# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Tue Mar 29 19:00:27 2022
#   Inital geometry file: a 166 line input string
#   Ligand name: 1-[[3-(4-methylsulfonylpiperidin-1-yl)phenyl]methyl]-5-[3-[4-(trifluoromethyloxy)phenyl]-1,2,4-oxadiazol-5-yl]pyridin-2-one
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: C[S](=O)(=O)C1CCN(CC1)c2cccc(CN3C=C(C=CC3=O)c4onc(n4)c5ccc(OC(F)(F)F)cc5)c2
#
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
 T2Q  T2Q  1-[[3-(4-methylsulfonylpiperidin-1-yl)phenyl]methyl]-5-[3-[4-(trifluoromethyloxy)phenyl]-1,2,4-oxadiazol-5-yl]pyridin-2-one  ligand  65  40  .  2022-08-11  2022-08-11
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as OK (reasonable std)
;

data_comp_T2Q
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
 T2Q  N1   N  NT    0  -0.507  219.9968  246.4729  298.7049
 T2Q  C4   C  CR16  0   0.054  221.7398  253.3420  298.2620
 T2Q  C5   C  CR6   0  -0.093  222.2992  254.2622  297.4202
 T2Q  C6   C  CR16  0  -0.252  219.5160  260.7839  298.8522
 T2Q  C7   C  CR5   0   0.307  220.9602  257.4580  297.8896
 T2Q  C8   C  CR6   0   0.531  223.1627  251.5662  297.4657
 T2Q  C13  C  CR16  0  -0.176  223.3298  253.8246  296.5451
 T2Q  C17  C  CR16  0  -0.281  218.9348  249.5106  296.9183
 T2Q  C20  C  CR16  0  -0.401  220.7285  248.7693  298.8762
 T2Q  C21  C  CH2   0  -0.221  218.9607  245.5181  298.3650
 T2Q  C22  C  CH2   0  -0.462  218.9055  244.4052  299.4010
 T2Q  C24  C  CH2   0  -0.490  221.4153  244.5271  299.0963
 T2Q  C1   C  CR16  0  -0.224  220.2717  259.8223  298.2053
 T2Q  C12  C  CR16  0  -0.361  223.7411  252.5364  296.5718
 T2Q  C16  C  CR16  0  -0.277  219.7393  250.4806  297.4987
 T2Q  C18  C  CR16  0  -0.365  219.0109  248.1823  297.3018
 T2Q  C2   C  CR6   0   0.433  219.9133  247.7779  298.3023
 T2Q  C2'  C  CR6   0   0.238  220.6449  250.0947  298.4814
 T2Q  C23  C  CH1   0  -0.423  220.2213  243.6195  299.4130
 T2Q  C25  C  CH2   0  -0.275  221.1448  245.9830  299.4432
 T2Q  C27  C  CT    0   1.094  218.3320  261.9353  301.5618
 T2Q  C3   C  CR16  0  -0.225  219.2469  258.1025  299.5419
 T2Q  C4'  C  CR16  0  -0.251  218.4846  259.0570  300.1922
 T2Q  C5'  C  CR6   0   0.242  218.6351  260.3878  299.8443
 T2Q  CAA  C  CR5   0   0.532  221.8371  255.6262  297.4728
 T2Q  CAB  C  CR6   0  -0.009  220.1504  258.4782  298.5507
 T2Q  F1   F  F     0  -0.286  217.3574  262.6489  302.1015
 T2Q  F2   F  F     0  -0.317  219.3464  262.7539  301.2783
 T2Q  F3   F  F     0  -0.300  218.7802  261.0670  302.4673
 T2Q  N6   N  N     0  -0.525  220.9961  256.1615  298.2990
 T2Q  N9   N  NR6   0  -0.476  222.1349  252.0609  298.2841
 T2Q  NAA  N  N     0  -0.157  221.7324  257.7109  296.8742
 T2Q  OP3  O  O     0  -0.357  222.3073  256.5022  296.5934
 T2Q  S1   S  S     0   1.177  220.3888  242.8098  301.0183
 T2Q  H1   H  HCR6  0   0.328  220.9476  253.6113  298.9478
 T2Q  H2   H  HCR6  0   0.290  219.6083  261.8254  298.5743
 T2Q  H3   H  HCR6  0   0.303  223.7990  254.5181  295.8594
 T2Q  H4   H  HCR6  0   0.263  218.2333  249.7906  296.1422
 T2Q  H5   H  HCR6  0   0.242  221.4249  248.5135  299.6646
 T2Q  H6   H  HCH2  0   0.166  219.0991  245.0948  297.3612
 T2Q  H7   H  HCH2  0   0.217  217.9913  246.0197  298.3626
 T2Q  H8   H  HCH2  0   0.240  218.7073  244.8581  300.3762
 T2Q  H9   H  HCH2  0   0.283  218.0698  243.7440  299.1789
 T2Q  H10  H  HCH2  0   0.293  222.3309  244.2073  299.5961
 T2Q  H11  H  HCH2  0   0.255  221.6203  244.4527  298.0268
 T2Q  H12  H  HCH3  0   0.312  221.7687  241.0589  301.7258
 T2Q  H13  H  HCH3  0   0.319  221.3330  240.8782  300.0068
 T2Q  H14  H  HCH3  0   0.266  222.5932  242.0467  300.4967
 T2Q  H15  H  HCR6  0   0.290  220.9638  260.1292  297.4326
 T2Q  H16  H  HCH2  0   0.260  222.2528  250.6347  299.8046
 T2Q  H17  H  HCH2  0   0.313  220.8659  251.7050  299.8707
 T2Q  H18  H  HCR6  0   0.298  224.5331  252.1917  295.9220
 T2Q  H19  H  HCR6  0   0.261  219.6586  251.5139  297.1847
 T2Q  H20  H  HCR6  0   0.256  218.3791  247.4614  296.8013
 T2Q  H21  H  HCH1  0   0.295  220.1720  242.7986  298.6927
 T2Q  H22  H  HCH2  0   0.196  222.0265  246.5611  299.1634
 T2Q  H23  H  HCH2  0   0.261  221.0215  246.0985  300.5254
 T2Q  H24  H  HCR6  0   0.291  219.1357  257.0608  299.8101
 T2Q  H25  H  HCR6  0   0.294  217.7729  258.7646  300.9527
 T2Q  C26  C  CH3   0  -0.812  221.6525  241.5783  300.7752
 T2Q  O3'  O  OS    0  -0.752  219.1355  242.1136  301.3127
 T2Q  C1'  C  CH2   0  -0.406  221.4894  251.1181  299.1959
 T2Q  OP1  O  OS    0  -0.592  220.8741  243.7845  301.9980
 T2Q  O4   O  O     0  -0.612  223.5132  250.4031  297.5663
 T2Q  O5'  O  O2    0  -0.517  217.8417  261.3374  300.4683

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
 T2Q  C13  C12  double    1.353  0.020  1.353
 T2Q  C13  C5   single    1.421  0.020  1.421
 T2Q  C12  C8   single    1.440  0.020  1.440
 T2Q  OP3  NAA  aromatic  1.368  0.020  1.368
 T2Q  OP3  CAA  aromatic  1.327  0.020  1.327
 T2Q  NAA  C7   aromatic  1.301  0.020  1.301
 T2Q  CAA  C5   single    1.441  0.020  1.441
 T2Q  CAA  N6   aromatic  1.295  0.020  1.295
 T2Q  C5   C4   double    1.367  0.020  1.367
 T2Q  C8   O4   double    1.219  0.020  1.219
 T2Q  C8   N9   single    1.404  0.020  1.404
 T2Q  C7   N6   aromatic  1.360  0.020  1.360
 T2Q  C7   CAB  single    1.461  0.020  1.461
 T2Q  C21  C22  single    1.521  0.020  1.521
 T2Q  C21  N1   single    1.449  0.020  1.449
 T2Q  C1   CAB  aromatic  1.393  0.020  1.393
 T2Q  C1   C6   aromatic  1.384  0.020  1.384
 T2Q  C22  C23  single    1.533  0.020  1.533
 T2Q  CAB  C3   aromatic  1.393  0.020  1.393
 T2Q  C6   C5'  aromatic  1.385  0.020  1.385
 T2Q  C4   N9   single    1.341  0.020  1.341
 T2Q  C17  C18  aromatic  1.385  0.020  1.385
 T2Q  C17  C16  aromatic  1.387  0.020  1.387
 T2Q  N9   C1'  single    1.462  0.020  1.462
 T2Q  C18  C2   aromatic  1.407  0.020  1.407
 T2Q  C23  S1   single    1.806  0.020  1.806
 T2Q  C23  C24  single    1.533  0.020  1.533
 T2Q  C16  C2'  aromatic  1.391  0.020  1.391
 T2Q  C2   N1   single    1.368  0.020  1.368
 T2Q  C2   C20  aromatic  1.406  0.020  1.406
 T2Q  N1   C25  single    1.450  0.020  1.450
 T2Q  O3'  S1   double    1.464  0.020  1.464
 T2Q  C2'  C20  aromatic  1.385  0.020  1.385
 T2Q  C2'  C1'  single    1.507  0.020  1.507
 T2Q  C3   C4'  aromatic  1.384  0.020  1.384
 T2Q  F2   C27  single    1.334  0.020  1.334
 T2Q  C5'  C4'  aromatic  1.384  0.020  1.384
 T2Q  C5'  O5'  single    1.386  0.020  1.386
 T2Q  C26  S1   single    1.781  0.020  1.781
 T2Q  S1   OP1  double    1.465  0.020  1.465
 T2Q  C24  C25  single    1.521  0.020  1.521
 T2Q  O5'  C27  single    1.339  0.020  1.339
 T2Q  C27  F3   single    1.332  0.020  1.332
 T2Q  C27  F1   single    1.323  0.020  1.323
 T2Q  C4   H1   single    0.930  0.020  1.080
 T2Q  C6   H2   single    0.930  0.020  1.080
 T2Q  C13  H3   single    0.930  0.020  1.080
 T2Q  C17  H4   single    0.930  0.020  1.080
 T2Q  C20  H5   single    0.930  0.020  1.080
 T2Q  C21  H6   single    0.970  0.020  1.090
 T2Q  C21  H7   single    0.970  0.020  1.090
 T2Q  C22  H8   single    0.970  0.020  1.090
 T2Q  C22  H9   single    0.970  0.020  1.090
 T2Q  C24  H10  single    0.970  0.020  1.090
 T2Q  C24  H11  single    0.970  0.020  1.090
 T2Q  C26  H12  single    0.970  0.020  1.090
 T2Q  C26  H13  single    0.970  0.020  1.090
 T2Q  C26  H14  single    0.970  0.020  1.090
 T2Q  C1   H15  single    0.930  0.020  1.080
 T2Q  C1'  H16  single    0.970  0.020  1.090
 T2Q  C1'  H17  single    0.970  0.020  1.090
 T2Q  C12  H18  single    0.930  0.020  1.080
 T2Q  C16  H19  single    0.930  0.020  1.080
 T2Q  C18  H20  single    0.930  0.020  1.080
 T2Q  C23  H21  single    0.970  0.020  1.090
 T2Q  C25  H22  single    0.970  0.020  1.090
 T2Q  C25  H23  single    0.970  0.020  1.090
 T2Q  C3   H24  single    0.930  0.020  1.080
 T2Q  C4'  H25  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
 T2Q  C25  N1   C2   121.35  3.000
 T2Q  C25  N1   C21  117.57  3.000
 T2Q  C2   N1   C21  121.04  3.000
 T2Q  H1   C4   N9   116.31  3.000
 T2Q  H1   C4   C5   121.50  3.000
 T2Q  N9   C4   C5   122.20  3.000
 T2Q  CAA  C5   C13  123.13  3.000
 T2Q  CAA  C5   C4   118.91  3.000
 T2Q  C13  C5   C4   117.95  3.000
 T2Q  H2   C6   C5'  120.91  3.000
 T2Q  H2   C6   C1   120.16  3.000
 T2Q  C5'  C6   C1   118.93  3.000
 T2Q  NAA  C7   N6   113.88  3.000
 T2Q  N6   C7   CAB  122.97  3.000
 T2Q  NAA  C7   CAB  123.14  3.000
 T2Q  O4   C8   N9   119.91  3.000
 T2Q  N9   C8   C12  114.74  3.000
 T2Q  O4   C8   C12  125.34  3.000
 T2Q  H3   C13  C12  119.41  3.000
 T2Q  H3   C13  C5   120.48  3.000
 T2Q  C12  C13  C5   120.11  3.000
 T2Q  H4   C17  C18  118.83  3.000
 T2Q  H4   C17  C16  119.64  3.000
 T2Q  C18  C17  C16  121.53  3.000
 T2Q  H5   C20  C2'  118.19  3.000
 T2Q  H5   C20  C2   120.24  3.000
 T2Q  C2'  C20  C2   121.55  3.000
 T2Q  H7   C21  H6   106.68  3.000
 T2Q  H7   C21  C22  107.79  3.000
 T2Q  H6   C21  C22  110.19  3.000
 T2Q  H7   C21  N1   109.43  3.000
 T2Q  H6   C21  N1   112.22  3.000
 T2Q  C22  C21  N1   110.37  3.000
 T2Q  H9   C22  H8   107.11  3.000
 T2Q  H9   C22  C23  110.44  3.000
 T2Q  H8   C22  C23  111.16  3.000
 T2Q  H9   C22  C21  109.47  3.000
 T2Q  H8   C22  C21  108.12  3.000
 T2Q  C23  C22  C21  110.44  3.000
 T2Q  H11  C24  H10  105.74  3.000
 T2Q  H11  C24  C25  108.79  3.000
 T2Q  H10  C24  C25  108.98  3.000
 T2Q  H11  C24  C23  107.96  3.000
 T2Q  H10  C24  C23  112.67  3.000
 T2Q  C25  C24  C23  112.40  3.000
 T2Q  H15  C1   CAB  120.43  3.000
 T2Q  H15  C1   C6   119.10  3.000
 T2Q  CAB  C1   C6   120.47  3.000
 T2Q  H18  C12  C13  120.98  3.000
 T2Q  H18  C12  C8   116.90  3.000
 T2Q  C13  C12  C8   122.11  3.000
 T2Q  H19  C16  C2'  121.20  3.000
 T2Q  H19  C16  C17  120.17  3.000
 T2Q  C2'  C16  C17  118.63  3.000
 T2Q  H20  C18  C2   120.82  3.000
 T2Q  H20  C18  C17  118.63  3.000
 T2Q  C2   C18  C17  120.54  3.000
 T2Q  C18  C2   C20  117.35  3.000
 T2Q  C20  C2   N1   121.13  3.000
 T2Q  C18  C2   N1   121.51  3.000
 T2Q  C16  C2'  C1'  120.76  3.000
 T2Q  C1'  C2'  C20  118.73  3.000
 T2Q  C16  C2'  C20  120.40  3.000
 T2Q  H21  C23  S1   104.67  3.000
 T2Q  H21  C23  C24  110.09  3.000
 T2Q  S1   C23  C24  112.14  3.000
 T2Q  H21  C23  C22  109.94  3.000
 T2Q  C24  C23  C22  111.32  3.000
 T2Q  S1   C23  C22  108.46  3.000
 T2Q  H23  C25  H22  106.77  3.000
 T2Q  H23  C25  C24  110.27  3.000
 T2Q  H22  C25  C24  107.76  3.000
 T2Q  H23  C25  N1   112.22  3.000
 T2Q  H22  C25  N1   109.28  3.000
 T2Q  C24  C25  N1   110.37  3.000
 T2Q  O5'  C27  F3   112.78  3.000
 T2Q  F3   C27  F2   106.77  3.000
 T2Q  O5'  C27  F2   112.27  3.000
 T2Q  F3   C27  F1   108.79  3.000
 T2Q  O5'  C27  F1   107.71  3.000
 T2Q  F2   C27  F1   108.41  3.000
 T2Q  H24  C3   CAB  120.20  3.000
 T2Q  H24  C3   C4'  119.42  3.000
 T2Q  CAB  C3   C4'  120.38  3.000
 T2Q  H25  C4'  C5'  120.54  3.000
 T2Q  H25  C4'  C3   120.42  3.000
 T2Q  C5'  C4'  C3   119.03  3.000
 T2Q  O5'  C5'  C4'  118.92  3.000
 T2Q  O5'  C5'  C6   119.40  3.000
 T2Q  C4'  C5'  C6   121.63  3.000
 T2Q  OP3  CAA  N6   112.34  3.000
 T2Q  N6   CAA  C5   128.52  3.000
 T2Q  OP3  CAA  C5   119.13  3.000
 T2Q  C3   CAB  C1   119.55  3.000
 T2Q  C3   CAB  C7   119.56  3.000
 T2Q  C1   CAB  C7   120.89  3.000
 T2Q  CAA  N6   C7   102.66  3.000
 T2Q  C1'  N9   C8   117.36  3.000
 T2Q  C1'  N9   C4   119.76  3.000
 T2Q  C8   N9   C4   122.87  3.000
 T2Q  OP3  NAA  C7   103.77  3.000
 T2Q  NAA  OP3  CAA  107.36  3.000
 T2Q  OP1  S1   O3'  117.75  3.000
 T2Q  OP1  S1   C23  109.09  3.000
 T2Q  O3'  S1   C23  108.22  3.000
 T2Q  OP1  S1   C26  108.44  3.000
 T2Q  O3'  S1   C26  107.82  3.000
 T2Q  C23  S1   C26  104.75  3.000
 T2Q  H14  C26  H13  110.52  3.000
 T2Q  H14  C26  H12  109.68  3.000
 T2Q  H13  C26  H12  109.93  3.000
 T2Q  H14  C26  S1   110.55  3.000
 T2Q  H13  C26  S1   109.45  3.000
 T2Q  H12  C26  S1   106.63  3.000
 T2Q  H17  C1'  H16  107.09  3.000
 T2Q  H17  C1'  N9   106.94  3.000
 T2Q  H16  C1'  N9   108.98  3.000
 T2Q  H17  C1'  C2'  109.78  3.000
 T2Q  H16  C1'  C2'  110.87  3.000
 T2Q  N9   C1'  C2'  112.94  3.000
 T2Q  C5'  O5'  C27  117.64  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
 T2Q  CONST_01  C7   CAB  C1   C6    180.00   0.0  0
 T2Q  CONST_02  C3   CAB  C1   C6      0.00   0.0  0
 T2Q  CONST_03  C3   C4'  C5'  C6      0.00   0.0  0
 T2Q  CONST_04  CAA  OP3  NAA  C7      0.00   0.0  0
 T2Q  CONST_05  OP3  CAA  N6   C7      0.00   0.0  0
 T2Q  CONST_06  C4'  C3   CAB  C7    180.00   0.0  0
 T2Q  CONST_07  C20  C2   C18  C17     0.00   0.0  0
 T2Q  CONST_08  C20  C2'  C16  C17     0.00   0.0  0
 T2Q  CONST_09  NAA  C7   CAB  C1      0.00   0.0  0
 T2Q  CONST_10  N6   C7   CAB  C1    180.00   0.0  0
 T2Q  CONST_11  C4'  C3   CAB  C1      0.00   0.0  0
 T2Q  CONST_12  C4'  C5'  C6   C1      0.00   0.0  0
 T2Q  CONST_13  C2   C18  C17  C16     0.00   0.0  0
 T2Q  CONST_14  C2   C20  C2'  C16     0.00   0.0  0
 T2Q  CONST_15  C2'  C16  C17  C18     0.00   0.0  0
 T2Q  CONST_16  C2'  C20  C2   C18     0.00   0.0  0
 T2Q  CONST_17  NAA  C7   CAB  C3    180.00   0.0  0
 T2Q  CONST_18  N6   C7   CAB  C3      0.00   0.0  0
 T2Q  CONST_19  CAB  C1   C6   C5'     0.00   0.0  0
 T2Q  CONST_20  CAB  C3   C4'  C5'     0.00   0.0  0
 T2Q  CONST_21  NAA  C7   N6   CAA     0.00   0.0  0
 T2Q  CONST_22  CAB  C7   N6   CAA   180.00   0.0  0
 T2Q  CONST_23  OP3  NAA  C7   CAB   180.00   0.0  0
 T2Q  CONST_24  NAA  OP3  CAA  N6      0.00   0.0  0
 T2Q  CONST_25  OP3  NAA  C7   N6      0.00   0.0  0
 T2Q  CONST_26  C17  C18  C2   N1    180.00   0.0  0
 T2Q  CONST_27  C2'  C20  C2   N1    180.00   0.0  0
 T2Q  CONST_28  NAA  OP3  CAA  C5    180.00   0.0  0
 T2Q  CONST_29  C7   N6   CAA  C5    180.00   0.0  0
 T2Q  CONST_30  C12  C8   N9   C4      0.00   0.0  0
 T2Q  CONST_31  C1'  C2'  C16  C17   180.00   0.0  0
 T2Q  CONST_32  O5'  C5'  C6   C1    180.00   0.0  0
 T2Q  CONST_33  C2   C20  C2'  C1'   180.00   0.0  0
 T2Q  CONST_34  O5'  C5'  C4'  C3    180.00   0.0  0
 T2Q  CONST_35  O4   C8   N9   C4    180.00   0.0  0
 T2Q  CONST_36  C12  C8   N9   C1'   180.00   0.0  0
 T2Q  CONST_37  H20  C18  C2   N1      0.00   0.0  0
 T2Q  CONST_38  H5   C20  C2   N1      0.00   0.0  0
 T2Q  CONST_39  H25  C4'  C5'  C6    180.00   0.0  0
 T2Q  CONST_40  H15  C1   CAB  C7      0.00   0.0  0
 T2Q  CONST_41  H24  C3   CAB  C7      0.00   0.0  0
 T2Q  CONST_42  H19  C16  C2'  C20   180.00   0.0  0
 T2Q  CONST_43  H4   C17  C18  C2    180.00   0.0  0
 T2Q  CONST_44  H2   C6   C5'  C4'   180.00   0.0  0
 T2Q  CONST_45  O4   C8   N9   C1'     0.00   0.0  0
 T2Q  Var_01    C23  C22  C21  N1    -62.96  30.0  1
 T2Q  Var_02    C23  C24  C25  N1    -59.18  30.0  1
 T2Q  Var_03    OP3  CAA  C5   C4   -175.20  30.0  1
 T2Q  Var_04    C21  N1   C2   C20   164.92  30.0  2
 T2Q  Var_05    C24  C25  N1   C21    30.23  30.0  1
 T2Q  Var_06    C2   N1   C21  C22  -153.10  30.0  1
 T2Q  Var_07    C2'  C1'  N9   C4    110.69  30.0  3
 T2Q  Var_08    N9   C1'  C2'  C20   135.98  30.0  2
 T2Q  Var_09    C4'  C5'  O5'  C27    92.93  30.0  1
 T2Q  Var_10    F2   C27  O5'  C5'    69.56  30.0  3
 T2Q  Var_11    H12  C26  S1   C23  -179.19  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
 T2Q  chir_01  C23  C22  S1  C24  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
 T2Q  plan-1  C5   0.020
 T2Q  plan-1  C7   0.020
 T2Q  plan-1  CAA  0.020
 T2Q  plan-1  CAB  0.020
 T2Q  plan-1  N6   0.020
 T2Q  plan-1  NAA  0.020
 T2Q  plan-1  OP3  0.020
 T2Q  plan-2  C4   0.020
 T2Q  plan-2  C5   0.020
 T2Q  plan-2  C8   0.020
 T2Q  plan-2  C13  0.020
 T2Q  plan-2  C12  0.020
 T2Q  plan-2  CAA  0.020
 T2Q  plan-2  N9   0.020
 T2Q  plan-2  H1   0.020
 T2Q  plan-2  H3   0.020
 T2Q  plan-2  H18  0.020
 T2Q  plan-2  C1'  0.020
 T2Q  plan-2  O4   0.020
 T2Q  plan-3  N1   0.020
 T2Q  plan-3  C17  0.020
 T2Q  plan-3  C20  0.020
 T2Q  plan-3  C16  0.020
 T2Q  plan-3  C18  0.020
 T2Q  plan-3  C2   0.020
 T2Q  plan-3  C2'  0.020
 T2Q  plan-3  H4   0.020
 T2Q  plan-3  H5   0.020
 T2Q  plan-3  H19  0.020
 T2Q  plan-3  H20  0.020
 T2Q  plan-3  C1'  0.020
 T2Q  plan-4  C6   0.020
 T2Q  plan-4  C7   0.020
 T2Q  plan-4  C1   0.020
 T2Q  plan-4  C3   0.020
 T2Q  plan-4  C4'  0.020
 T2Q  plan-4  C5'  0.020
 T2Q  plan-4  CAB  0.020
 T2Q  plan-4  H2   0.020
 T2Q  plan-4  H15  0.020
 T2Q  plan-4  H24  0.020
 T2Q  plan-4  H25  0.020
 T2Q  plan-4  O5'  0.020

