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comparison CADDSuite/data/atomtyping/GAFFTypes.dat @ 0:8ce0411aaeb3

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Uploaded CADDSuite version 0.94
author marcel
date Sun, 26 Jun 2011 14:01:09 -0400
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-1:000000000000 0:8ce0411aaeb3
1 cx 6 4 * * [RG3] *
2 cy 6 4 * * [RG4] *
3 c3 6 4 * * * *
4 c 6 3 * * [2DL] (XA1)
5 c 6 3 * * [1DB,0DL] (XA1)
6 c 6 3 * * [3sb] (XA1)
7 cz 6 3 * * * (N3,N3,N3)
8 cp 6 3 * * [AR1,1RG6] (XX[AR1],XX[AR1],XX[AR1])
9 ca 6 3 * * [AR1] *
10 cc 6 3 * * [sb,db,AR2] (C3(C3))
11 cc 6 3 * * [sb,db,AR2] (C3(C2))
12 cc 6 3 * * [sb,db,AR2] (C3(XB2))
13 cc 6 3 * * [sb,db,AR2] (XB2(XB2))
14 cc 6 3 * * [sb,db,AR2] (XB2(C2))
15 cc 6 3 * * [sb,db,AR2] (XB2(C3))
16 cc 6 3 * * [sb,db,AR2] (C3[sb'])
17 cc 6 3 * * [sb,db,AR2] (XB2[sb'])
18 cc 6 3 * * [sb,db,AR2] (XD3[sb',db])
19 cc 6 3 * * [sb,db,AR2] (XD4[sb',db])
20 cc 6 3 * * [sb,db,AR3] (C3(C3))
21 cc 6 3 * * [sb,db,AR3] (C3(C2))
22 cc 6 3 * * [sb,db,AR3] (C3(XB2))
23 cc 6 3 * * [sb,db,AR3] (XB2(XB2))
24 cc 6 3 * * [sb,db,AR3] (XB2(C2))
25 cc 6 3 * * [sb,db,AR3] (XB2(C3))
26 cc 6 3 * * [sb,db,AR3] (C3[sb'])
27 cc 6 3 * * [sb,db,AR3] (XB2[sb'])
28 cc 6 3 * * [sb,db,AR3] (XD3[sb',db])
29 cc 6 3 * * [sb,db,AR3] (XD4[sb',db])
30 ce 6 3 * * [sb,db] (C3[SB'])
31 ce 6 3 * * [sb,db] (C2[SB'])
32 ce 6 3 * * [sb,db] (XB2[SB'])
33 ce 6 3 * * [sb,db] (XD3[SB',db])
34 ce 6 3 * * [sb,db] (XD4[SB',db])
35 cu 6 3 * * [RG3] *
36 cv 6 3 * * [RG4] *
37 c2 6 3 * * * *
38 cg 6 2 * * [sb,tb] (C2[SB'])
39 cg 6 2 * * [sb,tb] (C3[SB'])
40 cg 6 2 * * [sb,tb] (N1[SB'])
41 cg 6 2 * * [sb,tb] (XB2[SB'])
42 c1 6 2 * * * *
43 c1 6 1 * * * *
44 hn 1 1 * * * (N)
45 ho 1 1 * * * (O)
46 hs 1 1 * * * (S)
47 hp 1 1 * * * (P)
48 hx 1 1 * * * (C(N4))
49 hw 1 1 * * * (O(H1))
50 h3 1 1 * 3 * (C4)
51 h2 1 1 * 2 * (C4)
52 h1 1 1 * 1 * (C4)
53 hc 1 1 * * * (C4)
54 h5 1 1 * 2 * (C3)
55 h4 1 1 * 1 * (C3)
56 ha 1 1 * * * *
57 f 9 -1 * * * *
58 cl 17 -1 * * * *
59 br 35 -1 * * * *
60 i 53 -1 * * * *
61 pc 15 2 * * [sb,db,AR2] (C3(C3))
62 pc 15 2 * * [sb,db,AR2] (C3(C2))
63 pc 15 2 * * [sb,db,AR2] (C3(XB2))
64 pc 15 2 * * [sb,db,AR2] (XB2(C3))
65 pc 15 2 * * [sb,db,AR2] (XB2(C2))
66 pc 15 2 * * [sb,db,AR2] (XB2(XB2))
67 pc 15 2 * * [sb,db,AR2] (C3[sb'])
68 pc 15 2 * * [sb,db,AR2] (C2[sb'])
69 pc 15 2 * * [sb,db,AR2] (XB2[sb'])
70 pc 15 2 * * [sb,db,AR2] (XD3[sb',db])
71 pc 15 2 * * [sb,db,AR2] (XD4[sb',db])
72 pc 15 2 * * [sb,db,AR3] (C3(C3))
73 pc 15 2 * * [sb,db,AR3] (C3(C2))
74 pc 15 2 * * [sb,db,AR3] (C3(XB2))
75 pc 15 2 * * [sb,db,AR3] (XB2(C3))
76 pc 15 2 * * [sb,db,AR3] (XB2(C2))
77 pc 15 2 * * [sb,db,AR3] (XB2(XB2))
78 pc 15 2 * * [sb,db,AR3] (C3[sb'])
79 pc 15 2 * * [sb,db,AR3] (C2[sb'])
80 pc 15 2 * * [sb,db,AR3] (XB2[sb'])
81 pc 15 2 * * [sb,db,AR3] (XD3[sb',db])
82 pc 15 2 * * [sb,db,AR3] (XD4[sb',db])
83 pb 15 2 * * [AR1] *
84 pe 15 2 * * [sb,db] (C3[sb'])
85 pe 15 2 * * [sb,db] (C2[SB'])
86 pe 15 2 * * [sb,db] (XA1[SB'])
87 pe 15 2 * * [sb,db] (XB2[SB'])
88 pe 15 2 * * [sb,db] (XD3[SB',DB])
89 pe 15 2 * * [sb,db] (XD4[SB',DB])
90 p2 15 2 * * * *
91 p2 15 1 * * * *
92 px 15 3 * * [db] (XB2[sb'])
93 px 15 3 * * [db] (C3[sb'])
94 px 15 3 * * [db] (XD3[sb',db])
95 px 15 3 * * [db] (XD4[sb',db])
96 p4 15 3 * * [db] (XA1)
97 p3 15 3 * * * *
98 py 15 4 * * [db] (XB2[sb'])
99 py 15 4 * * [db] (C3[sb'])
100 py 15 4 * * [db] (XD3[sb',db])
101 py 15 4 * * [db] (XD4[sb',db])
102 p5 15 4 * * * *
103 p5 15 5 * * * *
104 p5 15 6 * * * *
105 n 7 3 * * * (C3(XA1))
106 n4 7 4 * * * *
107 no 7 3 * * * (O1,O1)
108 na 7 3 * * [AR1.AR2.AR3] *
109 nh 7 3 * * * (XX[AR1.AR2.AR3])
110 nh 7 3 * * * (C3[DB])
111 nh 7 3 * * * (N2[DB])
112 nh 7 3 * * * (P2[DB])
113 n3 7 3 * * * *
114 nb 7 2 * * [AR1] *
115 nc 7 2 * * [sb,db,AR2] (C3(C3))
116 nc 7 2 * * [sb,db,AR2] (C3(C2))
117 nc 7 2 * * [sb,db,AR2] (C3(XB2))
118 nc 7 2 * * [sb,db,AR2] (XB2(C3))
119 nc 7 2 * * [sb,db,AR2] (XB2(C2))
120 nc 7 2 * * [sb,db,AR2] (XB2(XB2))
121 nc 7 2 * * [sb,db,AR2] (C3[sb'])
122 nc 7 2 * * [sb,db,AR2] (XB2[sb'])
123 nc 7 2 * * [sb,db,AR2] (XD3[sb',db])
124 nc 7 2 * * [sb,db,AR2] (XD4[sb',db])
125 nc 7 2 * * [sb,db,AR3] (C3(C3))
126 nc 7 2 * * [sb,db,AR3] (C3(C2))
127 nc 7 2 * * [sb,db,AR3] (C3(XB2))
128 nc 7 2 * * [sb,db,AR3] (XB2(C3))
129 nc 7 2 * * [sb,db,AR3] (XB2(C2))
130 nc 7 2 * * [sb,db,AR3] (XB2(XB2))
131 nc 7 2 * * [sb,db,AR3] (C3[sb'])
132 nc 7 2 * * [sb,db,AR3] (XB2[sb'])
133 nc 7 2 * * [sb,db,AR3] (XD3[sb',db])
134 nc 7 2 * * [sb,db,AR3] (XD4[sb',db])
135 ne 7 2 * * [sb,db] (C2[SB'])
136 ne 7 2 * * [sb,db] (C3[SB'])
137 ne 7 2 * * [sb,db] (XA1[SB'])
138 ne 7 2 * * [sb,db] (XB2[SB'])
139 ne 7 2 * * [sb,db] (XD3[SB',db])
140 ne 7 2 * * [sb,db] (XD4[SB',db])
141 n1 7 2 * * [2db] *
142 n1 7 2 * * [tb,sb] *
143 n2 7 2 * * * *
144 n1 7 1 * * * *
145 o 8 1 * * * *
146 oh 8 2 1 * * *
147 oh 8 2 2 * * *
148 oh 8 3 1 * * *
149 oh 8 3 2 * * *
150 oh 8 3 3 * * *
151 os 8 2 * * * *
152 os 8 3 * * * *
153 os 8 -1 * * * *
154 s 16 1 * * * *
155 s2 16 2 * * [DB] *
156 s2 16 2 * * [TB] *
157 sh 16 2 1 * * *
158 sh 16 2 2 * * *
159 ss 16 2 * * * *
160 sx 16 3 * * [db] (XB2[sb'])
161 sx 16 3 * * [db] (C3[sb'])
162 sx 16 3 * * [db] (XD3[sb',db])
163 sx 16 3 * * [db] (XD4[sb',db])
164 s4 16 3 * * * *
165 sy 16 4 * * [db] (XB2[sb'])
166 sy 16 4 * * [db] (C3[sb'])
167 sy 16 4 * * [db] (XD3[sb',db])
168 sy 16 4 * * [db] (XD4[sb',db])
169 s6 16 4 * * * *
170 s6 16 5 * * * *
171 s6 16 6 * * * *
172 Li 3 -1 * * * *
173 Be 4 -1 * * * *
174 B 5 -1 * * * *
175 Na 11 -1 * * * *
176 Mg 12 -1 * * * *
177 Al 13 -1 * * * *
178 Si 14 -1 * * * *
179 K 19 -1 * * * *
180 Ca 20 -1 * * * *
181 Sr 38 -1 * * * *
182 Ba 56 -1 * * * *
183 Sc 21 -1 * * * *
184 Ti 22 -1 * * * *
185 V 23 -1 * * * *
186 Cr 24 -1 * * * *
187 Mn 25 -1 * * * *
188 Fe 26 -1 * * * *
189 Co 27 -1 * * * *
190 Ni 28 -1 * * * *
191 Cu 29 -1 * * * *
192 Zn 30 -1 * * * *
193 Ga 31 -1 * * * *
194 Ge 32 -1 * * * *
195 As 33 -1 * * * *
196 Se 34 -1 * * * *
197 Ru 44 -1 * * * *
198 Rh 45 -1 * * * *
199 Pd 46 -1 * * * *
200 Ag 47 -1 * * * *
201 Cd 48 -1 * * * *
202 Pt 78 -1 * * * *
203 Au 79 -1 * * * *
204 Hg 80 -1 * * * *
205 Tl 81 -1 * * * *
206 Pb 82 -1 * * * *
207 lp 0 1 * * * *
208 DU -1 -1 * * * *