# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version 1.18.1-3865-
#   - file written: Tue Jun 30 00:30:07 2020
#   Inital geometry file: a 144 line input string
#   Ligand name: (1S,2S,3R,5S)-3-[7-[[(1R,2S)-2-[3,4-bis(fluoranyl)phenyl]cyclopropyl]amino]-5-propylsulfanyl-[1,2,3]triazolo[4,5-d]pyrimidin-3-yl]-5-(2-hydroxyethyloxy)cyclopentane-1,2-diol
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CCCSc1nc(N[C@@H]2C[C@H]2c3ccc(F)c(F)c3)c4nnn([C@@H]5C[C@H](OCCO)[C@@H](O)[C@H]5O)c4n1
#
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
 TIQ  TIQ  (1S,2S,3R,5S)-3-[7-[[(1R,2S)-2-[3,4-bis(fluoranyl)phenyl]cyclopropyl]amino]-5-propylsulfanyl-[1,2,3]triazolo[4,5-d]pyrimidin-3-yl]-5-(2-hydroxyethyloxy)cyclopentane-1,2-diol  ligand  64  36  .  2022-07-22  2022-07-26
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as OK (reasonable std)
;

data_comp_TIQ
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
 TIQ  C1    C  CH3   0  -0.658   4.5846  -4.8597   0.0161
 TIQ  C2    C  CH2   0  -0.434   3.0708  -4.9207  -0.1381
 TIQ  C3    C  CH2   0  -0.536   2.4543  -3.5353  -0.0001
 TIQ  S4    S  S2    0   0.041   0.6512  -3.6758  -0.1617
 TIQ  C5    C  CR6   0   0.236   0.1156  -2.0071  -0.1548
 TIQ  N6    N  N     0  -0.461   1.0475  -1.0584  -0.0960
 TIQ  C7    C  CR6   0   0.564   0.6858   0.2204  -0.0931
 TIQ  N8    N  NH1   0  -0.660   1.6158   1.1722  -0.0189
 TIQ  C9    C  CH1   0  -0.045   3.0110   0.8880   0.0269
 TIQ  C11   C  CH2   0  -0.453   3.5905   0.2866   1.2568
 TIQ  C12   C  CH1   0  -0.421   3.8597   1.7317   0.9368
 TIQ  C14   C  CR6   0   0.249   5.1963   2.2082   0.5098
 TIQ  C15   C  CR16  0  -0.319   5.6357   3.4681   0.9073
 TIQ  C16   C  CR16  0  -0.392   6.8827   3.9490   0.5304
 TIQ  C17   C  CR6   0   0.376   7.7001   3.1643  -0.2528
 TIQ  F18   F  F     0  -0.307   8.9078   3.5979  -0.6326
 TIQ  C19   C  CR6   0   0.425   7.2744   1.9095  -0.6547
 TIQ  F20   F  F     0  -0.307   8.0820   1.1623  -1.4151
 TIQ  C21   C  CR16  0  -0.513   6.0397   1.4270  -0.2812
 TIQ  C22   C  CR56  0  -0.029  -0.6982   0.5052  -0.1692
 TIQ  N23   N  N     0  -0.291  -1.4395   1.6400  -0.1956
 TIQ  N24   N  N     0  -0.081  -2.6707   1.3043  -0.2635
 TIQ  N25   N  NR5   0  -0.399  -2.7740  -0.0306  -0.2876
 TIQ  C26   C  CH1   0  -0.106  -4.0575  -0.6954  -0.2954
 TIQ  C28   C  CH2   0  -0.471  -4.9883  -0.2868  -1.4456
 TIQ  C29   C  CH1   0   0.026  -6.4082  -0.2377  -0.8469
 TIQ  O31   O  O2    0  -0.497  -6.8109   1.1080  -0.7604
 TIQ  C32   C  CH2   0  -0.176  -8.1981   1.2838  -0.5801
 TIQ  C33   C  CH2   0  -0.183  -8.5066   2.7535  -0.4547
 TIQ  O34   O  OH1   0  -0.672  -8.2097   3.4032  -1.6693
 TIQ  C35   C  CH1   0  -0.036  -6.2699  -0.8703   0.5459
 TIQ  O37   O  OH1   0  -0.673  -6.3349  -2.2671   0.3828
 TIQ  C38   C  CH1   0   0.023  -4.8688  -0.4320   0.9693
 TIQ  O40   O  OH1   0  -0.661  -4.3237  -1.1364   2.0496
 TIQ  C41   C  CR56  0   0.522  -1.5493  -0.5860  -0.2245
 TIQ  N42   N  N     0  -0.469  -1.1996  -1.8702  -0.2196
 TIQ  H11C  H  HCH3  0   0.224   4.8659  -4.4784   0.9985
 TIQ  H12C  H  HCH3  0   0.236   5.0272  -5.8493  -0.0970
 TIQ  H13C  H  HCH3  0   0.224   5.0320  -4.2071  -0.7351
 TIQ  H21C  H  HCH2  0   0.235   2.8149  -5.3412  -1.1136
 TIQ  H22C  H  HCH2  0   0.234   2.6517  -5.5939   0.6139
 TIQ  H31C  H  HCH2  0   0.271   2.6917  -3.0980   0.9700
 TIQ  H32C  H  HCH2  0   0.273   2.8289  -2.8633  -0.7714
 TIQ  H8    H  HNH1  0   0.417   1.3211   2.1320  -0.1134
 TIQ  H9    H  HCH1  0   0.280   3.4502   0.5966  -0.9236
 TIQ  H111  H  HCH2  0   0.275   2.9225   0.0821   2.0826
 TIQ  H112  H  HCH2  0   0.264   4.3920  -0.4310   1.1353
 TIQ  H12   H  HCH1  0   0.281   3.3128   2.4454   1.5441
 TIQ  H15   H  HCR6  0   0.269   4.9988   4.0882   1.5245
 TIQ  H21   H  HCR6  0   0.280   5.7532   0.4379  -0.6182
 TIQ  H16   H  HCR6  0   0.292   7.2172   4.9285   0.8459
 TIQ  H26   H  HCH1  0   0.289  -3.8273  -1.7598  -0.3551
 TIQ  H281  H  HCH2  0   0.265  -4.7252   0.6945  -1.8401
 TIQ  H282  H  HCH2  0   0.271  -4.9238  -0.9974  -2.2675
 TIQ  H38   H  HCH1  0   0.237  -4.8918   0.6494   1.1569
 TIQ  H29   H  HCH1  0   0.240  -7.1180  -0.8109  -1.4575
 TIQ  H35   H  HCH1  0   0.242  -7.0357  -0.5145   1.2483
 TIQ  H321  H  HCH2  0   0.210  -8.7550   0.8506  -1.4233
 TIQ  H322  H  HCH2  0   0.210  -8.5569   0.7855   0.3291
 TIQ  H331  H  HCH2  0   0.203  -9.5679   2.8433  -0.1905
 TIQ  H332  H  HCH2  0   0.202  -7.9338   3.1719   0.3830
 TIQ  H34   H  HOH1  0   0.455  -8.3970   4.3396  -1.5608
 TIQ  H37   H  HOH1  0   0.450  -5.9633  -2.6772   1.1723
 TIQ  H40   H  HOH1  0   0.463  -4.6768  -0.7735   2.8681

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
 TIQ  C1   C2    single    1.523  0.020  1.523
 TIQ  C2   C3    single    1.523  0.020  1.523
 TIQ  C3   S4    single    1.816  0.020  1.816
 TIQ  S4   C5    single    1.753  0.020  1.753
 TIQ  C5   N6    aromatic  1.331  0.020  1.331
 TIQ  C5   N42   aromatic  1.324  0.020  1.324
 TIQ  N6   C7    aromatic  1.329  0.020  1.329
 TIQ  C7   N8    single    1.333  0.020  1.333
 TIQ  C7   C22   aromatic  1.415  0.020  1.415
 TIQ  N8   C9    single    1.425  0.020  1.425
 TIQ  C9   C11   single    1.487  0.020  1.487
 TIQ  C9   C12   single    1.503  0.020  1.503
 TIQ  C11  C12   single    1.504  0.020  1.504
 TIQ  C12  C14   single    1.482  0.020  1.482
 TIQ  C14  C15   aromatic  1.392  0.020  1.392
 TIQ  C14  C21   aromatic  1.395  0.020  1.395
 TIQ  C15  C16   aromatic  1.389  0.020  1.389
 TIQ  C16  C17   aromatic  1.377  0.020  1.377
 TIQ  C17  F18   single    1.338  0.020  1.338
 TIQ  C17  C19   aromatic  1.385  0.020  1.385
 TIQ  C19  F20   single    1.338  0.020  1.338
 TIQ  C19  C21   aromatic  1.377  0.020  1.377
 TIQ  C22  N23   aromatic  1.356  0.020  1.356
 TIQ  C22  C41   aromatic  1.385  0.020  1.385
 TIQ  N23  N24   aromatic  1.278  0.020  1.278
 TIQ  N24  N25   aromatic  1.339  0.020  1.339
 TIQ  N25  C26   single    1.445  0.020  1.445
 TIQ  N25  C41   aromatic  1.346  0.020  1.346
 TIQ  C26  C28   single    1.535  0.020  1.535
 TIQ  C26  C38   single    1.525  0.020  1.525
 TIQ  C28  C29   single    1.542  0.020  1.542
 TIQ  C29  O31   single    1.407  0.020  1.407
 TIQ  C29  C35   single    1.536  0.020  1.536
 TIQ  O31  C32   single    1.410  0.020  1.410
 TIQ  C32  C33   single    1.507  0.020  1.507
 TIQ  C33  O34   single    1.409  0.020  1.409
 TIQ  C35  O37   single    1.408  0.020  1.408
 TIQ  C35  C38   single    1.528  0.020  1.528
 TIQ  C38  O40   single    1.400  0.020  1.400
 TIQ  C41  N42   aromatic  1.331  0.020  1.331
 TIQ  C1   H11C  single    0.970  0.020  1.090
 TIQ  C1   H12C  single    0.970  0.020  1.090
 TIQ  C1   H13C  single    0.970  0.020  1.090
 TIQ  C2   H21C  single    0.970  0.020  1.090
 TIQ  C2   H22C  single    0.970  0.020  1.090
 TIQ  C3   H31C  single    0.970  0.020  1.090
 TIQ  C3   H32C  single    0.970  0.020  1.090
 TIQ  N8   H8    single    0.860  0.020  1.020
 TIQ  C9   H9    single    0.970  0.020  1.090
 TIQ  C11  H111  single    0.970  0.020  1.090
 TIQ  C11  H112  single    0.970  0.020  1.090
 TIQ  C12  H12   single    0.970  0.020  1.090
 TIQ  C15  H15   single    0.930  0.020  1.080
 TIQ  C21  H21   single    0.930  0.020  1.080
 TIQ  C16  H16   single    0.930  0.020  1.080
 TIQ  C26  H26   single    0.970  0.020  1.090
 TIQ  C28  H281  single    0.970  0.020  1.090
 TIQ  C28  H282  single    0.970  0.020  1.090
 TIQ  C38  H38   single    0.970  0.020  1.090
 TIQ  C29  H29   single    0.970  0.020  1.090
 TIQ  C35  H35   single    0.970  0.020  1.090
 TIQ  C32  H321  single    0.970  0.020  1.090
 TIQ  C32  H322  single    0.970  0.020  1.090
 TIQ  C33  H331  single    0.970  0.020  1.090
 TIQ  C33  H332  single    0.970  0.020  1.090
 TIQ  O34  H34   single    0.850  0.020  0.980
 TIQ  O37  H37   single    0.850  0.020  0.980
 TIQ  O40  H40   single    0.850  0.020  0.980

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
 TIQ  H13C  C1   H12C  107.77  3.000
 TIQ  H13C  C1   H11C  107.78  3.000
 TIQ  H12C  C1   H11C  107.83  3.000
 TIQ  H13C  C1   C2    111.21  3.000
 TIQ  H12C  C1   C2    110.90  3.000
 TIQ  H11C  C1   C2    111.20  3.000
 TIQ  H22C  C2   H21C  106.70  3.000
 TIQ  H22C  C2   C3    110.05  3.000
 TIQ  H21C  C2   C3    109.65  3.000
 TIQ  H22C  C2   C1    109.64  3.000
 TIQ  H21C  C2   C1    109.79  3.000
 TIQ  C3    C2   C1    110.91  3.000
 TIQ  H32C  C3   H31C  107.92  3.000
 TIQ  H32C  C3   S4    109.03  3.000
 TIQ  H31C  C3   S4    109.05  3.000
 TIQ  H32C  C3   C2    110.97  3.000
 TIQ  H31C  C3   C2    110.95  3.000
 TIQ  S4    C3   C2    108.88  3.000
 TIQ  C5    S4   C3    103.27  3.000
 TIQ  N42   C5   N6    128.61  3.000
 TIQ  N42   C5   S4    113.69  3.000
 TIQ  N6    C5   S4    117.69  3.000
 TIQ  C7    N6   C5    119.69  3.000
 TIQ  C22   C7   N8    122.80  3.000
 TIQ  C22   C7   N6    117.37  3.000
 TIQ  N8    C7   N6    119.83  3.000
 TIQ  H8    N8   C9    118.62  3.000
 TIQ  H8    N8   C7    118.07  3.000
 TIQ  C9    N8   C7    122.87  3.000
 TIQ  H9    C9   C12   116.85  3.000
 TIQ  H9    C9   C11   117.22  3.000
 TIQ  C12   C9   C11    60.42  3.000
 TIQ  H9    C9   N8    114.91  3.000
 TIQ  C12   C9   N8    117.41  3.000
 TIQ  C11   C9   N8    119.28  3.000
 TIQ  H112  C11  H111  114.68  3.000
 TIQ  H112  C11  C12   118.71  3.000
 TIQ  H111  C11  C12   117.04  3.000
 TIQ  H112  C11  C9    117.64  3.000
 TIQ  H111  C11  C9    117.86  3.000
 TIQ  C12   C11  C9     60.34  3.000
 TIQ  H12   C12  C14   113.85  3.000
 TIQ  H12   C12  C11   114.99  3.000
 TIQ  C14   C12  C11   122.12  3.000
 TIQ  H12   C12  C9    115.05  3.000
 TIQ  C14   C12  C9    121.02  3.000
 TIQ  C11   C12  C9     59.24  3.000
 TIQ  C21   C14  C15   118.53  3.000
 TIQ  C21   C14  C12   121.90  3.000
 TIQ  C15   C14  C12   119.57  3.000
 TIQ  H15   C15  C16   119.01  3.000
 TIQ  H15   C15  C14   119.71  3.000
 TIQ  C16   C15  C14   121.29  3.000
 TIQ  H16   C16  C17   119.87  3.000
 TIQ  H16   C16  C15   120.79  3.000
 TIQ  C17   C16  C15   119.34  3.000
 TIQ  C19   C17  F18   119.26  3.000
 TIQ  C19   C17  C16   119.92  3.000
 TIQ  F18   C17  C16   120.82  3.000
 TIQ  C21   C19  F20   119.99  3.000
 TIQ  C21   C19  C17   120.96  3.000
 TIQ  F20   C19  C17   119.05  3.000
 TIQ  H21   C21  C19   118.20  3.000
 TIQ  H21   C21  C14   121.84  3.000
 TIQ  C19   C21  C14   119.96  3.000
 TIQ  C41   C22  N23   108.82  3.000
 TIQ  C41   C22  C7    116.40  3.000
 TIQ  N23   C22  C7    134.78  3.000
 TIQ  N24   N23  C22   107.94  3.000
 TIQ  N25   N24  N23   109.70  3.000
 TIQ  C41   N25  C26   128.19  3.000
 TIQ  C41   N25  N24   109.89  3.000
 TIQ  C26   N25  N24   121.81  3.000
 TIQ  H26   C26  C38   109.04  3.000
 TIQ  H26   C26  C28   110.29  3.000
 TIQ  C38   C26  C28   104.64  3.000
 TIQ  H26   C26  N25   105.17  3.000
 TIQ  C38   C26  N25   112.85  3.000
 TIQ  C28   C26  N25   114.84  3.000
 TIQ  H282  C28  H281  107.46  3.000
 TIQ  H282  C28  C29   111.63  3.000
 TIQ  H281  C28  C29   109.52  3.000
 TIQ  H282  C28  C26   110.86  3.000
 TIQ  H281  C28  C26   111.38  3.000
 TIQ  C29   C28  C26   106.02  3.000
 TIQ  H29   C29  C35   110.33  3.000
 TIQ  H29   C29  O31   110.39  3.000
 TIQ  C35   C29  O31   111.34  3.000
 TIQ  H29   C29  C28   111.28  3.000
 TIQ  C35   C29  C28   104.84  3.000
 TIQ  O31   C29  C28   108.54  3.000
 TIQ  C32   O31  C29   114.12  3.000
 TIQ  H322  C32  H321  106.91  3.000
 TIQ  H322  C32  C33   107.88  3.000
 TIQ  H321  C32  C33   110.15  3.000
 TIQ  H322  C32  O31   111.79  3.000
 TIQ  H321  C32  O31   110.56  3.000
 TIQ  C33   C32  O31   109.49  3.000
 TIQ  H332  C33  H331  106.84  3.000
 TIQ  H332  C33  O34   111.85  3.000
 TIQ  H331  C33  O34   111.94  3.000
 TIQ  H332  C33  C32   109.17  3.000
 TIQ  H331  C33  C32   107.33  3.000
 TIQ  O34   C33  C32   109.56  3.000
 TIQ  H34   O34  C33   108.11  3.000
 TIQ  H35   C35  C38   111.67  3.000
 TIQ  H35   C35  O37   111.31  3.000
 TIQ  C38   C35  O37   111.04  3.000
 TIQ  H35   C35  C29   112.56  3.000
 TIQ  C38   C35  C29   102.45  3.000
 TIQ  O37   C35  C29   107.42  3.000
 TIQ  H37   O37  C35   108.02  3.000
 TIQ  H38   C38  O40   111.83  3.000
 TIQ  H38   C38  C35   108.11  3.000
 TIQ  O40   C38  C35   115.24  3.000
 TIQ  H38   C38  C26   108.84  3.000
 TIQ  O40   C38  C26   110.23  3.000
 TIQ  C35   C38  C26   102.03  3.000
 TIQ  H40   O40  C38   108.88  3.000
 TIQ  N42   C41  N25   129.59  3.000
 TIQ  N42   C41  C22   126.77  3.000
 TIQ  N25   C41  C22   103.65  3.000
 TIQ  C41   N42  C5    111.16  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
 TIQ  CONST_01  C22   C7   N6   C5      0.00   0.0  0
 TIQ  CONST_02  C22   C41  N42  C5      0.00   0.0  0
 TIQ  CONST_03  N25   C41  N42  C5    180.00   0.0  0
 TIQ  CONST_04  C41   N42  C5   N6      0.00   0.0  0
 TIQ  CONST_05  N23   C22  C7   N6    180.00   0.0  0
 TIQ  CONST_06  C41   C22  C7   N6      0.00   0.0  0
 TIQ  CONST_07  N42   C5   N6   C7      0.00   0.0  0
 TIQ  CONST_08  N24   N23  C22  C7    180.00   0.0  0
 TIQ  CONST_09  N25   C41  C22  C7    180.00   0.0  0
 TIQ  CONST_10  N42   C41  C22  C7      0.00   0.0  0
 TIQ  CONST_11  C17   C16  C15  C14     0.00   0.0  0
 TIQ  CONST_12  C17   C19  C21  C14     0.00   0.0  0
 TIQ  CONST_13  C19   C21  C14  C15     0.00   0.0  0
 TIQ  CONST_14  C19   C17  C16  C15     0.00   0.0  0
 TIQ  CONST_15  C21   C14  C15  C16     0.00   0.0  0
 TIQ  CONST_16  C21   C19  C17  C16     0.00   0.0  0
 TIQ  CONST_17  N25   N24  N23  C22     0.00   0.0  0
 TIQ  CONST_18  N24   N25  C41  C22     0.00   0.0  0
 TIQ  CONST_19  N25   C41  C22  N23     0.00   0.0  0
 TIQ  CONST_20  N42   C41  C22  N23   180.00   0.0  0
 TIQ  CONST_21  C41   N25  N24  N23     0.00   0.0  0
 TIQ  CONST_22  C41   C22  N23  N24     0.00   0.0  0
 TIQ  CONST_23  N42   C41  N25  N24   180.00   0.0  0
 TIQ  CONST_24  C16   C15  C14  C12   180.00   0.0  0
 TIQ  CONST_25  C19   C21  C14  C12   180.00   0.0  0
 TIQ  CONST_26  C26   N25  C41  C22   180.00   0.0  0
 TIQ  CONST_27  C26   N25  N24  N23   180.00   0.0  0
 TIQ  CONST_28  N42   C41  N25  C26     0.00   0.0  0
 TIQ  CONST_29  C7    N6   C5   S4    180.00   0.0  0
 TIQ  CONST_30  C41   N42  C5   S4    180.00   0.0  0
 TIQ  CONST_31  N8    C7   N6   C5    180.00   0.0  0
 TIQ  CONST_32  N23   C22  C7   N8      0.00   0.0  0
 TIQ  CONST_33  C41   C22  C7   N8    180.00   0.0  0
 TIQ  CONST_34  F20   C19  C21  C14   180.00   0.0  0
 TIQ  CONST_35  F18   C17  C16  C15   180.00   0.0  0
 TIQ  CONST_36  F20   C19  C17  C16   180.00   0.0  0
 TIQ  CONST_37  C21   C19  C17  F18   180.00   0.0  0
 TIQ  CONST_38  C9    N8   C7   N6      0.00   0.0  0
 TIQ  CONST_39  C22   C7   N8   C9    180.00   0.0  0
 TIQ  CONST_40  H15   C15  C14  C12     0.00   0.0  0
 TIQ  CONST_41  H21   C21  C14  C12     0.00   0.0  0
 TIQ  CONST_42  H16   C16  C15  C14   180.00   0.0  0
 TIQ  CONST_43  H8    N8   C7   N6    180.00   0.0  0
 TIQ  Var_01    C14   C12  C11  C9   -109.54  30.0  1
 TIQ  Var_02    C15   C14  C12  C9    144.20  30.0  2
 TIQ  Var_03    C11   C9   N8   C7    -71.19  30.0  3
 TIQ  Var_04    C12   C11  C9   N8   -106.78  30.0  1
 TIQ  Var_05    N6    C5   S4   C3      2.56  30.0  2
 TIQ  Var_06    C33   C32  O31  C29   178.10  30.0  3
 TIQ  Var_07    H31C  C3   S4   C5     64.66  30.0  1
 TIQ  Var_08    S4    C3   C2   C1   -178.96  30.0  3
 TIQ  Var_09    O34   C33  C32  O31    65.26  30.0  3
 TIQ  Var_10    H11C  C1   C2   C3     60.84  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
 TIQ  chir_03  C26  N25  C28  C38  positiv
 TIQ  chir_04  C29  O31  C28  C35  negativ
 TIQ  chir_05  C35  O37  C29  C38  positiv
 TIQ  chir_06  C38  O40  C35  C26  positiv
 TIQ  chir_07  C9   N8   C11  C12  both
 TIQ  chir_08  C12  C9   C11  C14  both

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
 TIQ  plan-1  C7   0.020
 TIQ  plan-1  N8   0.020
 TIQ  plan-1  C9   0.020
 TIQ  plan-1  H8   0.020
 TIQ  plan-2  C12  0.020
 TIQ  plan-2  C14  0.020
 TIQ  plan-2  C15  0.020
 TIQ  plan-2  C16  0.020
 TIQ  plan-2  C17  0.020
 TIQ  plan-2  F18  0.020
 TIQ  plan-2  C19  0.020
 TIQ  plan-2  F20  0.020
 TIQ  plan-2  C21  0.020
 TIQ  plan-2  H15  0.020
 TIQ  plan-2  H21  0.020
 TIQ  plan-2  H16  0.020
 TIQ  plan-3  S4   0.020
 TIQ  plan-3  C5   0.020
 TIQ  plan-3  N6   0.020
 TIQ  plan-3  C7   0.020
 TIQ  plan-3  N8   0.020
 TIQ  plan-3  C22  0.020
 TIQ  plan-3  N23  0.020
 TIQ  plan-3  N24  0.020
 TIQ  plan-3  N25  0.020
 TIQ  plan-3  C26  0.020
 TIQ  plan-3  C41  0.020
 TIQ  plan-3  N42  0.020

