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comparison tools/rdock/data/RbtElements.dat @ 3:b02d74d22d05 draft default tip

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author marpiech
date Mon, 29 Aug 2016 08:23:52 -0400
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2:bd50f811878f 3:b02d74d22d05
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