# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Sun Apr  5 07:45:22 2020
#   Inital geometry file: a 162 line input string
#   Ligand name: 2-chloro-3-[(2-cyanopropan-2-yl)oxy]-N-{5-[{2-[(cyclopropylcarbonyl)amino][1,3]thiazolo[5,4-b]pyridin-5-yl}(methyl)amino]-2-fluorophenyl}benzamide
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CN(c1ccc(F)c(NC(=O)c2cccc(OC(C)(C)C#N)c2Cl)c1)c3ccc4nc(NC(=O)C5CC5)sc4n3
#
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
 0T2  0T2  2-chloro-3-[(2-cyanopropan-2-yl)oxy]-N-{5-[{2-[(cyclopropylcarbonyl)amino][1,3]thiazolo[5,4-b]pyridin-5-yl}(methyl)amino]-2-fluorophenyl}benzamide  ligand  64  40  .  2022-09-22  2023-02-02
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as OK (reasonable std)
;

data_comp_0T2
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
 0T2  C1   C   CH3   0  -0.555    0.8102   2.7964  -2.3249
 0T2  N2   N   NT    0  -0.596    1.5022   1.9955  -1.3337
 0T2  C3   C   CR6   0   0.311    0.8209   1.6550  -0.1445
 0T2  C4   C   CR16  0  -0.258    1.2676   2.1080   1.0940
 0T2  C5   C   CR16  0  -0.420    0.5724   1.7810   2.2453
 0T2  C6   C   CR6   0   0.495   -0.5831   1.0343   2.1449
 0T2  F7   F   F     0  -0.306   -1.2733   0.7346   3.2559
 0T2  C8   C   CR6   0   0.204   -1.0581   0.5752   0.9244
 0T2  N9   N   NH1   0  -0.729   -2.2251  -0.2005   0.8861
 0T2  C10  C   C     0   0.503   -3.2440  -0.0095   0.0119
 0T2  O11  O   O     0  -0.433   -3.2578   0.8473  -0.8469
 0T2  C12  C   CR6   0   0.002   -4.3611  -0.9923   0.1821
 0T2  C13  C   CR16  0  -0.285   -4.0876  -2.3541   0.1099
 0T2  C14  C   CR16  0  -0.228   -5.1119  -3.2814   0.2108
 0T2  C15  C   CR16  0  -0.323   -6.4173  -2.8581   0.3973
 0T2  C16  C   CR6   0   0.427   -6.7079  -1.5020   0.4714
 0T2  O17  O   O2    0  -0.478   -7.9662  -1.0558   0.7222
 0T2  C18  C   CT    0   0.101   -8.9326  -1.0517  -0.3292
 0T2  C19  C   CH3   0  -0.647  -10.0299  -0.0964   0.1204
 0T2  C20  C   CH3   0  -0.679   -8.3657  -0.6466  -1.6842
 0T2  C21  C   CSP   0   0.139   -9.5035  -2.4141  -0.4370
 0T2  N22  N   NS    0  -0.253   -9.9648  -3.4633  -0.5277
 0T2  C23  C   CR6   0  -0.179   -5.6762  -0.5722   0.3550
 0T2  CL2  CL  CL    0  -0.078   -6.0564   1.1018   0.5081
 0T2  C25  C   CR16  0  -0.325   -0.3280   0.8788  -0.2203
 0T2  C26  C   CR6   0   0.491    2.8351   1.7114  -1.4831
 0T2  C27  C   CR16  0  -0.390    3.5898   2.2843  -2.5344
 0T2  C28  C   CR16  0  -0.202    4.9234   1.9671  -2.6704
 0T2  C29  C   CR56  0   0.259    5.4973   1.0866  -1.7557
 0T2  N30  N   N     0  -0.444    6.7964   0.6471  -1.7050
 0T2  C31  C   CR5   0   0.297    6.9565  -0.1616  -0.7165
 0T2  N32  N   NH1   0  -0.716    8.1735  -0.7342  -0.4536
 0T2  C33  C   C     0   0.615    8.4298  -1.6031   0.5685
 0T2  O34  O   O     0  -0.462    7.5505  -1.9424   1.3412
 0T2  C35  C   CH1   0  -0.440    9.8260  -2.0769   0.6452
 0T2  C36  C   CH2   0  -0.461   10.3928  -2.3678   2.0130
 0T2  C37  C   CH2   0  -0.460   10.0601  -3.4939   1.1104
 0T2  S38  S   S2    0   0.202    5.5518  -0.4924   0.2771
 0T2  C39  C   CR56  0  -0.055    4.6536   0.5868  -0.7632
 0T2  N40  N   N     0  -0.465    3.3770   0.8631  -0.6132
 0T2  H1   H   HCH3  0   0.248    0.9179   2.3733  -3.3245
 0T2  H2   H   HCH3  0   0.271   -0.2493   2.8213  -2.0871
 0T2  H3   H   HCH3  0   0.247    1.1726   3.8280  -2.3448
 0T2  H4   H   HCR6  0   0.273    2.1592   2.7155   1.1636
 0T2  H5   H   HCR6  0   0.287    0.9100   2.1243   3.2142
 0T2  H6   H   HNH1  0   0.423   -2.3793  -0.8480   1.6447
 0T2  H7   H   HCR6  0   0.282   -3.0691  -2.6894  -0.0363
 0T2  H8   H   HCR6  0   0.279   -4.8935  -4.3385   0.1521
 0T2  H9   H   HCR6  0   0.287   -7.2097  -3.5864   0.5068
 0T2  H10  H   HCH3  0   0.264  -10.4368  -0.3866   1.0881
 0T2  H11  H   HCH3  0   0.262   -9.6153   0.9085   0.1964
 0T2  H12  H   HCH3  0   0.256  -10.8406  -0.0807  -0.6058
 0T2  H13  H   HCH3  0   0.276   -9.1634  -0.6543  -2.4252
 0T2  H14  H   HCH3  0   0.263   -7.9649   0.3647  -1.6280
 0T2  H15  H   HCH3  0   0.263   -7.5825  -1.3199  -2.0302
 0T2  H16  H   HCR6  0   0.286   -0.6500   0.4960  -1.1787
 0T2  H17  H   HCR6  0   0.284    3.1384   2.9787  -3.2271
 0T2  H18  H   HCR6  0   0.275    5.5130   2.4026  -3.4667
 0T2  H19  H   HNH1  0   0.429    8.9198  -0.4681  -1.0814
 0T2  H20  H   HCH1  0   0.293   10.5104  -1.6845  -0.0975
 0T2  H21  H   HCH2  0   0.271   11.4321  -2.1112   2.1659
 0T2  H22  H   HCH2  0   0.265    9.7482  -2.1872   2.8632
 0T2  H23  H   HCH2  0   0.265    9.1853  -4.0891   1.3367
 0T2  H24  H   HCH2  0   0.271   10.8647  -4.0301   0.6260

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
 0T2  C20  C18  single    1.524  0.020  1.524
 0T2  C19  C18  single    1.523  0.020  1.523
 0T2  N22  C21  triple    1.150  0.020  1.150
 0T2  C18  C21  single    1.481  0.020  1.481
 0T2  C18  O17  single    1.428  0.020  1.428
 0T2  O17  C16  single    1.358  0.020  1.358
 0T2  C16  C15  aromatic  1.389  0.020  1.389
 0T2  C16  C23  aromatic  1.394  0.020  1.394
 0T2  C15  C14  aromatic  1.385  0.020  1.385
 0T2  CL2  C23  single    1.723  0.020  1.723
 0T2  C23  C12  aromatic  1.391  0.020  1.391
 0T2  C14  C13  aromatic  1.385  0.020  1.385
 0T2  C12  C13  aromatic  1.391  0.020  1.391
 0T2  C12  C10  single    1.498  0.020  1.498
 0T2  O11  C10  double    1.213  0.020  1.213
 0T2  C10  N9   single    1.356  0.020  1.356
 0T2  N9   C8   single    1.402  0.020  1.402
 0T2  C8   C25  aromatic  1.391  0.020  1.391
 0T2  C8   C6   aromatic  1.388  0.020  1.388
 0T2  C25  C3   aromatic  1.389  0.020  1.389
 0T2  F7   C6   single    1.342  0.020  1.342
 0T2  C6   C5   aromatic  1.379  0.020  1.379
 0T2  C3   N2   single    1.412  0.020  1.412
 0T2  C3   C4   aromatic  1.392  0.020  1.392
 0T2  C27  C28  aromatic  1.378  0.020  1.378
 0T2  C27  C26  aromatic  1.415  0.020  1.415
 0T2  C1   N2   single    1.450  0.020  1.450
 0T2  N2   C26  single    1.371  0.020  1.371
 0T2  C28  C29  aromatic  1.393  0.020  1.393
 0T2  C26  N40  aromatic  1.330  0.020  1.330
 0T2  N40  C39  aromatic  1.315  0.020  1.315
 0T2  C29  C39  aromatic  1.395  0.020  1.395
 0T2  C29  N30  aromatic  1.372  0.020  1.372
 0T2  C39  S38  aromatic  1.747  0.020  1.747
 0T2  N30  C31  aromatic  1.287  0.020  1.287
 0T2  C5   C4   aromatic  1.384  0.020  1.384
 0T2  C31  S38  aromatic  1.752  0.020  1.752
 0T2  C31  N32  single    1.370  0.020  1.370
 0T2  C37  C36  single    1.481  0.020  1.481
 0T2  C37  C35  single    1.510  0.020  1.510
 0T2  N32  C33  single    1.366  0.020  1.366
 0T2  O34  C33  double    1.219  0.020  1.219
 0T2  C36  C35  single    1.509  0.020  1.509
 0T2  C33  C35  single    1.476  0.020  1.476
 0T2  C1   H1   single    0.970  0.020  1.090
 0T2  C1   H2   single    0.970  0.020  1.090
 0T2  C1   H3   single    0.970  0.020  1.090
 0T2  C4   H4   single    0.930  0.020  1.080
 0T2  C5   H5   single    0.930  0.020  1.080
 0T2  N9   H6   single    0.860  0.020  1.020
 0T2  C13  H7   single    0.930  0.020  1.080
 0T2  C14  H8   single    0.930  0.020  1.080
 0T2  C15  H9   single    0.930  0.020  1.080
 0T2  C19  H10  single    0.970  0.020  1.090
 0T2  C19  H11  single    0.970  0.020  1.090
 0T2  C19  H12  single    0.970  0.020  1.090
 0T2  C20  H13  single    0.970  0.020  1.090
 0T2  C20  H14  single    0.970  0.020  1.090
 0T2  C20  H15  single    0.970  0.020  1.090
 0T2  C25  H16  single    0.930  0.020  1.080
 0T2  C27  H17  single    0.930  0.020  1.080
 0T2  C28  H18  single    0.930  0.020  1.080
 0T2  N32  H19  single    0.860  0.020  1.020
 0T2  C35  H20  single    0.970  0.020  1.090
 0T2  C36  H21  single    0.970  0.020  1.090
 0T2  C36  H22  single    0.970  0.020  1.090
 0T2  C37  H23  single    0.970  0.020  1.090
 0T2  C37  H24  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
 0T2  H3   C1   H2   107.80  3.000
 0T2  H3   C1   H1   108.45  3.000
 0T2  H2   C1   H1   107.81  3.000
 0T2  H3   C1   N2   112.04  3.000
 0T2  H2   C1   N2   109.18  3.000
 0T2  H1   C1   N2   111.41  3.000
 0T2  C26  N2   C3   120.72  3.000
 0T2  C26  N2   C1   120.26  3.000
 0T2  C3   N2   C1   118.59  3.000
 0T2  C25  C3   C4   119.73  3.000
 0T2  C4   C3   N2   121.05  3.000
 0T2  C25  C3   N2   119.21  3.000
 0T2  H4   C4   C5   119.57  3.000
 0T2  H4   C4   C3   120.30  3.000
 0T2  C5   C4   C3   120.13  3.000
 0T2  H5   C5   C6   119.89  3.000
 0T2  H5   C5   C4   120.88  3.000
 0T2  C6   C5   C4   119.22  3.000
 0T2  C8   C6   F7   118.57  3.000
 0T2  F7   C6   C5   119.45  3.000
 0T2  C8   C6   C5   121.99  3.000
 0T2  C25  C8   N9   122.36  3.000
 0T2  C25  C8   C6   118.15  3.000
 0T2  N9   C8   C6   119.47  3.000
 0T2  H6   N9   C10  117.39  3.000
 0T2  H6   N9   C8   117.50  3.000
 0T2  C10  N9   C8   124.41  3.000
 0T2  C12  C10  O11  122.38  3.000
 0T2  O11  C10  N9   124.36  3.000
 0T2  C12  C10  N9   113.25  3.000
 0T2  C23  C12  C13  119.21  3.000
 0T2  C13  C12  C10  119.34  3.000
 0T2  C23  C12  C10  121.40  3.000
 0T2  H7   C13  C14  119.89  3.000
 0T2  H7   C13  C12  119.70  3.000
 0T2  C14  C13  C12  120.41  3.000
 0T2  H8   C14  C15  119.78  3.000
 0T2  H8   C14  C13  120.08  3.000
 0T2  C15  C14  C13  120.14  3.000
 0T2  H9   C15  C16  119.91  3.000
 0T2  H9   C15  C14  119.88  3.000
 0T2  C16  C15  C14  120.19  3.000
 0T2  C23  C16  O17  118.81  3.000
 0T2  C23  C16  C15  119.48  3.000
 0T2  O17  C16  C15  121.63  3.000
 0T2  C18  O17  C16  119.47  3.000
 0T2  C21  C18  C20  108.86  3.000
 0T2  C21  C18  C19  108.71  3.000
 0T2  C20  C18  C19  111.34  3.000
 0T2  C21  C18  O17  108.17  3.000
 0T2  C19  C18  O17  105.79  3.000
 0T2  C20  C18  O17  113.81  3.000
 0T2  H12  C19  H11  108.46  3.000
 0T2  H12  C19  H10  108.56  3.000
 0T2  H11  C19  H10  109.02  3.000
 0T2  H12  C19  C18  110.41  3.000
 0T2  H11  C19  C18  108.96  3.000
 0T2  H10  C19  C18  111.36  3.000
 0T2  H15  C20  H14  109.01  3.000
 0T2  H15  C20  H13  107.84  3.000
 0T2  H14  C20  H13  108.14  3.000
 0T2  H15  C20  C18  112.68  3.000
 0T2  H14  C20  C18  109.74  3.000
 0T2  H13  C20  C18  109.32  3.000
 0T2  N22  C21  C18  180.00  3.000
 0T2  CL2  C23  C16  118.51  3.000
 0T2  CL2  C23  C12  120.85  3.000
 0T2  C16  C23  C12  120.57  3.000
 0T2  H16  C25  C8   119.73  3.000
 0T2  H16  C25  C3   119.52  3.000
 0T2  C8   C25  C3   120.75  3.000
 0T2  N40  C26  C27  121.78  3.000
 0T2  N40  C26  N2   117.19  3.000
 0T2  C27  C26  N2   121.03  3.000
 0T2  H17  C27  C28  119.31  3.000
 0T2  H17  C27  C26  120.93  3.000
 0T2  C28  C27  C26  119.76  3.000
 0T2  H18  C28  C29  120.86  3.000
 0T2  H18  C28  C27  120.49  3.000
 0T2  C29  C28  C27  118.65  3.000
 0T2  C39  C29  N30  115.56  3.000
 0T2  N30  C29  C28  128.06  3.000
 0T2  C39  C29  C28  116.38  3.000
 0T2  C31  N30  C29  110.32  3.000
 0T2  S38  C31  N32  121.62  3.000
 0T2  N32  C31  N30  121.36  3.000
 0T2  S38  C31  N30  117.03  3.000
 0T2  H19  N32  C33  119.58  3.000
 0T2  H19  N32  C31  115.24  3.000
 0T2  C33  N32  C31  125.17  3.000
 0T2  C35  C33  O34  124.06  3.000
 0T2  C35  C33  N32  114.86  3.000
 0T2  O34  C33  N32  121.08  3.000
 0T2  H20  C35  C37  116.95  3.000
 0T2  H20  C35  C36  117.00  3.000
 0T2  C37  C35  C36   58.77  3.000
 0T2  H20  C35  C33  116.46  3.000
 0T2  C36  C35  C33  117.65  3.000
 0T2  C37  C35  C33  117.64  3.000
 0T2  H22  C36  H21  114.95  3.000
 0T2  H22  C36  C37  118.16  3.000
 0T2  H21  C36  C37  118.84  3.000
 0T2  H22  C36  C35  117.15  3.000
 0T2  H21  C36  C35  116.32  3.000
 0T2  C37  C36  C35   60.64  3.000
 0T2  H24  C37  H23  114.99  3.000
 0T2  H24  C37  C36  118.88  3.000
 0T2  H23  C37  C36  118.19  3.000
 0T2  H24  C37  C35  116.27  3.000
 0T2  H23  C37  C35  117.09  3.000
 0T2  C36  C37  C35   60.59  3.000
 0T2  C39  S38  C31   87.59  3.000
 0T2  N40  C39  S38  124.12  3.000
 0T2  S38  C39  C29  109.51  3.000
 0T2  N40  C39  C29  126.37  3.000
 0T2  C39  N40  C26  117.06  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
 0T2  CONST_01  C6   C8   C25  C3      0.00   0.0  0
 0T2  CONST_02  C6   C5   C4   C3      0.00   0.0  0
 0T2  CONST_03  C8   C25  C3   C4      0.00   0.0  0
 0T2  CONST_04  C8   C6   C5   C4      0.00   0.0  0
 0T2  CONST_05  C25  C8   C6   C5      0.00   0.0  0
 0T2  CONST_06  C25  C3   C4   C5      0.00   0.0  0
 0T2  CONST_07  C15  C16  C23  C12     0.00   0.0  0
 0T2  CONST_08  C15  C14  C13  C12     0.00   0.0  0
 0T2  CONST_09  C16  C15  C14  C13     0.00   0.0  0
 0T2  CONST_10  C16  C23  C12  C13     0.00   0.0  0
 0T2  CONST_11  C23  C16  C15  C14     0.00   0.0  0
 0T2  CONST_12  C23  C12  C13  C14     0.00   0.0  0
 0T2  CONST_13  C29  C28  C27  C26     0.00   0.0  0
 0T2  CONST_14  C29  C39  N40  C26     0.00   0.0  0
 0T2  CONST_15  S38  C39  N40  C26   180.00   0.0  0
 0T2  CONST_16  C39  C29  C28  C27     0.00   0.0  0
 0T2  CONST_17  N30  C29  C28  C27   180.00   0.0  0
 0T2  CONST_18  C39  N40  C26  C27     0.00   0.0  0
 0T2  CONST_19  N40  C26  C27  C28     0.00   0.0  0
 0T2  CONST_20  N40  C39  C29  C28     0.00   0.0  0
 0T2  CONST_21  S38  C39  C29  C28   180.00   0.0  0
 0T2  CONST_22  C31  N30  C29  C28   180.00   0.0  0
 0T2  CONST_23  C31  S38  C39  C29     0.00   0.0  0
 0T2  CONST_24  S38  C31  N30  C29     0.00   0.0  0
 0T2  CONST_25  N40  C39  C29  N30   180.00   0.0  0
 0T2  CONST_26  S38  C39  C29  N30     0.00   0.0  0
 0T2  CONST_27  C39  S38  C31  N30     0.00   0.0  0
 0T2  CONST_28  C39  C29  N30  C31     0.00   0.0  0
 0T2  CONST_29  N40  C39  S38  C31   180.00   0.0  0
 0T2  CONST_30  C8   C25  C3   N2    180.00   0.0  0
 0T2  CONST_31  C5   C4   C3   N2    180.00   0.0  0
 0T2  CONST_32  C28  C27  C26  N2    180.00   0.0  0
 0T2  CONST_33  C39  N40  C26  N2    180.00   0.0  0
 0T2  CONST_34  N9   C8   C25  C3    180.00   0.0  0
 0T2  CONST_35  F7   C6   C5   C4    180.00   0.0  0
 0T2  CONST_36  N9   C8   C6   C5    180.00   0.0  0
 0T2  CONST_37  C25  C8   C6   F7    180.00   0.0  0
 0T2  CONST_38  C16  C23  C12  C10   180.00   0.0  0
 0T2  CONST_39  C14  C13  C12  C10   180.00   0.0  0
 0T2  CONST_40  O17  C16  C23  C12   180.00   0.0  0
 0T2  CONST_41  CL2  C23  C12  C13   180.00   0.0  0
 0T2  CONST_42  O17  C16  C15  C14   180.00   0.0  0
 0T2  CONST_43  CL2  C23  C16  C15   180.00   0.0  0
 0T2  CONST_44  N32  C31  N30  C29   180.00   0.0  0
 0T2  CONST_45  C39  S38  C31  N32   180.00   0.0  0
 0T2  CONST_46  H5   C5   C4   C3    180.00   0.0  0
 0T2  CONST_47  H16  C25  C3   C4    180.00   0.0  0
 0T2  CONST_48  H4   C4   C5   C6    180.00   0.0  0
 0T2  CONST_49  H8   C14  C13  C12   180.00   0.0  0
 0T2  CONST_50  H9   C15  C14  C13   180.00   0.0  0
 0T2  CONST_51  H7   C13  C14  C15   180.00   0.0  0
 0T2  CONST_52  H18  C28  C27  C26   180.00   0.0  0
 0T2  CONST_53  H17  C27  C28  C29   180.00   0.0  0
 0T2  CONST_54  C12  C10  N9   C8    180.00   0.0  0
 0T2  CONST_55  C35  C33  N32  C31   180.00   0.0  0
 0T2  CONST_58  C33  N32  C31  N30   180.00   0.0  0
 0T2  CONST_59  S38  C31  N32  C33     0.00   0.0  0
 0T2  CONST_61  H19  N32  C31  N30     0.00   0.0  0
 0T2  CONST_62  O11  C10  N9   C8      0.00   0.0  0
 0T2  CONST_63  O34  C33  N32  C31     0.00   0.0  0
 0T2  Var_01    C27  C26  N2   C3   -166.75  30.0  2
 0T2  Var_02    C26  N2   C3   C4     56.08  30.0  2
 0T2  Var_03    C36  C37  C35  C33  -107.17  30.0  1
 0T2  Var_04    H21  C36  C37  C35  -105.72  30.0  1
 0T2  Var_05    C23  C12  C10  N9    126.54  30.0  1
 0T2  Var_06    C23  C16  O17  C18   105.24  30.0  2
 0T2  Var_07    C37  C35  C33  N32  -145.42  30.0  3
 0T2  Var_08    C20  C18  O17  C16   -38.88  30.0  3
 0T2  Var_09    H1   C1   N2   C3   -132.39  30.0  3
 0T2  Var_10    H13  C20  C18  O17  -179.19  30.0  3
 0T2  Var_11    H10  C19  C18  O17   -55.99  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
 0T2  chir_01  C35  C37  C36  C33  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
 0T2  plan-1  N2   0.020
 0T2  plan-1  C3   0.020
 0T2  plan-1  C4   0.020
 0T2  plan-1  C5   0.020
 0T2  plan-1  C6   0.020
 0T2  plan-1  F7   0.020
 0T2  plan-1  C8   0.020
 0T2  plan-1  N9   0.020
 0T2  plan-1  C25  0.020
 0T2  plan-1  H4   0.020
 0T2  plan-1  H5   0.020
 0T2  plan-1  H16  0.020
 0T2  plan-2  C10  0.020
 0T2  plan-2  C12  0.020
 0T2  plan-2  C13  0.020
 0T2  plan-2  C14  0.020
 0T2  plan-2  C15  0.020
 0T2  plan-2  C16  0.020
 0T2  plan-2  O17  0.020
 0T2  plan-2  C23  0.020
 0T2  plan-2  CL2  0.020
 0T2  plan-2  H7   0.020
 0T2  plan-2  H8   0.020
 0T2  plan-2  H9   0.020
 0T2  plan-3  N2   0.020
 0T2  plan-3  C26  0.020
 0T2  plan-3  C27  0.020
 0T2  plan-3  C28  0.020
 0T2  plan-3  C29  0.020
 0T2  plan-3  N30  0.020
 0T2  plan-3  C31  0.020
 0T2  plan-3  N32  0.020
 0T2  plan-3  S38  0.020
 0T2  plan-3  C39  0.020
 0T2  plan-3  N40  0.020
 0T2  plan-3  H17  0.020
 0T2  plan-3  H18  0.020
 0T2  plan-4  C31  0.020
 0T2  plan-4  N32  0.020
 0T2  plan-4  C33  0.020
 0T2  plan-4  O34  0.020
 0T2  plan-4  C35  0.020
 0T2  plan-4  H19  0.020
 0T2  plan-5  C8   0.020
 0T2  plan-5  N9   0.020
 0T2  plan-5  C10  0.020
 0T2  plan-5  O11  0.020
 0T2  plan-5  C12  0.020
 0T2  plan-5  H6   0.020

