MJB
Bonds
First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
C4 | C5 | sing | 1.53Å | 1.56Å | |
C4 | N3 | sing | 1.47Å | 1.52Å | |
O9 | C8 | sing | 1.43Å | 1.41Å | |
C5 | N6 | sing | 1.47Å | 1.52Å | |
C8 | C7 | sing | 1.53Å | 1.54Å | |
C7 | N3 | sing | 1.47Å | 1.47Å | |
N3 | C2 | sing | 1.47Å | 1.53Å | |
N6 | C1 | sing | 1.47Å | 1.49Å | |
C2 | C1 | sing | 1.53Å | 1.53Å | |
C4 | H1 | sing | 1.09Å | 1.10Å | |
C4 | H2 | sing | 1.09Å | 1.10Å | |
C5 | H3 | sing | 1.09Å | 1.10Å | |
C5 | H4 | sing | 1.09Å | 1.10Å | |
C8 | H5 | sing | 1.09Å | 1.10Å | |
C8 | H6 | sing | 1.09Å | 1.10Å | |
N6 | H7 | sing | 1.01Å | 1.00Å | |
C2 | H9 | sing | 1.09Å | 1.10Å | |
C2 | H10 | sing | 1.09Å | 1.10Å | |
C7 | H12 | sing | 1.09Å | 1.10Å | |
C7 | H13 | sing | 1.09Å | 1.10Å | |
O9 | H14 | sing | 0.97Å | 0.95Å | |
C1 | H15 | sing | 1.09Å | 1.10Å | |
C1 | H16 | sing | 1.09Å | 1.10Å |
Angles
First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
C5 | C4 | N3 | 117.8° | 109.4° |
C4 | C5 | N6 | 114.0° | 109.4° |
C5 | C4 | H1 | 107.4° | 109.5° |
C5 | C4 | H2 | 107.4° | 109.5° |
C4 | C5 | H3 | 108.3° | 109.5° |
C4 | C5 | H4 | 108.3° | 109.5° |
C4 | N3 | C7 | 107.9° | 111.0° |
C4 | N3 | C2 | 119.9° | 110.9° |
N3 | C4 | H1 | 107.4° | 109.5° |
N3 | C4 | H2 | 107.4° | 109.5° |
O9 | C8 | C7 | 112.8° | 109.4° |
O9 | C8 | H5 | 108.6° | 109.5° |
O9 | C8 | H6 | 108.6° | 109.5° |
C8 | O9 | H14 | 109.5° | 114.0° |
C5 | N6 | C1 | 115.4° | 110.9° |
N6 | C5 | H3 | 108.3° | 109.5° |
N6 | C5 | H4 | 108.3° | 109.5° |
C5 | N6 | H7 | 108.0° | 111.0° |
C8 | C7 | N3 | 110.0° | 109.5° |
C7 | C8 | H5 | 108.6° | 109.5° |
C7 | C8 | H6 | 108.6° | 109.5° |
C8 | C7 | H12 | 109.4° | 109.5° |
C8 | C7 | H13 | 109.3° | 109.5° |
C7 | N3 | C2 | 111.6° | 111.1° |
N3 | C7 | H12 | 109.3° | 109.5° |
N3 | C7 | H13 | 109.3° | 109.5° |
N3 | C2 | C1 | 113.8° | 109.4° |
N3 | C2 | H9 | 108.4° | 109.5° |
N3 | C2 | H10 | 108.4° | 109.4° |
N6 | C1 | C2 | 117.5° | 109.4° |
C1 | N6 | H7 | 108.0° | 111.1° |
N6 | C1 | H15 | 107.4° | 109.4° |
N6 | C1 | H16 | 107.4° | 109.5° |
C1 | C2 | H9 | 108.4° | 109.5° |
C1 | C2 | H10 | 108.4° | 109.5° |
C2 | C1 | H15 | 107.4° | 109.5° |
C2 | C1 | H16 | 107.4° | 109.5° |
H1 | C4 | H2 | 109.5° | 109.5° |
H3 | C5 | H4 | 109.5° | 109.4° |
H5 | C8 | H6 | 109.5° | 109.5° |
H9 | C2 | H10 | 109.4° | 109.5° |
H12 | C7 | H13 | 109.5° | 109.5° |
H15 | C1 | H16 | 109.5° | 109.5° |
Dihedrals
First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
C5 | C4 | N3 | H1 | 121.2° | 120.0° |
C5 | C4 | N3 | H2 | 121.2° | 119.9° |
C4 | C5 | N6 | H3 | 120.7° | 120.0° |
C4 | C5 | N6 | H4 | 120.7° | 120.0° |
C5 | C4 | N3 | C7 | 158.1° | 176.8° |
C5 | C4 | N3 | C2 | 28.9° | 59.2° |
C4 | C5 | N6 | C1 | 37.9° | 59.3° |
C5 | C4 | H1 | H2 | 116.2° | 120.0° |
C4 | C5 | H3 | H4 | 117.9° | 120.0° |
C4 | C5 | N6 | H7 | 158.7° | 64.6° |
N3 | C4 | C5 | N6 | 0.9° | 58.4° |
C4 | N3 | C7 | C8 | 136.2° | 170.0° |
C4 | N3 | C7 | C2 | 133.7° | 123.8° |
C4 | N3 | C2 | C1 | 16.9° | 59.3° |
N3 | C4 | H1 | H2 | 116.2° | 120.1° |
N3 | C4 | C5 | H3 | 121.6° | 178.4° |
N3 | C4 | C5 | H4 | 119.8° | 61.6° |
C4 | N3 | C2 | H9 | 137.5° | 179.3° |
C4 | N3 | C2 | H10 | 103.8° | 60.7° |
C4 | N3 | C7 | H12 | 103.7° | 70.0° |
C4 | N3 | C7 | H13 | 16.1° | 50.0° |
O9 | C8 | C7 | H5 | 120.5° | 120.0° |
O9 | C8 | C7 | H6 | 120.5° | 120.0° |
O9 | C8 | C7 | N3 | 151.7° | 65.0° |
O9 | C8 | H5 | H6 | 118.5° | 120.0° |
O9 | C8 | C7 | H12 | 88.2° | 175.0° |
O9 | C8 | C7 | H13 | 31.7° | 55.0° |
C5 | N6 | C1 | H7 | 120.9° | 123.9° |
C5 | N6 | C1 | C2 | 51.7° | 59.4° |
N6 | C5 | C4 | H1 | 122.1° | 178.4° |
N6 | C5 | C4 | H2 | 120.3° | 61.6° |
N6 | C5 | H3 | H4 | 117.9° | 120.1° |
C5 | N6 | C1 | H15 | 69.4° | 179.3° |
C5 | N6 | C1 | H16 | 172.9° | 60.7° |
C8 | C7 | N3 | H12 | 120.1° | 120.0° |
C8 | C7 | N3 | H13 | 120.1° | 120.0° |
C8 | C7 | N3 | C2 | 90.2° | 66.2° |
C7 | C8 | H5 | H6 | 118.5° | 120.0° |
C8 | C7 | H12 | H13 | 119.8° | 120.0° |
C7 | C8 | O9 | H14 | 180.0° | 180.0° |
C7 | N3 | C2 | C1 | 144.4° | 176.8° |
C7 | N3 | C4 | H1 | 80.7° | 56.8° |
C7 | N3 | C4 | H2 | 36.9° | 63.3° |
N3 | C7 | C8 | H5 | 31.2° | 175.0° |
N3 | C7 | C8 | H6 | 87.8° | 55.0° |
C7 | N3 | C2 | H9 | 95.0° | 56.8° |
C7 | N3 | C2 | H10 | 23.7° | 63.2° |
N3 | C7 | H12 | H13 | 119.7° | 120.0° |
N3 | C2 | C1 | N6 | 22.8° | 58.4° |
N3 | C2 | C1 | H9 | 120.7° | 120.0° |
N3 | C2 | C1 | H10 | 120.7° | 119.9° |
C2 | N3 | C4 | H1 | 150.1° | 179.2° |
C2 | N3 | C4 | H2 | 92.3° | 60.7° |
N3 | C2 | H9 | H10 | 118.1° | 120.0° |
C2 | N3 | C7 | H12 | 30.0° | 53.8° |
C2 | N3 | C7 | H13 | 149.8° | 173.8° |
N3 | C2 | C1 | H15 | 98.4° | 178.4° |
N3 | C2 | C1 | H16 | 143.9° | 61.6° |
N6 | C1 | C2 | H15 | 121.1° | 119.9° |
N6 | C1 | C2 | H16 | 121.2° | 120.0° |
C1 | N6 | C5 | H3 | 82.8° | 179.3° |
C1 | N6 | C5 | H4 | 158.5° | 60.6° |
N6 | C1 | C2 | H9 | 97.9° | 178.4° |
N6 | C1 | C2 | H10 | 143.4° | 61.5° |
N6 | C1 | H15 | H16 | 116.4° | 120.0° |
C2 | C1 | N6 | H7 | 172.6° | 64.5° |
C1 | C2 | H9 | H10 | 118.0° | 120.1° |
C2 | C1 | H15 | H16 | 116.4° | 120.1° |
H1 | C4 | C5 | H3 | 117.2° | 61.6° |
H1 | C4 | C5 | H4 | 1.4° | 58.4° |
H2 | C4 | C5 | H3 | 0.4° | 58.4° |
H2 | C4 | C5 | H4 | 119.0° | 178.4° |
H3 | C5 | N6 | H7 | 38.1° | 55.4° |
H4 | C5 | N6 | H7 | 80.6° | 175.4° |
H5 | C8 | C7 | H12 | 151.3° | 55.0° |
H5 | C8 | C7 | H13 | 88.8° | 65.0° |
H5 | C8 | O9 | H14 | 59.5° | 60.0° |
H6 | C8 | C7 | H12 | 32.3° | 65.0° |
H6 | C8 | C7 | H13 | 152.1° | 175.0° |
H6 | C8 | O9 | H14 | 59.5° | 60.1° |
H7 | N6 | C1 | H15 | 51.5° | 55.4° |
H7 | N6 | C1 | H16 | 66.2° | 175.4° |
H9 | C2 | C1 | H15 | 141.0° | 61.7° |
H9 | C2 | C1 | H16 | 23.3° | 58.4° |
H10 | C2 | C1 | H15 | 22.3° | 58.4° |
H10 | C2 | C1 | H16 | 95.4° | 178.5° |