[ moleculetype ] ;name nrexcl MOL 3 ; ; ; This file was generated by PRODRG version 040607.0508 ; PRODRG written/copyrighted by Daan van Aalten ; ; Questions/comments to dava@davapc1.bioch.dundee.ac.uk ; ; When using this software in a publication, cite: ; A. W. Schuettelkopf and D. M. F. van Aalten (2004). ; PRODRG - a tool for high-throughput crystallography ; of protein-ligand complexes. ; Acta Crystallogr. D60, in press. ; ; [ atoms ] ; nr type resnr resid atom cgnr charge 1 CH3 1 MOL C15 1 0.018 2 CS2 1 MOL C14 1 0.210 3 OS 1 MOL O13 1 -0.188 4 CS2 1 MOL C12 1 0.209 5 CH2 1 MOL C11 1 0.055 6 NL 1 MOL N8 1 -0.280 7 CH2 1 MOL C9 1 0.056 8 S 1 MOL S7 1 2.175 9 OM 1 MOL O3B 1 -0.862 10 OM 1 MOL O4B 1 -0.862 11 CB 1 MOL C6 1 -0.028 12 S 1 MOL S2 1 0.327 13 CB 1 MOL C3 1 -0.028 14 S 1 MOL S1 1 2.175 15 OM 1 MOL O1A 1 -0.862 16 OM 1 MOL O2A 1 -0.862 17 N 1 MOL N21 1 -1.078 18 H 1 MOL HAB 1 -0.004 19 CR51 1 MOL C4 1 -0.049 20 CB 1 MOL C5 1 -0.028 21 CH1 1 MOL C10 1 0.118 22 NL 1 MOL N16 1 -0.280 23 H 1 MOL HAA 1 -0.005 24 CH2 1 MOL C17 1 0.055 25 CH3 1 MOL C18 1 0.018 [ bonds ] ;ai aj fu c0 c1 1 2 1 0.153 334720.0 0.153 334720.0 ; C15 C14 2 3 1 0.144 251040.0 0.144 251040.0 ; C14 O13 3 4 1 0.144 251040.0 0.144 251040.0 ; O13 C12 4 5 1 0.153 334720.0 0.153 334720.0 ; C12 C11 5 6 1 0.147 376560.0 0.147 376560.0 ; C11 N8 6 7 1 0.147 376560.0 0.147 376560.0 ; N8 C9 6 8 1 0.163 229631.7 0.163 229631.7 ; N8 S7 7 21 1 0.153 334720.0 0.153 334720.0 ; C9 C10 8 9 1 0.150 376560.0 0.150 376560.0 ; S7 O3B 8 10 1 0.150 376560.0 0.150 376560.0 ; S7 O4B 8 11 1 0.175 261918.4 0.175 261918.4 ; S7 C6 11 12 1 0.172 264983.0 0.172 264983.0 ; C6 S2 11 20 1 0.139 418400.0 0.139 418400.0 ; C6 C5 12 13 1 0.172 264983.0 0.172 264983.0 ; S2 C3 13 14 1 0.175 261918.4 0.175 261918.4 ; C3 S1 13 19 1 0.133 418400.0 0.133 418400.0 ; C3 C4 14 15 1 0.150 376560.0 0.150 376560.0 ; S1 O1A 14 16 1 0.150 376560.0 0.150 376560.0 ; S1 O2A 14 17 1 0.163 333868.6 0.163 333868.6 ; S1 N21 17 18 1 0.100 374468.0 0.100 374468.0 ; N21 HAB 19 20 1 0.133 418400.0 0.133 418400.0 ; C4 C5 20 21 1 0.153 334720.0 0.153 334720.0 ; C5 C10 21 22 1 0.147 376560.0 0.147 376560.0 ; C10 N16 22 23 1 0.100 374468.0 0.100 374468.0 ; N16 HAA 22 24 1 0.147 376560.0 0.147 376560.0 ; N16 C17 24 25 1 0.153 334720.0 0.153 334720.0 ; C17 C18 [ pairs ] ;ai aj fu c0 c1 1 4 1 ; C15 C12 2 5 1 ; C14 C11 3 6 1 ; O13 N8 4 7 1 ; C12 C9 4 8 1 ; C12 S7 5 9 1 ; C11 O3B 5 10 1 ; C11 O4B 5 11 1 ; C11 C6 5 21 1 ; C11 C10 6 12 1 ; N8 S2 6 20 1 ; N8 C5 6 22 1 ; N8 N16 7 9 1 ; C9 O3B 7 10 1 ; C9 O4B 7 11 1 ; C9 C6 7 19 1 ; C9 C4 7 23 1 ; C9 HAA 7 24 1 ; C9 C17 8 13 1 ; S7 C3 8 19 1 ; S7 C4 8 21 1 ; S7 C10 9 12 1 ; O3B S2 9 20 1 ; O3B C5 10 12 1 ; O4B S2 10 20 1 ; O4B C5 11 14 1 ; C6 S1 11 22 1 ; C6 N16 12 15 1 ; S2 O1A 12 16 1 ; S2 O2A 12 17 1 ; S2 N21 12 21 1 ; S2 C10 13 18 1 ; C3 HAB 13 21 1 ; C3 C10 14 20 1 ; S1 C5 15 18 1 ; O1A HAB 15 19 1 ; O1A C4 16 18 1 ; O2A HAB 16 19 1 ; O2A C4 17 19 1 ; N21 C4 19 22 1 ; C4 N16 20 23 1 ; C5 HAA 20 24 1 ; C5 C17 21 25 1 ; C10 C18 23 25 1 ; HAA C18 [ angles ] ;ai aj ak fu c0 c1 1 2 3 1 109.5 284.5 109.5 284.5 ; C15 C14 O13 2 3 4 1 109.5 334.7 109.5 334.7 ; C14 O13 C12 3 4 5 1 109.5 284.5 109.5 284.5 ; O13 C12 C11 4 5 6 1 109.5 460.2 109.5 460.2 ; C12 C11 N8 5 6 7 1 109.5 376.6 109.5 376.6 ; C11 N8 C9 5 6 8 1 109.5 376.6 109.5 376.6 ; C11 N8 S7 7 6 8 1 109.5 376.6 109.5 376.6 ; C9 N8 S7 6 7 21 1 109.5 460.2 109.5 460.2 ; N8 C9 C10 6 8 9 1 109.5 460.2 109.5 460.2 ; N8 S7 O3B 6 8 10 1 109.5 460.2 109.5 460.2 ; N8 S7 O4B 9 8 10 1 109.5 460.2 109.5 460.2 ; O3B S7 O4B 6 8 11 1 109.5 460.2 109.5 460.2 ; N8 S7 C6 9 8 11 1 109.5 460.2 109.5 460.2 ; O3B S7 C6 10 8 11 1 109.5 460.2 109.5 460.2 ; O4B S7 C6 8 11 12 1 132.0 418.4 132.0 418.4 ; S7 C6 S2 8 11 20 1 120.0 418.4 120.0 418.4 ; S7 C6 C5 12 11 20 1 108.0 418.4 108.0 418.4 ; S2 C6 C5 11 12 13 1 108.0 418.4 108.0 418.4 ; C6 S2 C3 12 13 14 1 120.0 418.4 120.0 418.4 ; S2 C3 S1 12 13 19 1 108.0 418.4 108.0 418.4 ; S2 C3 C4 14 13 19 1 120.0 418.4 120.0 418.4 ; S1 C3 C4 13 14 15 1 109.5 460.2 109.5 460.2 ; C3 S1 O1A 13 14 16 1 109.5 460.2 109.5 460.2 ; C3 S1 O2A 15 14 16 1 109.5 460.2 109.5 460.2 ; O1A S1 O2A 13 14 17 1 109.5 460.2 109.5 460.2 ; C3 S1 N21 15 14 17 1 109.5 460.2 109.5 460.2 ; O1A S1 N21 16 14 17 1 109.5 460.2 109.5 460.2 ; O2A S1 N21 14 17 18 1 120.0 418.4 120.0 418.4 ; S1 N21 HAB 13 19 20 1 108.0 418.4 108.0 418.4 ; C3 C4 C5 11 20 19 1 108.0 418.4 108.0 418.4 ; C6 C5 C4 11 20 21 1 120.0 418.4 120.0 418.4 ; C6 C5 C10 19 20 21 1 132.0 418.4 132.0 418.4 ; C4 C5 C10 7 21 20 1 109.5 460.2 109.5 460.2 ; C9 C10 C5 7 21 22 1 109.5 460.2 109.5 460.2 ; C9 C10 N16 20 21 22 1 109.5 460.2 109.5 460.2 ; C5 C10 N16 21 22 23 1 109.5 376.6 109.5 376.6 ; C10 N16 HAA 21 22 24 1 109.5 376.6 109.5 376.6 ; C10 N16 C17 23 22 24 1 109.5 376.6 109.5 376.6 ; HAA N16 C17 22 24 25 1 109.5 460.2 109.5 460.2 ; N16 C17 C18 [ dihedrals ] ;ai aj ak al fu c0 c1 m c0 c1 m 11 8 12 20 2 0.0 1673.6 0 0.0 1673.6 0 ; IDI C6 S7 S2 C5 13 12 14 19 2 0.0 1673.6 0 0.0 1673.6 0 ; IDI C3 S2 S1 C4 20 11 21 19 2 0.0 1673.6 0 0.0 1673.6 0 ; IDI C5 C6 C10 C4 6 5 7 8 2 35.3 836.8 0 35.3 836.8 0 ; IDI N8 C11 C9 S7 8 6 9 10 2 35.3 836.8 0 35.3 836.8 0 ; IDI S7 N8 O3B O4B 14 13 16 15 2 35.3 836.8 0 35.3 836.8 0 ; IDI S1 C3 O2A O1A 21 7 22 20 2 35.3 836.8 0 35.3 836.8 0 ; IDI C10 C9 N16 C5 22 21 24 23 2 35.3 836.8 0 35.3 836.8 0 ; IDI N16 C10 C17 HAA 11 12 13 19 2 0.0 1673.6 0 0.0 1673.6 0 ; IDI C6 S2 C3 C4 12 13 19 20 2 0.0 1673.6 0 0.0 1673.6 0 ; IDI S2 C3 C4 C5 13 19 20 11 2 0.0 1673.6 0 0.0 1673.6 0 ; IDI C3 C4 C5 C6 19 20 11 12 2 0.0 1673.6 0 0.0 1673.6 0 ; IDI C4 C5 C6 S2 20 11 12 13 2 0.0 1673.6 0 0.0 1673.6 0 ; IDI C5 C6 S2 C3 1 2 3 4 1 0.0 3.8 3 0.0 3.8 3 ; DI C15 C14 O13 C12 5 4 3 2 1 0.0 3.8 3 0.0 3.8 3 ; DI C11 C12 O13 C14 3 4 5 6 1 0.0 5.9 3 0.0 5.9 3 ; DI O13 C12 C11 N8 4 5 6 8 1 0.0 3.8 3 0.0 3.8 3 ; DI C12 C11 N8 S7 21 7 6 5 1 0.0 3.8 3 0.0 3.8 3 ; DI C10 C9 N8 C11 5 6 8 11 1 0.0 1.3 3 0.0 1.3 3 ; DI C11 N8 S7 C6 6 7 21 22 1 0.0 5.9 3 0.0 5.9 3 ; DI N8 C9 C10 N16 6 8 11 20 1 0.0 2.9 3 0.0 2.9 3 ; DI N8 S7 C6 C5 12 13 14 17 1 0.0 2.9 3 0.0 2.9 3 ; DI S2 C3 S1 N21 13 14 17 18 1 180.0 16.7 2 180.0 16.7 2 ; DI C3 S1 N21 HAB 11 20 21 22 1 0.0 0.4 6 0.0 0.4 6 ; DI C6 C5 C10 N16 7 21 22 24 1 0.0 3.8 3 0.0 3.8 3 ; DI C9 C10 N16 C17 25 24 22 21 1 0.0 3.8 3 0.0 3.8 3 ; DI C18 C17 N16 C10