# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Fri May  1 09:15:23 2020
#   Inital geometry file: a 152 line input string
#   Ligand name: 3-(3,4-dimethoxyphenyl)-N~5~-(1-methylpiperidin-4-yl)-6-phenylpyrazolo[1,5-a]pyrimidine-5,7-diamine
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: COc1ccc(cc1OC)c2cnn3c(N)c(c(NC4CCN(C)CC4)nc23)c5ccccc5
#
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
 QX1  QX1  3-(3,4-dimethoxyphenyl)-N~5~-(1-methylpiperidin-4-yl)-6-phenylpyrazolo[1,5-a]pyrimidine-5,7-diamine  ligand  64  34  .  2021-08-20  2021-08-20  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_QX1
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
 QX1  C2   C  CR56  0   0.581   0.0374   1.4732   0.1879
 QX1  C12  C  CR6   0   0.121  -2.5284   1.3302   0.1573
 QX1  C13  C  CR6   0  -0.012   4.1924   0.8588   0.0873
 QX1  C14  C  CR16  0  -0.278   4.8040   0.4819  -1.1099
 QX1  C15  C  CR16  0  -0.239   6.1719   0.2559  -1.1650
 QX1  C16  C  CR16  0  -0.260   6.9503   0.4113  -0.0250
 QX1  C17  C  CR16  0  -0.239   6.3537   0.7884   1.1706
 QX1  C18  C  CR16  0  -0.279   4.9835   1.0055   1.2273
 QX1  C19  C  CR16  0  -0.503  -3.7205   2.0715   0.0873
 QX1  C20  C  CR6   0   0.346  -4.9552   1.4554   0.0055
 QX1  C21  C  CR6   0   0.284  -5.0361   0.0475  -0.0116
 QX1  C22  C  CR16  0  -0.358  -3.8648  -0.6855   0.0517
 QX1  C23  C  CR16  0  -0.392  -2.6241  -0.0561   0.1360
 QX1  C26  C  CH3   0  -0.438  -6.1227   3.5164  -0.0623
 QX1  C27  C  CH3   0  -0.435  -6.4091  -1.8746  -0.1355
 QX1  C28  C  CH1   0  -0.060   1.3543  -2.3673  -0.2900
 QX1  C29  C  CH2   0  -0.451   2.0599  -3.5017  -1.0198
 QX1  C30  C  CH2   0  -0.279   1.1471  -4.7147  -1.1152
 QX1  N1   N  N     0  -0.446   0.8955   2.5338   0.3425
 QX1  N3   N  N     0  -0.537   0.4764   0.2281   0.0192
 QX1  C4   C  CR6   0   0.528   1.7866   0.0400  -0.0048
 QX1  C5   C  CR6   0  -0.208   2.7333   1.1006   0.1410
 QX1  C6   C  CR6   0   0.616   2.2497   2.3805   0.3227
 QX1  N7   N  N     0  -0.323   0.2672   3.7137   0.4996
 QX1  C8   C  CR15  0  -0.082  -1.0109   3.3974   0.4454
 QX1  C9   C  CR5   0  -0.222  -1.2480   2.0218   0.2547
 QX1  N10  N  NH2   0  -0.841   2.9866   3.4833   0.4994
 QX1  N11  N  NH1   0  -0.694   2.2298  -1.2194  -0.1922
 QX1  O24  O  O2    0  -0.468  -6.1339   2.1043  -0.0685
 QX1  O25  O  O2    0  -0.465  -6.2790  -0.4695  -0.0934
 QX1  N31  N  NT    0  -0.409   0.7009  -5.1504   0.1939
 QX1  C32  C  CH2   0  -0.282  -0.0124  -4.0965   0.8896
 QX1  C33  C  CH2   0  -0.439   0.8611  -2.8642   1.0664
 QX1  C34  C  CH3   0  -0.516  -0.0874  -6.3576   0.1061
 QX1  H1   H  HCR6  0   0.258   4.2030   0.3724  -2.0044
 QX1  H2   H  HCR6  0   0.260   6.6307  -0.0367  -2.1004
 QX1  H3   H  HCR6  0   0.260   8.0180   0.2405  -0.0688
 QX1  H4   H  HCR6  0   0.260   6.9548   0.9097   2.0623
 QX1  H5   H  HCR6  0   0.259   4.5220   1.2889   2.1653
 QX1  H6   H  HCR6  0   0.267  -3.6664   3.1516   0.0880
 QX1  H7   H  HCR6  0   0.274  -3.8922  -1.7670   0.0387
 QX1  H8   H  HCR6  0   0.269  -1.7322  -0.6650   0.1850
 QX1  H9   H  HCH3  0   0.226  -5.6915   3.9198   0.8582
 QX1  H10  H  HCH3  0   0.227  -5.5741   3.9258  -0.9151
 QX1  H11  H  HCH3  0   0.260  -7.1605   3.8336  -0.1300
 QX1  H12  H  HCH3  0   0.225  -6.0261  -2.3508   0.7718
 QX1  H13  H  HCH3  0   0.258  -7.4728  -2.0848  -0.2168
 QX1  H14  H  HCH3  0   0.225  -5.8983  -2.3078  -1.0000
 QX1  H15  H  HCH1  0   0.236   0.4839  -2.0652  -0.8802
 QX1  H16  H  HCH2  0   0.244   2.3508  -3.1846  -2.0236
 QX1  H17  H  HCH2  0   0.224   2.9751  -3.7756  -0.4843
 QX1  H18  H  HCH2  0   0.187   0.2933  -4.4718  -1.7743
 QX1  H19  H  HCH2  0   0.238   1.6828  -5.5376  -1.5939
 QX1  H20  H  HCR5  0   0.265  -1.7448   4.1827   0.5545
 QX1  H21  H  HNH2  0   0.414   3.9760   3.4451   0.3251
 QX1  H22  H  HNH2  0   0.416   2.5433   4.3856   0.4407
 QX1  H23  H  HNH1  0   0.394   3.2141  -1.3946  -0.0664
 QX1  H25  H  HCH2  0   0.182  -0.9375  -3.8123   0.3539
 QX1  H26  H  HCH2  0   0.237  -0.3254  -4.4715   1.8672
 QX1  H27  H  HCH2  0   0.219   1.7190  -3.1098   1.6998
 QX1  H28  H  HCH2  0   0.242   0.2918  -2.0814   1.5711
 QX1  H29  H  HCH3  0   0.231   0.4925  -7.1507  -0.3689
 QX1  H30  H  HCH3  0   0.232  -0.3639  -6.6986   1.1050
 QX1  H31  H  HCH3  0   0.190  -1.0167  -6.2314  -0.4723

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
 QX1  C26  O24  single    1.412  0.020  1.412
 QX1  C15  C14  aromatic  1.388  0.020  1.388
 QX1  C15  C16  aromatic  1.389  0.020  1.389
 QX1  C33  C32  single    1.521  0.020  1.521
 QX1  C33  C28  single    1.526  0.020  1.526
 QX1  C14  C13  aromatic  1.396  0.020  1.396
 QX1  C32  N31  single    1.450  0.020  1.450
 QX1  O24  C20  single    1.348  0.020  1.348
 QX1  N11  C28  single    1.447  0.020  1.447
 QX1  N11  C4   single    1.348  0.020  1.348
 QX1  C16  C17  aromatic  1.388  0.020  1.388
 QX1  C28  C29  single    1.522  0.020  1.522
 QX1  C20  C19  aromatic  1.382  0.020  1.382
 QX1  C20  C21  aromatic  1.410  0.020  1.410
 QX1  O25  C21  single    1.349  0.020  1.349
 QX1  O25  C27  single    1.412  0.020  1.412
 QX1  C4   N3   aromatic  1.324  0.020  1.324
 QX1  C4   C5   aromatic  1.429  0.020  1.429
 QX1  C19  C12  aromatic  1.406  0.020  1.406
 QX1  C13  C5   single    1.480  0.020  1.480
 QX1  C13  C18  aromatic  1.395  0.020  1.395
 QX1  N3   C2   aromatic  1.331  0.020  1.331
 QX1  C21  C22  aromatic  1.383  0.020  1.383
 QX1  C5   C6   aromatic  1.380  0.020  1.380
 QX1  N31  C34  single    1.444  0.020  1.444
 QX1  N31  C30  single    1.450  0.020  1.450
 QX1  C12  C9   single    1.458  0.020  1.458
 QX1  C12  C23  aromatic  1.390  0.020  1.390
 QX1  C2   C9   aromatic  1.399  0.020  1.399
 QX1  C2   N1   aromatic  1.373  0.020  1.373
 QX1  C22  C23  aromatic  1.394  0.020  1.394
 QX1  C9   C8   aromatic  1.409  0.020  1.409
 QX1  C6   N1   aromatic  1.363  0.020  1.363
 QX1  C6   N10  single    1.338  0.020  1.338
 QX1  C17  C18  aromatic  1.388  0.020  1.388
 QX1  N1   N7   aromatic  1.346  0.020  1.346
 QX1  C29  C30  single    1.521  0.020  1.521
 QX1  C8   N7   aromatic  1.318  0.020  1.318
 QX1  C14  H1   single    0.930  0.020  1.080
 QX1  C15  H2   single    0.930  0.020  1.080
 QX1  C16  H3   single    0.930  0.020  1.080
 QX1  C17  H4   single    0.930  0.020  1.080
 QX1  C18  H5   single    0.930  0.020  1.080
 QX1  C19  H6   single    0.930  0.020  1.080
 QX1  C22  H7   single    0.930  0.020  1.080
 QX1  C23  H8   single    0.930  0.020  1.080
 QX1  C26  H9   single    0.970  0.020  1.090
 QX1  C26  H10  single    0.970  0.020  1.090
 QX1  C26  H11  single    0.970  0.020  1.090
 QX1  C27  H12  single    0.970  0.020  1.090
 QX1  C27  H13  single    0.970  0.020  1.090
 QX1  C27  H14  single    0.970  0.020  1.090
 QX1  C28  H15  single    0.970  0.020  1.090
 QX1  C29  H16  single    0.970  0.020  1.090
 QX1  C29  H17  single    0.970  0.020  1.090
 QX1  C30  H18  single    0.970  0.020  1.090
 QX1  C30  H19  single    0.970  0.020  1.090
 QX1  C8   H20  single    0.930  0.020  1.080
 QX1  N10  H21  single    0.890  0.020  1.040
 QX1  N10  H22  single    0.890  0.020  1.040
 QX1  N11  H23  single    0.860  0.020  1.020
 QX1  C32  H25  single    0.970  0.020  1.090
 QX1  C32  H26  single    0.970  0.020  1.090
 QX1  C33  H27  single    0.970  0.020  1.090
 QX1  C33  H28  single    0.970  0.020  1.090
 QX1  C34  H29  single    0.970  0.020  1.090
 QX1  C34  H30  single    0.970  0.020  1.090
 QX1  C34  H31  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
 QX1  C9   C2   N3   132.52  3.000
 QX1  C9   C2   N1   105.42  3.000
 QX1  N3   C2   N1   122.06  3.000
 QX1  C9   C12  C23  122.31  3.000
 QX1  C23  C12  C19  117.84  3.000
 QX1  C9   C12  C19  119.86  3.000
 QX1  C5   C13  C18  120.81  3.000
 QX1  C18  C13  C14  118.72  3.000
 QX1  C5   C13  C14  120.47  3.000
 QX1  H1   C14  C15  119.85  3.000
 QX1  H1   C14  C13  119.49  3.000
 QX1  C15  C14  C13  120.66  3.000
 QX1  H2   C15  C16  120.13  3.000
 QX1  H2   C15  C14  119.76  3.000
 QX1  C16  C15  C14  120.11  3.000
 QX1  H3   C16  C17  120.11  3.000
 QX1  H3   C16  C15  120.13  3.000
 QX1  C17  C16  C15  119.76  3.000
 QX1  H4   C17  C18  119.80  3.000
 QX1  H4   C17  C16  120.09  3.000
 QX1  C18  C17  C16  120.11  3.000
 QX1  H5   C18  C17  119.79  3.000
 QX1  H5   C18  C13  119.57  3.000
 QX1  C17  C18  C13  120.65  3.000
 QX1  H6   C19  C20  119.34  3.000
 QX1  H6   C19  C12  118.97  3.000
 QX1  C20  C19  C12  121.70  3.000
 QX1  O24  C20  C21  115.46  3.000
 QX1  C21  C20  C19  119.80  3.000
 QX1  O24  C20  C19  124.74  3.000
 QX1  O25  C21  C22  125.45  3.000
 QX1  C22  C21  C20  118.68  3.000
 QX1  O25  C21  C20  115.87  3.000
 QX1  H7   C22  C23  118.34  3.000
 QX1  H7   C22  C21  120.52  3.000
 QX1  C23  C22  C21  121.15  3.000
 QX1  H8   C23  C22  118.87  3.000
 QX1  H8   C23  C12  120.29  3.000
 QX1  C22  C23  C12  120.84  3.000
 QX1  H11  C26  H10  108.73  3.000
 QX1  H11  C26  H9   108.73  3.000
 QX1  H10  C26  H9   108.69  3.000
 QX1  H11  C26  O24  106.49  3.000
 QX1  H10  C26  O24  112.02  3.000
 QX1  H9   C26  O24  112.06  3.000
 QX1  H14  C27  H13  108.74  3.000
 QX1  H14  C27  H12  108.64  3.000
 QX1  H13  C27  H12  108.69  3.000
 QX1  H14  C27  O25  112.01  3.000
 QX1  H13  C27  O25  106.55  3.000
 QX1  H12  C27  O25  112.10  3.000
 QX1  H15  C28  C33  108.19  3.000
 QX1  H15  C28  N11  107.38  3.000
 QX1  C33  C28  N11  113.18  3.000
 QX1  H15  C28  C29  108.41  3.000
 QX1  N11  C28  C29  110.07  3.000
 QX1  C33  C28  C29  109.46  3.000
 QX1  H17  C29  H16  107.43  3.000
 QX1  H17  C29  C30  109.43  3.000
 QX1  H16  C29  C30  109.50  3.000
 QX1  H17  C29  C28  109.83  3.000
 QX1  H16  C29  C28  110.35  3.000
 QX1  C30  C29  C28  110.25  3.000
 QX1  H19  C30  H18  106.44  3.000
 QX1  H19  C30  N31  108.67  3.000
 QX1  H18  C30  N31  111.50  3.000
 QX1  H19  C30  C29  109.50  3.000
 QX1  H18  C30  C29  109.00  3.000
 QX1  N31  C30  C29  111.57  3.000
 QX1  N7   N1   C6   124.34  3.000
 QX1  N7   N1   C2   113.49  3.000
 QX1  C6   N1   C2   122.17  3.000
 QX1  C4   N3   C2   117.49  3.000
 QX1  N11  C4   C5   119.32  3.000
 QX1  C5   C4   N3   123.25  3.000
 QX1  N11  C4   N3   117.42  3.000
 QX1  C6   C5   C4   118.00  3.000
 QX1  C6   C5   C13  120.11  3.000
 QX1  C4   C5   C13  121.88  3.000
 QX1  N10  C6   C5   126.07  3.000
 QX1  N10  C6   N1   116.91  3.000
 QX1  C5   C6   N1   117.02  3.000
 QX1  C8   N7   N1   103.74  3.000
 QX1  H20  C8   C9   127.52  3.000
 QX1  H20  C8   N7   118.70  3.000
 QX1  C9   C8   N7   113.78  3.000
 QX1  C8   C9   C12  128.30  3.000
 QX1  C8   C9   C2   103.57  3.000
 QX1  C12  C9   C2   128.13  3.000
 QX1  H22  N10  H21  117.21  3.000
 QX1  H22  N10  C6   119.23  3.000
 QX1  H21  N10  C6   119.19  3.000
 QX1  H23  N11  C4   117.78  3.000
 QX1  H23  N11  C28  117.49  3.000
 QX1  C4   N11  C28  123.47  3.000
 QX1  C26  O24  C20  118.32  3.000
 QX1  C27  O25  C21  117.92  3.000
 QX1  C34  N31  C32  111.59  3.000
 QX1  C34  N31  C30  111.36  3.000
 QX1  C32  N31  C30  111.47  3.000
 QX1  H26  C32  H25  106.37  3.000
 QX1  H26  C32  C33  109.79  3.000
 QX1  H25  C32  C33  109.18  3.000
 QX1  H26  C32  N31  108.70  3.000
 QX1  H25  C32  N31  111.45  3.000
 QX1  C33  C32  N31  111.23  3.000
 QX1  H28  C33  H27  107.59  3.000
 QX1  H28  C33  C32  109.59  3.000
 QX1  H27  C33  C32  109.61  3.000
 QX1  H28  C33  C28  110.24  3.000
 QX1  H27  C33  C28  109.52  3.000
 QX1  C32  C33  C28  110.25  3.000
 QX1  H31  C34  H30  107.62  3.000
 QX1  H31  C34  H29  107.63  3.000
 QX1  H30  C34  H29  107.82  3.000
 QX1  H31  C34  N31  113.36  3.000
 QX1  H30  C34  N31  110.12  3.000
 QX1  H29  C34  N31  110.11  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
 QX1  CONST_01  C5   C4   N3   C2     0.00   0.0  0
 QX1  CONST_02  C19  C12  C9   C2   180.00   0.0  0
 QX1  CONST_03  C23  C12  C9   C2     0.00   0.0  0
 QX1  CONST_04  N7   C8   C9   C2     0.00   0.0  0
 QX1  CONST_05  C5   C6   N1   C2     0.00   0.0  0
 QX1  CONST_06  C8   N7   N1   C2     0.00   0.0  0
 QX1  CONST_07  C21  C20  C19  C12    0.00   0.0  0
 QX1  CONST_08  N3   C2   C9   C12    0.00   0.0  0
 QX1  CONST_09  N1   C2   C9   C12  180.00   0.0  0
 QX1  CONST_10  N7   C8   C9   C12  180.00   0.0  0
 QX1  CONST_11  C21  C22  C23  C12    0.00   0.0  0
 QX1  CONST_12  C16  C15  C14  C13    0.00   0.0  0
 QX1  CONST_13  N3   C4   C5   C13  180.00   0.0  0
 QX1  CONST_14  N1   C6   C5   C13  180.00   0.0  0
 QX1  CONST_15  C16  C17  C18  C13    0.00   0.0  0
 QX1  CONST_16  C17  C16  C15  C14    0.00   0.0  0
 QX1  CONST_19  C17  C18  C13  C14    0.00   0.0  0
 QX1  CONST_20  C5   C13  C14  C15  180.00   0.0  0
 QX1  CONST_21  C18  C13  C14  C15    0.00   0.0  0
 QX1  CONST_22  C18  C17  C16  C15    0.00   0.0  0
 QX1  CONST_23  C5   C13  C18  C17  180.00   0.0  0
 QX1  CONST_26  C22  C21  C20  C19    0.00   0.0  0
 QX1  CONST_27  C8   C9   C12  C19    0.00   0.0  0
 QX1  CONST_28  C22  C23  C12  C19    0.00   0.0  0
 QX1  CONST_29  C9   C12  C19  C20  180.00   0.0  0
 QX1  CONST_30  C23  C12  C19  C20    0.00   0.0  0
 QX1  CONST_31  C23  C22  C21  C20    0.00   0.0  0
 QX1  CONST_32  C9   C12  C23  C22  180.00   0.0  0
 QX1  CONST_33  C8   C9   C12  C23  180.00   0.0  0
 QX1  CONST_34  C4   N3   C2   N1     0.00   0.0  0
 QX1  CONST_35  C8   C9   C2   N1     0.00   0.0  0
 QX1  CONST_36  C4   C5   C6   N1     0.00   0.0  0
 QX1  CONST_37  C9   C8   N7   N1     0.00   0.0  0
 QX1  CONST_38  C6   C5   C4   N3     0.00   0.0  0
 QX1  CONST_39  C8   C9   C2   N3   180.00   0.0  0
 QX1  CONST_40  C6   N1   C2   N3     0.00   0.0  0
 QX1  CONST_41  N7   N1   C2   N3   180.00   0.0  0
 QX1  CONST_42  C9   C2   N3   C4   180.00   0.0  0
 QX1  CONST_43  N7   N1   C6   C5   180.00   0.0  0
 QX1  CONST_44  C9   C2   N1   C6   180.00   0.0  0
 QX1  CONST_45  C8   N7   N1   C6   180.00   0.0  0
 QX1  CONST_46  C9   C2   N1   N7     0.00   0.0  0
 QX1  CONST_47  N11  C4   N3   C2   180.00   0.0  0
 QX1  CONST_48  N10  C6   N1   C2   180.00   0.0  0
 QX1  CONST_49  O24  C20  C19  C12  180.00   0.0  0
 QX1  CONST_50  N11  C4   C5   C13    0.00   0.0  0
 QX1  CONST_51  N10  C6   C5   C13    0.00   0.0  0
 QX1  CONST_52  O25  C21  C20  C19  180.00   0.0  0
 QX1  CONST_53  O24  C20  C21  C22  180.00   0.0  0
 QX1  CONST_54  O25  C21  C22  C23  180.00   0.0  0
 QX1  CONST_55  N10  C6   C5   C4   180.00   0.0  0
 QX1  CONST_56  N11  C4   C5   C6   180.00   0.0  0
 QX1  CONST_57  N10  C6   N1   N7     0.00   0.0  0
 QX1  CONST_58  N3   C4   N11  C28    0.00   0.0  0
 QX1  CONST_59  C5   C4   N11  C28  180.00   0.0  0
 QX1  CONST_60  H20  C8   C9   C2   180.00   0.0  0
 QX1  CONST_61  H7   C22  C23  C12  180.00   0.0  0
 QX1  CONST_62  H2   C15  C14  C13  180.00   0.0  0
 QX1  CONST_63  H4   C17  C18  C13  180.00   0.0  0
 QX1  CONST_64  H3   C16  C15  C14  180.00   0.0  0
 QX1  CONST_65  H5   C18  C13  C14  180.00   0.0  0
 QX1  CONST_66  H1   C14  C15  C16  180.00   0.0  0
 QX1  CONST_67  H8   C23  C12  C19  180.00   0.0  0
 QX1  CONST_68  H6   C19  C20  C21  180.00   0.0  0
 QX1  CONST_69  H21  N10  C6   N1   180.00   0.0  0
 QX1  CONST_70  H22  N10  C6   N1     0.00   0.0  0
 QX1  CONST_71  H23  N11  C4   N3   180.00   0.0  0
 QX1  Var_01    N31  C32  C33  C28   57.19  30.0  1
 QX1  Var_02    N31  C30  C29  C28  -56.72  30.0  1
 QX1  Var_03    C32  N31  C30  C29   58.75  30.0  1
 QX1  Var_04    C33  C32  N31  C30  -58.92  30.0  1
 QX1  Var_05    H29  C34  N31  C30   58.01  30.0  3
 QX1  Var_06    H9   C26  O24  C20  -61.31  30.0  3
 QX1  Var_07    H12  C27  O25  C21   62.16  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
 QX1  chir_01  C28  C33  N11  C29  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
 QX1  plan-1  C13  0.020
 QX1  plan-1  C14  0.020
 QX1  plan-1  C15  0.020
 QX1  plan-1  C16  0.020
 QX1  plan-1  C17  0.020
 QX1  plan-1  C18  0.020
 QX1  plan-1  C5   0.020
 QX1  plan-1  H1   0.020
 QX1  plan-1  H2   0.020
 QX1  plan-1  H3   0.020
 QX1  plan-1  H4   0.020
 QX1  plan-1  H5   0.020
 QX1  plan-2  C12  0.020
 QX1  plan-2  C19  0.020
 QX1  plan-2  C20  0.020
 QX1  plan-2  C21  0.020
 QX1  plan-2  C22  0.020
 QX1  plan-2  C23  0.020
 QX1  plan-2  C9   0.020
 QX1  plan-2  O24  0.020
 QX1  plan-2  O25  0.020
 QX1  plan-2  H6   0.020
 QX1  plan-2  H7   0.020
 QX1  plan-2  H8   0.020
 QX1  plan-3  C2   0.020
 QX1  plan-3  C12  0.020
 QX1  plan-3  C13  0.020
 QX1  plan-3  N1   0.020
 QX1  plan-3  N3   0.020
 QX1  plan-3  C4   0.020
 QX1  plan-3  C5   0.020
 QX1  plan-3  C6   0.020
 QX1  plan-3  N7   0.020
 QX1  plan-3  C8   0.020
 QX1  plan-3  C9   0.020
 QX1  plan-3  N10  0.020
 QX1  plan-3  N11  0.020
 QX1  plan-3  H20  0.020
 QX1  plan-4  C6   0.020
 QX1  plan-4  N10  0.020
 QX1  plan-4  H21  0.020
 QX1  plan-4  H22  0.020
 QX1  plan-5  C28  0.020
 QX1  plan-5  C4   0.020
 QX1  plan-5  N11  0.020
 QX1  plan-5  H23  0.020

