Accuracy
methyl triphosphate
1451 Methyl triphosphate
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Geometry predicted using PM7
ΔHf: -637.3 kcal/mol, REF: Estimated from DGauss results of DFT calculations, using the B88-PW91 functional and the DZVP basis set, in CAChe 6.0, Fujitsu Ltd, 2003.
Methyl triphosphate
H=-637.3 HR=PW91D
O 0.00000000 +0 0.0000000 +0 0.0000000 +0 0 0 0
P 1.57669587 +1 0.0000000 +0 0.0000000 +0 1 0 0
O 1.59185339 +1 108.9973396 +1 0.0000000 +0 2 1 0
P 1.56668224 +1 148.0364449 +1 83.1933739 +1 3 2 1
O 1.58835669 +1 114.6835385 +1 -45.5018466 +1 4 3 2
P 1.56277925 +1 152.9434836 +1 -18.8958068 +1 5 4 3
O 1.60294512 +1 109.0662533 +1 49.4463989 +1 6 5 4
O 1.45169691 +1 107.7546194 +1 129.7660926 +1 6 5 7
O 1.59405392 +1 103.9479476 +1 128.3124741 +1 6 5 8
O 1.59742790 +1 104.5193300 +1 104.9448561 +1 4 3 5
O 1.44418358 +1 108.9016337 +1 126.0610264 +1 4 3 10
O 1.59709343 +1 101.5245247 +1 114.8786933 +1 2 1 3
O 1.44934006 +1 112.9910187 +1 128.2457111 +1 2 1 12
C 1.43840248 +1 122.0143931 +1 69.5436625 +1 7 6 5
H 1.03646959 +1 109.0876876 +1 -56.6186560 +1 1 2 3
H 1.02997922 +1 107.1350807 +1 -163.2117329 +1 9 6 5
H 1.02643140 +1 109.0999068 +1 -148.9290552 +1 10 4 3
H 1.02117275 +1 109.0985978 +1 -171.4219143 +1 12 2 1
H 1.09919460 +1 115.2480327 +1 -54.7737492 +1 14 7 6
H 1.09811255 +1 111.8013983 +1 127.0848078 +1 14 7 19
H 1.10464147 +1 99.8874610 +1 116.3356556 +1 14 7 20