ITE
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| N1 | C10 | doub | 1.30Å | 1.35Å | |
| N3 | C5 | sing | 1.38Å | 1.31Å | |
| C4 | C3 | sing | 1.38Å | 1.40Å | Aromatic |
| C5 | N4 | doub | 1.31Å | 1.30Å | Aromatic |
| C5 | N2 | sing | 1.36Å | 1.27Å | Aromatic |
| C6 | N3 | sing | 1.46Å | 1.46Å | |
| C6 | H6 | sing | 1.09Å | 1.10Å | |
| C6 | H6A | sing | 1.09Å | 1.10Å | |
| C7 | C4 | doub | 1.41Å | 1.38Å | Aromatic |
| C7 | C8 | sing | 1.39Å | 1.40Å | Aromatic |
| C8 | C1 | doub | 1.39Å | 1.40Å | Aromatic |
| C8 | H8 | sing | 1.08Å | 1.08Å | |
| C10 | N5 | sing | 1.36Å | 1.35Å | |
| C10 | H10 | sing | 1.08Å | 1.08Å | |
| C1 | N1 | sing | 1.36Å | 1.35Å | |
| C1 | C2 | sing | 1.42Å | 1.41Å | Aromatic |
| C2 | C9 | sing | 1.47Å | 1.40Å | |
| C3 | C2 | doub | 1.39Å | 1.41Å | Aromatic |
| C3 | H3 | sing | 1.08Å | 1.08Å | |
| N2 | C4 | sing | 1.39Å | 1.34Å | Aromatic |
| N2 | HN2 | sing | 0.97Å | 1.00Å | |
| N4 | C7 | sing | 1.36Å | 1.36Å | Aromatic |
| C9 | O1 | doub | 1.22Å | 1.38Å | |
| C9 | N5 | sing | 1.35Å | 1.36Å | |
| N5 | HN5 | sing | 0.97Å | 1.00Å | |
| N3 | H81 | sing | 0.97Å | 1.00Å | |
| C6 | H9 | sing | 1.09Å | 1.10Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| N1 | C10 | N5 | 119.5° | 123.4° |
| N1 | C10 | H10 | 120.2° | 118.3° |
| C10 | N1 | C1 | 123.5° | 121.6° |
| N3 | C5 | N4 | 125.4° | 125.0° |
| N3 | C5 | N2 | 123.1° | 125.0° |
| C5 | N3 | C6 | 121.1° | 120.0° |
| C5 | N3 | H81 | 105.7° | 120.0° |
| C3 | C4 | C7 | 123.2° | 120.5° |
| C4 | C3 | C2 | 115.8° | 119.6° |
| C4 | C3 | H3 | 122.1° | 120.2° |
| C3 | C4 | N2 | 132.7° | 133.4° |
| N4 | C5 | N2 | 111.5° | 110.0° |
| C5 | N4 | C7 | 106.2° | 109.7° |
| C5 | N2 | C4 | 110.3° | 107.2° |
| C5 | N2 | HN2 | 124.9° | 126.3° |
| N3 | C6 | H6 | 109.5° | 109.5° |
| N3 | C6 | H6A | 109.5° | 109.5° |
| C6 | N3 | H81 | 105.8° | 120.0° |
| N3 | C6 | H9 | 109.5° | 109.5° |
| H6 | C6 | H6A | 109.5° | 109.4° |
| H6 | C6 | H9 | 109.5° | 109.5° |
| H6A | C6 | H9 | 109.5° | 109.5° |
| C4 | C7 | C8 | 121.0° | 120.2° |
| C7 | C4 | N2 | 104.1° | 106.1° |
| C4 | C7 | N4 | 107.8° | 107.0° |
| C7 | C8 | C1 | 117.2° | 119.6° |
| C7 | C8 | H8 | 121.4° | 120.2° |
| C8 | C7 | N4 | 131.1° | 132.8° |
| C1 | C8 | H8 | 121.4° | 120.2° |
| C8 | C1 | N1 | 119.9° | 121.3° |
| C8 | C1 | C2 | 121.1° | 119.8° |
| N5 | C10 | H10 | 120.3° | 118.3° |
| C10 | N5 | C9 | 119.1° | 120.7° |
| C10 | N5 | HN5 | 120.4° | 119.7° |
| N1 | C1 | C2 | 118.9° | 118.9° |
| C1 | C2 | C9 | 116.1° | 118.0° |
| C1 | C2 | C3 | 121.6° | 120.3° |
| C9 | C2 | C3 | 122.3° | 121.6° |
| C2 | C9 | O1 | 119.6° | 121.3° |
| C2 | C9 | N5 | 122.8° | 117.5° |
| C2 | C3 | H3 | 122.1° | 120.2° |
| C4 | N2 | HN2 | 124.8° | 126.4° |
| O1 | C9 | N5 | 117.6° | 121.2° |
| C9 | N5 | HN5 | 120.4° | 119.7° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C10 | N1 | C1 | C8 | 179.9° | 179.9° |
| N1 | C10 | N5 | H10 | 180.0° | 179.9° |
| C10 | N1 | C1 | C2 | 0.3° | 0.1° |
| N1 | C10 | N5 | C9 | 0.3° | 0.1° |
| N1 | C10 | N5 | HN5 | 179.7° | 180.0° |
| N3 | C5 | N4 | N2 | 179.3° | 180.0° |
| C5 | N3 | C6 | H81 | 120.0° | 180.0° |
| C5 | N3 | C6 | H6 | 180.0° | 60.1° |
| C5 | N3 | C6 | H6A | 60.0° | 180.0° |
| N3 | C5 | N2 | C4 | 179.8° | 180.0° |
| N3 | C5 | N2 | HN2 | 0.2° | 0.0° |
| N3 | C5 | N4 | C7 | 179.5° | 180.0° |
| C5 | N3 | C6 | H9 | 60.0° | 60.0° |
| C3 | C4 | N2 | C5 | 178.6° | 179.9° |
| C3 | C4 | C7 | N2 | 179.3° | 180.0° |
| C3 | C4 | C7 | C8 | 0.8° | 0.0° |
| C4 | C3 | C2 | C1 | 0.5° | 0.1° |
| C4 | C3 | C2 | C9 | 179.6° | 180.0° |
| C4 | C3 | C2 | H3 | 180.0° | 179.9° |
| C3 | C4 | N2 | HN2 | 1.4° | 0.1° |
| C3 | C4 | C7 | N4 | 178.8° | 180.0° |
| N4 | C5 | N3 | C6 | 0.3° | 180.0° |
| C5 | N4 | C7 | C4 | 0.2° | 0.0° |
| C5 | N4 | C7 | C8 | 179.8° | 180.0° |
| N4 | C5 | N2 | C4 | 0.5° | 0.0° |
| N4 | C5 | N2 | HN2 | 179.4° | 180.0° |
| N4 | C5 | N3 | H81 | 120.3° | 0.0° |
| N2 | C5 | N3 | C6 | 179.5° | 0.0° |
| C5 | N2 | C4 | C7 | 0.6° | 0.0° |
| C5 | N2 | C4 | HN2 | 180.0° | 180.0° |
| N2 | C5 | N4 | C7 | 0.2° | 0.0° |
| N2 | C5 | N3 | H81 | 60.5° | 180.0° |
| N3 | C6 | H6 | H6A | 120.0° | 120.0° |
| N3 | C6 | H6 | H9 | 120.0° | 120.0° |
| N3 | C6 | H6A | H9 | 120.0° | 120.0° |
| H6 | C6 | H6A | H9 | 120.0° | 120.0° |
| H6 | C6 | N3 | H81 | 60.0° | 120.0° |
| H6A | C6 | N3 | H81 | 180.0° | 0.0° |
| C4 | C7 | C8 | N4 | 179.6° | 180.0° |
| C4 | C7 | C8 | C1 | 0.6° | 0.0° |
| C4 | C7 | C8 | H8 | 179.4° | 180.0° |
| C7 | C4 | C3 | C2 | 0.8° | 0.1° |
| C7 | C4 | C3 | H3 | 179.2° | 180.0° |
| C7 | C4 | N2 | HN2 | 179.3° | 180.0° |
| C7 | C8 | C1 | H8 | 180.0° | 180.0° |
| C7 | C8 | C1 | N1 | 179.9° | 180.0° |
| C7 | C8 | C1 | C2 | 0.3° | 0.0° |
| C8 | C7 | C4 | N2 | 179.9° | 180.0° |
| C8 | C1 | N1 | C2 | 179.6° | 180.0° |
| C8 | C1 | C2 | C9 | 179.8° | 180.0° |
| C8 | C1 | C2 | C3 | 0.3° | 0.0° |
| C1 | C8 | C7 | N4 | 179.0° | 180.0° |
| H8 | C8 | C1 | N1 | 0.1° | 0.0° |
| H8 | C8 | C1 | C2 | 179.7° | 180.0° |
| H8 | C8 | C7 | N4 | 1.0° | 0.0° |
| N5 | C10 | N1 | C1 | 0.1° | 0.1° |
| C10 | N5 | C9 | C2 | 0.4° | 0.0° |
| C10 | N5 | C9 | O1 | 179.7° | 180.0° |
| C10 | N5 | C9 | HN5 | 180.0° | 179.9° |
| H10 | C10 | N1 | C1 | 179.9° | 180.0° |
| H10 | C10 | N5 | C9 | 179.7° | 180.0° |
| H10 | C10 | N5 | HN5 | 0.3° | 0.1° |
| N1 | C1 | C2 | C9 | 0.1° | 0.0° |
| N1 | C1 | C2 | C3 | 179.9° | 180.0° |
| C1 | C2 | C9 | C3 | 179.9° | 180.0° |
| C1 | C2 | C3 | H3 | 179.5° | 180.0° |
| C1 | C2 | C9 | O1 | 179.5° | 180.0° |
| C1 | C2 | C9 | N5 | 0.2° | 0.0° |
| C9 | C2 | C3 | H3 | 0.4° | 0.0° |
| C2 | C9 | O1 | N5 | 179.3° | 180.0° |
| C2 | C9 | N5 | HN5 | 179.6° | 179.9° |
| C2 | C3 | C4 | N2 | 179.9° | 180.0° |
| C3 | C2 | C9 | O1 | 0.4° | 0.0° |
| C3 | C2 | C9 | N5 | 179.7° | 180.0° |
| H3 | C3 | C4 | N2 | 0.1° | 0.1° |
| N2 | C4 | C7 | N4 | 0.5° | 0.0° |
| O1 | C9 | N5 | HN5 | 0.3° | 0.1° |
| H81 | N3 | C6 | H9 | 60.0° | 120.0° |
