|
3
|
1 RBT_ELEMENT_FILE_V1.01
|
|
|
2 TITLE RiboTargets Elemental Data File
|
|
|
3 VERSION $Id: //depot/dev/client3/rdock/2013.1/data/RbtElements.dat#2 $
|
|
|
4 ####################################################################
|
|
|
5 #
|
|
|
6 # Hydrogen-bond donor radius increment
|
|
|
7 # Only really used for hydrogen (so gives radius of 1.1-0.6 = 0.5)
|
|
|
8 HBOND_RADIUS_INCREMENT -0.6
|
|
|
9 #
|
|
|
10 # Implicit hydrogen radius increment
|
|
|
11 # Only used for Carbon and maybe nitrogen
|
|
|
12 # So implicit carbon radius = 1.55+0.3 = 1.85)
|
|
|
13 IMPLICIT_RADIUS_INCREMENT 0.3
|
|
|
14 ####################################################################
|
|
|
15 #
|
|
|
16 # ATOMIC ELEMENT MIN MAX COMMON ATOMIC VDW
|
|
|
17 # NUMBER NAME VAL VAL VAL MASS RADIUS
|
|
|
18 ELEMENT 0 DU 0 0 0 0.000 1.10
|
|
|
19 ELEMENT 1 H 1 1 1 1.008 1.10
|
|
|
20 ELEMENT 2 He 0 0 0 4.003 2.20
|
|
|
21 ELEMENT 3 Li -1 1 -1 6.940 1.20
|
|
|
22 ELEMENT 4 Be -2 2 -2 9.012 0.63
|
|
|
23 ELEMENT 5 B 3 5 3 10.810 1.55
|
|
|
24 ELEMENT 6 C 4 4 4 12.011 1.55
|
|
|
25 ELEMENT 7 N 3 3 3 14.007 1.40
|
|
|
26 ELEMENT 8 O 2 2 2 16.000 1.35
|
|
|
27 ELEMENT 9 F 1 1 1 18.998 1.30
|
|
|
28 ELEMENT 10 Ne 0 0 0 20.170 2.02
|
|
|
29 ELEMENT 11 Na -1 1 -1 22.990 1.20
|
|
|
30 ELEMENT 12 Mg -2 2 -2 24.305 0.74
|
|
|
31 ELEMENT 13 Al -3 3 -3 26.982 1.20
|
|
|
32 ELEMENT 14 Si 4 4 4 28.086 1.20
|
|
|
33 ELEMENT 15 P 3 5 3 30.974 1.88
|
|
|
34 ELEMENT 16 S 2 6 2 32.060 1.81
|
|
|
35 ELEMENT 17 Cl 1 7 1 35.453 1.75
|
|
|
36 ELEMENT 18 Ar 0 0 0 39.948 2.77
|
|
|
37 ELEMENT 19 K -1 1 -1 39.102 1.20
|
|
|
38 ELEMENT 20 Ca -2 2 -2 40.080 1.09
|
|
|
39 ELEMENT 21 Sc 0 0 0 44.956 1.32
|
|
|
40 ELEMENT 22 Ti 0 0 0 47.880 1.95
|
|
|
41 ELEMENT 23 V 0 0 0 50.040 1.06
|
|
|
42 ELEMENT 24 Cr 0 0 0 51.996 1.13
|
|
|
43 ELEMENT 25 Mn 0 0 0 54.938 0.63
|
|
|
44 ELEMENT 26 Fe 0 0 0 55.847 0.71
|
|
|
45 ELEMENT 27 Co 0 0 0 58.933 1.13
|
|
|
46 ELEMENT 28 Ni 0 0 0 58.710 1.24
|
|
|
47 ELEMENT 29 Cu 0 0 0 63.546 1.15
|
|
|
48 ELEMENT 30 Zn 0 0 0 65.380 0.70
|
|
|
49 ELEMENT 31 Ga 0 0 0 69.720 1.55
|
|
|
50 ELEMENT 32 Ge 0 0 0 72.590 2.72
|
|
|
51 ELEMENT 33 As 0 0 0 74.922 0.83
|
|
|
52 ELEMENT 34 Se 0 0 0 78.960 0.90
|
|
|
53 ELEMENT 35 Br 1 7 1 79.904 1.95
|
|
|
54 ELEMENT 36 Kr 0 0 0 83.800 1.90
|
|
|
55 ELEMENT 37 Rb 0 0 0 85.467 2.65
|
|
|
56 ELEMENT 38 Sr 0 0 0 87.620 2.02
|
|
|
57 ELEMENT 39 Y 0 0 0 88.806 1.61
|
|
|
58 ELEMENT 40 Zr 0 0 0 91.220 1.42
|
|
|
59 ELEMENT 41 Nb 0 0 0 92.906 1.33
|
|
|
60 ELEMENT 42 Mo 0 0 0 95.940 1.75
|
|
|
61 ELEMENT 43 Tc 0 0 0 98.910 1.80
|
|
|
62 ELEMENT 44 Ru 0 0 0 101.070 1.20
|
|
|
63 ELEMENT 45 Rh 0 0 0 102.906 1.22
|
|
|
64 ELEMENT 46 Pd 0 0 0 106.400 1.44
|
|
|
65 ELEMENT 47 Ag 0 0 0 107.868 1.55
|
|
|
66 ELEMENT 48 Cd 0 0 0 112.400 1.75
|
|
|
67 ELEMENT 49 In 0 0 0 114.820 1.46
|
|
|
68 ELEMENT 50 Sn 0 0 0 118.690 1.67
|
|
|
69 ELEMENT 51 Sb 0 0 0 121.750 1.12
|
|
|
70 ELEMENT 52 Te 0 0 0 127.600 1.26
|
|
|
71 ELEMENT 53 I 1 7 1 126.905 2.15
|
|
|
72 ELEMENT 54 Xe 0 0 0 131.300 2.10
|
|
|
73 ELEMENT 55 Cs 0 0 0 132.905 3.01
|
|
|
74 ELEMENT 56 Ba 0 0 0 137.340 2.41
|
|
|
75 ELEMENT 57 La 0 0 0 138.905 1.83
|
|
|
76 ELEMENT 58 Ce 0 0 0 140.120 1.86
|
|
|
77 ELEMENT 59 Pr 0 0 0 140.908 1.62
|
|
|
78 ELEMENT 60 Nd 0 0 0 144.240 1.79
|
|
|
79 ELEMENT 61 Pm 0 0 0 145.000 1.76
|
|
|
80 ELEMENT 62 Sm 0 0 0 150.400 1.74
|
|
|
81 ELEMENT 63 Eu 0 0 0 151.960 1.96
|
|
|
82 ELEMENT 64 Gd 0 0 0 157.250 1.69
|
|
|
83 ELEMENT 65 Tb 0 0 0 158.925 1.66
|
|
|
84 ELEMENT 66 Dy 0 0 0 162.500 1.63
|
|
|
85 ELEMENT 67 Ho 0 0 0 164.930 1.61
|
|
|
86 ELEMENT 68 Er 0 0 0 167.260 1.59
|
|
|
87 ELEMENT 69 Tm 0 0 0 168.934 1.57
|
|
|
88 ELEMENT 70 Yb 0 0 0 173.040 1.54
|
|
|
89 ELEMENT 71 Lu 0 0 0 174.970 1.53
|
|
|
90 ELEMENT 72 Hf 0 0 0 178.490 1.40
|
|
|
91 ELEMENT 73 Ta 0 0 0 180.850 1.22
|
|
|
92 ELEMENT 74 W 0 0 0 183.850 1.26
|
|
|
93 ELEMENT 75 Re 0 0 0 186.200 1.30
|
|
|
94 ELEMENT 76 Os 0 0 0 190.200 1.58
|
|
|
95 ELEMENT 77 Ir 0 0 0 192.220 1.22
|
|
|
96 ELEMENT 78 Pt 0 0 0 195.090 1.55
|
|
|
97 ELEMENT 79 Au 0 0 0 196.967 1.45
|
|
|
98 ELEMENT 80 Hg 0 0 0 200.590 1.98
|
|
|
99 ELEMENT 81 Tl 0 0 0 204.370 1.71
|
|
|
100 ELEMENT 82 Pb 0 0 0 207.200 2.16
|
|
|
101 ELEMENT 83 Bi 0 0 0 208.981 1.73
|
|
|
102 ELEMENT 84 Po 0 0 0 209.000 1.21
|
|
|
103 ELEMENT 85 At 0 0 0 210.000 1.12
|
|
|
104 ELEMENT 86 Rn 0 0 0 222.000 2.30
|
|
|
105 ELEMENT 87 Fr 0 0 0 223.000 3.24
|
|
|
106 ELEMENT 88 Ra 0 0 0 226.000 2.57
|
|
|
107 ELEMENT 89 Ac 0 0 0 227.000 2.12
|
|
|
108 ELEMENT 90 Th 0 0 0 232.038 1.84
|
|
|
109 ELEMENT 91 Pa 0 0 0 231.036 1.60
|
|
|
110 ELEMENT 92 U 0 0 0 238.029 1.75
|
|
|
111 ELEMENT 93 Np 0 0 0 237.048 1.71
|
|
|
112 ELEMENT 94 Pu 0 0 0 244.000 1.67
|
|
|
113 ELEMENT 95 Am 0 0 0 243.000 1.66
|
|
|
114 ELEMENT 96 Cm 0 0 0 248.000 1.65
|
|
|
115 ELEMENT 97 Bk 0 0 0 247.000 1.64
|
|
|
116 ELEMENT 98 Cf 0 0 0 251.000 1.63
|
|
|
117 ELEMENT 99 Es 0 0 0 254.000 1.62
|
|
|
118 ELEMENT 100 Fm 0 0 0 257.000 1.61
|
|
|
119 ELEMENT 101 Md 0 0 0 256.000 1.60
|
|
|
120 ELEMENT 102 No 0 0 0 254.000 1.59
|
|
|
121 ELEMENT 103 Lr 0 0 0 257.000 1.58
|
