PM7 Accuracy
Date:Mon Feb 11 04:20:05 2019
cysteine
2164 Cysteine
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ΔHf: -86.1 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.
PM7
Cysteine
HR=PW91D H=-86.1
H 0.00000000 +0 0.0000000 +0 0.0000000 +0 0 0 0
N 1.00834669 +1 0.0000000 +0 0.0000000 +0 1 0 0
C 1.46567401 +1 112.7066991 +1 0.0000000 +0 2 1 0
C 1.52827456 +1 106.7224883 +1 -171.0708802 +1 3 2 1
O 1.19821054 +1 128.3638152 +1 120.4326542 +1 4 3 2
C 1.53892119 +1 116.0852827 +1 69.6167081 +1 3 2 1
S 1.83431031 +1 109.4093764 +1 -67.5976046 +1 6 3 2
H 1.00931768 +1 109.7576868 +1 126.1545620 +1 2 1 3
H 1.10726666 +1 110.4783802 +1 172.1546942 +1 6 3 2
H 1.10633228 +1 110.4290430 +1 54.8120256 +1 6 3 2
H 1.13005157 +1 107.9774295 +1 -55.6849559 +1 3 2 1
O 1.35825707 +1 109.9996404 +1 -61.9561608 +1 4 3 2
H 0.98930438 +1 113.7843915 +1 178.5487903 +1 12 4 3
H 1.33918752 +1 99.5346388 +1 158.0179692 +1 7 6 3