; ; ; This file was generated by PRODRG version 071121.0636 ; PRODRG written/copyrighted by Daan van Aalten ; and Alexander Schuettelkopf ; ; 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, 1355--1363. ; ; [ moleculetype ] ; Name nrexcl CPS 3 [ atoms ] ; nr type resnr resid atom cgnr charge mass 1 CH3 1 CPS C10 1 0.000 15.0350 2 CH1 1 CPS C5 2 0.071 12.0110 3 CH1 1 CPS C4 2 0.051 13.0190 4 OA 1 CPS O4 2 -0.140 15.9994 5 H 1 CPS HAD 2 0.004 1.0080 6 CH2 1 CPS C3 2 0.014 14.0270 7 CH1 1 CPS C19 3 0.013 13.0190 8 CH1 1 CPS C2 3 0.018 12.0110 9 CH3 1 CPS C11 3 -0.034 15.0350 10 CH2 1 CPS C1 3 0.003 14.0270 11 CH2 1 CPS C12 4 0.018 14.0270 12 CH1 1 CPS C13 4 0.066 13.0190 13 OA 1 CPS O2 4 -0.107 15.9994 14 H 1 CPS HAB 4 0.005 1.0080 15 CH2 1 CPS C14 4 0.018 14.0270 16 CH1 1 CPS C15 5 0.000 13.0190 17 CH2 1 CPS C16 5 0.000 14.0270 18 CH1 1 CPS C17 6 0.048 13.0190 19 OA 1 CPS O3 6 -0.148 15.9994 20 H 1 CPS HAC 6 0.004 1.0080 21 CH1 1 CPS C18 6 0.048 13.0190 22 CH1 1 CPS C6 6 0.048 13.0190 23 CH2 1 CPS C7 7 0.000 14.0270 24 CH2 1 CPS C8 7 0.000 14.0270 25 CH1 1 CPS C9 8 0.000 13.0190 26 CH1 1 CPS C20 9 0.018 13.0190 27 CH3 1 CPS C21 9 -0.023 15.0350 28 CH2 1 CPS C22 9 0.005 14.0270 29 CH2 1 CPS C23 10 0.016 14.0270 30 C 1 CPS C24 10 0.229 12.0110 31 OA 1 CPS O1 10 -0.116 15.9994 32 H 1 CPS HAA 10 0.006 1.0080 33 N 1 CPS N1 10 -0.135 14.0067 34 CH2 1 CPS C25 11 0.000 14.0270 35 CH2 1 CPS C26 11 0.000 14.0270 36 CH2 1 CPS C27 11 0.000 14.0270 37 NL 1 CPS N2 12 0.077 14.0067 38 CH3 1 CPS C28 12 -0.040 15.0350 39 CH3 1 CPS C29 12 -0.040 15.0350 40 CH2 1 CPS C30 12 0.003 14.0270 41 CH2 1 CPS C31 13 0.000 14.0270 42 CH2 1 CPS C32 14 0.017 14.0270 43 S 1 CPS S 14 1.566 32.0600 44 OA 1 CPS O1S 14 -0.374 15.9994 45 OM 1 CPS O3S 14 -0.605 15.9994 46 OM 1 CPS O2S 14 -0.604 15.9994 [ bonds ] ; ai aj fu c0, c1, ... 1 2 1 0.153 334720.0 0.153 334720.0 ; C10 C5 2 3 1 0.153 334720.0 0.153 334720.0 ; C5 C4 2 22 1 0.153 334720.0 0.153 334720.0 ; C5 C6 2 25 1 0.153 334720.0 0.153 334720.0 ; C5 C9 3 4 1 0.143 334720.0 0.143 334720.0 ; C4 O4 3 6 1 0.153 334720.0 0.153 334720.0 ; C4 C3 4 5 1 0.100 313800.0 0.100 313800.0 ; O4 HAD 6 7 1 0.153 334720.0 0.153 334720.0 ; C3 C19 7 8 1 0.153 334720.0 0.153 334720.0 ; C19 C2 7 21 1 0.153 334720.0 0.153 334720.0 ; C19 C18 8 9 1 0.153 334720.0 0.153 334720.0 ; C2 C11 8 10 1 0.153 334720.0 0.153 334720.0 ; C2 C1 8 16 1 0.153 334720.0 0.153 334720.0 ; C2 C15 10 11 1 0.153 334720.0 0.153 334720.0 ; C1 C12 11 12 1 0.153 334720.0 0.153 334720.0 ; C12 C13 12 13 1 0.143 334720.0 0.143 334720.0 ; C13 O2 12 15 1 0.153 334720.0 0.153 334720.0 ; C13 C14 13 14 1 0.100 313800.0 0.100 313800.0 ; O2 HAB 15 16 1 0.153 334720.0 0.153 334720.0 ; C14 C15 16 17 1 0.153 334720.0 0.153 334720.0 ; C15 C16 17 18 1 0.153 334720.0 0.153 334720.0 ; C16 C17 18 19 1 0.143 334720.0 0.143 334720.0 ; C17 O3 18 21 1 0.153 334720.0 0.153 334720.0 ; C17 C18 19 20 1 0.100 313800.0 0.100 313800.0 ; O3 HAC 21 22 1 0.153 334720.0 0.153 334720.0 ; C18 C6 22 23 1 0.153 334720.0 0.153 334720.0 ; C6 C7 23 24 1 0.153 334720.0 0.153 334720.0 ; C7 C8 24 25 1 0.153 334720.0 0.153 334720.0 ; C8 C9 25 26 1 0.153 334720.0 0.153 334720.0 ; C9 C20 26 27 1 0.153 334720.0 0.153 334720.0 ; C20 C21 26 28 1 0.153 334720.0 0.153 334720.0 ; C20 C22 28 29 1 0.153 334720.0 0.153 334720.0 ; C22 C23 29 30 1 0.153 334720.0 0.153 334720.0 ; C23 C24 30 31 1 0.136 376560.0 0.136 376560.0 ; C24 O1 30 33 1 0.133 418400.0 0.133 418400.0 ; C24 N1 31 32 1 0.100 313800.0 0.100 313800.0 ; O1 HAA 33 34 1 0.147 376560.0 0.147 376560.0 ; N1 C25 34 35 1 0.153 334720.0 0.153 334720.0 ; C25 C26 35 36 1 0.153 334720.0 0.153 334720.0 ; C26 C27 36 37 1 0.147 376560.0 0.147 376560.0 ; C27 N2 37 38 1 0.147 376560.0 0.147 376560.0 ; N2 C28 37 39 1 0.147 376560.0 0.147 376560.0 ; N2 C29 37 40 1 0.147 376560.0 0.147 376560.0 ; N2 C30 40 41 1 0.153 334720.0 0.153 334720.0 ; C30 C31 41 42 1 0.153 334720.0 0.153 334720.0 ; C31 C32 42 43 1 0.183 376560.0 0.183 376560.0 ; C32 S 43 44 1 0.143 334720.0 0.143 334720.0 ; S O1S 43 45 1 0.150 376560.0 0.150 376560.0 ; S O3S 43 46 1 0.150 376560.0 0.150 376560.0 ; S O2S [ pairs ] ; ai aj fu c0, c1, ... 1 4 1 ; C10 O4 1 6 1 ; C10 C3 1 21 1 ; C10 C18 1 23 1 ; C10 C7 1 24 1 ; C10 C8 1 26 1 ; C10 C20 2 5 1 ; C5 HAD 2 7 1 ; C5 C19 2 18 1 ; C5 C17 2 27 1 ; C5 C21 2 28 1 ; C5 C22 3 8 1 ; C4 C2 3 21 1 ; C4 C18 3 23 1 ; C4 C7 3 24 1 ; C4 C8 3 26 1 ; C4 C20 4 7 1 ; O4 C19 4 22 1 ; O4 C6 4 25 1 ; O4 C9 5 6 1 ; HAD C3 6 9 1 ; C3 C11 6 10 1 ; C3 C1 6 16 1 ; C3 C15 6 18 1 ; C3 C17 6 22 1 ; C3 C6 6 25 1 ; C3 C9 7 11 1 ; C19 C12 7 15 1 ; C19 C14 7 17 1 ; C19 C16 7 19 1 ; C19 O3 7 23 1 ; C19 C7 8 12 1 ; C2 C13 8 18 1 ; C2 C17 8 22 1 ; C2 C6 9 11 1 ; C11 C12 9 15 1 ; C11 C14 9 17 1 ; C11 C16 9 21 1 ; C11 C18 10 13 1 ; C1 O2 10 15 1 ; C1 C14 10 17 1 ; C1 C16 10 21 1 ; C1 C18 11 14 1 ; C12 HAB 11 16 1 ; C12 C15 12 17 1 ; C13 C16 13 16 1 ; O2 C15 14 15 1 ; HAB C14 15 18 1 ; C14 C17 16 19 1 ; C15 O3 16 21 1 ; C15 C18 17 20 1 ; C16 HAC 17 22 1 ; C16 C6 18 23 1 ; C17 C7 19 22 1 ; O3 C6 20 21 1 ; HAC C18 21 24 1 ; C18 C8 21 25 1 ; C18 C9 22 26 1 ; C6 C20 23 26 1 ; C7 C20 24 27 1 ; C8 C21 24 28 1 ; C8 C22 25 29 1 ; C9 C23 26 30 1 ; C20 C24 27 29 1 ; C21 C23 28 31 1 ; C22 O1 28 33 1 ; C22 N1 29 32 1 ; C23 HAA 29 34 1 ; C23 C25 30 35 1 ; C24 C26 31 34 1 ; O1 C25 32 33 1 ; HAA N1 33 36 1 ; N1 C27 34 37 1 ; C25 N2 35 38 1 ; C26 C28 35 39 1 ; C26 C29 35 40 1 ; C26 C30 36 41 1 ; C27 C31 37 42 1 ; N2 C32 38 41 1 ; C28 C31 39 41 1 ; C29 C31 40 43 1 ; C30 S 41 44 1 ; C31 O1S 41 45 1 ; C31 O3S 41 46 1 ; C31 O2S [ angles ] ; ai aj ak fu c0, c1, ... 1 2 3 1 111.0 460.2 111.0 460.2 ; C10 C5 C4 1 2 22 1 111.0 460.2 111.0 460.2 ; C10 C5 C6 1 2 25 1 111.0 460.2 111.0 460.2 ; C10 C5 C9 3 2 22 1 111.0 460.2 111.0 460.2 ; C4 C5 C6 3 2 25 1 111.0 460.2 111.0 460.2 ; C4 C5 C9 22 2 25 1 104.0 460.2 104.0 460.2 ; C6 C5 C9 2 3 4 1 109.5 460.2 109.5 460.2 ; C5 C4 O4 2 3 6 1 111.0 460.2 111.0 460.2 ; C5 C4 C3 4 3 6 1 109.5 460.2 109.5 460.2 ; O4 C4 C3 3 4 5 1 109.5 397.5 109.5 397.5 ; C4 O4 HAD 3 6 7 1 109.5 460.2 109.5 460.2 ; C4 C3 C19 6 7 8 1 111.0 460.2 111.0 460.2 ; C3 C19 C2 6 7 21 1 111.0 460.2 111.0 460.2 ; C3 C19 C18 8 7 21 1 111.0 460.2 111.0 460.2 ; C2 C19 C18 7 8 9 1 111.0 460.2 111.0 460.2 ; C19 C2 C11 7 8 10 1 111.0 460.2 111.0 460.2 ; C19 C2 C1 7 8 16 1 111.0 460.2 111.0 460.2 ; C19 C2 C15 9 8 10 1 111.0 460.2 111.0 460.2 ; C11 C2 C1 9 8 16 1 111.0 460.2 111.0 460.2 ; C11 C2 C15 10 8 16 1 111.0 460.2 111.0 460.2 ; C1 C2 C15 8 10 11 1 111.0 460.2 111.0 460.2 ; C2 C1 C12 10 11 12 1 111.0 460.2 111.0 460.2 ; C1 C12 C13 11 12 13 1 109.5 460.2 109.5 460.2 ; C12 C13 O2 11 12 15 1 109.5 460.2 109.5 460.2 ; C12 C13 C14 13 12 15 1 109.5 460.2 109.5 460.2 ; O2 C13 C14 12 13 14 1 109.5 397.5 109.5 397.5 ; C13 O2 HAB 12 15 16 1 109.5 460.2 109.5 460.2 ; C13 C14 C15 8 16 15 1 111.0 460.2 111.0 460.2 ; C2 C15 C14 8 16 17 1 111.0 460.2 111.0 460.2 ; C2 C15 C16 15 16 17 1 109.5 460.2 109.5 460.2 ; C14 C15 C16 16 17 18 1 109.5 460.2 109.5 460.2 ; C15 C16 C17 17 18 19 1 109.5 460.2 109.5 460.2 ; C16 C17 O3 17 18 21 1 111.0 460.2 111.0 460.2 ; C16 C17 C18 19 18 21 1 109.5 460.2 109.5 460.2 ; O3 C17 C18 18 19 20 1 109.5 397.5 109.5 397.5 ; C17 O3 HAC 7 21 18 1 111.0 460.2 111.0 460.2 ; C19 C18 C17 7 21 22 1 111.0 460.2 111.0 460.2 ; C19 C18 C6 18 21 22 1 111.0 460.2 111.0 460.2 ; C17 C18 C6 2 22 21 1 111.0 460.2 111.0 460.2 ; C5 C6 C18 2 22 23 1 104.0 460.2 104.0 460.2 ; C5 C6 C7 21 22 23 1 111.0 460.2 111.0 460.2 ; C18 C6 C7 22 23 24 1 104.0 460.2 104.0 460.2 ; C6 C7 C8 23 24 25 1 104.0 460.2 104.0 460.2 ; C7 C8 C9 2 25 24 1 104.0 460.2 104.0 460.2 ; C5 C9 C8 2 25 26 1 111.0 460.2 111.0 460.2 ; C5 C9 C20 24 25 26 1 111.0 460.2 111.0 460.2 ; C8 C9 C20 25 26 27 1 111.0 460.2 111.0 460.2 ; C9 C20 C21 25 26 28 1 111.0 460.2 111.0 460.2 ; C9 C20 C22 27 26 28 1 111.0 460.2 111.0 460.2 ; C21 C20 C22 26 28 29 1 111.0 460.2 111.0 460.2 ; C20 C22 C23 28 29 30 1 111.0 460.2 111.0 460.2 ; C22 C23 C24 29 30 31 1 115.0 502.1 115.0 502.1 ; C23 C24 O1 29 30 33 1 115.0 502.1 115.0 502.1 ; C23 C24 N1 31 30 33 1 120.0 418.4 120.0 418.4 ; O1 C24 N1 30 31 32 1 109.5 397.5 109.5 397.5 ; C24 O1 HAA 30 33 34 1 122.0 502.1 122.0 502.1 ; C24 N1 C25 33 34 35 1 109.5 460.2 109.5 460.2 ; N1 C25 C26 34 35 36 1 111.0 460.2 111.0 460.2 ; C25 C26 C27 35 36 37 1 109.5 460.2 109.5 460.2 ; C26 C27 N2 36 37 38 1 109.5 376.6 109.5 376.6 ; C27 N2 C28 36 37 39 1 109.5 376.6 109.5 376.6 ; C27 N2 C29 36 37 40 1 109.5 376.6 109.5 376.6 ; C27 N2 C30 38 37 39 1 109.5 376.6 109.5 376.6 ; C28 N2 C29 38 37 40 1 109.5 376.6 109.5 376.6 ; C28 N2 C30 39 37 40 1 109.5 376.6 109.5 376.6 ; C29 N2 C30 37 40 41 1 109.5 460.2 109.5 460.2 ; N2 C30 C31 40 41 42 1 111.0 460.2 111.0 460.2 ; C30 C31 C32 41 42 43 1 113.0 460.2 113.0 460.2 ; C31 C32 S 42 43 44 1 109.5 460.2 109.5 460.2 ; C32 S O1S 42 43 45 1 109.5 460.2 109.5 460.2 ; C32 S O3S 42 43 46 1 109.5 460.2 109.5 460.2 ; C32 S O2S 44 43 45 1 109.5 460.2 109.5 460.2 ; O1S S O3S 44 43 46 1 109.5 460.2 109.5 460.2 ; O1S S O2S 45 43 46 1 109.5 460.2 109.5 460.2 ; O3S S O2S [ dihedrals ] ; ai aj ak al fu c0, c1, m, ... 30 29 31 33 2 0.0 1673.6 0.0 1673.6 ; imp C24 C23 O1 N1 2 1 3 22 2 35.3 836.8 35.3 836.8 ; imp C5 C10 C4 C6 3 2 6 4 2 35.3 836.8 35.3 836.8 ; imp C4 C5 C3 O4 7 6 8 21 2 35.3 836.8 35.3 836.8 ; imp C19 C3 C2 C18 8 7 10 9 2 35.3 836.8 35.3 836.8 ; imp C2 C19 C1 C11 12 11 15 13 2 35.3 836.8 35.3 836.8 ; imp C13 C12 C14 O2 16 8 17 15 2 35.3 836.8 35.3 836.8 ; imp C15 C2 C16 C14 18 17 21 19 2 35.3 836.8 35.3 836.8 ; imp C17 C16 C18 O3 21 7 22 18 2 35.3 836.8 35.3 836.8 ; imp C18 C19 C6 C17 22 2 21 23 2 35.3 836.8 35.3 836.8 ; imp C6 C5 C18 C7 25 2 24 26 2 35.3 836.8 35.3 836.8 ; imp C9 C5 C8 C20 26 25 27 28 2 35.3 836.8 35.3 836.8 ; imp C20 C9 C21 C22 37 36 38 39 2 35.3 836.8 35.3 836.8 ; imp N2 C27 C28 C29 43 42 44 45 2 35.3 836.8 35.3 836.8 ; imp S C32 O1S O3S 6 3 2 1 1 0.0 5.9 3 0.0 5.9 3 ; dih C3 C4 C5 C10 23 22 2 1 1 0.0 5.9 3 0.0 5.9 3 ; dih C7 C6 C5 C10 26 25 2 1 1 0.0 5.9 3 0.0 5.9 3 ; dih C20 C9 C5 C10 2 3 4 5 1 0.0 1.3 3 0.0 1.3 3 ; dih C5 C4 O4 HAD 7 6 3 2 1 0.0 5.9 3 0.0 5.9 3 ; dih C19 C3 C4 C5 3 6 7 21 1 0.0 5.9 3 0.0 5.9 3 ; dih C4 C3 C19 C18 16 8 7 6 1 0.0 5.9 3 0.0 5.9 3 ; dih C15 C2 C19 C3 22 21 7 6 1 0.0 5.9 3 0.0 5.9 3 ; dih C6 C18 C19 C3 11 10 8 7 1 0.0 5.9 3 0.0 5.9 3 ; dih C12 C1 C2 C19 17 16 8 7 1 0.0 5.9 3 0.0 5.9 3 ; dih C16 C15 C2 C19 12 11 10 8 1 0.0 5.9 3 0.0 5.9 3 ; dih C13 C12 C1 C2 10 11 12 15 1 0.0 5.9 3 0.0 5.9 3 ; dih C1 C12 C13 C14 11 12 13 14 1 0.0 1.3 3 0.0 1.3 3 ; dih C12 C13 O2 HAB 16 15 12 11 1 0.0 5.9 3 0.0 5.9 3 ; dih C15 C14 C13 C12 12 15 16 17 1 0.0 5.9 3 0.0 5.9 3 ; dih C13 C14 C15 C16 18 17 16 8 1 0.0 5.9 3 0.0 5.9 3 ; dih C17 C16 C15 C2 16 17 18 21 1 0.0 5.9 3 0.0 5.9 3 ; dih C15 C16 C17 C18 17 18 19 20 1 0.0 1.3 3 0.0 1.3 3 ; dih C16 C17 O3 HAC 22 21 18 17 1 0.0 5.9 3 0.0 5.9 3 ; dih C6 C18 C17 C16 23 22 21 7 1 0.0 5.9 3 0.0 5.9 3 ; dih C7 C6 C18 C19 24 23 22 2 1 0.0 5.9 3 0.0 5.9 3 ; dih C8 C7 C6 C5 25 24 23 22 1 0.0 5.9 3 0.0 5.9 3 ; dih C9 C8 C7 C6 23 24 25 26 1 0.0 5.9 3 0.0 5.9 3 ; dih C7 C8 C9 C20 28 26 25 2 1 0.0 5.9 3 0.0 5.9 3 ; dih C22 C20 C9 C5 29 28 26 25 1 0.0 5.9 3 0.0 5.9 3 ; dih C23 C22 C20 C9 30 29 28 26 1 0.0 5.9 3 0.0 5.9 3 ; dih C24 C23 C22 C20 28 29 30 33 1 0.0 0.4 6 0.0 0.4 6 ; dih C22 C23 C24 N1 29 30 31 32 1 180.0 16.7 2 180.0 16.7 2 ; dih C23 C24 O1 HAA 29 30 33 34 1 180.0 33.5 2 180.0 33.5 2 ; dih C23 C24 N1 C25 35 34 33 30 1 180.0 0.4 6 180.0 0.4 6 ; dih C26 C25 N1 C24 36 35 34 33 1 0.0 5.9 3 0.0 5.9 3 ; dih C27 C26 C25 N1 37 36 35 34 1 0.0 5.9 3 0.0 5.9 3 ; dih N2 C27 C26 C25 35 36 37 40 1 0.0 3.8 3 0.0 3.8 3 ; dih C26 C27 N2 C30 41 40 37 36 1 0.0 3.8 3 0.0 3.8 3 ; dih C31 C30 N2 C27 42 41 40 37 1 0.0 5.9 3 0.0 5.9 3 ; dih C32 C31 C30 N2 43 42 41 40 1 0.0 5.9 3 0.0 5.9 3 ; dih S C32 C31 C30 46 43 42 41 1 0.0 2.9 3 0.0 2.9 3 ; dih O2S S C32 C31