3 OW HW 1 0.10000 209200.0
4 OH HO 1 0.10000 209200.0
5 N1 HN 1 0.10000 209200.0
6 N2 HN 1 0.10000 209200.0
7 C1 H 1 0.10900 209200.0
8 C2 H 1 0.10900 209200.0
9 C3 H 1 0.10900 209200.0
10 CP H 1 0.10900 209200.0
11 C1 O 1 0.14370 209200.0
12 C2 O2 1 0.14370 209200.0
13 C2 OR 1 0.14370 209200.0
14 C1 OH 1 0.14390 209200.0
15 C2 OH 1 0.14390 209200.0
16 C3 OH 1 0.14390 209200.0
17 C1 N 1 0.14670 209200.0
18 C1 N1 1 0.14670 209200.0
19 C1 N2 1 0.14670 209200.0
20 C2 N 1 0.14670 209200.0
21 C2 N1 1 0.14670 209200.0
22 C2 N2 1 0.14670 209200.0
23 C3 N 1 0.14670 209200.0
24 C3 N1 1 0.14670 209200.0
25 C3 N2 1 0.14670 209200.0
26 CP N 1 0.14670 209200.0
27 CP N1 1 0.14670 209200.0
28 CP N2 1 0.14670 209200.0
29 C1 M1 1 0.14720 209200.0
30 C1 M2 1 0.14720 209200.0
31 C1 M3 1 0.14720 209200.0
32 C2 M1 1 0.14720 209200.0
33 C2 M2 1 0.14720 209200.0
34 C2 M3 1 0.14720 209200.0
35 C3 M1 1 0.14720 209200.0
36 C3 M2 1 0.14720 209200.0
37 C3 M3 1 0.14720 209200.0
38 C1 C1 1 0.15250 209200.0
39 C1 C2 1 0.15250 209200.0
40 C1 C3 1 0.15250 209200.0
41 C2 C2 1 0.15250 209200.0
42 C2 C3 1 0.15250 209200.0
43 C3 C3 1 0.15250 209200.0
44 CP CP 1 0.15190 209200.0
45 C1 CP 1 0.14980 209200.0
46 A6 H 1 0.10900 209200.0
47 A5 H 1 0.10900 209200.0
48 A7 H 1 0.10900 209200.0
49 A6 C1 1 0.15260 209200.0
50 A6 C2 1 0.15260 209200.0
51 A6 C3 1 0.15260 209200.0
52 A6 OH 1 0.13780 209200.0
53 A7 C1 1 0.15260 209200.0
54 A7 C2 1 0.15260 209200.0
55 A7 C3 1 0.15260 209200.0
56 Aprime C1 1 0.15260 209200.0
57 Abis C1 1 0.15260 209200.0
58 Aprime C2 1 0.15260 209200.0
59 Aprime C3 1 0.15260 209200.0
60 Abis C2 1 0.15260 209200.0
61 Abis C3 1 0.15260 209200.0
62 Aprime O 1 0.12360 418400.0
63 Aprime OH 1 0.12360 418400.0
64 Abis Obis 1 0.12230 418400.0
65 Aprime N 1 0.13220 418400.0
66 Aprime N1 1 0.13220 418400.0
67 Aprime N2 1 0.13220 418400.0
68 A5 N 1 0.13340 418400.0
69 A5 N1 1 0.13340 418400.0
70 A5 N2 1 0.13340 418400.0
71 A5 C1 1 0.15160 209200.0
72 A5 C2 1 0.15160 209200.0
73 A5 C3 1 0.15160 209200.0
74 A5 A5 1 0.13760 418400.0
75 A5 A7 1 0.14510 418400.0
76 A5 L5 1 0.13340 418400.0
77 A6 O 1 0.12280 418400.0
78 A6 O2 1 0.12280 418400.0
79 A6 OR 1 0.12280 418400.0
80 A6 A6 1 0.13890 418400.0
81 A6 A7 1 0.14110 418400.0
82 A6 M1 1 0.13350 418400.0
83 A6 M2 1 0.13350 418400.0
84 A6 M3 1 0.13350 418400.0
85 A7 N 1 0.13670 418400.0
86 A7 N2 1 0.13670 418400.0
87 A7 N1 1 0.13430 418400.0
88 A7 A7 1 0.13640 418400.0
89 SH H 1 0.13300 209200.0
90 S C2 1 0.18080 209200.0
91 S C3 1 0.18080 209200.0
92 SH C2 1 0.18080 209200.0
93 S S 1 0.20150 209200.0
94 M1 HN 1 0.10000 209200.0
95 M2 HN 1 0.10000 209200.0
96 M3 HN 1 0.10000 209200.0
97 A6 N 1 0.13550 418400.0
98 A6 N1 1 0.13550 418400.0
99 A6 N2 1 0.13550 418400.0
100 A6 L5 1 0.13550 418400.0
101 A6 L6 1 0.13550 418400.0
102 A7 L5 1 0.13670 418400.0
103 A7 L6 1 0.13670 418400.0
104 P OP 1 0.14800 418400.0
105 P O2 1 0.15940 209200.0
106 Y A6 1 0.13960 418400.0
107 Y Aprime 1 0.13960 418400.0
108 Y R 1 0.13840 418400.0
109 Y W 1 0.13840 418400.0
110 Z C2 1 0.15170 209200.0
111 Z C3 1 0.15170 209200.0
112 Z A6 1 0.14900 418400.0
113 Z Aprime 1 0.14900 418400.0
114 Z Y 1 0.14440 418400.0
115 Z Z 1 0.13570 418400.0
116 FE N 1 0.19800 58576.0
117 FE N1 1 0.19800 58576.0
118 FE N2 1 0.19800 58576.0
119 FE W 1 0.19800 58576.0
120 OF FE 1 0.16320 58576.0 ; iron-oxygen bond
121 OF OF 1 0.12240 418400.0
127 HW OW HW 1 109.47 502.08
128 C1 OH HO 1 110.00 502.08
129 C2 OH HO 1 110.00 502.08
130 C3 OH HO 1 110.00 502.08
131 Aprime OH HO 1 110.00 502.08
132 A6 OH HO 1 110.00 502.08
133 C1 C1 Abis 1 110.10 502.08
134 C2 C1 Abis 1 110.10 502.08
135 C3 C1 Abis 1 110.10 502.08
136 HN N2 HN 1 120.00 502.08
137 CP N1 HN 1 119.50 502.08
138 CP N2 HN 1 119.50 502.08
139 C1 N1 HN 1 119.50 502.08
140 C1 N2 HN 1 119.50 502.08
141 C2 N1 HN 1 119.50 502.08
142 C2 N2 HN 1 119.50 502.08
143 C3 N1 HN 1 119.50 502.08
144 C3 N2 HN 1 119.50 502.08
145 A6 N1 HN 1 119.60 502.08
146 A6 N2 HN 1 119.60 502.08
147 A5 N1 HN 1 119.60 502.08
148 A5 N2 HN 1 119.60 502.08
149 A7 N1 HN 1 119.60 502.08
150 A7 N2 HN 1 119.60 502.08
151 Aprime N1 HN 1 119.60 502.08
152 Aprime N2 HN 1 119.60 502.08
153 N2 Aprime N2 1 113.00 502.08
154 C2 Aprime C3 1 118.00 502.08
155 C1 N C1 1 112.40 502.08
156 C1 N C2 1 112.40 502.08
157 C1 N C3 1 112.40 502.08
158 C1 N1 CP 1 112.40 502.08
159 C1 N1 C1 1 112.40 502.08
160 C1 N1 C2 1 112.40 502.08
161 C1 N1 C3 1 112.40 502.08
162 C1 N2 CP 1 112.40 502.08
163 C1 N2 C1 1 112.40 502.08
164 C1 N2 C2 1 112.40 502.08
165 C1 N2 C3 1 112.40 502.08
166 C2 N C2 1 112.40 502.08
167 C2 N C3 1 112.40 502.08
168 C2 N1 C2 1 112.40 502.08
169 C2 N1 C3 1 112.40 502.08
170 C2 N2 C2 1 112.40 502.08
171 C2 N2 C3 1 112.40 502.08
172 C3 N C3 1 112.40 502.08
173 C3 N1 C3 1 112.40 502.08
174 C3 N2 C3 1 112.40 502.08
175 C1 N CP 1 112.40 502.08
176 A6 N C1 1 121.30 502.08
177 A6 N C2 1 121.30 502.08
178 A6 N C3 1 121.30 502.08
179 A6 N1 C1 1 121.30 502.08
180 A6 N1 C2 1 121.30 502.08
181 A6 N1 C3 1 121.30 502.08
182 A6 N2 C1 1 121.30 502.08
183 A6 N2 C2 1 121.30 502.08
184 A6 N2 C3 1 121.30 502.08
185 A5 N C1 1 121.30 502.08
186 A5 N C2 1 121.30 502.08
187 A5 N C3 1 121.30 502.08
188 A5 N1 C1 1 121.30 502.08
189 A5 N1 C2 1 121.30 502.08
190 A5 N1 C3 1 121.30 502.08
191 A5 N2 C1 1 121.30 502.08
192 A5 N2 C2 1 121.30 502.08
193 A5 N2 C3 1 121.30 502.08
194 A7 N C1 1 121.30 502.08
195 A7 N C2 1 121.30 502.08
196 A7 N C3 1 121.30 502.08
197 A7 N1 C1 1 121.30 502.08
198 A7 N1 C2 1 121.30 502.08
199 A7 N1 C3 1 121.30 502.08
200 A7 N2 C1 1 121.30 502.08
201 A7 N2 C2 1 121.30 502.08
202 A7 N2 C3 1 121.30 502.08
203 Aprime N C1 1 121.30 502.08
204 Aprime N C2 1 121.30 502.08
205 Aprime N C3 1 121.30 502.08
206 Aprime N1 C1 1 121.30 502.08
207 Aprime N1 C2 1 121.30 502.08
208 Aprime N1 C3 1 121.30 502.08
209 Aprime N2 C1 1 121.30 502.08
210 Aprime N2 C2 1 121.30 502.08
211 Aprime N2 C3 1 121.30 502.08
212 A5 N A5 1 108.00 1004.16
213 A5 N1 A5 1 108.00 1004.16
214 A5 N2 A5 1 108.00 1004.16
215 A5 N1 A7 1 108.00 1004.16
216 H C1 H 1 109.50 502.08
217 H C2 H 1 109.50 502.08
218 H C3 H 1 109.50 502.08
219 H CP H 1 109.50 502.08
220 O C1 H 1 109.00 502.08
221 OH C1 H 1 109.00 502.08
222 OH C2 H 1 109.00 502.08
223 OH C3 H 1 109.00 502.08
224 O2 C2 H 1 109.00 502.08
225 OR C2 H 1 109.00 502.08
226 O C1 C1 1 109.50 502.08
227 O C1 C2 1 109.50 502.08
228 O C1 C3 1 109.50 502.08
229 OH C1 C1 1 107.90 502.08
230 OH C1 C2 1 107.90 502.08
231 OH C1 C3 1 107.90 502.08
232 OH C2 C1 1 107.90 502.08
233 OH C2 C2 1 107.90 502.08
234 OH C2 C3 1 107.90 502.08
235 O2 C2 C1 1 109.50 502.08
236 O2 C2 C2 1 109.50 502.08
237 O2 C2 C3 1 109.50 502.08
238 OR C2 C1 1 109.50 502.08
239 OR C2 C2 1 109.50 502.08
240 OR C2 C3 1 109.50 502.08
241 C1 C1 H 1 109.50 502.08
242 C1 C2 H 1 109.50 502.08
243 C1 C3 H 1 109.50 502.08
244 C1 CP H 1 109.50 502.08
245 C2 C1 H 1 109.50 502.08
246 C2 C2 H 1 109.50 502.08
247 C2 C3 H 1 109.50 502.08
248 C3 C1 H 1 109.50 502.08
249 C3 C2 H 1 109.50 502.08
250 C3 C3 H 1 109.50 502.08
251 CP C1 H 1 109.50 502.08
252 CP CP H 1 109.50 502.08
253 N C1 H 1 109.50 502.08
254 N C2 H 1 109.50 502.08
255 N C3 H 1 109.50 502.08
256 N CP H 1 109.50 502.08
257 N1 CP H 1 109.50 502.08
258 N1 C1 H 1 109.50 502.08
259 N1 C2 H 1 109.50 502.08
260 N1 C3 H 1 109.50 502.08
261 N2 CP H 1 109.50 502.08
262 N2 C1 H 1 109.50 502.08
263 N2 C2 H 1 109.50 502.08
264 N2 C3 H 1 109.50 502.08
265 M1 C1 H 1 109.50 502.08
266 M1 C2 H 1 109.50 502.08
267 M1 C3 H 1 109.50 502.08
268 M2 C1 H 1 109.50 502.08
269 M2 C2 H 1 109.50 502.08
270 M2 C3 H 1 109.50 502.08
271 M3 C1 H 1 109.50 502.08
272 M3 C2 H 1 109.50 502.08
273 M3 C3 H 1 109.50 502.08
274 M1 C1 C1 1 111.00 502.08
275 M1 C1 C2 1 111.00 502.08
276 M1 C1 C3 1 111.00 502.08
277 M1 C2 C1 1 111.00 502.08
278 M1 C2 C2 1 111.00 502.08
279 M1 C2 C3 1 111.00 502.08
280 M2 C1 C1 1 111.00 502.08
281 M2 C1 C2 1 111.00 502.08
282 M2 C1 C3 1 111.00 502.08
283 M2 C2 C1 1 111.00 502.08
284 M2 C2 C2 1 111.00 502.08
285 M2 C2 C3 1 111.00 502.08
286 M3 C1 C1 1 111.00 502.08
287 M3 C1 C2 1 111.00 502.08
288 M3 C1 C3 1 111.00 502.08
289 M3 C2 C1 1 111.00 502.08
290 M3 C2 C2 1 111.00 502.08
291 M3 C2 C3 1 111.00 502.08
292 A6 C1 H 1 109.50 502.08
293 A6 C2 H 1 109.50 502.08
294 A6 C3 H 1 109.50 502.08
295 A5 C1 H 1 109.50 502.08
296 A5 C2 H 1 109.50 502.08
297 A5 C3 H 1 109.50 502.08
298 A7 C1 H 1 109.50 502.08
299 A7 C2 H 1 109.50 502.08
300 A7 C3 H 1 109.50 502.08
301 Aprime C1 H 1 109.50 502.08
302 Aprime C2 H 1 109.50 502.08
303 Aprime C3 H 1 109.50 502.08
304 Abis C2 H 1 109.50 502.08
305 Abis C3 H 1 109.50 502.08
306 Abis C1 H 1 109.50 502.08
307 C1 C1 N 1 109.10 502.08
308 C1 C1 N1 1 109.10 502.08
309 C1 C1 N2 1 109.10 502.08
310 C1 C2 N 1 109.10 502.08
311 C1 C2 N1 1 109.10 502.08
312 C1 C2 N2 1 109.10 502.08
313 C2 C1 N 1 109.10 502.08
314 C2 C1 N1 1 109.10 502.08
315 C2 C1 N2 1 109.10 502.08
316 C2 C2 N 1 109.10 502.08
317 C2 C2 N1 1 109.10 502.08
318 C2 C2 N2 1 109.10 502.08
319 C3 C1 N 1 109.10 502.08
320 C3 C1 N1 1 109.10 502.08
321 C3 C1 N2 1 109.10 502.08
322 C3 C2 N 1 109.10 502.08
323 C3 C2 N1 1 109.10 502.08
324 C3 C2 N2 1 109.10 502.08
325 CP C1 N 1 104.00 502.08
326 CP C1 N1 1 109.10 502.08
327 CP C1 N2 1 109.10 502.08
328 A6 C1 N 1 111.30 502.08
329 A6 C1 N1 1 111.30 502.08
330 A6 C1 N2 1 111.30 502.08
331 A6 C2 N 1 111.30 502.08
332 A6 C2 N1 1 111.30 502.08
333 A6 C2 N2 1 111.30 502.08
334 A5 C1 N 1 111.30 502.08
335 A5 C1 N1 1 111.30 502.08
336 A5 C1 N2 1 111.30 502.08
337 A5 C2 N 1 111.30 502.08
338 A5 C2 N1 1 111.30 502.08
339 A5 C2 N2 1 111.30 502.08
340 A7 C1 N 1 111.30 502.08
341 A7 C1 N1 1 111.30 502.08
342 A7 C1 N2 1 111.30 502.08
343 A7 C2 N 1 111.30 502.08
344 A7 C2 N1 1 111.30 502.08
345 A7 C2 N2 1 111.30 502.08
346 Aprime C1 N 1 111.30 502.08
347 Aprime C1 N1 1 111.30 502.08
348 Aprime C1 N2 1 111.30 502.08
349 Aprime C2 N 1 111.30 502.08
350 Aprime C2 N1 1 111.30 502.08
351 Aprime C2 N2 1 111.30 502.08
352 Abis C2 N 1 111.30 502.08
353 Abis C2 N1 1 111.30 502.08
354 Abis C2 N2 1 111.30 502.08
355 A6 C1 M1 1 111.30 502.08
356 A6 C1 M2 1 111.30 502.08
357 A6 C1 M3 1 111.30 502.08
358 A6 C2 M1 1 111.30 502.08
359 A6 C2 M2 1 111.30 502.08
360 A6 C2 M3 1 111.30 502.08
361 A5 C1 M1 1 111.30 502.08
362 A5 C1 M2 1 111.30 502.08
363 A5 C1 M3 1 111.30 502.08
364 A5 C2 M1 1 111.30 502.08
365 A5 C2 M2 1 111.30 502.08
366 A5 C2 M3 1 111.30 502.08
367 A7 C1 M1 1 111.30 502.08
368 A7 C1 M2 1 111.30 502.08
369 A7 C1 M3 1 111.30 502.08
370 A7 C2 M1 1 111.30 502.08
371 A7 C2 M2 1 111.30 502.08
372 A7 C2 M3 1 111.30 502.08
373 Aprime C1 M1 1 111.30 502.08
374 Aprime C1 M2 1 111.30 502.08
375 Aprime C1 M3 1 111.30 502.08
376 Aprime C2 M1 1 111.30 502.08
377 Aprime C2 M2 1 111.30 502.08
378 Aprime C2 M3 1 111.30 502.08
379 Abis C2 M1 1 111.30 502.08
380 Abis C2 M2 1 111.30 502.08
381 Abis C2 M3 1 111.30 502.08
382 Abis C1 M1 1 111.30 502.08
383 Abis C1 M2 1 111.30 502.08
384 Abis C1 M3 1 111.30 502.08
385 Abis C1 N 1 111.30 502.08
386 Abis C1 N1 1 111.30 502.08
387 Abis C1 N2 1 111.30 502.08
388 C1 C1 C1 1 111.40 502.08
389 C1 C1 C2 1 111.40 502.08
390 C1 C1 C3 1 111.40 502.08
391 C1 C2 C1 1 111.40 502.08
392 C1 C2 C2 1 111.40 502.08
393 C1 C2 C3 1 111.40 502.08
394 C1 CP CP 1 107.20 502.08
395 C2 C1 C2 1 111.40 502.08
396 C2 C1 C3 1 111.40 502.08
397 C2 C2 C2 1 111.40 502.08
398 C2 C2 C3 1 111.40 502.08
399 C3 C1 C3 1 111.40 502.08
400 C3 C2 C3 1 111.40 502.08
401 CP CP CP 1 103.90 502.08
402 N CP CP 1 105.10 502.08
403 N1 CP CP 1 105.10 502.08
404 N2 CP CP 1 105.10 502.08
405 Aprime N CP 1 125.80 502.08
406 A6 C1 C1 1 114.10 502.08
407 A6 C1 C2 1 114.10 502.08
408 A6 C1 C3 1 114.10 502.08
409 A6 C2 C1 1 114.10 502.08
410 A6 C2 C2 1 114.10 502.08
411 A6 C2 C3 1 114.10 502.08
412 A5 C1 C1 1 113.90 502.08
413 A5 C1 C2 1 113.90 502.08
414 A5 C1 C3 1 113.90 502.08
415 A5 C2 C1 1 113.90 502.08
416 A5 C2 C2 1 113.90 502.08
417 A5 C2 C3 1 113.90 502.08
418 A7 C1 C1 1 110.10 502.08
419 A7 C1 C2 1 110.10 502.08
420 A7 C1 C3 1 110.10 502.08
421 A7 C2 C1 1 110.10 502.08
422 A7 C2 C2 1 110.10 502.08
423 A7 C2 C3 1 110.10 502.08
424 Aprime C1 C1 1 110.10 502.08
425 Aprime C1 C2 1 110.10 502.08
426 Aprime C1 C3 1 110.10 502.08
427 Aprime C1 CP 1 111.90 502.08
428 Abis C1 CP 1 110.10 502.08
429 Aprime C2 C1 1 110.10 502.08
430 Aprime C2 C2 1 110.10 502.08
431 Aprime C2 C3 1 110.10 502.08
432 Abis C2 C1 1 110.10 502.08
433 Abis C2 C2 1 110.10 502.08
434 Abis C2 C3 1 110.10 502.08
435 S C2 C1 1 115.50 502.08
436 S C2 C2 1 115.50 502.08
437 S C2 C3 1 115.50 502.08
438 SH C2 C1 1 115.50 502.08
439 SH C2 C2 1 115.50 502.08
440 SH C2 C3 1 115.50 502.08
441 S C2 H 1 110.00 502.08
442 S C3 H 1 110.00 502.08
443 SH C2 H 1 110.00 502.08
444 C2 SH H 1 110.00 502.08
445 H A6 H 1 120.00 502.08
446 H A5 H 1 120.00 502.08
447 H A7 H 1 120.00 502.08
448 A6 A6 H 1 120.00 502.08
449 A6 A7 H 1 120.00 502.08
450 A5 A5 H 1 126.00 502.08
451 A5 A7 H 1 120.00 502.08
452 A7 A6 H 1 120.00 502.08
453 A7 A5 H 1 126.00 502.08
454 A7 A7 H 1 120.00 502.08
455 O A6 O 1 120.00 502.08
456 O Aprime O 1 120.00 502.08
457 OH Aprime O 1 120.00 502.08
458 O2 A6 O 1 120.00 502.08
459 OR A6 O 1 120.00 502.08
460 N A6 H 1 120.00 502.08
461 N A5 H 1 126.00 502.08
462 N A7 H 1 120.00 502.08
463 N1 A6 H 1 120.00 502.08
464 N1 A5 H 1 126.00 502.08
465 N1 A7 H 1 120.00 502.08
466 N2 A6 H 1 120.00 502.08
467 N2 A5 H 1 126.00 502.08
468 N2 A7 H 1 120.00 502.08
469 N Aprime O 1 123.50 1004.16
470 N1 Aprime O 1 123.50 1004.16
471 N2 Aprime O 1 123.50 1004.16
472 C1 Aprime O 1 121.00 502.08
473 C1 Aprime OH 1 121.00 502.08
474 C2 Aprime O 1 121.00 502.08
475 C2 Aprime OH 1 121.00 502.08
476 C3 Aprime O 1 121.00 502.08
477 C3 Aprime C3 1 121.00 502.08
478 C1 Aprime N 1 115.50 502.08
479 C1 Aprime N1 1 115.50 502.08
480 C1 Aprime N2 1 115.50 502.08
481 C2 Aprime N 1 115.50 502.08
482 C2 Aprime N1 1 115.50 502.08
483 C2 Aprime N2 1 115.50 502.08
484 C3 Aprime N 1 115.50 502.08
485 C3 Aprime N1 1 115.50 502.08
486 C3 Aprime N2 1 115.50 502.08
487 Obis Abis C1 1 117.70 502.08
488 Obis Abis C2 1 117.70 502.08
489 Obis Abis C3 1 117.70 502.08
490 Obis Abis Obis 1 124.60 1004.16
491 C2 A5 A5 1 126.00 502.08
492 C2 A5 L5 1 126.00 502.08
493 L5 A5 H 1 126.00 502.08
494 C2 A5 A7 1 126.00 502.08
495 A5 A5 N 1 108.00 1004.16
496 A5 A5 N1 1 108.00 1004.16
497 A5 A5 N2 1 108.00 1004.16
498 A5 A5 L5 1 108.00 1004.16
499 N1 A5 L5 1 108.00 1004.16
500 C2 A5 N1 1 126.00 502.08
501 A7 A5 A5 1 108.00 1004.16
502 M1 A6 M1 1 120.00 1004.16
503 M1 A6 M2 1 120.00 1004.16
504 M1 A6 M3 1 120.00 1004.16
505 M2 A6 M2 1 120.00 1004.16
506 M2 A6 M3 1 120.00 1004.16
507 M3 A6 M3 1 120.00 1004.16
508 A6 A6 C1 1 120.10 502.08
509 A6 A6 C2 1 120.10 502.08
510 A6 A6 C3 1 120.10 502.08
511 A6 A6 A6 1 120.00 1004.16
512 A6 A6 OH 1 118.40 502.08
513 A7 A6 A6 1 120.00 1004.16
514 A5 A7 A7 1 108.00 1004.16
515 A7 A7 A6 1 120.00 1004.16
516 A5 A7 A6 1 132.00 1004.16
517 N A7 A6 1 132.00 502.08
518 N1 A7 A6 1 132.00 502.08
519 N2 A7 A6 1 132.00 502.08
520 N1 A7 A7 1 108.00 1004.16
521 L5 A7 A6 1 132.00 502.08
522 L6 A7 A6 1 132.00 502.08
523 C2 S C2 1 99.10 502.08
524 C2 S C3 1 99.10 502.08
525 S S C2 1 104.30 502.08
526 HN M2 HN 1 120.00 502.08
527 HN M3 HN 1 109.50 502.08
528 C1 M1 HN 1 119.50 502.08
529 C1 M2 HN 1 119.50 502.08
530 C1 M3 HN 1 109.50 502.08
531 C2 M1 HN 1 119.50 502.08
532 C2 M2 HN 1 119.50 502.08
533 C2 M3 HN 1 109.50 502.08
534 C3 M1 HN 1 119.50 502.08
535 C3 M2 HN 1 119.50 502.08
536 C3 M3 HN 1 109.50 502.08
537 A6 M1 HN 1 119.60 502.08
538 A6 M2 HN 1 119.60 502.08
539 A6 M3 HN 1 119.60 502.08
540 A6 M1 C1 1 123.20 502.08
541 A6 M1 C2 1 123.20 502.08
542 A6 M1 C3 1 123.20 502.08
543 A6 M2 C1 1 123.20 502.08
544 A6 M2 C2 1 123.20 502.08
545 A6 M2 C3 1 123.20 502.08
546 A6 M3 C1 1 123.20 502.08
547 A6 M3 C2 1 123.20 502.08
548 A6 M3 C3 1 123.20 502.08
549 A5 L5 A5 1 108.00 1004.16
550 A6 N1 A6 1 120.00 502.08
551 OH C1 N 1 109.50 502.08
552 OH C1 N1 1 109.50 502.08
553 OH C1 N2 1 109.50 502.08
554 C3 A7 A6 1 108.86 502.08
555 C3 A7 A7 1 132.53 502.08
556 L5 A7 A7 1 108.00 502.08
557 A7 A7 L6 1 120.00 502.08
558 A5 L5 A7 1 108.00 502.08
559 A6 L5 A7 1 119.33 502.08
560 N1 A5 N1 1 108.00 1004.16
561 Y A6 H 1 120.00 502.08
562 Z C2 H 1 110.00 502.08
563 Z C3 H 1 110.00 502.08
564 Z A6 H 1 120.00 502.08
565 A6 N FE 1 120.00 502.08
566 A6 N1 FE 1 120.00 502.08
567 A6 N2 FE 1 120.00 502.08
568 A5 N FE 1 120.00 502.08
569 A5 N1 FE 1 120.00 502.08
570 A5 N2 FE 1 120.00 502.08
571 A7 N FE 1 120.00 502.08
572 A7 N1 FE 1 120.00 502.08
573 A7 N2 FE 1 120.00 502.08
574 Aprime N FE 1 120.00 502.08
575 Aprime N1 FE 1 120.00 502.08
576 Aprime N2 FE 1 120.00 502.08
577 Y R Y 1 105.40 1004.16
578 Y A6 Y 1 124.50 502.08
579 Y Aprime Y 1 124.50 502.08
580 Y W Y 1 105.40 502.08
581 FE W Y 1 127.30 502.08
582 R Y A6 1 125.50 1004.16
583 R Y Aprime 1 125.50 1004.16
584 W Y A6 1 125.20 1004.16
585 W Y Aprime 1 125.20 1004.16
586 Z Y A6 1 124.20 1004.16
587 Z Y Aprime 1 124.20 1004.16
588 Z Y R 1 109.50 1004.16
589 Z Y W 1 109.50 1004.16
590 Y Z C2 1 125.40 502.08
591 Y Z C3 1 125.40 502.08
592 Y Z A6 1 124.40 1004.16
593 Y Z Aprime 1 124.40 1004.16
594 Z Z C2 1 127.50 502.08
595 Z Z C3 1 127.50 502.08
596 Z Z A6 1 128.40 1004.16
597 Z Z Aprime 1 128.40 1004.16
598 Z Z Y 1 107.00 1004.16
599 Z C2 C1 1 109.50 502.08
600 Z C2 C2 1 109.50 502.08
601 Z C2 C3 1 109.50 502.08
602 Z A6 A6 1 120.00 1004.16
603 Z A6 A7 1 120.00 1004.16
604 W FE N 1 90.00 502.08
605 W FE N1 1 90.00 502.08
606 W FE N2 1 90.00 502.08
607 W FE W 1 180.00 502.08
608 OF FE N 1 180.00 502.08
609 OF FE N1 1 180.00 502.08
610 OF FE N2 1 180.00 502.08
611 OF FE W 1 90.00 502.08
612 OF OF FE 1 120.00 502.08
616 ; Encad proper dihedrals. Note that there is a difference pf
617 ; sign in the cosine definition between Gromacs and Encad. All angle values
618 ; here are thus offset 180 degrees.
620 C1 A6 A6 H 1 180.00 167.36 1
621 C2 A6 A6 H 1 180.00 167.36 1
622 C2 A5 A5 H 1 180.00 167.36 1
623 C2 A5 A7 H 1 180.00 167.36 1
624 C3 A6 A6 H 1 180.00 167.36 1
625 C3 A7 A6 H 1 180.00 167.36 1
626 C3 A7 A7 H 1 180.00 167.36 1
627 C2 A5 A7 A6 1 180.00 167.36 1
628 H A6 N C1 1 180.00 167.36 1
629 A6 A6 A6 H 1 0.00 167.36 1
630 L5 A7 A7 L5 1 0.00 167.36 1
631 L5 A7 A7 L6 1 0.00 167.36 1
632 L6 A7 A7 L6 1 0.00 167.36 1
633 N A7 A6 A6 1 0.00 167.36 1
634 N1 A7 A6 A6 1 0.00 167.36 1
635 N2 A7 A6 A6 1 0.00 167.36 1
636 N1 A7 A7 A6 1 0.00 167.36 1
637 A6 A7 L5 A5 1 180.00 83.68 2
638 A7 A7 N1 A5 1 180.00 167.36 1
639 Aprime N C1 Aprime 1 0.00 0.00 0 ; will be removed by grompp
640 Aprime N C2 Aprime 1 0.00 0.00 0 ; will be removed by grompp
641 Aprime N1 C1 Aprime 1 0.00 0.00 0 ; will be removed by grompp
642 Aprime N1 C2 Aprime 1 0.00 0.00 0 ; will be removed by grompp
643 Aprime N2 C1 Aprime 1 0.00 0.00 0 ; will be removed by grompp
644 Aprime N2 C2 Aprime 1 0.00 0.00 0 ; will be removed by grompp
645 HN N2 Aprime N2 1 180.00 41.84 2 ; not present in aanahn
646 C1 Aprime N C1 1 180.00 41.84 2
647 C1 Aprime N C2 1 180.00 41.84 2
648 C1 Aprime N C3 1 180.00 41.84 2
649 C1 Aprime N1 C1 1 180.00 41.84 2
650 C1 Aprime N1 C2 1 180.00 41.84 2
651 C1 Aprime N1 C3 1 180.00 41.84 2
652 C1 Aprime N2 C1 1 180.00 41.84 2
653 C1 Aprime N2 C2 1 180.00 41.84 2
654 C1 Aprime N2 C3 1 180.00 41.84 2
655 C2 Aprime N C1 1 180.00 41.84 2
656 C2 Aprime N C2 1 180.00 41.84 2
657 C2 Aprime N C3 1 180.00 41.84 2
658 C2 Aprime N1 C1 1 180.00 41.84 2
659 C2 Aprime N1 C2 1 180.00 41.84 2
660 C2 Aprime N1 C3 1 180.00 41.84 2
661 C2 Aprime N2 C1 1 180.00 41.84 2
662 C2 Aprime N2 C2 1 180.00 41.84 2
663 C2 Aprime N2 C3 1 180.00 41.84 2
664 C3 Aprime N C1 1 180.00 41.84 2
665 C3 Aprime N C2 1 180.00 41.84 2
666 C3 Aprime N C3 1 180.00 41.84 2
667 C3 Aprime N1 C1 1 180.00 41.84 2
668 C3 Aprime N1 C2 1 180.00 41.84 2
669 C3 Aprime N1 C3 1 180.00 41.84 2
670 C3 Aprime N2 C1 1 180.00 41.84 2
671 C3 Aprime N2 C2 1 180.00 41.84 2
672 C3 Aprime N2 C3 1 180.00 41.84 2
673 C1 Aprime N1 HN 1 180.00 41.84 2
674 C1 Aprime N2 HN 1 180.00 41.84 2
675 C2 Aprime N1 HN 1 180.00 41.84 2
676 C2 Aprime N2 HN 1 180.00 41.84 2
677 C3 Aprime N1 HN 1 180.00 41.84 2
678 C3 Aprime N2 HN 1 180.00 41.84 2
679 C1 A6 A6 A6 1 0.00 334.72 1
680 C2 A6 A6 A6 1 0.00 334.72 1
681 C3 A6 A6 A6 1 0.00 334.72 1
682 A6 A6 A6 A6 1 180.00 334.72 1
683 N C1 CP CP 1 180.00 41.84 1
684 N1 C1 CP CP 1 180.00 41.84 1
685 N2 C1 CP CP 1 180.00 41.84 1
686 C1 Aprime N CP 1 180.00 41.84 2
687 C2 Aprime N CP 1 180.00 41.84 2
688 C3 Aprime N CP 1 180.00 41.84 2
689 Aprime N CP CP 1 0.00 41.84 1
690 C1 A6 A6 X 1 180.00 41.84 2
691 C2 A6 A6 X 1 180.00 41.84 2
692 C2 A5 A5 X 1 180.00 41.84 2
693 C2 A5 A7 X 1 180.00 41.84 2
694 C3 A6 A6 X 1 180.00 41.84 2
695 C3 A7 A6 X 1 180.00 41.84 2
696 C3 A7 A7 X 1 180.00 41.84 2
697 X A5 N C1 1 0.00 167.36 1
698 X A5 N C2 1 0.00 167.36 1
699 X A5 N C3 1 0.00 167.36 1
700 X A5 N1 C1 1 0.00 167.36 1
701 X A5 N1 C2 1 0.00 167.36 1
702 X A5 N1 C3 1 0.00 167.36 1
703 X A5 N2 C1 1 0.00 167.36 1
704 X A5 N2 C2 1 0.00 167.36 1
705 X A5 N2 C3 1 0.00 167.36 1
706 C2 A5 N1 X 1 0.00 167.36 1
707 X A6 N C1 1 0.00 167.36 1
708 X A6 N C2 1 0.00 167.36 1
709 X A6 N C3 1 0.00 167.36 1
710 X A7 N C1 1 180.00 167.36 1
711 X A7 N C2 1 180.00 167.36 1
712 X A7 N C3 1 180.00 167.36 1
713 X A7 N1 C1 1 180.00 167.36 1
714 X A7 N1 C2 1 180.00 167.36 1
715 X A7 N1 C3 1 180.00 167.36 1
716 X A7 N2 C1 1 180.00 167.36 1
717 X A7 N2 C2 1 180.00 167.36 1
718 X A7 N2 C3 1 180.00 167.36 1
719 S S C2 X 1 0.00 0.00 0 ; will be removed by grompp
720 X A6 A6 X 1 180.00 167.36 1
721 X A6 A7 X 1 180.00 167.36 1
722 X A5 A5 X 1 180.00 167.36 1
723 X A5 A7 X 1 180.00 167.36 1
724 X A7 A7 X 1 180.00 167.36 1
725 X A5 N X 1 180.00 334.72 2
726 X A5 N1 X 1 180.00 334.72 2
727 X A5 N2 X 1 180.00 334.72 2
728 X A5 L5 X 1 180.00 41.84 2
729 X A6 N X 1 180.00 167.36 1
730 X A6 N1 X 1 180.00 167.36 1
731 X A6 N2 X 1 180.00 167.36 1
732 X A6 L5 X 1 180.00 167.36 1
733 X A6 L6 X 1 180.00 167.36 1
734 X A7 L5 X 1 180.00 167.36 1
735 X A7 L6 X 1 180.00 167.36 1
736 X P O2 X 1 0.00 8.368 3
737 X P OP X 1 0.00 8.368 3
738 X N C1 X 1 0.00 0.00 0 ; will be removed by grompp
739 X N C2 X 1 0.00 0.00 0 ; will be removed by grompp
740 X N C3 X 1 0.00 0.00 0 ; will be removed by grompp
741 X N CP X 1 0.00 0.00 0 ; will be removed by grompp
742 X N1 C1 X 1 0.00 0.00 0 ; will be removed by grompp
743 X N1 C2 X 1 0.00 0.00 0 ; will be removed by grompp
744 X N1 C3 X 1 0.00 0.00 0 ; will be removed by grompp
745 X N1 CP X 1 0.00 0.00 0 ; will be removed by grompp
746 X N2 C1 X 1 0.00 0.00 0 ; will be removed by grompp
747 X N2 C2 X 1 0.00 0.00 0 ; will be removed by grompp
748 X N2 C3 X 1 0.00 0.00 0 ; will be removed by grompp
749 X N2 CP X 1 0.00 0.00 0 ; will be removed by grompp
750 X C1 O X 1 0.00 2.5104 3
751 X C1 OH X 1 0.00 2.5104 3
752 X C2 OH X 1 0.00 2.5104 3
753 X C2 O2 X 1 0.00 2.5104 3
754 X C2 OR X 1 0.00 2.5104 3
755 X C3 OH X 1 0.00 2.5104 3
756 X C1 C1 X 1 0.00 5.8576 3
757 X C1 C2 X 1 0.00 5.8576 3
758 X C1 C3 X 1 0.00 5.8576 3
759 X C2 C2 X 1 0.00 5.8576 3
760 X C2 C3 X 1 0.00 5.8576 3
761 X C3 C3 X 1 0.00 5.8576 3
762 X C1 CP X 1 180.00 5.8576 3
763 X CP CP X 1 180.00 5.8576 3
764 X C1 Aprime X 1 0.00 0.00 0 ; will be removed by grompp
765 X C2 Aprime X 1 0.00 0.00 0 ; will be removed by grompp
766 X C3 Aprime X 1 0.00 0.00 0 ; will be removed by grompp
767 X CP Aprime X 1 0.00 0.00 0 ; will be removed by grompp
768 X C1 A6 X 1 0.00 0.4184 6
769 X C1 A5 X 1 0.00 0.4184 6
770 X C1 A7 X 1 0.00 0.4184 6
771 X C1 Abis X 1 0.00 0.4184 6
772 X C2 A6 X 1 0.00 0.4184 6
773 X C2 A5 X 1 0.00 0.4184 6
774 X C2 A7 X 1 0.00 0.4184 6
775 X C2 Abis X 1 0.00 0.4184 6
776 X C3 A6 X 1 0.00 0.4184 6
777 X C3 A5 X 1 0.00 0.4184 6
778 X C3 A7 X 1 0.00 0.4184 6
779 X C3 Abis X 1 0.00 0.4184 6
780 X C1 M3 X 1 0.00 5.8576 3
781 X C2 M3 X 1 0.00 5.8576 3
782 X C3 M3 X 1 0.00 5.8576 3
783 X A6 O2 X 1 0.00 2.5104 3
784 X Aprime OH X 1 0.00 2.5104 3
785 X A6 OH X 1 0.00 2.5104 3
786 X A6 M1 X 1 180.00 41.84 2
787 X A6 M2 X 1 180.00 41.84 2
788 X A6 M3 X 1 180.00 41.84 2
789 X S C2 X 1 0.00 4.184 3
790 X S C3 X 1 0.00 4.184 3
791 X SH C2 X 1 0.00 4.184 3
792 X S S X 1 0.00 25.104 2
793 X M1 C1 X 1 0.00 5.8576 3
794 X M1 C2 X 1 0.00 5.8576 3
795 X M1 C3 X 1 0.00 5.8576 3
796 X M2 C1 X 1 0.00 5.8576 3
797 X M2 C2 X 1 0.00 5.8576 3
798 X M2 C3 X 1 0.00 5.8576 3
799 X Y A6 X 1 180.00 41.84 2
800 X Y Aprime X 1 180.00 41.84 2
801 X Y R X 1 180.00 83.68 2
802 X Y W X 1 180.00 83.68 2
803 X Z C2 X 1 0.00 0.4184 6
804 X Z C3 X 1 0.00 0.4184 6
805 X Z A6 X 1 180.00 41.84 2
806 X Z Aprime X 1 180.00 41.84 2
807 X Z Y X 1 180.00 83.68 2
808 X Z Z X 1 180.00 83.68 2
809 X FE N X 1 0.00 0.00 0 ; will be removed by grompp
810 X FE N1 X 1 0.00 0.00 0 ; will be removed by grompp
811 X FE N2 X 1 0.00 0.00 0 ; will be removed by grompp
812 X FE W X 1 0.00 0.00 0 ; will be removed by grompp
813 X OF FE X 1 0.00 0.00 0 ; will be removed by grompp
817 ; Encad out-of-plane potentials are the same functional form as
818 ; Gromacs proper dihedrals (i.e. cosine, but with shifted sign).
819 ; Note that the atom order is different too; In Gromacs, the first atom
820 ; of an improper is the center one, while it is the 3rd in Encad.
822 ; Since they use the same type as proper dihedrals we use defines here
823 ; to avoid mistakes in ambiguous cases.
825 ; Note: the three parameters are repeated, to avoid having the free energy B state
826 ; picked up from the default proper dihedral parameter types
827 ; (grompp would give errors about non-matching multiplicity between A/B states)
830 #define improper_X_X_P_X 180.0 8.368 3 180.0 8.368 3
831 #define improper_X_X_M2_X 180.0 8.368 2 180.0 8.368 2
833 #define improper_X_X_N_X 180.0 8.368 2 180.0 8.368 2
834 #define improper_X_X_C_X 180.0 8.368 3 180.0 8.368 3
835 #define improper_X_X_A_X 180.0 8.368 2 180.0 8.368 2
836 #define improper_A_X_C1_X 60.0 75.312 1 60.0 75.312 1
837 #define improper_A_X_C1_H -60.0 75.312 1 -60.0 75.312 1
838 #define improper_X_X_C1_A 60.0 75.312 1 60.0 75.312 1
839 #define improper_C3_C2_C1_C3 60.0 75.312 1 60.0 75.312 1
840 #define improper_C_C1_C1_C3 60.0 75.312 1 60.0 75.312 1
841 #define improper_C3_C1_C1_OH -60.0 75.312 1 -60.0 75.312 1
842 #define improper_C1_C2_C1_C3 -60.0 75.312 1 -60.0 75.312 1
843 #define improper_N_A_C1_C -60.0 75.312 1 -60.0 75.312 1
844 #define improper_M_A_C1_C -60.0 75.312 1 -60.0 75.312 1
845 #define improper_X_X_M_X 180.0 8.368 2 180.0 8.368 2
846 #define improper_X_X_M3_X 180.0 8.368 3 180.0 8.368 3
848 #define improper_X_X_R_X 180.0 8.368 2 180.0 8.368 2
849 #define improper_X_X_W_X 180.0 8.368 2 180.0 8.368 2
850 #define improper_X_X_Y_X 180.0 8.368 2 180.0 8.368 2
851 #define improper_X_X_Z_X 180.0 8.368 2 180.0 8.368 2
852 #define improper_X_X_FE_X 180.0 0.000 4 180.0 0.000 4
853 #define improper_X_X_OF_X 180.0 8.368 2 180.0 8.368 2
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