# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version 1.18.1-3865-
#   - file written: Wed Jun 24 18:38:10 2020
#   Inital geometry file: a 183 line input string
#   Ligand name: N-(benzylsulfonyl)-D-phenylalanyl-N-(4-carbamimidoylbenzyl)-L-prolinamide
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: NC(=N)c1ccc(CNC(=O)[C@@H]2CCCN2C(=O)[C@@H](Cc3ccccc3)N[S](=O)(=O)Cc4ccccc4)cc1
#
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
 S49  S49  N-(benzylsulfonyl)-D-phenylalanyl-N-(4-carbamimidoylbenzyl)-L-prolinamide  peptide  72  39  .  2022-03-23  2022-03-23
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_S49
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
 S49  C7    C  CH2   0  -0.703    4.7561  -0.8424  -0.0413
 S49  S8    S  S     0   1.371    3.0620  -1.1651   0.4668
 S49  C4    C  CR6   0   0.124    5.3249  -2.0541  -0.7078
 S49  C5    C  CR16  0  -0.282    5.2058  -2.2180  -2.0851
 S49  C6    C  CR16  0  -0.242    5.7161  -3.3499  -2.7039
 S49  C1    C  CR16  0  -0.260    6.3425  -4.3326  -1.9480
 S49  C2    C  CR16  0  -0.242    6.4603  -4.1768  -0.5728
 S49  C3    C  CR16  0  -0.280    5.9509  -3.0436   0.0451
 S49  O12   O  OS    0  -0.657    2.2822  -1.4139  -0.7388
 S49  O13   O  OS    0  -0.665    3.0804  -2.1665   1.5227
 S49  N21   N  NT    0  -0.464   -0.4748   1.7600  -0.0605
 S49  C22   C  CH1   0  -0.216   -1.8720   1.8480   0.3161
 S49  C26   C  C     0   0.581   -2.4577   0.4554   0.5267
 S49  O30   O  O     0  -0.487   -2.0748  -0.5046  -0.1217
 S49  C23   C  CH2   0  -0.474   -2.5212   2.5342  -0.8940
 S49  C24   C  CH2   0  -0.468   -1.6395   2.1140  -2.0640
 S49  C25   C  CH2   0  -0.283   -0.2395   2.0992  -1.4629
 S49  N9    N  NC1   0  -0.737    2.5930   0.2507   1.1537
 S49  C10   C  CH1   0  -0.210    1.8801   1.2629   0.4091
 S49  C11   C  C     0   0.578    0.4096   1.2743   0.8184
 S49  O31   O  O     0  -0.490    0.0799   0.9111   1.9399
 S49  C14   C  CH2   0  -0.520    2.5018   2.6494   0.6623
 S49  C15   C  CR6   0   0.133    3.9423   2.6622   0.2431
 S49  C16   C  CR16  0  -0.302    4.2807   2.7795  -1.1039
 S49  C20   C  CR16  0  -0.294    4.9606   2.4814   1.1740
 S49  C17   C  CR16  0  -0.244    5.6053   2.7060  -1.5130
 S49  C19   C  CR16  0  -0.245    6.2873   2.4119   0.7699
 S49  C18   C  CR16  0  -0.263    6.6134   2.5176  -0.5755
 S49  N27   N  NH1   0  -0.625   -3.4529   0.4097   1.4257
 S49  C28   C  CH2   0  -0.386   -4.2508  -0.7650   1.6955
 S49  C29   C  CR6   0   0.121   -5.6072  -0.7062   1.0390
 S49  C33   C  CR16  0  -0.281   -5.7267  -0.6414  -0.3494
 S49  C34   C  CR16  0  -0.259   -6.9713  -0.5831  -0.9491
 S49  C35   C  CR6   0   0.036   -8.1352  -0.5777  -0.1793
 S49  C37   C  C     0   0.336   -9.4613  -0.5240  -0.8550
 S49  N39   N  N     0  -0.652   -9.5484  -0.9256  -2.0653
 S49  N38   N  NH2   0  -0.824  -10.4974  -0.0897  -0.0793
 S49  C36   C  CR16  0  -0.277   -8.0170  -0.6461   1.2052
 S49  C32   C  CR16  0  -0.297   -6.7652  -0.7091   1.8041
 S49  H72C  H  HCH2  0   0.312    4.7255   0.0222  -0.7068
 S49  H71C  H  HCH2  0   0.320    5.2999  -0.5587   0.8599
 S49  H5    H  HCR6  0   0.255    4.7200  -1.4519  -2.6768
 S49  H6    H  HCR6  0   0.260    5.6245  -3.4655  -3.7760
 S49  H1    H  HCR6  0   0.260    6.7428  -5.2151  -2.4296
 S49  H2    H  HCR6  0   0.260    6.9499  -4.9392   0.0189
 S49  H3    H  HCR6  0   0.257    6.0516  -2.9225   1.1165
 S49  H22   H  HCH1  0   0.290   -1.9900   2.4503   1.2205
 S49  H231  H  HCH2  0   0.263   -3.5686   2.2591  -1.0187
 S49  H232  H  HCH2  0   0.263   -2.4810   3.6157  -0.7537
 S49  H241  H  HCH2  0   0.250   -1.9094   1.1172  -2.4134
 S49  H242  H  HCH2  0   0.260   -1.7088   2.7963  -2.9096
 S49  H251  H  HCH2  0   0.249    0.2325   3.0815  -1.5486
 S49  H252  H  HCH2  0   0.261    0.4043   1.3685  -1.9520
 S49  H9    H  HNC1  0   0.415    2.3629   0.1727   2.1375
 S49  H10   H  HCH1  0   0.285    1.9807   1.0366  -0.6526
 S49  H141  H  HCH2  0   0.273    1.9366   3.4024   0.1083
 S49  H142  H  HCH2  0   0.271    2.4043   2.8960   1.7220
 S49  H16   H  HCR6  0   0.249    3.5012   2.9258  -1.8439
 S49  H20   H  HCR6  0   0.248    4.7150   2.3877   2.2250
 S49  H17   H  HCR6  0   0.257    5.8492   2.7968  -2.5636
 S49  H19   H  HCR6  0   0.256    7.0668   2.2699   1.5073
 S49  H18   H  HCR6  0   0.256    7.6471   2.4591  -0.8911
 S49  H27   H  HNH1  0   0.404   -3.7047   1.2571   1.9094
 S49  H281  H  HCH2  0   0.270   -3.7001  -1.6382   1.3471
 S49  H282  H  HCH2  0   0.273   -4.3667  -0.8683   2.7750
 S49  H33   H  HCR6  0   0.253   -4.8402  -0.6449  -0.9724
 S49  H34   H  HCR6  0   0.255   -7.0506  -0.5391  -2.0268
 S49  H39   H  H     0   0.323  -10.4954  -0.8165  -2.4186
 S49  H381  H  HNH2  0   0.395  -10.3033   0.5455   0.6771
 S49  H382  H  HNH2  0   0.391  -11.3761   0.0881  -0.5394
 S49  H36   H  HCR6  0   0.257   -8.8959  -0.6679   1.8364
 S49  H32   H  HCR6  0   0.258   -6.6949  -0.7631   2.8839

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
 S49  C7   S8    single    1.798  0.020  1.798
 S49  C7   C4    single    1.495  0.020  1.495
 S49  S8   O12   double    1.457  0.020  1.457
 S49  S8   O13   double    1.455  0.020  1.455
 S49  S8   N9    single    1.642  0.020  1.642
 S49  C4   C5    aromatic  1.392  0.020  1.392
 S49  C4   C3    aromatic  1.392  0.020  1.392
 S49  C5   C6    aromatic  1.387  0.020  1.387
 S49  C6   C1    aromatic  1.389  0.020  1.389
 S49  C1   C2    aromatic  1.389  0.020  1.389
 S49  C2   C3    aromatic  1.388  0.020  1.388
 S49  C15  C16   aromatic  1.394  0.020  1.394
 S49  C15  C20   aromatic  1.391  0.020  1.391
 S49  C15  C14   single    1.500  0.020  1.500
 S49  C16  C17   aromatic  1.388  0.020  1.388
 S49  C17  C18   aromatic  1.389  0.020  1.389
 S49  C18  C19   aromatic  1.388  0.020  1.388
 S49  C19  C20   aromatic  1.389  0.020  1.389
 S49  N9   C10   single    1.445  0.020  1.445
 S49  C10  C14   single    1.540  0.020  1.540
 S49  C10  C11   single    1.526  0.020  1.526
 S49  C11  O31   double    1.224  0.020  1.224
 S49  C11  N21   single    1.338  0.020  1.338
 S49  N21  C22   single    1.450  0.020  1.450
 S49  N21  C25   single    1.462  0.020  1.462
 S49  C22  C26   single    1.525  0.020  1.525
 S49  C22  C23   single    1.535  0.020  1.535
 S49  C26  O30   double    1.220  0.020  1.220
 S49  C26  N27   single    1.342  0.020  1.342
 S49  C23  C24   single    1.524  0.020  1.524
 S49  C24  C25   single    1.524  0.020  1.524
 S49  N27  C28   single    1.445  0.020  1.445
 S49  C28  C29   single    1.508  0.020  1.508
 S49  C29  C33   aromatic  1.395  0.020  1.395
 S49  C29  C32   aromatic  1.388  0.020  1.388
 S49  C33  C34   aromatic  1.383  0.020  1.383
 S49  C34  C35   aromatic  1.395  0.020  1.395
 S49  C35  C37   single    1.489  0.020  1.489
 S49  C35  C36   aromatic  1.391  0.020  1.391
 S49  C37  N38   single    1.365  0.020  1.365
 S49  C37  N39   double    1.278  0.020  1.278
 S49  C36  C32   aromatic  1.389  0.020  1.389
 S49  C7   H71C  single    0.970  0.020  1.090
 S49  C7   H72C  single    0.970  0.020  1.090
 S49  N9   H9    single    0.890  0.020  1.040
 S49  C5   H5    single    0.930  0.020  1.080
 S49  C3   H3    single    0.930  0.020  1.080
 S49  C6   H6    single    0.930  0.020  1.080
 S49  C1   H1    single    0.930  0.020  1.080
 S49  C2   H2    single    0.930  0.020  1.080
 S49  C16  H16   single    0.930  0.020  1.080
 S49  C20  H20   single    0.930  0.020  1.080
 S49  C14  H141  single    0.970  0.020  1.090
 S49  C14  H142  single    0.970  0.020  1.090
 S49  C17  H17   single    0.930  0.020  1.080
 S49  C18  H18   single    0.930  0.020  1.080
 S49  C19  H19   single    0.930  0.020  1.080
 S49  C10  H10   single    0.970  0.020  1.090
 S49  C22  H22   single    0.970  0.020  1.090
 S49  C25  H251  single    0.970  0.020  1.090
 S49  C25  H252  single    0.970  0.020  1.090
 S49  C23  H231  single    0.970  0.020  1.090
 S49  C23  H232  single    0.970  0.020  1.090
 S49  N27  H27   single    0.860  0.020  1.020
 S49  C24  H241  single    0.970  0.020  1.090
 S49  C24  H242  single    0.970  0.020  1.090
 S49  C28  H281  single    0.970  0.020  1.090
 S49  C28  H282  single    0.970  0.020  1.090
 S49  C33  H33   single    0.930  0.020  1.080
 S49  C32  H32   single    0.930  0.020  1.080
 S49  C34  H34   single    0.930  0.020  1.080
 S49  C36  H36   single    0.930  0.020  1.080
 S49  N38  H381  single    0.890  0.020  1.040
 S49  N38  H382  single    0.890  0.020  1.040
 S49  N39  H39   single    0.890  0.020  1.040

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
 S49  H71C  C7   H72C  108.17  3.000
 S49  H72C  C7   C4    112.39  3.000
 S49  H71C  C7   C4    112.94  3.000
 S49  H72C  C7   S8    106.74  3.000
 S49  H71C  C7   S8    106.44  3.000
 S49  C4    C7   S8    109.81  3.000
 S49  N9    S8   O13   107.06  3.000
 S49  N9    S8   O12   109.90  3.000
 S49  O13   S8   O12   119.32  3.000
 S49  N9    S8   C7    103.45  3.000
 S49  O13   S8   C7    108.46  3.000
 S49  O12   S8   C7    107.52  3.000
 S49  C3    C4   C5    119.33  3.000
 S49  C3    C4   C7    120.39  3.000
 S49  C5    C4   C7    120.25  3.000
 S49  H5    C5   C6    119.89  3.000
 S49  H5    C5   C4    119.71  3.000
 S49  C6    C5   C4    120.39  3.000
 S49  H6    C6   C1    120.12  3.000
 S49  H6    C6   C5    119.86  3.000
 S49  C1    C6   C5    120.03  3.000
 S49  H1    C1   C2    120.05  3.000
 S49  H1    C1   C6    120.10  3.000
 S49  C2    C1   C6    119.85  3.000
 S49  H2    C2   C3    119.86  3.000
 S49  H2    C2   C1    120.05  3.000
 S49  C3    C2   C1    120.09  3.000
 S49  H3    C3   C2    119.85  3.000
 S49  H3    C3   C4    119.83  3.000
 S49  C2    C3   C4    120.31  3.000
 S49  C11   N21  C25   127.44  3.000
 S49  C25   N21  C22   112.97  3.000
 S49  C11   N21  C22   119.23  3.000
 S49  H22   C22  C23   111.12  3.000
 S49  H22   C22  C26   110.33  3.000
 S49  C23   C22  C26   110.76  3.000
 S49  H22   C22  N21   110.64  3.000
 S49  C23   C22  N21   103.29  3.000
 S49  C26   C22  N21   110.52  3.000
 S49  N27   C26  O30   124.19  3.000
 S49  N27   C26  C22   114.10  3.000
 S49  O30   C26  C22   121.63  3.000
 S49  H232  C23  H231  107.48  3.000
 S49  H232  C23  C24   110.52  3.000
 S49  H231  C23  C24   113.48  3.000
 S49  H232  C23  C22   109.03  3.000
 S49  H231  C23  C22   112.56  3.000
 S49  C24   C23  C22   103.72  3.000
 S49  H242  C24  H241  107.96  3.000
 S49  H242  C24  C25   111.78  3.000
 S49  H241  C24  C25   110.18  3.000
 S49  H242  C24  C23   112.74  3.000
 S49  H241  C24  C23   110.79  3.000
 S49  C25   C24  C23   103.38  3.000
 S49  H252  C25  H251  108.19  3.000
 S49  H252  C25  C24   111.86  3.000
 S49  H251  C25  C24   110.92  3.000
 S49  H252  C25  N21   111.72  3.000
 S49  H251  C25  N21   110.68  3.000
 S49  C24   C25  N21   103.46  3.000
 S49  H9    N9   C10   116.25  3.000
 S49  H9    N9   S8    113.87  3.000
 S49  C10   N9   S8    121.97  3.000
 S49  H10   C10  C14   108.03  3.000
 S49  H10   C10  C11   110.58  3.000
 S49  C14   C10  C11   109.75  3.000
 S49  H10   C10  N9    108.11  3.000
 S49  C11   C10  N9    110.03  3.000
 S49  C14   C10  N9    110.29  3.000
 S49  O31   C11  C10   120.19  3.000
 S49  O31   C11  N21   122.11  3.000
 S49  C10   C11  N21   117.60  3.000
 S49  H142  C14  H141  106.87  3.000
 S49  H142  C14  C15   110.78  3.000
 S49  H141  C14  C15   110.44  3.000
 S49  H142  C14  C10   109.06  3.000
 S49  H141  C14  C10   109.16  3.000
 S49  C15   C14  C10   110.44  3.000
 S49  C20   C15  C16   118.67  3.000
 S49  C20   C15  C14   120.97  3.000
 S49  C16   C15  C14   120.26  3.000
 S49  H16   C16  C17   119.46  3.000
 S49  H16   C16  C15   119.75  3.000
 S49  C17   C16  C15   120.80  3.000
 S49  H20   C20  C19   119.64  3.000
 S49  H20   C20  C15   119.63  3.000
 S49  C19   C20  C15   120.73  3.000
 S49  H17   C17  C18   120.19  3.000
 S49  H17   C17  C16   119.77  3.000
 S49  C18   C17  C16   120.04  3.000
 S49  H19   C19  C18   120.07  3.000
 S49  H19   C19  C20   119.76  3.000
 S49  C18   C19  C20   120.17  3.000
 S49  H18   C18  C19   120.18  3.000
 S49  H18   C18  C17   120.23  3.000
 S49  C19   C18  C17   119.59  3.000
 S49  H27   N27  C28   117.12  3.000
 S49  H27   N27  C26   118.57  3.000
 S49  C28   N27  C26   124.20  3.000
 S49  H282  C28  H281  107.11  3.000
 S49  H282  C28  C29   109.82  3.000
 S49  H281  C28  C29   110.29  3.000
 S49  H282  C28  N27   108.69  3.000
 S49  H281  C28  N27   108.21  3.000
 S49  C29   C28  N27   112.56  3.000
 S49  C32   C29  C33   118.50  3.000
 S49  C32   C29  C28   120.69  3.000
 S49  C33   C29  C28   120.80  3.000
 S49  H33   C33  C34   119.16  3.000
 S49  H33   C33  C29   120.13  3.000
 S49  C34   C33  C29   120.71  3.000
 S49  H34   C34  C35   119.23  3.000
 S49  H34   C34  C33   119.99  3.000
 S49  C35   C34  C33   120.78  3.000
 S49  C36   C35  C37   121.93  3.000
 S49  C36   C35  C34   118.55  3.000
 S49  C37   C35  C34   119.51  3.000
 S49  N38   C37  N39   125.89  3.000
 S49  N39   C37  C35   118.62  3.000
 S49  N38   C37  C35   115.43  3.000
 S49  H39   N39  C37   111.03  3.000
 S49  H382  N38  H381  113.58  3.000
 S49  H382  N38  C37   117.29  3.000
 S49  H381  N38  C37   118.77  3.000
 S49  H36   C36  C32   118.65  3.000
 S49  H36   C36  C35   120.82  3.000
 S49  C32   C36  C35   120.52  3.000
 S49  H32   C32  C36   119.37  3.000
 S49  H32   C32  C29   119.69  3.000
 S49  C36   C32  C29   120.94  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
 S49  CONST_01  C1    C6   C5   C4      0.00   0.0  0
 S49  CONST_02  C1    C2   C3   C4      0.00   0.0  0
 S49  CONST_03  C2    C3   C4   C5      0.00   0.0  0
 S49  CONST_04  C2    C1   C6   C5      0.00   0.0  0
 S49  CONST_05  C3    C4   C5   C6      0.00   0.0  0
 S49  CONST_06  C3    C2   C1   C6      0.00   0.0  0
 S49  CONST_07  C18   C17  C16  C15     0.00   0.0  0
 S49  CONST_08  C18   C19  C20  C15     0.00   0.0  0
 S49  CONST_09  C19   C20  C15  C16     0.00   0.0  0
 S49  CONST_10  C19   C18  C17  C16     0.00   0.0  0
 S49  CONST_11  C17   C16  C15  C20     0.00   0.0  0
 S49  CONST_12  C17   C18  C19  C20     0.00   0.0  0
 S49  CONST_13  C35   C34  C33  C29     0.00   0.0  0
 S49  CONST_14  C35   C36  C32  C29     0.00   0.0  0
 S49  CONST_15  C36   C32  C29  C33     0.00   0.0  0
 S49  CONST_16  C36   C35  C34  C33     0.00   0.0  0
 S49  CONST_17  C32   C29  C33  C34     0.00   0.0  0
 S49  CONST_18  C32   C36  C35  C34     0.00   0.0  0
 S49  CONST_19  C6    C5   C4   C7    180.00   0.0  0
 S49  CONST_20  C2    C3   C4   C7    180.00   0.0  0
 S49  CONST_21  C17   C16  C15  C14   180.00   0.0  0
 S49  CONST_22  C19   C20  C15  C14   180.00   0.0  0
 S49  CONST_23  C34   C33  C29  C28   180.00   0.0  0
 S49  CONST_24  C36   C32  C29  C28   180.00   0.0  0
 S49  CONST_25  C37   C35  C34  C33   180.00   0.0  0
 S49  CONST_26  C32   C36  C35  C37   180.00   0.0  0
 S49  CONST_27  H6    C6   C5   C4    180.00   0.0  0
 S49  CONST_28  H2    C2   C3   C4    180.00   0.0  0
 S49  CONST_29  H3    C3   C4   C5    180.00   0.0  0
 S49  CONST_30  H1    C1   C6   C5    180.00   0.0  0
 S49  CONST_31  H5    C5   C6   C1    180.00   0.0  0
 S49  CONST_32  H17   C17  C16  C15   180.00   0.0  0
 S49  CONST_33  H19   C19  C20  C15   180.00   0.0  0
 S49  CONST_34  H20   C20  C15  C16   180.00   0.0  0
 S49  CONST_35  H18   C18  C17  C16   180.00   0.0  0
 S49  CONST_36  H16   C16  C15  C20   180.00   0.0  0
 S49  CONST_37  H34   C34  C33  C29   180.00   0.0  0
 S49  CONST_38  H36   C36  C32  C29   180.00   0.0  0
 S49  CONST_39  H32   C32  C29  C33   180.00   0.0  0
 S49  CONST_40  H33   C33  C34  C35   180.00   0.0  0
 S49  CONST_41  C10   C11  N21  C22   180.00   0.0  0
 S49  CONST_42  O31   C11  N21  C22     0.00   0.0  0
 S49  CONST_43  C10   C11  N21  C25     0.00   0.0  0
 S49  CONST_44  O31   C11  N21  C25   180.00   0.0  0
 S49  CONST_45  C28   N27  C26  C22   180.00   0.0  0
 S49  CONST_46  H27   N27  C26  C22     0.00   0.0  0
 S49  CONST_48  H382  N38  C37  C35   180.00   0.0  0
 S49  CONST_49  H39   N39  C37  C35   180.00   0.0  0
 S49  CONST_50  C28   N27  C26  O30     0.00   0.0  0
 S49  Var_01    C23   C24  C25  N21    29.99  30.0  1
 S49  Var_02    C24   C25  N21  C22   -12.40  30.0  1
 S49  Var_03    C25   C24  C23  C22   -36.59  30.0  1
 S49  Var_04    C5    C4   C7   S8     90.50  30.0  2
 S49  Var_05    C16   C15  C14  C10    78.52  30.0  2
 S49  Var_06    C33   C29  C28  N27    61.98  30.0  2
 S49  Var_07    N38   C37  C35  C34  -159.49  30.0  2
 S49  Var_08    O12   S8   C7   C4    -63.12  30.0  3
 S49  Var_09    C29   C28  N27  C26  -101.97  30.0  3
 S49  Var_10    C10   N9   S8   C7     94.90  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
 S49  chir_01  C22  N21  C26  C23  positiv
 S49  chir_02  C10  N9   C14  C11  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
 S49  plan-1  C7    0.020
 S49  plan-1  C4    0.020
 S49  plan-1  C5    0.020
 S49  plan-1  C6    0.020
 S49  plan-1  C1    0.020
 S49  plan-1  C2    0.020
 S49  plan-1  C3    0.020
 S49  plan-1  H5    0.020
 S49  plan-1  H6    0.020
 S49  plan-1  H1    0.020
 S49  plan-1  H2    0.020
 S49  plan-1  H3    0.020
 S49  plan-2  C14   0.020
 S49  plan-2  C15   0.020
 S49  plan-2  C16   0.020
 S49  plan-2  C20   0.020
 S49  plan-2  C17   0.020
 S49  plan-2  C19   0.020
 S49  plan-2  C18   0.020
 S49  plan-2  H16   0.020
 S49  plan-2  H20   0.020
 S49  plan-2  H17   0.020
 S49  plan-2  H19   0.020
 S49  plan-2  H18   0.020
 S49  plan-3  C28   0.020
 S49  plan-3  C29   0.020
 S49  plan-3  C33   0.020
 S49  plan-3  C34   0.020
 S49  plan-3  C35   0.020
 S49  plan-3  C37   0.020
 S49  plan-3  C36   0.020
 S49  plan-3  C32   0.020
 S49  plan-3  H33   0.020
 S49  plan-3  H34   0.020
 S49  plan-3  H36   0.020
 S49  plan-3  H32   0.020
 S49  plan-4  N21   0.020
 S49  plan-4  C22   0.020
 S49  plan-4  C25   0.020
 S49  plan-4  C10   0.020
 S49  plan-4  C11   0.020
 S49  plan-4  O31   0.020
 S49  plan-5  C22   0.020
 S49  plan-5  C26   0.020
 S49  plan-5  O30   0.020
 S49  plan-5  N27   0.020
 S49  plan-5  C28   0.020
 S49  plan-5  H27   0.020
 S49  plan-6  C35   0.020
 S49  plan-6  C37   0.020
 S49  plan-6  N39   0.020
 S49  plan-6  N38   0.020
 S49  plan-6  H39   0.020
 S49  plan-6  H381  0.020
 S49  plan-6  H382  0.020

