# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Fri Mar 18 09:33:04 2022
#   Inital geometry file: a 155 line input string
#   Ligand name: 1-{[5-(5-chlorothiophen-2-yl)isoxazol-3-yl]methyl}-3-cyano-7-methyl-N-[1-(1-methylethyl)piperidin-4-yl]-1H-indole-2-carboxamide
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CC(C)N1CCC(CC1)NC(=O)c2n(Cc3cc(on3)c4sc(Cl)cc4)c5c(C)cccc5c2C#N
#
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
 IIB  IIB  1-{[5-(5-chlorothiophen-2-yl)isoxazol-3-yl]methyl}-3-cyano-7-methyl-N-[1-(1-methylethyl)piperidin-4-yl]-1H-indole-2-carboxamide  ligand  64  36  .  2022-03-22  2022-03-22
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as OK
;

data_comp_IIB
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
 IIB  C1    C   CR16  0  -0.337  -3.1498  -5.0669   0.8703
 IIB  C2    C   CR6   0   0.110  -2.1553  -4.1709   1.2278
 IIB  C3    C   CR56  0   0.313  -2.2894  -2.8740   0.6981
 IIB  C4    C   CR56  0   0.141  -3.3760  -2.5291  -0.1281
 IIB  C5    C   CR16  0  -0.373  -4.3596  -3.4611  -0.4630
 IIB  C6    C   CR16  0  -0.245  -4.2328  -4.7321   0.0451
 IIB  N7    N   NR5   0  -0.600  -1.5010  -1.7436   0.8352
 IIB  C8    C   CR5   0   0.301  -2.0438  -0.7233   0.1249
 IIB  C9    C   CR5   0  -0.102  -3.2026  -1.1559  -0.4791
 IIB  C10   C   C     0   0.511  -1.3799   0.6020  -0.0351
 IIB  N11   N   NH1   0  -0.642  -2.2190   1.6386   0.0374
 IIB  C12   C   CH1   0  -0.073  -1.8345   3.0140  -0.2231
 IIB  C13   C   CH2   0  -0.426  -1.2618   3.7047   1.0081
 IIB  C14   C   CH2   0  -0.290  -0.9758   5.1730   0.7217
 IIB  N15   N   NT    0  -0.424  -2.1823   5.8603   0.2914
 IIB  C16   C   CH2   0  -0.293  -2.6757   5.2532  -0.9346
 IIB  C17   C   CH2   0  -0.449  -3.0380   3.7908  -0.7343
 IIB  C27   C   CH1   0  -0.046  -2.0627   7.3160   0.1467
 IIB  C28   C   CH3   0  -0.660  -3.4486   7.9578   0.2043
 IIB  C32   C   CH3   0  -0.698  -1.1891   7.9566   1.2199
 IIB  C37   C   CH2   0  -0.410  -0.2681  -1.6352   1.5837
 IIB  C38   C   CR5   0   0.259   0.9289  -2.0414   0.7912
 IIB  N41   N   N     0  -0.156   0.8175  -2.6112  -0.3709
 IIB  O42   O   O     0  -0.346   2.0889  -2.8726  -0.7879
 IIB  C43   C   CR5   0   0.499   2.9601  -2.4588   0.1368
 IIB  C44   C   CR15  0  -0.520   2.2825  -1.9148   1.1812
 IIB  C45   C   CR5   0  -0.298   4.3593  -2.6593  -0.1348
 IIB  S46   S   S2    0   0.312   5.5505  -2.1183   0.9916
 IIB  C47   C   CR5   0  -0.246   6.8094  -2.7073  -0.0165
 IIB  C48   C   CR15  0  -0.115   6.3470  -3.2875  -1.1565
 IIB  C49   C   CR15  0  -0.195   4.9340  -3.2584  -1.2221
 IIB  CL50  CL  CL    0  -0.061   8.4346  -2.5313   0.4602
 IIB  O56   O   O     0  -0.461  -0.1828   0.6819  -0.2632
 IIB  C7    C   CSP   0  -0.062  -4.0401  -0.4129  -1.3344
 IIB  N1    N   NS    0  -0.247  -4.7495   0.1643  -2.0385
 IIB  C11   C   CH3   0  -0.762  -1.0416  -4.6310   2.1229
 IIB  H1    H   HCR6  0   0.256  -3.0853  -6.0790   1.2506
 IIB  H5    H   HCR6  0   0.255  -5.1909  -3.1880  -1.1004
 IIB  H6    H   HCR6  0   0.260  -4.9701  -5.4879  -0.1906
 IIB  H11   H   HNH1  0   0.412  -3.1560   1.4792   0.3758
 IIB  H12   H   HCH1  0   0.248  -1.0702   2.9986  -1.0057
 IIB  H131  H   HCH2  0   0.223  -1.9782   3.6308   1.8318
 IIB  H132  H   HCH2  0   0.242  -0.3417   3.2095   1.3250
 IIB  H141  H   HCH2  0   0.188  -0.1675   5.2489  -0.0285
 IIB  H142  H   HCH2  0   0.250  -0.5998   5.6251   1.6378
 IIB  H161  H   HCH2  0   0.244  -3.5615   5.7860  -1.2789
 IIB  H162  H   HCH2  0   0.194  -1.9283   5.3361  -1.7449
 IIB  H171  H   HCH2  0   0.229  -3.8593   3.7202  -0.0133
 IIB  H172  H   HCH2  0   0.248  -3.3899   3.3668  -1.6774
 IIB  H27   H   HCH1  0   0.190  -1.6100   7.5585  -0.8308
 IIB  H281  H   HCH3  0   0.223  -3.3783   9.0294   0.0146
 IIB  H282  H   HCH3  0   0.231  -4.1412   7.5480  -0.5299
 IIB  H283  H   HCH3  0   0.217  -3.8882   7.8152   1.1932
 IIB  H321  H   HCH3  0   0.239  -1.2533   9.0415   1.1337
 IIB  H322  H   HCH3  0   0.223  -1.5269   7.6843   2.2219
 IIB  H323  H   HCH3  0   0.237  -0.1369   7.6894   1.1297
 IIB  H371  H   HCH2  0   0.318  -0.1437  -0.6154   1.9413
 IIB  H372  H   HCH2  0   0.314  -0.3367  -2.2480   2.4794
 IIB  H44   H   HCR5  0   0.294   2.6712  -1.4866   2.0902
 IIB  H48   H   HCR5  0   0.297   6.9831  -3.7175  -1.9154
 IIB  H49   H   HCR5  0   0.286   4.3724  -3.6712  -2.0475
 IIB  H111  H   HCH3  0   0.256  -1.0637  -4.1364   3.0949
 IIB  H112  H   HCH3  0   0.270  -1.1358  -5.6993   2.3094
 IIB  H113  H   HCH3  0   0.253  -0.0573  -4.4665   1.6836

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
 IIB  C1   C2    aromatic  1.385  0.020  1.385
 IIB  C1   C6    aromatic  1.402  0.020  1.402
 IIB  C1   H1    single    0.930  0.020  1.080
 IIB  C2   C3    aromatic  1.407  0.020  1.407
 IIB  C2   C11   single    1.501  0.020  1.501
 IIB  C3   C4    aromatic  1.408  0.020  1.408
 IIB  C3   N7    aromatic  1.385  0.020  1.385
 IIB  C4   C5    aromatic  1.396  0.020  1.396
 IIB  C4   C9    aromatic  1.428  0.020  1.428
 IIB  C5   C6    aromatic  1.375  0.020  1.375
 IIB  C5   H5    single    0.930  0.020  1.080
 IIB  C6   H6    single    0.930  0.020  1.080
 IIB  N7   C8    aromatic  1.357  0.020  1.357
 IIB  N7   C37   single    1.446  0.020  1.446
 IIB  C8   C9    aromatic  1.377  0.020  1.377
 IIB  C8   C10   single    1.491  0.020  1.491
 IIB  C9   C7    single    1.409  0.020  1.409
 IIB  C10  N11   single    1.336  0.020  1.336
 IIB  C10  O56   double    1.221  0.020  1.221
 IIB  N11  C12   single    1.452  0.020  1.452
 IIB  N11  H11   single    0.860  0.020  1.020
 IIB  C12  C13   single    1.523  0.020  1.523
 IIB  C12  C17   single    1.521  0.020  1.521
 IIB  C12  H12   single    0.970  0.020  1.090
 IIB  C13  C14   single    1.523  0.020  1.523
 IIB  C13  H131  single    0.970  0.020  1.090
 IIB  C13  H132  single    0.970  0.020  1.090
 IIB  C14  N15   single    1.454  0.020  1.454
 IIB  C14  H141  single    0.970  0.020  1.090
 IIB  C14  H142  single    0.970  0.020  1.090
 IIB  N15  C16   single    1.454  0.020  1.454
 IIB  N15  C27   single    1.468  0.020  1.468
 IIB  C16  C17   single    1.520  0.020  1.520
 IIB  C16  H161  single    0.970  0.020  1.090
 IIB  C16  H162  single    0.970  0.020  1.090
 IIB  C17  H171  single    0.970  0.020  1.090
 IIB  C17  H172  single    0.970  0.020  1.090
 IIB  C27  C28   single    1.528  0.020  1.528
 IIB  C27  C32   single    1.525  0.020  1.525
 IIB  C27  H27   single    0.970  0.020  1.090
 IIB  C28  H281  single    0.970  0.020  1.090
 IIB  C28  H282  single    0.970  0.020  1.090
 IIB  C28  H283  single    0.970  0.020  1.090
 IIB  C32  H321  single    0.970  0.020  1.090
 IIB  C32  H322  single    0.970  0.020  1.090
 IIB  C32  H323  single    0.970  0.020  1.090
 IIB  C37  C38   single    1.492  0.020  1.492
 IIB  C37  H371  single    0.970  0.020  1.090
 IIB  C37  H372  single    0.970  0.020  1.090
 IIB  C38  N41   aromatic  1.299  0.020  1.299
 IIB  C38  C44   aromatic  1.414  0.020  1.414
 IIB  N41  O42   aromatic  1.363  0.020  1.363
 IIB  O42  C43   aromatic  1.336  0.020  1.336
 IIB  C43  C44   aromatic  1.359  0.020  1.359
 IIB  C43  C45   single    1.439  0.020  1.439
 IIB  C44  H44   single    0.930  0.020  1.080
 IIB  C45  S46   aromatic  1.726  0.020  1.726
 IIB  C45  C49   aromatic  1.368  0.020  1.368
 IIB  S46  C47   aromatic  1.717  0.020  1.717
 IIB  C47  C48   aromatic  1.360  0.020  1.360
 IIB  C47  CL50  single    1.703  0.020  1.703
 IIB  C48  C49   aromatic  1.415  0.020  1.415
 IIB  C48  H48   single    0.930  0.020  1.080
 IIB  C49  H49   single    0.930  0.020  1.080
 IIB  C7   N1    triple    1.154  0.020  1.154
 IIB  C11  H111  single    0.970  0.020  1.090
 IIB  C11  H112  single    0.970  0.020  1.090
 IIB  C11  H113  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
 IIB  H1    C1   C6    118.41  3.000
 IIB  H1    C1   C2    118.10  3.000
 IIB  C6    C1   C2    123.49  3.000
 IIB  C11   C2   C3    125.28  3.000
 IIB  C11   C2   C1    119.22  3.000
 IIB  C3    C2   C1    115.50  3.000
 IIB  N7    C3   C4    107.31  3.000
 IIB  N7    C3   C2    131.35  3.000
 IIB  C4    C3   C2    121.34  3.000
 IIB  C9    C4   C5    131.96  3.000
 IIB  C9    C4   C3    106.63  3.000
 IIB  C5    C4   C3    121.41  3.000
 IIB  H5    C5   C6    121.45  3.000
 IIB  H5    C5   C4    120.93  3.000
 IIB  C6    C5   C4    117.62  3.000
 IIB  H6    C6   C5    120.17  3.000
 IIB  H6    C6   C1    119.19  3.000
 IIB  C5    C6   C1    120.64  3.000
 IIB  C37   N7   C8    123.76  3.000
 IIB  C37   N7   C3    126.70  3.000
 IIB  C8    N7   C3    109.53  3.000
 IIB  C10   C8   C9    127.39  3.000
 IIB  C10   C8   N7    123.13  3.000
 IIB  C9    C8   N7    109.28  3.000
 IIB  C7    C9   C8    126.94  3.000
 IIB  C7    C9   C4    125.75  3.000
 IIB  C8    C9   C4    107.25  3.000
 IIB  O56   C10  N11   125.11  3.000
 IIB  O56   C10  C8    120.98  3.000
 IIB  N11   C10  C8    113.85  3.000
 IIB  H11   N11  C12   117.13  3.000
 IIB  H11   N11  C10   118.62  3.000
 IIB  C12   N11  C10   123.99  3.000
 IIB  H12   C12  C17   108.64  3.000
 IIB  H12   C12  C13   108.78  3.000
 IIB  C17   C12  C13   109.72  3.000
 IIB  H12   C12  N11   107.46  3.000
 IIB  C17   C12  N11   109.55  3.000
 IIB  C13   C12  N11   112.59  3.000
 IIB  H132  C13  H131  107.61  3.000
 IIB  H132  C13  C14   109.49  3.000
 IIB  H131  C13  C14   109.25  3.000
 IIB  H132  C13  C12   110.22  3.000
 IIB  H131  C13  C12   109.37  3.000
 IIB  C14   C13  C12   110.84  3.000
 IIB  H142  C14  H141  106.86  3.000
 IIB  H142  C14  N15   109.85  3.000
 IIB  H141  C14  N15   111.93  3.000
 IIB  H142  C14  C13   107.88  3.000
 IIB  H141  C14  C13   109.33  3.000
 IIB  N15   C14  C13   110.83  3.000
 IIB  C27   N15  C16   111.01  3.000
 IIB  C27   N15  C14   115.50  3.000
 IIB  C16   N15  C14   109.50  3.000
 IIB  H162  C16  H161  106.34  3.000
 IIB  H162  C16  C17   109.26  3.000
 IIB  H161  C16  C17   108.56  3.000
 IIB  H162  C16  N15   110.93  3.000
 IIB  H161  C16  N15   109.76  3.000
 IIB  C17   C16  N15   111.80  3.000
 IIB  H172  C17  H171  107.56  3.000
 IIB  H172  C17  C16   109.66  3.000
 IIB  H171  C17  C16   109.12  3.000
 IIB  H172  C17  C12   110.30  3.000
 IIB  H171  C17  C12   109.83  3.000
 IIB  C16   C17  C12   110.31  3.000
 IIB  H27   C27  C32   107.21  3.000
 IIB  H27   C27  C28   108.24  3.000
 IIB  C32   C27  C28   108.45  3.000
 IIB  H27   C27  N15   109.78  3.000
 IIB  C32   C27  N15   113.20  3.000
 IIB  C28   C27  N15   109.81  3.000
 IIB  H283  C28  H282  107.78  3.000
 IIB  H283  C28  H281  108.17  3.000
 IIB  H282  C28  H281  107.06  3.000
 IIB  H283  C28  C27   110.15  3.000
 IIB  H282  C28  C27   113.15  3.000
 IIB  H281  C28  C27   110.35  3.000
 IIB  H323  C32  H322  108.28  3.000
 IIB  H323  C32  H321  107.13  3.000
 IIB  H322  C32  H321  107.60  3.000
 IIB  H323  C32  C27   113.08  3.000
 IIB  H322  C32  C27   111.34  3.000
 IIB  H321  C32  C27   109.19  3.000
 IIB  H372  C37  H371  105.35  3.000
 IIB  H372  C37  C38   109.56  3.000
 IIB  H371  C37  C38   109.76  3.000
 IIB  H372  C37  N7    109.28  3.000
 IIB  H371  C37  N7    109.74  3.000
 IIB  C38   C37  N7    112.87  3.000
 IIB  C44   C38  N41   111.59  3.000
 IIB  C44   C38  C37   126.66  3.000
 IIB  N41   C38  C37   121.73  3.000
 IIB  O42   N41  C38   106.13  3.000
 IIB  C43   O42  N41   109.70  3.000
 IIB  C45   C43  C44   133.29  3.000
 IIB  C45   C43  O42   117.40  3.000
 IIB  C44   C43  O42   109.32  3.000
 IIB  H44   C44  C43   128.89  3.000
 IIB  H44   C44  C38   127.84  3.000
 IIB  C43   C44  C38   103.27  3.000
 IIB  C49   C45  S46   111.46  3.000
 IIB  C49   C45  C43   128.27  3.000
 IIB  S46   C45  C43   120.27  3.000
 IIB  C47   S46  C45    90.88  3.000
 IIB  CL50  C47  C48   127.10  3.000
 IIB  CL50  C47  S46   120.00  3.000
 IIB  C48   C47  S46   112.90  3.000
 IIB  H48   C48  C49   124.34  3.000
 IIB  H48   C48  C47   123.97  3.000
 IIB  C49   C48  C47   111.69  3.000
 IIB  H49   C49  C48   123.15  3.000
 IIB  H49   C49  C45   123.79  3.000
 IIB  C48   C49  C45   113.06  3.000
 IIB  N1    C7   C9    180.00  3.000
 IIB  H113  C11  H112  107.16  3.000
 IIB  H113  C11  H111  107.99  3.000
 IIB  H112  C11  H111  106.89  3.000
 IIB  H113  C11  C2    112.54  3.000
 IIB  H112  C11  C2    109.80  3.000
 IIB  H111  C11  C2    112.17  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
 IIB  CONST_01  C4    C3   C2   C1      0.00   0.0  0
 IIB  CONST_02  N7    C3   C2   C1    180.00   0.0  0
 IIB  CONST_03  C4    C5   C6   C1      0.00   0.0  0
 IIB  CONST_04  C5    C6   C1   C2      0.00   0.0  0
 IIB  CONST_05  C5    C4   C3   C2      0.00   0.0  0
 IIB  CONST_06  C9    C4   C3   C2    180.00   0.0  0
 IIB  CONST_07  C8    N7   C3   C2    180.00   0.0  0
 IIB  CONST_08  C6    C1   C2   C3      0.00   0.0  0
 IIB  CONST_09  C6    C5   C4   C3      0.00   0.0  0
 IIB  CONST_10  C8    C9   C4   C3      0.00   0.0  0
 IIB  CONST_11  C9    C8   N7   C3      0.00   0.0  0
 IIB  CONST_12  C8    N7   C3   C4      0.00   0.0  0
 IIB  CONST_13  N7    C8   C9   C4      0.00   0.0  0
 IIB  CONST_14  N7    C3   C4   C5    180.00   0.0  0
 IIB  CONST_15  C8    C9   C4   C5    180.00   0.0  0
 IIB  CONST_16  C9    C4   C5   C6    180.00   0.0  0
 IIB  CONST_17  C9    C4   C3   N7      0.00   0.0  0
 IIB  CONST_18  C43   O42  N41  C38     0.00   0.0  0
 IIB  CONST_19  O42   C43  C44  C38     0.00   0.0  0
 IIB  CONST_20  C45   C43  C44  C38   180.00   0.0  0
 IIB  CONST_21  C43   C44  C38  N41     0.00   0.0  0
 IIB  CONST_22  C44   C43  O42  N41     0.00   0.0  0
 IIB  CONST_23  C45   C43  O42  N41   180.00   0.0  0
 IIB  CONST_24  C44   C38  N41  O42     0.00   0.0  0
 IIB  CONST_25  S46   C45  C43  O42   180.00   0.0  0
 IIB  CONST_26  C49   C45  C43  O42     0.00   0.0  0
 IIB  CONST_27  C47   S46  C45  C43   180.00   0.0  0
 IIB  CONST_28  C48   C49  C45  C43   180.00   0.0  0
 IIB  CONST_29  S46   C45  C43  C44     0.00   0.0  0
 IIB  CONST_30  C49   C45  C43  C44   180.00   0.0  0
 IIB  CONST_31  C48   C47  S46  C45     0.00   0.0  0
 IIB  CONST_32  C47   C48  C49  C45     0.00   0.0  0
 IIB  CONST_33  C48   C49  C45  S46     0.00   0.0  0
 IIB  CONST_34  C49   C48  C47  S46     0.00   0.0  0
 IIB  CONST_35  C49   C45  S46  C47     0.00   0.0  0
 IIB  CONST_36  C37   N7   C3   C2      0.00   0.0  0
 IIB  CONST_37  C7    C9   C4   C3    180.00   0.0  0
 IIB  CONST_38  C10   C8   N7   C3    180.00   0.0  0
 IIB  CONST_39  C11   C2   C3   C4    180.00   0.0  0
 IIB  CONST_40  C37   N7   C3   C4    180.00   0.0  0
 IIB  CONST_41  C10   C8   C9   C4    180.00   0.0  0
 IIB  CONST_42  C7    C9   C4   C5      0.00   0.0  0
 IIB  CONST_43  C11   C2   C1   C6    180.00   0.0  0
 IIB  CONST_44  C11   C2   C3   N7      0.00   0.0  0
 IIB  CONST_45  C7    C9   C8   N7    180.00   0.0  0
 IIB  CONST_46  C37   N7   C8   C9    180.00   0.0  0
 IIB  CONST_47  O42   N41  C38  C37   180.00   0.0  0
 IIB  CONST_48  C43   C44  C38  C37   180.00   0.0  0
 IIB  CONST_49  CL50  C47  S46  C45   180.00   0.0  0
 IIB  CONST_50  CL50  C47  C48  C49   180.00   0.0  0
 IIB  CONST_51  H5    C5   C6   C1    180.00   0.0  0
 IIB  CONST_52  H6    C6   C1   C2    180.00   0.0  0
 IIB  CONST_53  H1    C1   C2   C3    180.00   0.0  0
 IIB  CONST_54  H44   C44  C38  N41   180.00   0.0  0
 IIB  CONST_55  H49   C49  C45  C43     0.00   0.0  0
 IIB  CONST_56  H48   C48  C49  C45   180.00   0.0  0
 IIB  CONST_57  C12   N11  C10  C8    180.00   0.0  0
 IIB  CONST_58  O56   C10  N11  C12     0.00   0.0  0
 IIB  CONST_59  H11   N11  C10  C8      0.00   0.0  0
 IIB  Var_01    N15   C14  C13  C12    57.96  30.0  1
 IIB  Var_02    N15   C16  C17  C12   -57.52  30.0  1
 IIB  Var_03    C16   N15  C14  C13   -61.06  30.0  1
 IIB  Var_04    C17   C16  N15  C14    61.32  30.0  1
 IIB  Var_05    C38   C37  N7   C3     86.09  30.0  2
 IIB  Var_06    N41   C38  C37  N7     -9.40  30.0  2
 IIB  Var_07    N11   C10  C8   N7   -139.88  30.0  2
 IIB  Var_08    C28   C27  N15  C14  -159.24  30.0  3
 IIB  Var_09    H111  C11  C2   C1   -113.66  30.0  2
 IIB  Var_10    H281  C28  C27  N15  -175.29  30.0  3
 IIB  Var_11    H321  C32  C27  N15  -172.41  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
 IIB  chir_01  C12  N11  C13  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
 IIB  plan-1  C37   0.020
 IIB  plan-1  C38   0.020
 IIB  plan-1  N41   0.020
 IIB  plan-1  O42   0.020
 IIB  plan-1  C43   0.020
 IIB  plan-1  C44   0.020
 IIB  plan-1  C45   0.020
 IIB  plan-1  H44   0.020
 IIB  plan-2  C43   0.020
 IIB  plan-2  C45   0.020
 IIB  plan-2  S46   0.020
 IIB  plan-2  C47   0.020
 IIB  plan-2  C48   0.020
 IIB  plan-2  C49   0.020
 IIB  plan-2  CL50  0.020
 IIB  plan-2  H48   0.020
 IIB  plan-2  H49   0.020
 IIB  plan-3  C1    0.020
 IIB  plan-3  C2    0.020
 IIB  plan-3  C3    0.020
 IIB  plan-3  C4    0.020
 IIB  plan-3  C5    0.020
 IIB  plan-3  C6    0.020
 IIB  plan-3  N7    0.020
 IIB  plan-3  C8    0.020
 IIB  plan-3  C9    0.020
 IIB  plan-3  C10   0.020
 IIB  plan-3  C37   0.020
 IIB  plan-3  C7    0.020
 IIB  plan-3  N1    0.020
 IIB  plan-3  C11   0.020
 IIB  plan-3  H1    0.020
 IIB  plan-3  H5    0.020
 IIB  plan-3  H6    0.020
 IIB  plan-4  C8    0.020
 IIB  plan-4  C10   0.020
 IIB  plan-4  N11   0.020
 IIB  plan-4  C12   0.020
 IIB  plan-4  O56   0.020
 IIB  plan-4  H11   0.020

