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annotate CADDSuite-1.5/data/bond_lengths/bond_lengths.db @ 15:ac342506cd4e draft

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CADDSuite version 1.5
author Marcel Schumann <schumann.marcel@gmail.com>
date Tue, 24 Jul 2012 11:08:49 -0400
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1 <node>BondLengthsDB
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2 <node>1
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3 <node>Names
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4 <node>Hydrogen</node>
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5 <node>H</node>
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6 </node>
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7 <node>Partners
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8 <node>6
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9 <node>BondLengths
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10 <node>max<value>1.15</value></node>
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11 <node>single<value>1.09</value></node>
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12 <node>min<value>0.95</value></node>
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13 </node>
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14 </node>
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15 <node>7
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16 <node>BondLengths
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17 <node>max<value>1.10</value></node>
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18 <node>single<value>1.03</value></node>
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19 <node>min<value>0.9</value></node>
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20 </node>
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21 </node>
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22 <node>8
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23 <node>BondLengths
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24 <node>max<value>1.1</value></node>
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25 <node>single<value>0.96</value></node>
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26 <node>min<value>0.9</value></node>
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27 </node>
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28 </node>
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29 <node>15
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30 <node>BondLengths
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31 <node>max<value>1.5</value></node>
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32 <node>single<value>1.0</value></node>
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33 <node>min<value>0.9</value></node>
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34 </node>
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35 </node>
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36 <node>16
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37 <node>BondLengths
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38 <node>max<value>1.5</value></node>
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39 <node>single<value>1.34</value></node>
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40 <node>min<value>1.1</value></node>
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41 </node>
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42 </node>
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43 </node>
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44 </node>
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45 <node>6
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46 <node>Names
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47 <node>Carbon</node>
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48 <node>C</node>
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49 </node>
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50 <node>Partners
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51 <node>6
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52 <node>BondLengths
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53 <node>max<value>1.75</value></node>
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54 <node>single<value>1.47</value></node>
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55 <node>aromatic<value>1.39</value></node>
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56 <node>double<value>1.34</value></node>
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57 <node>triple<value>1.18</value></node>
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58 <node>min<value>1.15</value></node>
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59 </node>
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60 </node>
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61 <node>7
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62 <node>BondLengths
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63 <node>max<value>1.65</value></node>
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64 <node>single<value>1.38</value></node>
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65 <node>aromatic<value>1.33</value></node>
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66 <node>double<value>1.29</value></node>
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67 <node>triple<value>1.15</value></node>
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68 <node>min<value>1.1</value></node>
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69 </node>
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70 </node>
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71 <node>8
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72 <node>BondLengths
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73 <node>max<value>1.55</value></node>
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74 <node>single<value>1.42</value></node>
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75 <node>double<value>1.20</value></node>
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76 <node>min<value>1.10</value></node>
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77 </node>
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78 </node>
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79 <node>9
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80 <node>BondLengths
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81 <node>max<value>1.45</value></node>
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82 <node>single<value>1.38</value></node>
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83 <node>min<value>1.0</value></node>
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84 </node>
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85 </node>
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86 <node>15
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87 <node>BondLengths
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88 <node>max<value>1.95</value></node>
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89 <node>single<value>1.8</value></node>
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90 <node>min<value>1.7</value></node>
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91 </node>
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92 </node>
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93 <node>16
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94 <node>BondLengths
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95 <node>max<value>1.95</value></node>
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96 <node>single<value>1.70</value></node>
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97 <node>double<value>1.63</value></node>
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98 <node>min<value>1.5</value></node>
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99 </node>
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100 </node>
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101 <node>17
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102 <node>BondLengths
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103 <node>max<value>1.9</value></node>
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104 <node>single<value>1.8</value></node>
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105 <node>min<value>1.0</value></node>
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106 </node>
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107 </node>
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108 <node>35
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109 <node>BondLengths
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110 <node>max<value>2.05</value></node>
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111 <node>single<value>1.96</value></node>
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112 <node>min<value>1.0</value></node>
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113 </node>
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114 </node>
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115 <node>53
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116 <node>BondLengths
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117 <node>max<value>2.3</value></node>
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118 <node>single<value>2.1</value></node>
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119 <node>min<value>1.0</value></node>
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120 </node>
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123 </node>
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124 <node>7
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125 <node>Names
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126 <node>Nitrogen</node>
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127 <node>N</node>
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128 </node>
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129 <node>Partners
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130 <node>7
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131 <node>BondLengths
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132 <node>max<value>1.55</value></node>
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133 <node>single<value>1.40</value></node>
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134 <node>aromatic<value>1.32</value></node>
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135 <node>double<value>1.22</value></node>
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136 <node>min<value>1.0</value></node>
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137 </node>
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138 </node>
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139 <node>8
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140 <node>BondLengths
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141 <node>max<value>1.5</value></node>
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142 <node>single<value>1.4</value></node>
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143 <node>double<value>1.21</value></node>
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144 <node>min<value>1.15</value></node>
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145 </node>
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146 </node>
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parents:
diff changeset
147 <node>9
ac342506cd4e CADDSuite version 1.5
Marcel Schumann <schumann.marcel@gmail.com>
parents:
diff changeset
148 <node>BondLengths
ac342506cd4e CADDSuite version 1.5
Marcel Schumann <schumann.marcel@gmail.com>
parents:
diff changeset
149 <node>max<value>1.5</value></node>
ac342506cd4e CADDSuite version 1.5
Marcel Schumann <schumann.marcel@gmail.com>
parents:
diff changeset
150 <node>single<value>1.35</value></node>
ac342506cd4e CADDSuite version 1.5
Marcel Schumann <schumann.marcel@gmail.com>
parents:
diff changeset
151 <node>min<value>1.25</value></node>
ac342506cd4e CADDSuite version 1.5
Marcel Schumann <schumann.marcel@gmail.com>
parents:
diff changeset
152 </node>
ac342506cd4e CADDSuite version 1.5
Marcel Schumann <schumann.marcel@gmail.com>
parents:
diff changeset
153 </node>
ac342506cd4e CADDSuite version 1.5
Marcel Schumann <schumann.marcel@gmail.com>
parents:
diff changeset
154 <node>15
ac342506cd4e CADDSuite version 1.5
Marcel Schumann <schumann.marcel@gmail.com>
parents:
diff changeset
155 <node>BondLengths
ac342506cd4e CADDSuite version 1.5
Marcel Schumann <schumann.marcel@gmail.com>
parents:
diff changeset
156 <node>max<value>1.8</value></node>
ac342506cd4e CADDSuite version 1.5
Marcel Schumann <schumann.marcel@gmail.com>
parents:
diff changeset
157 <node>single<value>1.68</value></node>
ac342506cd4e CADDSuite version 1.5
Marcel Schumann <schumann.marcel@gmail.com>
parents:
diff changeset
158 <node>aromatic<value>1.60</value></node>
ac342506cd4e CADDSuite version 1.5
Marcel Schumann <schumann.marcel@gmail.com>
parents:
diff changeset
159 <node>double<value>1.58</value></node>
ac342506cd4e CADDSuite version 1.5
Marcel Schumann <schumann.marcel@gmail.com>
parents:
diff changeset
160 <node>min<value>1.5</value></node>
ac342506cd4e CADDSuite version 1.5
Marcel Schumann <schumann.marcel@gmail.com>
parents:
diff changeset
161 </node>
ac342506cd4e CADDSuite version 1.5
Marcel Schumann <schumann.marcel@gmail.com>
parents:
diff changeset
162 </node>
ac342506cd4e CADDSuite version 1.5
Marcel Schumann <schumann.marcel@gmail.com>
parents:
diff changeset
163 <node>16
ac342506cd4e CADDSuite version 1.5
Marcel Schumann <schumann.marcel@gmail.com>
parents:
diff changeset
164 <node>BondLengths
ac342506cd4e CADDSuite version 1.5
Marcel Schumann <schumann.marcel@gmail.com>
parents:
diff changeset
165 <node>max<value>1.80</value></node>
ac342506cd4e CADDSuite version 1.5
Marcel Schumann <schumann.marcel@gmail.com>
parents:
diff changeset
166 <node>single<value>1.65</value></node>
ac342506cd4e CADDSuite version 1.5
Marcel Schumann <schumann.marcel@gmail.com>
parents:
diff changeset
167 <node>aromatic<value>1.56</value></node>
ac342506cd4e CADDSuite version 1.5
Marcel Schumann <schumann.marcel@gmail.com>
parents:
diff changeset
168 <node>double<value>1.54</value></node>
ac342506cd4e CADDSuite version 1.5
Marcel Schumann <schumann.marcel@gmail.com>
parents:
diff changeset
169 <node>min<value>1.50</value></node>
ac342506cd4e CADDSuite version 1.5
Marcel Schumann <schumann.marcel@gmail.com>
parents:
diff changeset
170 </node>
ac342506cd4e CADDSuite version 1.5
Marcel Schumann <schumann.marcel@gmail.com>
parents:
diff changeset
171 </node>
ac342506cd4e CADDSuite version 1.5
Marcel Schumann <schumann.marcel@gmail.com>
parents:
diff changeset
172 <node>17
ac342506cd4e CADDSuite version 1.5
Marcel Schumann <schumann.marcel@gmail.com>
parents:
diff changeset
173 <node>BondLengths
ac342506cd4e CADDSuite version 1.5
Marcel Schumann <schumann.marcel@gmail.com>
parents:
diff changeset
174 <node>max<value>1.85</value></node>
ac342506cd4e CADDSuite version 1.5
Marcel Schumann <schumann.marcel@gmail.com>
parents:
diff changeset
175 <node>single<value>1.74</value></node>
ac342506cd4e CADDSuite version 1.5
Marcel Schumann <schumann.marcel@gmail.com>
parents:
diff changeset
176 <node>min<value>1.65</value></node>
ac342506cd4e CADDSuite version 1.5
Marcel Schumann <schumann.marcel@gmail.com>
parents:
diff changeset
177 </node>
ac342506cd4e CADDSuite version 1.5
Marcel Schumann <schumann.marcel@gmail.com>
parents:
diff changeset
178 </node>
ac342506cd4e CADDSuite version 1.5
Marcel Schumann <schumann.marcel@gmail.com>
parents:
diff changeset
179 <node>35
ac342506cd4e CADDSuite version 1.5
Marcel Schumann <schumann.marcel@gmail.com>
parents:
diff changeset
180 <node>BondLengths
ac342506cd4e CADDSuite version 1.5
Marcel Schumann <schumann.marcel@gmail.com>
parents:
diff changeset
181 <node>max<value>2.0</value></node>
ac342506cd4e CADDSuite version 1.5
Marcel Schumann <schumann.marcel@gmail.com>
parents:
diff changeset
182 <node>single<value>1.84</value></node>
ac342506cd4e CADDSuite version 1.5
Marcel Schumann <schumann.marcel@gmail.com>
parents:
diff changeset
183 <node>min<value>1.7</value></node>
ac342506cd4e CADDSuite version 1.5
Marcel Schumann <schumann.marcel@gmail.com>
parents:
diff changeset
184 </node>
ac342506cd4e CADDSuite version 1.5
Marcel Schumann <schumann.marcel@gmail.com>
parents:
diff changeset
185 </node>
ac342506cd4e CADDSuite version 1.5
Marcel Schumann <schumann.marcel@gmail.com>
parents:
diff changeset
186 </node>
ac342506cd4e CADDSuite version 1.5
Marcel Schumann <schumann.marcel@gmail.com>
parents:
diff changeset
187 </node>
ac342506cd4e CADDSuite version 1.5
Marcel Schumann <schumann.marcel@gmail.com>
parents:
diff changeset
188 <node>8
ac342506cd4e CADDSuite version 1.5
Marcel Schumann <schumann.marcel@gmail.com>
parents:
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189 <node>Names
ac342506cd4e CADDSuite version 1.5
Marcel Schumann <schumann.marcel@gmail.com>
parents:
diff changeset
190 <node>Oxygen</node>
ac342506cd4e CADDSuite version 1.5
Marcel Schumann <schumann.marcel@gmail.com>
parents:
diff changeset
191 <node>O</node>
ac342506cd4e CADDSuite version 1.5
Marcel Schumann <schumann.marcel@gmail.com>
parents:
diff changeset
192 </node>
ac342506cd4e CADDSuite version 1.5
Marcel Schumann <schumann.marcel@gmail.com>
parents:
diff changeset
193 <node>Partners
ac342506cd4e CADDSuite version 1.5
Marcel Schumann <schumann.marcel@gmail.com>
parents:
diff changeset
194 <node>8
ac342506cd4e CADDSuite version 1.5
Marcel Schumann <schumann.marcel@gmail.com>
parents:
diff changeset
195 <node>BondLengths
ac342506cd4e CADDSuite version 1.5
Marcel Schumann <schumann.marcel@gmail.com>
parents:
diff changeset
196 <node>max<value>1.55</value></node>
ac342506cd4e CADDSuite version 1.5
Marcel Schumann <schumann.marcel@gmail.com>
parents:
diff changeset
197 <node>single<value>1.47</value></node>
ac342506cd4e CADDSuite version 1.5
Marcel Schumann <schumann.marcel@gmail.com>
parents:
diff changeset
198 <node>min<value>1.40</value></node>
ac342506cd4e CADDSuite version 1.5
Marcel Schumann <schumann.marcel@gmail.com>
parents:
diff changeset
199 </node>
ac342506cd4e CADDSuite version 1.5
Marcel Schumann <schumann.marcel@gmail.com>
parents:
diff changeset
200 </node>
ac342506cd4e CADDSuite version 1.5
Marcel Schumann <schumann.marcel@gmail.com>
parents:
diff changeset
201 <node>15
ac342506cd4e CADDSuite version 1.5
Marcel Schumann <schumann.marcel@gmail.com>
parents:
diff changeset
202 <node>BondLengths
ac342506cd4e CADDSuite version 1.5
Marcel Schumann <schumann.marcel@gmail.com>
parents:
diff changeset
203 <node>max<value>1.75</value></node>
ac342506cd4e CADDSuite version 1.5
Marcel Schumann <schumann.marcel@gmail.com>
parents:
diff changeset
204 <node>single<value>1.59</value></node>
ac342506cd4e CADDSuite version 1.5
Marcel Schumann <schumann.marcel@gmail.com>
parents:
diff changeset
205 <node>double<value>1.49</value></node>
ac342506cd4e CADDSuite version 1.5
Marcel Schumann <schumann.marcel@gmail.com>
parents:
diff changeset
206 <node>min<value>1.40</value></node>
ac342506cd4e CADDSuite version 1.5
Marcel Schumann <schumann.marcel@gmail.com>
parents:
diff changeset
207 </node>
ac342506cd4e CADDSuite version 1.5
Marcel Schumann <schumann.marcel@gmail.com>
parents:
diff changeset
208 </node>
ac342506cd4e CADDSuite version 1.5
Marcel Schumann <schumann.marcel@gmail.com>
parents:
diff changeset
209 <node>16
ac342506cd4e CADDSuite version 1.5
Marcel Schumann <schumann.marcel@gmail.com>
parents:
diff changeset
210 <node>BondLengths
ac342506cd4e CADDSuite version 1.5
Marcel Schumann <schumann.marcel@gmail.com>
parents:
diff changeset
211 <node>max<value>1.75</value></node>
ac342506cd4e CADDSuite version 1.5
Marcel Schumann <schumann.marcel@gmail.com>
parents:
diff changeset
212 <node>single<value>1.56</value></node>
ac342506cd4e CADDSuite version 1.5
Marcel Schumann <schumann.marcel@gmail.com>
parents:
diff changeset
213 <node>double<value>1.43</value></node>
ac342506cd4e CADDSuite version 1.5
Marcel Schumann <schumann.marcel@gmail.com>
parents:
diff changeset
214 <node>min<value>1.38</value></node>
ac342506cd4e CADDSuite version 1.5
Marcel Schumann <schumann.marcel@gmail.com>
parents:
diff changeset
215 </node>
ac342506cd4e CADDSuite version 1.5
Marcel Schumann <schumann.marcel@gmail.com>
parents:
diff changeset
216 </node>
ac342506cd4e CADDSuite version 1.5
Marcel Schumann <schumann.marcel@gmail.com>
parents:
diff changeset
217 </node>
ac342506cd4e CADDSuite version 1.5
Marcel Schumann <schumann.marcel@gmail.com>
parents:
diff changeset
218 </node>
ac342506cd4e CADDSuite version 1.5
Marcel Schumann <schumann.marcel@gmail.com>
parents:
diff changeset
219 <node>15
ac342506cd4e CADDSuite version 1.5
Marcel Schumann <schumann.marcel@gmail.com>
parents:
diff changeset
220 <node>Names
ac342506cd4e CADDSuite version 1.5
Marcel Schumann <schumann.marcel@gmail.com>
parents:
diff changeset
221 <node>Phosphorus</node>
ac342506cd4e CADDSuite version 1.5
Marcel Schumann <schumann.marcel@gmail.com>
parents:
diff changeset
222 <node>P</node>
ac342506cd4e CADDSuite version 1.5
Marcel Schumann <schumann.marcel@gmail.com>
parents:
diff changeset
223 </node>
ac342506cd4e CADDSuite version 1.5
Marcel Schumann <schumann.marcel@gmail.com>
parents:
diff changeset
224 <node>Partners
ac342506cd4e CADDSuite version 1.5
Marcel Schumann <schumann.marcel@gmail.com>
parents:
diff changeset
225 <node>15
ac342506cd4e CADDSuite version 1.5
Marcel Schumann <schumann.marcel@gmail.com>
parents:
diff changeset
226 <node>BondLengths
ac342506cd4e CADDSuite version 1.5
Marcel Schumann <schumann.marcel@gmail.com>
parents:
diff changeset
227 <node>max<value>2.3</value></node>
ac342506cd4e CADDSuite version 1.5
Marcel Schumann <schumann.marcel@gmail.com>
parents:
diff changeset
228 <node>single<value>2.2</value></node>
ac342506cd4e CADDSuite version 1.5
Marcel Schumann <schumann.marcel@gmail.com>
parents:
diff changeset
229 <node>double<value>2.0</value></node>
ac342506cd4e CADDSuite version 1.5
Marcel Schumann <schumann.marcel@gmail.com>
parents:
diff changeset
230 <node>min<value>1.9</value></node>
ac342506cd4e CADDSuite version 1.5
Marcel Schumann <schumann.marcel@gmail.com>
parents:
diff changeset
231 </node>
ac342506cd4e CADDSuite version 1.5
Marcel Schumann <schumann.marcel@gmail.com>
parents:
diff changeset
232 </node>
ac342506cd4e CADDSuite version 1.5
Marcel Schumann <schumann.marcel@gmail.com>
parents:
diff changeset
233 <node>16
ac342506cd4e CADDSuite version 1.5
Marcel Schumann <schumann.marcel@gmail.com>
parents:
diff changeset
234 <node>BondLengths
ac342506cd4e CADDSuite version 1.5
Marcel Schumann <schumann.marcel@gmail.com>
parents:
diff changeset
235 <node>max<value>2.2</value></node>
ac342506cd4e CADDSuite version 1.5
Marcel Schumann <schumann.marcel@gmail.com>
parents:
diff changeset
236 <node>double<value>1.95</value></node>
ac342506cd4e CADDSuite version 1.5
Marcel Schumann <schumann.marcel@gmail.com>
parents:
diff changeset
237 <node>min<value>1.85</value></node>
ac342506cd4e CADDSuite version 1.5
Marcel Schumann <schumann.marcel@gmail.com>
parents:
diff changeset
238 </node>
ac342506cd4e CADDSuite version 1.5
Marcel Schumann <schumann.marcel@gmail.com>
parents:
diff changeset
239 </node>
ac342506cd4e CADDSuite version 1.5
Marcel Schumann <schumann.marcel@gmail.com>
parents:
diff changeset
240 </node>
ac342506cd4e CADDSuite version 1.5
Marcel Schumann <schumann.marcel@gmail.com>
parents:
diff changeset
241 </node>
ac342506cd4e CADDSuite version 1.5
Marcel Schumann <schumann.marcel@gmail.com>
parents:
diff changeset
242 <node>16
ac342506cd4e CADDSuite version 1.5
Marcel Schumann <schumann.marcel@gmail.com>
parents:
diff changeset
243 <node>Names
ac342506cd4e CADDSuite version 1.5
Marcel Schumann <schumann.marcel@gmail.com>
parents:
diff changeset
244 <node>Sulfur</node>
ac342506cd4e CADDSuite version 1.5
Marcel Schumann <schumann.marcel@gmail.com>
parents:
diff changeset
245 <node>S</node>
ac342506cd4e CADDSuite version 1.5
Marcel Schumann <schumann.marcel@gmail.com>
parents:
diff changeset
246 </node>
ac342506cd4e CADDSuite version 1.5
Marcel Schumann <schumann.marcel@gmail.com>
parents:
diff changeset
247 <node>Partners
ac342506cd4e CADDSuite version 1.5
Marcel Schumann <schumann.marcel@gmail.com>
parents:
diff changeset
248 <node>16
ac342506cd4e CADDSuite version 1.5
Marcel Schumann <schumann.marcel@gmail.com>
parents:
diff changeset
249 <node>BondLengths
ac342506cd4e CADDSuite version 1.5
Marcel Schumann <schumann.marcel@gmail.com>
parents:
diff changeset
250 <node>max<value>2.2</value></node>
ac342506cd4e CADDSuite version 1.5
Marcel Schumann <schumann.marcel@gmail.com>
parents:
diff changeset
251 <node>single<value>2.07</value></node>
ac342506cd4e CADDSuite version 1.5
Marcel Schumann <schumann.marcel@gmail.com>
parents:
diff changeset
252 <node>min<value>1.9</value></node>
ac342506cd4e CADDSuite version 1.5
Marcel Schumann <schumann.marcel@gmail.com>
parents:
diff changeset
253 </node>
ac342506cd4e CADDSuite version 1.5
Marcel Schumann <schumann.marcel@gmail.com>
parents:
diff changeset
254 </node>
ac342506cd4e CADDSuite version 1.5
Marcel Schumann <schumann.marcel@gmail.com>
parents:
diff changeset
255 </node>
ac342506cd4e CADDSuite version 1.5
Marcel Schumann <schumann.marcel@gmail.com>
parents:
diff changeset
256 </node>
ac342506cd4e CADDSuite version 1.5
Marcel Schumann <schumann.marcel@gmail.com>
parents:
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257 </node>