# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Fri Apr 24 13:41:47 2020
#   Inital geometry file: a 147 line input string
#   Ligand name: 4-[[2,6-difluoro-4-[3-(1-piperidin-4-ylpyrazol-4-yl)quinoxalin-5-yl]phenyl]methyl]morpholine
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: Fc1cc(cc(F)c1CN2CCOCC2)c3cccc4ncc(nc34)c5cnn(c5)C6CCNCC6
#
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
 DQX  DQX  4-[[2,6-difluoro-4-[3-(1-piperidin-4-ylpyrazol-4-yl)quinoxalin-5-yl]phenyl]methyl]morpholine  ligand  64  36  .  2021-08-08  2023-02-15
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_DQX
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
 DQX  F1    F  F     0  -0.303   2.3100  -0.8388   2.2640
 DQX  C2    C  CR6   0   0.573   2.6755   0.0922   1.3725
 DQX  C3    C  CR6   0  -0.302   3.8845  -0.0828   0.7102
 DQX  C4    C  CR6   0   0.566   4.2071   0.9223  -0.1866
 DQX  C5    C  CR16  0  -0.485   3.4084   2.0245  -0.4240
 DQX  C7    C  CR6   0   0.111   2.2062   2.1566   0.2661
 DQX  C8    C  CR16  0  -0.457   1.8414   1.1714   1.1837
 DQX  C10   C  CR6   0   0.024   1.3688   3.3528   0.0473
 DQX  C11   C  CR66  0   0.193  -0.0395   3.2533  -0.1350
 DQX  N12   N  N     0  -0.418  -0.6332   2.0444  -0.1405
 DQX  C13   C  CR6   0   0.164  -1.9305   1.9822  -0.2937
 DQX  C14   C  CR16  0  -0.125  -2.6949   3.1750  -0.4653
 DQX  N16   N  N     0  -0.385  -2.1491   4.3512  -0.4890
 DQX  C17   C  CR66  0   0.237  -0.8044   4.4288  -0.3274
 DQX  C18   C  CR16  0  -0.310  -0.1766   5.6880  -0.3570
 DQX  C20   C  CR16  0  -0.245   1.1801   5.7668  -0.1948
 DQX  C22   C  CR16  0  -0.315   1.9441   4.6031   0.0079
 DQX  C24   C  CR5   0  -0.184  -2.5517   0.6727  -0.2827
 DQX  C25   C  CR15  0   0.039  -3.8893   0.3311  -0.3946
 DQX  N27   N  NR5   0  -0.295  -3.9542  -1.0049  -0.3350
 DQX  N28   N  N     0  -0.271  -2.7520  -1.5647  -0.1838
 DQX  C29   C  CR15  0  -0.046  -1.8960  -0.5683  -0.1519
 DQX  C31   C  CH1   0  -0.064  -5.1276  -1.8675  -0.3446
 DQX  C33   C  CH2   0  -0.424  -5.5070  -2.3050   1.0677
 DQX  C36   C  CH2   0  -0.299  -6.7076  -3.2395   1.0054
 DQX  N39   N  NH1   0  -0.595  -7.8137  -2.5794   0.3368
 DQX  C41   C  CH2   0  -0.297  -7.4798  -2.2182  -1.0284
 DQX  C44   C  CH2   0  -0.462  -6.3223  -1.2269  -1.0357
 DQX  F47   F  F     0  -0.307   5.3510   0.8169  -0.8796
 DQX  C48   C  CH2   0  -0.331   4.7326  -1.3012   0.9465
 DQX  N51   N  NT    0  -0.415   4.1525  -2.4768   0.3252
 DQX  C52   C  CH2   0  -0.306   4.7744  -3.6941   0.8124
 DQX  C55   C  CH2   0  -0.188   4.1104  -4.9034   0.1829
 DQX  O58   O  O2    0  -0.485   4.1700  -4.8529  -1.2253
 DQX  C59   C  CH2   0  -0.185   3.5687  -3.6727  -1.7092
 DQX  C62   C  CH2   0  -0.303   4.2160  -2.4321  -1.1244
 DQX  H5    H  HCR6  0   0.279   3.7166   2.7603  -1.1554
 DQX  H8    H  HCR6  0   0.272   0.9270   1.2435   1.7544
 DQX  H14   H  HCR6  0   0.268  -3.7715   3.1226  -0.5881
 DQX  H18   H  HCR6  0   0.271  -0.7828   6.5719  -0.5072
 DQX  H20   H  HCR6  0   0.270   1.6766   6.7276  -0.2105
 DQX  H22   H  HCR6  0   0.269   3.0118   4.7023   0.1570
 DQX  H25   H  HCR5  0   0.296  -4.7685   0.9436  -0.5067
 DQX  H29   H  HCR5  0   0.263  -0.8375  -0.7495  -0.0458
 DQX  H31   H  HCH1  0   0.260  -4.8309  -2.7500  -0.9191
 DQX  H33   H  HCH2  0   0.247  -4.6662  -2.8095   1.5465
 DQX  H33A  H  HCH2  0   0.230  -5.7560  -1.4245   1.6672
 DQX  H36   H  HCH2  0   0.195  -6.4041  -4.1715   0.5011
 DQX  H36A  H  HCH2  0   0.241  -7.0142  -3.5129   2.0163
 DQX  HN39  H  HNH1  0   0.356  -8.6217  -3.1879   0.3376
 DQX  H41   H  HCH2  0   0.196  -7.1985  -3.0895  -1.6424
 DQX  H41A  H  HCH2  0   0.243  -8.3521  -1.7643  -1.5006
 DQX  H44   H  HCH2  0   0.234  -6.6320  -0.3207  -0.5084
 DQX  H44A  H  HCH2  0   0.255  -6.0732  -0.9513  -2.0624
 DQX  H48   H  HCH2  0   0.232   5.7621  -1.1183   0.6076
 DQX  H48A  H  HCH2  0   0.261   4.7962  -1.4842   2.0213
 DQX  H52   H  HCH2  0   0.199   5.8576  -3.7180   0.6014
 DQX  H52A  H  HCH2  0   0.244   4.6569  -3.7503   1.8976
 DQX  H55   H  HCH2  0   0.237   4.6172  -5.8159   0.5005
 DQX  H55A  H  HCH2  0   0.200   3.0659  -4.9620   0.5200
 DQX  H59   H  HCH2  0   0.237   3.6748  -3.6726  -2.7950
 DQX  H59A  H  HCH2  0   0.201   2.4946  -3.6642  -1.4751
 DQX  H62   H  HCH2  0   0.244   3.6767  -1.5576  -1.4961
 DQX  H62A  H  HCH2  0   0.198   5.2566  -2.3512  -1.4837

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
 DQX  F1   C2    single    1.340  0.020  1.340
 DQX  C2   C3    aromatic  1.390  0.020  1.390
 DQX  C2   C8    aromatic  1.377  0.020  1.377
 DQX  C3   C4    aromatic  1.385  0.020  1.385
 DQX  C3   C48   single    1.503  0.020  1.503
 DQX  C4   C5    aromatic  1.382  0.020  1.382
 DQX  C4   F47   single    1.342  0.020  1.342
 DQX  C5   C7    aromatic  1.392  0.020  1.392
 DQX  C7   C8    aromatic  1.395  0.020  1.395
 DQX  C7   C10   single    1.476  0.020  1.476
 DQX  C10  C11   aromatic  1.424  0.020  1.424
 DQX  C10  C22   aromatic  1.377  0.020  1.377
 DQX  C11  N12   aromatic  1.347  0.020  1.347
 DQX  C11  C17   aromatic  1.416  0.020  1.416
 DQX  N12  C13   aromatic  1.308  0.020  1.308
 DQX  C13  C14   aromatic  1.427  0.020  1.427
 DQX  C13  C24   single    1.449  0.020  1.449
 DQX  C14  N16   aromatic  1.297  0.020  1.297
 DQX  N16  C17   aromatic  1.357  0.020  1.357
 DQX  C17  C18   aromatic  1.407  0.020  1.407
 DQX  C18  C20   aromatic  1.369  0.020  1.369
 DQX  C20  C22   aromatic  1.407  0.020  1.407
 DQX  C24  C25   aromatic  1.385  0.020  1.385
 DQX  C24  C29   aromatic  1.410  0.020  1.410
 DQX  C25  N27   aromatic  1.339  0.020  1.339
 DQX  N27  N28   aromatic  1.335  0.020  1.335
 DQX  N27  C31   single    1.456  0.020  1.456
 DQX  N28  C29   aromatic  1.314  0.020  1.314
 DQX  C31  C33   single    1.526  0.020  1.526
 DQX  C31  C44   single    1.522  0.020  1.522
 DQX  C33  C36   single    1.523  0.020  1.523
 DQX  C36  N39   single    1.451  0.020  1.451
 DQX  N39  C41   single    1.451  0.020  1.451
 DQX  C41  C44   single    1.524  0.020  1.524
 DQX  C48  N51   single    1.451  0.020  1.451
 DQX  N51  C52   single    1.451  0.020  1.451
 DQX  N51  C62   single    1.452  0.020  1.452
 DQX  C52  C55   single    1.516  0.020  1.516
 DQX  C55  O58   single    1.410  0.020  1.410
 DQX  O58  C59   single    1.410  0.020  1.410
 DQX  C59  C62   single    1.517  0.020  1.517
 DQX  C5   H5    single    0.930  0.020  1.080
 DQX  C8   H8    single    0.930  0.020  1.080
 DQX  C14  H14   single    0.930  0.020  1.080
 DQX  C18  H18   single    0.930  0.020  1.080
 DQX  C20  H20   single    0.930  0.020  1.080
 DQX  C22  H22   single    0.930  0.020  1.080
 DQX  C25  H25   single    0.930  0.020  1.080
 DQX  C29  H29   single    0.930  0.020  1.080
 DQX  C31  H31   single    0.970  0.020  1.090
 DQX  C33  H33   single    0.970  0.020  1.090
 DQX  C33  H33A  single    0.970  0.020  1.090
 DQX  C36  H36   single    0.970  0.020  1.090
 DQX  C36  H36A  single    0.970  0.020  1.090
 DQX  N39  HN39  single    0.890  0.020  1.040
 DQX  C41  H41   single    0.970  0.020  1.090
 DQX  C41  H41A  single    0.970  0.020  1.090
 DQX  C44  H44   single    0.970  0.020  1.090
 DQX  C44  H44A  single    0.970  0.020  1.090
 DQX  C48  H48   single    0.970  0.020  1.090
 DQX  C48  H48A  single    0.970  0.020  1.090
 DQX  C52  H52   single    0.970  0.020  1.090
 DQX  C52  H52A  single    0.970  0.020  1.090
 DQX  C55  H55   single    0.970  0.020  1.090
 DQX  C55  H55A  single    0.970  0.020  1.090
 DQX  C59  H59   single    0.970  0.020  1.090
 DQX  C59  H59A  single    0.970  0.020  1.090
 DQX  C62  H62   single    0.970  0.020  1.090
 DQX  C62  H62A  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
 DQX  C8    C2   C3   124.08  3.000
 DQX  C8    C2   F1   118.07  3.000
 DQX  C3    C2   F1   117.84  3.000
 DQX  C48   C3   C4   123.95  3.000
 DQX  C48   C3   C2   121.20  3.000
 DQX  C4    C3   C2   114.83  3.000
 DQX  F47   C4   C5   117.83  3.000
 DQX  F47   C4   C3   118.43  3.000
 DQX  C5    C4   C3   123.74  3.000
 DQX  H5    C5   C7   121.08  3.000
 DQX  H5    C5   C4   119.59  3.000
 DQX  C7    C5   C4   119.32  3.000
 DQX  C10   C7   C8   121.43  3.000
 DQX  C10   C7   C5   119.54  3.000
 DQX  C8    C7   C5   119.00  3.000
 DQX  H8    C8   C7   121.45  3.000
 DQX  H8    C8   C2   119.51  3.000
 DQX  C7    C8   C2   119.03  3.000
 DQX  C22   C10  C11  118.24  3.000
 DQX  C22   C10  C7   120.20  3.000
 DQX  C11   C10  C7   121.56  3.000
 DQX  C17   C11  N12  120.44  3.000
 DQX  C17   C11  C10  119.60  3.000
 DQX  N12   C11  C10  119.96  3.000
 DQX  C13   N12  C11  118.71  3.000
 DQX  C24   C13  C14  121.77  3.000
 DQX  C24   C13  N12  117.86  3.000
 DQX  C14   C13  N12  120.38  3.000
 DQX  H14   C14  N16  117.35  3.000
 DQX  H14   C14  C13  120.32  3.000
 DQX  N16   C14  C13  122.33  3.000
 DQX  C17   N16  C14  117.83  3.000
 DQX  C18   C17  N16  119.40  3.000
 DQX  C18   C17  C11  120.32  3.000
 DQX  N16   C17  C11  120.28  3.000
 DQX  H18   C18  C20  121.64  3.000
 DQX  H18   C18  C17  118.94  3.000
 DQX  C20   C18  C17  119.42  3.000
 DQX  H20   C20  C22  119.19  3.000
 DQX  H20   C20  C18  120.29  3.000
 DQX  C22   C20  C18  120.52  3.000
 DQX  H22   C22  C20  118.66  3.000
 DQX  H22   C22  C10  119.43  3.000
 DQX  C20   C22  C10  121.90  3.000
 DQX  C29   C24  C25  103.86  3.000
 DQX  C29   C24  C13  126.63  3.000
 DQX  C25   C24  C13  129.51  3.000
 DQX  H25   C25  N27  122.17  3.000
 DQX  H25   C25  C24  131.01  3.000
 DQX  N27   C25  C24  106.82  3.000
 DQX  C31   N27  N28  118.55  3.000
 DQX  C31   N27  C25  129.04  3.000
 DQX  N28   N27  C25  112.33  3.000
 DQX  C29   N28  N27  105.75  3.000
 DQX  H29   C29  N28  120.94  3.000
 DQX  H29   C29  C24  127.82  3.000
 DQX  N28   C29  C24  111.24  3.000
 DQX  H31   C31  C44  108.30  3.000
 DQX  H31   C31  C33  108.79  3.000
 DQX  C44   C31  C33  110.22  3.000
 DQX  H31   C31  N27  105.24  3.000
 DQX  C44   C31  N27  112.72  3.000
 DQX  C33   C31  N27  111.34  3.000
 DQX  H33A  C33  H33  107.88  3.000
 DQX  H33A  C33  C36  109.69  3.000
 DQX  H33   C33  C36  109.98  3.000
 DQX  H33A  C33  C31  109.45  3.000
 DQX  H33   C33  C31  110.30  3.000
 DQX  C36   C33  C31  109.52  3.000
 DQX  H36A  C36  H36  106.82  3.000
 DQX  H36A  C36  N39  109.06  3.000
 DQX  H36   C36  N39  112.56  3.000
 DQX  H36A  C36  C33  109.72  3.000
 DQX  H36   C36  C33  108.70  3.000
 DQX  N39   C36  C33  109.91  3.000
 DQX  HN39  N39  C41  109.53  3.000
 DQX  HN39  N39  C36  109.56  3.000
 DQX  C41   N39  C36  111.79  3.000
 DQX  H41A  C41  H41  106.97  3.000
 DQX  H41A  C41  C44  109.55  3.000
 DQX  H41   C41  C44  108.52  3.000
 DQX  H41A  C41  N39  109.07  3.000
 DQX  H41   C41  N39  112.71  3.000
 DQX  C44   C41  N39  109.94  3.000
 DQX  H44A  C44  H44  107.99  3.000
 DQX  H44A  C44  C41  110.00  3.000
 DQX  H44   C44  C41  108.77  3.000
 DQX  H44A  C44  C31  110.74  3.000
 DQX  H44   C44  C31  110.63  3.000
 DQX  C41   C44  C31  108.68  3.000
 DQX  H48A  C48  H48  106.07  3.000
 DQX  H48A  C48  N51  108.00  3.000
 DQX  H48   C48  N51  112.17  3.000
 DQX  H48A  C48  C3   108.86  3.000
 DQX  H48   C48  C3   110.19  3.000
 DQX  N51   C48  C3   111.34  3.000
 DQX  C62   N51  C52  110.02  3.000
 DQX  C62   N51  C48  112.65  3.000
 DQX  C52   N51  C48  111.38  3.000
 DQX  H52A  C52  H52  107.11  3.000
 DQX  H52A  C52  C55  108.91  3.000
 DQX  H52   C52  C55  109.46  3.000
 DQX  H52A  C52  N51  109.29  3.000
 DQX  H52   C52  N51  111.99  3.000
 DQX  C55   C52  N51  109.99  3.000
 DQX  H55A  C55  H55  107.91  3.000
 DQX  H55A  C55  O58  110.38  3.000
 DQX  H55   C55  O58  107.52  3.000
 DQX  H55A  C55  C52  109.35  3.000
 DQX  H55   C55  C52  110.04  3.000
 DQX  O58   C55  C52  111.56  3.000
 DQX  C59   O58  C55  110.77  3.000
 DQX  H59A  C59  H59  107.88  3.000
 DQX  H59A  C59  C62  109.18  3.000
 DQX  H59   C59  C62  110.01  3.000
 DQX  H59A  C59  O58  110.48  3.000
 DQX  H59   C59  O58  107.46  3.000
 DQX  C62   C59  O58  111.74  3.000
 DQX  H62A  C62  H62  107.22  3.000
 DQX  H62A  C62  C59  109.68  3.000
 DQX  H62   C62  C59  108.23  3.000
 DQX  H62A  C62  N51  111.63  3.000
 DQX  H62   C62  N51  110.05  3.000
 DQX  C59   C62  N51  109.95  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
 DQX  CONST_01  C5   C4   C3   C2      0.00   0.0  0
 DQX  CONST_02  C5   C7   C8   C2      0.00   0.0  0
 DQX  CONST_03  C10  C7   C8   C2    180.00   0.0  0
 DQX  CONST_04  C7   C8   C2   C3      0.00   0.0  0
 DQX  CONST_05  C7   C5   C4   C3      0.00   0.0  0
 DQX  CONST_06  C8   C2   C3   C4      0.00   0.0  0
 DQX  CONST_07  C8   C7   C5   C4      0.00   0.0  0
 DQX  CONST_08  C10  C7   C5   C4    180.00   0.0  0
 DQX  CONST_11  N12  C11  C10  C7      0.00   0.0  0
 DQX  CONST_12  C17  C11  C10  C7    180.00   0.0  0
 DQX  CONST_13  C20  C22  C10  C7    180.00   0.0  0
 DQX  CONST_16  C13  N12  C11  C10   180.00   0.0  0
 DQX  CONST_17  N16  C17  C11  C10   180.00   0.0  0
 DQX  CONST_18  C18  C17  C11  C10     0.00   0.0  0
 DQX  CONST_19  C18  C20  C22  C10     0.00   0.0  0
 DQX  CONST_20  C20  C22  C10  C11     0.00   0.0  0
 DQX  CONST_21  C14  C13  N12  C11     0.00   0.0  0
 DQX  CONST_22  C24  C13  N12  C11   180.00   0.0  0
 DQX  CONST_23  C14  N16  C17  C11     0.00   0.0  0
 DQX  CONST_24  C20  C18  C17  C11     0.00   0.0  0
 DQX  CONST_25  C22  C10  C11  N12   180.00   0.0  0
 DQX  CONST_26  N16  C17  C11  N12     0.00   0.0  0
 DQX  CONST_27  C18  C17  C11  N12   180.00   0.0  0
 DQX  CONST_28  N16  C14  C13  N12     0.00   0.0  0
 DQX  CONST_29  C25  C24  C13  N12   180.00   0.0  0
 DQX  CONST_30  C29  C24  C13  N12     0.00   0.0  0
 DQX  CONST_31  C17  C11  N12  C13     0.00   0.0  0
 DQX  CONST_32  C17  N16  C14  C13     0.00   0.0  0
 DQX  CONST_33  N27  C25  C24  C13   180.00   0.0  0
 DQX  CONST_34  N28  C29  C24  C13   180.00   0.0  0
 DQX  CONST_35  C25  C24  C13  C14     0.00   0.0  0
 DQX  CONST_36  C29  C24  C13  C14   180.00   0.0  0
 DQX  CONST_37  C18  C17  N16  C14   180.00   0.0  0
 DQX  CONST_38  C24  C13  C14  N16   180.00   0.0  0
 DQX  CONST_39  C20  C18  C17  N16   180.00   0.0  0
 DQX  CONST_40  C22  C10  C11  C17     0.00   0.0  0
 DQX  CONST_41  C22  C20  C18  C17     0.00   0.0  0
 DQX  CONST_42  N28  N27  C25  C24     0.00   0.0  0
 DQX  CONST_43  N27  N28  C29  C24     0.00   0.0  0
 DQX  CONST_44  N28  C29  C24  C25     0.00   0.0  0
 DQX  CONST_45  C29  N28  N27  C25     0.00   0.0  0
 DQX  CONST_46  C29  C24  C25  N27     0.00   0.0  0
 DQX  CONST_47  C31  N27  C25  C24   180.00   0.0  0
 DQX  CONST_48  C31  N27  N28  C29   180.00   0.0  0
 DQX  CONST_49  C4   C3   C2   F1    180.00   0.0  0
 DQX  CONST_50  C7   C8   C2   F1    180.00   0.0  0
 DQX  CONST_51  F47  C4   C3   C2    180.00   0.0  0
 DQX  CONST_52  C48  C3   C4   C5    180.00   0.0  0
 DQX  CONST_53  F47  C4   C5   C7    180.00   0.0  0
 DQX  CONST_54  C48  C3   C2   C8    180.00   0.0  0
 DQX  CONST_55  H8   C8   C2   C3    180.00   0.0  0
 DQX  CONST_56  H5   C5   C4   C3    180.00   0.0  0
 DQX  CONST_57  H22  C22  C10  C7      0.00   0.0  0
 DQX  CONST_58  H20  C20  C22  C10   180.00   0.0  0
 DQX  CONST_59  H18  C18  C17  C11   180.00   0.0  0
 DQX  CONST_60  H14  C14  C13  N12   180.00   0.0  0
 DQX  CONST_61  H25  C25  C24  C13     0.00   0.0  0
 DQX  CONST_62  H29  C29  C24  C13     0.00   0.0  0
 DQX  Var_01    N39  C36  C33  C31   -57.13  30.0  1
 DQX  Var_02    N39  C41  C44  C31    58.85  30.0  1
 DQX  Var_03    C41  N39  C36  C33    61.08  30.0  1
 DQX  Var_04    C44  C41  N39  C36   -62.17  30.0  1
 DQX  Var_05    O58  C55  C52  N51    57.25  30.0  1
 DQX  Var_06    O58  C59  C62  N51   -56.96  30.0  1
 DQX  Var_07    C59  C62  N51  C52    56.26  30.0  1
 DQX  Var_08    C62  N51  C52  C55   -56.46  30.0  1
 DQX  Var_09    C62  C59  O58  C55    57.32  30.0  1
 DQX  Var_10    N51  C48  C3   C2     73.20  30.0  2
 DQX  Var_11    C52  N51  C48  C3   -166.06  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
 DQX  chir_01  C31  N27  C33  C44  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
 DQX  plan-1  C13  0.020
 DQX  plan-1  C24  0.020
 DQX  plan-1  C25  0.020
 DQX  plan-1  N27  0.020
 DQX  plan-1  N28  0.020
 DQX  plan-1  C29  0.020
 DQX  plan-1  C31  0.020
 DQX  plan-1  H25  0.020
 DQX  plan-1  H29  0.020
 DQX  plan-2  F1   0.020
 DQX  plan-2  C2   0.020
 DQX  plan-2  C3   0.020
 DQX  plan-2  C4   0.020
 DQX  plan-2  C5   0.020
 DQX  plan-2  C7   0.020
 DQX  plan-2  C8   0.020
 DQX  plan-2  C10  0.020
 DQX  plan-2  F47  0.020
 DQX  plan-2  C48  0.020
 DQX  plan-2  H5   0.020
 DQX  plan-2  H8   0.020
 DQX  plan-3  C7   0.020
 DQX  plan-3  C10  0.020
 DQX  plan-3  C11  0.020
 DQX  plan-3  N12  0.020
 DQX  plan-3  C13  0.020
 DQX  plan-3  C14  0.020
 DQX  plan-3  N16  0.020
 DQX  plan-3  C17  0.020
 DQX  plan-3  C18  0.020
 DQX  plan-3  C20  0.020
 DQX  plan-3  C22  0.020
 DQX  plan-3  C24  0.020
 DQX  plan-3  H14  0.020
 DQX  plan-3  H18  0.020
 DQX  plan-3  H20  0.020
 DQX  plan-3  H22  0.020

