# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Thu Apr 30 13:14:04 2020
#   Inital geometry file: a 153 line input string
#   Ligand name: 3-{[(3S)-3-({6-amino-8-[(6-iodo-2H-1,3-benzodioxol-5-yl)sulfanyl]-9H-purin-9-yl}methyl)piperidin-1-yl]methyl}benzene-1-sulfonyl fluoride
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: Nc1ncnc2n(C[C@H]3CCCN(C3)Cc4cccc(c4)[S](F)(=O)=O)c(Sc5cc6OCOc6cc5I)nc12
#
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
 Q2A  Q2A  '3-{[(3S)-3-({6-amino-8-[(6-iodo-2H-1,3-benzodioxol-5-yl)sulfanyl]-9H-purin-9-yl}methyl)piperidin-1-yl]methyl}benzene-1-sulfonyl fluoride'  ligand  63  39  .  2021-08-20  2021-08-20  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as OK
;

data_comp_Q2A
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
 Q2A  C12   C  CH2   0  -0.314   0.0430   2.0744  -0.7092
 Q2A  C13   C  CH1   0  -0.276  -1.3192   1.8479  -0.0611
 Q2A  C14   C  CH2   0  -0.429  -1.5814   2.7968   1.1032
 Q2A  C15   C  CH2   0  -0.437  -2.9962   2.5977   1.6295
 Q2A  C17   C  CH2   0  -0.251  -2.4033   2.0006  -1.1229
 Q2A  C19   C  CR6   0   0.091  -6.0114   1.0981  -1.1014
 Q2A  C20   C  CR16  0  -0.280  -7.2653   1.5662  -1.4774
 Q2A  N1    N  N     0  -0.455   1.7010   4.2810   0.5958
 Q2A  C5    C  CR6   0  -0.123   2.5037  -1.7388   0.3706
 Q2A  C6    C  CR16  0  -0.301   2.5732  -2.6573   1.4309
 Q2A  C7    C  CR56  0   0.312   3.6776  -3.4643   1.4956
 Q2A  C9    C  CR16  0  -0.315   4.6597  -2.4837  -0.4810
 Q2A  O2    O  OS    0  -0.604  -8.1409  -2.9792   0.8552
 Q2A  O1    O  O     0  -0.475   5.6557  -4.2754   0.8539
 Q2A  C21   C  CR16  0  -0.229  -8.4270   0.9052  -1.0976
 Q2A  O3    O  OS    0  -0.603  -5.6548  -2.6822   1.0203
 Q2A  C11   C  CH2   0   0.070   5.2857  -4.8802   2.0903
 Q2A  C10   C  CR6   0  -0.196   3.5281  -1.6647  -0.5681
 Q2A  C8    C  CR56  0   0.319   4.6982  -3.3760   0.5617
 Q2A  C1    C  CR56  0   0.487   1.8576   2.9735   0.7815
 Q2A  C23   C  CR6   0  -0.230  -7.0991  -0.6942   0.0541
 Q2A  C3    C  CR6   0   0.444   3.6873   3.2195   2.2714
 Q2A  C24   C  CR16  0  -0.258  -5.9306  -0.0459  -0.3157
 Q2A  C4    C  CR5   0   0.276   1.6849   0.8013   0.7323
 Q2A  C16   C  CH2   0  -0.281  -4.0139   2.7152   0.5089
 Q2A  N     N  N     0  -0.472   3.5426   4.5373   2.0945
 Q2A  C     C  CR16  0   0.037   2.5827   4.9821   1.2872
 Q2A  O     O  O     0  -0.478   3.9725  -4.4237   2.3963
 Q2A  C2    C  CR56  0   0.006   2.8052   2.3632   1.5880
 Q2A  C22   C  CR16  0  -0.235  -8.3574  -0.2417  -0.3269
 Q2A  F     F  F     0  -0.418  -7.1635  -1.4909   2.4901
 Q2A  I     I  I     0   0.099   3.4546  -0.2976  -2.1581
 Q2A  N2    N  NR5   0  -0.516   1.1436   1.9514   0.2248
 Q2A  N3    N  N     0  -0.423   2.6747   1.0007   1.5513
 Q2A  N5    N  NT    0  -0.421  -3.7203   1.7747  -0.5605
 Q2A  S     S  S2    0   0.079   1.0396  -0.7583   0.2594
 Q2A  H121  H  HCH2  0   0.276   0.2067   1.3678  -1.5261
 Q2A  H122  H  HCH2  0   0.276   0.0974   3.0788  -1.1311
 Q2A  H13   H  HCH1  0   0.237  -1.3750   0.8173   0.3117
 Q2A  H142  H  HCH2  0   0.241  -0.8567   2.6360   1.9049
 Q2A  H141  H  HCH2  0   0.218  -1.4502   3.8309   0.7638
 Q2A  H151  H  HCH2  0   0.222  -3.0812   1.6083   2.0883
 Q2A  H152  H  HCH2  0   0.236  -3.2222   3.3322   2.4048
 Q2A  H172  H  HCH2  0   0.192  -2.3222   3.0034  -1.5812
 Q2A  H171  H  HCH2  0   0.243  -2.2377   1.2727  -1.9215
 Q2A  H182  H  HCH2  0   0.265  -4.3805   1.2261  -2.4442
 Q2A  H181  H  HCH2  0   0.225  -4.9928   2.7897  -1.9323
 Q2A  H20   H  HCR6  0   0.271  -7.3391   2.4635  -2.0799
 Q2A  H6    H  HCR6  0   0.299   1.7814  -2.7147   2.1647
 Q2A  H9    H  HCR6  0   0.302   5.4648  -2.4287  -1.1999
 Q2A  H21   H  HCR6  0   0.280  -9.3919   1.2871  -1.4012
 Q2A  H112  H  HCH2  0   0.253   5.2847  -5.9650   1.9830
 Q2A  H111  H  HCH2  0   0.246   5.9794  -4.5687   2.8757
 Q2A  H24   H  HCR6  0   0.284  -4.9578  -0.4059  -0.0075
 Q2A  H161  H  HCH2  0   0.240  -5.0151   2.5120   0.8952
 Q2A  H162  H  HCH2  0   0.195  -4.0248   3.7514   0.1261
 Q2A  H     H  HCR6  0   0.251   2.5214   6.0605   1.1865
 Q2A  H22   H  HCR6  0   0.293  -9.2598  -0.7614  -0.0362
 Q2A  HN41  H  HNH2  0   0.402   5.3033   3.4105   3.4910
 Q2A  HN42  H  HNH2  0   0.410   4.8351   1.7857   3.1615
 Q2A  C18   C  CH2   0  -0.314  -4.7504   1.7763  -1.5731
 Q2A  N4    N  NH2   0  -0.817   4.6399   2.7690   3.0920
 Q2A  S1    S  S     0   1.573  -6.9868  -2.1398   1.0356

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
 Q2A  I    C10   single    2.098  0.020  2.098
 Q2A  S    C5    single    1.766  0.020  1.766
 Q2A  S    C4    single    1.753  0.020  1.753
 Q2A  C5   C10   aromatic  1.391  0.020  1.391
 Q2A  C5   C6    aromatic  1.405  0.020  1.405
 Q2A  C10  C9    aromatic  1.400  0.020  1.400
 Q2A  N3   C4    aromatic  1.300  0.020  1.300
 Q2A  N3   C2    aromatic  1.369  0.020  1.369
 Q2A  C4   N2    aromatic  1.369  0.020  1.369
 Q2A  C15  C14   single    1.523  0.020  1.523
 Q2A  C15  C16   single    1.518  0.020  1.518
 Q2A  C6   C7    aromatic  1.369  0.020  1.369
 Q2A  C14  C13   single    1.525  0.020  1.525
 Q2A  C9   C8    aromatic  1.373  0.020  1.373
 Q2A  N4   C3    single    1.336  0.020  1.336
 Q2A  C8   C7    aromatic  1.386  0.020  1.386
 Q2A  C8   O1    single    1.346  0.020  1.346
 Q2A  C7   O     single    1.349  0.020  1.349
 Q2A  C2   C3    aromatic  1.407  0.020  1.407
 Q2A  C2   C1    aromatic  1.386  0.020  1.386
 Q2A  C16  N5    single    1.454  0.020  1.454
 Q2A  C3   N     aromatic  1.337  0.020  1.337
 Q2A  N2   C1    aromatic  1.365  0.020  1.365
 Q2A  N2   C12   single    1.449  0.020  1.449
 Q2A  O    C11   single    1.424  0.020  1.424
 Q2A  O1   C11   single    1.425  0.020  1.425
 Q2A  C13  C12   single    1.525  0.020  1.525
 Q2A  C13  C17   single    1.525  0.020  1.525
 Q2A  C1   N1    aromatic  1.330  0.020  1.330
 Q2A  N    C     aromatic  1.331  0.020  1.331
 Q2A  N5   C17   single    1.450  0.020  1.450
 Q2A  N5   C18   single    1.444  0.020  1.444
 Q2A  N1   C     aromatic  1.322  0.020  1.322
 Q2A  C18  C19   single    1.507  0.020  1.507
 Q2A  C19  C20   aromatic  1.390  0.020  1.390
 Q2A  C19  C24   aromatic  1.390  0.020  1.390
 Q2A  C20  C21   aromatic  1.389  0.020  1.389
 Q2A  C24  C23   aromatic  1.386  0.020  1.386
 Q2A  C21  C22   aromatic  1.384  0.020  1.384
 Q2A  C23  C22   aromatic  1.390  0.020  1.390
 Q2A  C23  S1    single    1.751  0.020  1.751
 Q2A  O2   S1    double    1.438  0.020  1.438
 Q2A  S1   F     single    1.602  0.020  1.602
 Q2A  S1   O3    double    1.438  0.020  1.438
 Q2A  C12  H121  single    0.970  0.020  1.090
 Q2A  C12  H122  single    0.970  0.020  1.090
 Q2A  C13  H13   single    0.970  0.020  1.090
 Q2A  C14  H142  single    0.970  0.020  1.090
 Q2A  C14  H141  single    0.970  0.020  1.090
 Q2A  C15  H151  single    0.970  0.020  1.090
 Q2A  C15  H152  single    0.970  0.020  1.090
 Q2A  C17  H172  single    0.970  0.020  1.090
 Q2A  C17  H171  single    0.970  0.020  1.090
 Q2A  C18  H182  single    0.970  0.020  1.090
 Q2A  C18  H181  single    0.970  0.020  1.090
 Q2A  C20  H20   single    0.930  0.020  1.080
 Q2A  C6   H6    single    0.930  0.020  1.080
 Q2A  C9   H9    single    0.930  0.020  1.080
 Q2A  C21  H21   single    0.930  0.020  1.080
 Q2A  C11  H112  single    0.970  0.020  1.090
 Q2A  C11  H111  single    0.970  0.020  1.090
 Q2A  C24  H24   single    0.930  0.020  1.080
 Q2A  C16  H161  single    0.970  0.020  1.090
 Q2A  C16  H162  single    0.970  0.020  1.090
 Q2A  C    H     single    0.930  0.020  1.080
 Q2A  C22  H22   single    0.930  0.020  1.080
 Q2A  N4   HN41  single    0.860  0.020  1.020
 Q2A  N4   HN42  single    0.860  0.020  1.020

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
 Q2A  H122  C12  H121  107.39  3.000
 Q2A  H122  C12  N2    106.84  3.000
 Q2A  H121  C12  N2    108.26  3.000
 Q2A  H122  C12  C13   110.22  3.000
 Q2A  H121  C12  C13   110.83  3.000
 Q2A  N2    C12  C13   113.07  3.000
 Q2A  H13   C13  C17   107.12  3.000
 Q2A  H13   C13  C14   108.44  3.000
 Q2A  C17   C13  C14   110.31  3.000
 Q2A  H13   C13  C12   109.22  3.000
 Q2A  C17   C13  C12   108.91  3.000
 Q2A  C14   C13  C12   112.68  3.000
 Q2A  H141  C14  H142  106.66  3.000
 Q2A  H141  C14  C15   109.98  3.000
 Q2A  H142  C14  C15   110.09  3.000
 Q2A  H141  C14  C13   109.27  3.000
 Q2A  H142  C14  C13   110.77  3.000
 Q2A  C15   C14  C13   110.02  3.000
 Q2A  H152  C15  H151  107.13  3.000
 Q2A  H152  C15  C16   109.47  3.000
 Q2A  H151  C15  C16   109.12  3.000
 Q2A  H152  C15  C14   110.48  3.000
 Q2A  H151  C15  C14   109.60  3.000
 Q2A  C16   C15  C14   110.96  3.000
 Q2A  H171  C17  H172  106.85  3.000
 Q2A  H171  C17  N5    108.50  3.000
 Q2A  H172  C17  N5    111.64  3.000
 Q2A  H171  C17  C13   109.53  3.000
 Q2A  H172  C17  C13   109.11  3.000
 Q2A  N5    C17  C13   111.11  3.000
 Q2A  C24   C19  C20   118.84  3.000
 Q2A  C24   C19  C18   119.90  3.000
 Q2A  C20   C19  C18   121.22  3.000
 Q2A  H20   C20  C21   119.29  3.000
 Q2A  H20   C20  C19   119.38  3.000
 Q2A  C21   C20  C19   121.33  3.000
 Q2A  C     N1   C1    111.71  3.000
 Q2A  S     C5   C10   122.58  3.000
 Q2A  C10   C5   C6    120.51  3.000
 Q2A  S     C5   C6    116.85  3.000
 Q2A  H6    C6   C7    121.83  3.000
 Q2A  H6    C6   C5    120.72  3.000
 Q2A  C7    C6   C5    117.45  3.000
 Q2A  O     C7   C8    109.53  3.000
 Q2A  O     C7   C6    128.84  3.000
 Q2A  C8    C7   C6    121.63  3.000
 Q2A  H9    C9   C8    121.16  3.000
 Q2A  H9    C9   C10   122.08  3.000
 Q2A  C8    C9   C10   116.76  3.000
 Q2A  C8    O1   C11   106.69  3.000
 Q2A  H21   C21  C22   119.61  3.000
 Q2A  H21   C21  C20   120.09  3.000
 Q2A  C22   C21  C20   120.30  3.000
 Q2A  H111  C11  H112  110.79  3.000
 Q2A  H111  C11  O     109.85  3.000
 Q2A  H112  C11  O     109.85  3.000
 Q2A  H111  C11  O1    109.73  3.000
 Q2A  H112  C11  O1    109.70  3.000
 Q2A  O     C11  O1    106.85  3.000
 Q2A  I     C10  C9    117.18  3.000
 Q2A  C9    C10  C5    121.47  3.000
 Q2A  I     C10  C5    121.34  3.000
 Q2A  O1    C8   C9    128.26  3.000
 Q2A  O1    C8   C7    109.57  3.000
 Q2A  C9    C8   C7    122.17  3.000
 Q2A  N2    C1   C2    105.38  3.000
 Q2A  N2    C1   N1    128.13  3.000
 Q2A  C2    C1   N1    126.49  3.000
 Q2A  C22   C23  C24   122.51  3.000
 Q2A  C22   C23  S1    118.71  3.000
 Q2A  C24   C23  S1    118.78  3.000
 Q2A  N4    C3   C2    122.71  3.000
 Q2A  C2    C3   N     117.89  3.000
 Q2A  N4    C3   N     119.39  3.000
 Q2A  H24   C24  C23   121.74  3.000
 Q2A  H24   C24  C19   119.14  3.000
 Q2A  C23   C24  C19   119.12  3.000
 Q2A  S     C4   N3    125.92  3.000
 Q2A  N3    C4   N2    113.94  3.000
 Q2A  S     C4   N2    120.14  3.000
 Q2A  H162  C16  H161  106.74  3.000
 Q2A  H162  C16  N5    110.73  3.000
 Q2A  H161  C16  N5    108.96  3.000
 Q2A  H162  C16  C15   109.57  3.000
 Q2A  H161  C16  C15   109.81  3.000
 Q2A  N5    C16  C15   110.94  3.000
 Q2A  C     N    C3    119.18  3.000
 Q2A  H     C    N     115.43  3.000
 Q2A  H     C    N1    116.17  3.000
 Q2A  N     C    N1    128.40  3.000
 Q2A  C11   O    C7    106.64  3.000
 Q2A  N3    C2   C3    132.74  3.000
 Q2A  C3    C2   C1    116.32  3.000
 Q2A  N3    C2   C1    110.94  3.000
 Q2A  H22   C22  C23   121.69  3.000
 Q2A  H22   C22  C21   120.41  3.000
 Q2A  C23   C22  C21   117.90  3.000
 Q2A  C4    N2   C1    105.72  3.000
 Q2A  C1    N2   C12   126.63  3.000
 Q2A  C4    N2   C12   127.65  3.000
 Q2A  C2    N3   C4    104.01  3.000
 Q2A  C16   N5   C18   111.77  3.000
 Q2A  C18   N5   C17   112.07  3.000
 Q2A  C16   N5   C17   111.59  3.000
 Q2A  C4    S    C5     99.90  3.000
 Q2A  H181  C18  H182  106.09  3.000
 Q2A  H181  C18  N5    112.73  3.000
 Q2A  H182  C18  N5    108.44  3.000
 Q2A  H181  C18  C19   109.37  3.000
 Q2A  H182  C18  C19   107.79  3.000
 Q2A  N5    C18  C19   112.13  3.000
 Q2A  HN42  N4   HN41  117.94  3.000
 Q2A  HN42  N4   C3    120.75  3.000
 Q2A  HN41  N4   C3    119.95  3.000
 Q2A  F     S1   C23    99.63  3.000
 Q2A  F     S1   O3    105.34  3.000
 Q2A  C23   S1   O3    111.39  3.000
 Q2A  O3    S1   O2    121.44  3.000
 Q2A  F     S1   O2    105.17  3.000
 Q2A  C23   S1   O2    111.10  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
 Q2A  CONST_01  C22   C21  C20  C19     0.00   0.0  0
 Q2A  CONST_02  C22   C23  C24  C19     0.00   0.0  0
 Q2A  CONST_03  C23   C24  C19  C20     0.00   0.0  0
 Q2A  CONST_04  C23   C22  C21  C20     0.00   0.0  0
 Q2A  CONST_05  N3    C2   C1   N1    180.00   0.0  0
 Q2A  CONST_06  C3    C2   C1   N1      0.00   0.0  0
 Q2A  CONST_07  C4    N2   C1   N1    180.00   0.0  0
 Q2A  CONST_08  C3    N    C    N1      0.00   0.0  0
 Q2A  CONST_09  C8    C9   C10  C5      0.00   0.0  0
 Q2A  CONST_10  C8    C7   C6   C5      0.00   0.0  0
 Q2A  CONST_11  C9    C10  C5   C6      0.00   0.0  0
 Q2A  CONST_12  C9    C8   C7   C6      0.00   0.0  0
 Q2A  CONST_13  C10   C5   C6   C7      0.00   0.0  0
 Q2A  CONST_14  C10   C9   C8   C7      0.00   0.0  0
 Q2A  CONST_15  C24   C19  C20  C21     0.00   0.0  0
 Q2A  CONST_16  C24   C23  C22  C21     0.00   0.0  0
 Q2A  CONST_17  C4    N3   C2   C1      0.00   0.0  0
 Q2A  CONST_18  N     C3   C2   C1      0.00   0.0  0
 Q2A  CONST_19  N3    C4   N2   C1      0.00   0.0  0
 Q2A  CONST_20  N     C    N1   C1      0.00   0.0  0
 Q2A  CONST_21  C4    N3   C2   C3    180.00   0.0  0
 Q2A  CONST_22  N2    C1   C2   C3    180.00   0.0  0
 Q2A  CONST_23  C2    C1   N2   C4      0.00   0.0  0
 Q2A  CONST_24  N3    C2   C3   N     180.00   0.0  0
 Q2A  CONST_25  C2    C3   N    C       0.00   0.0  0
 Q2A  CONST_26  C2    C1   N1   C       0.00   0.0  0
 Q2A  CONST_27  N2    C1   N1   C     180.00   0.0  0
 Q2A  CONST_28  N2    C4   N3   C2      0.00   0.0  0
 Q2A  CONST_29  N3    C2   C1   N2      0.00   0.0  0
 Q2A  CONST_30  N3    C4   N2   C12   180.00   0.0  0
 Q2A  CONST_31  C2    C1   N2   C12   180.00   0.0  0
 Q2A  CONST_32  N1    C1   N2   C12     0.00   0.0  0
 Q2A  CONST_33  C21   C20  C19  C18   180.00   0.0  0
 Q2A  CONST_34  C23   C24  C19  C18   180.00   0.0  0
 Q2A  CONST_35  S1    C23  C24  C19   180.00   0.0  0
 Q2A  CONST_36  I     C10  C5   C6    180.00   0.0  0
 Q2A  CONST_37  S     C5   C6   C7    180.00   0.0  0
 Q2A  CONST_38  S     C5   C10  C9    180.00   0.0  0
 Q2A  CONST_39  C21   C22  C23  S1    180.00   0.0  0
 Q2A  CONST_40  I     C10  C9   C8    180.00   0.0  0
 Q2A  CONST_41  N4    C3   C2   C1    180.00   0.0  0
 Q2A  CONST_42  S     C4   N2   C1    180.00   0.0  0
 Q2A  CONST_43  N4    C3   N    C     180.00   0.0  0
 Q2A  CONST_44  S     C4   N3   C2    180.00   0.0  0
 Q2A  CONST_45  N4    C3   C2   N3      0.00   0.0  0
 Q2A  CONST_46  H21   C21  C20  C19   180.00   0.0  0
 Q2A  CONST_47  H24   C24  C19  C20   180.00   0.0  0
 Q2A  CONST_48  H22   C22  C21  C20   180.00   0.0  0
 Q2A  CONST_49  H9    C9   C10  C5    180.00   0.0  0
 Q2A  CONST_50  H6    C6   C5   C10   180.00   0.0  0
 Q2A  CONST_51  H     C    N1   C1    180.00   0.0  0
 Q2A  CONST_52  H20   C20  C19  C24   180.00   0.0  0
 Q2A  CONST_53  HN41  N4   C3   N       0.00   0.0  0
 Q2A  CONST_54  HN42  N4   C3   N     180.00   0.0  0
 Q2A  Var_01    C16   C15  C14  C13   -53.45  30.0  1
 Q2A  Var_02    C16   N5   C17  C13    59.81  30.0  1
 Q2A  Var_03    N5    C16  C15  C14    56.21  30.0  1
 Q2A  Var_04    C17   N5   C16  C15   -59.40  30.0  1
 Q2A  Var_05    O1    C11  O    C7     -8.26  30.0  1
 Q2A  Var_06    C8    C7   O    C11     5.23  30.0  1
 Q2A  Var_07    O     C11  O1   C8      8.25  30.0  1
 Q2A  Var_08    C4    N2   C12  C13    76.63  30.0  2
 Q2A  Var_09    C19   C18  N5   C17   160.62  30.0  3
 Q2A  Var_10    N5    C18  C19  C20   143.63  30.0  2
 Q2A  Var_11    N3    C4   S    C5    -30.60  30.0  2
 Q2A  Var_12    C24   C23  S1   O2   -155.19  30.0  2

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
 Q2A  chir_01  C13  C14  C12  C17  positiv

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
 Q2A  plan-1  C19   0.020
 Q2A  plan-1  C20   0.020
 Q2A  plan-1  C21   0.020
 Q2A  plan-1  C23   0.020
 Q2A  plan-1  C24   0.020
 Q2A  plan-1  C22   0.020
 Q2A  plan-1  H20   0.020
 Q2A  plan-1  H21   0.020
 Q2A  plan-1  H24   0.020
 Q2A  plan-1  H22   0.020
 Q2A  plan-1  C18   0.020
 Q2A  plan-1  S1    0.020
 Q2A  plan-2  C5    0.020
 Q2A  plan-2  C6    0.020
 Q2A  plan-2  C7    0.020
 Q2A  plan-2  C9    0.020
 Q2A  plan-2  O1    0.020
 Q2A  plan-2  C10   0.020
 Q2A  plan-2  C8    0.020
 Q2A  plan-2  O     0.020
 Q2A  plan-2  I     0.020
 Q2A  plan-2  S     0.020
 Q2A  plan-2  H6    0.020
 Q2A  plan-2  H9    0.020
 Q2A  plan-3  C12   0.020
 Q2A  plan-3  N1    0.020
 Q2A  plan-3  C1    0.020
 Q2A  plan-3  C3    0.020
 Q2A  plan-3  C4    0.020
 Q2A  plan-3  N     0.020
 Q2A  plan-3  C     0.020
 Q2A  plan-3  C2    0.020
 Q2A  plan-3  N2    0.020
 Q2A  plan-3  N3    0.020
 Q2A  plan-3  S     0.020
 Q2A  plan-3  H     0.020
 Q2A  plan-3  N4    0.020
 Q2A  plan-4  C3    0.020
 Q2A  plan-4  HN41  0.020
 Q2A  plan-4  HN42  0.020
 Q2A  plan-4  N4    0.020

