140 |
|
} |
141 |
|
} |
142 |
|
|
143 |
+ |
molecule{ |
144 |
+ |
|
145 |
+ |
name = "pentane"; |
146 |
+ |
nAtoms = 5; |
147 |
+ |
|
148 |
+ |
atom[0]{ |
149 |
+ |
type = "CH3"; |
150 |
+ |
position( -0.626, 1.407, 0.0 ); |
151 |
+ |
} |
152 |
+ |
|
153 |
+ |
atom[1]{ |
154 |
+ |
type = "CH2"; |
155 |
+ |
position( 0.0, 0.0, 0.0 ); |
156 |
+ |
} |
157 |
+ |
|
158 |
+ |
atom[2]{ |
159 |
+ |
type = "CH2"; |
160 |
+ |
position( 1.54, 0.0, 0.0 ); |
161 |
+ |
} |
162 |
+ |
|
163 |
+ |
atom[3]{ |
164 |
+ |
type = "CH2"; |
165 |
+ |
position( 2.166, -1.407, 0.0 ); |
166 |
+ |
} |
167 |
+ |
|
168 |
+ |
atom[4]{ |
169 |
+ |
type = "CH3"; |
170 |
+ |
position( 3.706, -1.407, 0.0 ); |
171 |
+ |
} |
172 |
+ |
|
173 |
+ |
|
174 |
+ |
nBonds = 4; |
175 |
+ |
|
176 |
+ |
bond[0]{ |
177 |
+ |
members( 0, 1 ); |
178 |
+ |
} |
179 |
+ |
|
180 |
+ |
bond[1]{ |
181 |
+ |
members( 1, 2 ); |
182 |
+ |
} |
183 |
+ |
|
184 |
+ |
bond[2]{ |
185 |
+ |
members( 2, 3 ); |
186 |
+ |
} |
187 |
+ |
|
188 |
+ |
bond[3]{ |
189 |
+ |
members( 3, 4 ); |
190 |
+ |
} |
191 |
+ |
|
192 |
+ |
nBends = 3; |
193 |
+ |
bend[0]{ |
194 |
+ |
members( 0, 1, 2 ); |
195 |
+ |
} |
196 |
+ |
|
197 |
+ |
bend[1]{ |
198 |
+ |
members( 1, 2, 3 ); |
199 |
+ |
} |
200 |
+ |
|
201 |
+ |
bend[2]{ |
202 |
+ |
members( 2, 3, 4 ); |
203 |
+ |
} |
204 |
+ |
|
205 |
+ |
nTorsions = 2; |
206 |
+ |
torsion[0]{ |
207 |
+ |
members( 0, 1, 2, 3 ); |
208 |
+ |
} |
209 |
+ |
|
210 |
+ |
torsion[1]{ |
211 |
+ |
members( 1, 2, 3, 4 ); |
212 |
+ |
} |
213 |
+ |
} |
214 |
+ |
|
215 |
|
#endif |