PM7 Accuracy
Date:Mon Feb 11 04:20:05 2019
aa_16_cys-cys r
2269 Cys-cys (Geo)
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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
Cys-cys
<> <><> <><><Phi> <><><> <><><Psi> GR=PW91D
C 0.00000000 +0 0.0000000 +0 0.0000000 +0 0 0 0
C 1.52397720 +1 0.0000000 +0 0.0000000 +0 1 0 0
N 1.45958444 +1 110.1092080 +1 0.0000000 +0 2 1 0
C 1.37370365 +1 119.6293152 +1 -151.4780880 +1 3 2 1
C 1.54506031 +1 117.2143430 +1 -177.5872477 +1 4 3 2
N 1.47232701 +1 109.4083874 +1 22.0183380 +1 5 4 3
H 1.12906643 +1 105.6814837 +1 -116.7476395 +1 5 4 6
H 2.17789411 +1 87.8099849 +1 -96.3650824 +1 5 4 7
H 1.76805288 +1 66.4293274 +1 -98.1237827 +1 8 5 4
H 1.00953369 +1 112.2165214 +1 -152.3070472 +1 6 5 4
H 2.74157449 +1 99.5120447 +1 -61.9921103 +1 8 5 9
C 1.53817000 +1 108.0988459 +1 121.3926301 +1 2 1 3
O 1.20174032 +1 126.8390013 +1 154.7577868 +1 1 2 3
S 1.82946464 +1 113.4915050 +1 71.9665850 +1 12 2 1
H 1.13795186 +1 108.6940698 +1 119.7426673 +1 2 1 12
H 1.10501686 +1 111.3332997 +1 -125.8624639 +1 12 2 14
H 1.11343972 +1 109.1024663 +1 -116.4755656 +1 12 2 16
H 1.01825907 +1 118.7574584 +1 -171.5334623 +1 3 2 4
H 1.34245361 +1 100.4016196 +1 -52.4880060 +1 14 12 2
H 1.00915637 +1 112.4118057 +1 -122.8356154 +1 6 5 10
O 1.35322684 +1 111.9515857 +1 177.0390492 +1 1 2 13
H 0.99119330 +1 113.8676305 +1 179.4923606 +1 21 1 2
C 1.11354977 +1 41.5090129 +1 27.3194470 +1 8 5 11
O 1.21461799 +1 121.5077021 +1 -178.1437004 +1 4 3 5
S 1.34007047 +1 63.2738763 +1 -23.9873582 +1 11 8 5