# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Thu Apr 30 12:35:16 2020
#   Inital geometry file: a 153 line input string
#   Ligand name: 3-{[(3R)-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
 Q2D  Q2D  '3-{[(3R)-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_Q2D
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
 Q2D  C1    C  CR56  0   0.485    1.3929  -2.4287  -0.9566
 Q2D  C2    C  CR56  0   0.009    2.4913  -2.0915  -1.7300
 Q2D  C3    C  CR6   0   0.446    3.0149  -3.1097  -2.5468
 Q2D  C4    C  CR5   0   0.276    1.9851  -0.3529  -0.6564
 Q2D  C7    C  CR56  0   0.312    5.2712   3.0484  -1.2209
 Q2D  C9    C  CR16  0  -0.315    5.9576   1.5975   0.5828
 Q2D  C10   C  CR6   0  -0.196    4.6201   1.2004   0.6968
 Q2D  C11   C  CH2   0   0.068    7.2364   3.8588  -1.8601
 Q2D  C13   C  CH1   0  -0.264   -1.3659  -0.9740  -0.0068
 Q2D  C14   C  CH2   0  -0.445   -1.4041   0.2632  -0.8963
 Q2D  N     N  N     0  -0.472    2.4185  -4.3069  -2.5134
 Q2D  C     C  CR16  0   0.036    1.3678  -4.4870  -1.7174
 Q2D  O     O  O     0  -0.478    5.8298   3.9455  -2.0597
 Q2D  C15   C  CH2   0  -0.436   -2.8042   0.4603  -1.4605
 Q2D  C16   C  CH2   0  -0.279   -3.8395   0.4810  -0.3511
 Q2D  C17   C  CH2   0  -0.255   -2.4597  -0.8966   1.0527
 Q2D  C19   C  CR6   0   0.103   -6.1732  -0.9839   0.8223
 Q2D  C20   C  CR16  0  -0.250   -6.3563  -1.9791  -0.1363
 Q2D  C21   C  CR16  0  -0.228   -7.6017  -2.2176  -0.6960
 Q2D  C22   C  CR16  0  -0.236   -8.6984  -1.4599  -0.3145
 Q2D  C23   C  CR6   0  -0.232   -8.5050  -0.4668   0.6347
 Q2D  C24   C  CR16  0  -0.288   -7.2625  -0.2171   1.2067
 Q2D  C5    C  CR6   0  -0.123    3.6366   1.7097  -0.1453
 Q2D  C6    C  CR16  0  -0.302    3.9623   2.6565  -1.1303
 Q2D  C8    C  CR56  0   0.319    6.2466   2.5270  -0.3853
 Q2D  F     F  F     0  -0.418   -9.7391   1.6747  -0.0160
 Q2D  N1    N  N     0  -0.458    0.7887  -3.6131  -0.9115
 Q2D  N2    N  NR5   0  -0.516    1.0783  -1.2986  -0.2572
 Q2D  N3    N  N     0  -0.424    2.8428  -0.7829  -1.5336
 Q2D  N4    N  NH2   0  -0.818    4.0713  -2.9271  -3.3410
 Q2D  N5    N  NT    0  -0.417   -3.7692  -0.7302   0.4504
 Q2D  O1    O  O     0  -0.475    7.4364   3.0832  -0.6811
 Q2D  O2    O  OS    0  -0.603  -11.1134  -0.1313   0.8292
 Q2D  O3    O  OS    0  -0.603   -9.6271   1.1973   2.3517
 Q2D  S     S  S2    0   0.083    1.9329   1.2710   0.0028
 Q2D  S1    S  S     0   1.573   -9.8658   0.5309   1.0997
 Q2D  H9    H  HCR6  0   0.302    6.7298   1.2034   1.2284
 Q2D  H111  H  HCH2  0   0.244    7.7035   3.3595  -2.7138
 Q2D  H112  H  HCH2  0   0.254    7.6519   4.8558  -1.7193
 Q2D  H121  H  HCH2  0   0.270    0.2004  -0.3430   1.3564
 Q2D  H122  H  HCH2  0   0.281   -0.0338  -2.0795   1.2891
 Q2D  H13   H  HCH1  0   0.244   -1.5654  -1.8550  -0.6273
 Q2D  H142  H  HCH2  0   0.216   -1.1205   1.1463  -0.3114
 Q2D  H141  H  HCH2  0   0.244   -0.6831   0.1800  -1.7134
 Q2D  H     H  HCR6  0   0.251    0.9338  -5.4811  -1.7360
 Q2D  H151  H  HCH2  0   0.237   -2.8593   1.3924  -2.0264
 Q2D  H152  H  HCH2  0   0.222   -3.0368  -0.3504  -2.1568
 Q2D  H162  H  HCH2  0   0.192   -3.6922   1.3777   0.2774
 Q2D  H161  H  HCH2  0   0.243   -4.8393   0.5631  -0.7831
 Q2D  H172  H  HCH2  0   0.243   -2.4636  -1.8188   1.6411
 Q2D  H171  H  HCH2  0   0.191   -2.2304  -0.0744   1.7554
 Q2D  H181  H  HCH2  0   0.223   -4.8385   0.1346   2.0727
 Q2D  H182  H  HCH2  0   0.264   -4.6188  -1.6071   2.1227
 Q2D  H20   H  HCR6  0   0.268   -5.5046  -2.5696  -0.4489
 Q2D  H21   H  HCR6  0   0.279   -7.7233  -2.9988  -1.4336
 Q2D  H22   H  HCR6  0   0.294   -9.6702  -1.6458  -0.7503
 Q2D  H24   H  HCR6  0   0.289   -7.1364   0.5640   1.9456
 Q2D  H6    H  HCR6  0   0.299    3.2020   3.0528  -1.7887
 Q2D  HN42  H  HNH2  0   0.411    4.5219  -2.0319  -3.4110
 Q2D  HN41  H  HNH2  0   0.403    4.3915  -3.6706  -3.9367
 Q2D  C12   C  CH2   0  -0.319   -0.0190  -1.1733   0.6815
 Q2D  C18   C  CH2   0  -0.325   -4.8183  -0.7713   1.4451
 Q2D  I     I  I     0   0.098    4.1669  -0.2220   2.1702

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
 Q2D  O2   S1    double    1.438  0.020  1.438
 Q2D  F    S1    single    1.603  0.020  1.603
 Q2D  S1   O3    double    1.438  0.020  1.438
 Q2D  S1   C23   single    1.750  0.020  1.750
 Q2D  I    C10   single    2.098  0.020  2.098
 Q2D  S    C5    single    1.766  0.020  1.766
 Q2D  S    C4    single    1.753  0.020  1.753
 Q2D  C10  C5    aromatic  1.391  0.020  1.391
 Q2D  C10  C9    aromatic  1.400  0.020  1.400
 Q2D  C5   C6    aromatic  1.405  0.020  1.405
 Q2D  N3   C4    aromatic  1.300  0.020  1.300
 Q2D  N3   C2    aromatic  1.369  0.020  1.369
 Q2D  C23  C24   aromatic  1.390  0.020  1.390
 Q2D  C23  C22   aromatic  1.387  0.020  1.387
 Q2D  C4   N2    aromatic  1.370  0.020  1.370
 Q2D  C9   C8    aromatic  1.373  0.020  1.373
 Q2D  C6   C7    aromatic  1.369  0.020  1.369
 Q2D  N4   C3    single    1.334  0.020  1.334
 Q2D  C24  C19   aromatic  1.386  0.020  1.386
 Q2D  C22  C21   aromatic  1.387  0.020  1.387
 Q2D  C8   C7    aromatic  1.386  0.020  1.386
 Q2D  C8   O1    single    1.346  0.020  1.346
 Q2D  C7   O     single    1.349  0.020  1.349
 Q2D  C2   C3    aromatic  1.406  0.020  1.406
 Q2D  C2   C1    aromatic  1.385  0.020  1.385
 Q2D  C3   N     aromatic  1.338  0.020  1.338
 Q2D  N2   C1    aromatic  1.366  0.020  1.366
 Q2D  N2   C12   single    1.449  0.020  1.449
 Q2D  O1   C11   single    1.425  0.020  1.425
 Q2D  C13  C17   single    1.525  0.020  1.525
 Q2D  C13  C14   single    1.524  0.020  1.524
 Q2D  C13  C12   single    1.526  0.020  1.526
 Q2D  N5   C17   single    1.451  0.020  1.451
 Q2D  N5   C16   single    1.454  0.020  1.454
 Q2D  N5   C18   single    1.446  0.020  1.446
 Q2D  O    C11   single    1.423  0.020  1.423
 Q2D  C15  C14   single    1.522  0.020  1.522
 Q2D  C15  C16   single    1.518  0.020  1.518
 Q2D  C19  C18   single    1.506  0.020  1.506
 Q2D  C19  C20   aromatic  1.394  0.020  1.394
 Q2D  C1   N1    aromatic  1.330  0.020  1.330
 Q2D  C21  C20   aromatic  1.386  0.020  1.386
 Q2D  N    C     aromatic  1.330  0.020  1.330
 Q2D  N1   C     aromatic  1.322  0.020  1.322
 Q2D  C9   H9    single    0.930  0.020  1.080
 Q2D  C11  H111  single    0.970  0.020  1.090
 Q2D  C11  H112  single    0.970  0.020  1.090
 Q2D  C12  H121  single    0.970  0.020  1.090
 Q2D  C12  H122  single    0.970  0.020  1.090
 Q2D  C13  H13   single    0.970  0.020  1.090
 Q2D  C14  H142  single    0.970  0.020  1.090
 Q2D  C14  H141  single    0.970  0.020  1.090
 Q2D  C    H     single    0.930  0.020  1.080
 Q2D  C15  H151  single    0.970  0.020  1.090
 Q2D  C15  H152  single    0.970  0.020  1.090
 Q2D  C16  H162  single    0.970  0.020  1.090
 Q2D  C16  H161  single    0.970  0.020  1.090
 Q2D  C17  H172  single    0.970  0.020  1.090
 Q2D  C17  H171  single    0.970  0.020  1.090
 Q2D  C18  H181  single    0.970  0.020  1.090
 Q2D  C18  H182  single    0.970  0.020  1.090
 Q2D  C20  H20   single    0.930  0.020  1.080
 Q2D  C21  H21   single    0.930  0.020  1.080
 Q2D  C22  H22   single    0.930  0.020  1.080
 Q2D  C24  H24   single    0.930  0.020  1.080
 Q2D  C6   H6    single    0.930  0.020  1.080
 Q2D  N4   HN42  single    0.860  0.020  1.020
 Q2D  N4   HN41  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
 Q2D  N2    C1   N1    127.93  3.000
 Q2D  N1    C1   C2    126.58  3.000
 Q2D  N2    C1   C2    105.49  3.000
 Q2D  N3    C2   C3    132.82  3.000
 Q2D  C3    C2   C1    116.31  3.000
 Q2D  N3    C2   C1    110.87  3.000
 Q2D  N4    C3   N     119.36  3.000
 Q2D  N     C3   C2    117.86  3.000
 Q2D  N4    C3   C2    122.78  3.000
 Q2D  S     C4   N3    125.43  3.000
 Q2D  N3    C4   N2    113.89  3.000
 Q2D  S     C4   N2    120.68  3.000
 Q2D  C8    C7   C6    121.67  3.000
 Q2D  C8    C7   O     109.48  3.000
 Q2D  C6    C7   O     128.85  3.000
 Q2D  H9    C9   C8    121.18  3.000
 Q2D  H9    C9   C10   122.04  3.000
 Q2D  C8    C9   C10   116.78  3.000
 Q2D  I     C10  C5    121.38  3.000
 Q2D  C5    C10  C9    121.49  3.000
 Q2D  I     C10  C9    117.13  3.000
 Q2D  H112  C11  H111  110.84  3.000
 Q2D  H112  C11  O1    109.73  3.000
 Q2D  H111  C11  O1    109.71  3.000
 Q2D  H112  C11  O     109.84  3.000
 Q2D  H111  C11  O     109.90  3.000
 Q2D  O1    C11  O     106.73  3.000
 Q2D  H13   C13  C17   107.68  3.000
 Q2D  H13   C13  C14   108.51  3.000
 Q2D  C17   C13  C14   110.26  3.000
 Q2D  H13   C13  C12   108.13  3.000
 Q2D  C14   C13  C12   113.04  3.000
 Q2D  C17   C13  C12   109.05  3.000
 Q2D  H141  C14  H142  106.83  3.000
 Q2D  H141  C14  C15   109.85  3.000
 Q2D  H142  C14  C15   109.34  3.000
 Q2D  H141  C14  C13   110.98  3.000
 Q2D  H142  C14  C13   109.63  3.000
 Q2D  C15   C14  C13   110.15  3.000
 Q2D  C     N    C3    119.22  3.000
 Q2D  H     C    N1    116.16  3.000
 Q2D  H     C    N     115.45  3.000
 Q2D  N1    C    N     128.39  3.000
 Q2D  C11   O    C7    106.35  3.000
 Q2D  H152  C15  H151  106.98  3.000
 Q2D  H152  C15  C16   109.30  3.000
 Q2D  H151  C15  C16   109.44  3.000
 Q2D  H152  C15  C14   109.60  3.000
 Q2D  H151  C15  C14   110.43  3.000
 Q2D  C16   C15  C14   111.00  3.000
 Q2D  H161  C16  H162  106.63  3.000
 Q2D  H161  C16  N5    108.96  3.000
 Q2D  H162  C16  N5    110.85  3.000
 Q2D  H161  C16  C15   109.66  3.000
 Q2D  H162  C16  C15   109.63  3.000
 Q2D  N5    C16  C15   111.01  3.000
 Q2D  H171  C17  H172  106.61  3.000
 Q2D  H171  C17  N5    111.45  3.000
 Q2D  H172  C17  N5    108.47  3.000
 Q2D  H171  C17  C13   109.31  3.000
 Q2D  H172  C17  C13   109.49  3.000
 Q2D  N5    C17  C13   111.39  3.000
 Q2D  C24   C19  C20   118.83  3.000
 Q2D  C20   C19  C18   120.21  3.000
 Q2D  C24   C19  C18   120.94  3.000
 Q2D  H20   C20  C21   119.76  3.000
 Q2D  H20   C20  C19   119.00  3.000
 Q2D  C21   C20  C19   121.24  3.000
 Q2D  H21   C21  C22   119.58  3.000
 Q2D  H21   C21  C20   120.06  3.000
 Q2D  C22   C21  C20   120.37  3.000
 Q2D  H22   C22  C23   121.61  3.000
 Q2D  H22   C22  C21   120.40  3.000
 Q2D  C23   C22  C21   117.98  3.000
 Q2D  S1    C23  C24   118.89  3.000
 Q2D  C24   C23  C22   122.32  3.000
 Q2D  S1    C23  C22   118.78  3.000
 Q2D  H24   C24  C23   120.96  3.000
 Q2D  H24   C24  C19   119.78  3.000
 Q2D  C23   C24  C19   119.26  3.000
 Q2D  S     C5   C6    116.75  3.000
 Q2D  C6    C5   C10   120.48  3.000
 Q2D  S     C5   C10   122.71  3.000
 Q2D  H6    C6   C5    120.74  3.000
 Q2D  H6    C6   C7    121.81  3.000
 Q2D  C5    C6   C7    117.45  3.000
 Q2D  O1    C8   C9    128.36  3.000
 Q2D  O1    C8   C7    109.51  3.000
 Q2D  C9    C8   C7    122.12  3.000
 Q2D  C     N1   C1    111.64  3.000
 Q2D  C12   N2   C4    129.07  3.000
 Q2D  C12   N2   C1    125.28  3.000
 Q2D  C4    N2   C1    105.64  3.000
 Q2D  C4    N3   C2    104.10  3.000
 Q2D  HN41  N4   HN42  118.36  3.000
 Q2D  HN41  N4   C3    120.25  3.000
 Q2D  HN42  N4   C3    121.24  3.000
 Q2D  C18   N5   C17   111.46  3.000
 Q2D  C18   N5   C16   111.57  3.000
 Q2D  C17   N5   C16   111.60  3.000
 Q2D  C8    O1   C11   106.41  3.000
 Q2D  C5    S    C4     99.78  3.000
 Q2D  O3    S1   O2    121.40  3.000
 Q2D  O3    S1   F     105.20  3.000
 Q2D  O2    S1   F     105.44  3.000
 Q2D  O3    S1   C23   111.49  3.000
 Q2D  F     S1   C23    99.23  3.000
 Q2D  O2    S1   C23   111.22  3.000
 Q2D  H122  C12  H121  106.86  3.000
 Q2D  H122  C12  N2    107.41  3.000
 Q2D  H121  C12  N2    108.29  3.000
 Q2D  H122  C12  C13   110.35  3.000
 Q2D  H121  C12  C13   110.90  3.000
 Q2D  N2    C12  C13   112.79  3.000
 Q2D  H182  C18  H181  106.17  3.000
 Q2D  H182  C18  N5    108.38  3.000
 Q2D  H181  C18  N5    112.43  3.000
 Q2D  H182  C18  C19   108.19  3.000
 Q2D  H181  C18  C19   109.57  3.000
 Q2D  N5    C18  C19   111.85  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
 Q2D  CONST_01  C4    N3   C2   C1      0.00   0.0  0
 Q2D  CONST_02  N     C3   C2   C1      0.00   0.0  0
 Q2D  CONST_03  N3    C4   N2   C1      0.00   0.0  0
 Q2D  CONST_04  N     C    N1   C1      0.00   0.0  0
 Q2D  CONST_05  N2    C4   N3   C2      0.00   0.0  0
 Q2D  CONST_06  C     N    C3   C2      0.00   0.0  0
 Q2D  CONST_07  C4    N2   C1   C2      0.00   0.0  0
 Q2D  CONST_08  C     N1   C1   C2      0.00   0.0  0
 Q2D  CONST_09  C4    N3   C2   C3    180.00   0.0  0
 Q2D  CONST_10  N2    C1   C2   C3    180.00   0.0  0
 Q2D  CONST_11  N1    C1   C2   C3      0.00   0.0  0
 Q2D  CONST_12  N1    C    N    C3      0.00   0.0  0
 Q2D  CONST_13  N1    C1   N2   C4    180.00   0.0  0
 Q2D  CONST_14  C10   C5   C6   C7      0.00   0.0  0
 Q2D  CONST_15  C10   C9   C8   C7      0.00   0.0  0
 Q2D  CONST_16  C6    C5   C10  C9      0.00   0.0  0
 Q2D  CONST_17  C6    C7   C8   C9      0.00   0.0  0
 Q2D  CONST_18  N3    C2   C3   N     180.00   0.0  0
 Q2D  CONST_19  N2    C1   N1   C     180.00   0.0  0
 Q2D  CONST_20  C22   C23  C24  C19     0.00   0.0  0
 Q2D  CONST_21  C22   C21  C20  C19     0.00   0.0  0
 Q2D  CONST_22  C23   C24  C19  C20     0.00   0.0  0
 Q2D  CONST_23  C23   C22  C21  C20     0.00   0.0  0
 Q2D  CONST_24  C24   C23  C22  C21     0.00   0.0  0
 Q2D  CONST_25  C24   C19  C20  C21     0.00   0.0  0
 Q2D  CONST_26  C8    C9   C10  C5      0.00   0.0  0
 Q2D  CONST_27  C8    C7   C6   C5      0.00   0.0  0
 Q2D  CONST_28  N3    C2   C1   N1    180.00   0.0  0
 Q2D  CONST_29  N3    C2   C1   N2      0.00   0.0  0
 Q2D  CONST_30  N4    C3   C2   C1    180.00   0.0  0
 Q2D  CONST_31  S     C4   N2   C1    180.00   0.0  0
 Q2D  CONST_32  S     C4   N3   C2    180.00   0.0  0
 Q2D  CONST_33  C12   N2   C1   C2    180.00   0.0  0
 Q2D  CONST_34  S     C5   C6   C7    180.00   0.0  0
 Q2D  CONST_35  S     C5   C10  C9    180.00   0.0  0
 Q2D  CONST_36  N3    C4   N2   C12   180.00   0.0  0
 Q2D  CONST_37  N1    C1   N2   C12     0.00   0.0  0
 Q2D  CONST_38  N4    C3   N    C     180.00   0.0  0
 Q2D  CONST_39  C23   C24  C19  C18   180.00   0.0  0
 Q2D  CONST_40  C21   C20  C19  C18   180.00   0.0  0
 Q2D  CONST_41  S1    C23  C24  C19   180.00   0.0  0
 Q2D  CONST_42  S1    C23  C22  C21   180.00   0.0  0
 Q2D  CONST_43  I     C10  C5   C6    180.00   0.0  0
 Q2D  CONST_44  I     C10  C9   C8    180.00   0.0  0
 Q2D  CONST_45  N4    C3   C2   N3      0.00   0.0  0
 Q2D  CONST_46  H     C    N1   C1    180.00   0.0  0
 Q2D  CONST_47  H9    C9   C8   C7    180.00   0.0  0
 Q2D  CONST_48  H6    C6   C5   C10   180.00   0.0  0
 Q2D  CONST_49  H21   C21  C20  C19   180.00   0.0  0
 Q2D  CONST_50  H24   C24  C19  C20   180.00   0.0  0
 Q2D  CONST_51  H22   C22  C21  C20   180.00   0.0  0
 Q2D  CONST_52  H20   C20  C21  C22   180.00   0.0  0
 Q2D  CONST_53  HN42  N4   C3   C2      0.00   0.0  0
 Q2D  CONST_54  HN41  N4   C3   C2    180.00   0.0  0
 Q2D  Var_01    O1    C11  O    C7    -11.97  30.0  1
 Q2D  Var_02    C6    C7   O    C11  -172.75  30.0  1
 Q2D  Var_03    C16   N5   C17  C13   -59.43  30.0  1
 Q2D  Var_04    C16   C15  C14  C13    53.46  30.0  1
 Q2D  Var_05    N5    C16  C15  C14   -56.18  30.0  1
 Q2D  Var_06    C17   N5   C16  C15    59.10  30.0  1
 Q2D  Var_07    C13   C12  N2   C1    -79.02  30.0  2
 Q2D  Var_08    C10   C5   S    C4    -74.30  30.0  2
 Q2D  Var_09    C19   C18  N5   C16    70.32  30.0  3
 Q2D  Var_10    N5    C18  C19  C20    47.23  30.0  2
 Q2D  Var_11    N3    C4   S    C5    -27.92  30.0  2
 Q2D  Var_12    O2    S1   C23  C22    22.74  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
 Q2D  chir_01  C13  C17  C14  C12  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
 Q2D  plan-1  C19   0.020
 Q2D  plan-1  C20   0.020
 Q2D  plan-1  C21   0.020
 Q2D  plan-1  C22   0.020
 Q2D  plan-1  C23   0.020
 Q2D  plan-1  C24   0.020
 Q2D  plan-1  S1    0.020
 Q2D  plan-1  H20   0.020
 Q2D  plan-1  H21   0.020
 Q2D  plan-1  H22   0.020
 Q2D  plan-1  H24   0.020
 Q2D  plan-1  C18   0.020
 Q2D  plan-2  C7    0.020
 Q2D  plan-2  C9    0.020
 Q2D  plan-2  C10   0.020
 Q2D  plan-2  O     0.020
 Q2D  plan-2  C5    0.020
 Q2D  plan-2  C6    0.020
 Q2D  plan-2  C8    0.020
 Q2D  plan-2  O1    0.020
 Q2D  plan-2  S     0.020
 Q2D  plan-2  H9    0.020
 Q2D  plan-2  H6    0.020
 Q2D  plan-2  I     0.020
 Q2D  plan-3  C1    0.020
 Q2D  plan-3  C2    0.020
 Q2D  plan-3  C3    0.020
 Q2D  plan-3  C4    0.020
 Q2D  plan-3  N     0.020
 Q2D  plan-3  C     0.020
 Q2D  plan-3  N1    0.020
 Q2D  plan-3  N2    0.020
 Q2D  plan-3  N3    0.020
 Q2D  plan-3  N4    0.020
 Q2D  plan-3  S     0.020
 Q2D  plan-3  H     0.020
 Q2D  plan-3  C12   0.020
 Q2D  plan-4  C3    0.020
 Q2D  plan-4  N4    0.020
 Q2D  plan-4  HN42  0.020
 Q2D  plan-4  HN41  0.020

