   C12  C11   -77.46  30.0  3
 NY9  Var_49    H9   C    C1   N    -178.16  30.0  3
 NY9  Var_50    H10  C    C1   N     -58.49  30.0  3
 NY9  Var_51    H11  C    C1   N      62.43  30.0  3
 NY9  Var_52    H4   C3   C2   N     178.42  30.0  3
 NY9  Var_53    H5   C3   C2   N     -62.23  30.0  3
 NY9  Var_54    H6   C3   C2   N      58.72  30.0  3
 NY9  Var_55    H7   C1   N    C2    140.36  30.0  2
 NY9  Var_56    H8   C1   N    C2     26.32  30.0  2
 NY9  Var_57    H2   C2   N    C1   -143.44  30.0  3
 NY9  Var_58    H3   C2   N    C1    -29.52  30.0  3
 NY9  Var_59    H21  N1   C12  C11    84.77  30.0  3
 NY9  Var_60    H17  C11  C12  N1    178.25  30.0  1
 NY9  Var_61    H18  C11  C12  N1     63.70  30.0  1
 NY9  Var_62    H19  C12  N1   C13   160.58  30.0  2
 NY9  Var_63    H20  C12  N1   C13    45.10  30.0  2
 NY9  Var_64    H23  C14  N2   C13    53.80  30.0  3
 NY9  Var_65    H24  C14  N2   C13   168.79  30.0  3

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
 NY9  plan-1  C14  0.020
 NY9  plan-1  C15  0.020
 NY9  plan-1  C19  0.020
 NY9  plan-1  C18  0.020
 NY9  plan-1  C17  0.020
 NY9  plan-1  N3   0.020
 NY9  plan-1  C16  0.020
 NY9  plan-1  H25  0.020
 NY9  plan-1  H26  0.020
 NY9  plan-1  H27  0.020
 NY9  plan-1  H28  0.020
 NY9  plan-2  O    0.020
 NY9  plan-2  C8   0.020
 NY9  plan-2  C22  0.020
 NY9  plan-2  C4   0.020
 NY9  plan-2  N    0.020
 NY9  plan-2  C20  0.020
 NY9  plan-2  C7   0.020
 NY9  plan-2  C6   0.020
 NY9  plan-2  C5   0.020
 NY9  plan-2  H1   0.020
 NY9  plan-2  H15  0.020
 NY9  plan-2  H16  0.020
 NY9  plan-3  C12  0.020
 NY9  plan-3  N1   0.020
 NY9  plan-3  C13  0.020
 NY9  plan-3  O1   0.020
 NY9  plan-3  N2   0.020
 NY9  plan-3  C14  0.020
 NY9  plan-3  H21  0.020
 NY9  plan-3  H22  0.020
 NY9  plan-4  C4   0.020
 NY9  plan-4  N    0.020
 NY9  plan-4  C2   0.020
 NY9  plan-4  C1   0.020
 NY9  plan-5  O2   0.020
 NY9  plan-5  C9   0.020
 NY9  plan-5  O    0.020
 NY9  plan-5  C10  0.020

