# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Mon Aug  1 15:38:42 2022
#   Inital geometry file: a 151 line input string
#   Ligand name: ~{N}-[3-bromanyl-2-(2-methylimidazol-1-yl)pyridin-4-yl]-3-[[3-bromanyl-2-(2-methylimidazol-1-yl)pyridin-4-yl]-propanoyl-amino]propanamide
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CCC(=O)N(CCC(=O)Nc1ccnc(n2ccnc2C)c1Br)c3ccnc(n4ccnc4C)c3Br
#
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
 QY5  QY5  "~{N}-[3-bromanyl-2-(2-methylimidazol-1-yl)pyridin-4-yl]-3-[[3-bromanyl-2-(2-methylimidazol-1-yl)pyridin-4-yl]-propanoyl-amino]propanamide"
  ligand  60  36  .  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_QY5
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
 QY5  C1   C   CH2   0  -0.318   9.7951  20.1038   7.2312
 QY5  C2   C   CH2   0  -0.604   8.3722  19.8428   7.7114
 QY5  C7   C   CR6   0  -0.305   5.7753  16.0429   9.0721
 QY5  C8   C   CR6   0   0.541   6.2111  16.7899   7.9690
 QY5  C9   C   CR16  0  -0.357   5.8658  16.3071   6.7067
 QY5  C10  C   CR16  0  -0.060   5.1265  15.1452   6.6096
 QY5  C12  C   CR6   0   0.458   5.0217  14.8936   8.8548
 QY5  C13  C   CR15  0  -0.213   4.3878  12.6673  11.5385
 QY5  C14  C   CR15  0  -0.111   5.2111  13.0771  10.5370
 QY5  N18  N   N     0  -0.448   3.2600  13.4429  11.5778
 QY5  C19  C   CH3   0  -0.654  10.2252  24.8731   5.8787
 QY5  C22  C   C     0   0.553   9.9250  22.4773   6.6331
 QY5  N23  N   NT    0  -0.552  10.2214  21.4693   7.5118
 QY5  C27  C   CR16  0  -0.332  10.1349  22.1434   9.8478
 QY5  N29  N   N     0  -0.371  12.1058  22.1962  11.1802
 QY5  C30  C   CR6   0   0.456  12.8033  21.7863  10.1400
 QY5  C31  C   CR15  0  -0.212  16.1769  20.8805  10.7400
 QY5  C32  C   CR15  0  -0.109  14.8627  20.5313  10.7495
 QY5  C35  C   CR5   0   0.416  15.1236  22.6184  10.0657
 QY5  C4   C   C     0   0.572   7.8747  18.4753   7.3083
 QY5  N5   N   NH1   0  -0.758   6.9183  17.9658   8.1493
 QY5  BR1  BR  BR    0   0.032   6.2084  16.5552  10.8233
 QY5  N11  N   N     0  -0.382   4.7058  14.4486   7.6570
 QY5  N15  N   NR5   0  -0.521   4.5589  14.1356   9.9511
 QY5  C17  C   CR5   0   0.417   3.3836  14.3188  10.6168
 QY5  O21  O   O     0  -0.461   9.2993  22.2479   5.6164
 QY5  C25  C   CR6   0  -0.237  12.2287  21.5167   8.9005
 QY5  C26  C   CR6   0   0.421  10.8567  21.7144   8.7444
 QY5  C28  C   CR16  0  -0.047  10.8001  22.3679  11.0417
 QY5  N33  N   NR5   0  -0.521  14.1947  21.6528  10.3188
 QY5  N36  N   N     0  -0.448  16.3256  22.1739  10.3154
 QY5  H1   H   HCH2  0   0.273   9.8816  19.9277   6.1617
 QY5  H2   H   HCH2  0   0.274  10.4883  19.4224   7.7259
 QY5  H3   H   HCH2  0   0.278   8.3030  19.9782   8.7931
 QY5  H4   H   HCH2  0   0.301   7.6905  20.5735   7.2647
 QY5  H5   H   HCR6  0   0.301   6.1461  16.8349   5.8094
 QY5  H6   H   HCR6  0   0.285   4.8499  14.7659   5.6336
 QY5  H7   H   HCR5  0   0.252   4.5457  11.8560  12.2321
 QY5  H8   H   HCR5  0   0.295   6.1715  12.7322  10.1922
 QY5  H9   H   HCH3  0   0.269   1.5566  15.3300  10.9251
 QY5  H10  H   HCH3  0   0.257   2.8448  16.3764  10.3293
 QY5  H11  H   HCH3  0   0.261   2.0442  15.2573   9.2312
 QY5  H12  H   HCH3  0   0.236  10.6089  25.8425   6.1940
 QY5  H13  H   HCH3  0   0.230  10.7566  24.5839   4.9729
 QY5  H14  H   HCH3  0   0.230   9.1732  24.9982   5.6272
 QY5  H15  H   HCH2  0   0.269  11.4809  23.8098   7.2683
 QY5  H16  H   HCH2  0   0.279   9.9043  24.1946   7.8966
 QY5  H17  H   HCR6  0   0.302   9.0689  22.3100   9.7700
 QY5  H18  H   HCR5  0   0.253  17.0227  20.2712  11.0179
 QY5  H19  H   HCR5  0   0.295  14.3486  19.6229  11.0155
 QY5  H20  H   HCH3  0   0.271  15.6637  24.5672   9.4629
 QY5  H21  H   HCH3  0   0.258  14.2547  23.9363   8.6111
 QY5  H22  H   HCH3  0   0.262  14.0989  24.4898  10.2748
 QY5  H23  H   HNH1  0   0.423   6.7479  18.4771   9.0037
 QY5  H24  H   HCR6  0   0.290  10.2575  22.7033  11.9166
 QY5  C34  C   CH3   0  -0.754  14.7605  23.9733   9.5779
 QY5  C20  C   CH2   0  -0.592  10.4236  23.8606   6.9936
 QY5  O3   O   O     0  -0.437   8.2683  17.8921   6.3219
 QY5  BR2  BR  BR    0   0.044  13.2750  20.9426   7.4633
 QY5  C16  C   CH3   0  -0.753   2.4092  15.3786  10.2521

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
 QY5  C19  C20  single    1.519  0.020  1.519
 QY5  O21  C22  double    1.216  0.020  1.216
 QY5  C10  C9   aromatic  1.381  0.020  1.381
 QY5  C10  N11  aromatic  1.326  0.020  1.326
 QY5  C9   C8   aromatic  1.395  0.020  1.395
 QY5  O3   C4   double    1.212  0.020  1.212
 QY5  C22  C20  single    1.514  0.020  1.514
 QY5  C22  N23  single    1.370  0.020  1.370
 QY5  BR2  C25  single    1.868  0.020  1.868
 QY5  N11  C12  aromatic  1.316  0.020  1.316
 QY5  C1   N23  single    1.458  0.020  1.458
 QY5  C1   C2   single    1.524  0.020  1.524
 QY5  C4   C2   single    1.510  0.020  1.510
 QY5  C4   N5   single    1.372  0.020  1.372
 QY5  N23  C26  single    1.408  0.020  1.408
 QY5  C8   N5   single    1.384  0.020  1.384
 QY5  C8   C7   aromatic  1.402  0.020  1.402
 QY5  C34  C35  single    1.485  0.020  1.485
 QY5  C12  C7   aromatic  1.391  0.020  1.391
 QY5  C12  N15  single    1.411  0.020  1.411
 QY5  C25  C26  aromatic  1.395  0.020  1.395
 QY5  C25  C30  aromatic  1.393  0.020  1.393
 QY5  C26  C27  aromatic  1.387  0.020  1.387
 QY5  C7   BR1  single    1.875  0.020  1.875
 QY5  C35  N36  aromatic  1.306  0.020  1.306
 QY5  C35  N33  aromatic  1.364  0.020  1.364
 QY5  C16  C17  single    1.485  0.020  1.485
 QY5  N36  C31  aromatic  1.369  0.020  1.369
 QY5  N15  C17  aromatic  1.363  0.020  1.363
 QY5  N15  C14  aromatic  1.374  0.020  1.374
 QY5  C17  N18  aromatic  1.306  0.020  1.306
 QY5  C30  N33  single    1.409  0.020  1.409
 QY5  C30  N29  aromatic  1.318  0.020  1.318
 QY5  C27  C28  aromatic  1.385  0.020  1.385
 QY5  N33  C32  aromatic  1.375  0.020  1.375
 QY5  C14  C13  aromatic  1.360  0.020  1.360
 QY5  C31  C32  aromatic  1.360  0.020  1.360
 QY5  N18  C13  aromatic  1.369  0.020  1.369
 QY5  C28  N29  aromatic  1.324  0.020  1.324
 QY5  C1   H1   single    0.970  0.020  1.090
 QY5  C1   H2   single    0.970  0.020  1.090
 QY5  C2   H3   single    0.970  0.020  1.090
 QY5  C2   H4   single    0.970  0.020  1.090
 QY5  C9   H5   single    0.930  0.020  1.080
 QY5  C10  H6   single    0.930  0.020  1.080
 QY5  C13  H7   single    0.930  0.020  1.080
 QY5  C14  H8   single    0.930  0.020  1.080
 QY5  C16  H9   single    0.970  0.020  1.090
 QY5  C16  H10  single    0.970  0.020  1.090
 QY5  C16  H11  single    0.970  0.020  1.090
 QY5  C19  H12  single    0.970  0.020  1.090
 QY5  C19  H13  single    0.970  0.020  1.090
 QY5  C19  H14  single    0.970  0.020  1.090
 QY5  C20  H15  single    0.970  0.020  1.090
 QY5  C20  H16  single    0.970  0.020  1.090
 QY5  C27  H17  single    0.930  0.020  1.080
 QY5  C31  H18  single    0.930  0.020  1.080
 QY5  C32  H19  single    0.930  0.020  1.080
 QY5  C34  H20  single    0.970  0.020  1.090
 QY5  C34  H21  single    0.970  0.020  1.090
 QY5  C34  H22  single    0.970  0.020  1.090
 QY5  N5   H23  single    0.860  0.020  1.020
 QY5  C28  H24  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
 QY5  H2   C1   H1   107.12  3.000
 QY5  H2   C1   N23  108.18  3.000
 QY5  H1   C1   N23  108.53  3.000
 QY5  H2   C1   C2   110.09  3.000
 QY5  H1   C1   C2   110.88  3.000
 QY5  N23  C1   C2   111.89  3.000
 QY5  H4   C2   H3   106.37  3.000
 QY5  H4   C2   C4   106.88  3.000
 QY5  H3   C2   C4   110.84  3.000
 QY5  H4   C2   C1   109.79  3.000
 QY5  H3   C2   C1   110.48  3.000
 QY5  C4   C2   C1   112.24  3.000
 QY5  BR1  C7   C12  119.77  3.000
 QY5  BR1  C7   C8   121.17  3.000
 QY5  C12  C7   C8   119.06  3.000
 QY5  N5   C8   C9   122.58  3.000
 QY5  N5   C8   C7   120.61  3.000
 QY5  C9   C8   C7   116.79  3.000
 QY5  H5   C9   C10  119.52  3.000
 QY5  H5   C9   C8   121.29  3.000
 QY5  C10  C9   C8   119.18  3.000
 QY5  H6   C10  N11  116.53  3.000
 QY5  H6   C10  C9   119.67  3.000
 QY5  N11  C10  C9   123.80  3.000
 QY5  N15  C12  N11  116.53  3.000
 QY5  N15  C12  C7   120.01  3.000
 QY5  N11  C12  C7   123.47  3.000
 QY5  H7   C13  N18  121.87  3.000
 QY5  H7   C13  C14  127.70  3.000
 QY5  N18  C13  C14  110.43  3.000
 QY5  H8   C14  N15  122.23  3.000
 QY5  H8   C14  C13  132.78  3.000
 QY5  N15  C14  C13  105.00  3.000
 QY5  C17  N18  C13  106.31  3.000
 QY5  H14  C19  H13  108.05  3.000
 QY5  H14  C19  H12  107.75  3.000
 QY5  H13  C19  H12  107.76  3.000
 QY5  H14  C19  C20  111.86  3.000
 QY5  H13  C19  C20  111.69  3.000
 QY5  H12  C19  C20  109.56  3.000
 QY5  O21  C22  N23  120.60  3.000
 QY5  N23  C22  C20  116.64  3.000
 QY5  O21  C22  C20  122.75  3.000
 QY5  C26  N23  C22  122.08  3.000
 QY5  C26  N23  C1   117.61  3.000
 QY5  C22  N23  C1   120.17  3.000
 QY5  H17  C27  C28  120.69  3.000
 QY5  H17  C27  C26  120.23  3.000
 QY5  C28  C27  C26  119.08  3.000
 QY5  C28  N29  C30  118.67  3.000
 QY5  N33  C30  C25  120.13  3.000
 QY5  N33  C30  N29  116.87  3.000
 QY5  C25  C30  N29  122.98  3.000
 QY5  H18  C31  N36  121.88  3.000
 QY5  H18  C31  C32  127.65  3.000
 QY5  N36  C31  C32  110.47  3.000
 QY5  H19  C32  N33  122.24  3.000
 QY5  H19  C32  C31  132.81  3.000
 QY5  N33  C32  C31  104.94  3.000
 QY5  N36  C35  N33  110.52  3.000
 QY5  N33  C35  C34  122.72  3.000
 QY5  N36  C35  C34  126.76  3.000
 QY5  N5   C4   O3   123.15  3.000
 QY5  N5   C4   C2   113.73  3.000
 QY5  O3   C4   C2   123.11  3.000
 QY5  H23  N5   C4   116.63  3.000
 QY5  H23  N5   C8   117.00  3.000
 QY5  C4   N5   C8   126.30  3.000
 QY5  C12  N11  C10  117.70  3.000
 QY5  C17  N15  C14  107.73  3.000
 QY5  C14  N15  C12  126.11  3.000
 QY5  C17  N15  C12  126.17  3.000
 QY5  N15  C17  N18  110.53  3.000
 QY5  N18  C17  C16  126.67  3.000
 QY5  N15  C17  C16  122.80  3.000
 QY5  C26  C25  BR2  120.55  3.000
 QY5  C26  C25  C30  118.55  3.000
 QY5  BR2  C25  C30  120.88  3.000
 QY5  C25  C26  C27  117.83  3.000
 QY5  C27  C26  N23  121.03  3.000
 QY5  C25  C26  N23  121.13  3.000
 QY5  H24  C28  N29  116.73  3.000
 QY5  H24  C28  C27  120.41  3.000
 QY5  N29  C28  C27  122.86  3.000
 QY5  C35  N33  C32  107.75  3.000
 QY5  C32  N33  C30  126.64  3.000
 QY5  C35  N33  C30  125.59  3.000
 QY5  C35  N36  C31  106.31  3.000
 QY5  H22  C34  H21  107.50  3.000
 QY5  H22  C34  H20  108.23  3.000
 QY5  H21  C34  H20  108.04  3.000
 QY5  H22  C34  C35  111.75  3.000
 QY5  H21  C34  C35  111.92  3.000
 QY5  H20  C34  C35  109.27  3.000
 QY5  H16  C20  H15  105.41  3.000
 QY5  H16  C20  C22  108.62  3.000
 QY5  H15  C20  C22  109.62  3.000
 QY5  H16  C20  C19  109.90  3.000
 QY5  H15  C20  C19  109.97  3.000
 QY5  C22  C20  C19  113.03  3.000
 QY5  H11  C16  H10  107.54  3.000
 QY5  H11  C16  H9   108.17  3.000
 QY5  H10  C16  H9   108.06  3.000
 QY5  H11  C16  C17  111.71  3.000
 QY5  H10  C16  C17  111.92  3.000
 QY5  H9   C16  C17  109.31  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
 QY5  CONST_01  C10  C9   C8   C7      0.00   0.0  0
 QY5  CONST_02  C10  N11  C12  C7      0.00   0.0  0
 QY5  CONST_05  N11  C10  C9   C8      0.00   0.0  0
 QY5  CONST_06  N11  C12  C7   C8      0.00   0.0  0
 QY5  CONST_07  N15  C12  C7   C8    180.00   0.0  0
 QY5  CONST_08  C12  N11  C10  C9      0.00   0.0  0
 QY5  CONST_09  C12  C7   C8   C9      0.00   0.0  0
 QY5  CONST_10  N15  C12  N11  C10   180.00   0.0  0
 QY5  CONST_11  N18  C17  N15  C12   180.00   0.0  0
 QY5  CONST_12  C13  C14  N15  C12   180.00   0.0  0
 QY5  CONST_13  C17  N15  C14  C13     0.00   0.0  0
 QY5  CONST_14  N15  C17  N18  C13     0.00   0.0  0
 QY5  CONST_16  N18  C17  N15  C14     0.00   0.0  0
 QY5  CONST_17  C17  N18  C13  C14     0.00   0.0  0
 QY5  CONST_18  N15  C14  C13  N18     0.00   0.0  0
 QY5  CONST_19  C30  C25  C26  C27     0.00   0.0  0
 QY5  CONST_20  C30  N29  C28  C27     0.00   0.0  0
 QY5  CONST_21  C26  C25  C30  N29     0.00   0.0  0
 QY5  CONST_24  C26  C27  C28  N29     0.00   0.0  0
 QY5  CONST_25  N36  C35  N33  C30   180.00   0.0  0
 QY5  CONST_26  C31  C32  N33  C30   180.00   0.0  0
 QY5  CONST_27  N33  C35  N36  C31     0.00   0.0  0
 QY5  CONST_28  C35  N33  C32  C31     0.00   0.0  0
 QY5  CONST_29  N36  C35  N33  C32     0.00   0.0  0
 QY5  CONST_31  C35  N36  C31  C32     0.00   0.0  0
 QY5  CONST_34  C28  C27  C26  C25     0.00   0.0  0
 QY5  CONST_35  C28  N29  C30  C25     0.00   0.0  0
 QY5  CONST_36  N33  C30  C25  C26   180.00   0.0  0
 QY5  CONST_37  N33  C30  N29  C28   180.00   0.0  0
 QY5  CONST_38  N36  C31  C32  N33     0.00   0.0  0
 QY5  CONST_39  BR1  C7   C8   C9    180.00   0.0  0
 QY5  CONST_40  N5   C8   C9   C10   180.00   0.0  0
 QY5  CONST_41  N5   C8   C7   C12   180.00   0.0  0
 QY5  CONST_42  C16  C17  N15  C12     0.00   0.0  0
 QY5  CONST_43  C16  C17  N18  C13   180.00   0.0  0
 QY5  CONST_44  C16  C17  N15  C14   180.00   0.0  0
 QY5  CONST_45  C30  C25  C26  N23   180.00   0.0  0
 QY5  CONST_46  C28  C27  C26  N23   180.00   0.0  0
 QY5  CONST_47  BR2  C25  C26  C27   180.00   0.0  0
 QY5  CONST_48  BR2  C25  C30  N29   180.00   0.0  0
 QY5  CONST_49  C34  C35  N33  C30     0.00   0.0  0
 QY5  CONST_50  C34  C35  N36  C31   180.00   0.0  0
 QY5  CONST_51  C34  C35  N33  C32   180.00   0.0  0
 QY5  CONST_52  N11  C12  C7   BR1   180.00   0.0  0
 QY5  CONST_53  N15  C12  C7   BR1     0.00   0.0  0
 QY5  CONST_54  N33  C30  C25  BR2     0.00   0.0  0
 QY5  CONST_55  H5   C9   C8   C7    180.00   0.0  0
 QY5  CONST_56  H6   C10  C9   C8    180.00   0.0  0
 QY5  CONST_57  H6   C10  N11  C12   180.00   0.0  0
 QY5  CONST_58  H8   C14  N15  C12     0.00   0.0  0
 QY5  CONST_59  H8   C14  C13  N18   180.00   0.0  0
 QY5  CONST_60  H17  C27  C28  N29   180.00   0.0  0
 QY5  CONST_61  H19  C32  N33  C30     0.00   0.0  0
 QY5  CONST_62  H24  C28  N29  C30   180.00   0.0  0
 QY5  CONST_63  H18  C31  N36  C35   180.00   0.0  0
 QY5  CONST_64  H19  C32  N33  C35   180.00   0.0  0
 QY5  CONST_65  H5   C9   C10  N11   180.00   0.0  0
 QY5  CONST_66  H7   C13  C14  N15   180.00   0.0  0
 QY5  CONST_67  H8   C14  N15  C17   180.00   0.0  0
 QY5  CONST_68  H7   C13  N18  C17   180.00   0.0  0
 QY5  CONST_69  H17  C27  C26  C25   180.00   0.0  0
 QY5  CONST_70  H24  C28  C27  C26   180.00   0.0  0
 QY5  CONST_71  H18  C31  C32  N33   180.00   0.0  0
 QY5  CONST_72  H19  C32  C31  N36   180.00   0.0  0
 QY5  CONST_81  C8   N5   C4   C2    180.00   0.0  0
 QY5  CONST_82  O3   C4   N5   C8      0.00   0.0  0
 QY5  CONST_83  C26  N23  C22  C20     0.00   0.0  0
 QY5  CONST_84  C26  N23  C22  O21   180.00   0.0  0
 QY5  CONST_85  O21  C22  N23  C1      0.00   0.0  0
 QY5  CONST_86  C20  C22  N23  C1    180.00   0.0  0
 QY5  CONST_87  H23  N5   C4   C2      0.00   0.0  0
 QY5  CONST_88  H23  N5   C4   O3    180.00   0.0  0
 QY5  Var_01    H9   C16  C17  N18     0.67  30.0  2
 QY5  Var_02    H10  C16  C17  N18   120.34  30.0  2
 QY5  Var_03    H11  C16  C17  N18  -119.01  30.0  2
 QY5  Var_04    H9   C16  C17  N15  -179.76  30.0  2
 QY5  Var_05    H10  C16  C17  N15   -60.09  30.0  2
 QY5  Var_06    H11  C16  C17  N15    60.56  30.0  2
 QY5  Var_07    H20  C34  C35  N33   179.25  30.0  2
 QY5  Var_08    H21  C34  C35  N33   -61.12  30.0  2
 QY5  Var_09    H22  C34  C35  N33    59.51  30.0  2
 QY5  Var_10    H20  C34  C35  N36    -0.57  30.0  2
 QY5  Var_11    H21  C34  C35  N36   119.05  30.0  2
 QY5  Var_12    H22  C34  C35  N36  -120.32  30.0  2
 QY5  Var_13    C26  N23  C1   C2     90.17  30.0  3
 QY5  Var_14    H1   C1   N23  C26  -147.17  30.0  2
 QY5  Var_15    H2   C1   N23  C26   -31.26  30.0  2
 QY5  Var_16    O3   C4   C2   C1    -28.08  30.0  2
 QY5  Var_17    N5   C4   C2   C1    153.05  30.0  2
 QY5  Var_18    C22  N23  C1   C2    -85.62  30.0  3
 QY5  Var_19    O21  C22  C20  C19    -7.70  30.0  1
 QY5  Var_20    N23  C22  C20  C19   171.82  30.0  1
 QY5  Var_21    C4   C2   C1   N23   174.52  30.0  3
 QY5  Var_22    H12  C19  C20  C22  -179.56  30.0  3
 QY5  Var_23    H13  C19  C20  C22   -60.23  30.0  3
 QY5  Var_24    H14  C19  C20  C22    61.02  30.0  3
 QY5  Var_25    H1   C1   N23  C22    37.04  30.0  2
 QY5  Var_26    H2   C1   N23  C22   152.95  30.0  2
 QY5  Var_27    H15  C20  C22  N23    48.75  30.0  3
 QY5  Var_28    H16  C20  C22  N23   -65.94  30.0  3
 QY5  Var_29    H3   C2   C1   N23   -61.21  30.0  3
 QY5  Var_30    H4   C2   C1   N23    55.80  30.0  3
 QY5  Var_31    H3   C2   C4   O3   -152.15  30.0  3
 QY5  Var_32    H4   C2   C4   O3     92.34  30.0  3
 QY5  Var_33    H1   C1   C2   C4     53.21  30.0  2
 QY5  Var_34    H2   C1   C2   C4    -65.15  30.0  2
 QY5  Var_35    H3   C2   C4   N5     28.98  30.0  3
 QY5  Var_36    H4   C2   C4   N5    -86.53  30.0  3
 QY5  Var_37    H15  C20  C22  O21  -130.77  30.0  3
 QY5  Var_38    H16  C20  C22  O21   114.53  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
 QY5  plan-1  C30  0.020
 QY5  plan-1  C31  0.020
 QY5  plan-1  C32  0.020
 QY5  plan-1  C35  0.020
 QY5  plan-1  N33  0.020
 QY5  plan-1  N36  0.020
 QY5  plan-1  H18  0.020
 QY5  plan-1  H19  0.020
 QY5  plan-1  C34  0.020
 QY5  plan-2  C12  0.020
 QY5  plan-2  C13  0.020
 QY5  plan-2  C14  0.020
 QY5  plan-2  N18  0.020
 QY5  plan-2  N15  0.020
 QY5  plan-2  C17  0.020
 QY5  plan-2  H7   0.020
 QY5  plan-2  H8   0.020
 QY5  plan-2  C16  0.020
 QY5  plan-3  C7   0.020
 QY5  plan-3  C8   0.020
 QY5  plan-3  C9   0.020
 QY5  plan-3  C10  0.020
 QY5  plan-3  C12  0.020
 QY5  plan-3  N5   0.020
 QY5  plan-3  BR1  0.020
 QY5  plan-3  N11  0.020
 QY5  plan-3  N15  0.020
 QY5  plan-3  H5   0.020
 QY5  plan-3  H6   0.020
 QY5  plan-4  N23  0.020
 QY5  plan-4  C27  0.020
 QY5  plan-4  N29  0.020
 QY5  plan-4  C30  0.020
 QY5  plan-4  C25  0.020
 QY5  plan-4  C26  0.020
 QY5  plan-4  C28  0.020
 QY5  plan-4  N33  0.020
 QY5  plan-4  H17  0.020
 QY5  plan-4  H24  0.020
 QY5  plan-4  BR2  0.020
 QY5  plan-5  C1   0.020
 QY5  plan-5  C22  0.020
 QY5  plan-5  N23  0.020
 QY5  plan-5  O21  0.020
 QY5  plan-5  C26  0.020
 QY5  plan-5  C20  0.020
 QY5  plan-6  C2   0.020
 QY5  plan-6  C8   0.020
 QY5  plan-6  C4   0.020
 QY5  plan-6  N5   0.020
 QY5  plan-6  H23  0.020
 QY5  plan-6  O3   0.020

