| blob | c3d0926f5db3ed95e00a5b2aa88e6ac5d5536b56 |
1 [ CH3 ]
2 C3 N MCH3
3 C3 S MCH3
4 C3 C MCH3
5 C3 CB MCH3
6 C3 C1 MCH3
7 C3 C2 MCH3
8 C3 NR6* MCH3
10 [ NH3 ]
11 NL C MNH3
12 NL C1 MNH3
13 NL C2 MNH3
14 [ NH2 ]
15 NT planar
16 NZ planar
17 NL C MNH3
18 NL C1 MNH3
19 NL C2 MNH3
21 ; Data for generating dummy aromatic rings.
22 ; Actually we dont need all these bonds and angles,
23 ; but by specifying them here it is easier to improve
24 ; the dummy generation code later.
25 [ PHE ]
26 CG CD1 0.139
27 CG CD2 0.139
28 CD1 CE1 0.139
29 CD2 CE2 0.139
30 CE1 CZ 0.139
31 CE2 CZ 0.139
32 CD1 HD1 0.108
33 CD2 HD2 0.108
34 CE1 HE1 0.108
35 CE2 HE2 0.108
36 CZ HZ 0.108
37 CG CD1 CE1 120.0
38 CD1 CE1 CZ 120.0
39 CE1 CZ CE2 120.0
40 CZ CE2 CD2 120.0
41 CE2 CD2 CG 120.0
42 CD2 CG CD1 120.0
43 CG CD1 HD1 120.0
44 CG CD2 HD2 120.0
45 HD1 CD1 CE1 120.0
46 CD1 CE1 HE1 120.0
47 HE1 CE1 CZ 120.0
48 CE1 CZ HZ 120.0
49 HZ CZ CE2 120.0
50 CZ CE2 HE2 120.0
51 HE2 CE2 CD2 120.0
52 HD2 CD2 CG 120.0
54 [ TYR ]
55 CG CD1 0.139
56 CG CD2 0.139
57 CD1 CE1 0.139
58 CD2 CE2 0.139
59 CE1 CZ 0.139
60 CE2 CZ 0.139
61 CD1 HD1 0.108
62 CD2 HD2 0.108
63 CE1 HE1 0.108
64 CE2 HE2 0.108
65 CZ OH 0.136
66 OH HH 0.100
67 CG CD1 CE1 120.0
68 CD1 CE1 CZ 120.0
69 CE1 CZ CE2 120.0
70 CZ CE2 CD2 120.0
71 CE2 CD2 CG 120.0
72 CD2 CG CD1 120.0
73 CG CD1 HD1 120.0
74 CG CD2 HD2 120.0
75 HD1 CD1 CE1 120.0
76 CD1 CE1 HE1 120.0
77 HE1 CE1 CZ 120.0
78 CE1 CZ OH 120.0
79 CZ OH HH 109.5
80 OH CZ CE2 120.0
81 CZ CE2 HE2 120.0
82 HE2 CE2 CD2 120.0
83 HD2 CD2 CG 120.0
85 [ TRP ]
86 CB CG 0.153
87 CG CD1 0.139
88 CD1 NE1 0.133
89 NE1 CE2 0.133
90 CE2 CD2 0.139
91 CD2 CG 0.139
92 CE2 CZ2 0.139
93 CZ2 CH2 0.139
94 CH2 CZ3 0.139
95 CZ3 CE3 0.139
96 CE3 CD2 0.139
97 CD1 HD1 0.108
98 NE1 HE1 0.100
99 CE3 HE3 0.108
100 CZ2 HZ2 0.108
101 CZ3 HZ3 0.108
102 CH2 HH2 0.108
103 CB CG CD1 126.0
104 CB CG CD2 126.0
105 CG CD1 NE1 108.0
106 CD1 NE1 CE2 108.0
107 NE1 CE2 CD2 108.0
108 CE2 CD2 CG 108.0
109 CD2 CG CD1 108.0
110 NE1 CE2 CZ2 132.0
111 CE2 CD2 CE3 120.0
112 CD2 CE2 CZ2 120.0
113 CE2 CZ2 CH2 120.0
114 CZ2 CH2 CZ3 120.0
115 CH2 CZ3 CE3 120.0
116 CZ3 CE3 CD2 120.0
117 CE3 CD2 CG 132.0
118 CG CD1 HD1 126.0
119 HD1 CD1 NE1 126.0
120 CD1 NE1 HE1 126.0
121 HE1 NE1 CE2 126.0
122 CZ3 CE3 HE3 120.0
123 HE3 CE3 CD2 120.0
124 CE2 CZ2 HZ2 120.0
125 HZ2 CZ2 CH2 120.0
126 CH2 CZ3 HZ3 120.0
127 HZ3 CZ3 CE3 120.0
128 CZ2 CH2 HH2 120.0
129 HH2 CH2 CZ3 120.0
131 [ HISA ]
132 CG ND1 0.133
133 ND1 CE1 0.133
134 CE1 NE2 0.133
135 NE2 CD2 0.133
136 CD2 CG 0.133
137 ND1 HD1 0.100
138 CE1 HE1 0.109
139 CD2 HD2 0.109
140 CG ND1 CE1 108.0
141 ND1 CE1 NE2 108.0
142 CE1 NE2 CD2 108.0
143 NE2 CD2 CG 108.0
144 CD2 CG ND1 108.0
145 CG ND1 HD1 126.0
146 HD1 ND1 CE1 126.0
147 ND1 CE1 HE1 126.0
148 HE1 CE1 NE2 126.0
149 CG CD2 HD2 126.0
150 HD2 CD2 NE2 126.0
152 [ HISB ]
153 CG ND1 0.133
154 ND1 CE1 0.133
155 CE1 NE2 0.133
156 NE2 CD2 0.133
157 CD2 CG 0.133
158 CD2 HD2 0.109
159 CE1 HE1 0.109
160 NE2 HE2 0.100
161 CG ND1 CE1 108.0
162 ND1 CE1 NE2 108.0
163 CE1 NE2 CD2 108.0
164 NE2 CD2 CG 108.0
165 CD2 CG ND1 108.0
166 NE2 CD2 HD2 126.0
167 HD2 CD2 CG 126.0
168 ND1 CE1 HE1 126.0
169 HE1 CE1 NE2 126.0
170 CE1 NE2 HE2 126.0
171 HE2 NE2 CD2 126.0
173 [ HISH ]
174 CG ND1 0.133
175 ND1 CE1 0.133
176 CE1 NE2 0.133
177 NE2 CD2 0.133
178 CD2 CG 0.133
179 ND1 HD1 0.100
180 CE1 HE1 0.109
181 CD2 HD2 0.109
182 NE2 HE2 0.100
183 CG ND1 CE1 108.0
184 ND1 CE1 NE2 108.0
185 CE1 NE2 CD2 108.0
186 NE2 CD2 CG 108.0
187 CD2 CG ND1 108.0
188 CG ND1 HD1 126.0
189 HD1 ND1 CE1 126.0
190 ND1 CE1 HE1 126.0
191 HE1 CE1 NE2 126.0
192 CE1 NE2 HE2 126.0
193 HE2 NE2 CD2 126.0
194 NE2 CD2 HD2 126.0
195 HD2 CD2 CG 126.0