ICC
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| O | C6 | doub | 1.21Å | 1.22Å | |
| C6 | N | sing | 1.33Å | 1.34Å | |
| C6 | C5 | sing | 1.51Å | 1.52Å | |
| N | C1 | sing | 1.47Å | 1.46Å | |
| C5 | C4 | sing | 1.53Å | 1.53Å | |
| C4 | C3 | sing | 1.52Å | 1.53Å | |
| C3 | C2 | sing | 1.52Å | 1.52Å | |
| C2 | C1 | sing | 1.54Å | 1.52Å | |
| N | HN | sing | 0.97Å | 1.00Å | |
| C5 | H5 | sing | 1.09Å | 1.10Å | |
| C5 | H5A | sing | 1.09Å | 1.10Å | |
| C4 | H4 | sing | 1.09Å | 1.10Å | |
| C4 | H4A | sing | 1.09Å | 1.10Å | |
| C3 | H3 | sing | 1.09Å | 1.10Å | |
| C3 | H3A | sing | 1.09Å | 1.10Å | |
| C2 | H2 | sing | 1.09Å | 1.10Å | |
| C2 | H2A | sing | 1.09Å | 1.10Å | |
| C1 | H1 | sing | 1.09Å | 1.10Å | |
| C1 | H1A | sing | 1.09Å | 1.10Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| O | C6 | N | 122.2° | 119.9° |
| O | C6 | C5 | 119.8° | 119.9° |
| N | C6 | C5 | 118.0° | 120.2° |
| C6 | N | C1 | 129.3° | 120.4° |
| C6 | N | HN | 115.3° | 119.8° |
| C6 | C5 | C4 | 111.9° | 108.5° |
| C6 | C5 | H5 | 108.7° | 109.7° |
| C6 | C5 | H5A | 108.1° | 109.6° |
| N | C1 | C2 | 107.4° | 108.6° |
| C1 | N | HN | 115.4° | 119.8° |
| N | C1 | H1 | 110.2° | 109.6° |
| N | C1 | H1A | 110.6° | 109.6° |
| C5 | C4 | C3 | 112.9° | 110.8° |
| C4 | C5 | H5 | 108.7° | 109.6° |
| C4 | C5 | H5A | 108.1° | 109.6° |
| C5 | C4 | H4 | 108.3° | 109.2° |
| C5 | C4 | H4A | 107.5° | 109.2° |
| C4 | C3 | C2 | 110.2° | 113.8° |
| C3 | C4 | H4 | 108.4° | 109.2° |
| C3 | C4 | H4A | 107.5° | 109.3° |
| C4 | C3 | H3 | 109.2° | 108.6° |
| C4 | C3 | H3A | 109.1° | 108.6° |
| C3 | C2 | C1 | 109.5° | 110.8° |
| C2 | C3 | H3 | 109.2° | 108.6° |
| C2 | C3 | H3A | 109.0° | 108.6° |
| C3 | C2 | H2 | 109.5° | 109.2° |
| C3 | C2 | H2A | 109.5° | 109.2° |
| C1 | C2 | H2 | 109.4° | 109.2° |
| C1 | C2 | H2A | 109.4° | 109.3° |
| C2 | C1 | H1 | 110.1° | 109.8° |
| C2 | C1 | H1A | 110.6° | 109.4° |
| H5 | C5 | H5A | 111.4° | 109.8° |
| H4 | C4 | H4A | 112.2° | 109.2° |
| H3 | C3 | H3A | 110.1° | 108.5° |
| H2 | C2 | H2A | 109.5° | 109.1° |
| H1 | C1 | H1A | 107.9° | 109.7° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| O | C6 | N | C5 | 179.8° | 179.6° |
| O | C6 | N | C1 | 179.0° | 179.7° |
| O | C6 | C5 | C4 | 118.1° | 108.8° |
| O | C6 | N | HN | 0.9° | 0.4° |
| O | C6 | C5 | H5 | 1.9° | 131.5° |
| O | C6 | C5 | H5A | 122.9° | 10.9° |
| C6 | N | C1 | HN | 180.0° | 180.0° |
| N | C6 | C5 | C4 | 62.1° | 71.5° |
| C6 | N | C1 | C2 | 65.7° | 71.7° |
| N | C6 | C5 | H5 | 177.9° | 48.2° |
| N | C6 | C5 | H5A | 56.9° | 168.8° |
| C6 | N | C1 | H1 | 54.3° | 168.3° |
| C6 | N | C1 | H1A | 173.5° | 47.8° |
| C5 | C6 | N | C1 | 0.7° | 0.0° |
| C6 | C5 | C4 | H5 | 120.0° | 119.7° |
| C6 | C5 | C4 | H5A | 119.0° | 119.7° |
| C6 | C5 | C4 | C3 | 80.5° | 84.9° |
| C5 | C6 | N | HN | 179.3° | 180.0° |
| C6 | C5 | H5 | H5A | 119.0° | 120.5° |
| C6 | C5 | C4 | H4 | 39.6° | 154.7° |
| C6 | C5 | C4 | H4A | 161.1° | 35.4° |
| N | C1 | C2 | C3 | 85.7° | 86.5° |
| N | C1 | C2 | H1 | 120.0° | 119.8° |
| N | C1 | C2 | H1A | 120.8° | 119.6° |
| N | C1 | C2 | H2 | 34.3° | 153.2° |
| N | C1 | C2 | H2A | 154.3° | 33.9° |
| N | C1 | H1 | H1A | 120.9° | 120.5° |
| C5 | C4 | C3 | H4 | 120.0° | 120.3° |
| C5 | C4 | C3 | H4A | 118.5° | 120.3° |
| C5 | C4 | C3 | C2 | 72.6° | 66.8° |
| C4 | C5 | H5 | H5A | 119.0° | 120.5° |
| C5 | C4 | H4 | H4A | 118.5° | 119.3° |
| C5 | C4 | C3 | H3 | 167.4° | 54.3° |
| C5 | C4 | C3 | H3A | 47.1° | 172.1° |
| C4 | C3 | C2 | H3 | 120.0° | 121.1° |
| C4 | C3 | C2 | H3A | 119.7° | 121.1° |
| C4 | C3 | C2 | C1 | 77.0° | 67.1° |
| C3 | C4 | C5 | H5 | 159.5° | 34.8° |
| C3 | C4 | C5 | H5A | 38.5° | 155.4° |
| C3 | C4 | H4 | H4A | 118.6° | 119.4° |
| C4 | C3 | H3 | H3A | 119.7° | 117.9° |
| C4 | C3 | C2 | H2 | 43.0° | 172.6° |
| C4 | C3 | C2 | H2A | 163.1° | 53.4° |
| C3 | C2 | C1 | H2 | 120.0° | 120.3° |
| C3 | C2 | C1 | H2A | 120.0° | 120.4° |
| C2 | C3 | C4 | H4 | 47.4° | 172.9° |
| C2 | C3 | C4 | H4A | 168.9° | 53.5° |
| C2 | C3 | H3 | H3A | 119.7° | 117.9° |
| C3 | C2 | H2 | H2A | 120.0° | 119.3° |
| C3 | C2 | C1 | H1 | 34.3° | 153.6° |
| C3 | C2 | C1 | H1A | 153.5° | 33.1° |
| C2 | C1 | N | HN | 114.3° | 108.3° |
| C1 | C2 | C3 | H3 | 163.1° | 54.0° |
| C1 | C2 | C3 | H3A | 42.7° | 171.8° |
| C1 | C2 | H2 | H2A | 119.9° | 119.4° |
| C2 | C1 | H1 | H1A | 120.8° | 120.3° |
| HN | N | C1 | H1 | 125.7° | 11.7° |
| HN | N | C1 | H1A | 6.5° | 132.2° |
| H5 | C5 | C4 | H4 | 80.5° | 85.6° |
| H5 | C5 | C4 | H4A | 41.0° | 155.2° |
| H5A | C5 | C4 | H4 | 158.5° | 35.0° |
| H5A | C5 | C4 | H4A | 80.0° | 84.3° |
| H4 | C4 | C3 | H3 | 72.6° | 66.0° |
| H4 | C4 | C3 | H3A | 167.1° | 51.8° |
| H4A | C4 | C3 | H3 | 49.0° | 174.6° |
| H4A | C4 | C3 | H3A | 71.4° | 67.6° |
| H3 | C3 | C2 | H2 | 76.9° | 66.3° |
| H3 | C3 | C2 | H2A | 43.1° | 174.5° |
| H3A | C3 | C2 | H2 | 162.7° | 51.5° |
| H3A | C3 | C2 | H2A | 77.2° | 67.7° |
| H2 | C2 | C1 | H1 | 154.3° | 33.3° |
| H2 | C2 | C1 | H1A | 86.5° | 87.2° |
| H2A | C2 | C1 | H1 | 85.7° | 85.9° |
| H2A | C2 | C1 | H1A | 33.5° | 153.5° |
