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FM Towns: Free Software Collection 4
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FM Towns Free Software Collection 4 - Disc 1.iso
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chemtwns
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mm2atm.dat
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1991-10-18
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4KB
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81 lines
1 C Alkane 1.431 0.762 1 5 5 0 0
2 C Alkene 1.462 0.762 1 5 3 1 0
3 C Carbonyl 1.462 0.762 1 5 3 1 0
4 C Alkyne 1.462 0.762 1 5 1 0 1
22 C Cyclopropane 1.431 0.762 1 5 5 0 0
29 C Radical 1.462 0.762 1 5 3 0 0
30 C Carbonium 1.462 0.762 1 5 3 0 0
38 C Cyclopropene 1.462 0.762 1 5 3 1 0
61 C Isonitrile 1.462 0.762 1 0 0 0 1
64 C Epoxy 1.431 0.762 1 5 5 0 0
6 O Alcohol 1.322 0.640 2 21 5 0 0
7 O Carbonyl 1.349 0.640 2 0 0 1 0
41 O Furan 1.322 0.640 2 28 3 0 0
47 O Carboxylate 1.349 0.640 2 0 0 1 0
49 O Epoxy 1.331 0.640 2 20 4 0 0
81 O Alkoxide 1.349 0.640 2 0 0 0 0
82 O Oxenium 1.331 0.640 2 21 3 1 0
83 O Oxonium 1.323 0.640 2 21 5 0 0
8 N Amine 1.392 0.676 5 23 5 0 0
9 N Amide 1.392 0.676 5 28 3 0 0
10 N Nitrile 1.392 0.676 5 0 0 0 1
37 N Azo Imine Py 1.392 0.676 5 23 3 1 0
39 N Ammonium 1.392 0.676 5 48 5 0 0
40 N Pyrrole 1.392 0.676 5 23 3 0 0
43 N Azoxy 1.392 0.676 5 7 2 1 0
45 N Azide Center 1.392 0.676 5 71 1 2 0
46 N Nitro 1.392 0.676 5 47 3 2 0
50 N Pyridinium 1.392 0.676 5 48 3 2 0
71 N Azide End 1.392 0.676 5 0 0 1 0
72 N Isonitrile 1.392 0.676 5 61 1 0 1
11 F Flourine 1.293 0.630 12 0 0 0 0
12 Cl Chlorine 1.688 1.033 14 0 0 0 0
13 Br Bromine 1.832 1.187 7 0 0 0 0
14 I Iodine 1.967 1.387 4 0 0 0 0
15 S Sulfide 1.741 1.053 9 44 2 0 0
16 S Sulfonium 1.741 1.053 9 5 4 0 0
17 S Sulfoxide 1.741 1.053 9 5 4 1 0
18 S Sulfone 1.741 1.053 9 5 5 2 0
42 S Thiophene 1.741 1.053 9 5 2 0 0
25 P Phosphine 1.784 1.094 8 5 4 0 0
51 P Phosphate 1.784 1.094 8 5 5 2 0
26 B Trigonal 1.461 1.000 3 5 3 0 0
27 B Tetrahedral 1.461 1.000 3 5 5 0 0
19 Si Silane 1.825 1.118 10 5 5 0 0
31 Ge Germanium 1.980 1.188 10 5 5 0 0
32 Sn Tin 2.130 1.385 10 5 5 0 0
33 Pb Lead 2.274 1.480 10 5 5 0 0
34 Se Selenium 1.881 1.187 7 5 2 0 0
35 Te Tellurium 2.026 1.378 4 5 2 0 0
36 D Deuterium 1.133 0.346 6 0 0 0 0
20 Lp Lone pair 0.828 0.010 11 0 0 0 0
5 H Hydrogen 0.900 0.352 6 0 0 0 0
21 H Alcohol 0.704 0.352 6 0 0 0 0
23 H Amine 0.775 0.352 6 0 0 0 0
24 H Carboxyl 0.617 0.352 6 0 0 0 0
28 H Amide Enol 0.617 0.352 6 0 0 0 0
44 H Thiol 0.704 0.352 6 0 0 0 0
48 H Ammonium 0.617 0.352 6 0 0 0 0
/*
0123456789012345678901234567890123456789012345
原子タイプ(0-2) /* 原子のタイプ (1 ~ 83) */
名前(4-18) /* [原子選択] 時の表示文字 */
原子半径(19-24) /* 空間充填、 網目表示に使用 */
結合半径(25-30) /* 未使用 */
色(31-33) /* 原子の表示色(16 色) */
端原子(34-36) /* 付属原子の原子タイプ */
型(37-39) /* 原子の点群 (下記参照) */
二重(40-42) /* 未使用 */
三重(43-45) /* 未使用 */
*/
/* 型 は */
/* LIGAND 0 */
/* LINEAR 1 */
/* BENT 2 */
/* TRIGONAL PLANAR 3 */
/* TRIGONAL PYRAMIDAL 4 */
/* TETRAHEDRAL 5 */