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VENDOR: http://joelib.sf.net
RELEASE_VERSION: $Revision: 1.2 $
RELEASE_DATE: $Date: 2005/01/07 07:18:15 $
########################################################################
# Copyright OELIB: OpenEye Scientific Software, Santa Fe,
# U.S.A., 1999,2000,2001
# Copyright JOELIB/JOELib2: Dept. Computer Architecture, University of
# Tuebingen, Germany, 2001,2002,2003,2004,2005
# Copyright JOELIB/JOELib2: ALTANA PHARMA AG, Konstanz, Germany,
# 2003,2004,2005
#
# This program is free software; you can redistribute it and/or modify
# it under the terms of the GNU General Public License as published by
# the Free Software Foundation version 2 of the License.
#
# This program is distributed in the hope that it will be useful,
# but WITHOUT ANY WARRANTY; without even the implied warranty of
# MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the
# GNU General Public License for more details.
########################################################################
# - atomic number (used as an index to the vector as well)
# - elemental symbol
# - covalent radii
# - "bond order radii" (usd in B.O. calc)
# - van der Waals radii
# - maximum bond valence
# - RGB values (used by 2D and Java3D rendering)
# - IUPAC recommended atomic masses (in amu)
# - number of electrons
# - period
# - group
# - electronegativity (Allred-Rochow) (missing values set to 0)
# - electronegativity (Pauling) (missing values set to 0)
# - electronegativity (Sanderson) (missing values set to 0)
# - electronaffinity (missing values set to 0)
# - chemical abstract service (CAS) atom identifier (incomplete)
#########################################################################
# Num Symb RCov RChains RBO RVdW Max_Bnd Red Green Blue Mass extEl period group EN_allred_rochow EN_pauling EN_sanderson electroaffinity CAS
0 Xx 0 0 0 0 0 0.07 0.5 0.7 0 s0 0 0 0 0 0 0 0
1 H 0.23 0.32 0.33 1.2 1 1 1 1 1.008 s1 1 1 2.2 2.1 2.31 -0.756 1333-74-0
2 He 0.93 1.6 0.7 1.4 0 0.85 1 1 4.003 s2 1 18 5.5 0 0 0.5 7440-59-7
3 Li 0.68 0.68 1.23 1.82 1 0.8 0.5 1 6.941 s1 2 1 0.97 1 0.86 -0.618 7439-93-2
4 Be 0.35 0.352 0.9 1.7 2 0.76 1 0 9.012 s2 2 2 1.47 1.5 1.61 0.5 7440-41-7
5 B 0.83 0.832 0.82 2.08 3 1 0.71 0.71 10.812 s2p1 2 13 2.01 2 1.88 -0.277 7440-42-8
6 C 0.68 0.72 0.77 1.95 4 0.5 0.5 0.5 12.011 s2p2 2 14 2.5 2.5 2.47 -1.263 7782-42-5
#6 C 0.68 0.72 0.77 1.95 4 0 0.63 0.63 12.011 s2p2 2 14 2.5 2.5 2.47 -1.263 7782-42-5
7 N 0.68 0.68 0.7 1.85 4 0.05 0.05 1 14.007 s2p3 2 15 3.07 2.5 2.93 0.07 7727-37-9
8 O 0.68 0.68 0.66 1.7 2 1 0.05 0.05 15.999 s2p4 2 16 3.5 3.5 3.46 -1.461
9 F 0.64 0.64 0.611 1.73 1 0.7 1 1 18.998 s2p5 2 17 4.1 4 3.92 -3.399
10 Ne 0.7 1.12 0.7 1.54 0 0.7 0.89 0.96 20.18 s2p6 2 18 4.8 0 0 1.2
11 Na 0.97 0.972 1.54 2.27 1 0.67 0.36 0.95 22.99 s1 3 1 1.01 0.9 0.85 -0.546
12 Mg 1.1 1.1 1.36 1.73 2 0.54 1 0 24.305 s2 3 2 1.23 1.2 1.42 0.4
13 Al 1.35 1.352 1.18 2.05 6 0.75 0.65 0.65 26.982 s2p1 3 13 1.47 1.5 1.54 -0.456
14 Si 1.2 1.2 0.937 2.1 6 0.5 0.6 0.6 28.086 s2p2 3 14 1.74 1.8 1.74 -1.385
15 P 0.75 1.048 0.89 2.08 5 1 0.5 0 30.974 s2p3 3 15 2.06 2.1 2.16 -0.747
16 S 1.02 1.02 1.04 2 6 1 1 0.19 32.067 s2p4 3 16 2.44 2.5 2.66 -2.077
17 Cl 0.99 1 0.997 1.97 1 0.12 0.94 0.12 35.453 s2p5 3 17 2.83 3 3.28 -3.617
18 Ar 0.7 1.568 1.74 1.88 0 0.5 0.82 0.89 39.948 s2p6 3 18 3.2 0 0 1
19 K 1.33 1.328 2.03 2.75 1 0.56 0.25 0.83 39.098 s1 4 1 0.91 0.8 0.74 -0.502
20 Ca 0.99 0.992 1.74 1.973 2 0.24 1 0 40.078 s2 4 2 1.04 1 1.06 0.3
21 Sc 1.44 1.44 1.44 1.7 6 0.9 0.9 0.9 44.956 s2d1 4 3 1.2 1.3 1.09 0
22 Ti 1.47 1.472 1.32 1.7 6 0.75 0.76 0.78 47.867 s2d2 4 4 1.32 1.5 1.13 -0.21
23 V 1.33 1.328 1.22 1.7 6 0.65 0.65 0.67 50.942 s2d3 4 5 1.45 1.6 1.24 -0.52
24 Cr 1.35 1.352 1.18 1.7 6 0.54 0.6 0.78 51.996 s1d5 4 6 1.56 1.6 1.35 -0.66
25 Mn 1.35 1.352 1.17 1.7 8 0.61 0.48 0.78 54.938 s2d5 4 7 1.6 1.5 1.47 0
26 Fe 1.34 1.34 1.17 1.7 6 0.5 0.48 0.78 55.845 s2d6 4 8 1.64 1.8 1.47 -0.25
27 Co 1.33 1.328 1.16 1.7 6 0.44 0.48 0.78 58.933 s2d7 4 9 1.7 1.9 1.47 -0.73
28 Ni 1.5 1.5 1.15 1.63 6 0.36 0.48 0.76 58.693 s2d8 4 10 1.75 1.9 1.47 -1.15
29 Cu 1.52 1.52 1.17 1.4 6 1 0.48 0.38 63.546 s1d10 4 11 1.75 1.9 1.74 -1.226
30 Zn 1.45 1.448 1.25 1.39 6 0.49 0.5 0.69 65.39 s2d10 4 12 1.66 1.6 1.86 0
31 Ga 1.22 1.22 1.26 1.87 3 0.76 0.56 0.56 69.723 s2p1 4 13 1.82 1.6 2.1 -0.3
32 Ge 1.17 1.168 1.188 1.7 4 0.4 0.56 0.56 72.61 s2p2 4 14 2.02 1.8 2.31 -1.244
33 As 1.21 1.208 1.2 1.85 3 0.74 0.5 0.89 74.922 s2p3 4 15 2.2 2 2.53 -0.8
34 Se 1.22 1.22 1.17 1.9 2 1 0.63 0 78.96 s2p4 4 16 2.48 2.4 2.76 -2.021
35 Br 1.21 1.208 1.167 2.1 1 0.65 0.16 0.16 79.904 s2p5 4 17 2.74 2.8 2.96 -3.365
36 Kr 1.91 1.6 1.91 2.02 0 0.36 0.72 0.82 83.8 s2p6 4 18 2.9 0 2.91 1
37 Rb 1.47 1.472 2.16 1.7 1 0.44 0.18 0.69 85.468 s1 5 1 0.89 0.8 0.7 -0.486
38 Sr 1.12 1.12 1.91 1.7 2 0 1 0 87.62 s2 5 2 0.99 1 0.96 0.3
39 Y 1.78 1.78 1.62 1.7 6 0.58 1 1 88.906 s2d1 5 3 1.11 1.2 0.98 0
40 Zr 1.56 1.56 1.45 1.7 6 0.58 0.88 0.88 91.224 s2d2 5 4 1.22 1.4 1 -0.52
41 Nb 1.48 1.48 1.34 1.7 6 0.45 0.76 0.79 92.906 s1d4 5 5 1.23 1.6 1.12 -1.04
42 Mo 1.47 1.472 1.3 1.7 6 0.33 0.71 0.71 95.94 s1d5 5 6 1.3 1.8 1.24 -1.04
43 Tc 1.35 1.352 1.27 1.7 6 0.23 0.62 0.62 98 s1d6 5 7 1.36 1.9 1.33 -0.72
44 Ru 1.4 1.4 1.25 1.7 6 0.14 0.56 0.56 101.07 s1d7 5 8 1.42 2.2 1.4 -1.14
45 Rh 1.45 1.448 1.25 1.7 6 0.04 0.49 0.55 102.906 s1d8 5 9 1.45 2.2 1.47 -1.24
46 Pd 1.5 1.5 1.28 1.63 6 0 0.41 0.52 106.42 s0d10 5 10 1.3 2.2 1.57 -0.62
47 Ag 1.59 1.592 1.34 1.72 6 0.88 0.88 1 107.868 s1d10 5 11 1.42 1.9 1.72 -1.303
48 Cd 1.69 1.688 1.48 1.58 6 1 0.85 0.56 112.412 s2d10 5 12 1.46 1.7 1.73 0
49 In 1.63 1.632 1.44 1.93 3 0.65 0.46 0.45 114.818 s2p1 5 13 1.49 1.7 1.88 -0.3
50 Sn 1.46 1.46 1.385 2.17 4 0.4 0.5 0.5 118.711 s2p2 5 14 1.72 1.8 2.02 -1.254
51 Sb 1.46 1.46 1.4 2.2 3 0.62 0.39 0.71 121.76 s2p3 5 15 1.82 1.9 2.19 -1.047
52 Te 1.47 1.472 1.378 2.06 2 0.83 0.48 0 127.6 s2p4 5 16 2.01 2.1 2.34 -1.971
53 I 1.4 1.4 1.387 2.15 1 0.58 0 0.58 126.904 s2p5 5 17 2.21 2.5 2.5 -3.059
54 Xe 1.98 1.7 1.98 2.16 0 0.26 0.62 0.69 131.29 s2p6 5 18 2.4 0 2.34 0.8
55 Cs 1.67 1.672 2.35 1.7 1 0.34 0.09 0.56 132.905 s1 6 1 0.86 0.7 0.69 -0.471
56 Ba 1.34 1.34 1.98 1.7 2 0 0.79 0 137.328 s2 6 2 0.97 0.9 0.93 0.48
57 La 1.87 1.872 1.69 1.7 12 0.44 0.83 1 138.906 s2f0d1 6 Lanthanoids 1.08 1.08 1.08 0
58 Ce 1.83 1.832 1.83 1.7 6 1 1 0.78 140.116 s2f2 6 Lanthanoids 1.08 1.08 1.08 0
59 Pr 1.82 1.82 1.82 1.7 6 0.85 1 0.78 140.908 s2f3 6 Lanthanoids 1.07 1.07 1.07 0
60 Nd 1.81 1.808 1.81 1.7 6 0.78 1 0.78 144.24 s2f4 6 Lanthanoids 1.07 1.07 1.07 0
61 Pm 1.8 1.8 1.8 1.7 6 0.64 1 0.78 145 s2f5 6 Lanthanoids 1.07 1.07 1.07 0
62 Sm 1.8 1.8 1.8 1.7 6 0.56 1 0.78 150.36 s2f6 6 Lanthanoids 1.07 1.07 1.07 0
63 Eu 1.99 1.992 1.99 1.7 6 0.38 1 0.78 151.964 s2f7 6 Lanthanoids 1.1 1.1 1.1 0
64 Gd 1.79 1.792 1.79 1.7 6 0.27 1 0.78 157.25 s2f7d1 6 Lanthanoids 1.11 1.11 1.11 0
65 Tb 1.76 1.76 1.76 1.7 6 0.19 1 0.78 158.925 s2f9 6 Lanthanoids 1.1 1.1 1.1 0
66 Dy 1.75 1.752 1.75 1.7 6 0.12 1 0.78 162.5 s2f10 6 Lanthanoids 1.1 1.1 1.1 0
67 Ho 1.74 1.74 1.74 1.7 6 0 1 0.61 164.93 s2f11 6 Lanthanoids 1.1 1.1 1.1 0
68 Er 1.73 1.728 1.73 1.7 6 0 0.9 0.46 167.26 s2f12 6 Lanthanoids 1.11 1.11 1.11 0
69 Tm 1.72 1.72 1.72 1.7 6 0 0.83 0.32 168.934 s2f13 6 Lanthanoids 1.11 1.11 1.11 0
70 Yb 1.94 1.94 1.94 1.7 6 0 0.75 0.22 173.04 s2f14 6 Lanthanoids 1.06 1.06 1.06 0
71 Lu 1.72 1.72 1.72 1.7 6 0 0.67 0.14 174.967 s2d1 6 3 1.14 1.14 1.14 0
72 Hf 1.57 1.568 1.44 1.7 6 0.3 0.76 1 178.49 s2d2 6 4 1.23 1.3 0.98 0
73 Ta 1.43 1.432 1.34 1.7 6 0.3 0.65 1 180.948 s2d3 6 5 1.33 1.5 1.04 -0.62
74 W 1.37 1.368 1.3 1.7 6 0.13 0.58 0.84 183.84 s2d4 6 6 1.4 1.7 1.13 -0.62
75 Re 1.35 1.352 1.28 1.7 6 0.15 0.49 0.67 186.207 s2d5 6 7 1.46 1.9 1.19 -0.16
76 Os 1.37 1.368 1.26 1.7 6 0.15 0.4 0.59 190.23 s2d6 6 8 1.52 2.2 1.26 -1.14
77 Ir 1.32 1.32 1.27 1.7 6 0.09 0.33 0.53 192.217 s2d7 6 9 1.55 2.2 1.33 -1.66
78 Pt 1.5 1.5 1.3 1.72 6 0.96 0.93 0.82 195.078 s1d9 6 10 1.42 2.2 1.36 -2.128
79 Au 1.5 1.5 1.34 1.66 6 0.8 0.82 0.12 196.967 s1d10 6 11 1.42 2.4 1.72 -2.308
80 Hg 1.7 1.7 1.49 1.55 6 0.71 0.71 0.76 200.59 s2d10 6 12 1.44 1.9 1.92 0
81 Tl 1.55 1.552 1.48 1.96 3 0.65 0.33 0.3 204.383 s2p1 6 13 1.44 1.8 1.96 -0.31
82 Pb 1.54 1.54 1.48 2.02 4 0.34 0.35 0.38 207.2 s2p2 6 14 1.55 1.9 2.01 -1.14
83 Bi 1.54 1.54 1.45 1.7 3 0.62 0.31 0.71 208.98 s2p3 6 15 1.67 1.9 2.06 -1.14
84 Po 1.68 1.68 1.46 1.7 2 0.67 0.36 0 209 s2p4 6 16 1.76 2 0 -1.87
85 At 0.7 1.208 1.45 1.7 1 0.46 0.31 0.27 210 s2p5 6 17 1.96 2.2 0 -2.8
86 Rn 2.4 1.9 2.4 1.7 0 0.26 0.51 0.59 222 s2p6 6 18 2.1 0 0 0.4
87 Fr 2 1.8 2 1.7 1 0.26 0 0.4 223 s1 7 1 0.86 0.7 0 -0.46
88 Ra 1.9 1.432 1.9 1.7 2 0 0.49 0 226 s2 7 2 0.97 0.9 0 0
89 Ac 1.88 1.18 1.88 1.7 6 0.44 0.67 0.98 227 s2f0d1 7 Actinoids 1 1 1 0
90 Th 1.79 1.02 1.79 1.7 6 0 0.73 1 232.038 s2f0d2 7 Actinoids 1.11 1.11 1.11 0
91 Pa 1.61 0.888 1.61 1.7 6 0 0.63 1 231.036 s2f2d1 7 Actinoids 1.14 1.14 1.14 0
92 U 1.58 0.968 1.58 1.86 6 0 0.56 1 238.029 s2f3d1 7 Actinoids 1.22 1.22 1.22 0
93 Np 1.55 0.952 1.55 1.7 6 0 0.5 1 237 s2f4d1 7 Actinoids 1.22 1.22 1.22 0
94 Pu 1.53 0.928 1.53 1.7 6 0 0.42 1 244 s2f6 7 Actinoids 1.22 1.22 1.22 0
95 Am 1.51 0.9 1.07 1.7 6 0.33 0.36 0.95 243 s2f7 7 Actinoids 1.2 1.2 1.2 0
96 Cm 0 0.912 0 1.7 6 0.47 0.36 0.89 247 s2f7d1 7 Actinoids 1.2 1.2 1.2 0
97 Bk 0 0.9 0 1.7 6 0.54 0.31 0.89 247 s2f9 7 Actinoids 1.2 1.2 1.2 0
98 Cf 0 0.888 0 1.7 6 0.63 0.21 0.83 251 s2f10 7 Actinoids 1.2 1.2 1.2 0
99 Es 0 0.88 0 1.7 6 0.7 0.12 0.83 252 s2f11 7 Actinoids 1.2 1.2 1.2 0
100 Fm 0 0.872 0 1.7 6 0.7 0.12 0.73 257 s2f12 7 Actinoids 1.2 1.2 1.2 0
101 Md 0 0.86 0 1.7 6 0.7 0.05 0.65 258 s2f13 7 Actinoids 1.2 1.2 1.2 0
102 No 0 0.848 0 1.7 6 0.74 0.05 0.53 259 s2f14 7 Actinoids 1.2 1.2 1.2 0
103 Lr 0 0.84 0 1.7 6 0.78 0 0.4 262 s2d1 7 3 1.2 1.2 1.2 0
104 Rf 0 0 0 1.7 6 0.8 0 0.35 261 s2d2 7 4 0 0 0 0
105 Db 0 0 0 1.7 6 0.82 0 0.31 262 s2d3 7 5 0 0 0 0
106 Sg 0 0 0 1.7 6 0.85 0 0.27 263 s2d4 7 6 0 0 0 0
107 Bh 0 0 0 1.7 6 0.88 0 0.22 264 s2d5 7 7 0 0 0 0
108 Hs 0 0 0 1.7 6 0.9 0 0.18 265 s2d6 7 8 0 0 0 0
109 Mt 0 0 0 1.7 6 0.92 0 0.15 268 s2d7 7 9 0 0 0 0
110 Uun 0 0 0 1.7 6 0.95 0 0.11 269 s2d8 7 10 0 0 0 0
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