# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version 1.18.1-3865-
#   - file written: Tue May 19 14:19:39 2020
#   Inital geometry file: a 176 line input string
#   Ligand name: N-(benzylsulfonyl)-3-cyclohexyl-D-alanyl-N-(2-amino-1,3-benzothiazol-6-yl)-L-prolinamide
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: Nc1sc2cc(NC(=O)[C@@H]3CCCN3C(=O)[C@@H](CC4CCCCC4)N[S](=O)(=O)Cc5ccccc5)ccc2n1
#
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
 165  165  N-(benzylsulfonyl)-3-cyclohexyl-D-alanyl-N-(2-amino-1,3-benzothiazol-6-yl)-L-prolinamide  peptide  74  39  .  2022-03-10  2022-03-10
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_165
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
 165  C7    C  CH2   0  -0.707  -3.4392   2.2106  -0.0813
 165  S8    S  S     0   1.363  -2.0258   1.4392   0.7173
 165  C5    C  CR6   0   0.116  -3.0810   3.5993  -0.5067
 165  C4    C  CR16  0  -0.279  -3.2800   4.6702   0.3601
 165  C3    C  CR16  0  -0.242  -2.9313   5.9572  -0.0238
 165  C2    C  CR16  0  -0.260  -2.3720   6.1822  -1.2748
 165  C1    C  CR16  0  -0.242  -2.1654   5.1165  -2.1415
 165  C6    C  CR16  0  -0.279  -2.5148   3.8301  -1.7575
 165  O36   O  OS    0  -0.662  -1.7745   2.1236   1.9769
 165  O37   O  OS    0  -0.646  -0.9590   1.3444  -0.2707
 165  N9    N  NC1   0  -0.722  -2.6112  -0.0642   1.0813
 165  C10   C  CH1   0  -0.244  -2.3543  -1.1440   0.1485
 165  C18   C  C     0   0.595  -0.9068  -1.6226   0.2415
 165  O38   O  O     0  -0.492  -0.2852  -1.5197   1.2897
 165  C11   C  CH2   0  -0.428  -3.2850  -2.3214   0.4626
 165  C12   C  CH1   0  -0.220  -4.7735  -1.9947   0.3773
 165  C13   C  CH2   0  -0.415  -5.5984  -3.1954   0.8444
 165  C17   C  CH2   0  -0.434  -5.2025  -1.5744  -1.0276
 165  C14   C  CH2   0  -0.433  -7.0964  -2.9210   0.7684
 165  C16   C  CH2   0  -0.426  -6.7003  -1.2961  -1.1070
 165  C15   C  CH2   0  -0.430  -7.5145  -2.4956  -0.6343
 165  N19   N  NT    0  -0.464  -0.3960  -2.2392  -0.8330
 165  C23   C  CH1   0  -0.230   0.9138  -2.8494  -0.7527
 165  C24   C  C     0   0.569   1.9969  -1.7840  -0.6115
 165  O39   O  O     0  -0.456   1.9168  -0.7115  -1.1790
 165  C22   C  CH2   0  -0.471   1.0374  -3.5897  -2.0920
 165  C21   C  CH2   0  -0.473   0.1886  -2.7557  -3.0448
 165  C20   C  CH2   0  -0.278  -0.9729  -2.2907  -2.1743
 165  N25   N  NH1   0  -0.747   3.0471  -2.1833   0.1426
 165  C26   C  CR6   0   0.360   4.2448  -1.5147   0.4228
 165  C31   C  CR16  0  -0.352   4.5848  -0.2719  -0.1084
 165  C30   C  CR56  0  -0.222   5.8069   0.2699   0.2556
 165  S34   S  S2    0   0.164   6.4830   1.7917  -0.2484
 165  C33   C  CR5   0   0.280   7.9004   1.4395   0.7437
 165  N35   N  NH2   0  -0.820   8.8850   2.3478   0.8287
 165  N32   N  N     0  -0.460   7.8742   0.3145   1.3787
 165  C29   C  CR56  0   0.340   6.7071  -0.3634   1.1236
 165  C28   C  CR16  0  -0.312   6.3473  -1.6048   1.6422
 165  C27   C  CR16  0  -0.352   5.1346  -2.1641   1.2917
 165  H71   H  HCH2  0   0.315  -3.7106   1.5796  -0.9299
 165  H72   H  HCH2  0   0.324  -4.2549   2.1871   0.6416
 165  H4    H  HCR6  0   0.259  -3.7221   4.4994   1.3339
 165  H3    H  HCR6  0   0.260  -3.0968   6.7847   0.6536
 165  H2    H  HCR6  0   0.261  -2.1032   7.1860  -1.5767
 165  H1    H  HCR6  0   0.260  -1.7312   5.2882  -3.1178
 165  H6    H  HCR6  0   0.258  -2.3577   3.0034  -2.4392
 165  HN9   H  HNC1  0   0.412  -2.4466  -0.3009   2.0548
 165  H10   H  HCH1  0   0.271  -2.5757  -0.7821  -0.8566
 165  H111  H  HCH2  0   0.247  -3.0523  -3.1395  -0.2268
 165  H112  H  HCH2  0   0.249  -3.0485  -2.6916   1.4659
 165  H131  H  HCH2  0   0.207  -5.3518  -4.0648   0.2225
 165  H171  H  HCH2  0   0.226  -4.6522  -0.6868  -1.3530
 165  H141  H  HCH2  0   0.226  -7.6560  -3.8062   1.0810
 165  H161  H  HCH2  0   0.227  -6.9739  -1.0302  -2.1309
 165  H151  H  HCH2  0   0.208  -7.3637  -3.3304  -1.3273
 165  H12   H  HCH1  0   0.223  -4.9807  -1.1616   1.0592
 165  H132  H  HCH2  0   0.227  -5.3181  -3.4586   1.8685
 165  H142  H  HCH2  0   0.209  -7.3519  -2.1261   1.4780
 165  H152  H  HCH2  0   0.226  -8.5818  -2.2616  -0.6581
 165  H162  H  HCH2  0   0.209  -6.9429  -0.4267  -0.4857
 165  H172  H  HCH2  0   0.211  -4.9448  -2.3727  -1.7351
 165  H23   H  HCH1  0   0.290   0.9589  -3.5474   0.0868
 165  H221  H  HCH2  0   0.267   2.0715  -3.7020  -2.4172
 165  H222  H  HCH2  0   0.263   0.6187  -4.5911  -1.9791
 165  H211  H  HCH2  0   0.250   0.7521  -1.8967  -3.4080
 165  H212  H  HCH2  0   0.260  -0.1535  -3.3213  -3.9101
 165  H201  H  HCH2  0   0.247  -1.8062  -2.9976  -2.2120
 165  H202  H  HCH2  0   0.259  -1.3438  -1.3138  -2.4839
 165  H25   H  HNH1  0   0.417   2.9552  -3.0841   0.5878
 165  H31   H  HCR6  0   0.293   3.9264   0.2561  -0.7782
 165  H351  H  HNH2  0   0.412   8.9656   3.0774   0.1416
 165  H352  H  HNH2  0   0.408   9.7465   2.0599   1.2641
 165  H28   H  HCR6  0   0.263   7.0135  -2.1268   2.3163
 165  H27   H  HCR6  0   0.272   4.8658  -3.1315   1.6992

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
 165  N19  C23   single    1.447  0.020  1.447
 165  N19  C20   single    1.461  0.020  1.461
 165  N19  C18   single    1.340  0.020  1.340
 165  C23  C22   single    1.535  0.020  1.535
 165  C23  C24   single    1.526  0.020  1.526
 165  C23  H23   single    0.970  0.020  1.090
 165  C22  C21   single    1.524  0.020  1.524
 165  C22  H221  single    0.970  0.020  1.090
 165  C22  H222  single    0.970  0.020  1.090
 165  C21  C20   single    1.524  0.020  1.524
 165  C21  H211  single    0.970  0.020  1.090
 165  C21  H212  single    0.970  0.020  1.090
 165  C20  H201  single    0.970  0.020  1.090
 165  C20  H202  single    0.970  0.020  1.090
 165  C24  O39   double    1.216  0.020  1.216
 165  C24  N25   single    1.353  0.020  1.353
 165  N25  C26   single    1.400  0.020  1.400
 165  N25  H25   single    0.860  0.020  1.020
 165  C26  C31   aromatic  1.394  0.020  1.394
 165  C26  C27   aromatic  1.403  0.020  1.403
 165  C31  C30   aromatic  1.385  0.020  1.385
 165  C31  H31   single    0.930  0.020  1.080
 165  C30  S34   aromatic  1.740  0.020  1.740
 165  C30  C29   aromatic  1.402  0.020  1.402
 165  S34  C33   aromatic  1.766  0.020  1.766
 165  C33  N35   single    1.342  0.020  1.342
 165  C33  N32   aromatic  1.292  0.020  1.292
 165  N35  H351  single    0.890  0.020  1.040
 165  N35  H352  single    0.890  0.020  1.040
 165  N32  C29   aromatic  1.374  0.020  1.374
 165  C29  C28   aromatic  1.393  0.020  1.393
 165  C28  C27   aromatic  1.381  0.020  1.381
 165  C28  H28   single    0.930  0.020  1.080
 165  C27  H27   single    0.930  0.020  1.080
 165  C18  O38   double    1.223  0.020  1.223
 165  C18  C10   single    1.527  0.020  1.527
 165  C10  N9    single    1.450  0.020  1.450
 165  C10  C11   single    1.533  0.020  1.533
 165  C10  H10   single    0.970  0.020  1.090
 165  N9   S8    single    1.654  0.020  1.654
 165  N9   HN9   single    0.890  0.020  1.040
 165  S8   O36   double    1.455  0.020  1.455
 165  S8   O37   double    1.457  0.020  1.457
 165  S8   C7    single    1.797  0.020  1.797
 165  C7   C5    single    1.496  0.020  1.496
 165  C7   H71   single    0.970  0.020  1.090
 165  C7   H72   single    0.970  0.020  1.090
 165  C5   C6    aromatic  1.392  0.020  1.392
 165  C5   C4    aromatic  1.392  0.020  1.392
 165  C6   C1    aromatic  1.387  0.020  1.387
 165  C6   H6    single    0.930  0.020  1.080
 165  C1   C2    aromatic  1.389  0.020  1.389
 165  C1   H1    single    0.930  0.020  1.080
 165  C2   C3    aromatic  1.389  0.020  1.389
 165  C2   H2    single    0.930  0.020  1.080
 165  C3   C4    aromatic  1.388  0.020  1.388
 165  C3   H3    single    0.930  0.020  1.080
 165  C4   H4    single    0.930  0.020  1.080
 165  C11  C12   single    1.526  0.020  1.526
 165  C11  H111  single    0.970  0.020  1.090
 165  C11  H112  single    0.970  0.020  1.090
 165  C12  C13   single    1.530  0.020  1.530
 165  C12  C17   single    1.528  0.020  1.528
 165  C12  H12   single    0.970  0.020  1.090
 165  C13  C14   single    1.525  0.020  1.525
 165  C13  H131  single    0.970  0.020  1.090
 165  C13  H132  single    0.970  0.020  1.090
 165  C14  C15   single    1.524  0.020  1.524
 165  C14  H141  single    0.970  0.020  1.090
 165  C14  H142  single    0.970  0.020  1.090
 165  C15  C16   single    1.525  0.020  1.525
 165  C15  H151  single    0.970  0.020  1.090
 165  C15  H152  single    0.970  0.020  1.090
 165  C16  C17   single    1.526  0.020  1.526
 165  C16  H161  single    0.970  0.020  1.090
 165  C16  H162  single    0.970  0.020  1.090
 165  C17  H171  single    0.970  0.020  1.090
 165  C17  H172  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
 165  H72   C7   H71   108.48  3.000
 165  H72   C7   C5    112.81  3.000
 165  H71   C7   C5    112.03  3.000
 165  H72   C7   S8    106.53  3.000
 165  H71   C7   S8    107.03  3.000
 165  C5    C7   S8    109.66  3.000
 165  N9    S8   O37   110.44  3.000
 165  O37   S8   O36   119.41  3.000
 165  N9    S8   O36   107.34  3.000
 165  O37   S8   C7    107.60  3.000
 165  O36   S8   C7    108.57  3.000
 165  N9    S8   C7    102.09  3.000
 165  C6    C5   C4    119.34  3.000
 165  C4    C5   C7    120.19  3.000
 165  C6    C5   C7    120.45  3.000
 165  H4    C4   C3    119.85  3.000
 165  H4    C4   C5    119.80  3.000
 165  C3    C4   C5    120.35  3.000
 165  H3    C3   C2    120.11  3.000
 165  H3    C3   C4    119.84  3.000
 165  C2    C3   C4    120.05  3.000
 165  H2    C2   C1    120.05  3.000
 165  H2    C2   C3    120.11  3.000
 165  C1    C2   C3    119.85  3.000
 165  H1    C1   C6    119.86  3.000
 165  H1    C1   C2    120.06  3.000
 165  C6    C1   C2    120.08  3.000
 165  H6    C6   C1    119.81  3.000
 165  H6    C6   C5    119.86  3.000
 165  C1    C6   C5    120.32  3.000
 165  HN9   N9   C10   114.49  3.000
 165  HN9   N9   S8    111.44  3.000
 165  C10   N9   S8    118.21  3.000
 165  H10   C10  C11   108.68  3.000
 165  H10   C10  C18   110.64  3.000
 165  C11   C10  C18   108.79  3.000
 165  H10   C10  N9    108.04  3.000
 165  C11   C10  N9    109.42  3.000
 165  C18   C10  N9    111.24  3.000
 165  N19   C18  O38   122.16  3.000
 165  O38   C18  C10   120.50  3.000
 165  N19   C18  C10   117.17  3.000
 165  H112  C11  H111  106.17  3.000
 165  H112  C11  C12   109.52  3.000
 165  H111  C11  C12   109.39  3.000
 165  H112  C11  C10   108.43  3.000
 165  H111  C11  C10   108.41  3.000
 165  C12   C11  C10   114.59  3.000
 165  H12   C12  C17   108.05  3.000
 165  H12   C12  C13   107.73  3.000
 165  C17   C12  C13   110.20  3.000
 165  H12   C12  C11   108.19  3.000
 165  C17   C12  C11   112.59  3.000
 165  C13   C12  C11   109.92  3.000
 165  H132  C13  H131  106.41  3.000
 165  H132  C13  C14   109.98  3.000
 165  H131  C13  C14   109.59  3.000
 165  H132  C13  C12   109.67  3.000
 165  H131  C13  C12   109.13  3.000
 165  C14   C13  C12   111.92  3.000
 165  H172  C17  H171  106.28  3.000
 165  H172  C17  C16   109.25  3.000
 165  H171  C17  C16   109.30  3.000
 165  H172  C17  C12   109.08  3.000
 165  H171  C17  C12   110.82  3.000
 165  C16   C17  C12   111.94  3.000
 165  H142  C14  H141  106.44  3.000
 165  H142  C14  C15   109.24  3.000
 165  H141  C14  C15   110.41  3.000
 165  H142  C14  C13   109.11  3.000
 165  H141  C14  C13   110.06  3.000
 165  C15   C14  C13   111.44  3.000
 165  H162  C16  H161  106.43  3.000
 165  H162  C16  C15   109.28  3.000
 165  H161  C16  C15   110.38  3.000
 165  H162  C16  C17   109.42  3.000
 165  H161  C16  C17   109.82  3.000
 165  C15   C16  C17   111.38  3.000
 165  H152  C15  H151  106.49  3.000
 165  H152  C15  C16   110.26  3.000
 165  H151  C15  C16   109.26  3.000
 165  H152  C15  C14   110.35  3.000
 165  H151  C15  C14   109.38  3.000
 165  C16   C15  C14   111.00  3.000
 165  C20   N19  C23   113.17  3.000
 165  C20   N19  C18   127.00  3.000
 165  C23   N19  C18   119.64  3.000
 165  H23   C23  C22   111.03  3.000
 165  H23   C23  C24   110.22  3.000
 165  C22   C23  C24   111.11  3.000
 165  H23   C23  N19   110.45  3.000
 165  C24   C23  N19   110.68  3.000
 165  C22   C23  N19   103.17  3.000
 165  N25   C24  O39   124.85  3.000
 165  N25   C24  C23   113.36  3.000
 165  O39   C24  C23   121.73  3.000
 165  H222  C22  H221  107.48  3.000
 165  H222  C22  C21   110.67  3.000
 165  H221  C22  C21   113.46  3.000
 165  H222  C22  C23   108.75  3.000
 165  H221  C22  C23   112.73  3.000
 165  C21   C22  C23   103.68  3.000
 165  H212  C21  H211  107.89  3.000
 165  H212  C21  C20   111.90  3.000
 165  H211  C21  C20   110.12  3.000
 165  H212  C21  C22   112.80  3.000
 165  H211  C21  C22   110.59  3.000
 165  C20   C21  C22   103.55  3.000
 165  H202  C20  H201  108.08  3.000
 165  H202  C20  C21   111.75  3.000
 165  H201  C20  C21   111.33  3.000
 165  H202  C20  N19   111.32  3.000
 165  H201  C20  N19   110.82  3.000
 165  C21   C20  N19   103.54  3.000
 165  H25   N25  C26   114.58  3.000
 165  H25   N25  C24   116.02  3.000
 165  C26   N25  C24   129.39  3.000
 165  C27   C26  C31   119.61  3.000
 165  C27   C26  N25   116.45  3.000
 165  C31   C26  N25   123.94  3.000
 165  H31   C31  C30   120.71  3.000
 165  H31   C31  C26   121.66  3.000
 165  C30   C31  C26   117.64  3.000
 165  C29   C30  S34   108.97  3.000
 165  C29   C30  C31   123.54  3.000
 165  S34   C30  C31   127.50  3.000
 165  C33   S34  C30    88.55  3.000
 165  N32   C33  N35   124.95  3.000
 165  N32   C33  S34   115.69  3.000
 165  N35   C33  S34   119.31  3.000
 165  H352  N35  H351  115.74  3.000
 165  H352  N35  C33   117.47  3.000
 165  H351  N35  C33   120.44  3.000
 165  C29   N32  C33   110.83  3.000
 165  C28   C29  N32   126.18  3.000
 165  C28   C29  C30   117.86  3.000
 165  N32   C29  C30   115.96  3.000
 165  H28   C28  C27   120.24  3.000
 165  H28   C28  C29   120.19  3.000
 165  C27   C28  C29   119.57  3.000
 165  H27   C27  C28   118.95  3.000
 165  H27   C27  C26   119.26  3.000
 165  C28   C27  C26   121.79  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
 165  CONST_01  C2    C1   C6   C5      0.00   0.0  0
 165  CONST_02  C2    C3   C4   C5      0.00   0.0  0
 165  CONST_03  C1    C6   C5   C4      0.00   0.0  0
 165  CONST_04  C1    C2   C3   C4      0.00   0.0  0
 165  CONST_05  C6    C1   C2   C3      0.00   0.0  0
 165  CONST_06  C6    C5   C4   C3      0.00   0.0  0
 165  CONST_07  S34   C30  C31  C26   180.00   0.0  0
 165  CONST_08  C29   C30  C31  C26     0.00   0.0  0
 165  CONST_09  C29   C28  C27  C26     0.00   0.0  0
 165  CONST_10  C28   C27  C26  C31     0.00   0.0  0
 165  CONST_11  C33   S34  C30  C31   180.00   0.0  0
 165  CONST_12  N32   C29  C30  C31   180.00   0.0  0
 165  CONST_13  C28   C29  C30  C31     0.00   0.0  0
 165  CONST_14  C27   C26  C31  C30     0.00   0.0  0
 165  CONST_15  N32   C33  S34  C30     0.00   0.0  0
 165  CONST_16  C33   N32  C29  C30     0.00   0.0  0
 165  CONST_17  C27   C28  C29  C30     0.00   0.0  0
 165  CONST_18  N32   C29  C30  S34     0.00   0.0  0
 165  CONST_19  C28   C29  C30  S34   180.00   0.0  0
 165  CONST_20  C29   N32  C33  S34     0.00   0.0  0
 165  CONST_21  C29   C30  S34  C33     0.00   0.0  0
 165  CONST_22  C28   C29  N32  C33   180.00   0.0  0
 165  CONST_23  C27   C28  C29  N32   180.00   0.0  0
 165  CONST_24  C1    C6   C5   C7    180.00   0.0  0
 165  CONST_25  C3    C4   C5   C7    180.00   0.0  0
 165  CONST_26  C30   C31  C26  N25   180.00   0.0  0
 165  CONST_27  C28   C27  C26  N25   180.00   0.0  0
 165  CONST_28  N35   C33  S34  C30   180.00   0.0  0
 165  CONST_29  C29   N32  C33  N35   180.00   0.0  0
 165  CONST_30  H1    C1   C6   C5    180.00   0.0  0
 165  CONST_31  H3    C3   C4   C5    180.00   0.0  0
 165  CONST_32  H6    C6   C5   C4    180.00   0.0  0
 165  CONST_33  H2    C2   C3   C4    180.00   0.0  0
 165  CONST_34  H4    C4   C3   C2    180.00   0.0  0
 165  CONST_35  H28   C28  C27  C26   180.00   0.0  0
 165  CONST_36  H27   C27  C26  C31   180.00   0.0  0
 165  CONST_37  H31   C31  C30  S34     0.00   0.0  0
 165  CONST_38  C23   N19  C18  C10   180.00   0.0  0
 165  CONST_39  C20   N19  C18  C10     0.00   0.0  0
 165  CONST_40  C23   N19  C18  O38     0.00   0.0  0
 165  CONST_41  C20   N19  C18  O38   180.00   0.0  0
 165  CONST_42  C26   N25  C24  C23   180.00   0.0  0
 165  CONST_43  C31   C26  N25  C24     0.00   0.0  0
 165  CONST_44  C27   C26  N25  C24   180.00   0.0  0
 165  CONST_45  H25   N25  C26  C31   180.00   0.0  0
 165  CONST_47  H352  N35  C33  S34   180.00   0.0  0
 165  CONST_48  C26   N25  C24  O39     0.00   0.0  0
 165  Var_01    C15   C14  C13  C12    55.54  30.0  1
 165  Var_02    C15   C16  C17  C12   -55.62  30.0  1
 165  Var_03    C16   C15  C14  C13   -54.99  30.0  1
 165  Var_04    C14   C15  C16  C17    54.99  30.0  1
 165  Var_05    C22   C21  C20  N19    28.67  30.0  1
 165  Var_06    C21   C20  N19  C23   -10.51  30.0  1
 165  Var_07    C20   C21  C22  C23   -36.21  30.0  1
 165  Var_08    C6    C5   C7   S8     88.59  30.0  2
 165  Var_09    N9    S8   C7   C5   -179.14  30.0  2
 165  Var_10    C10   N9   S8   C7     94.93  30.0  2

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
 165  chir_01  C10  C18  N9   C11  positiv
 165  chir_02  C12  C11  C13  C17  positiv
 165  chir_03  C23  N19  C24  C22  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
 165  plan-1  C7    0.020
 165  plan-1  C5    0.020
 165  plan-1  C4    0.020
 165  plan-1  C3    0.020
 165  plan-1  C2    0.020
 165  plan-1  C1    0.020
 165  plan-1  C6    0.020
 165  plan-1  H4    0.020
 165  plan-1  H3    0.020
 165  plan-1  H2    0.020
 165  plan-1  H1    0.020
 165  plan-1  H6    0.020
 165  plan-2  C10   0.020
 165  plan-2  C18   0.020
 165  plan-2  O38   0.020
 165  plan-2  N19   0.020
 165  plan-2  C23   0.020
 165  plan-2  C20   0.020
 165  plan-3  N25   0.020
 165  plan-3  C26   0.020
 165  plan-3  C31   0.020
 165  plan-3  C30   0.020
 165  plan-3  S34   0.020
 165  plan-3  C33   0.020
 165  plan-3  N35   0.020
 165  plan-3  N32   0.020
 165  plan-3  C29   0.020
 165  plan-3  C28   0.020
 165  plan-3  C27   0.020
 165  plan-3  H31   0.020
 165  plan-3  H28   0.020
 165  plan-3  H27   0.020
 165  plan-4  C33   0.020
 165  plan-4  N35   0.020
 165  plan-4  H351  0.020
 165  plan-4  H352  0.020
 165  plan-5  C23   0.020
 165  plan-5  C24   0.020
 165  plan-5  O39   0.020
 165  plan-5  N25   0.020
 165  plan-5  C26   0.020
 165  plan-5  H25   0.020

