# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Mon Mar 21 20:23:36 2022
#   Inital geometry file: a 215 line input string
#   Ligand name: Nalpha-[(2S)-2-benzyl-3-(tert-butylsulfonyl)propanoyl]-N-[(1S,2R,3S)-1-(cyclohexylmethyl)-3-cyclopropyl-2,3-dihydroxypropyl]-L-histidinamide
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CC(C)(C)[S](=O)(=O)C[C@@H](Cc1ccccc1)C(=O)N[C@@H](Cc2[nH]cnc2)C(=O)N[C@@H](CC3CCCCC3)[C@@H](O)[C@@H](O)C4CC4
#
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
 REM  REM  Nalpha-[(2S)-2-benzyl-3-(tert-butylsulfonyl)propanoyl]-N-[(1S,2R,3S)-1-(cyclohexylmethyl)-3-cyclopropyl-2,3-dihydroxypropyl]-L-histidinamide  ligand  94  44  .  2022-09-22  2023-02-15
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as OK (reasonable std)
;

data_comp_REM
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
 REM  O41   O  OS    0  -0.681   5.1254   0.3373   1.4695
 REM  S38   S  S     0   1.231   5.3302   0.4480   0.0211
 REM  O40   O  OS    0  -0.681   5.9264   1.6904  -0.4830
 REM  C39   C  CT    0  -0.273   6.3786  -0.9485  -0.5275
 REM  C44   C  CH3   0  -0.662   6.3768  -0.9946  -2.0521
 REM  C43   C  CH3   0  -0.644   7.7761  -0.6394   0.0072
 REM  C42   C  CH3   0  -0.648   5.8425  -2.2439   0.0700
 REM  C37   C  CH2   0  -0.623   3.7355   0.2164  -0.7857
 REM  C1    C  CH1   0  -0.383   2.6078   0.9701  -0.0739
 REM  C4    C  CH2   0  -0.499   2.7747   2.4936  -0.1043
 REM  C5    C  CR6   0   0.126   1.6190   3.2064   0.5421
 REM  C7    C  CR16  0  -0.309   1.5083   3.2484   1.9308
 REM  C9    C  CR16  0  -0.239   0.4513   3.9082   2.5413
 REM  C10   C  CR16  0  -0.265  -0.5146   4.5393   1.7678
 REM  C8    C  CR16  0  -0.240  -0.4190   4.4972   0.3842
 REM  C6    C  CR16  0  -0.297   0.6396   3.8337  -0.2225
 REM  C2    C  C     0   0.599   1.3352   0.5608  -0.8064
 REM  O3    O  O     0  -0.480   1.1019   0.9640  -1.9345
 REM  N11   N  NH1   0  -0.622   0.5425  -0.2953  -0.1408
 REM  C12   C  CH1   0  -0.227  -0.5762  -0.9597  -0.7526
 REM  C15   C  CH2   0  -0.523  -0.2316  -2.4186  -1.1288
 REM  C16   C  CR5   0   0.330   1.0262  -2.5320  -1.9082
 REM  C18   C  CR15  0  -0.280   2.2302  -3.1010  -1.5941
 REM  N20   N  N     0  -0.435   3.1286  -2.9253  -2.6101
 REM  C19   C  CR15  0   0.084   2.4818  -2.2541  -3.5288
 REM  N17   N  NR15  0  -0.601   1.2120  -2.0016  -3.1537
 REM  C13   C  C     0   0.568  -1.7569  -0.9888   0.2129
 REM  O14   O  O     0  -0.477  -1.5847  -1.1942   1.4029
 REM  N24   N  NH1   0  -0.645  -2.9521  -0.8503  -0.3800
 REM  C21   C  CH1   0  -0.120  -4.2360  -0.9004   0.2960
 REM  C22   C  CH1   0   0.020  -5.0743  -2.0725  -0.2407
 REM  O25   O  OH1   0  -0.665  -5.2550  -1.9825  -1.6360
 REM  C23   C  CH1   0  -0.003  -4.5220  -3.4471   0.1696
 REM  C34   C  CH1   0  -0.255  -5.3547  -4.5691  -0.4199
 REM  C36   C  CH2   0  -0.485  -5.3833  -5.9249   0.2089
 REM  C35   C  CH2   0  -0.504  -6.6021  -5.0491   0.2573
 REM  O26   O  OH1   0  -0.659  -4.3994  -3.5375   1.5685
 REM  C27   C  CH2   0  -0.411  -4.9707   0.4301   0.1435
 REM  C28   C  CH1   0  -0.224  -4.2935   1.6220   0.8157
 REM  C33   C  CH2   0  -0.412  -5.0372   2.9125   0.4675
 REM  C32   C  CH2   0  -0.437  -4.4145   4.1375   1.1283
 REM  C31   C  CH2   0  -0.433  -4.3251   3.9672   2.6406
 REM  C30   C  CH2   0  -0.436  -3.5829   2.6859   3.0016
 REM  C29   C  CH2   0  -0.424  -4.2062   1.4642   2.3346
 REM  H44   H  HCH3  0   0.252   6.6730  -0.0428  -2.4927
 REM  H44A  H  HCH3  0   0.261   7.0992  -1.7467  -2.3722
 REM  H44B  H  HCH3  0   0.258   5.4077  -1.2876  -2.4577
 REM  H43   H  HCH3  0   0.250   7.7850  -0.5144   1.0902
 REM  H43A  H  HCH3  0   0.259   8.4263  -1.4812  -0.2324
 REM  H43B  H  HCH3  0   0.255   8.2011   0.2514  -0.4526
 REM  H42   H  HCH3  0   0.250   4.8304  -2.4709  -0.2641
 REM  H42A  H  HCH3  0   0.258   6.4806  -3.0629  -0.2645
 REM  H42B  H  HCH3  0   0.254   5.8583  -2.2311   1.1582
 REM  H37   H  HCH2  0   0.309   3.8485   0.5460  -1.8187
 REM  H37A  H  HCH2  0   0.322   3.5264  -0.8554  -0.7891
 REM  H1    H  HCH1  0   0.284   2.5635   0.6313   0.9645
 REM  H4    H  HCH2  0   0.265   3.6948   2.7647   0.4148
 REM  H4A   H  HCH2  0   0.254   2.8929   2.8251  -1.1378
 REM  H7    H  HCR6  0   0.245   2.2651   2.7681   2.5412
 REM  H9    H  HCR6  0   0.252   0.3846   3.9368   3.6215
 REM  H10   H  HCR6  0   0.256  -1.3354   5.0622   2.2425
 REM  H8    H  HCR6  0   0.249  -1.1672   4.9866  -0.2264
 REM  H6    H  HCR6  0   0.244   0.7089   3.8084  -1.3030
 REM  HN11  H  HNH1  0   0.401   0.8055  -0.5905   0.7869
 REM  H12   H  HCH1  0   0.287  -0.8361  -0.4062  -1.6556
 REM  H15   H  HCH2  0   0.274  -0.1165  -3.0060  -0.2157
 REM  H15A  H  HCH2  0   0.272  -1.0768  -2.8460  -1.6758
 REM  H18   H  HCR5  0   0.255   2.4859  -3.6263  -0.6854
 REM  H19   H  HCR5  0   0.278   2.8780  -1.9298  -4.4784
 REM  HN17  H  HNR5  0   0.416   0.5364  -1.4755  -3.6854
 REM  HN24  H  HNH1  0   0.399  -2.9570  -0.5466  -1.3422
 REM  H21   H  HCH1  0   0.268  -4.0381  -1.0859   1.3509
 REM  H22   H  HCH1  0   0.236  -6.0774  -1.9757   0.1930
 REM  HO25  H  HOH1  0   0.443  -4.4426  -2.2536  -2.0771
 REM  H23   H  HCH1  0   0.229  -3.4987  -3.5468  -0.2161
 REM  H34   H  HCH1  0   0.259  -5.3897  -4.5628  -1.5033
 REM  H36   H  HCH2  0   0.248  -5.3964  -6.7870  -0.4458
 REM  H36A  H  HCH2  0   0.243  -4.8394  -6.0748   1.1326
 REM  H35   H  HCH2  0   0.236  -6.8791  -4.6261   1.2163
 REM  H35A  H  HCH2  0   0.252  -7.4520  -5.3041  -0.3624
 REM  HO26  H  HOH1  0   0.447  -5.2547  -3.3499   1.9704
 REM  H27   H  HCH2  0   0.229  -5.1101   0.6421  -0.9221
 REM  H27A  H  HCH2  0   0.223  -5.9764   0.3116   0.5613
 REM  H28   H  HCH1  0   0.209  -3.2709   1.7166   0.4269
 REM  H33   H  HCH2  0   0.222  -5.0599   3.0427  -0.6185
 REM  H33A  H  HCH2  0   0.204  -6.0816   2.8172   0.7892
 REM  H32   H  HCH2  0   0.212  -3.4085   4.2937   0.7230
 REM  H32A  H  HCH2  0   0.223  -4.9911   5.0317   0.8781
 REM  H31   H  HCH2  0   0.223  -3.8314   4.8319   3.0922
 REM  H31A  H  HCH2  0   0.208  -5.3366   3.9317   3.0597
 REM  H30   H  HCH2  0   0.219  -2.5392   2.7730   2.6822
 REM  H30A  H  HCH2  0   0.222  -3.5658   2.5511   4.0862
 REM  H29   H  HCH2  0   0.201  -5.2161   1.3030   2.7330
 REM  H29A  H  HCH2  0   0.229  -3.6247   0.5774   2.5974

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
 REM  O41  S38   double    1.467  0.020  1.467
 REM  S38  O40   double    1.467  0.020  1.467
 REM  S38  C39   single    1.830  0.020  1.830
 REM  S38  C37   single    1.802  0.020  1.802
 REM  C39  C44   single    1.525  0.020  1.525
 REM  C39  C43   single    1.528  0.020  1.528
 REM  C39  C42   single    1.524  0.020  1.524
 REM  C37  C1    single    1.532  0.020  1.532
 REM  C1   C4    single    1.533  0.020  1.533
 REM  C1   C2    single    1.524  0.020  1.524
 REM  C4   C5    single    1.504  0.020  1.504
 REM  C5   C7    aromatic  1.394  0.020  1.394
 REM  C5   C6    aromatic  1.392  0.020  1.392
 REM  C7   C9    aromatic  1.388  0.020  1.388
 REM  C9   C10   aromatic  1.389  0.020  1.389
 REM  C10  C8    aromatic  1.388  0.020  1.388
 REM  C8   C6    aromatic  1.389  0.020  1.389
 REM  C2   O3    double    1.220  0.020  1.220
 REM  C2   N11   single    1.343  0.020  1.343
 REM  N11  C12   single    1.438  0.020  1.438
 REM  C12  C15   single    1.546  0.020  1.546
 REM  C12  C13   single    1.525  0.020  1.525
 REM  C15  C16   single    1.484  0.020  1.484
 REM  C16  C18   aromatic  1.368  0.020  1.368
 REM  C16  N17   aromatic  1.366  0.020  1.366
 REM  C18  N20   aromatic  1.368  0.020  1.368
 REM  N20  C19   aromatic  1.309  0.020  1.309
 REM  C19  N17   aromatic  1.348  0.020  1.348
 REM  C13  O14   double    1.220  0.020  1.220
 REM  C13  N24   single    1.341  0.020  1.341
 REM  N24  C21   single    1.452  0.020  1.452
 REM  C21  C22   single    1.538  0.020  1.538
 REM  C21  C27   single    1.528  0.020  1.528
 REM  C22  O25   single    1.410  0.020  1.410
 REM  C22  C23   single    1.537  0.020  1.537
 REM  C23  C34   single    1.516  0.020  1.516
 REM  C23  O26   single    1.407  0.020  1.407
 REM  C34  C36   single    1.495  0.020  1.495
 REM  C34  C35   single    1.498  0.020  1.498
 REM  C36  C35   single    1.502  0.020  1.502
 REM  C27  C28   single    1.527  0.020  1.527
 REM  C28  C33   single    1.530  0.020  1.530
 REM  C28  C29   single    1.530  0.020  1.530
 REM  C33  C32   single    1.525  0.020  1.525
 REM  C32  C31   single    1.524  0.020  1.524
 REM  C31  C30   single    1.524  0.020  1.524
 REM  C30  C29   single    1.525  0.020  1.525
 REM  C44  H44   single    0.970  0.020  1.090
 REM  C44  H44A  single    0.970  0.020  1.090
 REM  C44  H44B  single    0.970  0.020  1.090
 REM  C43  H43   single    0.970  0.020  1.090
 REM  C43  H43A  single    0.970  0.020  1.090
 REM  C43  H43B  single    0.970  0.020  1.090
 REM  C42  H42   single    0.970  0.020  1.090
 REM  C42  H42A  single    0.970  0.020  1.090
 REM  C42  H42B  single    0.970  0.020  1.090
 REM  C37  H37   single    0.970  0.020  1.090
 REM  C37  H37A  single    0.970  0.020  1.090
 REM  C1   H1    single    0.970  0.020  1.090
 REM  C4   H4    single    0.970  0.020  1.090
 REM  C4   H4A   single    0.970  0.020  1.090
 REM  C7   H7    single    0.930  0.020  1.080
 REM  C9   H9    single    0.930  0.020  1.080
 REM  C10  H10   single    0.930  0.020  1.080
 REM  C8   H8    single    0.930  0.020  1.080
 REM  C6   H6    single    0.930  0.020  1.080
 REM  N11  HN11  single    0.860  0.020  1.020
 REM  C12  H12   single    0.970  0.020  1.090
 REM  C15  H15   single    0.970  0.020  1.090
 REM  C15  H15A  single    0.970  0.020  1.090
 REM  C18  H18   single    0.930  0.020  1.080
 REM  C19  H19   single    0.930  0.020  1.080
 REM  N17  HN17  single    0.860  0.020  1.020
 REM  N24  HN24  single    0.860  0.020  1.020
 REM  C21  H21   single    0.970  0.020  1.090
 REM  C22  H22   single    0.970  0.020  1.090
 REM  O25  HO25  single    0.850  0.020  0.980
 REM  C23  H23   single    0.970  0.020  1.090
 REM  C34  H34   single    0.970  0.020  1.090
 REM  C36  H36   single    0.970  0.020  1.090
 REM  C36  H36A  single    0.970  0.020  1.090
 REM  C35  H35   single    0.970  0.020  1.090
 REM  C35  H35A  single    0.970  0.020  1.090
 REM  O26  HO26  single    0.850  0.020  0.980
 REM  C27  H27   single    0.970  0.020  1.090
 REM  C27  H27A  single    0.970  0.020  1.090
 REM  C28  H28   single    0.970  0.020  1.090
 REM  C33  H33   single    0.970  0.020  1.090
 REM  C33  H33A  single    0.970  0.020  1.090
 REM  C32  H32   single    0.970  0.020  1.090
 REM  C32  H32A  single    0.970  0.020  1.090
 REM  C31  H31   single    0.970  0.020  1.090
 REM  C31  H31A  single    0.970  0.020  1.090
 REM  C30  H30   single    0.970  0.020  1.090
 REM  C30  H30A  single    0.970  0.020  1.090
 REM  C29  H29   single    0.970  0.020  1.090
 REM  C29  H29A  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
 REM  C37   S38  C39   105.94  3.000
 REM  C37   S38  O40   108.33  3.000
 REM  C39   S38  O40   108.08  3.000
 REM  C37   S38  O41   107.99  3.000
 REM  C39   S38  O41   108.56  3.000
 REM  O40   S38  O41   117.37  3.000
 REM  C42   C39  C43   110.89  3.000
 REM  C42   C39  C44   111.46  3.000
 REM  C43   C39  C44   110.92  3.000
 REM  C42   C39  S38   109.24  3.000
 REM  C43   C39  S38   105.34  3.000
 REM  C44   C39  S38   108.78  3.000
 REM  H44B  C44  H44A  107.11  3.000
 REM  H44B  C44  H44   109.01  3.000
 REM  H44A  C44  H44   107.67  3.000
 REM  H44B  C44  C39   112.39  3.000
 REM  H44A  C44  C39   108.26  3.000
 REM  H44   C44  C39   112.17  3.000
 REM  H43B  C43  H43A  107.82  3.000
 REM  H43B  C43  H43   108.82  3.000
 REM  H43A  C43  H43   107.57  3.000
 REM  H43B  C43  C39   112.01  3.000
 REM  H43A  C43  C39   108.20  3.000
 REM  H43   C43  C39   112.23  3.000
 REM  H42B  C42  H42A  107.87  3.000
 REM  H42B  C42  H42   108.81  3.000
 REM  H42A  C42  H42   107.03  3.000
 REM  H42B  C42  C39   112.15  3.000
 REM  H42A  C42  C39   108.19  3.000
 REM  H42   C42  C39   112.56  3.000
 REM  H37A  C37  H37   108.28  3.000
 REM  H37A  C37  C1    110.09  3.000
 REM  H37   C37  C1    111.58  3.000
 REM  H37A  C37  S38   107.27  3.000
 REM  H37   C37  S38   107.08  3.000
 REM  C1    C37  S38   112.35  3.000
 REM  H1    C1   C2    109.84  3.000
 REM  H1    C1   C4    109.35  3.000
 REM  C2    C1   C4    110.38  3.000
 REM  H1    C1   C37   108.59  3.000
 REM  C2    C1   C37   105.02  3.000
 REM  C4    C1   C37   113.56  3.000
 REM  H4A   C4   H4    106.49  3.000
 REM  H4A   C4   C5    110.25  3.000
 REM  H4    C4   C5    109.02  3.000
 REM  H4A   C4   C1    109.41  3.000
 REM  H4    C4   C1    109.24  3.000
 REM  C5    C4   C1    112.26  3.000
 REM  C6    C5   C7    118.55  3.000
 REM  C6    C5   C4    121.22  3.000
 REM  C7    C5   C4    120.23  3.000
 REM  H7    C7   C9    119.64  3.000
 REM  H7    C7   C5    119.48  3.000
 REM  C9    C7   C5    120.88  3.000
 REM  H9    C9   C10   120.05  3.000
 REM  H9    C9   C7    119.90  3.000
 REM  C10   C9   C7    120.05  3.000
 REM  H10   C10  C8    120.27  3.000
 REM  H10   C10  C9    120.16  3.000
 REM  C8    C10  C9    119.57  3.000
 REM  H8    C8   C6    119.76  3.000
 REM  H8    C8   C10   120.06  3.000
 REM  C6    C8   C10   120.17  3.000
 REM  H6    C6   C8    119.72  3.000
 REM  H6    C6   C5    119.50  3.000
 REM  C8    C6   C5    120.78  3.000
 REM  N11   C2   O3    123.76  3.000
 REM  N11   C2   C1    115.19  3.000
 REM  O3    C2   C1    121.00  3.000
 REM  HN11  N11  C12   117.33  3.000
 REM  HN11  N11  C2    119.25  3.000
 REM  C12   N11  C2    122.87  3.000
 REM  H12   C12  C13   110.44  3.000
 REM  H12   C12  C15   109.31  3.000
 REM  C13   C12  C15   107.97  3.000
 REM  H12   C12  N11   107.66  3.000
 REM  C13   C12  N11   109.98  3.000
 REM  C15   C12  N11   111.49  3.000
 REM  H15A  C15  H15   106.83  3.000
 REM  H15A  C15  C16   111.26  3.000
 REM  H15   C15  C16   107.99  3.000
 REM  H15A  C15  C12   108.56  3.000
 REM  H15   C15  C12   109.13  3.000
 REM  C16   C15  C12   112.89  3.000
 REM  N17   C16  C18   104.54  3.000
 REM  N17   C16  C15   124.35  3.000
 REM  C18   C16  C15   131.07  3.000
 REM  H18   C18  N20   122.14  3.000
 REM  H18   C18  C16   127.13  3.000
 REM  N20   C18  C16   110.74  3.000
 REM  C19   N20  C18   105.23  3.000
 REM  H19   C19  N17   122.32  3.000
 REM  H19   C19  N20   126.19  3.000
 REM  N17   C19  N20   111.49  3.000
 REM  HN17  N17  C19   125.62  3.000
 REM  HN17  N17  C16   126.32  3.000
 REM  C19   N17  C16   108.00  3.000
 REM  N24   C13  O14   125.05  3.000
 REM  N24   C13  C12   114.08  3.000
 REM  O14   C13  C12   120.76  3.000
 REM  HN24  N24  C21   116.75  3.000
 REM  HN24  N24  C13   117.19  3.000
 REM  C21   N24  C13   125.35  3.000
 REM  H21   C21  C27   109.41  3.000
 REM  H21   C21  C22   107.90  3.000
 REM  C27   C21  C22   111.52  3.000
 REM  H21   C21  N24   107.23  3.000
 REM  C27   C21  N24   110.41  3.000
 REM  C22   C21  N24   110.24  3.000
 REM  H22   C22  C23   107.57  3.000
 REM  H22   C22  O25   105.57  3.000
 REM  C23   C22  O25   111.55  3.000
 REM  H22   C22  C21   107.05  3.000
 REM  C23   C22  C21   113.11  3.000
 REM  O25   C22  C21   111.51  3.000
 REM  HO25  O25  C22   109.09  3.000
 REM  H23   C23  O26   105.20  3.000
 REM  H23   C23  C34   107.94  3.000
 REM  O26   C23  C34   112.76  3.000
 REM  H23   C23  C22   108.80  3.000
 REM  O26   C23  C22   110.74  3.000
 REM  C34   C23  C22   111.13  3.000
 REM  H34   C34  C35   115.26  3.000
 REM  H34   C34  C36   115.16  3.000
 REM  C35   C34  C36    60.22  3.000
 REM  H34   C34  C23   113.71  3.000
 REM  C35   C34  C23   121.23  3.000
 REM  C36   C34  C23   121.20  3.000
 REM  H36A  C36  H36   114.32  3.000
 REM  H36A  C36  C35   117.46  3.000
 REM  H36   C36  C35   118.30  3.000
 REM  H36A  C36  C34   118.36  3.000
 REM  H36   C36  C34   117.91  3.000
 REM  C35   C36  C34    60.01  3.000
 REM  H35A  C35  H35   113.44  3.000
 REM  H35A  C35  C36   118.79  3.000
 REM  H35   C35  C36   117.61  3.000
 REM  H35A  C35  C34   118.06  3.000
 REM  H35   C35  C34   119.18  3.000
 REM  C36   C35  C34    59.77  3.000
 REM  HO26  O26  C23   108.96  3.000
 REM  H27A  C27  H27   105.97  3.000
 REM  H27A  C27  C28   108.89  3.000
 REM  H27   C27  C28   109.49  3.000
 REM  H27A  C27  C21   108.01  3.000
 REM  H27   C27  C21   109.08  3.000
 REM  C28   C27  C21   115.01  3.000
 REM  H28   C28  C29   107.90  3.000
 REM  H28   C28  C33   107.43  3.000
 REM  C29   C28  C33   109.93  3.000
 REM  H28   C28  C27   108.93  3.000
 REM  C29   C28  C27   112.46  3.000
 REM  C33   C28  C27   110.05  3.000
 REM  H33A  C33  H33   106.36  3.000
 REM  H33A  C33  C32   109.36  3.000
 REM  H33   C33  C32   110.06  3.000
 REM  H33A  C33  C28   108.84  3.000
 REM  H33   C33  C28   109.66  3.000
 REM  C32   C33  C28   112.37  3.000
 REM  H32A  C32  H32   106.44  3.000
 REM  H32A  C32  C31   110.45  3.000
 REM  H32   C32  C31   109.20  3.000
 REM  H32A  C32  C33   110.04  3.000
 REM  H32   C32  C33   109.23  3.000
 REM  C31   C32  C33   111.35  3.000
 REM  H31A  C31  H31   106.53  3.000
 REM  H31A  C31  C30   109.38  3.000
 REM  H31   C31  C30   110.31  3.000
 REM  H31A  C31  C32   109.21  3.000
 REM  H31   C31  C32   110.36  3.000
 REM  C30   C31  C32   110.94  3.000
 REM  H30A  C30  H30   106.51  3.000
 REM  H30A  C30  C29   109.98  3.000
 REM  H30   C30  C29   109.01  3.000
 REM  H30A  C30  C31   110.26  3.000
 REM  H30   C30  C31   109.16  3.000
 REM  C29   C30  C31   111.77  3.000
 REM  H29A  C29  H29   106.45  3.000
 REM  H29A  C29  C30   109.11  3.000
 REM  H29   C29  C30   109.57  3.000
 REM  H29A  C29  C28   110.67  3.000
 REM  H29   C29  C28   108.85  3.000
 REM  C30   C29  C28   112.02  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
 REM  CONST_01  C10   C9   C7   C5      0.00   0.0  0
 REM  CONST_02  C10   C8   C6   C5      0.00   0.0  0
 REM  CONST_03  C8    C6   C5   C7      0.00   0.0  0
 REM  CONST_04  C8    C10  C9   C7      0.00   0.0  0
 REM  CONST_05  C6    C5   C7   C9      0.00   0.0  0
 REM  CONST_06  C6    C8   C10  C9      0.00   0.0  0
 REM  CONST_07  C19   N20  C18  C16     0.00   0.0  0
 REM  CONST_08  N20   C19  N17  C16     0.00   0.0  0
 REM  CONST_09  C19   N17  C16  C18     0.00   0.0  0
 REM  CONST_10  N17   C19  N20  C18     0.00   0.0  0
 REM  CONST_11  N17   C16  C18  N20     0.00   0.0  0
 REM  CONST_12  C9    C7   C5   C4    180.00   0.0  0
 REM  CONST_13  C8    C6   C5   C4    180.00   0.0  0
 REM  CONST_14  N20   C18  C16  C15   180.00   0.0  0
 REM  CONST_15  C19   N17  C16  C15   180.00   0.0  0
 REM  CONST_16  H9    C9   C7   C5    180.00   0.0  0
 REM  CONST_17  H8    C8   C6   C5    180.00   0.0  0
 REM  CONST_18  H6    C6   C5   C7    180.00   0.0  0
 REM  CONST_19  H10   C10  C9   C7    180.00   0.0  0
 REM  CONST_20  H7    C7   C9   C10   180.00   0.0  0
 REM  CONST_21  H19   C19  N17  C16   180.00   0.0  0
 REM  CONST_22  HN17  N17  C16  C18   180.00   0.0  0
 REM  CONST_23  H18   C18  N20  C19   180.00   0.0  0
 REM  CONST_24  C12   N11  C2   C1    180.00   0.0  0
 REM  CONST_25  C12   N11  C2   O3      0.00   0.0  0
 REM  CONST_26  C21   N24  C13  C12   180.00   0.0  0
 REM  CONST_27  C21   N24  C13  O14     0.00   0.0  0
 REM  CONST_28  HN11  N11  C2   C1      0.00   0.0  0
 REM  CONST_29  HN24  N24  C13  C12     0.00   0.0  0
 REM  Var_01    C31   C32  C33  C28   -55.55  30.0  1
 REM  Var_02    C31   C30  C29  C28    55.41  30.0  1
 REM  Var_03    C30   C31  C32  C33    54.58  30.0  1
 REM  Var_04    C29   C30  C31  C32   -54.72  30.0  1
 REM  Var_05    C35   C36  C34  C23   110.60  30.0  1
 REM  Var_06    H35   C35  C36  C34  -109.39  30.0  1
 REM  Var_07    C7    C5   C4   C1     76.31  30.0  2
 REM  Var_08    C18   C16  C15  C12   113.53  30.0  2
 REM  Var_09    C44   C39  S38  O41   169.31  30.0  3
 REM  Var_10    C1    C37  S38  O41    43.14  30.0  3
 REM  Var_11    H44   C44  C39  S38    54.35  30.0  3
 REM  Var_12    H43   C43  C39  S38    57.42  30.0  3
 REM  Var_13    H42   C42  C39  S38    62.14  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
 REM  chir_01  C1   C37  C4   C2   negativ
 REM  chir_02  C12  N11  C15  C13  negativ
 REM  chir_03  C21  N24  C22  C27  positiv
 REM  chir_04  C22  O25  C21  C23  positiv
 REM  chir_05  C23  O26  C22  C34  positiv
 REM  chir_07  C28  C27  C33  C29  negativ
 REM  chir_08  C34  C23  C36  C35  both

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
 REM  plan-1  C15   0.020
 REM  plan-1  C16   0.020
 REM  plan-1  C18   0.020
 REM  plan-1  N20   0.020
 REM  plan-1  C19   0.020
 REM  plan-1  N17   0.020
 REM  plan-1  H18   0.020
 REM  plan-1  H19   0.020
 REM  plan-1  HN17  0.020
 REM  plan-2  C4    0.020
 REM  plan-2  C5    0.020
 REM  plan-2  C7    0.020
 REM  plan-2  C9    0.020
 REM  plan-2  C10   0.020
 REM  plan-2  C8    0.020
 REM  plan-2  C6    0.020
 REM  plan-2  H7    0.020
 REM  plan-2  H9    0.020
 REM  plan-2  H10   0.020
 REM  plan-2  H8    0.020
 REM  plan-2  H6    0.020
 REM  plan-3  C12   0.020
 REM  plan-3  C13   0.020
 REM  plan-3  O14   0.020
 REM  plan-3  N24   0.020
 REM  plan-3  C21   0.020
 REM  plan-3  HN24  0.020
 REM  plan-4  C1    0.020
 REM  plan-4  C2    0.020
 REM  plan-4  O3    0.020
 REM  plan-4  N11   0.020
 REM  plan-4  C12   0.020
 REM  plan-4  HN11  0.020

