CCE
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| N1 | C2 | sing | 1.47Å | 1.47Å | |
| N1 | C8 | sing | 1.47Å | 1.48Å | |
| N1 | C9 | sing | 1.47Å | 1.49Å | |
| N1 | C10 | sing | 1.47Å | 1.48Å | |
| C2 | C3 | sing | 1.53Å | 1.53Å | |
| C2 | H2C1 | sing | 1.09Å | 1.12Å | |
| C2 | H2C2 | sing | 1.09Å | 1.11Å | |
| C3 | O4 | sing | 1.45Å | 1.44Å | |
| C3 | H3C1 | sing | 1.09Å | 1.12Å | |
| C3 | H3C2 | sing | 1.09Å | 1.12Å | |
| O4 | C5 | sing | 1.35Å | 1.47Å | |
| C5 | O7 | doub | 1.21Å | 1.21Å | |
| C5 | N6 | sing | 1.35Å | 1.33Å | |
| C8 | H8C1 | sing | 1.09Å | 1.11Å | |
| C8 | H8C2 | sing | 1.09Å | 1.12Å | |
| C8 | H8C3 | sing | 1.09Å | 1.12Å | |
| C9 | H9C1 | sing | 1.09Å | 1.11Å | |
| C9 | H9C2 | sing | 1.09Å | 1.11Å | |
| C9 | H9C3 | sing | 1.09Å | 1.12Å | |
| C10 | H101 | sing | 1.09Å | 1.11Å | |
| C10 | H102 | sing | 1.09Å | 1.12Å | |
| C10 | H103 | sing | 1.09Å | 1.11Å | |
| N6 | H6N1 | sing | 0.97Å | 1.02Å | |
| N6 | H6N2 | sing | 0.97Å | 1.02Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C2 | N1 | C8 | 112.2° | 109.4° |
| C2 | N1 | C9 | 109.6° | 109.5° |
| C2 | N1 | C10 | 107.2° | 109.5° |
| N1 | C2 | C3 | 114.8° | 109.5° |
| N1 | C2 | H2C1 | 110.3° | 109.5° |
| N1 | C2 | H2C2 | 110.3° | 109.5° |
| C8 | N1 | C9 | 110.7° | 109.5° |
| C8 | N1 | C10 | 107.2° | 109.5° |
| N1 | C8 | H8C1 | 112.2° | 109.5° |
| N1 | C8 | H8C2 | 111.2° | 109.5° |
| N1 | C8 | H8C3 | 111.2° | 109.4° |
| C9 | N1 | C10 | 109.9° | 109.5° |
| N1 | C9 | H9C1 | 109.6° | 109.5° |
| N1 | C9 | H9C2 | 112.2° | 109.5° |
| N1 | C9 | H9C3 | 112.2° | 109.5° |
| N1 | C10 | H101 | 107.2° | 109.5° |
| N1 | C10 | H102 | 113.1° | 109.5° |
| N1 | C10 | H103 | 113.1° | 109.5° |
| C3 | C2 | H2C1 | 110.3° | 109.5° |
| C3 | C2 | H2C2 | 110.3° | 109.5° |
| C2 | C3 | O4 | 110.4° | 109.5° |
| C2 | C3 | H3C1 | 111.9° | 109.5° |
| C2 | C3 | H3C2 | 111.9° | 109.5° |
| H2C1 | C2 | H2C2 | 100.0° | 109.4° |
| O4 | C3 | H3C1 | 111.9° | 109.4° |
| O4 | C3 | H3C2 | 111.9° | 109.5° |
| C3 | O4 | C5 | 121.5° | 120.0° |
| H3C1 | C3 | H3C2 | 98.5° | 109.5° |
| O4 | C5 | O7 | 117.1° | 120.0° |
| O4 | C5 | N6 | 121.0° | 120.0° |
| O7 | C5 | N6 | 121.9° | 120.0° |
| C5 | N6 | H6N1 | 121.0° | 120.0° |
| C5 | N6 | H6N2 | 121.9° | 120.0° |
| H8C1 | C8 | H8C2 | 111.2° | 109.5° |
| H8C1 | C8 | H8C3 | 111.2° | 109.5° |
| H8C2 | C8 | H8C3 | 99.1° | 109.4° |
| H9C1 | C9 | H9C2 | 112.2° | 109.4° |
| H9C1 | C9 | H9C3 | 112.2° | 109.5° |
| H9C2 | C9 | H9C3 | 98.2° | 109.5° |
| H101 | C10 | H102 | 113.1° | 109.4° |
| H101 | C10 | H103 | 113.1° | 109.5° |
| H102 | C10 | H103 | 97.4° | 109.4° |
| H6N1 | N6 | H6N2 | 117.1° | 120.0° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C2 | N1 | C8 | C9 | 122.8° | 120.0° |
| C2 | N1 | C8 | C10 | 117.4° | 120.0° |
| C2 | N1 | C9 | C10 | 117.5° | 120.0° |
| N1 | C2 | C3 | H2C1 | 125.3° | 120.0° |
| N1 | C2 | C3 | H2C2 | 125.3° | 120.0° |
| N1 | C2 | H2C1 | H2C2 | 116.1° | 120.0° |
| N1 | C2 | C3 | O4 | 178.4° | 67.8° |
| N1 | C2 | C3 | H3C1 | 56.3° | 172.3° |
| N1 | C2 | C3 | H3C2 | 53.1° | 52.3° |
| C2 | N1 | C8 | H8C1 | 180.0° | 60.0° |
| C2 | N1 | C8 | H8C2 | 54.8° | 60.0° |
| C2 | N1 | C8 | H8C3 | 54.7° | 180.0° |
| C2 | N1 | C9 | H9C1 | 180.0° | 170.2° |
| C2 | N1 | C9 | H9C2 | 54.7° | 50.2° |
| C2 | N1 | C9 | H9C3 | 54.7° | 69.8° |
| C2 | N1 | C10 | H101 | 180.0° | 60.0° |
| C2 | N1 | C10 | H102 | 54.7° | 60.0° |
| C2 | N1 | C10 | H103 | 54.7° | 180.0° |
| C8 | N1 | C9 | C10 | 118.2° | 120.0° |
| C8 | N1 | C2 | C3 | 50.2° | 55.1° |
| C8 | N1 | C2 | H2C1 | 175.5° | 175.1° |
| C8 | N1 | C2 | H2C2 | 75.1° | 64.9° |
| N1 | C8 | H8C1 | H8C2 | 125.2° | 120.1° |
| N1 | C8 | H8C1 | H8C3 | 125.3° | 120.0° |
| N1 | C8 | H8C2 | H8C3 | 117.1° | 119.9° |
| C8 | N1 | C9 | H9C1 | 55.8° | 69.8° |
| C8 | N1 | C9 | H9C2 | 179.0° | 170.2° |
| C8 | N1 | C9 | H9C3 | 69.5° | 50.2° |
| C8 | N1 | C10 | H101 | 59.4° | 60.0° |
| C8 | N1 | C10 | H102 | 65.9° | 180.0° |
| C8 | N1 | C10 | H103 | 175.3° | 60.0° |
| C9 | N1 | C2 | C3 | 73.2° | 64.9° |
| C9 | N1 | C2 | H2C1 | 52.1° | 55.2° |
| C9 | N1 | C2 | H2C2 | 161.6° | 175.1° |
| C9 | N1 | C8 | H8C1 | 57.2° | 59.9° |
| C9 | N1 | C8 | H8C2 | 68.0° | 180.0° |
| C9 | N1 | C8 | H8C3 | 177.5° | 60.0° |
| N1 | C9 | H9C1 | H9C2 | 125.3° | 120.0° |
| N1 | C9 | H9C1 | H9C3 | 125.3° | 120.0° |
| N1 | C9 | H9C2 | H9C3 | 118.1° | 120.0° |
| C9 | N1 | C10 | H101 | 61.0° | 180.0° |
| C9 | N1 | C10 | H102 | 173.8° | 60.0° |
| C9 | N1 | C10 | H103 | 64.3° | 60.0° |
| C10 | N1 | C2 | C3 | 167.6° | 175.1° |
| C10 | N1 | C2 | H2C1 | 67.1° | 64.9° |
| C10 | N1 | C2 | H2C2 | 42.4° | 55.1° |
| C10 | N1 | C8 | H8C1 | 62.6° | 180.0° |
| C10 | N1 | C8 | H8C2 | 172.1° | 60.0° |
| C10 | N1 | C8 | H8C3 | 62.7° | 60.0° |
| C10 | N1 | C9 | H9C1 | 62.5° | 50.2° |
| C10 | N1 | C9 | H9C2 | 62.8° | 69.8° |
| C10 | N1 | C9 | H9C3 | 172.2° | 170.2° |
| N1 | C10 | H101 | H102 | 125.3° | 120.0° |
| N1 | C10 | H101 | H103 | 125.3° | 120.1° |
| N1 | C10 | H102 | H103 | 119.0° | 120.0° |
| C3 | C2 | H2C1 | H2C2 | 116.1° | 120.0° |
| C2 | C3 | O4 | H3C1 | 125.2° | 120.0° |
| C2 | C3 | O4 | H3C2 | 125.3° | 120.0° |
| C2 | C3 | H3C1 | H3C2 | 117.8° | 120.0° |
| C2 | C3 | O4 | C5 | 126.3° | 180.0° |
| H2C1 | C2 | C3 | O4 | 53.1° | 52.3° |
| H2C1 | C2 | C3 | H3C1 | 178.4° | 67.7° |
| H2C1 | C2 | C3 | H3C2 | 72.2° | 172.3° |
| H2C2 | C2 | C3 | O4 | 56.3° | 172.3° |
| H2C2 | C2 | C3 | H3C1 | 68.9° | 52.3° |
| H2C2 | C2 | C3 | H3C2 | 178.4° | 67.7° |
| O4 | C3 | H3C1 | H3C2 | 117.8° | 120.0° |
| C3 | O4 | C5 | O7 | 177.6° | 0.0° |
| C3 | O4 | C5 | N6 | 1.8° | 180.0° |
| H3C1 | C3 | O4 | C5 | 1.0° | 60.0° |
| H3C2 | C3 | O4 | C5 | 108.4° | 60.0° |
| O4 | C5 | O7 | N6 | 179.4° | 180.0° |
| O4 | C5 | N6 | H6N1 | 180.0° | 0.0° |
| O4 | C5 | N6 | H6N2 | 0.6° | 180.0° |
| O7 | C5 | N6 | H6N1 | 0.7° | 180.0° |
| O7 | C5 | N6 | H6N2 | 180.0° | 0.0° |
| C5 | N6 | H6N1 | H6N2 | 179.4° | 180.0° |
| H8C1 | C8 | H8C2 | H8C3 | 117.1° | 120.0° |
| H9C1 | C9 | H9C2 | H9C3 | 118.1° | 120.0° |
| H101 | C10 | H102 | H103 | 119.0° | 120.0° |
