nuclear.coordinates
Type |
Status |
|---|---|
CML extraction template |
|
HTML5 representation |
|
Attribute |
Value |
|---|---|
source |
ADF log |
id |
nuclear.coordinates |
name |
NMR nuclear coordinates |
pattern |
\s+NUCLEAR\sCOORDINATES\s*\(ANGSTROMS\).* |
endPattern |
.*={20,}.* |
endOffset |
1 |
repeat |
* |
xml:base |
nmr/nuclear.coordinates.xml |
Input
NUCLEAR COORDINATES (ANGSTROMS):
--------------------------------
C ( 1): 4.7284 2.1304 0.0000
O ( 2): 3.3981 2.6699 0.0000
O ( 3): 1.6678 -2.3615 2.9062
O ( 4): -3.2967 -2.4238 0.0000
O ( 5): -1.7912 2.3132 -2.9097
O ( 6): -1.7912 2.3132 2.9097
O ( 7): 1.6678 -2.3615 -2.9062
O ( 8): -0.0281 0.0021 2.6674
O ( 9): -0.7233 -2.1541 1.3169
O ( 10): 1.5569 -2.1452 0.0000
O ( 11): 2.3732 -0.0232 1.4424
O ( 12): 0.6437 2.3055 1.4416
O ( 13): -2.2911 -0.0394 1.3174
O ( 14): -0.7233 -2.1541 -1.3169
O ( 15): 2.3732 -0.0232 -1.4424
O ( 16): -1.6234 2.1418 0.0000
O ( 17): -2.2911 -0.0394 -1.3174
O ( 18): -0.0281 0.0021 -2.6674
O ( 19): 0.6437 2.3055 -1.4416
O ( 20): 0.0614 0.0669 0.0000
Ti ( 21): 1.8539 1.4022 0.0000
W ( 22): -0.9833 1.3894 1.6824
W ( 23): -1.9014 -1.3901 0.0000
W ( 24): 1.0249 -1.3118 -1.6819
W ( 25): 1.0249 -1.3118 1.6819
W ( 26): -0.9833 1.3894 -1.6824
H ( 27): 4.9274 1.5192 0.8941
H ( 28): 4.9274 1.5192 -0.8941
H ( 29): 5.4260 2.9795 0.0000
==================================================
Output text
1<comment class="example.output" id="nuclear.coordinates">
2 <module cmlx:lineCount="34" cmlx:templateRef="nuclear.coordinates">
3 <molecule id="coordinates.nmr">
4 <atomArray>
5 <atom id="a1" elementType="C" x3="4.7284" y3="2.1304" z3="0.0">
6 <scalar dataType="xsd:integer" dictRef="cc:serial">1</scalar>
7 <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
8 </atom>
9 <atom id="a2" elementType="O" x3="3.3981" y3="2.6699" z3="0.0">
10 <scalar dataType="xsd:integer" dictRef="cc:serial">2</scalar>
11 <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
12 </atom>
13 <atom id="a3" elementType="O" x3="1.6678" y3="-2.3615" z3="2.9062">
14 <scalar dataType="xsd:integer" dictRef="cc:serial">3</scalar>
15 <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
16 </atom>
17 <atom id="a4" elementType="O" x3="-3.2967" y3="-2.4238" z3="0.0">
18 <scalar dataType="xsd:integer" dictRef="cc:serial">4</scalar>
19 <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
20 </atom>
21 <atom id="a5" elementType="O" x3="-1.7912" y3="2.3132" z3="-2.9097">
22 <scalar dataType="xsd:integer" dictRef="cc:serial">5</scalar>
23 <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
24 </atom>
25 <atom id="a6" elementType="O" x3="-1.7912" y3="2.3132" z3="2.9097">
26 <scalar dataType="xsd:integer" dictRef="cc:serial">6</scalar>
27 <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
28 </atom>
29 <atom id="a7" elementType="O" x3="1.6678" y3="-2.3615" z3="-2.9062">
30 <scalar dataType="xsd:integer" dictRef="cc:serial">7</scalar>
31 <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
32 </atom>
33 <atom id="a8" elementType="O" x3="-0.0281" y3="0.0021" z3="2.6674">
34 <scalar dataType="xsd:integer" dictRef="cc:serial">8</scalar>
35 <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
36 </atom>
37 <atom id="a9" elementType="O" x3="-0.7233" y3="-2.1541" z3="1.3169">
38 <scalar dataType="xsd:integer" dictRef="cc:serial">9</scalar>
39 <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
40 </atom>
41 <atom id="a10" elementType="O" x3="1.5569" y3="-2.1452" z3="0.0">
42 <scalar dataType="xsd:integer" dictRef="cc:serial">10</scalar>
43 <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
44 </atom>
45 <atom id="a11" elementType="O" x3="2.3732" y3="-0.0232" z3="1.4424">
46 <scalar dataType="xsd:integer" dictRef="cc:serial">11</scalar>
47 <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
48 </atom>
49 <atom id="a12" elementType="O" x3="0.6437" y3="2.3055" z3="1.4416">
50 <scalar dataType="xsd:integer" dictRef="cc:serial">12</scalar>
51 <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
52 </atom>
53 <atom id="a13" elementType="O" x3="-2.2911" y3="-0.0394" z3="1.3174">
54 <scalar dataType="xsd:integer" dictRef="cc:serial">13</scalar>
55 <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
56 </atom>
57 <atom id="a14" elementType="O" x3="-0.7233" y3="-2.1541" z3="-1.3169">
58 <scalar dataType="xsd:integer" dictRef="cc:serial">14</scalar>
59 <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
60 </atom>
61 <atom id="a15" elementType="O" x3="2.3732" y3="-0.0232" z3="-1.4424">
62 <scalar dataType="xsd:integer" dictRef="cc:serial">15</scalar>
63 <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
64 </atom>
65 <atom id="a16" elementType="O" x3="-1.6234" y3="2.1418" z3="0.0">
66 <scalar dataType="xsd:integer" dictRef="cc:serial">16</scalar>
67 <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
68 </atom>
69 <atom id="a17" elementType="O" x3="-2.2911" y3="-0.0394" z3="-1.3174">
70 <scalar dataType="xsd:integer" dictRef="cc:serial">17</scalar>
71 <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
72 </atom>
73 <atom id="a18" elementType="O" x3="-0.0281" y3="0.0021" z3="-2.6674">
74 <scalar dataType="xsd:integer" dictRef="cc:serial">18</scalar>
75 <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
76 </atom>
77 <atom id="a19" elementType="O" x3="0.6437" y3="2.3055" z3="-1.4416">
78 <scalar dataType="xsd:integer" dictRef="cc:serial">19</scalar>
79 <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
80 </atom>
81 <atom id="a20" elementType="O" x3="0.0614" y3="0.0669" z3="0.0">
82 <scalar dataType="xsd:integer" dictRef="cc:serial">20</scalar>
83 <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
84 </atom>
85 <atom id="a21" elementType="Ti" x3="1.8539" y3="1.4022" z3="0.0">
86 <scalar dataType="xsd:integer" dictRef="cc:serial">21</scalar>
87 <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">22</scalar>
88 </atom>
89 <atom id="a22" elementType="W" x3="-0.9833" y3="1.3894" z3="1.6824">
90 <scalar dataType="xsd:integer" dictRef="cc:serial">22</scalar>
91 <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">74</scalar>
92 </atom>
93 <atom id="a23" elementType="W" x3="-1.9014" y3="-1.3901" z3="0.0">
94 <scalar dataType="xsd:integer" dictRef="cc:serial">23</scalar>
95 <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">74</scalar>
96 </atom>
97 <atom id="a24" elementType="W" x3="1.0249" y3="-1.3118" z3="-1.6819">
98 <scalar dataType="xsd:integer" dictRef="cc:serial">24</scalar>
99 <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">74</scalar>
100 </atom>
101 <atom id="a25" elementType="W" x3="1.0249" y3="-1.3118" z3="1.6819">
102 <scalar dataType="xsd:integer" dictRef="cc:serial">25</scalar>
103 <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">74</scalar>
104 </atom>
105 <atom id="a26" elementType="W" x3="-0.9833" y3="1.3894" z3="-1.6824">
106 <scalar dataType="xsd:integer" dictRef="cc:serial">26</scalar>
107 <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">74</scalar>
108 </atom>
109 <atom id="a27" elementType="H" x3="4.9274" y3="1.5192" z3="0.8941">
110 <scalar dataType="xsd:integer" dictRef="cc:serial">27</scalar>
111 <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
112 </atom>
113 <atom id="a28" elementType="H" x3="4.9274" y3="1.5192" z3="-0.8941">
114 <scalar dataType="xsd:integer" dictRef="cc:serial">28</scalar>
115 <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
116 </atom>
117 <atom id="a29" elementType="H" x3="5.426" y3="2.9795" z3="0.0">
118 <scalar dataType="xsd:integer" dictRef="cc:serial">29</scalar>
119 <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
120 </atom>
121 </atomArray>
122 <formula formalCharge="0" concise="C 1 H 3 O 19 Ti 1 W 5">
123 <atomArray elementType="C H O Ti W" count="1.0 3.0 19.0 1.0 5.0" />
124 </formula>
125 <bondArray>
126 <bond atomRefs2="a1 a2" id="a1_a2" order="S" />
127 <bond atomRefs2="a1 a27" id="a1_a27" order="S" />
128 <bond atomRefs2="a1 a28" id="a1_a28" order="S" />
129 <bond atomRefs2="a1 a29" id="a1_a29" order="S" />
130 <bond atomRefs2="a2 a21" id="a2_a21" order="S" />
131 <bond atomRefs2="a3 a25" id="a3_a25" order="S" />
132 <bond atomRefs2="a4 a23" id="a4_a23" order="S" />
133 <bond atomRefs2="a5 a26" id="a5_a26" order="S" />
134 <bond atomRefs2="a6 a22" id="a6_a22" order="S" />
135 <bond atomRefs2="a7 a24" id="a7_a24" order="S" />
136 <bond atomRefs2="a8 a22" id="a8_a22" order="S" />
137 <bond atomRefs2="a8 a25" id="a8_a25" order="S" />
138 <bond atomRefs2="a9 a23" id="a9_a23" order="S" />
139 <bond atomRefs2="a9 a25" id="a9_a25" order="S" />
140 <bond atomRefs2="a10 a24" id="a10_a24" order="S" />
141 <bond atomRefs2="a10 a25" id="a10_a25" order="S" />
142 <bond atomRefs2="a11 a21" id="a11_a21" order="S" />
143 <bond atomRefs2="a11 a25" id="a11_a25" order="S" />
144 <bond atomRefs2="a12 a21" id="a12_a21" order="S" />
145 <bond atomRefs2="a12 a22" id="a12_a22" order="S" />
146 <bond atomRefs2="a13 a22" id="a13_a22" order="S" />
147 <bond atomRefs2="a13 a23" id="a13_a23" order="S" />
148 <bond atomRefs2="a14 a23" id="a14_a23" order="S" />
149 <bond atomRefs2="a14 a24" id="a14_a24" order="S" />
150 <bond atomRefs2="a15 a21" id="a15_a21" order="S" />
151 <bond atomRefs2="a15 a24" id="a15_a24" order="S" />
152 <bond atomRefs2="a16 a22" id="a16_a22" order="S" />
153 <bond atomRefs2="a16 a26" id="a16_a26" order="S" />
154 <bond atomRefs2="a17 a23" id="a17_a23" order="S" />
155 <bond atomRefs2="a17 a26" id="a17_a26" order="S" />
156 <bond atomRefs2="a18 a24" id="a18_a24" order="S" />
157 <bond atomRefs2="a18 a26" id="a18_a26" order="S" />
158 <bond atomRefs2="a19 a21" id="a19_a21" order="S" />
159 <bond atomRefs2="a19 a26" id="a19_a26" order="S" />
160 <bond atomRefs2="a20 a21" id="a20_a21" order="S" />
161 <bond atomRefs2="a20 a22" id="a20_a22" order="S" />
162 <bond atomRefs2="a20 a23" id="a20_a23" order="S" />
163 <bond atomRefs2="a20 a24" id="a20_a24" order="S" />
164 <bond atomRefs2="a20 a25" id="a20_a25" order="S" />
165 <bond atomRefs2="a20 a26" id="a20_a26" order="S" />
166 <bond atomRefs2="a21 a22" id="a21_a22" order="S" />
167 <bond atomRefs2="a21 a24" id="a21_a24" order="S" />
168 <bond atomRefs2="a21 a25" id="a21_a25" order="S" />
169 <bond atomRefs2="a21 a26" id="a21_a26" order="S" />
170 <bond atomRefs2="a22 a23" id="a22_a23" order="S" />
171 <bond atomRefs2="a22 a25" id="a22_a25" order="S" />
172 <bond atomRefs2="a22 a26" id="a22_a26" order="S" />
173 <bond atomRefs2="a23 a24" id="a23_a24" order="S" />
174 <bond atomRefs2="a23 a25" id="a23_a25" order="S" />
175 <bond atomRefs2="a23 a26" id="a23_a26" order="S" />
176 <bond atomRefs2="a24 a25" id="a24_a25" order="S" />
177 <bond atomRefs2="a24 a26" id="a24_a26" order="S" />
178 </bondArray>
179 <property dictRef="cml:molmass">
180 <scalar dataType="xsd:double" units="unit:dalton">1286.09012</scalar>
181 </property>
182 </molecule>
183 </module>
184 </comment>
Template definition
1<record repeat="3" />
2<record id="atom" makeArray="true" repeat="*">{A,cc:elementType}\({I,cc:serial}\):{F,cc:x3}{F,cc:y3}{F,cc:z3}</record>
3<transform process="createMolecule" xpath=".//cml:list[@cmlx:templateRef='atom']/cml:array" id="coordinates.nmr" />
4<transform process="pullup" xpath=".//cml:molecule[@id='coordinates.nmr']" />
5<transform process="delete" xpath=".//cml:list[count(*)=0]" />
6<transform process="delete" xpath=".//cml:list[count(*)=0]" />