# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Mon Mar 21 20:01:42 2022
#   Inital geometry file: a 165 line input string
#   Ligand name: 2-ethyl-2-methanoyl-~{N}-[3-[[4-(naphthalen-1-ylmethyl)piperazin-1-yl]methyl]phenyl]butanamide
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CCC(CC)(C=O)C(=O)Nc1cccc(CN2CCN(CC2)Cc3cccc4ccccc34)c1
#
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
 QXK  QXK  2-ethyl-2-methanoyl-~{N}-[3-[[4-(naphthalen-1-ylmethyl)piperazin-1-yl]methyl]phenyl]butanamide  ligand  69  34  .  2022-08-10  2022-08-10
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as OK (reasonable std)
;

data_comp_QXK
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
 QXK  C1   C  CT    0  -0.328  33.2182  -15.4432   -9.1862
 QXK  C2   C  CH2   0  -0.418  34.3870  -16.4411   -9.2692
 QXK  C3   C  CH3   0  -0.677  34.8463  -17.0037   -7.9310
 QXK  C4   C  CH2   0  -0.476  33.5577  -14.1721   -8.3797
 QXK  C5   C  CH3   0  -0.667  34.6958  -13.3408   -8.9608
 QXK  C6   C  C1    0   0.203  32.8090  -14.9726  -10.5745
 QXK  C12  C  CR16  0  -0.378  29.6284  -17.4642   -7.2126
 QXK  C13  C  CR6   0   0.097  28.6550  -18.0489   -6.4064
 QXK  C14  C  CR16  0  -0.308  28.6627  -17.8215   -5.0354
 QXK  C15  C  CR16  0  -0.225  29.6421  -17.0094   -4.4804
 QXK  C16  C  CR16  0  -0.365  30.6205  -16.4387   -5.2743
 QXK  C17  C  CH2   0  -0.298  24.3276  -17.8891   -5.7064
 QXK  C18  C  CR16  0  -0.246  18.5424  -18.4833   -3.3563
 QXK  O7   O  O     0  -0.355  33.3906  -15.2307  -11.5938
 QXK  C8   C  C     0   0.584  31.9745  -16.1905   -8.6881
 QXK  O9   O  O     0  -0.456  31.3497  -16.8785   -9.4791
 QXK  N10  N  NH1   0  -0.753  31.6543  -16.0548   -7.3836
 QXK  C11  C  CR6   0   0.391  30.6263  -16.6679   -6.6521
 QXK  N9   N  NT    0  -0.425  26.3824  -19.0278   -6.3488
 QXK  C10  C  CH2   0  -0.286  25.6112  -17.8106   -6.5100
 QXK  N18  N  NT    0  -0.430  23.5347  -19.0340   -6.1185
 QXK  C19  C  CH2   0  -0.286  24.3075  -20.2501   -5.9532
 QXK  C20  C  CH2   0  -0.286  25.5928  -20.1751   -6.7530
 QXK  C21  C  CH2   0  -0.319  22.2677  -19.1051   -5.4265
 QXK  C22  C  CR6   0   0.055  21.2203  -18.1510   -5.9513
 QXK  C23  C  CR16  0  -0.327  21.3944  -17.4759   -7.1312
 QXK  C24  C  CR16  0  -0.241  20.4173  -16.5860   -7.6235
 QXK  C25  C  CR16  0  -0.329  19.2570  -16.3820   -6.9340
 QXK  C26  C  CR66  0   0.109  19.0199  -17.0756   -5.7242
 QXK  C27  C  CR66  0   0.098  20.0044  -17.9712   -5.2254
 QXK  C9   C  CR16  0  -0.338  19.7230  -18.6691   -4.0248
 QXK  C28  C  CR16  0  -0.261  17.5752  -17.5862   -3.8496
 QXK  C29  C  CR16  0  -0.309  17.8130  -16.8991   -5.0080
 QXK  H1   H  HCH2  0   0.246  34.0992  -17.2639   -9.9265
 QXK  H2   H  HCH2  0   0.247  35.2283  -15.9481   -9.7586
 QXK  H3   H  HCH3  0   0.242  35.7030  -17.6601   -8.0822
 QXK  H4   H  HCH3  0   0.229  35.1572  -16.2221   -7.2371
 QXK  H5   H  HCH3  0   0.228  34.0717  -17.5943   -7.4401
 QXK  H6   H  HCH2  0   0.255  33.8346  -14.4427   -7.3577
 QXK  H7   H  HCH2  0   0.260  32.6620  -13.5493   -8.3013
 QXK  H8   H  HCH3  0   0.246  34.8808  -12.4775   -8.3228
 QXK  H9   H  HCH3  0   0.235  35.6248  -13.9067   -9.0208
 QXK  H10  H  HCH3  0   0.232  34.4699  -12.9616   -9.9581
 QXK  H11  H  H     0   0.212  31.9226  -14.3095  -10.5789
 QXK  H12  H  HCR6  0   0.273  29.6010  -17.6418   -8.2762
 QXK  H13  H  HCR6  0   0.244  27.9051  -18.2738   -4.4092
 QXK  H14  H  HCR6  0   0.255  29.6490  -16.8207   -3.4146
 QXK  H15  H  HCR6  0   0.267  31.3831  -15.8127   -4.8252
 QXK  H17  H  HCH2  0   0.244  23.7562  -16.9715   -5.8558
 QXK  H18  H  HCR6  0   0.256  18.3492  -19.0305   -2.4426
 QXK  H19  H  HNH1  0   0.428  32.2572  -15.4654   -6.8305
 QXK  H23  H  HCH2  0   0.241  26.1957  -16.9583   -6.1583
 QXK  H24  H  HCH2  0   0.198  25.3700  -17.6249   -7.5711
 QXK  H26  H  HCH2  0   0.240  23.7207  -21.1007   -6.3072
 QXK  H27  H  HCH2  0   0.192  24.5512  -20.4385   -4.8938
 QXK  H28  H  HCH2  0   0.239  26.1722  -21.0856   -6.5830
 QXK  H29  H  HCH2  0   0.192  25.3451  -20.1418   -7.8276
 QXK  H30  H  HCH2  0   0.259  21.8826  -20.1255   -5.5246
 QXK  H31  H  HCH2  0   0.215  22.4015  -18.9438   -4.3443
 QXK  H32  H  HCR6  0   0.252  22.3037  -17.6253   -7.6985
 QXK  H33  H  HCR6  0   0.251  20.5980  -16.0644   -8.5547
 QXK  H34  H  HCR6  0   0.250  18.5035  -15.6974   -7.3049
 QXK  H35  H  HCR6  0   0.252  20.4442  -19.3678   -3.6226
 QXK  H36  H  HCR6  0   0.255  16.6462  -17.4466   -3.3123
 QXK  H37  H  HCR6  0   0.253  17.0729  -16.2107   -5.3987
 QXK  C7   C  CH2   0  -0.308  27.6493  -18.9783   -7.0416
 QXK  H16  H  HCH2  0   0.203  24.5758  -17.9444   -4.6324
 QXK  H20  H  HCH2  0   0.256  28.0724  -19.9881   -7.0330
 QXK  H21  H  HCH2  0   0.213  27.5297  -18.7121   -8.1053

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
 QXK  O7   C6   double    1.202  0.020  1.202
 QXK  C6   C1   single    1.522  0.020  1.522
 QXK  O9   C8   double    1.220  0.020  1.220
 QXK  C5   C4   single    1.524  0.020  1.524
 QXK  C1   C2   single    1.539  0.020  1.539
 QXK  C1   C8   single    1.534  0.020  1.534
 QXK  C1   C4   single    1.543  0.020  1.543
 QXK  C2   C3   single    1.523  0.020  1.523
 QXK  C8   N10  single    1.350  0.020  1.350
 QXK  C24  C23  aromatic  1.410  0.020  1.410
 QXK  C24  C25  aromatic  1.365  0.020  1.365
 QXK  C23  C22  aromatic  1.371  0.020  1.371
 QXK  C20  C19  single    1.516  0.020  1.516
 QXK  C20  N9   single    1.450  0.020  1.450
 QXK  C7   N9   single    1.445  0.020  1.445
 QXK  C7   C13  single    1.510  0.020  1.510
 QXK  N10  C11  single    1.403  0.020  1.403
 QXK  C12  C11  aromatic  1.394  0.020  1.394
 QXK  C12  C13  aromatic  1.393  0.020  1.393
 QXK  C10  N9   single    1.450  0.020  1.450
 QXK  C10  C17  single    1.516  0.020  1.516
 QXK  N18  C19  single    1.450  0.020  1.450
 QXK  N18  C17  single    1.452  0.020  1.452
 QXK  N18  C21  single    1.445  0.020  1.445
 QXK  C25  C26  aromatic  1.414  0.020  1.414
 QXK  C11  C16  aromatic  1.397  0.020  1.397
 QXK  C13  C14  aromatic  1.390  0.020  1.390
 QXK  C22  C21  single    1.511  0.020  1.511
 QXK  C22  C27  aromatic  1.427  0.020  1.427
 QXK  C26  C27  aromatic  1.421  0.020  1.421
 QXK  C26  C29  aromatic  1.414  0.020  1.414
 QXK  C27  C9   aromatic  1.417  0.020  1.417
 QXK  C16  C15  aromatic  1.383  0.020  1.383
 QXK  C14  C15  aromatic  1.388  0.020  1.388
 QXK  C29  C28  aromatic  1.368  0.020  1.368
 QXK  C9   C18  aromatic  1.369  0.020  1.369
 QXK  C28  C18  aromatic  1.408  0.020  1.408
 QXK  C2   H1   single    0.970  0.020  1.090
 QXK  C2   H2   single    0.970  0.020  1.090
 QXK  C3   H3   single    0.970  0.020  1.090
 QXK  C3   H4   single    0.970  0.020  1.090
 QXK  C3   H5   single    0.970  0.020  1.090
 QXK  C4   H6   single    0.970  0.020  1.090
 QXK  C4   H7   single    0.970  0.020  1.090
 QXK  C5   H8   single    0.970  0.020  1.090
 QXK  C5   H9   single    0.970  0.020  1.090
 QXK  C5   H10  single    0.970  0.020  1.090
 QXK  C6   H11  single    0.930  0.020  1.080
 QXK  C12  H12  single    0.930  0.020  1.080
 QXK  C14  H13  single    0.930  0.020  1.080
 QXK  C15  H14  single    0.930  0.020  1.080
 QXK  C16  H15  single    0.930  0.020  1.080
 QXK  C17  H16  single    0.970  0.020  1.090
 QXK  C17  H17  single    0.970  0.020  1.090
 QXK  C18  H18  single    0.930  0.020  1.080
 QXK  N10  H19  single    0.860  0.020  1.020
 QXK  C7   H20  single    0.970  0.020  1.090
 QXK  C7   H21  single    0.970  0.020  1.090
 QXK  C10  H23  single    0.970  0.020  1.090
 QXK  C10  H24  single    0.970  0.020  1.090
 QXK  C19  H26  single    0.970  0.020  1.090
 QXK  C19  H27  single    0.970  0.020  1.090
 QXK  C20  H28  single    0.970  0.020  1.090
 QXK  C20  H29  single    0.970  0.020  1.090
 QXK  C21  H30  single    0.970  0.020  1.090
 QXK  C21  H31  single    0.970  0.020  1.090
 QXK  C23  H32  single    0.930  0.020  1.080
 QXK  C24  H33  single    0.930  0.020  1.080
 QXK  C25  H34  single    0.930  0.020  1.080
 QXK  C9   H35  single    0.930  0.020  1.080
 QXK  C28  H36  single    0.930  0.020  1.080
 QXK  C29  H37  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
 QXK  C8   C1   C6   103.23  3.000
 QXK  C8   C1   C4   114.20  3.000
 QXK  C6   C1   C4   106.33  3.000
 QXK  C4   C1   C2   113.28  3.000
 QXK  C8   C1   C2   108.50  3.000
 QXK  C6   C1   C2   110.82  3.000
 QXK  H2   C2   H1   105.89  3.000
 QXK  H2   C2   C3   109.18  3.000
 QXK  H1   C2   C3   109.28  3.000
 QXK  H2   C2   C1   108.47  3.000
 QXK  H1   C2   C1   108.72  3.000
 QXK  C3   C2   C1   114.92  3.000
 QXK  H5   C3   H4   107.71  3.000
 QXK  H5   C3   H3   107.14  3.000
 QXK  H4   C3   H3   107.20  3.000
 QXK  H5   C3   C2   112.42  3.000
 QXK  H4   C3   C2   112.36  3.000
 QXK  H3   C3   C2   109.74  3.000
 QXK  H7   C4   H6   106.35  3.000
 QXK  H7   C4   C5   109.16  3.000
 QXK  H6   C4   C5   107.60  3.000
 QXK  H7   C4   C1   109.04  3.000
 QXK  H6   C4   C1   109.91  3.000
 QXK  C5   C4   C1   114.47  3.000
 QXK  H10  C5   H9   107.87  3.000
 QXK  H10  C5   H8   107.17  3.000
 QXK  H9   C5   H8   107.40  3.000
 QXK  H10  C5   C4   112.55  3.000
 QXK  H9   C5   C4   111.99  3.000
 QXK  H8   C5   C4   109.61  3.000
 QXK  H11  C6   O7   120.86  3.000
 QXK  H11  C6   C1   113.83  3.000
 QXK  O7   C6   C1   125.26  3.000
 QXK  H12  C12  C11  120.57  3.000
 QXK  H12  C12  C13  118.95  3.000
 QXK  C11  C12  C13  120.48  3.000
 QXK  C7   C13  C14  121.30  3.000
 QXK  C14  C13  C12  119.90  3.000
 QXK  C7   C13  C12  118.72  3.000
 QXK  H13  C14  C15  120.48  3.000
 QXK  H13  C14  C13  119.91  3.000
 QXK  C15  C14  C13  119.61  3.000
 QXK  H14  C15  C16  119.25  3.000
 QXK  H14  C15  C14  120.01  3.000
 QXK  C16  C15  C14  120.73  3.000
 QXK  H15  C16  C11  120.03  3.000
 QXK  H15  C16  C15  119.88  3.000
 QXK  C11  C16  C15  120.09  3.000
 QXK  H17  C17  H16  107.04  3.000
 QXK  H17  C17  N18  109.76  3.000
 QXK  H16  C17  N18  111.06  3.000
 QXK  H17  C17  C10  109.10  3.000
 QXK  H16  C17  C10  109.14  3.000
 QXK  N18  C17  C10  110.64  3.000
 QXK  H18  C18  C28  119.68  3.000
 QXK  H18  C18  C9   119.82  3.000
 QXK  C28  C18  C9   120.50  3.000
 QXK  N10  C8   O9   124.16  3.000
 QXK  N10  C8   C1   117.20  3.000
 QXK  O9   C8   C1   118.63  3.000
 QXK  H19  N10  C11  114.05  3.000
 QXK  H19  N10  C8   116.55  3.000
 QXK  C11  N10  C8   129.33  3.000
 QXK  N10  C11  C16  116.47  3.000
 QXK  C16  C11  C12  119.17  3.000
 QXK  N10  C11  C12  124.36  3.000
 QXK  C20  N9   C10  110.09  3.000
 QXK  C10  N9   C7   112.60  3.000
 QXK  C20  N9   C7   111.77  3.000
 QXK  H24  C10  H23  107.18  3.000
 QXK  H24  C10  N9   111.36  3.000
 QXK  H23  C10  N9   109.56  3.000
 QXK  H24  C10  C17  109.46  3.000
 QXK  H23  C10  C17  108.84  3.000
 QXK  N9   C10  C17  110.36  3.000
 QXK  C21  N18  C19  111.79  3.000
 QXK  C21  N18  C17  112.43  3.000
 QXK  C19  N18  C17  109.74  3.000
 QXK  H27  C19  H26  107.27  3.000
 QXK  H27  C19  C20  109.14  3.000
 QXK  H26  C19  C20  108.85  3.000
 QXK  H27  C19  N18  111.74  3.000
 QXK  H26  C19  N18  109.25  3.000
 QXK  C20  C19  N18  110.50  3.000
 QXK  H29  C20  H28  107.20  3.000
 QXK  H29  C20  C19  108.97  3.000
 QXK  H28  C20  C19  109.05  3.000
 QXK  H29  C20  N9   111.71  3.000
 QXK  H28  C20  N9   109.10  3.000
 QXK  C19  C20  N9   110.72  3.000
 QXK  H31  C21  H30  105.48  3.000
 QXK  H31  C21  C22  109.43  3.000
 QXK  H30  C21  C22  108.27  3.000
 QXK  H31  C21  N18  110.88  3.000
 QXK  H30  C21  N18  108.13  3.000
 QXK  C22  C21  N18  114.23  3.000
 QXK  C27  C22  C23  118.95  3.000
 QXK  C27  C22  C21  119.56  3.000
 QXK  C23  C22  C21  121.47  3.000
 QXK  H32  C23  C24  119.10  3.000
 QXK  H32  C23  C22  119.34  3.000
 QXK  C24  C23  C22  121.56  3.000
 QXK  H33  C24  C25  120.29  3.000
 QXK  H33  C24  C23  119.25  3.000
 QXK  C25  C24  C23  120.45  3.000
 QXK  H34  C25  C26  119.08  3.000
 QXK  H34  C25  C24  120.84  3.000
 QXK  C26  C25  C24  120.08  3.000
 QXK  C29  C26  C27  119.47  3.000
 QXK  C29  C26  C25  120.99  3.000
 QXK  C27  C26  C25  119.54  3.000
 QXK  C9   C27  C26  118.05  3.000
 QXK  C9   C27  C22  122.55  3.000
 QXK  C26  C27  C22  119.40  3.000
 QXK  H35  C9   C27  120.05  3.000
 QXK  H35  C9   C18  118.74  3.000
 QXK  C27  C9   C18  121.20  3.000
 QXK  H36  C28  C29  120.33  3.000
 QXK  H36  C28  C18  119.85  3.000
 QXK  C29  C28  C18  119.82  3.000
 QXK  H37  C29  C28  120.38  3.000
 QXK  H37  C29  C26  118.65  3.000
 QXK  C28  C29  C26  120.97  3.000
 QXK  H21  C7   H20  105.78  3.000
 QXK  H21  C7   N9   112.06  3.000
 QXK  H20  C7   N9   107.66  3.000
 QXK  H21  C7   C13  109.24  3.000
 QXK  H20  C7   C13  107.88  3.000
 QXK  N9   C7   C13  113.80  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
 QXK  CONST_01  C15  C16  C11  C12     0.00   0.0  0
 QXK  CONST_02  C15  C14  C13  C12     0.00   0.0  0
 QXK  CONST_03  C16  C11  C12  C13     0.00   0.0  0
 QXK  CONST_04  C16  C15  C14  C13     0.00   0.0  0
 QXK  CONST_05  C11  C12  C13  C14     0.00   0.0  0
 QXK  CONST_06  C11  C16  C15  C14     0.00   0.0  0
 QXK  CONST_07  C22  C27  C9   C18   180.00   0.0  0
 QXK  CONST_08  C26  C27  C9   C18     0.00   0.0  0
 QXK  CONST_09  C26  C29  C28  C18     0.00   0.0  0
 QXK  CONST_10  C25  C24  C23  C22     0.00   0.0  0
 QXK  CONST_11  C25  C26  C27  C22     0.00   0.0  0
 QXK  CONST_12  C29  C26  C27  C22   180.00   0.0  0
 QXK  CONST_13  C26  C25  C24  C23     0.00   0.0  0
 QXK  CONST_14  C26  C27  C22  C23     0.00   0.0  0
 QXK  CONST_15  C9   C27  C22  C23   180.00   0.0  0
 QXK  CONST_16  C27  C22  C23  C24     0.00   0.0  0
 QXK  CONST_17  C27  C26  C25  C24     0.00   0.0  0
 QXK  CONST_18  C29  C26  C25  C24   180.00   0.0  0
 QXK  CONST_19  C9   C27  C26  C25   180.00   0.0  0
 QXK  CONST_20  C28  C29  C26  C25   180.00   0.0  0
 QXK  CONST_21  C28  C29  C26  C27     0.00   0.0  0
 QXK  CONST_22  C28  C18  C9   C27     0.00   0.0  0
 QXK  CONST_23  C29  C26  C27  C9      0.00   0.0  0
 QXK  CONST_24  C29  C28  C18  C9      0.00   0.0  0
 QXK  CONST_25  N10  C11  C12  C13   180.00   0.0  0
 QXK  CONST_26  N10  C11  C16  C15   180.00   0.0  0
 QXK  CONST_27  C7   C13  C14  C15   180.00   0.0  0
 QXK  CONST_28  C7   C13  C12  C11   180.00   0.0  0
 QXK  CONST_29  C24  C23  C22  C21   180.00   0.0  0
 QXK  CONST_30  C26  C27  C22  C21   180.00   0.0  0
 QXK  CONST_31  C9   C27  C22  C21     0.00   0.0  0
 QXK  CONST_32  H15  C16  C11  C12   180.00   0.0  0
 QXK  CONST_33  H13  C14  C13  C12   180.00   0.0  0
 QXK  CONST_34  H14  C15  C14  C13   180.00   0.0  0
 QXK  CONST_35  H12  C12  C13  C14   180.00   0.0  0
 QXK  CONST_36  H37  C29  C28  C18   180.00   0.0  0
 QXK  CONST_37  H33  C24  C23  C22   180.00   0.0  0
 QXK  CONST_38  H35  C9   C27  C22     0.00   0.0  0
 QXK  CONST_39  H34  C25  C24  C23   180.00   0.0  0
 QXK  CONST_40  H32  C23  C24  C25   180.00   0.0  0
 QXK  CONST_41  H36  C28  C29  C26   180.00   0.0  0
 QXK  CONST_42  H18  C18  C9   C27   180.00   0.0  0
 QXK  CONST_43  C8   N10  C11  C12     0.00   0.0  0
 QXK  CONST_44  C8   N10  C11  C16   180.00   0.0  0
 QXK  CONST_45  H19  N10  C11  C12   180.00   0.0  0
 QXK  CONST_46  C11  N10  C8   C1    180.00   0.0  0
 QXK  CONST_47  C11  N10  C8   O9      0.00   0.0  0
 QXK  Var_01    C20  N9   C10  C17    57.46  30.0  1
 QXK  Var_02    C20  C19  N18  C17   -57.74  30.0  1
 QXK  Var_03    N18  C19  C20  N9     57.91  30.0  1
 QXK  Var_04    N18  C17  C10  N9    -58.19  30.0  1
 QXK  Var_05    C19  C20  N9   C10   -57.47  30.0  1
 QXK  Var_06    C19  N18  C17  C10    58.03  30.0  1
 QXK  Var_07    N9   C7   C13  C12  -152.38  30.0  1
 QXK  Var_08    C22  C21  N18  C17    77.86  30.0  3
 QXK  Var_09    C23  C22  C21  N18    11.59  30.0  1
 QXK  Var_10    O7   C6   C1   C2     -6.86  30.0  3
 QXK  Var_11    O9   C8   C1   C2    -78.65  30.0  3
 QXK  Var_12    C5   C4   C1   C2     61.61  30.0  3
 QXK  Var_13    C6   C1   C2   C3   -178.33  30.0  2
 QXK  Var_14    H3   C3   C2   C1   -177.31  30.0  3
 QXK  Var_15    H8   C5   C4   C1   -178.93  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
 QXK  plan-1  C12  0.020
 QXK  plan-1  C13  0.020
 QXK  plan-1  C14  0.020
 QXK  plan-1  C15  0.020
 QXK  plan-1  C16  0.020
 QXK  plan-1  N10  0.020
 QXK  plan-1  C11  0.020
 QXK  plan-1  H12  0.020
 QXK  plan-1  H13  0.020
 QXK  plan-1  H14  0.020
 QXK  plan-1  H15  0.020
 QXK  plan-1  C7   0.020
 QXK  plan-2  C18  0.020
 QXK  plan-2  C21  0.020
 QXK  plan-2  C22  0.020
 QXK  plan-2  C23  0.020
 QXK  plan-2  C24  0.020
 QXK  plan-2  C25  0.020
 QXK  plan-2  C26  0.020
 QXK  plan-2  C27  0.020
 QXK  plan-2  C9   0.020
 QXK  plan-2  C28  0.020
 QXK  plan-2  C29  0.020
 QXK  plan-2  H18  0.020
 QXK  plan-2  H32  0.020
 QXK  plan-2  H33  0.020
 QXK  plan-2  H34  0.020
 QXK  plan-2  H35  0.020
 QXK  plan-2  H36  0.020
 QXK  plan-2  H37  0.020
 QXK  plan-3  C1   0.020
 QXK  plan-3  C8   0.020
 QXK  plan-3  O9   0.020
 QXK  plan-3  N10  0.020
 QXK  plan-3  C11  0.020
 QXK  plan-3  H19  0.020
 QXK  plan-4  C1   0.020
 QXK  plan-4  C6   0.020
 QXK  plan-4  O7   0.020
 QXK  plan-4  H11  0.020

