9U3
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C2 | N1 | sing | 1.47Å | 1.52Å | |
| C1 | N1 | sing | 1.47Å | 1.51Å | |
| N1 | C4 | sing | 1.47Å | 1.50Å | |
| C7 | N6 | sing | 1.47Å | 1.47Å | |
| C4 | C5 | sing | 1.53Å | 1.48Å | |
| N6 | C5 | sing | 1.47Å | 1.49Å | |
| N6 | C8 | sing | 1.47Å | 1.47Å | |
| C2 | H1 | sing | 1.09Å | 1.10Å | |
| C2 | H2 | sing | 1.09Å | 1.10Å | |
| C2 | H3 | sing | 1.09Å | 1.10Å | |
| C5 | H4 | sing | 1.09Å | 1.10Å | |
| C5 | H5 | sing | 1.09Å | 1.10Å | |
| C7 | H6 | sing | 1.09Å | 1.10Å | |
| C7 | H7 | sing | 1.09Å | 1.10Å | |
| C7 | H8 | sing | 1.09Å | 1.10Å | |
| C1 | H9 | sing | 1.09Å | 1.10Å | |
| C1 | H10 | sing | 1.09Å | 1.10Å | |
| C1 | H11 | sing | 1.09Å | 1.10Å | |
| C4 | H13 | sing | 1.09Å | 1.10Å | |
| C4 | H14 | sing | 1.09Å | 1.10Å | |
| C8 | H16 | sing | 1.09Å | 1.10Å | |
| C8 | H17 | sing | 1.09Å | 1.10Å | |
| C8 | H18 | sing | 1.09Å | 1.10Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C2 | N1 | C1 | 113.9° | 111.0° |
| C2 | N1 | C4 | 112.5° | 111.0° |
| N1 | C2 | H1 | 109.5° | 109.5° |
| N1 | C2 | H2 | 109.5° | 109.5° |
| N1 | C2 | H3 | 109.4° | 109.5° |
| C1 | N1 | C4 | 111.3° | 111.0° |
| N1 | C1 | H9 | 109.5° | 109.4° |
| N1 | C1 | H10 | 109.5° | 109.5° |
| N1 | C1 | H11 | 109.5° | 109.5° |
| N1 | C4 | C5 | 123.7° | 109.5° |
| N1 | C4 | H13 | 105.8° | 109.5° |
| N1 | C4 | H14 | 105.8° | 109.5° |
| C7 | N6 | C5 | 108.7° | 111.0° |
| C7 | N6 | C8 | 105.4° | 111.0° |
| N6 | C7 | H6 | 109.5° | 109.4° |
| N6 | C7 | H7 | 109.5° | 109.5° |
| N6 | C7 | H8 | 109.5° | 109.5° |
| C4 | C5 | N6 | 119.2° | 109.5° |
| C4 | C5 | H4 | 107.0° | 109.5° |
| C4 | C5 | H5 | 107.0° | 109.4° |
| C5 | C4 | H13 | 105.8° | 109.4° |
| C5 | C4 | H14 | 105.8° | 109.5° |
| C5 | N6 | C8 | 112.5° | 111.0° |
| N6 | C5 | H4 | 107.0° | 109.5° |
| N6 | C5 | H5 | 107.0° | 109.5° |
| N6 | C8 | H16 | 109.5° | 109.4° |
| N6 | C8 | H17 | 109.5° | 109.5° |
| N6 | C8 | H18 | 109.4° | 109.5° |
| H1 | C2 | H2 | 109.4° | 109.5° |
| H1 | C2 | H3 | 109.5° | 109.4° |
| H2 | C2 | H3 | 109.5° | 109.4° |
| H4 | C5 | H5 | 109.4° | 109.5° |
| H6 | C7 | H7 | 109.4° | 109.5° |
| H6 | C7 | H8 | 109.5° | 109.5° |
| H7 | C7 | H8 | 109.4° | 109.5° |
| H9 | C1 | H10 | 109.4° | 109.5° |
| H9 | C1 | H11 | 109.5° | 109.5° |
| H10 | C1 | H11 | 109.5° | 109.5° |
| H13 | C4 | H14 | 109.5° | 109.5° |
| H16 | C8 | H17 | 109.5° | 109.5° |
| H16 | C8 | H18 | 109.4° | 109.5° |
| H17 | C8 | H18 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C2 | N1 | C1 | C4 | 128.4° | 124.0° |
| C2 | N1 | C4 | C5 | 36.6° | 66.0° |
| N1 | C2 | H1 | H2 | 120.0° | 120.1° |
| N1 | C2 | H1 | H3 | 120.0° | 120.0° |
| N1 | C2 | H2 | H3 | 120.0° | 120.0° |
| C2 | N1 | C1 | H9 | 180.0° | 64.0° |
| C2 | N1 | C1 | H10 | 60.0° | 176.0° |
| C2 | N1 | C1 | H11 | 60.0° | 56.0° |
| C2 | N1 | C4 | H13 | 85.3° | 54.0° |
| C2 | N1 | C4 | H14 | 158.5° | 173.9° |
| C1 | N1 | C4 | C5 | 92.6° | 170.0° |
| C1 | N1 | C2 | H1 | 180.0° | 59.9° |
| C1 | N1 | C2 | H2 | 60.0° | 180.0° |
| C1 | N1 | C2 | H3 | 60.0° | 60.0° |
| N1 | C1 | H9 | H10 | 120.0° | 120.0° |
| N1 | C1 | H9 | H11 | 120.0° | 120.0° |
| N1 | C1 | H10 | H11 | 120.0° | 120.0° |
| C1 | N1 | C4 | H13 | 145.5° | 70.0° |
| C1 | N1 | C4 | H14 | 29.4° | 49.9° |
| N1 | C4 | C5 | H13 | 121.9° | 120.0° |
| N1 | C4 | C5 | H14 | 121.9° | 120.0° |
| N1 | C4 | C5 | N6 | 73.9° | 180.0° |
| C4 | N1 | C2 | H1 | 52.2° | 176.0° |
| C4 | N1 | C2 | H2 | 67.8° | 56.0° |
| C4 | N1 | C2 | H3 | 172.2° | 64.0° |
| N1 | C4 | C5 | H4 | 47.5° | 59.9° |
| N1 | C4 | C5 | H5 | 164.7° | 60.0° |
| C4 | N1 | C1 | H9 | 51.6° | 60.0° |
| C4 | N1 | C1 | H10 | 171.6° | 59.9° |
| C4 | N1 | C1 | H11 | 68.4° | 180.0° |
| N1 | C4 | H13 | H14 | 113.6° | 120.0° |
| C7 | N6 | C5 | C4 | 75.7° | 66.0° |
| C7 | N6 | C5 | C8 | 116.3° | 124.0° |
| C7 | N6 | C5 | H4 | 45.7° | 54.0° |
| C7 | N6 | C5 | H5 | 162.9° | 174.0° |
| N6 | C7 | H6 | H7 | 120.0° | 119.9° |
| N6 | C7 | H6 | H8 | 120.0° | 120.0° |
| N6 | C7 | H7 | H8 | 120.0° | 120.0° |
| C7 | N6 | C8 | H16 | 180.0° | 64.0° |
| C7 | N6 | C8 | H17 | 60.0° | 176.0° |
| C7 | N6 | C8 | H18 | 60.0° | 56.0° |
| C4 | C5 | N6 | H4 | 121.4° | 120.0° |
| C4 | C5 | N6 | H5 | 121.4° | 120.0° |
| C4 | C5 | N6 | C8 | 168.0° | 170.0° |
| C4 | C5 | H4 | H5 | 115.6° | 119.9° |
| C5 | C4 | H13 | H14 | 113.6° | 120.0° |
| N6 | C5 | H4 | H5 | 115.6° | 120.0° |
| C5 | N6 | C7 | H6 | 180.0° | 60.1° |
| C5 | N6 | C7 | H7 | 60.0° | 180.0° |
| C5 | N6 | C7 | H8 | 60.0° | 60.0° |
| N6 | C5 | C4 | H13 | 164.2° | 60.0° |
| N6 | C5 | C4 | H14 | 48.0° | 60.0° |
| C5 | N6 | C8 | H16 | 61.7° | 60.0° |
| C5 | N6 | C8 | H17 | 178.3° | 60.0° |
| C5 | N6 | C8 | H18 | 58.3° | 180.0° |
| C8 | N6 | C5 | H4 | 70.6° | 70.0° |
| C8 | N6 | C5 | H5 | 46.6° | 50.0° |
| C8 | N6 | C7 | H6 | 59.2° | 64.0° |
| C8 | N6 | C7 | H7 | 179.2° | 56.0° |
| C8 | N6 | C7 | H8 | 60.8° | 176.0° |
| N6 | C8 | H16 | H17 | 120.0° | 120.0° |
| N6 | C8 | H16 | H18 | 120.0° | 120.0° |
| N6 | C8 | H17 | H18 | 120.0° | 120.0° |
| H1 | C2 | H2 | H3 | 120.0° | 119.9° |
| H4 | C5 | C4 | H13 | 74.4° | 60.0° |
| H4 | C5 | C4 | H14 | 169.4° | 180.0° |
| H5 | C5 | C4 | H13 | 42.8° | 180.0° |
| H5 | C5 | C4 | H14 | 73.4° | 60.0° |
| H6 | C7 | H7 | H8 | 120.0° | 120.1° |
| H9 | C1 | H10 | H11 | 120.0° | 120.0° |
| H16 | C8 | H17 | H18 | 120.0° | 120.0° |
