| blob | 95004f375836fca1b6c7940cf888d7374a3e58b1 |
1 ; Octa Phosphate h2p8o25(5-)
2 ; Anton Feenstra, June 23 '95
3 ; based on ab-initio full geometry opt. by Gaussian '92 on tetra phosphate
4 ; charge densities by Gaussian '92
5 ; Gaussian '92 output manually symmetrized and muliplied (and adjusted)
6 ;
7 ; 4 5 8 9 12 13 16 17 20 21 24 25 28 29 32 33
8 ; \ / \ / \ / \ / \ / \ / \ / \ /
9 ; 1 7 11 15 19 23 27 31
10 ; / \ / \ / \ / \ / \ / \ / \ / \
11 ; 3-2 6 10 14 18 22 26 30 34-35
12 ;
13 ; * * * * * * *
14 ; OM OM*OM OM*OM OM*OM OM*OM OM*OM OM*OM OM*OM OM
15 ; \ / * \ / * \ / * \ / * \ / * \ / * \ / * \ /
16 ; P1 * P2 * P2 * P2 * * P2 * P2 * P2 * P1
17 ; / \ / \ / \ / \ / \ / \ / \ / \
18 ; HO-OA *OS1 *OS2 *OS2 *OS2* OS2* OS2* OS1* OA-HO
19 ; * * * * * * * *
20 ; 1 * 2 * 3 * 4 * 5 * 6 * 7 * 8 * 9
21 ;
22 ; charge groups (see * above)
23 ; [HPO3] [PO3] [PO3] .. [O] .. [PO3] [PO3] [PO3H]
24 ; -0.59 -0.97 -0.97 .. -0.88 .. -0.97 -0.97 -0.59
25 ;
26 ; bond-lengths: angles: dihedrals:
27 ; P-OM 0.155 OA-P-OS 97 H-OA-P-OS 3
28 ; P-OS 0.165 OS-P-OS 102 OA-P-OS-P -19
29 ; P-OA 0.164 OS-P-OM 109 OS-P-OS-P -222 / -147
30 ; OA-H 0.101 OA-P-OM 110
32 ; !!! ATTENTION: file has not (yet) been tested in simulation !!!
34 [ moleculetype ]
35 ; name nrexcl
36 h2p8o25 3
38 [ atoms ]
39 ; nr type resnr residu atom cgnr charge mass
40 1 P 1 PI P1 1 1.85
41 2 OA 1 PI O2 1 -1.02
42 3 HO 1 PI H3 1 0.58
43 4 OM 1 PI O4 1 -1.0
44 5 OM 1 PI O5 1 -1.0
45 6 OS 1 PI O6 2 -0.92
46 7 P 1 PI P7 2 1.95
47 8 OM 1 PI O8 2 -1.0
48 9 OM 1 PI O9 2 -1.0
49 10 OS 1 PI O10 3 -0.88
50 11 P 1 PI P11 3 1.95
51 12 OM 1 PI O12 3 -1.0
52 13 OM 1 PI O13 3 -1.0
53 14 OS 1 PI O14 4 -0.88
54 15 P 1 PI P15 4 1.95
55 16 OM 1 PI O16 4 -1.0
56 17 OM 1 PI O17 4 -1.0
57 18 OS 1 PI O18 5 -0.88
58 19 P 1 PI P19 6 1.95
59 20 OM 1 PI O20 6 -1.0
60 21 OM 1 PI O21 6 -1.0
61 22 OS 1 PI O22 6 -0.88
62 23 P 1 PI P23 7 1.95
63 24 OM 1 PI O24 7 -1.0
64 25 OM 1 PI O25 7 -1.0
65 26 OS 1 PI O26 7 -0.88
66 27 P 1 PI P27 8 1.95
67 28 OM 1 PI O28 8 -1.0
68 29 OM 1 PI O29 8 -1.0
69 30 OS 1 PI O30 8 -0.92
70 31 P 1 PI P31 9 1.85
71 32 OM 1 PI O32 9 -1.0
72 33 OM 1 PI O33 9 -1.0
73 34 OA 1 PI O34 9 -1.02
74 35 HO 1 PI H35 9 0.58
76 [ bonds ]
77 ; ai aj funct c0 c1
78 2 1 1 0.164
79 3 2 1 0.101
80 4 1 1 0.155
81 5 1 1 0.155
82 6 1 1 0.165
83 7 6 1 0.165
84 8 7 1 0.155
85 9 7 1 0.155
86 10 7 1 0.165
87 11 10 1 0.165
88 12 11 1 0.155
89 13 11 1 0.155
90 14 11 1 0.165
91 15 14 1 0.165
92 16 15 1 0.155
93 17 15 1 0.155
94 18 15 1 0.165
95 19 18 1 0.165
96 20 19 1 0.155
97 21 19 1 0.155
98 22 19 1 0.165
99 23 22 1 0.165
100 24 23 1 0.155
101 25 23 1 0.155
102 26 23 1 0.165
103 27 26 1 0.165
104 28 27 1 0.155
105 29 27 1 0.155
106 30 27 1 0.165
107 31 30 1 0.165
108 32 31 1 0.155
109 33 31 1 0.155
110 34 31 1 0.164
111 35 34 1 0.101
113 [ angles ]
114 ; ai aj ak funct c0 c1
115 1 2 3 1 113.0
116 1 6 7 1 137.0 400
117 2 1 4 1 110.0
118 2 1 5 1 110.0
119 2 1 6 1 97.0
120 4 1 5 1 118.0
121 4 1 6 1 109.0
122 5 1 6 1 109.0
123 6 7 8 1 109.0
124 6 7 9 1 109.0
125 6 7 10 1 102.0
126 7 10 11 1 147.0 400
127 8 7 9 1 118.0
128 8 7 10 1 109.0
129 9 7 10 1 109.0
130 10 11 12 1 109.0
131 10 11 13 1 109.0
132 10 11 14 1 102.0
133 11 14 15 1 147.0 400
134 12 11 13 1 118.0
135 12 11 14 1 109.0
136 13 11 14 1 109.0
137 14 15 16 1 109.0
138 14 15 17 1 109.0
139 14 15 18 1 102.0
140 15 18 19 1 147.0 400
141 16 15 17 1 118.0
142 16 15 18 1 109.0
143 17 15 18 1 109.0
144 18 19 20 1 109.0
145 18 19 21 1 109.0
146 18 19 22 1 102.0
147 19 22 23 1 147.0 400
148 20 19 21 1 118.0
149 20 19 22 1 109.0
150 21 19 22 1 109.0
151 22 23 24 1 109.0
152 22 23 25 1 109.0
153 22 23 26 1 102.0
154 23 26 27 1 147.0 400
155 24 23 25 1 118.0
156 24 23 26 1 109.0
157 25 23 26 1 109.0
158 26 27 28 1 109.0
159 26 27 29 1 109.0
160 26 27 30 1 102.0
161 27 30 31 1 137.0 400
162 28 27 29 1 118.0
163 28 27 30 1 109.0
164 29 27 30 1 109.0
165 30 31 32 1 109.0
166 30 31 33 1 109.0
167 30 31 34 1 97.0
168 31 34 35 1 113.0
169 32 31 33 1 118.0
170 32 31 34 1 110.0
171 33 31 34 1 110.0
173 [ dihedrals ]
174 ; ai aj ak al funct c0 c1 c2
175 6 1 2 3 1 ; 3
176 7 6 1 2 1 -19 3.0 3
177 10 7 6 1 1 -222 3.0 3
178 11 10 7 6 1 -147 3.0 3
179 14 11 10 7 1 -222 3.0 3
180 15 14 11 10 1 -147 3.0 3
181 18 15 14 11 1 -222 3.0 3
182 19 18 15 14 1 -147 3.0 3
183 22 19 18 15 1 -147 3.0 3
184 23 22 19 18 1 -222 3.0 3
185 26 23 22 19 1 -147 3.0 3
186 27 26 23 22 1 -222 3.0 3
187 30 27 26 23 1 -147 3.0 3
188 31 30 27 26 1 -222 3.0 3
189 34 31 30 27 1 -19 3.0 3
190 35 34 31 30 1 ; 3