Двата атома, образуващи химичната връзка са дадени с числа, показващи типа на атомите. Параметърът KS е даден в Kcal / (mole Ang2), а l0 - в Ang. Колоната BOND MOM дава параметризираните частични диполни моменти по съответната връзка в единици D (Дебай, 1D = 3.336 10-30 C.m)
Отправка към типа на атомите:
1
2 3
4 5
6 7
8 9 10
11
12 13 14
15 16 17
18 19 20
21
22 23 24
25 26 27
28 29 30
31
32 33 34
35 36 37
38 39 40
41
42 43 44
45 46 47
48 49 50
51
52 53 54
55 56 57
58 59 60
STRETCHING PARAMETERS
BOND KS L0 L1 BOND MOM SSLOPE TSLOPE
1
1- 1 4.400 1.523
.000 .000 .000
.000
2
1- 2 5.000 1.497
.000 .300 .000
.000
3
1- 3 4.400 1.509
.000 .300 .000
.000
4
1- 4 5.200 1.466
.000 .750 .000
.000
5
1- 5 4.600 1.113
.000 .000 .000
.000
6
1- 6 5.360 1.407
.000 .440 .000
.000
7
1- 8 5.100 1.440
.000 .040 .000
.000
8
1- 9 5.000 1.450
.000 .200 .000
.000
9
1-11 5.100 1.380
.000 1.820 .000
.000
10
1-12 3.230 1.783
.000 1.940 .000
.000
11
1-13 2.300 1.944
.000 1.790 .000
.000
12
1-14 2.200 2.139
.000 1.300 .000
.000
13
1-15 3.213 1.815
.000 .850 .000
.000
14
1-16 3.213 1.816
.000 1.200 .000
.000
15
1-17 3.213 1.810
.000 1.200 .000
.000
16
1-18 3.213 1.780
.000 1.200 .000
.000
17
1-19 2.970 1.880
.000 -.600 .000
.000
18
1-22 4.400 1.505
.000 .150 .000
.000
19
1-29 4.400 1.497
.000 .000 .000
.000
20
1-30 4.800 1.470
.000 2.000 .000
.000
21
1-36 4.600 1.108
.000 .000 .000
.000
22
1-37 4.000 1.470
.000 .600 .000
.000
23
1-48 4.200 1.523
.000 -2.000 .000
.000
24
1-41 5.000 1.480
.000 2.000 .000
.000
25
1-42 5.000 1.430
.000 -.300 .000
.000
26
2- 2 9.600 1.337
.000 .000 4.600
.176
27
2- 3 9.600 1.351
.000 .000 4.600
.166
28
2- 4 11.200 1.310
.000 .200 7.790
.156
29
2- 5 4.600 1.101
.000 -.200 .000
.000
30
2- 6 6.000 1.355
.000 .000 4.600
.200
31
2- 7 10.800 1.207
.000 .000 .000
.000
32
2- 8 5.100 1.330
.000 .000 .000
.000
33
2- 9 5.500 1.360
.000 .000 4.600
.130
34
2-11 5.750 1.350
.000 1.480 .000
.000
35
2-12 3.400 1.730
.000 1.580 .000
.000
36
2-13 2.300 1.880
.000 1.560 .000
.000
37
2-14 2.300 2.090
.000 1.400 .000
.000
38
2-15 4.000 1.765
.000 1.000 .000
.000
39
2-16 999.000 .000
.000 1.000 .000
.000
40
2-17 4.000 1.770
.000 1.000 .000
.000
41
2-18 4.000 1.770
.000 1.000 .000
.000
42
2-19 2.970 1.860
.000 -.650 .000
.000
43
2-29 9.600 1.337
.000 .000 4.600
.176
44
2-30 9.600 1.337
.000 .000 4.600
.176
45
2-37 10.300 1.270
.000 1.400 4.600
.200
46
2-48 9.600 1.337
.000 .000 4.600
.176
47
2-41 9.000 1.310
.000 2.000 4.600
.170
48
2-42 10.000 1.360
.000 -.300 4.600
.200
49
3- 3 9.600 1.380
.000 .000 4.600
.166
50
3- 4 10.000 1.310
.000 .000 4.600
.166
51
3- 5 4.600 1.113
.000 .000 .000
.000
52
3- 6 5.050 1.338
.000 .300 4.600
.200
53
3- 7 10.800 1.208
.000 2.300 4.600
.105
54
3- 8 4.600 1.460
.000 .000 .000
.000
55
3- 9 6.300 1.345
.000 -.500 4.600
.130
56
3-11 999.000 .000
.000 1.480 .000
.000
57
3-12 4.600 1.790
.000 1.580 .000
.000
58
3-13 999.000 .000
.000 1.560 .000
.000
59
3-14 999.000 .000
.000 1.400 .000
.000
60
3-15 4.600 1.765
.000 .000 .000
.000
61
3-16 999.000 .000
.000 .000 .000
.000
62
3-17 4.600 1.770
.000 .000 .000
.000
63
3-18 4.600 1.770
.000 .000 .000
.000
64
3-19 999.000 .000
.000 .000 .000
.000
65
3-29 4.600 1.460
.000 -.300 4.600
.166
66
3-41 4.600 1.400
.000 1.000 .000
.160
67
3-42 10.800 1.205
.000 -.300 4.600
.180
68
4- 4 15.600 1.200
.000 .000 8.600
.200
69
4- 5 5.900 1.060
.000 -.400 .000
.000
70
4- 6 6.500 1.300
.000 .000 4.600
.200
71
4- 8 999.000 .000
.000 .000 .000
.000
72
4- 9 6.000 1.330
.000 .000 4.600
.130
73
4-10 18.500 1.164
.000 2.550 4.600
.130
74
4-15 999.000 .000
.000 .000 .000
.000
75
4-16 999.000 .000
.000 .000 .000
.000
76
4-19 999.000 .000
.000 .000 .000
.000
77
4-29 7.800 1.400
.000 -.750 4.600
.125
78
4-30 10.800 1.400
.000 .000 4.600
.125
79
4-41 15.000 1.150
.000 1.000 .000
.000
80
4-42 7.800 1.300
.000 -.300 4.600
.200
81
5- 9 5.600 1.011
.000 1.310 .000
.000
82
5-15 3.800 1.345
.000 .900 .000
.000
83
5-16 3.800 1.346
.000 .000 .000
.000
84
5-17 3.800 1.346
.000 .000 .000
.000
85
5-18 3.800 1.346
.000 .000 .000
.000
86
5-19 2.720 1.485
.000 .000 .000
.000
87
5-22 4.600 1.086
.000 .000 .000
.000
88
5-29 4.600 1.100
.000 .000 .000
.000
89
5-30 4.400 1.100
.000 .000 .000
.000
90
5-37 5.600 1.010
.000 1.300 .000
.000
91
5-48 4.400 1.100
.000 .000 .000
.000
92
6- 6 7.810 1.470
.000 .000 4.600
.150
93
6- 8 7.810 1.470
.000 .000 .000
.000
94
6- 9 7.810 1.470
.000 .000 4.600
.150
95
6-19 4.500 1.630
.000 .000 .000
.000
96
6-20 4.500 .600
.000 .900 .000
.000
97
6-21 4.600 .942
.000 -1.115 .000
.000
98
6-24 7.200 .972
.000 -1.000 .000
.000
99
6-28 7.200 .972
.000 -1.000 4.600
.200
100
7- 9 9.130 1.220
.000 .000 4.600
.150
101
7-17 9.000 1.450
.000 -2.600 .000
.000
102
7-18 9.000 1.430
.000 -2.600 .000
.000
103
7-20 4.500 .600
.000 .300 .000
.000
104
8- 8 5.000 1.450
.000 .000 .000
.000
105
8- 9 5.000 1.400
.000 .000 .000
.000
106
8-20 4.500 .600
.000 .600 .000
.000
107
8-23 6.100 1.015
.000 -.760 .000
.000
108
9- 9 6.100 1.350
.000 .000 4.600
.150
109
9-20 4.500 .500
.000 .600 .000
.000
110
9-23 5.800 .960
.000 -1.100 .000
.000
111
22-22 4.400 1.501
.000 .000 .000
.000
112
2-22 4.400 1.470
.000 .000 .000
.000
113
3-22 4.400 1.455
.000 .150 .000
.000
114
6-22 5.360 1.430
.000 .000 .000
.000
115
15-15 3.100 2.024
.000 .000 .000
.000
116
15-20 4.500 .800
.000 .600 .000
.000
117
19-19 1.850 2.332
.000 .000 .000
.000
118
8-22 5.100 1.470
.000 .000 .000
.000
119
9-22 5.100 1.449
.000 .200 .000
.000
120
11-22 5.100 1.355
.000 1.480 .000
.000
121
12-22 3.230 1.740
.000 1.580 .000
.000
122
13-22 2.300 1.940
.000 1.560 .000
.000
123
14-22 2.200 2.140
.000 1.400 .000
.000
124
15-22 3.210 1.815
.000 1.000 .000
.000
125
16-22 3.210 1.815
.000 1.000 .000
.000
126
17-22 3.210 1.815
.000 1.000 .000
.000
127
18-22 3.210 1.815
.000 1.000 .000
.000
128
19-22 2.970 1.866
.000 -.650 .000
.000
129
6-30 9.000 1.210
.000 .000 4.600
.166
130
9-30 10.000 1.290
.000 .000 4.600
.130
131
23-37 5.600 1.011
.000 .000 .000
.000
132
23-41 5.600 .970
.000 2.000 .000
.000
133
1-49 4.400 1.520
.000 .000 .000
.000
134
5-49 4.600 1.100
.000 .000 .000
.000
135
6-49 5.360 1.410
.000 .000 .000
.000
136
8-49 5.100 1.450
.000 .000 .000
.000
137
9-49 5.000 1.450
.000 .000 .000
.000
138
11-49 5.100 1.380
.000 .000 .000
.000
139
12-49 3.230 1.780
.000 .000 .000
.000
140
13-49 2.300 1.940
.000 .000 .000
.000
141
14-49 2.200 2.140
.000 .000 .000
.000
142
15-49 3.210 1.815
.000 .000 .000
.000
143
16-49 3.210 1.815
.000 .000 .000
.000
144
17-49 3.210 1.815
.000 .000 .000
.000
145
18-49 3.210 1.815
.000 .000 .000
.000
146
19-49 2.970 1.870
.000 .000 .000
.000
147
22-49 4.400 1.500
.000 .000 .000
.000
148
29-49 7.000 1.400
.000 .000 .000
.000
149
30-49 4.400 1.500
.000 .000 .000
.000
150
48-49 4.400 1.500
.000 .000 .000
.000
151
36-49 4.600 1.095
.000 .000 .000
.000
152
1-50 4.400 1.520
.000 .000 .000
.000
153
5-50 4.600 1.100
.000 .000 .000
.000
154
6-50 5.360 1.410
.000 .000 .000
.000
155
8-50 5.100 1.450
.000 .000 .000
.000
156
9-50 5.000 1.450
.000 .000 .000
.000
157
11-50 5.100 1.380
.000 .000 .000
.000
158
12-50 3.230 1.780
.000 .000 .000
.000
159
13-50 2.300 1.410
.000 .000 .000
.000
160
14-50 2.200 2.140
.000 .000 .000
.000
161
15-50 3.210 1.815
.000 .000 .000
.000
162
16-50 3.210 1.815
.000 .000 .000
.000
163
17-50 3.210 1.815
.000 .000 .000
.000
164
18-50 3.210 1.815
.000 .000 .000
.000
165
19-50 2.970 1.870
.000 .000 .000
.000
166
22-50 4.400 1.500
.000 .000 .000
.000
167
29-50 7.000 1.400
.000 .000 .000
.000
168
30-50 4.400 1.500
.000 .000 .000
.000
169
48-50 4.400 1.500
.000 .000 .000
.000
170
36-50 4.600 1.095
.000 .000 .000
.000
171
5-25 3.330 1.437
.000 .500 .000
.000
172
1-25 2.910 1.860
.000 .830 .000
.000
173
2-25 2.910 1.828
.000 1.040 .000
.000
174
22-30 7.000 1.400
.000 .000 .000
.000
175
3-48 9.600 1.320
.000 .000 4.600
.166
176
4-48 8.000 1.360
.000 .000 4.600
.166
177
6-29 5.500 1.380
.000 .000 4.600
.200
178
8-29 5.100 1.430
.000 .000 .000
.000
179
2-36 4.600 1.096
.000 .000 .000
.000
180
3-36 4.600 1.108
.000 .000 .000
.000
181
4-36 5.900 1.085
.000 .000 .000
.000
182
7-37 10.800 1.140
.000 -1.000 4.600
.270
183
37-42 10.000 1.200
.000 -1.000 4.600
.150
184
37-37 10.000 1.254
.000 .000 4.600
.150
185
37-49 7.700 1.360
.000 .000 .000
.000
186
37-50 7.700 1.360
.000 .000 .000
.000
187
41-49 7.700 1.360
.000 .000 .000
.000
188
41-50 7.700 1.360
.000 .000 .000
.000
189
42-49 7.700 1.360
.000 .000 .000
.000
190
42-50 7.700 1.360
.000 .000 .000
.000
191
29-42 5.000 1.410
.000 .440 .010
.001
192
37-41 10.000 1.200
.000 -1.500 .000
.000
193
41-42 10.800 1.205
.000 2.000 4.600
.180
194
7-41 10.800 1.205
.000 -2.000 4.600
.180
195
6-25 4.000 1.600
.000 .000 .000
.000
196
22-37 5.000 1.400
.000 .350 .000
.000
197
22-41 5.000 1.480
.000 2.000 .000
.000
198
1-26 4.500 1.560
.000 .000 .000
.000
199
5-26 4.500 1.050
.000 .000 .000
.000
200
1-43 4.500 1.560
.000 .000 .000
.000
201
5-43 4.500 1.050
.000 .000 .000
.000
202
6-17 7.000 1.470
.000 -1.000 .000
.000
203
6-18 7.000 1.433
.000 -1.000 .000
.000
204
7-25 9.000 1.480
.000 .000 .000
.000
205
8-25 9.000 1.640
.000 .000 .000
.000
206
9-18 6.000 1.640
.000 .000 .000
.000
207
3-37 5.500 1.400
.000 1.800 4.600
.130
208
20-42 4.500 .600
.000 -1.500 .000
.000
209
20-37 4.500 .600
.000 -.600 .000
.000
210
22-29 4.600 1.480
.000 .000 .000
.000
211
10-20 4.500 .600
.000 .600 .000
.000
212
20-48 4.500 .600
.000 -1.500 .000
.000
213
20-25 4.500 .800
.000 .000 .000
.000
214
11-44 2.000 1.800
.000 .000 .000
.000
215
12-44 2.000 2.300
.000 .000 .000
.000
216
13-44 2.000 2.550
.000 .000 .000
.000
217
14-44 2.000 2.670
.000 .000 .000
.000
218
5-44 3.000 1.500
.000 .000 .000
.000
219
7-48 10.800 1.220
.000 -2.300 .000
.000
220
44-48 2.000 1.900
.000 .000 .000
.000
221
4-46 15.000 1.150
.000 .000 .000
.000
222
4-44 4.000 1.830
.000 .000 .000
.000
223
44-45 2.000 1.600
.000 .000 .000
.000
224
44-44 2.000 2.530
.000 .000 .000
.000
225
20-46 4.500 .400
.000 .000 .000
.000
226
3-44 2.000 2.000
.000 .000 .000
.000
227
1-44 2.000 2.100
.000 .000 .000
.000
228
2-44 2.000 1.990
.000 .000 .000
.000
229
30-44 2.000 1.780
.000 .000 .000
.000
230
6-44 2.000 1.800
.000 .000 .000
.000
231
7-44 2.000 1.600
.000 .000 .000
.000
232
9-44 2.000 1.910
.000 .000 .000
.000
233
41-44 2.000 1.810
.000 .000 .000
.000
234
37-44 2.000 1.870
.000 .000 .000
.000
235
42-44 2.000 1.800
.000 .000 .000
.000
236
44-46 2.000 1.700
.000 .000 .000
.000
237
46-48 10.500 1.210
.000 .000 .000
.000
238
6-37 7.800 1.440
.000 .000 .000
.000
239
1-51 5.000 1.480
.000 .000 .000
.000
240
2-51 5.000 1.400
.000 .000 .000
.000
241
3-51 5.000 1.400
.000 .000 .000
.000
242
4-51 5.000 1.350
.000 .000 .000
.000
243
5-51 4.600 1.090
.000 .000 .000
.000
244
6-51 5.300 1.380
.000 .000 .000
.000
245
8-51 5.100 1.420
.000 .000 .000
.000
246
9-51 5.000 1.420
.000 .000 .000
.000
247
11-51 5.000 1.350
.000 .000 .000
.000
248
12-51 3.200 1.740
.000 .000 .000
.000
249
13-51 2.300 1.900
.000 .000 .000
.000
250
14-51 2.200 2.100
.000 .000 .000
.000
251
15-51 3.200 1.780
.000 .000 .000
.000
252
19-51 2.970 1.830
.000 .000 .000
.000
253
22-51 4.400 1.470
.000 .000 .000
.000
254
1-52 5.000 1.500
.000 .000 .000
.000
255
2-52 5.000 1.430
.000 .000 .000
.000
256
3-52 5.000 1.430
.000 .000 .000
.000
257
4-52 5.000 1.380
.000 .000 .000
.000
258
5-52 4.600 1.100
.000 .000 .000
.000
259
6-52 5.300 1.410
.000 .000 .000
.000
260
8-52 5.100 1.450
.000 .000 .000
.000
261
9-52 5.000 1.450
.000 .000 .000
.000
262
11-52 5.000 1.380
.000 .000 .000
.000
263
12-52 3.200 1.770
.000 .000 .000
.000
264
13-52 2.300 1.940
.000 .000 .000
.000
265
14-52 2.200 2.140
.000 .000 .000
.000
266
15-52 3.200 1.810
.000 .000 .000
.000
267
19-52 2.970 1.870
.000 .000 .000
.000
268
22-52 4.400 1.500
.000 .000 .000
.000
269
1-53 5.300 1.410
.000 .000 .000
.000
270
2-53 5.300 1.380
.000 .000 .000
.000
271
3-53 5.300 1.350
.000 .000 .000
.000
272
4-53 5.300 1.300
.000 .000 .000
.000
273
6-53 5.000 1.470
.000 .000 .000
.000
274
8-53 5.000 1.470
.000 .000 .000
.000
275
9-53 5.000 1.470
.000 .000 .000
.000
276
18-53 7.000 1.430
.000 .000 .000
.000
277
20-53 4.500 .600
.000 -.900 .000
.000
278
21-53 4.600 .940
.000 1.150 .000
.000
279
22-53 5.360 1.370
.000 .000 .000
.000
280
2-49 5.000 1.430
.000 .000 .000
.000
281
3-49 5.000 1.430
.000 .000 .000
.000
282
4-49 5.000 1.380
.000 .000 .000
.000
283
2-50 5.000 1.430
.000 .000 .000
.000
284
3-50 5.000 1.430
.000 .000 .000
.000
285
4-50 5.000 1.380
.000 .000 .000
.000
286
17-20 5.000 .800
.000 .000 .000
.000
287
5-47 6.000 1.456
.000 .000 .000
.000
288
1-47 3.000 1.760
.000 .000 .000
.000
289
8-47 3.500 1.650
.000 .000 .000
.000
290
6-47 4.000 1.625
.000 .000 .000
.000
291
11-47 3.000 1.540
.000 .000 .000
.000
292
12-47 2.900 2.053
.000 .000 .000
.000
293
8-44 2.000 1.980
.000 .000 .000
.000
294
22-44 2.000 2.050
.000 .000 .000
.000
295
15-34 2.800 2.185
.000 .000 .000
.000
296
34-34 2.800 2.330
.000 .000 .000
.000
297
1-34 2.900 1.983
.000 .000 .000
.000
298
2-34 3.200 2.250
.000 .000 .000
.000
299
24-41 7.200 .970
.000 1.000 .000
.000
300
4- 7 14.000 1.160
.000 .500 .000
.000
301
4-37 14.000 1.200
.000 .000 .000
.000
302
1-46 5.000 1.390
.000 .000 .000
.000
303
10-44 4.500 1.650
.000 .000 .000
.000
304
40-40 7.500 1.400
.000 .000 .000
.000
305
25-44 2.000 2.280
.000 .000 .000
.000
306
15-44 2.000 2.300
.000 .000 .000
.000
307
16-44 2.000 2.100
.000 .000 .000
.000
308
16-20 4.500 .800
.000 .000 .000
.000
309
3-38 8.000 1.608
.000 .500 .000
.000
310
20-38 2.000 .800
.000 -.500 .000
.000
311
20-39 2.000 .800
.000 .000 .000
.000
312
10-10 20.000 1.095
.000 .000 .000
.000
313
7- 7 5.000 1.208
.000 .000 .000
.000
314
20-44 2.000 .800
.000 .000 .000
.000
315
8-18 6.000 1.640
.000 .000 .000
.000
316
2-47 2.900 1.740
.000 1.100 .000
.000
317
42-47 4.000 1.600
.000 .000 .000
.000
318
25-42 4.000 1.600
.000 .000 .000
.000
319
2-46 6.000 1.355
.000 .000 4.600
.200
320
17-38 3.100 1.895
.000 .000 .000
.000
321
44-49 2.000 1.830
.000 .000 .000
.000
CUBIC STRETCH CONSTANT
CSTR= -2.00
Трите атома, образуващи валентния ъгъл са дадени с числа, показващи типа на атомите. Параметърът KB е даден в Kcal/mole grad2, а w0 - в grad. "Равнсовесният" ъгъл е даден в трите колони TYPE-1, TYPE-2, TYPE-3, които са съответно за трите атома от първа колона, първите два атома от първа колона и водороден атом, и първия атом от първа колона и два водородни атома, около него.
Отправка към типа на атомите:
1
2 3
4 5
6 7
8 9 10
11
12 13 14
15 16 17
18 19 20
21
22 23 24
25 26 27
28 29 30
31
32 33 34
35 36 37
38 39 40
41
42 43 44
45 46 47
48 49 50
51
52 53 54
55 56 57
58 59 60
BENDING PARAMETERS, MMX (1986)
ANGLE KB TYPE-1 TYPE-2 TYPE-3
(-CR2-) (-CRH-) (-CH2-)
1
1- 1- 1 450 109.470
109.510 109.500
2
1- 1- 2 450 109.470
109.510 109.500
3
1- 1- 4 450 109.470
109.510 109.500
4
1- 1- 5 360 109.390
109.410 110.000
5
2- 1- 2 450 109.470
109.510 109.500
6 *
2- 1- 4 470 109.470
110.510 110.200
7
2- 1- 5 360 109.390
109.410 110.000
8 *
4- 1- 4 470 109.470
110.510 110.200
9
4- 1- 5 360 109.390
109.410 110.000
10
5- 1- 5 320 109.400
109.000 109.470
11
1- 2- 1 450 117.200
.000 .000
12
1- 2- 2 550 121.400
122.000 120.000
13 *
1- 2- 4 470 116.600
.000 .000
14
1- 2- 5 360 118.200
.000 .000
15
2- 2- 2 430 120.000
.000 .000
16
2- 2- 5 360 120.000
120.500 .000
17 *
4- 2- 5 300 119.500
.000 .000
18
5- 2- 5 320 119.000
.000 .000
19
1- 4- 4 150 180.000
.000 .000
20 *
2- 4- 4 160 180.000
.000 .000
21
4- 4- 5 120 180.000
.000 .000
22
1- 1- 3 450 107.800
109.900 110.000
23 *
2- 1- 3 470 109.470
110.510 110.200
24 *
3- 1- 3 470 109.470
110.510 110.200
25
3- 1- 5 370 107.900
108.800 109.470
26 *
1- 2- 3 380 120.000
.000 .000
27 *
2- 2- 3 600 117.600
.000 .000
28 *
3- 2- 5 240 120.000
.000 .000
29
1- 3- 1 400 116.600
.000 .000
30 *
1- 3- 2 400 115.000
.000 .000
31
1- 3- 5 370 116.400
.000 .000
32
1- 3- 7 460 122.500
.000 .000
33 *
2- 3- 2 600 115.000
.000 .000
34 *
2- 3- 5 400 112.000
.000 .000
35 *
2- 3- 7 500 124.500
.000 .000
36
5- 3- 7 370 120.300
.000 .000
37
1- 1- 6 700 107.500
107.700 107.400
38 *
2- 1- 6 700 109.500
.000 .000
39 *
3- 1- 6 700 109.500
.000 .000
40
5- 1- 6 540 106.700
106.700 106.700
41 *
1- 2- 6 500 120.000
.000 .000
42 *
2- 2- 6 700 124.300
.000 .000
43 *
5- 2- 6 540 116.400
.000 .000
44
6- 1- 6 560 108.500
.000 .000
45
1- 6- 1 770 106.800
.000 .000
46 *
1- 6- 2 770 111.000
.000 .000
47 *
1- 6- 6 620 104.000
.000 .000
48
1- 6-20 100 105.160
.000 .000
49
1- 6-21 350 106.900
.000 .000
50 *
2- 6-20 100 120.000
.000 .000
51 *
2- 6-28 350 108.000
.000 .000
52 *
6- 6-20 350 103.260
.000 .000
53 *
6- 6-21 350 92.500
.000 .000
54
20- 6-20 240 131.000
.000 .000
55
20- 6-21 240 101.010
.000 .000
56 *
20- 6-28 240 120.000
.000 .000
57 *
1- 3- 6 650 107.100
.000 .000
58 *
5- 3- 6 650 105.900
.000 .000
59 *
6- 3- 7 800 122.000
.000 .000
60 *
1- 6- 3 600 116.000
.000 .000
61 *
3- 6-20 200 120.000
.000 .000
62 *
3- 6-24 300 120.000
.000 .000
63 *
20- 6-24 240 120.000
.000 .000
64 *
1- 1- 8 570 109.470
108.800 109.500
65 *
2- 1- 8 045 110.740
.000 .000
66 *
3- 1- 8 045 110.740
.000 .000
67 *
5- 1- 8 500 108.800
.000 .000
68 *
8- 1- 8 045 110.740
.000 .000
69 *
1- 4-10 400 180.000
.000 .000
70 *
1- 8- 1 630 107.700
.000 .000
71 *
1- 8-20 500 109.200
.000 .000
72 *
1- 8-23 500 109.470
.000 .000
73 *
20- 8-20 587 106.820
.000 .000
74 *
20- 8-23 500 108.000
.000 .000
75 *
23- 8-23 500 104.500
.000 .000
76
1- 1-11 650 109.500
.000 .000
77
1- 1-12 560 108.200
.000 .000
78
1- 1-13 630 108.200
.000 .000
79 *
1- 1-14 490 108.900
.000 .000
80
2- 1-11 650 109.000
.000 .000
81 *
2- 1-12 560 109.500
.000 .000
82 *
3- 1-11 650 109.200
.000 .000
83 *
3- 1-12 560 109.800
.000 .000
84 *
3- 1-13 630 109.100
.000 .000
85 *
3- 1-14 490 108.900
.000 .000
86
5- 1-11 490 109.500
.000 .000
87
5- 1-12 530 106.900
.000 .000
88
5- 1-13 440 106.500
.000 .000
89 *
5- 1-14 540 106.400
.000 .000
90 *
11- 1-11 070 109.100
.000 .000
91 *
11- 1-12 075 110.400
.000 .000
92 *
11- 1-13 024 109.400
.000 .000
93 *
12- 1-12 080 111.700
.000 .000
94 *
12- 1-13 030 110.700
.000 .000
95 *
13- 1-13 980 109.700
.000 .000
96 *
6- 1-12 560 108.500
.000 .000
97 *
1- 1-15 550 109.000
107.000 106.500
98 *
2- 1-15 420 107.800
107.800 109.500
99 *
3- 1-15 420 107.800
.000 .000
100 *
5- 1-15 360 112.000
112.000 109.300
101 * 15-
1-15 420 116.200
.000 .000
102 *
1-15- 1 720 96.300
.000 .000
103 *
1-15- 5 480 96.000
.000 .000
104 *
1-15-15 168 102.900
.000 .000
105 *
5-15-15 400 91.200
.000 .000
106 *
1-15- 2 600 94.000
.000 .000
107 *
1-15- 3 450 94.000
.000 .000
108 *
2-15- 2 800 98.000
.000 .000
109 *
2-15- 3 200 98.000
.000 .000
110 *
1- 1-16 420 107.800
.000 .000
111 *
2- 1-16 420 107.800
.000 .000
112 *
3- 1-16 420 107.800
.000 .000
113 *
5- 1-16 300 108.200
.000 .000
114 *
1-16- 1 500 94.300
.000 .000
115 *
1-16- 5 400 94.000
.000 .000
116 *
2-15- 5 400 94.000
.000 .000
117 *
2-15- 9 200 105.000
.000 .000
118 *
2-15-15 500 102.000
.000 .000
119 *
3-15- 3 450 100.000
.000 .000
120 *
3-15- 9 450 110.000
.000 .000
121 *
3-15-15 450 102.900
.000 .000
122 *
9-15- 9 450 110.000
.000 .000
123 * 15-15-15
168 103.000
.000 .000
124 *
1-17- 1 450 93.000
.000 .000
125 *
1-17- 2 450 96.000
.000 .000
126 *
1-17- 3 450 96.000
.000 .000
127 *
1-18- 1 450 103.300
.000 .000
128 *
1-18- 2 450 112.600
.000 .000
129 *
1-18- 3 450 112.600
.000 .000
130 *
1-18- 6 450 109.000
.000 .000
131 *
1-18- 7 450 108.000
.000 .000
132 *
2-18- 6 450 109.000
.000 .000
133 *
2-18- 7 450 109.470
.000 .000
134 *
2-18- 9 450 107.100
.000 .000
135 *
3-18- 7 450 108.000
.000 .000
136 *
6-18- 6 450 117.000
.000 .000
137 *
6-18- 7 450 117.000
.000 .000
138 *
7-18- 7 450 117.000
.000 .000
139 *
7-18- 9 450 108.100
.000 .000
140 *
1- 1-19 400 108.800
.000 .000
141 *
2- 1-19 400 110.200
.000 .000
142 *
5- 1-19 320 109.500
109.500 110.000
143 * 19-
1-19 400 115.500
.000 .000
144 *
2- 2-19 400 122.500
120.500 .000
145 *
5- 2-19 240 118.400
.000 .000
146 *
1-19- 1 480 109.500
110.400 111.300
147 *
1-19- 2 400 110.200
.000 .000
148 *
1-19- 5 460 108.600
109.400 110.200
149 *
2-19- 5 240 108.500
.000 .000
150 *
5-19- 5 380 105.000
108.700 .000
151 *
1- 1-22 450 112.400
112.400 112.400
152 *
5- 1-22 360 109.410
109.410 109.410
153 * 22-
1-22 450 109.000
.000 112.000
154 *
1-22- 1 450 120.000
.000 .000
155 *
1-22- 5 360 123.500
.000 .000
156 *
1-22-22 600 118.200
118.200 .000
157 *
5-22- 5 320 120.600
.000 .000
158 *
5-22-22 360 124.500
119.700 .000
159 * 22-22-22
450 123.000 126.700
.000
160 *
5-22- 6 400 120.000
.000 .000
161 *
1-22- 6 600 112.000
.000 .000
162 * 20-
6-22 400 110.000
.000 .000
163 *
8- 2- 9 550 121.000
.000 .000
164 *
5- 2- 8 360 118.200
.000 .000
165 *
5- 2- 9 360 120.000
.000 .000
166 *
2- 8- 2 450 109.000
.000 .000
167 *
2- 8-23 360 120.000
.000 .000
168 *
2- 2- 8 550 121.400
.000 .000
169 *
2- 2- 9 430 120.000
.000 .000
170 *
2- 9- 2 430 120.000
.000 .000
171 *
1- 3- 9 400 116.600
.000 .000
172 *
7- 3- 8 250 122.900
.000 .000
173 *
1- 9- 1 630 120.000
.000 .000
174 * 23-
9-23 450 118.000
.000 .000
175 *
5- 3- 9 400 116.000
.000 .000
176 *
2- 2- 9 250 122.900
.000 .000
177 *
1- 2- 9 400 116.600
.000 .000
178 *
8- 1- 9 050 109.000
.000 .000
179 *
1- 9- 3 600 120.000
.000 .000
180 *
1- 9-23 600 120.000
.000 .000
181 *
7- 3- 9 450 122.000
.000 .000
182 *
5- 1- 9 500 109.000
.000 .000
183 *
1- 9- 2 600 120.000
.000 .000
184 *
2- 3- 6 500 113.000
.000 .000
185 *
2- 6- 2 500 105.000
.000 .000
186 *
1-15-20 350 105.160
.000 .000
187 * 20-15-20
240 131.000
.000 .000
188 *
1-19-19 750 110.000
.000 .000
189 *
5-19-19 378 111.000
.000 .000
190 * 19-19-19
350 111.300 110.800
110.000
191 * 11-22-11
450 112.200
.000 .000
192 *
2- 2-22 550 121.000
.000 .000
193 *
5- 2-22 360 118.200
.000 .000
194 *
2-22- 2 450 122.500
.000 .000
195 *
2-22- 5 360 123.500
.000 .000
196 *
2-22-22 600 118.200
.000 .000
197 *
7- 3-22 460 122.500
.000 .000
198 *
3-22- 5 360 123.500
123.500 123.500
199 * 22-
6-22 360 110.000
.000 .000
200 * 22-
8-22 360 110.000
.000 .000
201 *
5-25- 5 440 93.400
.000 .000
202 *
1-25- 5 490 95.000
.000 .000
203 *
5- 1-25 350 111.000
.000 .000
204 *
1-25- 1 580 95.800
.000 .000
205 *
1- 1-25 400 111.500
.000 .000
206 *
2-25- 2 480 93.200
.000 .000
207 *
1-25- 2 480 92.500
.000 .000
208 *
2- 2-25 380 120.000
.000 .000
209 *
1-29- 1 440 120.000
.000 .000
210 *
1-29- 5 360 120.000
.000 .000
211 *
5-29- 5 360 120.000
.000 .000
212 * 11-
1-15 750 112.000
.000 .000
213 * 14-
1-14 750 113.000
.000 .000
214 * 15-
1-17 720 113.700
.000 .000
215 * 17-
1-17 750 113.700
.000 .000
216 * 11-
2-11 450 109.100
.000 .000
217 *
5- 2-11 450 110.000
.000 .000
218 *
8- 3-17 750 112.000
.000 .000
219 *
1- 2-11 450 115.800
.000 .000
220 *
1- 2-12 450 114.000
.000 .000
221 *
2- 2-17 450 116.000
.000 .000
222 *
2- 3-17 450 109.500
.000 .000
223 *
1- 8-25 800 121.000
.000 .000
224 * 22-
8-25 800 121.000
.000 .000
225 *
1-25- 6 800 106.000
.000 .000
226 *
1-25- 7 800 112.300
.000 .000
227 *
1-25- 8 800 106.000
.000 .000
228 *
6-25- 7 800 111.000
.000 .000
229 *
6-25- 8 800 111.000
.000 .000
230 *
7-25- 8 800 113.500
.000 .000
231 *
1- 3-22 400 116.000
.000 .000
232 *
3-22-22 400 118.000
.000 .000
233 *
1-22- 2 400 115.000
.000 .000
234 *
4-46-20 400 180.000
.000 .000
235 *
7-48-44 400 150.000
.000 .000
236 * 20-48-44
400 60.000
.000 .000
237 * 44-
3-44 300 70.000
.000 .000
238 *
7- 3-44 300 145.000
.000 .000
239 * 44-45-44
000 180.000
.000 .000
240 * 44-12-44
200 85.000
.000 .000
241 *
7-41-44 100 180.000
.000 .000
242 * 37-41-44
100 180.000
.000 .000
243 * 41-41-44
100 180.000
.000 .000
244 * 15-
1-34 450 116.200
.000 .000
245 *
2-17- 2 450 99.700
.000 .000
246 *
2-17- 7 450 107.600
.000 .000
247 *
3- 2-17 450 125.400
.000 .000
248 *
3- 1-34 550 105.000
.000 .000
249 *
1- 1-34 750 104.500
.000 .000
250 *
5- 1-34 360 112.000
.000 .000
251 *
1-15-34 168 102.900
.000 .000
252 *
1-34-34 168 101.000
.000 .000
253 *
2-34-34 168 101.000
.000 .000
254 *
1-34- 1 850 96.500
.000 .000
255 *
1-34- 2 850 94.500
.000 .000
256 *
2-34- 2 850 103.200
.000 .000
257 * 15-34-15
720 108.500
.000 .000
258 *
2- 4- 2 300 180.000
.000 .000
259 *
2- 4- 7 300 180.000
.000 .000
260 * 19-
6-19 150 146.000
.000 .000
261 *
4- 4-36 120 180.000
.000 .000
262 * 20-46-44
100 105.000
.000 .000
263 * 18-
8-20 200 97.000
.000 .000
264 *
6- 3-38 800 123.600
.000 .000
265 *
1- 3-38 460 127.600
.000 .000
346 *
0-15-44 200 120.000
.000 .000
347 *
0-16-44 200 120.000
.000 .000
348 *
0-25-44 150 135.000
.000 .000
349 *
0-46-44 100 135.000
.000 .000
350 *
0-46- 0 400 109.000
.000 .000
351 *
7-48- 0 400 120.000
.000 .000
352 *
5- 2- 0 600 120.000
.000 .000
353 *
2- 9- 0 600 120.000
.000 .000
354 *
3- 9- 0 400 120.000
.000 .000
355 *
0- 1-30 450 109.500
.000 .000
356 *
2- 6- 0 300 120.000
.000 .000
357 *
3- 6- 0 300 120.000
.000 .000
358 *
0- 1-45 400 109.500
.000 .000
359 *
0- 1-29 400 109.500
.000 .000
360 *
0-26- 0 330 120.000
.000 .000
361 *
0- 4-46 250 180.000
.000 .000
362 *
0- 1-36 360 109.000
.000 .000
363 *
0- 2-36 360 119.000
.000 .000
364 *
0- 3-36 370 116.000
.000 .000
365 *
0-41- 7 300 120.000
.000 .000
366 *
0-41- 9 300 120.000
.000 .000
367 *
0-41-37 300 120.000
.000 .000
368 *
0-41-42 100 115.000
.000 .000
369 *
0- 3- 7 400 122.000
.000 .000
370 *
0- 1- 0 450 110.000
.000 .000
371 *
0- 2- 0 450 120.000
.000 .000
372 *
0- 3- 0 450 115.000
.000 .000
373 *
0- 6- 0 500 109.000
.000 .000
374 *
0- 7- 0 200 120.000
.000 .000
375 *
0- 8- 0 630 108.000
.000 .000
376 *
0- 9- 0 600 120.000
.000 .000
377 *
0-22- 0 450 120.000
.000 .000
378 *
0-17-20 200 115.000
.000 .000
379 *
0-19- 0 450 109.470
.000 .000
380 *
0-29- 0 440 120.000
.000 .000
381 *
0-30- 0 450 120.000
.000 .000
382 *
0-37- 0 450 120.000
.000 .000
383 *
0-48- 0 100 109.500
.000 .000
384 *
0-25-20 200 123.000
.000 .000
385 *
0-25- 0 400 93.000
.000 .000
386 *
0- 4- 0 150 180.000
.000 .000
387 *
0-41- 2 100 120.000
.000 .000
388 *
0-41- 4 450 109.000
.000 .000
389 *
0-41- 0 450 115.000
.000 .000
390 *
0-20-37 350 109.000
.000 .000
391 *
0-42-20 350 109.000
.000 .000
392 *
0-10-20 150 180.000
.000 .000
393 *
0-15-20 350 105.000
.000 .000
394 *
0-45- 0 000 180.000
.000 .000
395 *
0-44- 0 000 180.000
.000 .000
396 *
0-17- 0 450 107.000
.000 .000
397 *
0-47- 0 000 180.000
.000 .000
398 *
0-15- 0 200 109.000
.000 .000
399 *
0-18- 0 450 109.000
.000 .000
400 *
0-38- 0 200 120.000
.000 .000
Четирите атома, образуващи диедричния ъгъл са дадени с числа, показващи типа на атомите. Параметрите V1, V2 и V3 са в Kcal/mole.
Отправка към типа на атомите:
1
2 3
4 5
6 7
8 9 10
11
12 13 14
15 16 17
18 19 20
21
22 23 24
25 26 27
28 29 30
31
32 33 34
35 36 37
38 39 40
41
42 43 44
45 46 47
48 49 50
51
52 53 54
55 56 57
58 59 60
TORSIONAL PARAMETERS, MMX (1986)
THE PARAMETERS INDICATED WITH AN ASTERISK
ARE NOT FINAL. 0 ATOMS INDICATE GENERALIZED PARAMETERS.
ANGLE V1 V2 V3
1
1- 1- 1- 1 .200 .270
.093
2
1- 1- 1- 5 .000 .000
.267
3
5- 1- 1- 5 .000 .000
.237
4
1- 1- 1- 2 .170 .270
.093
5
2- 1- 1- 2 3.100 .270 .093
6
2- 1- 1- 5 .000 .000
.500
7
1- 1- 2- 1 .400 .030
.500
8
1- 1- 2- 2 -.440 .240 .060
9
1- 1- 2- 5 .000 .000
.010
10 * 2- 1-
2- 1 .000 .000 .300
11
2- 1- 2- 2 .100 .000
.500
12
2- 1- 2- 5 .000 .000
.600
13
5- 1- 2- 1 .000 .000
.540
14
5- 1- 2- 2 .000 .000 -.240
15
5- 1- 2- 5 .000 .000
.520
16
1- 2- 2- 1 -.100 15.000 .000
17
1- 2- 2- 2 -.270 15.000 .000
18
1- 2- 2- 5 .000 15.000 .000
19
2- 2- 2- 2 .000 15.000 1.000
20
2- 2- 2- 5 .000 15.000 .000
21
5- 2- 2- 5 .000 15.000 .000
22
1- 1- 1- 4 .200 -.260 .093
23 * 2- 1-
1- 4 .000 .000 .093
24 * 4- 1-
1- 4 .000 .000 .093
25
4- 1- 1- 5 .000 .000
.400
26 * 4- 1-
2- 1 .000 .000 .780
27 * 4- 1-
2- 2 .000 .000 .100
28 * 4- 1-
2- 5 .000 .000 .780
29
1- 1- 1- 3 .200 .200
.000
30 * 2- 1-
1- 3 .000 .000 .180
31 * 3- 1-
1- 3 .000 .000 .180
32
3- 1- 1- 5 .000 .000
.180
33 * 1- 1-
2- 3 .000 .000 .457
34 * 3- 1-
2- 1 .000 .000 .000
35 * 3- 1-
2- 2 .000 .000 .100
36 * 3- 1-
2- 5 .000 .000 .000
37 * 5- 1-
2- 3 .000 .000 .457
38
1- 1- 3- 1 1.900 -.400 .000
39 * 1- 1-
3- 2 .000 .000 -.110
40
1- 1- 3- 5 .350 .000
.250
41
1- 1- 3- 7 -.300 1.200 -.350
42 * 2- 1-
3- 1 .000 .000 .000
43 * 2- 1-
3- 5 .000 .000 .000
44 * 2- 1-
3- 7 .000 .000 -.350
45 * 3- 1-
3- 1 .000 .000 .000
46 * 3- 1-
3- 5 .000 .000 .000
47 * 3- 1-
3- 7 .000 .000 -.350
48
5- 1- 3- 1 .000 .000
.130
49 * 5- 1-
3- 2 .000 .000 -.250
50
5- 1- 3- 5 .180 .000
.275
51
5- 1- 3- 7 -.167 .000 -.100
52 * 1- 2-
2- 3 1.000 15.000 .000
53 * 2- 2-
2- 3 1.000 15.000 .000
54 * 3- 2-
2- 3 1.000 15.000 .000
55 * 3- 2-
2- 5 .000 15.000 .000
56 * 1- 2-
3- 1 .600 1.000 .000
57 * 1- 2-
3- 2 .000 1.000 .000
58 * 1- 2-
3- 5 1.500 1.000 .000
59 * 1- 2-
3- 7 .000 1.000 .000
60 * 2- 2-
3- 1 .350 1.000 .000
61 * 2- 2-
3- 2 .000 1.000 .000
62 * 2- 2-
3- 5 .000 1.000 .000
63 * 2- 2-
3- 7 .800 1.000 .800
64 * 5- 2-
3- 1 .000 1.000 .000
65 * 5- 2-
3- 2 .400 1.000 .000
66 * 5- 2-
3- 5 .000 1.000 .000
67 * 5- 2-
3- 7 .000 1.000 .000
68
1- 1- 1- 6 .100 .100
.180
69 * 2- 1-
1- 6 .000 .000 .180
70 * 3- 1-
1- 6 .000 .000 .180
71 * 4- 1-
1- 6 .000 -.400 .180
72
5- 1- 1- 6 .000 .000
.180
73
6- 1- 1- 6 .000 -.600 .300
74 * 1- 1-
2- 6 .000 .000 .000
75 * 2- 1-
2- 6 .000 .000 .000
76 * 5- 1-
2- 6 .000 .000 .540
77 * 6- 1-
2- 1 .000 .000 .000
78 * 6- 1-
2- 2 .000 .000 .000
79 * 6- 1-
2- 5 .000 .000 .000
80 * 6- 1-
3- 1 .000 .000 .000
81 * 6- 1-
3- 5 .000 .000 .000
82 * 6- 1-
3- 7 .000 .000 .000
83
1- 1- 6- 1 .400 .520
.467
84 * 1- 1-
6- 2 .000 .000 .400
85 * 1- 1-
6- 6 .000 .000 .403
86
1- 1- 6-20 .000 .000
.000
87
1- 1- 6-21 .800 .000
.090
88 * 2- 1-
6- 1 .000 .000 .403
89 * 2- 1-
6-20 .000 .000 .000
90 * 2- 1-
6-21 .000 .000 .090
91 * 3- 1-
6- 1 .000 .000 .403
92 * 3- 1-
6-20 .000 .000 .000
93 * 3- 1-
6-21 .000 .000 .090
94
5- 1- 6- 1 .000 .000
.530
95 * 5- 1-
6- 2 .000 .000 .530
96 * 5- 1-
6- 6 .000 .000 .403
97
5- 1- 6-20 .000 .000
.000
98
5- 1- 6-21 .000 .000
.200
99
6- 1- 6- 1 .500 -.420 .000
100 * 6- 1- 6- 6
.000 .000 .403
101
6- 1- 6-20 .000 1.000 .000
102
6- 1- 6-21 .000 .000 .000
103 * 1- 2- 2- 6
-1.200 16.250 .000
104 * 2- 2- 2- 6
.000 16.250 .000
105 * 5- 2- 2- 6
.000 16.250 .000
106 * 6- 2- 2- 6
-2.000 16.250 .000
107 * 1- 2- 6- 1
2.300 4.000 .000
108 * 1- 2- 6- 2
.000 .000 .000
109 * 1- 2- 6-20
.000 .000 .000
110 * 1- 2- 6-21
.000 .000 .000
111 * 2- 2- 6- 1
3.530 2.300 -3.500
112 * 2- 2- 6- 2
.000 1.300 .000
113 * 2- 2- 6-20
.000 .000 .000
114 * 2- 2- 6-21
-.700 2.700 .000
115 * 2- 2- 6-28
-.700 2.700 .000
116 * 5- 2- 6- 1
3.000 3.100 .000
117 * 5- 2- 6- 2
.000 .000 .000
118 * 5- 2- 6-20
.000 .000 .000
119 * 5- 2- 6-21
.300 .600 .600
120 * 5- 2- 6-28
.000 .000 .000
121 * 1- 6- 6- 1
.000 -2.400 .000
122 * 1- 6- 6-20
.000 .000 .000
123 * 1- 6- 6-21
.000 -2.400 .000
124 * 20- 6- 6-20
.000 .000 .000
125 * 20- 6- 6-21
.000 .000 .000
126 * 21- 6- 6-21
.000 -2.400 .000
127 * 1- 1- 3- 6
.800 -.600 -.270
128 * 2- 1- 3- 6
.000 .000 -.417
129 * 5- 1- 3- 6
.000 .000 -.016
130 * 1- 1- 6- 3
1.500 -1.000 .200
131 * 5- 1- 6- 3
.000 .000 .140
132 * 1- 3- 6- 1
.000 1.390 .000
133 * 1- 3- 6-20
.000 .000 .000
134 * 1- 3- 6-24
3.280 .500 .000
135 * 5- 3- 6- 1
.000 .880 .000
136 * 5- 3- 6-20
.000 .000 .000
137 * 5- 3- 6-24
-.770 .850 .000
138 * 7- 3- 6- 1
-1.660 8.980 .000
139 * 7- 3- 6-20
.000 .000 .000
140 * 7- 3- 6-24
.000 5.600 .000
141 * 1- 1- 1- 8
.100 .400 .500
142 * 2- 1- 1- 8
.000 .000 .180
143 * 3- 1- 1- 8
.000 .400 .500
144 * 5- 1- 1- 8
-.150 .000 .150
145 * 6- 1- 1- 8
.000 -.800 .530
146 * 8- 1- 1- 8
-.400 -1.100 1.200
147 * 8- 1- 2- 1
.000 .000 .000
148 * 8- 1- 2- 2
.000 .000 .000
149 * 8- 1- 2- 5
.000 .000 .000
150 * 8- 1- 3- 1
.000 .000 .000
151 * 8- 1- 3- 5
.000 .000 .000
152 * 8- 1- 3- 7
.000 .000 .000
153 * 1- 1- 8- 1
-.200 .730 .800
154 * 1- 1- 8-20
.200 -.220 .100
155 * 1- 1- 8-23
.000 .120 .100
156 * 2- 1- 8- 1
.000 .000 .000
157 * 2- 1- 8-20
.000 .000 .000
158 * 2- 1- 8-23
.000 .000 .000
159 * 3- 1- 8- 1
.000 .000 .000
160 * 3- 1- 8-20
.000 .000 .000
161 * 3- 1- 8-23
.000 .000 .000
162 * 5- 1- 8- 1
.000 .000 .520
163 * 5- 1- 8-20
.000 .000 .000
164 * 5- 1- 8-23
.000 .000 .250
165 * 8- 1- 8- 1
.000 .000 .350
166 * 8- 1- 8-20
.000 .000 .000
167 * 8- 1- 8-23
.000 .000 .000
168
1- 1- 1-11 .000 -.086 .930
169
1- 1- 1-12 .000 -.250 .550
170
1- 1- 1-13 .000 -.410 1.060
171 * 1- 1- 1-14
.000 -.500 .267
172
5- 1- 1-11 .000 .000
.351
173
5- 1- 1-12 .000 .000
.406
174
5- 1- 1-13 .000 .000
.385
175 * 5- 1- 1-14
.000 .000 .267
176 * 6- 1- 1-11
.000 -1.400 .180
177 * 6- 1- 1-12
.000 .200 .180
178 * 6- 1- 1-13
.000 .000 .000
179 * 6- 1- 1-14
.000 .000 .000
180 11- 1-
1-11 .190 -1.550 -.680
181 * 11- 1- 1-12
.000 .000 .253
182 * 11- 1- 1-13
.000 .000 .253
183 12- 1-
1-12 -.240 .620 .540
184 * 12- 1- 1-13
.000 .000 .267
185 13- 1-
1-13 .000 .000 .000
186 11- 1-
2- 2 1.243 1.445 -1.243
187 11- 1-
2- 5 .848 .000 .000
188 * 12- 1- 2- 2
.500 .300 -.500
189 * 12- 1- 2- 5
1.500 .000 .000
190 * 11- 1- 3- 1
.000 .000 .000
191 * 11- 1- 3- 7
.000 4.000 .000
192 * 12- 1- 3- 1
.000 .000 .000
193 * 12- 1- 3- 7
1.000 2.000 .000
194 * 13- 1- 3- 1
.000 .000 .000
195 * 13- 1- 3- 7
.000 .780 .000
196 * 14- 1- 3- 1
.000 .000 .000
197 * 14- 1- 3- 7
.000 .000 -.017
198 * 12- 1- 6- 1
.500 -.420 .000
199 * 12- 1- 6-20
.000 1.500 .000
200
1- 1- 1-15 .140 .000
.000
201 * 2- 1- 1-15
.000 .000 .483
202 * 3- 1- 1-15
.000 .000 .483
203
5- 1- 1-15 .000 .000
.330
204
6- 1- 1-15 -.800 .900 -.300
205 15- 1-
1-15 -.800 .900 -.300
206 * 15- 1- 2- 1
.000 .000 .000
207 * 15- 1- 2- 2
.000 .000 .100
208 * 15- 1- 2- 5
.000 .000 .100
209 * 15- 1- 3- 1
.000 .000 .000
210 * 15- 1- 3- 5
.000 .000 .000
211 * 15- 1- 3- 7
.000 .000 .000
212
1- 1-15- 1 -.620 .300 .250
213
1- 1-15- 5 .000 -.350 .367
214 * 1- 1-15-15
.000 .000 .267
215 * 2- 1-15- 1
.000 .000 .483
216 * 2- 1-15- 5
.000 .000 .267
217 * 2- 1-15-15
.000 .000 .483
218 * 3- 1-15- 1
.000 .000 .483
219 * 3- 1-15- 5
.000 .000 .267
220
5- 1-15- 1 .000 .000
.540
221
5- 1-15- 5 .000 .000
.320
222 * 5- 1-15-15
.000 .000 .267
223 15- 1-15-
1 .000 -.900 .300
224 * 15- 1-15-15
.000 .000 .267
225 * 1-15-15- 1
.000 -7.000 .467
226 * 5-15-15- 5
.000 -7.000 .000
227 * 1- 1- 1-16
.000 .000 .483
228 * 2- 1- 1-16
.000 .000 .483
229 * 3- 1- 1-16
.000 .000 .483
230 * 5- 1- 1-16
.000 .000 .483
231 * 16- 1- 2- 1
.000 .000 .000
232 * 16- 1- 2- 2
.000 .000 .000
233 * 16- 1- 2- 5
.000 .000 .000
234 * 16- 1- 3- 1
.000 .000 .000
235 * 16- 1- 3- 5
.000 .000 .000
236 * 16- 1- 3- 7
.000 .000 .000
237 * 1- 1-16- 1
.000 .000 .483
238 * 1- 1-16- 5
.000 .000 .267
239 * 2- 1-16- 1
.000 .000 .483
240 * 2- 1-16- 5
.000 .000 .267
241 * 3- 1-16- 1
.000 .000 .483
242 * 3- 1-16- 5
.000 .000 .267
243 * 5- 1-16- 1
.000 .000 .483
244 * 5- 1-16- 5
.000 .000 .267
245 * 1- 1- 1-17
.000 .000 .000
246 * 5- 1- 1-17
.000 .000 .000
247 * 15- 1- 1-17
.000 .000 .000
248 * 17- 1- 1-17
.000 .000 .000
249 * 17- 1-15- 1
.000 .000 .000
250 * 1- 1-17- 1
.000 .000 .000
251 * 1- 1-17- 7
.000 .000 .000
252 * 5- 1-17- 1
.000 .000 .000
253 * 5- 1-17- 7
.000 .000 .000
254 * 15- 1-17- 1
.000 .000 .000
255 * 15- 1-17- 7
.000 .000 .000
256 * 17- 1-17- 1
.000 .000 .000
257 * 17- 1-17- 7
.000 .000 .000
258
1- 1- 1-19 .000 .000
.500
259 * 2- 1- 1-19
.000 .000 .167
260
5- 1- 1-19 .000 .000
.100
261 * 19- 1- 1-19
.000 .000 .167
262 * 19- 1- 2- 2
.000 .000 .000
263 * 19- 1- 2- 5
.000 .000 .717
264
1- 1-19- 1 .000 .300
.167
265 * 1- 1-19- 2
.000 .000 .167
266
1- 1-19- 5 .000 .000
.270
267 * 2- 1-19- 1
.000 .000 .167
268 * 2- 1-19- 5
.000 .000 .167
269
5- 1-19- 1 .000 .000
.200
270 * 5- 1-19- 2
.000 .000 .167
271
5- 1-19- 5 .000 .000
.167
272 * 19- 1-19- 5
.000 .000 .167
273 * 1- 2- 2-19
.000 15.000 .000
274
5- 2- 2-19 .000 15.000 .000
275 * 2- 2-19- 1
-.440 -.240 .060
276
2- 2-19- 5 .000 .000
.000
277 * 5- 2-19- 1
.000 .000 .717
278
5- 2-19- 5 .000 .000
.500
279
1- 1- 1-22 .200 -.200 .600
280
5- 1- 1-22 .000 .000
.167
281 * 1- 1-22- 1
.000 .000 .000
282
1- 1-22- 5 .000 .000
.267
283
1- 1-22-22 .300 .000
.450
284 * 22- 1- 1-22
.200 .270 .093
285 * 5- 1-22- 1
.000 .000 .690
286
5- 1-22- 5 .000 .000
.690
287
5- 1-22-22 .000 .000
.120
288 22- 1-22-
5 .000 .000 .120
289 22- 1-22-22
.400 .000 4.500
290
1-22-22- 1 .200 .270
.093
291
1-22-22- 5 .000 .000
.120
292
1-22-22-22 .200 .270
.093
293
5-22-22- 5 .000 .000
.137
294
5-22-22-22 .000 .000
.167
295 22-22-22-22
.200 .270 .093
296 * 2- 1- 1-22
.170 .270 .093
297 * 1-22-22- 6
.200 .270 .093
298 * 5- 1-22- 6
.000 .000 .120
299 * 5-22-22- 6
.000 .270 .170
300 * 22- 6-22- 1
.200 .000 .093
301 * 22- 6-22- 5
.000 .000 .170
302 * 20- 6-22-22
.000 .000 .000
303 * 20- 6-22- 1
.000 .000 .000
304 * 20- 6-22- 5
.000 .000 .000
305 * 1- 1-22- 6
.200 .270 1.530
306 * 3- 1- 1- 6
.000 .000 .000
307 * 2- 2- 8- 2
.000 .000 .000
308 * 5- 2- 8- 2
.000 .000 .000
309 * 2- 2- 9- 2
1.000 2.300 .000
310 * 5- 2- 9- 2
.000 2.300 .000
311 * 8- 2- 9- 2
.000 2.300 .000
312 * 8- 2- 2- 9
.000 15.000 .000
313 * 5- 2- 2- 8
.000 15.000 .000
314 * 9- 2- 8- 2
.100 .000 .500
315 * 2- 2- 8-23
.000 .000 .520
316 * 9- 2- 8-23
.000 .000 .520
317 * 5- 2- 2- 9
.000 15.000 -1.060
318 * 5- 2- 8-23
.000 .000 .520
319 * 2- 2- 2- 9
1.000 15.000 .000
320 * 8- 1- 1- 3
.000 .000 .460
321 * 9- 1- 3- 6
.000 .000 -.500
322 * 6- 1- 3- 9
.000 .000 -.500
323 * 5- 1- 1- 9
.000 .000 .500
324 * 9- 1- 1-15
.000 .000 .480
325 * 9- 1- 3- 7
.000 .000 -.350
326 * 1- 1- 3- 9
.000 .000 -.460
327 * 2- 1- 3- 9
.000 .000 .350
328 * 5- 1- 3- 9
.000 .000 -.250
329 * 8- 1- 3- 9
-.440 .240 .060
330 * 8- 1- 3- 6
-.440 .240 .060
331 * 9- 1- 3- 9
.000 .000 .350
332 * 1- 1- 9- 3
.000 .000 -.460
333 * 2- 1- 9-23
.000 .000 .400
334 * 3- 1- 9-23
.000 .000 -.400
335 * 5- 1- 9-23
.000 .000 .520
336 * 1- 2- 2- 9
-1.200 16.250 .000
337 * 1- 1- 9- 2
.000 .000 -.460
338 * 9- 1- 2- 9
.000 .000 .350
339 * 1- 1- 2- 9
.000 .000 -.460
340 * 5- 1- 2- 9
.000 .000 -.250
341 * 9- 1- 2- 2
.000 .000 -.350
342 * 3- 1- 9- 2
.000 .000 .400
343 * 3- 1- 3- 9
.000 .000 -.420
344 * 9- 1- 9-23
.000 .000 .000
345 * 9- 1- 2- 5
.000 .000 .000
346 * 9- 1- 9- 1
.000 .000 .300
347 * 7- 3- 9- 1
.000 4.500 .000
348 * 7- 3- 9-23
.000 4.500 .000
349 * 2- 2- 2-22
-.270 15.000 .000
350 * 5- 2- 2-22
.000 15.000 .000
351 * 2- 2-22- 2
.100 .000 .500
352 * 2- 2-22- 5
-.300 1.600 -.500
353 * 5- 2-22- 2
.000 .000 .600
354 * 5- 2-22- 5
.000 .000 .520
355 * 2- 2-22-22
-.440 .240 .060
356 * 5- 2-22-22
.000 .000 .010
357 * 2-22-22- 2
.200 .270 .093
358 * 2-22-22- 5
.000 .000 .120
359 * 2-22-22-22
.170 .270 .093
360 * 7- 3-22- 5
-.167 .000 -.100
361 * 1-22-22- 3
.200 .200 .000
362 * 3-22-22- 5
.000 .000 .120
363 * 3-22-22-22
.200 .200 .000
364 * 22- 3-22- 5
.000 .000 .130
365 * 7- 3-22-22
-.300 1.200 -.350
366 * 2- 1- 6- 3
1.500 -1.000 .200
367 * 2- 3- 6- 1
.000 1.390 .000
368 * 2- 2- 3- 6
1.200 1.250 -.800
369 * 5- 2- 3- 6
.000 1.000 .000
370 * 1- 2- 3- 6
.000 1.000 .000
371 * 2- 3- 6-20
.000 .000 .000
372 * 3- 1- 6- 3
-2.000 1.200 -.670
373 * 6- 1- 3- 2
.000 .000 .000
374 * 3- 1- 6- 2
.000 .000 .400
375 * 6- 1- 3- 6
.000 -.600 .300
376 * 2- 1- 2- 3
.000 .000 .400
377 * 2- 1- 6- 2
.000 .000 .400
378 * 5- 1-25- 5
.000 .000 .430
379 * 5- 1-25- 1
.050 .000 .420
380 * 5- 1- 1-25
.000 .000 .330
381 * 1- 1-25- 5
-.530 -.400 .600
382 * 1- 1-25- 1
-.150 .000 .500
383 * 1- 1- 1-25
.000 .000 .400
384 * 2- 2- 2-25
.000 16.250 .000
385 * 2- 2-25- 2
.000 .000 .330
386 * 5- 2- 2-25
.000 16.250 .000
387 * 5- 1-25- 2
.050 .000 .200
388 * 2- 2-25- 1
.000 .000 .400
389 * 1- 1-25- 2
-.050 -.100 .300
390 * 1- 1- 1-36
.000 .000 .267
391 * 5- 1- 1-36
.000 .000 .237
392 * 36- 1- 1-36
.000 .000 .237
393 * 2- 1- 1-36
.000 .000 .500
394 * 36- 1- 2- 2
.000 .000 -.240
395 * 5- 1-29- 5
.000 .000 .250
396 * 1- 1-29- 5
.000 .200 .200
397 * 1- 1-29- 1
.400 .030 .500
398 * 5- 1- 1-29
.000 .000 .100
399 * 5- 1-29- 1
.000 .000 .340
400 * 1- 1- 1-29
.170 .270 .093
401 * 2- 1-29- 5
.000 .200 .200
402 * 2- 1-29- 1
.400 .300 .500
403 * 2- 2- 2-37
1.000 15.000 .000
404 * 2- 2- 2- 9
1.000 15.000 .000
405 * 2- 2- 6- 3
1.000 2.000 .000
406 * 30- 1- 2- 2
.000 -3.000 .000
407 * 6- 2-37- 2
1.000 5.000 .000
408 * 37- 2- 9- 2
1.000 5.000 .000
409 * 2- 2- 2-37
1.000 5.000 .000
410 * 6- 2- 9- 2
1.000 5.000 .000
411 * 5- 1-30- 5
.000 .000 .250
412 * 1- 1-30- 5
.000 .200 .200
413 * 1- 1-30- 1
.400 .030 .500
414 * 5- 1- 1-30
.000 .000 .100
415 * 5- 1-30- 1
.000 .000 .340
416 * 1- 1- 1-30
.170 .270 .093
417 * 2- 1-30- 5
.000 .200 .200
418 * 2- 1-30- 1
.400 .300 .500
419 * 1- 3- 9-23
2.000 4.500 .000
420 * 5- 3- 9-23
1.000 4.500 .000
421 * 2- 3-15- 9
-.600 .600 -.400
422 * 3- 3-15- 9
-.600 .600 -.400
423 * 1- 9- 9- 1
-6.600 14.000 .000
424 * 3- 1- 1-22
.200 .200 .000
425 * 1- 1- 3-22
.400 .030 .500
426 * 1- 3-22- 5
.000 .000 .267
427 * 2-22-22- 3
.000 .000 .500
428 * 2- 2-37- 2
1.000 12.500 .000
429 * 20-37-37-20
4.000 15.000 .000
430 * 11- 1- 6-20
.000 1.000 .000
431 * 15- 1- 6-20
.000 1.000 .000
432 * 6- 1- 8-20
.000 1.000 .000
433 * 11- 1- 8-20
.000 1.000 .000
434 * 2- 2- 9- 2
.000 2.500 .000
435 * 20- 7-17-20
.000 -5.000 .000
436 * 15- 1-34- 2
.000 .000 .500
437 * 34- 1-15- 1
.000 -.900 .300
438 * 34- 1- 3- 1
.000 .000 .000
439 * 1- 1- 1-34
.140 .000 .000
440 * 5- 1- 1-34
.000 .000 .330
441 * 1-15-34-15
.000 -7.000 .470
442 * 2- 1-15-34
.000 .000 .480
443 * 6- 1-15- 1
.250 -.240 .150
444 * 2- 2-34- 2
-.600 .600 -.400
445 * 5- 2-34- 2
.000 .600 .000
446 * 1- 1-34- 1
-.620 .300 .250
447 * 5- 1-34- 1
.000 .000 .540
448 * 1-34-34- 1
.000 -7.000 .467
449 * 2- 2-34-34
-.600 .600 -.400
450 * 1-34-34- 2
.000 -7.600 1.400
451 * 34- 2-34- 2
.000 .600 -.400
452 * 34- 1- 3- 2
.000 .000 -.300
453 * 3- 1-34- 1
.000 .000 .800
454 * 34- 1- 3- 7
.000 .000 -1.500
455 * 3- 1-34- 2
.000 .000 .800
456 * 5- 2-34-34
-.600 .600 -.400
457 * 2- 2-34- 1
-1.800 1.000 -.700
458 * 5- 2-34- 1
.000 1.000 .000
459 * 34- 1- 1-34
.000 .000 1.450
460 * 34- 1- 2- 2
.000 .000 .000
461 * 2- 1-34- 1
.000 .000 .483
462 * 34- 1- 2- 5
.000 .000 .100
463 * 2- 2-46- 2
.000 .000 1.300
464 * 38- 3- 6- 1
-1.660 8.980 .000
465 * 38- 3- 6-20
.000 .000 .000
466 * 5- 1- 3-38
-.167 .000 -.100
467 * 1- 1- 3-38
-.300 1.200 -.350
520 * 0- 3-38-20
.000 9.000 .000
521 * 0-15-15-20
.000 .000 .000
522 * 0- 1- 1-25
.000 .000 .400
523 * 0- 8-18- 0
.000 .000 2.000
524 * 0- 1- 3-22
.000 .000 .500
525 * 0- 1-22- 2
.000 .000 .500
526 * 0- 3-22-22
.000 .000 .500
527 * 0- 2-22- 1
.000 .000 .500
528 * 1- 6-19- 0
.000 .000 .250
529 * 0- 1-19- 0
.000 .000 .200
530 * 0-19-19- 0
.000 .000 .300
531 * 0-37-37-20
-.500 15.000 .000
532 * 0- 3- 9- 0
.000 4.500 .000
533 * 0- 1- 9- 0
.000 .000 .460
534 * 0- 1- 1- 9
.000 .000 .300
535 * 0- 1- 1- 0
.000 .000 .350
536 * 2- 2- 9- 0
.000 2.300 .000
537 * 0- 2- 9- 3
.000 2.300 .000
538 * 9- 2- 9- 0
.000 3.500 .000
539 * 0-37-37- 0
.500 15.000 .000
540 * 0- 2- 2- 4
.000 15.000 .000
541 * 0- 7-23- 0
.000 .000 .000
542 * 0- 3- 6-20
.000 .000 .000
543 * 0- 2- 2-15
.000 15.000 2.000
544 * 1- 2-15- 0
.000 .800 .000
545 * 0- 1- 3- 0
.000 .000 -.300
546 * 0- 2-15- 0
-.600 .600 -.400
547 * 0- 2-17- 0
.000 .600 .000
548 * 0- 2-18- 0
-.600 .600 -.400
549 * 0- 3- 3- 0
.000 3.000 .000
550 * 0- 9- 9- 0
.000 14.000 .000
551 * 0- 9-15- 0
.000 4.000 .000
552 * 0-15-15- 0
.000 -7.600 1.700
553 * 0- 2-29- 0
.000 3.150 .000
554 * 0- 3-29- 0
.000 2.000 .000
555 * 1-22-30- 0
.000 6.000 .000
556 * 0- 2- 9- 0
.000 2.000 .000
557 * 7- 3- 6- 0
.000 9.000 .000
558 * 0- 3- 6- 0
.000 1.400 .000
559 * 0- 3- 7- 0
.000 20.000 .000
560 * 5-22-30- 0
.000 6.000 .000
561 * 2-22-30- 0
.000 6.000 .000
562 * 0- 1- 6- 0
.000 .000 .500
563 * 0- 2- 3- 0
.000 1.200 .000
564 * 0- 2- 6- 0
.000 1.500 .000
565 * 0- 1- 8- 0
.000 .000 3.500
566 * 0- 9- 9- 0
.000 14.000 .000
567 * 0- 4- 4- 0
.000 .000 .000
568 * 0- 2- 2- 0
.000 15.000 .000
569 * 0-22-22- 0
.200 .200 .000
570 * 0- 3-48- 0
.000 15.000 .000
571 * 0- 2-37- 0
.000 18.000 .000
572 * 0- 2-29- 0
.000 15.000 .000
573 * 0- 2-30- 0
.000 15.000 .000
574 * 0- 2-48- 0
.000 15.000 .000
575 * 0- 1- 2- 0
.400 .030 .500
576 * 0- 6-30- 0
.000 15.000 .000
577 * 0- 9-30- 0
.000 15.000 .000
578 * 0- 2-41- 0
.000 15.000 .000
579 * 0- 6-37- 0
.000 15.000 .000
580 * 0-41-48- 0
.000 15.000 .000
581 * 0- 8- 8- 0
.000 .000 1.000
582 * 0- 9-18- 0
.000 .000 2.000
583 * 0- 1- 1-34
.000 .000 .000
584 * 0- 1-15-34
.000 .000 .270
585 * 0- 1-34-34
.000 .000 .267
586 * 0- 1-34- 2
.000 .000 .500
587 * 0- 2- 2-34
.000 16.250 2.000
588 * 0- 6-29- 0
.000 3.000 .000
589 * 0- 7-41- 0
.000 20.000 .000
590 * 0- 3-42- 0
.000 20.000 .000
591 * 0-41-42- 0
.000 20.000 .000
4-MEMBERED RING
1
1- 1- 1- 1 .200 .270 1.533
2
1- 1- 1- 2 .000 .000 1.900
3 * 1- 1-
1- 3 .200 .270 1.533
4
1- 1- 1- 6 .130 .000 1.500
5 * 1- 1-
1- 8 .100 .400 2.500
6 * 1- 1-
8- 1 -.200 .730 2.500
7
1- 1- 1-15 .000 -.100 1.100
8 * 2- 1-
1- 2 .200 .270 1.530
9 * 3- 1-
1- 6 .100 .000 1.500
10 22-
1- 1-22 .200 .270 1.533
11 * 1- 1-
2- 1 .000 .030 .900
12
1- 1- 2- 2 -.700 .240 .060
13 * 2- 1-
2- 1 .000 .000 .300
14 * 2- 1-
2- 2 .000 .000 .600
15 * 1- 1-
3- 1 .550 -.180 .400
16 * 1- 1-
3- 6 .100 .000 1.500
17
1- 1- 6- 1 .130 .000 1.500
18 * 1- 1-
6- 3 .100 .000 1.500
19
1- 1-15- 1 .000 -.100 1.100
20 * 1- 1-
1-19 .000 .000 1.600
21 * 1- 1-19-
1 .000 .000 1.600
22
1- 1-22-22 .200 .270 1.533
23 * 1- 2-
2- 1 -.100 15.000 .000
24 * 2- 2-
2- 2 -.930 15.000 .000
25 * 1- 3-
6- 1 -2.500 1.390 .000
26
1-22-22- 1 .200 .270 1.533
27 * 1-22-22-22
.200 .270 1.533
28 22-22-22-22
.600 .000 4.800
29 * 0- 0-
0- 0 .000 .000 .000
30 * 0- 0-
0- 0 .000 .000 .000
31 * 0- 0-
0- 0 .000 .000 .000
32 * 0- 0-
0- 0 .000 .000 .000
33 * 0- 0-
0- 0 .000 .000 .000
34 * 0- 0-
0- 0 .000 .000 .000
35 * 0- 0-
0- 0 .000 .000 .000
36 * 0- 0-
0- 0 .000 .000 .000
37 * 0- 0-
0- 0 .000 .000 .000
38 * 0- 0-
0- 0 .000 .000 .000
39 * 0- 0-
0- 0 .000 .000 .000
40 * 0- 2-
0- 0 .000 .000 .000
41 * 0- 3-
0- 0 .000 .000 .000
42 * 0- 4-
0- 0 .000 .000 .000
43 * 0- 6-
0- 0 .000 .000 .000
44 * 0- 8-
0- 0 .000 .000 .000
45 * 0- 9-
0- 0 .000 .000 .000
46 * 0- 0-22-
0 .000 .000 .000
47 * 0- 1-29-
0 .000 .300 1.500
48 * 0- 1-
0- 0 .000 .300 1.500
49 * 0- 2-29-
0 .000 3.150 .000
50 * 0- 3-29-
0 .000 2.000 .000
За отделните атоми са дадени параметрите еластичност ei (в Kcal/mole) - колоната EPS, и Ван-дер-Валсовия радиус ri (в Е) - колоната R*.
Отправка към типа на атомите:
1
2 3
4 5
6 7
8 9 10
11
12 13 14
15 16 17
18 19 20
21
22 23 24
25 26 27
28 29 30
31
32 33 34
35 36 37
38 39 40
41
42 43 44
45 46 47
48 49 50
51
52 53 54
55 56 57
58 59 60
VAN DER WAALS PARAMETERS
ATOM TYPE R* EPS LPD IHTYP HDON
1 CSP3
1.900 .044 0
0 0
2 CSP2 ALKENE
1.940 .044 110
0 0
3 CSP2 CARBONYL
1.940 .044 0
0 0
4 CSP ACETYLENE
1.940 .044 110
0 0
5 HYDROGEN
1.500 .047 0
20 0
6 C-O-H, C-O-C
1.740 .050 90
0 0
7 =O CARBONYL
1.740 .050 5
0 0
8 NSP3
1.820 .055 200
0 0
9 NSP2
1.820 .055 0
0 40
10 NSP
1.820 .055 20
0 0
11 FLUORIDE
1.650 .078 10
0 0
12 CHLORIDE
2.030 .240 10
0 0
13 BROMIDE
2.180 .320 10
0 0
14 IODIDE
2.320 .424 10
0 0
15 -S- SULFIDE
2.110 .202 50
0 0
16 >S+ S-FONIUM
2.110 .202 0
0 0
17 >S=O S-OXIDE
2.110 .202 0
0 0
18 >SO2 SULFONE
2.110 .202 0
0 0
19 SILANE
2.250 .140 0
0 0
20 0 LONE PAIR
1.200 .016 0
0 0
21 -OH ALCOHOL
1.100 .036 0
40 0
22 CYCLOPROPANE
1.900 .044 0
0 0
23 * NH AMINE
1.125 .034 0
0 0
24 COOH CARBOXYL
.800 .015 0
80 0
25 >P- PHOSPHORUS
2.050 .157 60
0 0
26 * TRIGONAL B
1.980 .034 0
0 0
27 * TETRAHEDRAL B 1.980
.034 0
0 0
28 * VINYL ALCOHOL
.900 .015 0
60 0
29 * CARBON RADICAL 1.940
.044 110 0
0
30 * CARBOCATION
1.940 .044 110
0 0
31 * GERMANIUM
.000 .000 0
0 0
32 * TIN
.000 .000 0
0 0
33 * LEAD
.000 .000 0
0 0
34 * SELENIUM
2.250 .276 0
0 0
35 * TELURIUM
.000 .000 0
0 0
36 * DEUTERIUM
1.497 .047 0
0 0
37 * IMINE NITROGEN 1.820
.055 130 0
10
38 * THIONE S=
2.110 .202 50
0 0
39 * >Se=O SELENOXIDE .000
.000 0
0 0
40 * AROMATIC C
1.900 .044 110
0 0
41 * N+ AMMONIUM N 1.820
.055 0
0 80
42 * O- OXY ANION
2.200 .050 300
0 0
43 * TS B#
1.980 .034 0
0 0
44 * METAL A
.000 .400 0
0 0
45 * TS H*
1.500 .047 0
0 0
46 * O+ OXONIUM
1.740 .050 0
0 0
47 * P PENTAVALENT 2.050
.157 0
0 0
48 * CARBANION
1.940 .044 110
0 0
49 * TS C* SP2-SP3 1.940
.044 0
0 0
50 * TS C#
1.940 .044 0
0 0
51 * TS C$ SP-SP2
1.900 .044 0
0 0
52 * TS C% SN2
1.900 .044 0
0 0
53 * TS O#
1.740 .050 0
0 0
54 * TS I% SN2
2.320 .424 0
0 0
55 *
.000 .000 0
0 0
56 * METAL B
.000 .400 0
0 0
57 * METAL C
.000 .400 0
0 0
58 *
.000 .000 0
0 0
59 *
.000 .000 0
0 0
60 *
.000 .000 0
0 0
(ATOM TYPE NUMBERS - M2/MMPMI/MMX87)
Type Symbol Description
1
C Carbon, SP3
@ 2
C Carbon, SP2 (Alkene)
@ 3
C Carbon, SP2 (Carbonyl)
@ 4
C Carbon, SP
5
H Hydrogen (note special types 21,23,24,28 below)
@ 6
O Oxygen (singly bonded)
@ 7
O Oxygen (doubly bonded)
8
N Nitrogen, SP3
@ 9
N Nitrogen, SP2
@10
N Nitrogen, SP
11
F Fluorine
12
CL Chlorine
13
BR Bromine
14
I Iodine
15
S Sulfide (-S-)
16
S+ Sulfonium (>S-+), NOT sulfoxide!
17
S Sulfoxide-use double bond to O.
18
S Sulfone-use double bonds to O.
19
SI Silane
20
LP Lone pair (:)
21
H Hydrogen, Hydroxyl (-OH)
22
C Carbon, Cyclopropane
23
H Hydrogen, Amine (NH)
24
H Hydrogen, Carboxylic acid (COOH)
* 25
P Phosphorus [PRELIMINARY]
26
B Boron (trigonal)
27
B Boron (tetrahedral)
28
H Hydrogen (enol)
*@29
C. C Radical
*@30
C+ Carbonium ion
31
GE Germanium
32
SN Tin
33
PB Lead
34
SE Selenium
35
TE Tellurium
36
D Deuterium
@37
N N Imine
38
S Thion sulfur
39
SE Selenoxide Se
40
Ar Aromatic C 1.40 Ang. bonds between 40-40
@41
N+ N+ Ammonium nitrogen
*@42
O- O- Oxy anion
43
B# TS Boron
44
M1 A generalized metal; enter a symbol
45
H* TS Hydrogen
*@46
C. C Radical
* 47
P5 Pentavalent phosphorous
@48
C- Carbanion
* 49
C* TS Carbon
50
C# TS Carbon
51
C$ TS Trigonal TS carbon bonds to C*
52
C% TS Pentavalent TS carbon bonds C*, O#, and I%
53
O# TS Oxygen bonds to C# and C%
54
I% TS Iodine bonds to C% in SN2
55
Z1 WILD CARD, ADD CONSTANTS
56
M2 METAL 2
57
M3 METAL 3
58
Z2 WILD CARD 2
59
Z3 WILD CARD 3
60
z4 NOT USED