# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Sat Apr 11 20:25:58 2020
#   Inital geometry file: a 154 line input string
#   Ligand name: 4-acetyl-1-(3-{4-amino-5-[1-(2,2,2-trifluoroethyl)-1H-pyrazol-5-yl]pyrrolo[2,1-f][1,2,4]triazin-7-yl}phenyl)-3,3-dimethylpiperazin-2-one
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CC(=O)N1CCN(c2cccc(c2)c3cc(c4ccnn4CC(F)(F)F)c5n3ncnc5N)C(=O)C1(C)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
 9EM  9EM  4-acetyl-1-(3-{4-amino-5-[1-(2,2,2-trifluoroethyl)-1H-pyrazol-5-yl]pyrrolo[2,1-f][1,2,4]triazin-7-yl}phenyl)-3,3-dimethylpiperazin-2-one  ligand  63  38  .  2021-08-06  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_9EM
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
 9EM  C15  C  CH3   0  -0.663   4.9661   0.4809  -2.2400
 9EM  C19  C  CH3   0  -0.641   6.8075  -0.9747  -1.2765
 9EM  C23  C  C     0   0.554   4.4784  -0.9906  -0.3874
 9EM  C11  C  CH2   0  -0.272   4.1867   0.5227   1.5321
 9EM  C34  C  CR16  0  -0.285   0.2700  -2.6137   1.7822
 9EM  C27  C  CR16  0  -0.278   2.6459  -2.2755   2.0139
 9EM  C33  C  CR6   0   0.065   0.2070  -1.6184   0.8041
 9EM  O1   O  O     0  -0.492   7.2539   2.1050  -1.5208
 9EM  C2   C  C     0   0.543   6.7985   1.9989  -0.3917
 9EM  C3   C  CH3   0  -0.811   7.1339   3.0409   0.6539
 9EM  N7   N  NT    0  -0.478   5.9788   0.9793  -0.0197
 9EM  C8   C  CH2   0  -0.363   5.6705   0.7125   1.3694
 9EM  C14  C  CT    0  -0.001   5.5984  -0.0913  -0.9587
 9EM  O24  O  O     0  -0.478   4.2004  -2.0245  -0.9721
 9EM  N25  N  NT    0  -0.581   3.7636  -0.5715   0.6776
 9EM  C26  C  CR6   0   0.348   2.5892  -1.2855   1.0431
 9EM  C29  C  CR16  0  -0.247   1.4806  -2.9340   2.3776
 9EM  C31  C  CR16  0  -0.346   1.3849  -0.9614   0.4414
 9EM  C36  C  CR5   0   0.359  -1.0417  -1.1914   0.1782
 9EM  C37  C  CR15  0  -0.409  -1.3974   0.0827  -0.2401
 9EM  C39  C  CR5   0  -0.020  -2.6836   0.0366  -0.7939
 9EM  C40  C  CR56  0   0.316  -3.1032  -1.2853  -0.7054
 9EM  C41  C  CR6   0   0.409  -4.2763  -2.0253  -1.0461
 9EM  N42  N  NH2   0  -0.821  -5.3301  -1.4269  -1.5903
 9EM  N45  N  N     0  -0.477  -4.3242  -3.3249  -0.8150
 9EM  C46  C  CR16  0   0.069  -3.2394  -3.8919  -0.2632
 9EM  N48  N  N     0  -0.275  -2.1279  -3.3337   0.1014
 9EM  N49  N  N     0  -0.435  -2.0901  -2.0050  -0.1132
 9EM  C50  C  CR5   0   0.342  -3.4317   1.1588  -1.3462
 9EM  C51  C  CR15  0  -0.556  -3.8354   1.4246  -2.6361
 9EM  C53  C  CR15  0  -0.063  -4.4888   2.6656  -2.5573
 9EM  N55  N  N     0  -0.258  -4.4901   3.1305  -1.3259
 9EM  N56  N  NR5   0  -0.344  -3.8450   2.2170  -0.6013
 9EM  C57  C  CH2   0  -0.501  -3.7721   2.3650   0.8250
 9EM  C60  C  CT    0   0.991  -5.0162   1.8281   1.5032
 9EM  F61  F  F     0  -0.302  -5.2202   0.5364   1.2175
 9EM  F62  F  F     0  -0.302  -4.9026   1.9353   2.8311
 9EM  F63  F  F     0  -0.299  -6.1212   2.4853   1.1397
 9EM  H1   H  HCH3  0   0.262   5.6981   1.0155  -2.8346
 9EM  H2   H  HCH3  0   0.244   4.5661  -0.3300  -2.8455
 9EM  H3   H  HCH3  0   0.238   4.1504   1.1649  -1.9993
 9EM  H4   H  HCH3  0   0.248   7.5737  -0.3936  -1.7838
 9EM  H5   H  HCH3  0   0.236   7.2393  -1.3907  -0.3645
 9EM  H6   H  HCH3  0   0.241   6.5250  -1.8014  -1.9243
 9EM  H7   H  HCH2  0   0.269   3.9614   0.2659   2.5677
 9EM  H8   H  HCH2  0   0.258   3.6486   1.4425   1.2878
 9EM  H9   H  HCR6  0   0.260  -0.6249  -3.1334   2.0907
 9EM  H10  H  HCR6  0   0.266   3.5905  -2.5255   2.4801
 9EM  H11  H  HCH3  0   0.264   6.2451   3.4482   1.1357
 9EM  H12  H  HCH3  0   0.271   7.7775   2.6350   1.4356
 9EM  H13  H  HCH3  0   0.273   7.6671   3.8542   0.1691
 9EM  H14  H  HCH2  0   0.298   5.9978   1.5269   2.0058
 9EM  H15  H  HCH2  0   0.263   6.1985  -0.1866   1.7078
 9EM  H16  H  HCR6  0   0.266   1.5136  -3.7043   3.1363
 9EM  H17  H  HCR6  0   0.261   1.3685  -0.1962  -0.3247
 9EM  H18  H  HCR5  0   0.274  -0.7806   0.9631  -0.1437
 9EM  H19  H  HNH2  0   0.411  -6.1321  -1.9788  -1.8453
 9EM  H20  H  HNH2  0   0.427  -5.3334  -0.4510  -1.8331
 9EM  H21  H  HCR6  0   0.278  -3.2878  -4.9607  -0.0946
 9EM  H22  H  HCR5  0   0.284  -3.6505   0.8217  -3.5098
 9EM  H23  H  HCR5  0   0.271  -4.9425   3.2339  -3.3548
 9EM  H24  H  HCH2  0   0.317  -2.9058   1.8284   1.2085
 9EM  H25  H  HCH2  0   0.326  -3.6495   3.4196   1.0685

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
 9EM  F62  C60  single    1.337  0.020  1.337
 9EM  F63  C60  single    1.336  0.020  1.336
 9EM  F61  C60  single    1.339  0.020  1.339
 9EM  C60  C57  single    1.515  0.020  1.515
 9EM  O1   C2   double    1.222  0.020  1.222
 9EM  C15  C14  single    1.539  0.020  1.539
 9EM  C57  N56  single    1.436  0.020  1.436
 9EM  N55  N56  aromatic  1.333  0.020  1.333
 9EM  N55  C53  aromatic  1.316  0.020  1.316
 9EM  N56  C50  aromatic  1.358  0.020  1.358
 9EM  N42  C41  single    1.328  0.020  1.328
 9EM  C2   C3   single    1.514  0.020  1.514
 9EM  C2   N7   single    1.360  0.020  1.360
 9EM  C53  C51  aromatic  1.405  0.020  1.405
 9EM  C50  C51  aromatic  1.377  0.020  1.377
 9EM  C50  C39  single    1.457  0.020  1.457
 9EM  C41  N45  aromatic  1.321  0.020  1.321
 9EM  C41  C40  aromatic  1.428  0.020  1.428
 9EM  C14  N7   single    1.474  0.020  1.474
 9EM  C14  C19  single    1.531  0.020  1.531
 9EM  C14  C23  single    1.546  0.020  1.546
 9EM  N45  C46  aromatic  1.343  0.020  1.343
 9EM  N7   C8   single    1.448  0.020  1.448
 9EM  C40  C39  aromatic  1.390  0.020  1.390
 9EM  C40  N49  aromatic  1.377  0.020  1.377
 9EM  C39  C37  aromatic  1.401  0.020  1.401
 9EM  C46  N48  aromatic  1.296  0.020  1.296
 9EM  C23  O24  double    1.220  0.020  1.220
 9EM  C23  N25  single    1.349  0.020  1.349
 9EM  N49  N48  aromatic  1.346  0.020  1.346
 9EM  N49  C36  aromatic  1.359  0.020  1.359
 9EM  C37  C36  aromatic  1.387  0.020  1.387
 9EM  C11  N25  single    1.451  0.020  1.451
 9EM  C11  C8   single    1.505  0.020  1.505
 9EM  N25  C26  single    1.422  0.020  1.422
 9EM  C36  C33  single    1.461  0.020  1.461
 9EM  C31  C26  aromatic  1.385  0.020  1.385
 9EM  C31  C33  aromatic  1.397  0.020  1.397
 9EM  C26  C27  aromatic  1.388  0.020  1.388
 9EM  C33  C34  aromatic  1.397  0.020  1.397
 9EM  C27  C29  aromatic  1.387  0.020  1.387
 9EM  C34  C29  aromatic  1.387  0.020  1.387
 9EM  C15  H1   single    0.970  0.020  1.090
 9EM  C15  H2   single    0.970  0.020  1.090
 9EM  C15  H3   single    0.970  0.020  1.090
 9EM  C19  H4   single    0.970  0.020  1.090
 9EM  C19  H5   single    0.970  0.020  1.090
 9EM  C19  H6   single    0.970  0.020  1.090
 9EM  C11  H7   single    0.970  0.020  1.090
 9EM  C11  H8   single    0.970  0.020  1.090
 9EM  C34  H9   single    0.930  0.020  1.080
 9EM  C27  H10  single    0.930  0.020  1.080
 9EM  C3   H11  single    0.970  0.020  1.090
 9EM  C3   H12  single    0.970  0.020  1.090
 9EM  C3   H13  single    0.970  0.020  1.090
 9EM  C8   H14  single    0.970  0.020  1.090
 9EM  C8   H15  single    0.970  0.020  1.090
 9EM  C29  H16  single    0.930  0.020  1.080
 9EM  C31  H17  single    0.930  0.020  1.080
 9EM  C37  H18  single    0.930  0.020  1.080
 9EM  N42  H19  single    0.860  0.020  1.020
 9EM  N42  H20  single    0.860  0.020  1.020
 9EM  C46  H21  single    0.930  0.020  1.080
 9EM  C51  H22  single    0.930  0.020  1.080
 9EM  C53  H23  single    0.930  0.020  1.080
 9EM  C57  H24  single    0.970  0.020  1.090
 9EM  C57  H25  single    0.970  0.020  1.090

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
 9EM  H3   C15  H2   108.36  3.000
 9EM  H3   C15  H1   108.46  3.000
 9EM  H2   C15  H1   108.09  3.000
 9EM  H3   C15  C14  110.88  3.000
 9EM  H2   C15  C14  109.70  3.000
 9EM  H1   C15  C14  111.26  3.000
 9EM  H6   C19  H5   108.10  3.000
 9EM  H6   C19  H4   108.15  3.000
 9EM  H5   C19  H4   108.35  3.000
 9EM  H6   C19  C14  110.92  3.000
 9EM  H5   C19  C14  111.03  3.000
 9EM  H4   C19  C14  110.19  3.000
 9EM  N25  C23  O24  121.39  3.000
 9EM  N25  C23  C14  119.66  3.000
 9EM  O24  C23  C14  118.75  3.000
 9EM  H8   C11  H7   107.97  3.000
 9EM  H8   C11  N25  111.05  3.000
 9EM  H7   C11  N25  108.75  3.000
 9EM  H8   C11  C8   110.80  3.000
 9EM  H7   C11  C8   109.64  3.000
 9EM  N25  C11  C8   108.60  3.000
 9EM  H9   C34  C29  119.32  3.000
 9EM  H9   C34  C33  120.37  3.000
 9EM  C29  C34  C33  120.31  3.000
 9EM  H10  C27  C29  120.69  3.000
 9EM  H10  C27  C26  120.11  3.000
 9EM  C29  C27  C26  119.20  3.000
 9EM  C36  C33  C31  118.18  3.000
 9EM  C31  C33  C34  118.62  3.000
 9EM  C36  C33  C34  123.15  3.000
 9EM  N7   C2   C3   117.43  3.000
 9EM  N7   C2   O1   122.85  3.000
 9EM  C3   C2   O1   119.73  3.000
 9EM  H13  C3   H12  107.98  3.000
 9EM  H13  C3   H11  108.52  3.000
 9EM  H12  C3   H11  107.66  3.000
 9EM  H13  C3   C2   108.41  3.000
 9EM  H12  C3   C2   111.69  3.000
 9EM  H11  C3   C2   112.45  3.000
 9EM  C14  N7   C8   114.99  3.000
 9EM  C8   N7   C2   121.94  3.000
 9EM  C14  N7   C2   121.72  3.000
 9EM  H15  C8   H14  106.83  3.000
 9EM  H15  C8   N7   110.17  3.000
 9EM  H14  C8   N7   111.13  3.000
 9EM  H15  C8   C11  109.76  3.000
 9EM  H14  C8   C11  109.21  3.000
 9EM  N7   C8   C11  109.69  3.000
 9EM  N7   C14  C23  111.97  3.000
 9EM  C23  C14  C19  108.26  3.000
 9EM  N7   C14  C19  110.34  3.000
 9EM  C23  C14  C15  103.08  3.000
 9EM  C19  C14  C15  111.48  3.000
 9EM  N7   C14  C15  111.49  3.000
 9EM  C26  N25  C11  117.90  3.000
 9EM  C26  N25  C23  118.97  3.000
 9EM  C11  N25  C23  122.98  3.000
 9EM  C31  C26  N25  119.28  3.000
 9EM  C31  C26  C27  120.43  3.000
 9EM  N25  C26  C27  120.28  3.000
 9EM  H16  C29  C27  119.76  3.000
 9EM  H16  C29  C34  119.49  3.000
 9EM  C27  C29  C34  120.74  3.000
 9EM  H17  C31  C26  119.08  3.000
 9EM  H17  C31  C33  120.22  3.000
 9EM  C26  C31  C33  120.70  3.000
 9EM  N49  C36  C37  106.70  3.000
 9EM  C37  C36  C33  128.09  3.000
 9EM  N49  C36  C33  125.21  3.000
 9EM  H18  C37  C39  125.93  3.000
 9EM  H18  C37  C36  125.15  3.000
 9EM  C39  C37  C36  108.93  3.000
 9EM  C50  C39  C40  126.99  3.000
 9EM  C40  C39  C37  106.45  3.000
 9EM  C50  C39  C37  126.56  3.000
 9EM  N49  C40  C41  115.86  3.000
 9EM  N49  C40  C39  107.61  3.000
 9EM  C41  C40  C39  136.52  3.000
 9EM  N45  C41  N42  119.08  3.000
 9EM  N45  C41  C40  119.86  3.000
 9EM  N42  C41  C40  121.06  3.000
 9EM  H20  N42  H19  117.93  3.000
 9EM  H20  N42  C41  122.59  3.000
 9EM  H19  N42  C41  119.27  3.000
 9EM  C46  N45  C41  117.26  3.000
 9EM  H21  C46  N48  114.80  3.000
 9EM  H21  C46  N45  116.40  3.000
 9EM  N48  C46  N45  128.80  3.000
 9EM  N49  N48  C46  113.84  3.000
 9EM  N48  N49  C40  124.32  3.000
 9EM  N48  N49  C36  125.34  3.000
 9EM  C40  N49  C36  110.31  3.000
 9EM  N56  C50  C51  105.90  3.000
 9EM  C51  C50  C39  130.83  3.000
 9EM  N56  C50  C39  123.24  3.000
 9EM  H22  C51  C53  128.29  3.000
 9EM  H22  C51  C50  126.94  3.000
 9EM  C53  C51  C50  104.73  3.000
 9EM  H23  C53  N55  120.33  3.000
 9EM  H23  C53  C51  128.26  3.000
 9EM  N55  C53  C51  111.41  3.000
 9EM  N56  N55  C53  105.43  3.000
 9EM  C57  N56  N55  119.60  3.000
 9EM  N55  N56  C50  112.53  3.000
 9EM  C57  N56  C50  127.56  3.000
 9EM  H25  C57  H24  107.99  3.000
 9EM  H25  C57  C60  109.60  3.000
 9EM  H24  C57  C60  108.72  3.000
 9EM  H25  C57  N56  109.12  3.000
 9EM  H24  C57  N56  109.84  3.000
 9EM  C60  C57  N56  111.49  3.000
 9EM  F63  C60  F62  107.52  3.000
 9EM  F63  C60  F61  106.89  3.000
 9EM  F62  C60  F61  107.59  3.000
 9EM  F61  C60  C57  111.81  3.000
 9EM  F63  C60  C57  112.52  3.000
 9EM  F62  C60  C57  110.27  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
 9EM  CONST_03  C26  C31  C33  C34     0.00   0.0  0
 9EM  CONST_04  C26  C27  C29  C34     0.00   0.0  0
 9EM  CONST_05  C33  C31  C26  C27     0.00   0.0  0
 9EM  CONST_06  C33  C34  C29  C27     0.00   0.0  0
 9EM  CONST_07  C40  N49  C36  C33   180.00   0.0  0
 9EM  CONST_08  N48  N49  C36  C33     0.00   0.0  0
 9EM  CONST_09  C39  C37  C36  C33   180.00   0.0  0
 9EM  CONST_10  C36  C33  C31  C26   180.00   0.0  0
 9EM  CONST_11  C31  C26  C27  C29     0.00   0.0  0
 9EM  CONST_12  C36  C33  C34  C29   180.00   0.0  0
 9EM  CONST_13  C31  C33  C34  C29     0.00   0.0  0
 9EM  CONST_16  C41  C40  N49  C36   180.00   0.0  0
 9EM  CONST_17  C39  C40  N49  C36     0.00   0.0  0
 9EM  CONST_18  C46  N48  N49  C36   180.00   0.0  0
 9EM  CONST_19  C50  C39  C37  C36   180.00   0.0  0
 9EM  CONST_20  C40  C39  C37  C36     0.00   0.0  0
 9EM  CONST_23  C41  C40  C39  C37   180.00   0.0  0
 9EM  CONST_24  N49  C40  C39  C37     0.00   0.0  0
 9EM  CONST_25  C40  N49  C36  C37     0.00   0.0  0
 9EM  CONST_26  N48  N49  C36  C37   180.00   0.0  0
 9EM  CONST_27  N55  N56  C50  C39   180.00   0.0  0
 9EM  CONST_28  C53  C51  C50  C39   180.00   0.0  0
 9EM  CONST_29  N45  C41  C40  C39   180.00   0.0  0
 9EM  CONST_30  N48  N49  C40  C39   180.00   0.0  0
 9EM  CONST_31  N49  C36  C37  C39     0.00   0.0  0
 9EM  CONST_32  C46  N45  C41  C40     0.00   0.0  0
 9EM  CONST_35  C46  N48  N49  C40     0.00   0.0  0
 9EM  CONST_36  N48  C46  N45  C41     0.00   0.0  0
 9EM  CONST_37  C50  C39  C40  C41     0.00   0.0  0
 9EM  CONST_38  N48  N49  C40  C41     0.00   0.0  0
 9EM  CONST_39  N49  C40  C41  N45     0.00   0.0  0
 9EM  CONST_40  N49  N48  C46  N45     0.00   0.0  0
 9EM  CONST_41  C50  C39  C40  N49   180.00   0.0  0
 9EM  CONST_42  C53  N55  N56  C50     0.00   0.0  0
 9EM  CONST_43  N55  C53  C51  C50     0.00   0.0  0
 9EM  CONST_44  N56  N55  C53  C51     0.00   0.0  0
 9EM  CONST_45  N55  N56  C50  C51     0.00   0.0  0
 9EM  CONST_46  N56  C50  C51  C53     0.00   0.0  0
 9EM  CONST_47  N25  C26  C31  C33   180.00   0.0  0
 9EM  CONST_48  C29  C27  C26  N25   180.00   0.0  0
 9EM  CONST_50  C26  N25  C23  C14   180.00   0.0  0
 9EM  CONST_51  C57  N56  C50  C39     0.00   0.0  0
 9EM  CONST_52  N42  C41  C40  C39     0.00   0.0  0
 9EM  CONST_53  C46  N45  C41  N42   180.00   0.0  0
 9EM  CONST_54  N49  C40  C41  N42   180.00   0.0  0
 9EM  CONST_55  C57  N56  C50  C51   180.00   0.0  0
 9EM  CONST_56  C57  N56  N55  C53   180.00   0.0  0
 9EM  CONST_57  O24  C23  N25  C11   180.00   0.0  0
 9EM  CONST_58  C26  N25  C23  O24     0.00   0.0  0
 9EM  CONST_59  H17  C31  C33  C34   180.00   0.0  0
 9EM  CONST_60  H10  C27  C29  C34   180.00   0.0  0
 9EM  CONST_61  H9   C34  C29  C27   180.00   0.0  0
 9EM  CONST_62  H18  C37  C36  C33     0.00   0.0  0
 9EM  CONST_63  H16  C29  C34  C33   180.00   0.0  0
 9EM  CONST_64  H22  C51  C50  C39     0.00   0.0  0
 9EM  CONST_65  H21  C46  N45  C41   180.00   0.0  0
 9EM  CONST_66  H23  C53  C51  C50   180.00   0.0  0
 9EM  CONST_67  C14  N7   C2   O1      0.00   0.0  0
 9EM  CONST_68  C8   N7   C2   O1    180.00   0.0  0
 9EM  CONST_69  C14  N7   C2   C3    180.00   0.0  0
 9EM  CONST_70  C8   N7   C2   C3      0.00   0.0  0
 9EM  CONST_71  H19  N42  C41  C40   180.00   0.0  0
 9EM  CONST_72  H20  N42  C41  C40     0.00   0.0  0
 9EM  Var_01    C8   N7   C14  C23    22.93  30.0  1
 9EM  Var_02    C8   C11  N25  C23   -21.02  30.0  1
 9EM  Var_03    C31  C26  N25  C23   -86.51  30.0  2
 9EM  Var_04    C14  N7   C8   C11   -60.55  30.0  1
 9EM  Var_05    N25  C23  C14  N7     15.45  30.0  1
 9EM  Var_06    N25  C11  C8   N7     58.12  30.0  1
 9EM  Var_07    C60  C57  N56  C50   -89.68  30.0  1
 9EM  Var_08    H1   C15  C14  C23  -171.08  30.0  3
 9EM  Var_09    H4   C19  C14  C23   173.66  30.0  3
 9EM  Var_10    F62  C60  C57  N56   177.84  30.0  3
 9EM  Var_11    H11  C3   C2   N7    -51.73  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
 9EM  plan-1  C39  0.020
 9EM  plan-1  C50  0.020
 9EM  plan-1  C51  0.020
 9EM  plan-1  C53  0.020
 9EM  plan-1  N55  0.020
 9EM  plan-1  N56  0.020
 9EM  plan-1  C57  0.020
 9EM  plan-1  H22  0.020
 9EM  plan-1  H23  0.020
 9EM  plan-2  C34  0.020
 9EM  plan-2  C27  0.020
 9EM  plan-2  C33  0.020
 9EM  plan-2  N25  0.020
 9EM  plan-2  C26  0.020
 9EM  plan-2  C29  0.020
 9EM  plan-2  C31  0.020
 9EM  plan-2  C36  0.020
 9EM  plan-2  H9   0.020
 9EM  plan-2  H10  0.020
 9EM  plan-2  H16  0.020
 9EM  plan-2  H17  0.020
 9EM  plan-3  C33  0.020
 9EM  plan-3  C36  0.020
 9EM  plan-3  C37  0.020
 9EM  plan-3  C39  0.020
 9EM  plan-3  C40  0.020
 9EM  plan-3  C41  0.020
 9EM  plan-3  N42  0.020
 9EM  plan-3  N45  0.020
 9EM  plan-3  C46  0.020
 9EM  plan-3  N48  0.020
 9EM  plan-3  N49  0.020
 9EM  plan-3  C50  0.020
 9EM  plan-3  H18  0.020
 9EM  plan-3  H21  0.020
 9EM  plan-4  C41  0.020
 9EM  plan-4  N42  0.020
 9EM  plan-4  H19  0.020
 9EM  plan-4  H20  0.020
 9EM  plan-5  O1   0.020
 9EM  plan-5  C2   0.020
 9EM  plan-5  C3   0.020
 9EM  plan-5  N7   0.020
 9EM  plan-5  C8   0.020
 9EM  plan-5  C14  0.020
 9EM  plan-6  C23  0.020
 9EM  plan-6  C11  0.020
 9EM  plan-6  C14  0.020
 9EM  plan-6  O24  0.020
 9EM  plan-6  N25  0.020
 9EM  plan-6  C26  0.020

