; ; ; 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 F6P 3 [ atoms ] ; nr type resnr resid atom cgnr charge mass 1 OA 1 F6P O2P 1 -1.093 15.9994 2 P 1 F6P P 1 1.172 30.9738 3 OA 1 F6P O3P 1 -1.093 15.9994 4 OM 1 F6P O1P 1 -0.791 15.9994 5 OA 1 F6P O6 1 -0.195 15.9994 6 CH2 1 F6P C6 2 0.037 14.0270 7 CR1 1 F6P C5 2 0.139 13.0190 8 OA 1 F6P O5 2 -0.279 15.9994 9 CH1 1 F6P C2 2 0.103 12.0110 10 CH2 1 F6P C1 3 0.093 14.0270 11 OA 1 F6P O1 3 -0.114 15.9994 12 H 1 F6P HAB 3 0.068 1.0080 13 OA 1 F6P O2 3 -0.115 15.9994 14 H 1 F6P HAA 3 0.068 1.0080 15 CH1 1 F6P C3 4 0.132 13.0190 16 OA 1 F6P O3 4 -0.176 15.9994 17 H 1 F6P HAC 4 0.044 1.0080 18 CH1 1 F6P C4 5 0.132 13.0190 19 OA 1 F6P O4 5 -0.176 15.9994 20 H 1 F6P HAD 5 0.044 1.0080 [ bonds ] ; ai aj fu c0, c1, ... 1 2 1 0.161 251040.0 0.161 251040.0 ; O2P P 2 3 1 0.161 251040.0 0.161 251040.0 ; P O3P 2 4 1 0.148 376560.0 0.148 376560.0 ; P O1P 2 5 1 0.161 251040.0 0.161 251040.0 ; P O6 5 6 1 0.143 251040.0 0.143 251040.0 ; O6 C6 6 7 1 0.153 251040.0 0.153 251040.0 ; C6 C5 7 8 1 0.144 251040.0 0.144 251040.0 ; C5 O5 7 18 1 0.153 334720.0 0.153 334720.0 ; C5 C4 8 9 1 0.143 251040.0 0.143 251040.0 ; O5 C2 9 10 1 0.153 334720.0 0.153 334720.0 ; C2 C1 9 13 1 0.143 334720.0 0.143 334720.0 ; C2 O2 9 15 1 0.153 334720.0 0.153 334720.0 ; C2 C3 10 11 1 0.143 334720.0 0.143 334720.0 ; C1 O1 11 12 1 0.100 313800.0 0.100 313800.0 ; O1 HAB 13 14 1 0.100 313800.0 0.100 313800.0 ; O2 HAA 15 16 1 0.143 334720.0 0.143 334720.0 ; C3 O3 15 18 1 0.153 334720.0 0.153 334720.0 ; C3 C4 16 17 1 0.100 313800.0 0.100 313800.0 ; O3 HAC 18 19 1 0.143 334720.0 0.143 334720.0 ; C4 O4 19 20 1 0.100 313800.0 0.100 313800.0 ; O4 HAD [ pairs ] ; ai aj fu c0, c1, ... 1 6 1 ; O2P C6 2 7 1 ; P C5 3 6 1 ; O3P C6 4 6 1 ; O1P C6 5 8 1 ; O6 O5 5 18 1 ; O6 C4 6 9 1 ; C6 C2 6 15 1 ; C6 C3 6 19 1 ; C6 O4 7 10 1 ; C5 C1 7 13 1 ; C5 O2 7 16 1 ; C5 O3 7 20 1 ; C5 HAD 8 11 1 ; O5 O1 8 14 1 ; O5 HAA 8 16 1 ; O5 O3 8 19 1 ; O5 O4 9 12 1 ; C2 HAB 9 17 1 ; C2 HAC 9 19 1 ; C2 O4 10 14 1 ; C1 HAA 10 16 1 ; C1 O3 10 18 1 ; C1 C4 11 13 1 ; O1 O2 11 15 1 ; O1 C3 13 16 1 ; O2 O3 13 18 1 ; O2 C4 14 15 1 ; HAA C3 15 20 1 ; C3 HAD 16 19 1 ; O3 O4 17 18 1 ; HAC C4 [ angles ] ; ai aj ak fu c0, c1, ... 1 2 3 1 103.0 397.5 103.0 397.5 ; O2P P O3P 1 2 4 1 109.6 397.5 109.6 397.5 ; O2P P O1P 1 2 5 1 103.0 397.5 103.0 397.5 ; O2P P O6 3 2 4 1 109.6 397.5 109.6 397.5 ; O3P P O1P 3 2 5 1 103.0 397.5 103.0 397.5 ; O3P P O6 4 2 5 1 109.6 397.5 109.6 397.5 ; O1P P O6 2 5 6 1 120.0 397.5 120.0 397.5 ; P O6 C6 5 6 7 1 111.0 460.2 111.0 460.2 ; O6 C6 C5 6 7 8 1 109.5 284.5 109.5 284.5 ; C6 C5 O5 6 7 18 1 109.5 251.0 109.5 251.0 ; C6 C5 C4 8 7 18 1 104.0 460.2 104.0 460.2 ; O5 C5 C4 7 8 9 1 104.0 460.2 104.0 460.2 ; C5 O5 C2 8 9 10 1 109.5 397.5 109.5 397.5 ; O5 C2 C1 8 9 13 1 109.5 397.5 109.5 397.5 ; O5 C2 O2 8 9 15 1 104.0 460.2 104.0 460.2 ; O5 C2 C3 10 9 13 1 109.5 460.2 109.5 460.2 ; C1 C2 O2 10 9 15 1 111.0 460.2 111.0 460.2 ; C1 C2 C3 13 9 15 1 109.5 460.2 109.5 460.2 ; O2 C2 C3 9 10 11 1 109.5 460.2 109.5 460.2 ; C2 C1 O1 10 11 12 1 109.5 397.5 109.5 397.5 ; C1 O1 HAB 9 13 14 1 109.5 397.5 109.5 397.5 ; C2 O2 HAA 9 15 16 1 109.5 460.2 109.5 460.2 ; C2 C3 O3 9 15 18 1 104.0 460.2 104.0 460.2 ; C2 C3 C4 16 15 18 1 109.5 460.2 109.5 460.2 ; O3 C3 C4 15 16 17 1 109.5 397.5 109.5 397.5 ; C3 O3 HAC 7 18 15 1 104.0 460.2 104.0 460.2 ; C5 C4 C3 7 18 19 1 109.5 460.2 109.5 460.2 ; C5 C4 O4 15 18 19 1 109.5 460.2 109.5 460.2 ; C3 C4 O4 18 19 20 1 109.5 397.5 109.5 397.5 ; C4 O4 HAD [ dihedrals ] ; ai aj ak al fu c0, c1, m, ... 2 1 3 4 2 35.3 836.8 35.3 836.8 ; imp P O2P O3P O1P 7 6 18 8 2 35.3 836.8 35.3 836.8 ; imp C5 C6 C4 O5 9 8 13 10 2 35.3 836.8 35.3 836.8 ; imp C2 O5 O2 C1 15 9 18 16 2 35.3 836.8 35.3 836.8 ; imp C3 C2 C4 O3 18 7 15 19 2 35.3 836.8 35.3 836.8 ; imp C4 C5 C3 O4 6 5 2 1 1 0.0 1.0 3 0.0 1.0 3 ; dih C6 O6 P O2P 6 5 2 1 1 0.0 3.1 2 0.0 3.1 2 ; dih C6 O6 P O2P 2 5 6 7 1 0.0 3.8 3 0.0 3.8 3 ; dih P O6 C6 C5 18 7 6 5 1 0.0 5.9 3 0.0 5.9 3 ; dih C4 C5 C6 O6 6 7 8 9 1 0.0 3.8 3 0.0 3.8 3 ; dih C6 C5 O5 C2 6 7 18 19 1 0.0 5.9 3 0.0 5.9 3 ; dih C6 C5 C4 O4 7 8 9 15 1 0.0 3.8 3 0.0 3.8 3 ; dih C5 O5 C2 C3 11 10 9 8 1 0.0 5.9 3 0.0 5.9 3 ; dih O1 C1 C2 O5 8 9 13 14 1 0.0 1.3 3 0.0 1.3 3 ; dih O5 C2 O2 HAA 18 15 9 8 1 0.0 5.9 3 0.0 5.9 3 ; dih C4 C3 C2 O5 9 10 11 12 1 0.0 1.3 3 0.0 1.3 3 ; dih C2 C1 O1 HAB 9 15 16 17 1 0.0 1.3 3 0.0 1.3 3 ; dih C2 C3 O3 HAC 19 18 15 9 1 0.0 5.9 3 0.0 5.9 3 ; dih O4 C4 C3 C2 7 18 19 20 1 0.0 1.3 3 0.0 1.3 3 ; dih C5 C4 O4 HAD