APPENDIX C - UNIV atom types
The UNIV.tem file is stored in Data directory.
#TemplateFF UNIV 1.0 ; ****************************** ; **** VEGA Template V3.0 **** ; **** UNIV atom types **** ; ****************************** ; NOTE: ; This template is expecially designed for Gasteiger-Marsili charge template and ; can't be renamed or removed. It's based on MENG atom type definitions. ; Description: ; ~~~~~~~~~~~~ ; Generic atom type - Bond order - Ring indicator - Aromatic indicator ; Generic atom types: Bond order: ; ~~~~~~~~~~~~~~~~~~~ ~~~~~~~~~~~ ; X = Any atom 0 = Atom not bonded ; # = Heavy atom 1-6 = Bond order ; $ = Any atom excluding C and H 9 = Any bond order ; @ = Halogen ; - = None ; Ring Indicator: Aromatic Indicator: ; ~~~~~~~~~~~~~~~ ~~~~~~~~~~~~~~~~~~~ ; 0 = Don't check ring 0 = Don't check ; 3...6 = From 3 to 6 member ring 1 = Aromatic ; 9 = Generic ring ; Type Atm Bonded Atoms ; ======================================================================== HOS3 H-100 (O-200 (S-400)) H H-100 CSO2 C-400 (S-400 (O-100 O-100 N-900 C-900)) CSO2 C-400 (S-400 (O-100 O-100 C-900 C-900)) C3 C-400 CSO2 C-300 (S-400 (O-100 O-100 N-300 C-900)) CSO2 C-300 (S-400 (O-100 O-100 C-900 C-900)) CS2 C-300 (S-100 C-900 C-900) CG C-300 (N-300 N-300 N-300) C2 C-300 C1 C-200 CN C-100 (N-100) N3+ N-400 N3 N-361 (C-361 (O-100) C-361) NP+ N-361 NI+ N-351 (C-351 (N-351 N-351)) NG N-300 (C-300 (N-300 N-300 N-300)) NSO2 N-300 (S-400 (O-100 O-100 N-300 C-900)) N3 N-300 N2 N-200 NC N-100 (C-100) N1 N-100 O3 O-200 (P-400 P-400) O3 O-200 (P-400 C-900) OP O-200 (P-400 (O-200 O-200 O-100 O-100)) OS4E O-200 (S-400 (O-100 O-100 O-200 O-900)) OS1 O-200 (S-400 H-100) O- O-200 (C-300 Zn900) O3 O-200 O3 O-100 (S-400 (O-100 O-100 O-200 (C-900) C-900)) OS4 O-100 (S-400 (O-100 O-100 O-100 O-900)) OS3 O-100 (S-400 (O-100 O-100 O-100 C-900)) OS2 O-100 (S-400 (O-100 O-100 C-900 C-900)) OS2 O-100 (S-400 (O-100 O-100 N-300 C-900)) OS1 O-100 (S-400) OS1 O-100 (S-300) O- O-100 (C-300 (O-100 O-100)) OP O-100 (P-400 (O-200 O-200 O-100 O-100)) OP O-100 (P-400 (O-200 N-300 O-100 O-100)) OP= O-100 (P-400 (O-100 O-100 O-100)) O2 O-100 SO4 S-400 (O-100 O-100 O-900 O-900) SO3H S-400 (O-200 (H-100) O-100 O-100) SO3- S-400 (O-100 O-100 O-100 C-900) SO2 S-400 (O-100 O-100 C-900 #-900) SO1 S-300 (O-100 C-900 C-900) S+ S-300 S- S-200 (C-400 Zn900) S3 S-200 S- S-100 (C-400) S- S-100 (C-350 (N-250 S-250)) S2 S-100 (C-300) S2 S-100 (C-200) PN P-400 (O-200 O-200 O-100 O-100) P= P-400 (O-100 O-100 O-100) P P-900 F0 F-000 Cl0 Cl000 Br0 Br000 I0 I-000 F F-900 Cl Cl900 Br Br900 I I-900 Na Na900 K K-900 Ca Ca900 Mg Mg900 Mn Mn900 Co Co900 Cr3+ Cr000 Fe Fe900 Zn Zn900 Du X-900