MASS BOND C -Ck 214.0 1.466 * Average (1.494) from CSD structures HEMKEP,KORCOJ,SRHXGU,MIZFUX,GUVFOs,GUVFEI, & GUVFAE C -Cj 214.0 1.466 * Duplicate of C -Ck C -Oh 450.0 1.364 PARM99 - JCC,7,(1986),230; (not used any more for TYR) ANGL H1-Cg-N3 50.0 109.5 * G06 - MT for NH3+, copy of HP-CT-N3 Ck-C -O2 49.5 113.4 * Average (117.9) from CSD structures HEMKEP,KORCOJ,SRHXGU,MIZFUX,GUVFOs,GUVFEI, & GUVFAE C -Ck-Ck 48.0 126.0 * Average (124.3) from CSD structures HEMKEP,KORCOJ,SRHXGU,MIZFUX,GUVFOs,GUVFEI, & GUVFAE C -Ck-Os 73.0 109.5 * Average (111.9) from CSD structures SRHXGU,MIZFUX,GUVFOs,GUVFEI, & GUVFAE Cj-C -O2 49.5 113.4 * Duplicate of Ck-C -O2 C -Cj-Cj 48.0 126.0 * Duplicate of C -Ck-Ck C -Cj-Os 73.0 109.5 * Duplicate of C -Ck-Os Ck-C -Oh 49.5 113.4 * Duplicate of Ck-C -O2 Ck-C -O 49.5 113.4 * Duplicate of Ck-C -O2 Oh-C -Cg 70.0 115.00 Ideal angle copied from O2-C-Cg and k fit to QM of acetic acid C -Oh-Ho 50.0 113.00 PARM99 - (not used in tyr anymore) DIHEDRAL H1-Cg-C -Oh 1 0.00 0.0 -3. SCEE=1.0 SCNB=1.0 ** G06 - MT for protonated acid groups, 2-Methoxyacetic Acid model 1 0.00 0.0 -2. 1 0.00 0.0 1. Os-Cg-C -Oh 1 0.04 0.0 -3. SCEE=1.0 SCNB=1.0 ** G06 - MT for protonated acid groups, 2-Methoxyacetic Acid model 1 -0.82 0.0 -2. 1 0.75 0.0 1. Os-Cg-C -O 1 0.04 0.0 -3. SCEE=1.0 SCNB=1.0 ** G06 - MT for protonated acid groups, 2-Methoxyacetic Acid model 1 -0.82 0.0 -2. 1 0.75 0.0 1. Oh-C -Cg-Cg 1 0.15 0.0 -3. SCEE=1.0 SCNB=1.0 ** G06 - MT for protonated acid groups, Propionic Acid model 1 -0.51 0.0 -2. 1 0.47 0.0 1. HC-Cg-C -Oh 1 0.00 0.0 2. SCEE=1.0 SCNB=1.0 ** G06 - MT for protonated acid groups - COPY of HC-Cg-C -O2 H1-Cg-N3-H 1 0.16 0.0 3. SCEE=1.0 SCNB=1.0 * G06 - MT for NH3+, copy of X -CT-N3-X H2-Cg-Cg-N3 1 0.10 0.0 3. SCEE=1.0 SCNB=1.0 * G06 - MT for NH3+, copy of H2-CT-CT-N C -Ck-Ck-Ha 1 -11.00 0.0 2. SCEE=1.0 SCNB=1.0 * G06 - MT for intra-ring double bond uronates - Acrylate O2-C -Ck-Ck 1 -0.80 0.0 2. SCEE=1.0 SCNB=1.0 * G06 - MT for intra-ring double bond uronates - THP-Analog Oh-C -Ck-Ck 1 -0.80 0.0 2. SCEE=1.0 SCNB=1.0 * Duplicate of Oh-C -Ck-Ck O -C -Ck-Ck 1 -0.80 0.0 2. SCEE=1.0 SCNB=1.0 * Duplicate of Oh-C -Ck-Ck C -Ck-Ck-Cg 1 -11.00 0.0 2. SCEE=1.0 SCNB=1.0 * G06 - MT for intra-ring double bond uronates - But-2-enoate O2-C -Ck-Os 1 -0.80 0.0 2. SCEE=1.0 SCNB=1.0 * G06 - MT for intra-ring double bond uronates - THP-Analog Oh-C -Ck-Os 1 -0.80 0.0 2. SCEE=1.0 SCNB=1.0 * Duplicate of O2-C -Ck-Os O -C -Ck-Os 1 -0.80 0.0 2. SCEE=1.0 SCNB=1.0 * Duplicate of O2-C -Ck-Os H2-Cg-Os-Ck 1 0.10 0.0 -3. SCEE=1.0 SCNB=1.0 * G06 - MT for intra-ring double bond uronates 1 0.50 0.0 -2. SCEE=1.0 SCNB=1.0 1 1.00 0.0 1. SCEE=1.0 SCNB=1.0 C -Ck-Os-Cg 1 0.67 0.0 -3. SCEE=1.0 SCNB=1.0 * G06 - MT for intra-ring double bond uronates - 2-Methoxyacrylate 1 -1.40 0.0 2. SCEE=1.0 SCNB=1.0 Os-Cg-Os-Ck 1 0.50 0.0 -2. SCEE=1.0 SCNB=1.0 * G06 - MT for intra-ring double bond uronates - Acrylate 2-(MethoxyMethoxy) Acrylate 1 0.75 0.0 1. SCEE=1.0 SCNB=1.0 Oh-Cg-Cg-Ck 1 -0.11 0.0 -3 SCEE=1.0 SCNB=1.0 Lipids, from 3-butenol 1 -0.60 0.0 -2 SCEE=1.0 SCNB=1.0 ***** CHaNGE FOR URONATES!!!! # originally -0.16,-0.40 1 -1.06 0.0 1 SCEE=1.0 SCNB=1.0 Oh-Cg-Cg-Cj 1 -0.11 0.0 -3 SCEE=1.0 SCNB=1.0 Lipids, from 3-butenol 1 -0.60 0.0 -2 SCEE=1.0 SCNB=1.0 ***** CHaNGE FOR URONATES!!!! # originally -0.16,-0.40 1 -1.06 0.0 1 SCEE=1.0 SCNB=1.0 Os-Cg-Cg-Ck 1 -0.27 0.0 -1. SCEE=1.0 SCNB=1.0 * G06 - MT uronates - 4-methoxybut-1-ene 1 0.40 0.0 2 SCEE=1.0 SCNB=1.0 ***** CHaNGE FOR URONATES!!!! # originally 0.00 Os-Cg-Cg-Cj 1 -0.27 0.0 -1. SCEE=1.0 SCNB=1.0 * G06 - MT duplicate of Os-Cg-Cg-Ck 1 0.40 0.0 2 SCEE=1.0 SCNB=1.0 ***** CHaNGE FOR URONATES!!!! # originally 0.00 C -Cj-Cj-Ha 1 -11.00 0.0 2. SCEE=1.0 SCNB=1.0 * G06 - MT duplicate of C -Ck-Ck-Ha O2-C -Cj-Cj 1 -0.80 0.0 2. SCEE=1.0 SCNB=1.0 * G06 - MT duplicate of O2-C -Ck-Ck C -Cj-Cj-Cg 1 -11.00 0.0 2. SCEE=1.0 SCNB=1.0 * G06 - MT duplicate of C -Ck-Ck-Cg O2-C -Cj-Os 1 -0.80 0.0 2. SCEE=1.0 SCNB=1.0 * G06 - MT duplicate of O2-C -Ck-Os H2-Cg-Os-Cj 1 0.10 0.0 -3. SCEE=1.0 SCNB=1.0 * G06 - MT duplicate of H2-Cg-Os-Ck 1 0.50 0.0 -2. SCEE=1.0 SCNB=1.0 1 1.00 0.0 1. SCEE=1.0 SCNB=1.0 C -Cj-Os-Cg 1 0.67 0.0 -3. SCEE=1.0 SCNB=1.0 * G06 - MT duplicate of C -Ck-Os-Cg 1 -1.40 0.0 2. SCEE=1.0 SCNB=1.0 Os-Cg-Os-Cj 1 0.50 0.0 -2. SCEE=1.0 SCNB=1.0 * G06 - MT duplicate of Os-Cg-Os-Ck 1 0.75 0.0 1. SCEE=1.0 SCNB=1.0 Ho-Oh-C -O2 1 2.30 180.0 -2. !!!!! PARM99 OF HO-OH-C-O - Junmei et al, 1999 1 1.90 0.0 1. Ho-Oh-C -Cg 1 0.00 0.0 -3. SCEE=1.0 SCNB=1.0 ** G06 - MT for protonated acid groups, exact gas phase fitting gives 0.0 for v3, but terms are not used becaus 1 0.00 0.0 -2. SCEE=1.0 SCNB=1.0 *! Exact gas phase fitting gives -2.30 for v2 1 0.00 0.0 1. SCEE=1.0 SCNB=1.0 *! Exact gas phase fitting gives -0.50 for v1 Hc-Cg-C -Oh 1 0.00 0.0 2. SCEE=1.0 SCNB=1.0 ** G06 - MT for protonated acid groups - COPY of HC-CG-C -O2 Ho-Oh-C -Ck 1 0.00 0.0 -3. SCEE=1.0 SCNB=1.0 ** G06 - MT for protonated acid groups, exact gas phase fitting gives 0.0 for v3, but terms are not used becaus 1 0.00 0.0 -2. SCEE=1.0 SCNB=1.0 *! Exact gas phase fitting gives -2.30 for v2 1 0.00 0.0 1. SCEE=1.0 SCNB=1.0 *! Exact gas phase fitting gives -0.50 for v1 Ho-Oh-C -Cj 1 0.00 0.0 -3. SCEE=1.0 SCNB=1.0 ** G06 - MT for protonated acid groups, exact gas phase fitting gives 0.0 for v3, but terms are not used becaus 1 0.00 0.0 -2. SCEE=1.0 SCNB=1.0 *! Exact gas phase fitting gives -2.30 for v2 1 0.00 0.0 1. SCEE=1.0 SCNB=1.0 *! Exact gas phase fitting gives -0.50 for v1 IMPROPER Ck-Ha-Ck-Cg 1.0 180. 2. Test for improper Os-C -Ck-Ck 1.0 180. 2. Test for improper NONBON