# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version 1.18.1-3865-
#   - file written: Tue Jun  9 13:42:48 2020
#   Inital geometry file: a 217 line input string
#   Ligand name: N-{(5S)-5-[{[4-(aminomethyl)phenyl]sulfonyl}(2-methylpropyl)amino]-6-hydroxyhexyl}-Nalpha-(methoxycarbonyl)-beta-phenyl-L-phenylalaninamide
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: COC(=O)N[C@@H](C(c1ccccc1)c2ccccc2)C(=O)NCCCC[C@@H](CO)N(CC(C)C)[S](=O)(=O)c3ccc(CN)cc3
#
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
 MUW  MUW  N-{(5S)-5-[{[4-(aminomethyl)phenyl]sulfonyl}(2-methylpropyl)amino]-6-hydroxyhexyl}-Nalpha-(methoxycarbonyl)-beta-phenyl-L-phenylalaninamide  ligand  91  45  .  2022-07-25  2022-07-26
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as OK (reasonable std)
;

data_comp_MUW
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
 MUW  O9    O  OS    0  -0.648  -5.6462   0.3570   1.8388
 MUW  S7    S  S     0   1.377  -5.2788   0.5641   0.4469
 MUW  O8    O  OS    0  -0.656  -6.2777   1.0852  -0.4758
 MUW  C1    C  CR6   0  -0.203  -3.9027   1.6761   0.4369
 MUW  C2    C  CR16  0  -0.227  -3.7405   2.5639  -0.6162
 MUW  C3    C  CR16  0  -0.291  -2.6057   3.3578  -0.6617
 MUW  C4    C  CR6   0   0.099  -1.6229   3.2697   0.3199
 MUW  C15   C  CH2   0  -0.356  -0.3635   4.0883   0.2100
 MUW  N45   N  NH2   0  -0.791   0.1366   4.5029   1.5071
 MUW  C5    C  CR16  0  -0.270  -1.8192   2.3906   1.3840
 MUW  C6    C  CR16  0  -0.236  -2.9542   1.6009   1.4530
 MUW  N10   N  N     0  -0.587  -4.7488  -0.8721  -0.1584
 MUW  C11   C  CH2   0  -0.268  -4.0036  -1.7809   0.7154
 MUW  C12   C  CH1   0  -0.239  -4.7739  -2.4764   1.8453
 MUW  C13   C  CH3   0  -0.649  -6.1191  -3.0295   1.3993
 MUW  C14   C  CH3   0  -0.664  -3.8848  -3.5874   2.3992
 MUW  C16   C  CH1   0  -0.137  -4.6537  -1.0112  -1.6294
 MUW  C22   C  CH2   0  -0.128  -5.6888  -1.9940  -2.1566
 MUW  O23   O  OH1   0  -0.662  -5.2970  -3.3171  -1.8809
 MUW  C17   C  CH2   0  -0.436  -3.2429  -1.3166  -2.1407
 MUW  C18   C  CH2   0  -0.428  -2.2384  -0.2149  -1.8441
 MUW  C19   C  CH2   0  -0.470  -0.8109  -0.5727  -2.2250
 MUW  C20   C  CH2   0  -0.237   0.1294   0.5884  -1.9330
 MUW  N21   N  NH1   0  -0.628   1.5065   0.1366  -1.9078
 MUW  C39   C  C     0   0.567   2.4923   0.8630  -1.3658
 MUW  O40   O  O     0  -0.467   2.4022   2.0570  -1.1302
 MUW  C37   C  CH1   0  -0.185   3.7493   0.0685  -1.0000
 MUW  N38   N  NH1   0  -0.662   4.9505   0.7775  -1.3547
 MUW  C41   C  C     0   0.761   5.5204   1.7892  -0.6682
 MUW  O42   O  O2    0  -0.484   6.5617   2.2731  -1.3580
 MUW  C44   C  CH3   0  -0.416   7.3017   3.3241  -0.7492
 MUW  O43   O  O     0  -0.505   5.1884   2.2087   0.4189
 MUW  C30   C  CH1   0  -0.454   3.6648  -0.3316   0.4928
 MUW  C24   C  CR6   0   0.160   2.3919  -1.1185   0.7392
 MUW  C25   C  CR16  0  -0.300   1.3015  -0.4897   1.3343
 MUW  C26   C  CR16  0  -0.236   0.0947  -1.1563   1.4966
 MUW  C27   C  CR16  0  -0.264  -0.0372  -2.4690   1.0679
 MUW  C28   C  CR16  0  -0.235   1.0486  -3.1116   0.4864
 MUW  C29   C  CR16  0  -0.307   2.2535  -2.4418   0.3261
 MUW  C31   C  CR6   0   0.194   4.8955  -1.0649   0.9731
 MUW  C32   C  CR16  0  -0.325   5.6125  -1.9514   0.1736
 MUW  C33   C  CR16  0  -0.246   6.7122  -2.6338   0.6779
 MUW  C34   C  CR16  0  -0.271   7.1160  -2.4382   1.9912
 MUW  C35   C  CR16  0  -0.243   6.4114  -1.5525   2.7963
 MUW  C36   C  CR16  0  -0.301   5.3146  -0.8722   2.2873
 MUW  H2    H  HCR6  0   0.281  -4.4833   2.6430  -1.3982
 MUW  H3    H  HCR6  0   0.260  -2.4856   4.0575  -1.4798
 MUW  H151  H  HCH2  0   0.264   0.4004   3.4639  -0.2624
 MUW  H152  H  HCH2  0   0.218  -0.5470   4.9171  -0.4862
 MUW  H451  H  HNH2  0   0.355   1.0655   4.8882   1.4008
 MUW  H452  H  HNH2  0   0.345  -0.4391   5.2522   1.8696
 MUW  H5    H  HCR6  0   0.261  -1.0791   2.3336   2.1711
 MUW  H6    H  HCR6  0   0.278  -3.0947   0.9396   2.2983
 MUW  H111  H  HCH2  0   0.258  -3.6126  -2.5590   0.0637
 MUW  H112  H  HCH2  0   0.231  -3.1226  -1.2780   1.1354
 MUW  H12   H  HCH1  0   0.234  -4.9420  -1.7610   2.6497
 MUW  H131  H  HCH3  0   0.221  -6.6296  -3.5076   2.2369
 MUW  H132  H  HCH3  0   0.222  -6.7725  -2.2449   1.0180
 MUW  H133  H  HCH3  0   0.217  -5.9948  -3.7719   0.6112
 MUW  H141  H  HCH3  0   0.223  -2.9032  -3.2110   2.6965
 MUW  H142  H  HCH3  0   0.237  -4.3373  -4.0440   3.2803
 MUW  H143  H  HCH3  0   0.217  -3.7306  -4.3763   1.6589
 MUW  H16   H  HCH1  0   0.267  -4.9376  -0.0506  -2.0637
 MUW  H221  H  HCH2  0   0.213  -6.6554  -1.7486  -1.7027
 MUW  H222  H  HCH2  0   0.202  -5.7860  -1.8265  -3.2383
 MUW  HO23  H  HOH1  0   0.459  -6.0447  -3.8958  -2.0524
 MUW  H171  H  HCH2  0   0.233  -2.8760  -2.2731  -1.7623
 MUW  H172  H  HCH2  0   0.244  -3.3245  -1.4454  -3.2241
 MUW  H181  H  HCH2  0   0.225  -2.5433   0.6983  -2.3641
 MUW  H182  H  HCH2  0   0.232  -2.2475   0.0291  -0.7786
 MUW  H191  H  HCH2  0   0.232  -0.4978  -1.4432  -1.6387
 MUW  H192  H  HCH2  0   0.235  -0.7462  -0.8574  -3.2792
 MUW  H201  H  HCH2  0   0.237  -0.0026   1.3831  -2.6714
 MUW  H202  H  HCH2  0   0.233  -0.1224   1.0141  -0.9563
 MUW  HN21  H  HNH1  0   0.400   1.6600  -0.8516  -2.0315
 MUW  H37   H  HCH1  0   0.285   3.7677  -0.8489  -1.5938
 MUW  HN38  H  HNH1  0   0.406   5.3368   0.5632  -2.2600
 MUW  H441  H  HCH3  0   0.248   8.1032   3.5638  -1.4427
 MUW  H442  H  HCH3  0   0.233   6.6900   4.2128  -0.5922
 MUW  H443  H  HCH3  0   0.233   7.7359   3.0168   0.2025
 MUW  H30   H  HCH1  0   0.294   3.5905   0.5870   1.0739
 MUW  H25   H  HCR6  0   0.250   1.3913   0.5407   1.6593
 MUW  H26   H  HCR6  0   0.248  -0.7428  -0.6438   1.9538
 MUW  H27   H  HCR6  0   0.250  -0.9776  -2.9922   1.1852
 MUW  H28   H  HCR6  0   0.258   0.9556  -4.1375   0.1543
 MUW  H29   H  HCR6  0   0.255   3.0873  -2.9601  -0.1323
 MUW  H32   H  HCR6  0   0.250   5.3263  -2.1194  -0.8576
 MUW  H33   H  HCR6  0   0.255   7.2548  -3.3181   0.0386
 MUW  H34   H  HCR6  0   0.254   7.9750  -2.9675   2.3828
 MUW  H35   H  HCR6  0   0.254   6.7181  -1.3871   3.8212
 MUW  H36   H  HCR6  0   0.248   4.7740  -0.1800   2.9221

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
 MUW  O9   S7    double    1.454  0.020  1.454
 MUW  S7   C1    single    1.769  0.020  1.769
 MUW  S7   O8    double    1.456  0.020  1.456
 MUW  S7   N10   single    1.646  0.020  1.646
 MUW  C1   C2    aromatic  1.387  0.020  1.387
 MUW  C1   C6    aromatic  1.392  0.020  1.392
 MUW  C2   C3    aromatic  1.386  0.020  1.386
 MUW  C2   H2    single    0.930  0.020  1.080
 MUW  C3   C4    aromatic  1.392  0.020  1.392
 MUW  C3   H3    single    0.930  0.020  1.080
 MUW  C4   C15   single    1.506  0.020  1.506
 MUW  C4   C5    aromatic  1.394  0.020  1.394
 MUW  C15  N45   single    1.451  0.020  1.451
 MUW  C15  H151  single    0.970  0.020  1.090
 MUW  C15  H152  single    0.970  0.020  1.090
 MUW  N45  H451  single    0.890  0.020  1.040
 MUW  N45  H452  single    0.890  0.020  1.040
 MUW  C5   C6    aromatic  1.384  0.020  1.384
 MUW  C5   H5    single    0.930  0.020  1.080
 MUW  C6   H6    single    0.930  0.020  1.080
 MUW  N10  C11   single    1.464  0.020  1.464
 MUW  N10  C16   single    1.481  0.020  1.481
 MUW  C11  C12   single    1.534  0.020  1.534
 MUW  C11  H111  single    0.970  0.020  1.090
 MUW  C11  H112  single    0.970  0.020  1.090
 MUW  C12  C14   single    1.527  0.020  1.527
 MUW  C12  C13   single    1.521  0.020  1.521
 MUW  C12  H12   single    0.970  0.020  1.090
 MUW  C13  H131  single    0.970  0.020  1.090
 MUW  C13  H132  single    0.970  0.020  1.090
 MUW  C13  H133  single    0.970  0.020  1.090
 MUW  C14  H141  single    0.970  0.020  1.090
 MUW  C14  H142  single    0.970  0.020  1.090
 MUW  C14  H143  single    0.970  0.020  1.090
 MUW  C16  C17   single    1.531  0.020  1.531
 MUW  C16  C22   single    1.522  0.020  1.522
 MUW  C16  H16   single    0.970  0.020  1.090
 MUW  C22  O23   single    1.407  0.020  1.407
 MUW  C22  H221  single    0.970  0.020  1.090
 MUW  C22  H222  single    0.970  0.020  1.090
 MUW  O23  HO23  single    0.850  0.020  0.980
 MUW  C17  C18   single    1.520  0.020  1.520
 MUW  C17  H171  single    0.970  0.020  1.090
 MUW  C17  H172  single    0.970  0.020  1.090
 MUW  C18  C19   single    1.520  0.020  1.520
 MUW  C18  H181  single    0.970  0.020  1.090
 MUW  C18  H182  single    0.970  0.020  1.090
 MUW  C19  C20   single    1.522  0.020  1.522
 MUW  C19  H191  single    0.970  0.020  1.090
 MUW  C19  H192  single    0.970  0.020  1.090
 MUW  C20  N21   single    1.450  0.020  1.450
 MUW  C20  H201  single    0.970  0.020  1.090
 MUW  C20  H202  single    0.970  0.020  1.090
 MUW  N21  C39   single    1.339  0.020  1.339
 MUW  N21  HN21  single    0.890  0.020  1.040
 MUW  C39  C37   single    1.531  0.020  1.531
 MUW  C39  O40   double    1.220  0.020  1.220
 MUW  C37  C30   single    1.548  0.020  1.548
 MUW  C37  N38   single    1.439  0.020  1.439
 MUW  C37  H37   single    0.970  0.020  1.090
 MUW  N38  C41   single    1.349  0.020  1.349
 MUW  N38  HN38  single    0.860  0.020  1.020
 MUW  C41  O43   double    1.212  0.020  1.212
 MUW  C41  O42   single    1.340  0.020  1.340
 MUW  O42  C44   single    1.422  0.020  1.422
 MUW  C44  H441  single    0.970  0.020  1.090
 MUW  C44  H442  single    0.970  0.020  1.090
 MUW  C44  H443  single    0.970  0.020  1.090
 MUW  C30  C31   single    1.511  0.020  1.511
 MUW  C30  C24   single    1.517  0.020  1.517
 MUW  C30  H30   single    0.970  0.020  1.090
 MUW  C24  C25   aromatic  1.392  0.020  1.392
 MUW  C24  C29   aromatic  1.393  0.020  1.393
 MUW  C25  C26   aromatic  1.388  0.020  1.388
 MUW  C25  H25   single    0.930  0.020  1.080
 MUW  C26  C27   aromatic  1.387  0.020  1.387
 MUW  C26  H26   single    0.930  0.020  1.080
 MUW  C27  C28   aromatic  1.389  0.020  1.389
 MUW  C27  H27   single    0.930  0.020  1.080
 MUW  C28  C29   aromatic  1.388  0.020  1.388
 MUW  C28  H28   single    0.930  0.020  1.080
 MUW  C29  H29   single    0.930  0.020  1.080
 MUW  C31  C36   aromatic  1.393  0.020  1.393
 MUW  C31  C32   aromatic  1.393  0.020  1.393
 MUW  C32  C33   aromatic  1.389  0.020  1.389
 MUW  C32  H32   single    0.930  0.020  1.080
 MUW  C33  C34   aromatic  1.388  0.020  1.388
 MUW  C33  H33   single    0.930  0.020  1.080
 MUW  C34  C35   aromatic  1.389  0.020  1.389
 MUW  C34  H34   single    0.930  0.020  1.080
 MUW  C35  C36   aromatic  1.387  0.020  1.387
 MUW  C35  H35   single    0.930  0.020  1.080
 MUW  C36  H36   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
 MUW  N10   S7   C1    107.21  3.000
 MUW  N10   S7   O8    107.46  3.000
 MUW  C1    S7   O8    107.76  3.000
 MUW  N10   S7   O9    108.00  3.000
 MUW  O8    S7   O9    118.95  3.000
 MUW  C1    S7   O9    106.94  3.000
 MUW  C6    C1   C2    120.61  3.000
 MUW  C6    C1   S7    119.46  3.000
 MUW  C2    C1   S7    119.84  3.000
 MUW  H2    C2   C3    119.79  3.000
 MUW  H2    C2   C1    121.03  3.000
 MUW  C3    C2   C1    119.18  3.000
 MUW  H3    C3   C4    119.69  3.000
 MUW  H3    C3   C2    119.06  3.000
 MUW  C4    C3   C2    121.25  3.000
 MUW  C5    C4   C15   121.07  3.000
 MUW  C5    C4   C3    118.61  3.000
 MUW  C15   C4   C3    120.30  3.000
 MUW  H152  C15  H151  105.88  3.000
 MUW  H152  C15  N45   114.14  3.000
 MUW  H151  C15  N45   107.97  3.000
 MUW  H152  C15  C4    108.47  3.000
 MUW  H151  C15  C4    107.77  3.000
 MUW  N45   C15  C4    112.23  3.000
 MUW  H452  N45  H451  106.14  3.000
 MUW  H452  N45  C15   109.62  3.000
 MUW  H451  N45  C15   109.36  3.000
 MUW  H5    C5   C6    119.64  3.000
 MUW  H5    C5   C4    119.49  3.000
 MUW  C6    C5   C4    120.87  3.000
 MUW  H6    C6   C5    119.59  3.000
 MUW  H6    C6   C1    120.98  3.000
 MUW  C5    C6   C1    119.43  3.000
 MUW  C16   N10  C11   120.12  3.000
 MUW  C16   N10  S7    117.90  3.000
 MUW  C11   N10  S7    119.07  3.000
 MUW  H112  C11  H111  105.57  3.000
 MUW  H112  C11  C12   109.20  3.000
 MUW  H111  C11  C12   107.31  3.000
 MUW  H112  C11  N10   110.63  3.000
 MUW  H111  C11  N10   105.63  3.000
 MUW  C12   C11  N10   117.73  3.000
 MUW  H12   C12  C14   107.45  3.000
 MUW  H12   C12  C13   108.59  3.000
 MUW  C14   C12  C13   110.90  3.000
 MUW  H12   C12  C11   108.87  3.000
 MUW  C13   C12  C11   113.13  3.000
 MUW  C14   C12  C11   107.73  3.000
 MUW  H133  C13  H132  107.81  3.000
 MUW  H133  C13  H131  108.06  3.000
 MUW  H132  C13  H131  107.66  3.000
 MUW  H133  C13  C12   111.03  3.000
 MUW  H132  C13  C12   111.77  3.000
 MUW  H131  C13  C12   110.36  3.000
 MUW  H143  C14  H142  107.68  3.000
 MUW  H143  C14  H141  107.84  3.000
 MUW  H142  C14  H141  107.28  3.000
 MUW  H143  C14  C12   111.20  3.000
 MUW  H142  C14  C12   110.86  3.000
 MUW  H141  C14  C12   111.79  3.000
 MUW  H16   C16  C17   106.39  3.000
 MUW  H16   C16  C22   104.68  3.000
 MUW  C17   C16  C22   112.47  3.000
 MUW  H16   C16  N10   107.21  3.000
 MUW  C22   C16  N10   111.18  3.000
 MUW  C17   C16  N10   114.18  3.000
 MUW  H222  C22  H221  107.20  3.000
 MUW  H222  C22  O23   111.15  3.000
 MUW  H221  C22  O23   112.03  3.000
 MUW  H222  C22  C16   107.63  3.000
 MUW  H221  C22  C16   108.18  3.000
 MUW  O23   C22  C16   110.49  3.000
 MUW  HO23  O23  C22   108.34  3.000
 MUW  H172  C17  H171  105.37  3.000
 MUW  H172  C17  C18   109.13  3.000
 MUW  H171  C17  C18   110.19  3.000
 MUW  H172  C17  C16   106.58  3.000
 MUW  H171  C17  C16   111.62  3.000
 MUW  C18   C17  C16   113.52  3.000
 MUW  H182  C18  H181  105.94  3.000
 MUW  H182  C18  C19   107.73  3.000
 MUW  H181  C18  C19   109.82  3.000
 MUW  H182  C18  C17   110.27  3.000
 MUW  H181  C18  C17   109.15  3.000
 MUW  C19   C18  C17   113.64  3.000
 MUW  H192  C19  H191  106.99  3.000
 MUW  H192  C19  C20   110.29  3.000
 MUW  H191  C19  C20   109.08  3.000
 MUW  H192  C19  C18   110.99  3.000
 MUW  H191  C19  C18   108.75  3.000
 MUW  C20   C19  C18   110.64  3.000
 MUW  H202  C20  H201  106.99  3.000
 MUW  H202  C20  N21   108.92  3.000
 MUW  H201  C20  N21   110.68  3.000
 MUW  H202  C20  C19   109.01  3.000
 MUW  H201  C20  C19   110.52  3.000
 MUW  N21   C20  C19   110.63  3.000
 MUW  HN21  N21  C39   118.00  3.000
 MUW  HN21  N21  C20   116.63  3.000
 MUW  C39   N21  C20   122.50  3.000
 MUW  C37   C39  O40   121.47  3.000
 MUW  O40   C39  N21   123.67  3.000
 MUW  C37   C39  N21   114.81  3.000
 MUW  H37   C37  C30   107.93  3.000
 MUW  H37   C37  N38   105.40  3.000
 MUW  C30   C37  N38   114.24  3.000
 MUW  H37   C37  C39   108.63  3.000
 MUW  N38   C37  C39   111.76  3.000
 MUW  C30   C37  C39   108.64  3.000
 MUW  HN38  N38  C41   117.07  3.000
 MUW  HN38  N38  C37   115.89  3.000
 MUW  C41   N38  C37   126.63  3.000
 MUW  O43   C41  O42   123.36  3.000
 MUW  O42   C41  N38   109.71  3.000
 MUW  O43   C41  N38   126.91  3.000
 MUW  C44   O42  C41   116.81  3.000
 MUW  H443  C44  H442  109.12  3.000
 MUW  H443  C44  H441  109.00  3.000
 MUW  H442  C44  H441  109.02  3.000
 MUW  H443  C44  O42   111.87  3.000
 MUW  H442  C44  O42   111.84  3.000
 MUW  H441  C44  O42   105.87  3.000
 MUW  H30   C30  C31   107.17  3.000
 MUW  H30   C30  C24   107.07  3.000
 MUW  C31   C30  C24   112.35  3.000
 MUW  H30   C30  C37   107.47  3.000
 MUW  C24   C30  C37   109.67  3.000
 MUW  C31   C30  C37   112.81  3.000
 MUW  C29   C24  C25   118.55  3.000
 MUW  C29   C24  C30   121.87  3.000
 MUW  C25   C24  C30   119.50  3.000
 MUW  H25   C25  C26   119.56  3.000
 MUW  H25   C25  C24   119.51  3.000
 MUW  C26   C25  C24   120.92  3.000
 MUW  H26   C26  C27   120.31  3.000
 MUW  H26   C26  C25   119.62  3.000
 MUW  C27   C26  C25   120.06  3.000
 MUW  H27   C27  C28   120.05  3.000
 MUW  H27   C27  C26   120.43  3.000
 MUW  C28   C27  C26   119.52  3.000
 MUW  H28   C28  C29   119.78  3.000
 MUW  H28   C28  C27   119.98  3.000
 MUW  C29   C28  C27   120.24  3.000
 MUW  H29   C29  C28   119.08  3.000
 MUW  H29   C29  C24   120.22  3.000
 MUW  C28   C29  C24   120.69  3.000
 MUW  C36   C31  C32   118.35  3.000
 MUW  C32   C31  C30   123.08  3.000
 MUW  C36   C31  C30   118.55  3.000
 MUW  H32   C32  C33   118.59  3.000
 MUW  H32   C32  C31   120.62  3.000
 MUW  C33   C32  C31   120.79  3.000
 MUW  H33   C33  C34   120.15  3.000
 MUW  H33   C33  C32   119.54  3.000
 MUW  C34   C33  C32   120.31  3.000
 MUW  H34   C34  C35   120.32  3.000
 MUW  H34   C34  C33   120.29  3.000
 MUW  C35   C34  C33   119.39  3.000
 MUW  H35   C35  C36   119.76  3.000
 MUW  H35   C35  C34   120.17  3.000
 MUW  C36   C35  C34   120.07  3.000
 MUW  H36   C36  C35   119.51  3.000
 MUW  H36   C36  C31   119.40  3.000
 MUW  C35   C36  C31   121.08  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
 MUW  CONST_01  C4    C3   C2   C1      0.00   0.0  0
 MUW  CONST_02  C4    C5   C6   C1      0.00   0.0  0
 MUW  CONST_03  C5    C6   C1   C2      0.00   0.0  0
 MUW  CONST_04  C5    C4   C3   C2      0.00   0.0  0
 MUW  CONST_05  C6    C1   C2   C3      0.00   0.0  0
 MUW  CONST_06  C6    C5   C4   C3      0.00   0.0  0
 MUW  CONST_07  C27   C26  C25  C24     0.00   0.0  0
 MUW  CONST_08  C27   C28  C29  C24     0.00   0.0  0
 MUW  CONST_09  C28   C29  C24  C25     0.00   0.0  0
 MUW  CONST_10  C28   C27  C26  C25     0.00   0.0  0
 MUW  CONST_11  C29   C24  C25  C26     0.00   0.0  0
 MUW  CONST_12  C29   C28  C27  C26     0.00   0.0  0
 MUW  CONST_13  C34   C35  C36  C31     0.00   0.0  0
 MUW  CONST_14  C34   C33  C32  C31     0.00   0.0  0
 MUW  CONST_15  C35   C36  C31  C32     0.00   0.0  0
 MUW  CONST_16  C35   C34  C33  C32     0.00   0.0  0
 MUW  CONST_17  C36   C31  C32  C33     0.00   0.0  0
 MUW  CONST_18  C36   C35  C34  C33     0.00   0.0  0
 MUW  CONST_19  C3    C2   C1   S7    180.00   0.0  0
 MUW  CONST_20  C5    C6   C1   S7    180.00   0.0  0
 MUW  CONST_21  C15   C4   C3   C2    180.00   0.0  0
 MUW  CONST_22  C6    C5   C4   C15   180.00   0.0  0
 MUW  CONST_23  C35   C36  C31  C30   180.00   0.0  0
 MUW  CONST_24  C33   C32  C31  C30   180.00   0.0  0
 MUW  CONST_25  C26   C25  C24  C30   180.00   0.0  0
 MUW  CONST_26  C28   C29  C24  C30   180.00   0.0  0
 MUW  CONST_27  H3    C3   C2   C1    180.00   0.0  0
 MUW  CONST_28  H5    C5   C6   C1    180.00   0.0  0
 MUW  CONST_29  H6    C6   C1   C2    180.00   0.0  0
 MUW  CONST_30  H2    C2   C3   C4    180.00   0.0  0
 MUW  CONST_31  H26   C26  C25  C24   180.00   0.0  0
 MUW  CONST_32  H28   C28  C29  C24   180.00   0.0  0
 MUW  CONST_33  H29   C29  C24  C25   180.00   0.0  0
 MUW  CONST_34  H27   C27  C26  C25   180.00   0.0  0
 MUW  CONST_35  H25   C25  C26  C27   180.00   0.0  0
 MUW  CONST_36  H35   C35  C36  C31   180.00   0.0  0
 MUW  CONST_37  H33   C33  C32  C31   180.00   0.0  0
 MUW  CONST_38  H36   C36  C31  C32   180.00   0.0  0
 MUW  CONST_39  H34   C34  C33  C32   180.00   0.0  0
 MUW  CONST_40  H32   C32  C33  C34   180.00   0.0  0
 MUW  CONST_43  HN21  N21  C39  O40   180.00   0.0  0
 MUW  Var_01    C36   C31  C30  C24   -89.25  30.0  2
 MUW  Var_02    C31   C30  C24  C25   131.55  30.0  2
 MUW  Var_03    C2    C1   S7   O9   -147.83  30.0  2
 MUW  Var_04    N45   C15  C4   C3    146.32  30.0  2
 MUW  Var_05    C11   N10  S7   C1     79.92  30.0  3
 MUW  Var_06    H451  N45  C15  C4    169.07  30.0  3
 MUW  Var_07    C12   C11  N10  S7     70.13  30.0  3
 MUW  Var_08    C14   C12  C11  N10   167.31  30.0  3
 MUW  Var_09    C19   C18  C17  C16   174.22  30.0  3
 MUW  Var_10    C20   C19  C18  C17   178.54  30.0  3
 MUW  Var_11    N21   C20  C19  C18   162.87  30.0  3
 MUW  Var_12    C39   N21  C20  C19  -163.48  30.0  3
 MUW  Var_13    O43   C41  N38  C37     6.49  30.0  2
 MUW  Var_14    H141  C14  C12  C11    53.99  30.0  3
 MUW  Var_15    H131  C13  C12  C11  -179.65  30.0  3
 MUW  Var_16    H441  C44  O42  C41   178.96  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
 MUW  chir_01  C16  N10  C17  C22  negativ
 MUW  chir_02  C37  C39  C30  N38  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
 MUW  plan-1  S7    0.020
 MUW  plan-1  C1    0.020
 MUW  plan-1  C2    0.020
 MUW  plan-1  C3    0.020
 MUW  plan-1  C4    0.020
 MUW  plan-1  C15   0.020
 MUW  plan-1  C5    0.020
 MUW  plan-1  C6    0.020
 MUW  plan-1  H2    0.020
 MUW  plan-1  H3    0.020
 MUW  plan-1  H5    0.020
 MUW  plan-1  H6    0.020
 MUW  plan-2  C30   0.020
 MUW  plan-2  C24   0.020
 MUW  plan-2  C25   0.020
 MUW  plan-2  C26   0.020
 MUW  plan-2  C27   0.020
 MUW  plan-2  C28   0.020
 MUW  plan-2  C29   0.020
 MUW  plan-2  H25   0.020
 MUW  plan-2  H26   0.020
 MUW  plan-2  H27   0.020
 MUW  plan-2  H28   0.020
 MUW  plan-2  H29   0.020
 MUW  plan-3  C30   0.020
 MUW  plan-3  C31   0.020
 MUW  plan-3  C32   0.020
 MUW  plan-3  C33   0.020
 MUW  plan-3  C34   0.020
 MUW  plan-3  C35   0.020
 MUW  plan-3  C36   0.020
 MUW  plan-3  H32   0.020
 MUW  plan-3  H33   0.020
 MUW  plan-3  H34   0.020
 MUW  plan-3  H35   0.020
 MUW  plan-3  H36   0.020
 MUW  plan-4  C20   0.020
 MUW  plan-4  N21   0.020
 MUW  plan-4  C39   0.020
 MUW  plan-4  O40   0.020
 MUW  plan-4  C37   0.020
 MUW  plan-4  HN21  0.020
 MUW  plan-5  N38   0.020
 MUW  plan-5  C41   0.020
 MUW  plan-5  O42   0.020
 MUW  plan-5  O43   0.020

