# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version 1.18.1-3865-
#   - file written: Fri May 22 12:19:37 2020
#   Inital geometry file: a 247 line input string
#   Ligand name: (2R,4S)-N-{(1R,2R)-4-[(1H-benzimidazol-2-ylmethyl)amino]-1-benzyl-2-hydroxy-4-oxobutyl}-2-{(1R)-2-(benzylamino)-2-oxo-1-[(phenylacetyl)amino]ethyl}-5,5-dimethyl-1,3-thiazolidine-4-carboxamide (non-preferred name)
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CC1(C)S[C@@H](N[C@H]1C(=O)N[C@H](Cc2ccccc2)[C@H](O)CC(=O)NCc3[nH]c4ccccc4n3)[C@H](NC(=O)Cc5ccccc5)C(=O)NCc6ccccc6
#
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
 G37  G37  '(2R,4S)-N-{(1R,2R)-4-[(1H-benzimidazol-2-ylmethyl)amino]-1-benzyl-2-hydroxy-4-oxobutyl}-2-{(1R)-2-(benzylamino)-2-oxo-1-[(phenylacetyl)amino]ethyl}-5,5-dimethyl-1,3-thiazolidine-4-carboxamide (non-preferred name)'  ligand  102  55  .  2021-08-10  2021-08-10  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as OK
;

data_comp_G37
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
 G37  C1    C  CH2   0  -0.623  -2.2881  -0.1560   4.5529
 G37  C2    C  CH1   0  -0.103  -3.2060   0.3586   2.2712
 G37  C3    C  C     0   0.575  -1.1012  -0.0094   1.0606
 G37  C4    C  CH1   0  -0.210  -0.1227   0.6968   0.1210
 G37  C5    C  CH1   0  -0.238   0.7360  -1.1687  -1.1364
 G37  C6    C  CT    0  -0.190   1.3217   0.7545   0.6578
 G37  C7    C  CH3   0  -0.658   1.4051   0.8383   2.1767
 G37  C8    C  CH3   0  -0.624   2.0613   1.9339   0.0348
 G37  C9    C  CH1   0  -0.165   1.3133  -1.4863  -2.5246
 G37  C11   C  CH2   0  -0.693   3.2039   1.0012  -4.6393
 G37  C12   C  CR6   0   0.153   3.5371   1.0241  -6.1014
 G37  C13   C  CR16  0  -0.292   2.5854   1.4250  -7.0346
 G37  C14   C  CR16  0  -0.244   2.8820   1.4320  -8.3912
 G37  C15   C  CR16  0  -0.270   4.1367   1.0328  -8.8323
 G37  C16   C  CR16  0  -0.244   5.0918   0.6297  -7.9079
 G37  C17   C  CR16  0  -0.301   4.7918   0.6254  -6.5525
 G37  C18   C  C     0   0.539   0.2255  -2.1711  -3.3590
 G37  C19   C  CH2   0  -0.334  -1.5339  -1.8674  -5.0370
 G37  C20   C  CH1   0   0.043  -3.3021   0.6647   3.7683
 G37  C21   C  CR16  0  -0.235  -0.6646   0.0190  -8.2111
 G37  C22   C  CR16  0  -0.290  -0.5418  -0.7437  -7.0596
 G37  C23   C  CR6   0   0.078  -1.6591  -1.0172  -6.2719
 G37  C24   C  CR16  0  -0.313  -2.8949  -0.5086  -6.6562
 G37  C25   C  CR16  0  -0.240  -3.0194   0.2560  -7.8100
 G37  C26   C  CR16  0  -0.265  -1.9039   0.5214  -8.5906
 G37  C27   C  CR16  0  -0.278   3.9694  -1.0175  10.7811
 G37  C28   C  CR16  0  -0.308   2.6535  -0.7208  11.0943
 G37  C29   C  CR56  0   0.329   1.7854  -0.5381  10.0251
 G37  C30   C  CR56  0   0.153   2.2002  -0.6450   8.6878
 G37  C31   C  CR16  0  -0.334   3.5290  -0.9437   8.3924
 G37  C32   C  CR16  0  -0.271   4.4014  -1.1269   9.4510
 G37  C33   C  CR5   0   0.436   0.1209  -0.1882   8.6375
 G37  C34   C  CH2   0  -0.334  -1.2651   0.1122   8.1758
 G37  C35   C  CR16  0  -0.286  -4.2019  -0.4432  -0.6271
 G37  C36   C  CR6   0   0.131  -4.1213   0.8056  -0.0132
 G37  C37   C  CR16  0  -0.322  -3.7066   1.8937  -0.7783
 G37  C38   C  CR16  0  -0.235  -3.3701   1.7422  -2.1172
 G37  C39   C  CR16  0  -0.283  -3.4467   0.4915  -2.7146
 G37  C40   C  CR16  0  -0.252  -3.8686  -0.6011  -1.9657
 G37  C41   C  CH2   0  -0.530  -4.3670   0.9609   1.4626
 G37  C42   C  C     0   0.584  -2.4511   0.0048   6.0488
 G37  N1    N  NH1   0  -0.647  -1.9463   0.8142   1.7147
 G37  N2    N  NH1   0  -0.592  -0.0544   0.0446  -1.1682
 G37  N3    N  NH1   0  -0.655   1.8508  -0.3017  -3.1232
 G37  N4    N  NH1   0  -0.629  -0.4820  -1.3774  -4.1728
 G37  N5    N  NR15  0  -0.702   0.4482  -0.2430   9.9511
 G37  N6    N  N     0  -0.499   1.1319  -0.4191   7.8493
 G37  N7    N  NH1   0  -0.651  -1.3036   0.0705   6.7384
 G37  O1    O  O     0  -0.461  -1.1279  -1.2237   1.1689
 G37  O2    O  O     0  -0.469   2.9649  -1.3944  -4.7413
 G37  O3    O  O     0  -0.487   0.0114  -3.3655  -3.2225
 G37  O4    O  OH1   0  -0.661  -3.1738   2.0413   4.0378
 G37  O5    O  O     0  -0.501  -3.5477   0.0403   6.5895
 G37  S1    S  S2    0   0.036   2.0555  -0.8284   0.0764
 G37  H11   H  HCH2  0   0.287  -2.4223  -1.2163   4.3189
 G37  H12   H  HCH2  0   0.254  -1.2721   0.1004   4.2386
 G37  H2    H  HCH1  0   0.268  -3.2341  -0.7260   2.1545
 G37  H4    H  HCH1  0   0.281  -0.4620   1.7261  -0.0368
 G37  H5    H  HCH1  0   0.295   0.1888  -2.0492  -0.7929
 G37  H71   H  HCH3  0   0.256   2.4457   0.8924   2.4979
 G37  H72   H  HCH3  0   0.242   0.9076   1.7436   2.5311
 G37  H73   H  HCH3  0   0.248   0.9535  -0.0239   2.6660
 G37  H81   H  HCH3  0   0.247   3.1279   1.8798   0.2502
 G37  H82   H  HCH3  0   0.233   1.9392   1.9610  -1.0466
 G37  H83   H  HCH3  0   0.239   1.6821   2.8750   0.4388
 G37  H9    H  HCH1  0   0.301   2.0964  -2.2387  -2.4018
 G37  H111  H  HCH2  0   0.281   2.4899   1.7908  -4.3946
 G37  H112  H  HCH2  0   0.303   4.0993   1.2014  -4.0428
 G37  H13   H  HCR6  0   0.248   1.6033   1.7386  -6.6990
 G37  H14   H  HCR6  0   0.254   2.1336   1.7534  -9.1048
 G37  H15   H  HCR6  0   0.255   4.3696   1.0391  -9.8893
 G37  H16   H  HCR6  0   0.255   6.0727   0.3177  -8.2426
 G37  H17   H  HCR6  0   0.249   5.5455   0.3172  -5.8376
 G37  H191  H  HCH2  0   0.278  -1.2979  -2.8964  -5.3140
 G37  H192  H  HCH2  0   0.253  -2.4900  -1.9012  -4.5058
 G37  H20   H  HCH1  0   0.250  -4.3067   0.3846   4.0962
 G37  H21   H  HCR6  0   0.256   0.2098   0.2181  -8.8168
 G37  H22   H  HCR6  0   0.254   0.4313  -1.1269  -6.7730
 G37  H24   H  HCR6  0   0.254  -3.7713  -0.7123  -6.0516
 G37  H25   H  HCR6  0   0.259  -3.9883   0.6454  -8.0945
 G37  H26   H  HCR6  0   0.258  -1.9969   1.1172  -9.4892
 G37  H28   H  HCR6  0   0.267   2.3227  -0.6364  12.1210
 G37  H31   H  HCR6  0   0.256   3.8634  -1.0303   7.3665
 G37  H32   H  HCR6  0   0.253   5.4394  -1.3590   9.2518
 G37  H341  H  HCH2  0   0.278  -1.5724   1.0916   8.5579
 G37  H342  H  HCH2  0   0.279  -1.9578  -0.6191   8.6013
 G37  H35   H  HCR6  0   0.252  -4.5263  -1.3050  -0.0558
 G37  H37   H  HCR6  0   0.254  -3.6405   2.8736  -0.3189
 G37  H38   H  HCR6  0   0.259  -3.0471   2.6004  -2.6922
 G37  H39   H  HCR6  0   0.249  -3.1887   0.3757  -3.7600
 G37  H40   H  HCR6  0   0.257  -3.9413  -1.5802  -2.4228
 G37  H411  H  HCH2  0   0.267  -5.2899   0.4600   1.7638
 G37  H412  H  HCH2  0   0.257  -4.4832   2.0189   1.7106
 G37  HN1   H  HNH1  0   0.397  -1.8986   1.7918   1.4695
 G37  HN2   H  HNH1  0   0.375  -0.9769  -0.1125  -1.5621
 G37  HN3   H  HNH1  0   0.410   1.5616   0.5829  -2.7307
 G37  HN4   H  HNH1  0   0.398  -0.2600  -0.3946  -4.2086
 G37  HN5   H  HNR5  0   0.423  -0.1780  -0.0985  10.7277
 G37  HN7   H  HNH1  0   0.406  -0.4176   0.0134   6.2587
 G37  HO4   H  HOH1  0   0.444  -2.2576   2.3020   3.8910
 G37  C10   C  C     0   0.567   2.6668  -0.3468  -4.1945
 G37  H27   H  HCR6  0   0.256   4.6816  -1.1684  11.5816

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
 G37  C1   C20   single    1.522  0.020  1.522
 G37  C1   C42   single    1.513  0.020  1.513
 G37  C1   H11   single    0.970  0.020  1.090
 G37  C1   H12   single    0.970  0.020  1.090
 G37  C2   C20   single    1.531  0.020  1.531
 G37  C2   C41   single    1.538  0.020  1.538
 G37  C2   N1    single    1.450  0.020  1.450
 G37  C2   H2    single    0.970  0.020  1.090
 G37  C3   C4    single    1.529  0.020  1.529
 G37  C3   N1    single    1.349  0.020  1.349
 G37  C3   O1    double    1.219  0.020  1.219
 G37  C4   C6    single    1.542  0.020  1.542
 G37  C4   N2    single    1.446  0.020  1.446
 G37  C4   H4    single    0.970  0.020  1.090
 G37  C5   C9    single    1.537  0.020  1.537
 G37  C5   N2    single    1.448  0.020  1.448
 G37  C5   S1    single    1.824  0.020  1.824
 G37  C5   H5    single    0.970  0.020  1.090
 G37  C6   C7    single    1.523  0.020  1.523
 G37  C6   C8    single    1.525  0.020  1.525
 G37  C6   S1    single    1.839  0.020  1.839
 G37  C7   H71   single    0.970  0.020  1.090
 G37  C7   H72   single    0.970  0.020  1.090
 G37  C7   H73   single    0.970  0.020  1.090
 G37  C8   H81   single    0.970  0.020  1.090
 G37  C8   H82   single    0.970  0.020  1.090
 G37  C8   H83   single    0.970  0.020  1.090
 G37  C9   C18   single    1.532  0.020  1.532
 G37  C9   N3    single    1.432  0.020  1.432
 G37  C9   H9    single    0.970  0.020  1.090
 G37  C10  C11   single    1.518  0.020  1.518
 G37  C10  N3    single    1.347  0.020  1.347
 G37  C10  O2    double    1.219  0.020  1.219
 G37  C11  C12   single    1.500  0.020  1.500
 G37  C11  H111  single    0.970  0.020  1.090
 G37  C11  H112  single    0.970  0.020  1.090
 G37  C12  C13   aromatic  1.392  0.020  1.392
 G37  C12  C17   aromatic  1.392  0.020  1.392
 G37  C13  C14   aromatic  1.389  0.020  1.389
 G37  C13  H13   single    0.930  0.020  1.080
 G37  C14  C15   aromatic  1.389  0.020  1.389
 G37  C14  H14   single    0.930  0.020  1.080
 G37  C15  C16   aromatic  1.389  0.020  1.389
 G37  C15  H15   single    0.930  0.020  1.080
 G37  C16  C17   aromatic  1.388  0.020  1.388
 G37  C16  H16   single    0.930  0.020  1.080
 G37  C17  H17   single    0.930  0.020  1.080
 G37  C18  N4    single    1.339  0.020  1.339
 G37  C18  O3    double    1.221  0.020  1.221
 G37  C19  C23   single    1.504  0.020  1.504
 G37  C19  N4    single    1.447  0.020  1.447
 G37  C19  H191  single    0.970  0.020  1.090
 G37  C19  H192  single    0.970  0.020  1.090
 G37  C20  O4    single    1.409  0.020  1.409
 G37  C20  H20   single    0.970  0.020  1.090
 G37  C21  C22   aromatic  1.387  0.020  1.387
 G37  C21  C26   aromatic  1.390  0.020  1.390
 G37  C21  H21   single    0.930  0.020  1.080
 G37  C22  C23   aromatic  1.394  0.020  1.394
 G37  C22  H22   single    0.930  0.020  1.080
 G37  C23  C24   aromatic  1.391  0.020  1.391
 G37  C24  C25   aromatic  1.390  0.020  1.390
 G37  C24  H24   single    0.930  0.020  1.080
 G37  C25  C26   aromatic  1.387  0.020  1.387
 G37  C25  H25   single    0.930  0.020  1.080
 G37  C26  H26   single    0.930  0.020  1.080
 G37  C27  C28   aromatic  1.385  0.020  1.385
 G37  C27  C32   aromatic  1.403  0.020  1.403
 G37  C27  H27   single    0.930  0.020  1.080
 G37  C28  C29   aromatic  1.389  0.020  1.389
 G37  C28  H28   single    0.930  0.020  1.080
 G37  C29  C30   aromatic  1.404  0.020  1.404
 G37  C29  N5    aromatic  1.371  0.020  1.371
 G37  C30  C31   aromatic  1.394  0.020  1.394
 G37  C30  N6    aromatic  1.377  0.020  1.377
 G37  C31  C32   aromatic  1.384  0.020  1.384
 G37  C31  H31   single    0.930  0.020  1.080
 G37  C32  H32   single    0.930  0.020  1.080
 G37  C33  C34   single    1.491  0.020  1.491
 G37  C33  N5    aromatic  1.355  0.020  1.355
 G37  C33  N6    aromatic  1.303  0.020  1.303
 G37  C34  N7    single    1.439  0.020  1.439
 G37  C34  H341  single    0.970  0.020  1.090
 G37  C34  H342  single    0.970  0.020  1.090
 G37  C35  C36   aromatic  1.394  0.020  1.394
 G37  C35  C40   aromatic  1.388  0.020  1.388
 G37  C35  H35   single    0.930  0.020  1.080
 G37  C36  C37   aromatic  1.393  0.020  1.393
 G37  C36  C41   single    1.504  0.020  1.504
 G37  C37  C38   aromatic  1.389  0.020  1.389
 G37  C37  H37   single    0.930  0.020  1.080
 G37  C38  C39   aromatic  1.388  0.020  1.388
 G37  C38  H38   single    0.930  0.020  1.080
 G37  C39  C40   aromatic  1.390  0.020  1.390
 G37  C39  H39   single    0.930  0.020  1.080
 G37  C40  H40   single    0.930  0.020  1.080
 G37  C41  H411  single    0.970  0.020  1.090
 G37  C41  H412  single    0.970  0.020  1.090
 G37  C42  N7    single    1.340  0.020  1.340
 G37  C42  O5    double    1.223  0.020  1.223
 G37  N1   HN1   single    0.890  0.020  1.040
 G37  N2   HN2   single    0.890  0.020  1.040
 G37  N3   HN3   single    0.860  0.020  1.020
 G37  N4   HN4   single    0.860  0.020  1.020
 G37  N5   HN5   single    0.860  0.020  1.020
 G37  N7   HN7   single    0.860  0.020  1.020
 G37  O4   HO4   single    0.850  0.020  0.980

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
 G37  H12   C1   H11   106.23  3.000
 G37  H12   C1   C42   111.05  3.000
 G37  H11   C1   C42   107.53  3.000
 G37  H12   C1   C20   110.13  3.000
 G37  H11   C1   C20   109.30  3.000
 G37  C42   C1   C20   112.36  3.000
 G37  H2    C2   N1    107.07  3.000
 G37  H2    C2   C41   108.28  3.000
 G37  N1    C2   C41   109.32  3.000
 G37  H2    C2   C20   107.56  3.000
 G37  N1    C2   C20   111.52  3.000
 G37  C41   C2   C20   112.86  3.000
 G37  O1    C3   N1    123.44  3.000
 G37  O1    C3   C4    121.90  3.000
 G37  N1    C3   C4    114.63  3.000
 G37  H4    C4   N2    108.06  3.000
 G37  H4    C4   C6    107.77  3.000
 G37  N2    C4   C6    106.44  3.000
 G37  H4    C4   C3    108.92  3.000
 G37  N2    C4   C3    111.69  3.000
 G37  C6    C4   C3    113.75  3.000
 G37  H5    C5   S1    107.68  3.000
 G37  H5    C5   N2    114.14  3.000
 G37  S1    C5   N2    104.66  3.000
 G37  H5    C5   C9    107.80  3.000
 G37  S1    C5   C9    111.56  3.000
 G37  N2    C5   C9    111.00  3.000
 G37  S1    C6   C8    110.05  3.000
 G37  S1    C6   C7    109.92  3.000
 G37  C8    C6   C7    109.77  3.000
 G37  S1    C6   C4    103.39  3.000
 G37  C8    C6   C4    109.93  3.000
 G37  C7    C6   C4    113.61  3.000
 G37  H73   C7   H72   108.75  3.000
 G37  H73   C7   H71   107.62  3.000
 G37  H72   C7   H71   107.33  3.000
 G37  H73   C7   C6    112.43  3.000
 G37  H72   C7   C6    110.13  3.000
 G37  H71   C7   C6    110.41  3.000
 G37  H83   C8   H82   107.89  3.000
 G37  H83   C8   H81   108.03  3.000
 G37  H82   C8   H81   107.91  3.000
 G37  H83   C8   C6    110.29  3.000
 G37  H82   C8   C6    111.76  3.000
 G37  H81   C8   C6    110.83  3.000
 G37  H9    C9   N3    110.34  3.000
 G37  H9    C9   C18   105.20  3.000
 G37  N3    C9   C18   114.11  3.000
 G37  H9    C9   C5    108.06  3.000
 G37  N3    C9   C5    110.34  3.000
 G37  C18   C9   C5    108.52  3.000
 G37  H112  C11  H111  106.28  3.000
 G37  H112  C11  C12   110.29  3.000
 G37  H111  C11  C12   110.64  3.000
 G37  H112  C11  C10   106.99  3.000
 G37  H111  C11  C10   110.19  3.000
 G37  C12   C11  C10   112.21  3.000
 G37  C17   C12  C13   118.79  3.000
 G37  C17   C12  C11   120.79  3.000
 G37  C13   C12  C11   120.40  3.000
 G37  H13   C13  C14   119.63  3.000
 G37  H13   C13  C12   119.68  3.000
 G37  C14   C13  C12   120.69  3.000
 G37  H14   C14  C15   120.03  3.000
 G37  H14   C14  C13   119.85  3.000
 G37  C15   C14  C13   120.12  3.000
 G37  H15   C15  C16   120.24  3.000
 G37  H15   C15  C14   120.20  3.000
 G37  C16   C15  C14   119.56  3.000
 G37  H16   C16  C17   119.79  3.000
 G37  H16   C16  C15   120.07  3.000
 G37  C17   C16  C15   120.14  3.000
 G37  H17   C17  C16   119.65  3.000
 G37  H17   C17  C12   119.65  3.000
 G37  C16   C17  C12   120.69  3.000
 G37  O3    C18  N4    123.72  3.000
 G37  O3    C18  C9    120.04  3.000
 G37  N4    C18  C9    116.18  3.000
 G37  H192  C19  H191  106.44  3.000
 G37  H192  C19  N4    110.84  3.000
 G37  H191  C19  N4    108.28  3.000
 G37  H192  C19  C23   110.07  3.000
 G37  H191  C19  C23   110.03  3.000
 G37  N4    C19  C23   111.06  3.000
 G37  H20   C20  O4    106.06  3.000
 G37  H20   C20  C2    107.44  3.000
 G37  O4    C20  C2    112.14  3.000
 G37  H20   C20  C1    108.62  3.000
 G37  O4    C20  C1    111.57  3.000
 G37  C2    C20  C1    110.75  3.000
 G37  H21   C21  C26   120.07  3.000
 G37  H21   C21  C22   119.63  3.000
 G37  C26   C21  C22   120.29  3.000
 G37  H22   C22  C23   120.03  3.000
 G37  H22   C22  C21   119.56  3.000
 G37  C23   C22  C21   120.41  3.000
 G37  C24   C23  C22   118.97  3.000
 G37  C24   C23  C19   120.50  3.000
 G37  C22   C23  C19   120.53  3.000
 G37  H24   C24  C25   119.60  3.000
 G37  H24   C24  C23   119.71  3.000
 G37  C25   C24  C23   120.69  3.000
 G37  H25   C25  C26   120.21  3.000
 G37  H25   C25  C24   119.77  3.000
 G37  C26   C25  C24   120.02  3.000
 G37  H26   C26  C25   120.23  3.000
 G37  H26   C26  C21   120.15  3.000
 G37  C25   C26  C21   119.62  3.000
 G37  H27   C27  C32   119.21  3.000
 G37  H27   C27  C28   119.21  3.000
 G37  C32   C27  C28   121.59  3.000
 G37  H28   C28  C29   121.93  3.000
 G37  H28   C28  C27   121.46  3.000
 G37  C29   C28  C27   116.61  3.000
 G37  N5    C29  C30   104.66  3.000
 G37  N5    C29  C28   132.78  3.000
 G37  C30   C29  C28   122.56  3.000
 G37  N6    C30  C31   130.24  3.000
 G37  N6    C30  C29   109.77  3.000
 G37  C31   C30  C29   119.99  3.000
 G37  H31   C31  C32   121.30  3.000
 G37  H31   C31  C30   120.84  3.000
 G37  C32   C31  C30   117.86  3.000
 G37  H32   C32  C31   119.49  3.000
 G37  H32   C32  C27   119.12  3.000
 G37  C31   C32  C27   121.39  3.000
 G37  N6    C33  N5    113.08  3.000
 G37  N6    C33  C34   124.73  3.000
 G37  N5    C33  C34   122.19  3.000
 G37  H342  C34  H341  106.53  3.000
 G37  H342  C34  N7    110.64  3.000
 G37  H341  C34  N7    111.54  3.000
 G37  H342  C34  C33   109.48  3.000
 G37  H341  C34  C33   109.44  3.000
 G37  N7    C34  C33   109.17  3.000
 G37  H35   C35  C40   119.32  3.000
 G37  H35   C35  C36   119.84  3.000
 G37  C40   C35  C36   120.84  3.000
 G37  C41   C36  C37   120.45  3.000
 G37  C41   C36  C35   121.01  3.000
 G37  C37   C36  C35   118.36  3.000
 G37  H37   C37  C38   119.49  3.000
 G37  H37   C37  C36   119.42  3.000
 G37  C38   C37  C36   121.09  3.000
 G37  H38   C38  C39   120.15  3.000
 G37  H38   C38  C37   119.86  3.000
 G37  C39   C38  C37   119.99  3.000
 G37  H39   C39  C40   120.55  3.000
 G37  H39   C39  C38   119.91  3.000
 G37  C40   C39  C38   119.54  3.000
 G37  H40   C40  C39   120.23  3.000
 G37  H40   C40  C35   119.58  3.000
 G37  C39   C40  C35   120.19  3.000
 G37  H412  C41  H411  106.95  3.000
 G37  H412  C41  C36   109.88  3.000
 G37  H411  C41  C36   111.17  3.000
 G37  H412  C41  C2    109.89  3.000
 G37  H411  C41  C2    108.26  3.000
 G37  C36   C41  C2    110.62  3.000
 G37  O5    C42  N7    122.60  3.000
 G37  O5    C42  C1    122.45  3.000
 G37  N7    C42  C1    114.93  3.000
 G37  HN1   N1   C3    116.36  3.000
 G37  HN1   N1   C2    116.02  3.000
 G37  C3    N1   C2    122.56  3.000
 G37  HN2   N2   C5    112.01  3.000
 G37  HN2   N2   C4    111.88  3.000
 G37  C5    N2   C4    112.57  3.000
 G37  HN3   N3   C10   120.78  3.000
 G37  HN3   N3   C9    117.04  3.000
 G37  C10   N3   C9    122.14  3.000
 G37  HN4   N4   C19   117.97  3.000
 G37  HN4   N4   C18   118.89  3.000
 G37  C19   N4   C18   123.12  3.000
 G37  HN5   N5   C33   126.23  3.000
 G37  HN5   N5   C29   126.51  3.000
 G37  C33   N5   C29   107.25  3.000
 G37  C33   N6   C30   105.24  3.000
 G37  HN7   N7   C42   120.29  3.000
 G37  HN7   N7   C34   116.94  3.000
 G37  C42   N7   C34   122.57  3.000
 G37  HO4   O4   C20   108.77  3.000
 G37  C6    S1   C5     94.71  3.000
 G37  O2    C10  N3    122.25  3.000
 G37  O2    C10  C11   123.05  3.000
 G37  N3    C10  C11   114.68  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
 G37  CONST_01  C15  C14  C13  C12     0.00   0.0  0
 G37  CONST_02  C15  C16  C17  C12     0.00   0.0  0
 G37  CONST_03  C16  C17  C12  C13     0.00   0.0  0
 G37  CONST_04  C16  C15  C14  C13     0.00   0.0  0
 G37  CONST_05  C17  C12  C13  C14     0.00   0.0  0
 G37  CONST_06  C17  C16  C15  C14     0.00   0.0  0
 G37  CONST_07  C24  C23  C22  C21     0.00   0.0  0
 G37  CONST_08  C24  C25  C26  C21     0.00   0.0  0
 G37  CONST_09  C25  C26  C21  C22     0.00   0.0  0
 G37  CONST_10  C25  C24  C23  C22     0.00   0.0  0
 G37  CONST_11  C26  C21  C22  C23     0.00   0.0  0
 G37  CONST_12  C26  C25  C24  C23     0.00   0.0  0
 G37  CONST_13  C30  C29  C28  C27     0.00   0.0  0
 G37  CONST_14  N5   C29  C28  C27   180.00   0.0  0
 G37  CONST_15  C30  C31  C32  C27     0.00   0.0  0
 G37  CONST_16  C31  C32  C27  C28     0.00   0.0  0
 G37  CONST_17  C31  C30  C29  C28     0.00   0.0  0
 G37  CONST_18  N6   C30  C29  C28   180.00   0.0  0
 G37  CONST_19  C33  N5   C29  C28   180.00   0.0  0
 G37  CONST_20  C32  C27  C28  C29     0.00   0.0  0
 G37  CONST_21  C32  C31  C30  C29     0.00   0.0  0
 G37  CONST_22  C33  N6   C30  C29     0.00   0.0  0
 G37  CONST_23  N6   C33  N5   C29     0.00   0.0  0
 G37  CONST_24  C33  N5   C29  C30     0.00   0.0  0
 G37  CONST_25  N5   C33  N6   C30     0.00   0.0  0
 G37  CONST_26  N5   C29  C30  C31   180.00   0.0  0
 G37  CONST_27  C33  N6   C30  C31   180.00   0.0  0
 G37  CONST_28  N6   C30  C31  C32   180.00   0.0  0
 G37  CONST_29  C38  C37  C36  C35     0.00   0.0  0
 G37  CONST_30  C38  C39  C40  C35     0.00   0.0  0
 G37  CONST_31  C39  C40  C35  C36     0.00   0.0  0
 G37  CONST_32  C39  C38  C37  C36     0.00   0.0  0
 G37  CONST_33  C40  C35  C36  C37     0.00   0.0  0
 G37  CONST_34  C40  C39  C38  C37     0.00   0.0  0
 G37  CONST_35  N6   C30  C29  N5      0.00   0.0  0
 G37  CONST_36  C14  C13  C12  C11   180.00   0.0  0
 G37  CONST_37  C16  C17  C12  C11   180.00   0.0  0
 G37  CONST_38  C21  C22  C23  C19   180.00   0.0  0
 G37  CONST_39  C25  C24  C23  C19   180.00   0.0  0
 G37  CONST_40  C34  C33  N5   C29   180.00   0.0  0
 G37  CONST_41  C34  C33  N6   C30   180.00   0.0  0
 G37  CONST_42  C41  C36  C37  C38   180.00   0.0  0
 G37  CONST_43  C41  C36  C35  C40   180.00   0.0  0
 G37  CONST_44  H14  C14  C13  C12   180.00   0.0  0
 G37  CONST_45  H16  C16  C17  C12   180.00   0.0  0
 G37  CONST_46  H17  C17  C12  C13   180.00   0.0  0
 G37  CONST_47  H15  C15  C14  C13   180.00   0.0  0
 G37  CONST_48  H13  C13  C14  C15   180.00   0.0  0
 G37  CONST_49  H25  C25  C26  C21   180.00   0.0  0
 G37  CONST_50  H26  C26  C21  C22   180.00   0.0  0
 G37  CONST_51  H24  C24  C23  C22   180.00   0.0  0
 G37  CONST_52  H21  C21  C22  C23   180.00   0.0  0
 G37  CONST_53  H22  C22  C23  C24   180.00   0.0  0
 G37  CONST_54  H31  C31  C32  C27   180.00   0.0  0
 G37  CONST_55  H32  C32  C27  C28   180.00   0.0  0
 G37  CONST_56  HN5  N5   C29  C28     0.00   0.0  0
 G37  CONST_57  H27  C27  C28  C29   180.00   0.0  0
 G37  CONST_58  H28  C28  C29  C30   180.00   0.0  0
 G37  CONST_59  H37  C37  C36  C35   180.00   0.0  0
 G37  CONST_60  H39  C39  C40  C35   180.00   0.0  0
 G37  CONST_61  H40  C40  C35  C36   180.00   0.0  0
 G37  CONST_62  H38  C38  C37  C36   180.00   0.0  0
 G37  CONST_63  H35  C35  C36  C37   180.00   0.0  0
 G37  CONST_65  HN1  N1   C3   C4      0.00   0.0  0
 G37  CONST_66  C34  N7   C42  C1    180.00   0.0  0
 G37  CONST_68  C19  N4   C18  C9    180.00   0.0  0
 G37  CONST_69  C11  C10  N3   C9    180.00   0.0  0
 G37  CONST_70  O2   C10  N3   C9      0.00   0.0  0
 G37  CONST_71  O3   C18  N4   C19     0.00   0.0  0
 G37  CONST_72  O5   C42  N7   C34     0.00   0.0  0
 G37  CONST_73  HN7  N7   C42  C1      0.00   0.0  0
 G37  CONST_74  HN4  N4   C18  C9      0.00   0.0  0
 G37  CONST_75  HN3  N3   C10  C11     0.00   0.0  0
 G37  Var_01    C7   C6   S1   C5    136.95  30.0  1
 G37  Var_02    C35  C36  C41  C2     71.31  30.0  2
 G37  Var_03    C13  C12  C11  C10    91.37  30.0  2
 G37  Var_04    N4   C19  C23  C22    52.07  30.0  3
 G37  Var_05    N7   C34  C33  N5   -178.72  30.0  2
 G37  Var_06    H71  C7   C6   C4   -179.10  30.0  3
 G37  Var_07    H81  C8   C6   C4   -169.09  30.0  3
 G37  Var_08    N3   C10  C11  C12  -153.27  30.0  1
 G37  Var_09    C23  C19  N4   C18  -150.68  30.0  2
 G37  Var_10    C42  N7   C34  C33   164.82  30.0  3
 G37  Var_11    N7   C42  C1   C20  -140.66  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
 G37  chir_01  C2   C20  C41  N1   negativ
 G37  chir_02  C4   N2   C3   C6   negativ
 G37  chir_03  C5   S1   N2   C9   negativ
 G37  chir_04  C9   N3   C5   C18  negativ
 G37  chir_05  C20  C1   C2   O4   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
 G37  plan-1  C11  0.020
 G37  plan-1  C12  0.020
 G37  plan-1  C13  0.020
 G37  plan-1  C14  0.020
 G37  plan-1  C15  0.020
 G37  plan-1  C16  0.020
 G37  plan-1  C17  0.020
 G37  plan-1  H13  0.020
 G37  plan-1  H14  0.020
 G37  plan-1  H15  0.020
 G37  plan-1  H16  0.020
 G37  plan-1  H17  0.020
 G37  plan-2  C19  0.020
 G37  plan-2  C21  0.020
 G37  plan-2  C22  0.020
 G37  plan-2  C23  0.020
 G37  plan-2  C24  0.020
 G37  plan-2  C25  0.020
 G37  plan-2  C26  0.020
 G37  plan-2  H21  0.020
 G37  plan-2  H22  0.020
 G37  plan-2  H24  0.020
 G37  plan-2  H25  0.020
 G37  plan-2  H26  0.020
 G37  plan-3  C35  0.020
 G37  plan-3  C36  0.020
 G37  plan-3  C37  0.020
 G37  plan-3  C38  0.020
 G37  plan-3  C39  0.020
 G37  plan-3  C40  0.020
 G37  plan-3  C41  0.020
 G37  plan-3  H35  0.020
 G37  plan-3  H37  0.020
 G37  plan-3  H38  0.020
 G37  plan-3  H39  0.020
 G37  plan-3  H40  0.020
 G37  plan-4  C27  0.020
 G37  plan-4  C28  0.020
 G37  plan-4  C29  0.020
 G37  plan-4  C30  0.020
 G37  plan-4  C31  0.020
 G37  plan-4  C32  0.020
 G37  plan-4  C33  0.020
 G37  plan-4  C34  0.020
 G37  plan-4  N5   0.020
 G37  plan-4  N6   0.020
 G37  plan-4  H28  0.020
 G37  plan-4  H31  0.020
 G37  plan-4  H32  0.020
 G37  plan-4  HN5  0.020
 G37  plan-4  H27  0.020
 G37  plan-5  C9   0.020
 G37  plan-5  C18  0.020
 G37  plan-5  C19  0.020
 G37  plan-5  N4   0.020
 G37  plan-5  O3   0.020
 G37  plan-5  HN4  0.020
 G37  plan-6  C1   0.020
 G37  plan-6  C34  0.020
 G37  plan-6  C42  0.020
 G37  plan-6  N7   0.020
 G37  plan-6  O5   0.020
 G37  plan-6  HN7  0.020
 G37  plan-7  C9   0.020
 G37  plan-7  C11  0.020
 G37  plan-7  N3   0.020
 G37  plan-7  O2   0.020
 G37  plan-7  HN3  0.020
 G37  plan-7  C10  0.020
 G37  plan-8  C2   0.020
 G37  plan-8  C3   0.020
 G37  plan-8  C4   0.020
 G37  plan-8  N1   0.020
 G37  plan-8  O1   0.020
 G37  plan-8  HN1  0.020

