# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Fri Mar 18 09:33:06 2022
#   Inital geometry file: a 193 line input string
#   Ligand name: N-(4-{[(1R)-1-(hydroxycarbamoyl)-2-methylpropyl](2-morpholin-4-ylethyl)sulfamoyl}phenyl)-4-pentylbenzamide
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CCCCCc1ccc(cc1)C(=O)Nc2ccc(cc2)[S](=O)(=O)N(CCN3CCOCC3)[C@H](C(C)C)C(=O)NO
#
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
 I52  I52  N-(4-{[(1R)-1-(hydroxycarbamoyl)-2-methylpropyl](2-morpholin-4-ylethyl)sulfamoyl}phenyl)-4-pentylbenzamide  ligand  82  40  .  2022-03-22  2022-03-22
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as GRAND
;

data_comp_I52
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
 I52  C38   C  CH2   0  -0.421   2.1446  -0.0567  11.6638
 I52  C39   C  CH3   0  -0.662   2.5789   0.4133  13.0452
 I52  C37   C  CH2   0  -0.411   1.4442   1.0336  10.8617
 I52  C35   C  CH2   0  -0.508   0.2795   1.6563   8.6884
 I52  C36   C  CH2   0  -0.413   1.0158   0.5694   9.4762
 I52  N8    N  NT    0  -0.433   2.2728   0.6949  -5.5638
 I52  C9    C  CH2   0  -0.304   2.6699   0.9431  -6.9372
 I52  C13   C  CH2   0  -0.311   3.4280   0.2746  -4.7905
 I52  O11   O  O2    0  -0.485   4.8863   1.5920  -6.2053
 I52  C12   C  CH2   0  -0.184   4.5147   1.3295  -4.8700
 I52  C10   C  CH2   0  -0.186   3.7697   1.9868  -6.9720
 I52  C31   C  CR16  0  -0.294  -1.2890   0.4064   7.1694
 I52  C23   C  CH1   0  -0.244  -2.3758   0.3169  -5.4364
 I52  C4    C  CH1   0  -0.231  -2.1201  -0.3337  -4.0640
 I52  C6    C  CH2   0  -0.342   0.3886   0.0425  -4.1644
 I52  S14   S  S     0   1.378  -0.4980  -2.2442  -3.1210
 I52  N5    N  N     0  -0.574  -0.7573  -0.8572  -3.9798
 I52  C3    C  C     0   0.552  -2.4214   0.6300  -2.9138
 I52  N2    N  NH1   0  -0.367  -3.5606   0.3369  -2.2686
 I52  O21   O  OS    0  -0.643   0.8313  -2.7140  -3.4749
 I52  O41   O  O     0  -0.452  -2.4924  -0.6450   3.2963
 I52  N27   N  NH1   0  -0.764  -0.3394  -0.5667   2.5710
 I52  C29   C  CR6   0  -0.060  -0.8627   0.1640   4.8077
 I52  C33   C  CR16  0  -0.300   0.6409   1.4337   6.2040
 I52  C34   C  CR16  0  -0.277   0.2867   0.9374   4.9590
 I52  C30   C  CR16  0  -0.245  -1.6546  -0.0836   5.9287
 I52  C32   C  CR6   0   0.142  -0.1347   1.1727   7.3300
 I52  C16   C  CR16  0  -0.228  -1.6358  -1.8231  -0.6690
 I52  C18   C  CR6   0   0.400  -0.4496  -0.9899   1.2518
 I52  C15   C  CR6   0  -0.200  -0.4655  -1.7972  -1.4132
 I52  O22   O  OS    0  -0.648  -1.6511  -3.1050  -3.3332
 I52  C20   C  CR16  0  -0.231   0.7269  -1.3927  -0.8223
 I52  C17   C  CR16  0  -0.294  -1.6381  -1.4190   0.6546
 I52  C19   C  CR16  0  -0.347   0.7289  -0.9909   0.4967
 I52  H381  H  HCH2  0   0.212   3.0170  -0.4117  11.1065
 I52  H382  H  HCH2  0   0.212   1.4762  -0.9175  11.7614
 I52  H391  H  HCH3  0   0.226   3.0591  -0.3872  13.6090
 I52  H392  H  HCH3  0   0.217   3.2879   1.2399  12.9746
 I52  H393  H  HCH3  0   0.216   1.7253   0.7623  13.6298
 I52  H371  H  HCH2  0   0.211   0.5661   1.3839  11.4157
 I52  H372  H  HCH2  0   0.212   2.1093   1.8988  10.7667
 I52  H351  H  HCH2  0   0.243  -0.6018   1.9743   9.2527
 I52  H352  H  HCH2  0   0.242   0.9247   2.5331   8.5909
 I52  H361  H  HCH2  0   0.223   1.8935   0.2439   8.9086
 I52  H362  H  HCH2  0   0.222   0.3677  -0.3079   9.5671
 I52  H251  H  HCH3  0   0.239  -2.3834  -0.2750  -7.5157
 I52  H252  H  HCH3  0   0.240  -1.3796  -1.3120  -6.5069
 I52  H253  H  HCH3  0   0.227  -3.1336  -1.4468  -6.4318
 I52  H241  H  HCH3  0   0.226  -4.5429   0.3157  -5.2533
 I52  H242  H  HCH3  0   0.240  -3.8033   1.8502  -4.7803
 I52  H243  H  HCH3  0   0.245  -3.9111   1.4120  -6.4753
 I52  H71   H  HCH2  0   0.215   1.4777  -1.2751  -5.5101
 I52  H72   H  HCH2  0   0.237   0.4875  -0.0558  -6.2980
 I52  H91   H  HCH2  0   0.198   3.0156   0.0242  -7.4414
 I52  H92   H  HCH2  0   0.242   1.8128   1.3176  -7.5021
 I52  H131  H  HCH2  0   0.240   3.1534   0.1394  -3.7421
 I52  H132  H  HCH2  0   0.202   3.8215  -0.6939  -5.1454
 I52  H121  H  HCH2  0   0.236   5.4078   0.9898  -4.3434
 I52  H122  H  HCH2  0   0.200   4.1626   2.2490  -4.3807
 I52  H101  H  HCH2  0   0.236   4.1138   2.1380  -7.9962
 I52  H102  H  HCH2  0   0.200   3.3707   2.9429  -6.6042
 I52  H31   H  HCR6  0   0.254  -1.9136   0.1934   8.0291
 I52  H23   H  HCH1  0   0.245  -1.6062   1.0742  -5.6120
 I52  H4    H  HCH1  0   0.286  -2.8002  -1.1870  -4.0068
 I52  H61   H  HCH2  0   0.279   0.0174   1.0627  -4.1846
 I52  H62   H  HCH2  0   0.256   1.0482   0.0015  -3.2948
 I52  H1    H  HOH1  0   0.478  -4.5168   1.7562  -1.4989
 I52  H2    H  HNH1  0   0.419  -4.1137  -0.4867  -2.4552
 I52  H27   H  HNH1  0   0.427   0.6067  -0.3920   2.8727
 I52  H33   H  HCR6  0   0.257   1.5319   2.0429   6.2952
 I52  H34   H  HCR6  0   0.258   0.9106   1.1959   4.1121
 I52  H30   H  HCR6  0   0.260  -2.5588  -0.6700   5.8319
 I52  H16   H  HCR6  0   0.281  -2.5618  -2.1739  -1.1021
 I52  H20   H  HCR6  0   0.285   1.6582  -1.4012  -1.3721
 I52  H17   H  HCR6  0   0.294  -2.5588  -1.4540   1.2106
 I52  H19   H  HCR6  0   0.286   1.6612  -0.6758   0.9490
 I52  C28   C  C     0   0.536  -1.3213  -0.3800   3.4978
 I52  C25   C  CH3   0  -0.663  -2.3068  -0.7409  -6.5331
 I52  C24   C  CH3   0  -0.668  -3.7331   1.0140  -5.4760
 I52  C7    C  CH2   0  -0.254   1.1589  -0.2253  -5.4531
 I52  O26   O  O     0  -0.455  -1.7166   1.5827  -2.6343
 I52  O1    O  OH1   0  -0.533  -3.9384   1.0517  -1.1773

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
 I52  C38  C39   single    1.522  0.020  1.522
 I52  C38  C37   single    1.524  0.020  1.524
 I52  C38  H381  single    0.970  0.020  1.090
 I52  C38  H382  single    0.970  0.020  1.090
 I52  C39  H391  single    0.970  0.020  1.090
 I52  C39  H392  single    0.970  0.020  1.090
 I52  C39  H393  single    0.970  0.020  1.090
 I52  C37  C36   single    1.523  0.020  1.523
 I52  C37  H371  single    0.970  0.020  1.090
 I52  C37  H372  single    0.970  0.020  1.090
 I52  C35  C36   single    1.531  0.020  1.531
 I52  C35  C32   single    1.500  0.020  1.500
 I52  C35  H351  single    0.970  0.020  1.090
 I52  C35  H352  single    0.970  0.020  1.090
 I52  C36  H361  single    0.970  0.020  1.090
 I52  C36  H362  single    0.970  0.020  1.090
 I52  C25  C23   single    1.525  0.020  1.525
 I52  C25  H251  single    0.970  0.020  1.090
 I52  C25  H252  single    0.970  0.020  1.090
 I52  C25  H253  single    0.970  0.020  1.090
 I52  C24  C23   single    1.526  0.020  1.526
 I52  C24  H241  single    0.970  0.020  1.090
 I52  C24  H242  single    0.970  0.020  1.090
 I52  C24  H243  single    0.970  0.020  1.090
 I52  N8   C7    single    1.449  0.020  1.449
 I52  N8   C9    single    1.451  0.020  1.451
 I52  N8   C13   single    1.452  0.020  1.452
 I52  C7   C6    single    1.525  0.020  1.525
 I52  C7   H71   single    0.970  0.020  1.090
 I52  C7   H72   single    0.970  0.020  1.090
 I52  C9   C10   single    1.517  0.020  1.517
 I52  C9   H91   single    0.970  0.020  1.090
 I52  C9   H92   single    0.970  0.020  1.090
 I52  C13  C12   single    1.517  0.020  1.517
 I52  C13  H131  single    0.970  0.020  1.090
 I52  C13  H132  single    0.970  0.020  1.090
 I52  O11  C12   single    1.411  0.020  1.411
 I52  O11  C10   single    1.411  0.020  1.411
 I52  C12  H121  single    0.970  0.020  1.090
 I52  C12  H122  single    0.970  0.020  1.090
 I52  C10  H101  single    0.970  0.020  1.090
 I52  C10  H102  single    0.970  0.020  1.090
 I52  C31  C30   aromatic  1.383  0.020  1.383
 I52  C31  C32   aromatic  1.395  0.020  1.395
 I52  C31  H31   single    0.930  0.020  1.080
 I52  C23  C4    single    1.540  0.020  1.540
 I52  C23  H23   single    0.970  0.020  1.090
 I52  O26  C3    double    1.218  0.020  1.218
 I52  C4   N5    single    1.462  0.020  1.462
 I52  C4   C3    single    1.530  0.020  1.530
 I52  C4   H4    single    0.970  0.020  1.090
 I52  C6   N5    single    1.469  0.020  1.469
 I52  C6   H61   single    0.970  0.020  1.090
 I52  C6   H62   single    0.970  0.020  1.090
 I52  S14  N5    single    1.652  0.020  1.652
 I52  S14  O21   double    1.454  0.020  1.454
 I52  S14  C15   single    1.766  0.020  1.766
 I52  S14  O22   double    1.454  0.020  1.454
 I52  C3   N2    single    1.342  0.020  1.342
 I52  O1   N2    single    1.358  0.020  1.358
 I52  O1   H1    single    0.850  0.020  0.980
 I52  N2   H2    single    0.860  0.020  1.020
 I52  O41  C28   double    1.217  0.020  1.217
 I52  C28  N27   single    1.363  0.020  1.363
 I52  C28  C29   single    1.491  0.020  1.491
 I52  N27  C18   single    1.390  0.020  1.390
 I52  N27  H27   single    0.860  0.020  1.020
 I52  C29  C34   aromatic  1.394  0.020  1.394
 I52  C29  C30   aromatic  1.395  0.020  1.395
 I52  C33  C34   aromatic  1.386  0.020  1.386
 I52  C33  C32   aromatic  1.392  0.020  1.392
 I52  C33  H33   single    0.930  0.020  1.080
 I52  C34  H34   single    0.930  0.020  1.080
 I52  C30  H30   single    0.930  0.020  1.080
 I52  C16  C15   aromatic  1.387  0.020  1.387
 I52  C16  C17   aromatic  1.384  0.020  1.384
 I52  C16  H16   single    0.930  0.020  1.080
 I52  C18  C17   aromatic  1.398  0.020  1.398
 I52  C18  C19   aromatic  1.400  0.020  1.400
 I52  C15  C20   aromatic  1.391  0.020  1.391
 I52  C20  C19   aromatic  1.379  0.020  1.379
 I52  C20  H20   single    0.930  0.020  1.080
 I52  C17  H17   single    0.930  0.020  1.080
 I52  C19  H19   single    0.930  0.020  1.080

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
 I52  H382  C38  H381  106.09  3.000
 I52  H382  C38  C37   109.21  3.000
 I52  H381  C38  C37   109.29  3.000
 I52  H382  C38  C39   109.65  3.000
 I52  H381  C38  C39   109.56  3.000
 I52  C37   C38  C39   112.82  3.000
 I52  H393  C39  H392  107.48  3.000
 I52  H393  C39  H391  107.59  3.000
 I52  H392  C39  H391  107.66  3.000
 I52  H393  C39  C38   111.19  3.000
 I52  H392  C39  C38   111.13  3.000
 I52  H391  C39  C38   111.60  3.000
 I52  H372  C37  H371  106.14  3.000
 I52  H372  C37  C36   109.44  3.000
 I52  H371  C37  C36   109.39  3.000
 I52  H372  C37  C38   109.36  3.000
 I52  H371  C37  C38   109.32  3.000
 I52  C36   C37  C38   112.96  3.000
 I52  H352  C35  H351  106.76  3.000
 I52  H352  C35  C32   109.92  3.000
 I52  H351  C35  C32   109.78  3.000
 I52  H352  C35  C36   109.36  3.000
 I52  H351  C35  C36   109.18  3.000
 I52  C32   C35  C36   111.71  3.000
 I52  H362  C36  H361  106.23  3.000
 I52  H362  C36  C35   109.09  3.000
 I52  H361  C36  C35   109.26  3.000
 I52  H362  C36  C37   109.60  3.000
 I52  H361  C36  C37   109.68  3.000
 I52  C35   C36  C37   112.77  3.000
 I52  C13   N8   C9    109.62  3.000
 I52  C13   N8   C7    112.77  3.000
 I52  C9    N8   C7    113.03  3.000
 I52  H92   C9   H91   107.15  3.000
 I52  H92   C9   C10   108.73  3.000
 I52  H91   C9   C10   109.59  3.000
 I52  H92   C9   N8    109.47  3.000
 I52  H91   C9   N8    112.06  3.000
 I52  C10   C9   N8    109.75  3.000
 I52  H132  C13  H131  106.83  3.000
 I52  H132  C13  C12   109.75  3.000
 I52  H131  C13  C12   108.46  3.000
 I52  H132  C13  N8    111.48  3.000
 I52  H131  C13  N8    110.30  3.000
 I52  C12   C13  N8    109.92  3.000
 I52  C10   O11  C12   110.98  3.000
 I52  H122  C12  H121  107.92  3.000
 I52  H122  C12  O11   110.49  3.000
 I52  H121  C12  O11   107.41  3.000
 I52  H122  C12  C13   109.20  3.000
 I52  H121  C12  C13   110.16  3.000
 I52  O11   C12  C13   111.58  3.000
 I52  H102  C10  H101  107.94  3.000
 I52  H102  C10  O11   110.41  3.000
 I52  H101  C10  O11   107.42  3.000
 I52  H102  C10  C9    109.13  3.000
 I52  H101  C10  C9    110.22  3.000
 I52  O11   C10  C9    111.65  3.000
 I52  H31   C31  C32   119.58  3.000
 I52  H31   C31  C30   119.31  3.000
 I52  C32   C31  C30   121.11  3.000
 I52  H23   C23  C4    108.58  3.000
 I52  H23   C23  C24   107.77  3.000
 I52  C4    C23  C24   111.32  3.000
 I52  H23   C23  C25   109.45  3.000
 I52  C4    C23  C25   109.89  3.000
 I52  C24   C23  C25   109.77  3.000
 I52  H4    C4   C3    109.26  3.000
 I52  H4    C4   N5    107.31  3.000
 I52  C3    C4   N5    111.45  3.000
 I52  H4    C4   C23   105.85  3.000
 I52  C3    C4   C23   111.78  3.000
 I52  N5    C4   C23   110.93  3.000
 I52  H62   C6   H61   104.87  3.000
 I52  H62   C6   N5    110.38  3.000
 I52  H61   C6   N5    108.13  3.000
 I52  H62   C6   C7    111.17  3.000
 I52  H61   C6   C7    108.78  3.000
 I52  N5    C6   C7    113.12  3.000
 I52  O22   S14  C15   107.79  3.000
 I52  O22   S14  O21   119.88  3.000
 I52  C15   S14  O21   107.49  3.000
 I52  O22   S14  N5    107.26  3.000
 I52  C15   S14  N5    107.05  3.000
 I52  O21   S14  N5    106.76  3.000
 I52  S14   N5   C6    117.21  3.000
 I52  S14   N5   C4    118.48  3.000
 I52  C6    N5   C4    120.04  3.000
 I52  N2    C3   C4    113.01  3.000
 I52  N2    C3   O26   123.51  3.000
 I52  C4    C3   O26   123.46  3.000
 I52  H2    N2   O1    115.18  3.000
 I52  H2    N2   C3    123.69  3.000
 I52  O1    N2   C3    120.50  3.000
 I52  H27   N27  C18   114.28  3.000
 I52  H27   N27  C28   116.66  3.000
 I52  C18   N27  C28   129.05  3.000
 I52  C30   C29  C34   118.66  3.000
 I52  C30   C29  C28   117.83  3.000
 I52  C34   C29  C28   123.48  3.000
 I52  H33   C33  C32   119.71  3.000
 I52  H33   C33  C34   119.15  3.000
 I52  C32   C33  C34   121.13  3.000
 I52  H34   C34  C33   118.01  3.000
 I52  H34   C34  C29   121.51  3.000
 I52  C33   C34  C29   120.45  3.000
 I52  H30   C30  C29   119.92  3.000
 I52  H30   C30  C31   119.55  3.000
 I52  C29   C30  C31   120.53  3.000
 I52  C33   C32  C31   118.10  3.000
 I52  C33   C32  C35   121.21  3.000
 I52  C31   C32  C35   120.66  3.000
 I52  H16   C16  C17   118.47  3.000
 I52  H16   C16  C15   120.92  3.000
 I52  C17   C16  C15   120.60  3.000
 I52  C19   C18  C17   119.03  3.000
 I52  C19   C18  N27   116.46  3.000
 I52  C17   C18  N27   124.51  3.000
 I52  C20   C15  C16   120.05  3.000
 I52  C20   C15  S14   120.02  3.000
 I52  C16   C15  S14   119.92  3.000
 I52  H20   C20  C19   119.17  3.000
 I52  H20   C20  C15   121.32  3.000
 I52  C19   C20  C15   119.50  3.000
 I52  H17   C17  C18   121.11  3.000
 I52  H17   C17  C16   119.08  3.000
 I52  C18   C17  C16   119.80  3.000
 I52  H19   C19  C20   119.05  3.000
 I52  H19   C19  C18   119.95  3.000
 I52  C20   C19  C18   121.00  3.000
 I52  C29   C28  N27   115.20  3.000
 I52  C29   C28  O41   121.39  3.000
 I52  N27   C28  O41   123.40  3.000
 I52  H253  C25  H252  107.66  3.000
 I52  H253  C25  H251  107.87  3.000
 I52  H252  C25  H251  107.79  3.000
 I52  H253  C25  C23   110.33  3.000
 I52  H252  C25  C23   112.63  3.000
 I52  H251  C25  C23   110.40  3.000
 I52  H243  C24  H242  107.12  3.000
 I52  H243  C24  H241  107.41  3.000
 I52  H242  C24  H241  108.22  3.000
 I52  H243  C24  C23   109.61  3.000
 I52  H242  C24  C23   113.03  3.000
 I52  H241  C24  C23   111.22  3.000
 I52  H72   C7   H71   106.66  3.000
 I52  H72   C7   C6    108.41  3.000
 I52  H71   C7   C6    110.99  3.000
 I52  H72   C7   N8    108.35  3.000
 I52  H71   C7   N8    112.32  3.000
 I52  C6    C7   N8    109.95  3.000
 I52  H1    O1   N2    106.43  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
 I52  CONST_01  C34   C29  C30  C31     0.00   0.0  0
 I52  CONST_02  C34   C33  C32  C31     0.00   0.0  0
 I52  CONST_03  C32   C33  C34  C29     0.00   0.0  0
 I52  CONST_04  C32   C31  C30  C29     0.00   0.0  0
 I52  CONST_05  C30   C29  C34  C33     0.00   0.0  0
 I52  CONST_06  C30   C31  C32  C33     0.00   0.0  0
 I52  CONST_07  C19   C20  C15  C16     0.00   0.0  0
 I52  CONST_08  C19   C18  C17  C16     0.00   0.0  0
 I52  CONST_09  C15   C16  C17  C18     0.00   0.0  0
 I52  CONST_10  C15   C20  C19  C18     0.00   0.0  0
 I52  CONST_11  C17   C16  C15  C20     0.00   0.0  0
 I52  CONST_12  C17   C18  C19  C20     0.00   0.0  0
 I52  CONST_13  C30   C31  C32  C35   180.00   0.0  0
 I52  CONST_14  C34   C33  C32  C35   180.00   0.0  0
 I52  CONST_15  C28   C29  C30  C31   180.00   0.0  0
 I52  CONST_16  C17   C16  C15  S14   180.00   0.0  0
 I52  CONST_17  C19   C20  C15  S14   180.00   0.0  0
 I52  CONST_18  C33   C34  C29  C28   180.00   0.0  0
 I52  CONST_19  C16   C17  C18  N27   180.00   0.0  0
 I52  CONST_20  C20   C19  C18  N27   180.00   0.0  0
 I52  CONST_21  H33   C33  C32  C31   180.00   0.0  0
 I52  CONST_22  H31   C31  C30  C29   180.00   0.0  0
 I52  CONST_23  H30   C30  C29  C34   180.00   0.0  0
 I52  CONST_24  H34   C34  C29  C30   180.00   0.0  0
 I52  CONST_25  H20   C20  C15  C16   180.00   0.0  0
 I52  CONST_26  H16   C16  C17  C18   180.00   0.0  0
 I52  CONST_27  H17   C17  C16  C15   180.00   0.0  0
 I52  CONST_28  H19   C19  C20  C15   180.00   0.0  0
 I52  CONST_29  C18   N27  C28  C29   180.00   0.0  0
 I52  CONST_30  C17   C18  N27  C28     0.00   0.0  0
 I52  CONST_31  C19   C18  N27  C28   180.00   0.0  0
 I52  CONST_32  H27   N27  C18  C17   180.00   0.0  0
 I52  CONST_33  C18   N27  C28  O41     0.00   0.0  0
 I52  CONST_34  O1    N2   C3   O26     0.00   0.0  0
 I52  CONST_35  O1    N2   C3   C4    180.00   0.0  0
 I52  CONST_36  H2    N2   C3   O26   180.00   0.0  0
 I52  Var_01    O11   C10  C9   N8     57.48  30.0  1
 I52  Var_02    O11   C12  C13  N8    -57.19  30.0  1
 I52  Var_03    C12   C13  N8   C9     57.24  30.0  1
 I52  Var_04    C10   C9   N8   C13   -57.30  30.0  1
 I52  Var_05    C31   C32  C35  C36    81.26  30.0  2
 I52  Var_06    C6    C7   N8   C9   -153.54  30.0  3
 I52  Var_07    C16   C15  S14  N5     91.11  30.0  2
 I52  Var_08    C34   C29  C28  O41  -154.90  30.0  2
 I52  Var_09    C32   C35  C36  C37  -179.84  30.0  1
 I52  Var_10    N5    C6   C7   N8   -179.84  30.0  3
 I52  Var_11    C15   S14  N5   C4    -79.19  30.0  1
 I52  Var_12    C35   C36  C37  C38   178.46  30.0  3
 I52  Var_13    C36   C37  C38  C39   179.66  30.0  3
 I52  Var_14    C4    N5   C6   C7   -111.23  30.0  3
 I52  Var_15    H391  C39  C38  C37   178.84  30.0  3
 I52  Var_16    H241  C24  C23  C25    63.91  30.0  3
 I52  Var_17    H251  C25  C23  C24    63.11  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
 I52  chir_01  C4  C23  N5  C3  negativ

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
 I52  plan-1  C35  0.020
 I52  plan-1  C31  0.020
 I52  plan-1  C29  0.020
 I52  plan-1  C33  0.020
 I52  plan-1  C34  0.020
 I52  plan-1  C30  0.020
 I52  plan-1  C32  0.020
 I52  plan-1  H31  0.020
 I52  plan-1  H33  0.020
 I52  plan-1  H34  0.020
 I52  plan-1  H30  0.020
 I52  plan-1  C28  0.020
 I52  plan-2  S14  0.020
 I52  plan-2  N27  0.020
 I52  plan-2  C16  0.020
 I52  plan-2  C18  0.020
 I52  plan-2  C15  0.020
 I52  plan-2  C20  0.020
 I52  plan-2  C17  0.020
 I52  plan-2  C19  0.020
 I52  plan-2  H16  0.020
 I52  plan-2  H20  0.020
 I52  plan-2  H17  0.020
 I52  plan-2  H19  0.020
 I52  plan-3  O41  0.020
 I52  plan-3  N27  0.020
 I52  plan-3  C29  0.020
 I52  plan-3  C18  0.020
 I52  plan-3  H27  0.020
 I52  plan-3  C28  0.020
 I52  plan-4  C4   0.020
 I52  plan-4  C3   0.020
 I52  plan-4  N2   0.020
 I52  plan-4  H2   0.020
 I52  plan-4  O26  0.020
 I52  plan-4  O1   0.020

