Guanine
From ScientificWiki
Contents |
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b3lyp/6-31g*
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Cartesian Coordinates
N -0.756 -1.496 0.000 C 0.606 -1.662 0.000 N 1.459 -0.661 0.000 C 0.840 0.546 0.000 C -0.524 0.844 0.000 C -1.468 -0.242 0.000 O -2.687 -0.255 0.000 N -0.734 2.211 0.000 C 0.466 2.726 0.000 N 1.465 1.766 0.000 H 2.464 1.912 0.000 H 0.699 3.783 0.000 N 1.083 -2.939 0.000 H 2.082 -3.065 0.000 H 0.485 -3.748 0.000 H -1.373 -2.300 0.000
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Internal Coordinates
Bond 1 2 1.373 Bond 1 6 1.442 Bond 1 16 1.014 Bond 2 3 1.315 Bond 2 13 1.363 Bond 3 4 1.357 Bond 4 5 1.396 Bond 4 10 1.371 Bond 5 6 1.439 Bond 5 8 1.383 Bond 6 7 1.218 Bond 8 9 1.307 Bond 9 10 1.385 Bond 9 12 1.082 Bond 10 11 1.010 Bond 13 14 1.008 Bond 13 15 1.006 Angle 1 2 3 123.47 Angle 1 2 13 117.43 Angle 1 6 5 109.40 Angle 1 6 7 118.98 Angle 2 1 6 126.56 Angle 2 1 16 120.51 Angle 2 3 4 112.41 Angle 2 13 14 117.64 Angle 2 13 15 123.09 Angle 3 2 13 119.10 Angle 3 4 5 129.47 Angle 3 4 10 125.72 Angle 4 5 6 118.69 Angle 4 5 8 111.05 Angle 4 10 9 106.77 Angle 4 10 11 125.45 Angle 5 4 10 104.81 Angle 5 6 7 131.61 Angle 5 8 9 104.50 Angle 6 1 16 112.94 Angle 6 5 8 130.26 Angle 8 9 10 112.87 Angle 8 9 12 125.64 Angle 9 10 11 127.77 Angle 10 9 12 121.49 Angle 14 13 15 119.26 Dihedral 1 2 3 4 0.00 Dihedral 1 2 13 14 180.00 Dihedral 1 2 13 15 0.00 Dihedral 1 6 5 4 0.00 Dihedral 1 6 5 8 180.00 Dihedral 2 1 6 5 0.00 Dihedral 2 1 6 7 180.00 Dihedral 2 3 4 5 0.00 Dihedral 2 3 4 10 180.00 Dihedral 3 2 1 6 0.00 Dihedral 3 2 1 16 180.00 Dihedral 3 2 13 14 0.00 Dihedral 3 2 13 15 180.00 Dihedral 3 4 5 6 0.00 Dihedral 3 4 5 8 180.00 Dihedral 3 4 10 9 180.00 Dihedral 3 4 10 11 0.00 Dihedral 4 3 2 13 180.00 Dihedral 4 5 6 7 180.00 Dihedral 4 5 8 9 0.00 Dihedral 4 10 9 8 0.00 Dihedral 4 10 9 12 180.00 Dihedral 5 4 10 9 0.00 Dihedral 5 4 10 11 180.00 Dihedral 5 6 1 16 180.00 Dihedral 5 8 9 10 0.00 Dihedral 5 8 9 12 180.00 Dihedral 6 1 2 13 180.00 Dihedral 6 5 4 10 180.00 Dihedral 6 5 8 9 180.00 Dihedral 7 6 1 16 0.00 Dihedral 7 6 5 8 0.00 Dihedral 8 5 4 10 0.00 Dihedral 8 9 10 11 180.00 Dihedral 11 10 9 12 0.00 Dihedral 13 2 1 16 0.00
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Total Energy
E=-542.548796
