Z46
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| N1 | N2 | sing | 1.29Å | 1.33Å | Aromatic |
| N1 | C5 | doub | 1.32Å | 1.36Å | Aromatic |
| N2 | C3 | sing | 1.34Å | 1.35Å | Aromatic |
| C3 | C4 | doub | 1.35Å | 1.40Å | Aromatic |
| C3 | C10 | sing | 1.51Å | 1.40Å | |
| C4 | C5 | sing | 1.41Å | 1.40Å | Aromatic |
| C4 | C13 | sing | 1.50Å | 1.53Å | |
| C5 | C6 | sing | 1.48Å | 1.49Å | |
| C6 | N7 | sing | 1.35Å | 1.36Å | |
| C6 | O9 | doub | 1.21Å | 1.35Å | |
| N7 | N8 | sing | 1.37Å | 1.40Å | |
| C10 | C11 | sing | 1.53Å | 1.58Å | |
| C11 | C12 | sing | 1.53Å | 1.57Å | |
| C12 | C13 | sing | 1.53Å | 1.57Å | |
| C12 | C14 | sing | 1.53Å | 1.57Å | |
| C14 | C15 | sing | 1.53Å | 1.54Å | |
| C15 | C16 | sing | 1.53Å | 1.52Å | |
| N2 | HN2 | sing | 0.97Å | 1.00Å | |
| N7 | HN7 | sing | 0.97Å | 1.00Å | |
| N8 | HN8 | sing | 1.01Å | 1.00Å | |
| N8 | HN8A | sing | 1.01Å | 1.00Å | |
| C10 | H10 | sing | 1.09Å | 1.10Å | |
| C10 | H10A | sing | 1.09Å | 1.10Å | |
| C11 | H11 | sing | 1.09Å | 1.10Å | |
| C11 | H11A | sing | 1.09Å | 1.10Å | |
| C12 | H12 | sing | 1.09Å | 1.10Å | |
| C13 | H13 | sing | 1.09Å | 1.10Å | |
| C13 | H13A | sing | 1.09Å | 1.10Å | |
| C14 | H14 | sing | 1.09Å | 1.10Å | |
| C14 | H14A | sing | 1.09Å | 1.10Å | |
| C15 | H15 | sing | 1.09Å | 1.10Å | |
| C15 | H15A | sing | 1.09Å | 1.10Å | |
| C16 | H16 | sing | 1.09Å | 1.10Å | |
| C16 | H16A | sing | 1.09Å | 1.10Å | |
| C16 | H16B | sing | 1.09Å | 1.10Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| N2 | N1 | C5 | 108.5° | 110.2° |
| N1 | N2 | C3 | 109.5° | 110.0° |
| N1 | N2 | HN2 | 125.3° | 124.9° |
| N1 | C5 | C4 | 108.8° | 106.6° |
| N1 | C5 | C6 | 123.0° | 126.7° |
| N2 | C3 | C4 | 108.8° | 107.3° |
| N2 | C3 | C10 | 125.6° | 128.9° |
| C3 | N2 | HN2 | 125.3° | 125.0° |
| C4 | C3 | C10 | 125.6° | 123.9° |
| C3 | C4 | C5 | 104.3° | 105.9° |
| C3 | C4 | C13 | 123.3° | 124.7° |
| C3 | C10 | C11 | 113.8° | 108.3° |
| C3 | C10 | H10 | 108.1° | 109.7° |
| C3 | C10 | H10A | 108.0° | 109.7° |
| C5 | C4 | C13 | 132.3° | 129.4° |
| C4 | C5 | C6 | 128.2° | 126.7° |
| C4 | C13 | C12 | 110.4° | 108.3° |
| C4 | C13 | H13 | 109.2° | 109.7° |
| C4 | C13 | H13A | 109.2° | 109.7° |
| C5 | C6 | N7 | 119.8° | 120.0° |
| C5 | C6 | O9 | 119.5° | 120.0° |
| N7 | C6 | O9 | 120.7° | 120.0° |
| C6 | N7 | N8 | 117.0° | 120.0° |
| C6 | N7 | HN7 | 121.5° | 120.1° |
| N8 | N7 | HN7 | 121.4° | 120.0° |
| N7 | N8 | HN8 | 109.5° | 111.0° |
| N7 | N8 | HN8A | 109.5° | 111.0° |
| C10 | C11 | C12 | 112.5° | 109.6° |
| C11 | C10 | H10 | 108.0° | 109.7° |
| C11 | C10 | H10A | 108.1° | 109.6° |
| C10 | C11 | H11 | 108.5° | 109.5° |
| C10 | C11 | H11A | 108.5° | 109.5° |
| C11 | C12 | C13 | 110.7° | 109.5° |
| C11 | C12 | C14 | 110.5° | 109.5° |
| C12 | C11 | H11 | 108.5° | 109.4° |
| C12 | C11 | H11A | 108.5° | 109.4° |
| C11 | C12 | H12 | 108.4° | 109.5° |
| C13 | C12 | C14 | 110.7° | 109.5° |
| C13 | C12 | H12 | 108.1° | 109.4° |
| C12 | C13 | H13 | 109.2° | 109.7° |
| C12 | C13 | H13A | 109.1° | 109.7° |
| C12 | C14 | C15 | 113.3° | 109.5° |
| C14 | C12 | H12 | 108.3° | 109.5° |
| C12 | C14 | H14 | 108.2° | 109.5° |
| C12 | C14 | H14A | 108.2° | 109.5° |
| C14 | C15 | C16 | 110.5° | 109.5° |
| C15 | C14 | H14 | 108.2° | 109.4° |
| C15 | C14 | H14A | 108.2° | 109.5° |
| C14 | C15 | H15 | 109.1° | 109.5° |
| C14 | C15 | H15A | 109.1° | 109.5° |
| C16 | C15 | H15 | 109.2° | 109.4° |
| C16 | C15 | H15A | 109.1° | 109.5° |
| C15 | C16 | H16 | 109.5° | 109.5° |
| C15 | C16 | H16A | 109.5° | 109.5° |
| C15 | C16 | H16B | 109.4° | 109.5° |
| HN8 | N8 | HN8A | 109.5° | 111.1° |
| H10 | C10 | H10A | 110.8° | 109.7° |
| H11 | C11 | H11A | 110.4° | 109.4° |
| H13 | C13 | H13A | 109.8° | 109.8° |
| H14 | C14 | H14A | 110.7° | 109.5° |
| H15 | C15 | H15A | 109.8° | 109.5° |
| H16 | C16 | H16A | 109.5° | 109.4° |
| H16 | C16 | H16B | 109.5° | 109.5° |
| H16A | C16 | H16B | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| N1 | N2 | C3 | HN2 | 180.0° | 180.0° |
| N1 | N2 | C3 | C4 | 0.0° | 0.1° |
| N1 | N2 | C3 | C10 | 179.7° | 179.8° |
| N2 | N1 | C5 | C4 | 0.3° | 0.0° |
| N2 | N1 | C5 | C6 | 179.6° | 180.0° |
| C5 | N1 | N2 | C3 | 0.1° | 0.1° |
| N1 | C5 | C4 | C3 | 0.3° | 0.1° |
| N1 | C5 | C4 | C6 | 179.8° | 180.0° |
| N1 | C5 | C4 | C13 | 179.9° | 179.8° |
| N1 | C5 | C6 | N7 | 0.0° | 0.0° |
| N1 | C5 | C6 | O9 | 179.7° | 180.0° |
| C5 | N1 | N2 | HN2 | 179.9° | 179.9° |
| N2 | C3 | C4 | C10 | 179.7° | 179.9° |
| N2 | C3 | C4 | C5 | 0.2° | 0.1° |
| N2 | C3 | C4 | C13 | 179.9° | 179.8° |
| N2 | C3 | C10 | C11 | 169.6° | 163.3° |
| N2 | C3 | C10 | H10 | 70.4° | 77.0° |
| N2 | C3 | C10 | H10A | 49.6° | 43.6° |
| C3 | C4 | C5 | C13 | 179.8° | 179.9° |
| C3 | C4 | C5 | C6 | 179.5° | 179.9° |
| C4 | C3 | C10 | C11 | 10.7° | 16.6° |
| C3 | C4 | C13 | C12 | 17.9° | 16.2° |
| C4 | C3 | N2 | HN2 | 179.9° | 179.9° |
| C4 | C3 | C10 | H10 | 109.3° | 103.1° |
| C4 | C3 | C10 | H10A | 130.7° | 136.3° |
| C3 | C4 | C13 | H13 | 102.1° | 103.5° |
| C3 | C4 | C13 | H13A | 137.9° | 135.9° |
| C10 | C3 | C4 | C5 | 179.5° | 179.8° |
| C10 | C3 | C4 | C13 | 0.4° | 0.3° |
| C3 | C10 | C11 | H10 | 120.0° | 119.8° |
| C3 | C10 | C11 | H10A | 120.0° | 119.7° |
| C3 | C10 | C11 | C12 | 38.7° | 50.0° |
| C10 | C3 | N2 | HN2 | 0.4° | 0.2° |
| C3 | C10 | H10 | H10A | 118.2° | 120.6° |
| C3 | C10 | C11 | H11 | 158.7° | 170.1° |
| C3 | C10 | C11 | H11A | 81.3° | 70.0° |
| C4 | C5 | C6 | N7 | 179.8° | 180.0° |
| C4 | C5 | C6 | O9 | 0.1° | 0.0° |
| C5 | C4 | C13 | C12 | 161.9° | 163.7° |
| C5 | C4 | C13 | H13 | 78.1° | 76.6° |
| C5 | C4 | C13 | H13A | 41.9° | 44.0° |
| C13 | C4 | C5 | C6 | 0.3° | 0.2° |
| C4 | C13 | C12 | C11 | 44.3° | 49.5° |
| C4 | C13 | C12 | H13 | 120.0° | 119.7° |
| C4 | C13 | C12 | H13A | 120.0° | 119.7° |
| C4 | C13 | C12 | C14 | 167.2° | 169.5° |
| C4 | C13 | C12 | H12 | 74.3° | 70.5° |
| C4 | C13 | H13 | H13A | 119.6° | 120.6° |
| C5 | C6 | N7 | O9 | 179.7° | 180.0° |
| C5 | C6 | N7 | N8 | 173.6° | 180.0° |
| C5 | C6 | N7 | HN7 | 6.4° | 0.1° |
| C6 | N7 | N8 | HN7 | 180.0° | 179.9° |
| C6 | N7 | N8 | HN8 | 180.0° | 180.0° |
| C6 | N7 | N8 | HN8A | 60.0° | 56.1° |
| O9 | C6 | N7 | N8 | 6.1° | 0.1° |
| O9 | C6 | N7 | HN7 | 173.9° | 180.0° |
| N7 | N8 | HN8 | HN8A | 120.0° | 123.9° |
| C10 | C11 | C12 | H11 | 120.0° | 120.1° |
| C10 | C11 | C12 | H11A | 120.0° | 120.1° |
| C10 | C11 | C12 | C13 | 56.3° | 70.1° |
| C10 | C11 | C12 | C14 | 179.3° | 169.9° |
| C11 | C10 | H10 | H10A | 118.2° | 120.5° |
| C10 | C11 | H11 | H11A | 118.7° | 120.0° |
| C10 | C11 | C12 | H12 | 62.1° | 49.9° |
| C11 | C12 | C13 | C14 | 122.9° | 120.0° |
| C11 | C12 | C13 | H12 | 118.6° | 120.0° |
| C11 | C12 | C14 | H12 | 118.6° | 120.0° |
| C11 | C12 | C14 | C15 | 167.0° | 65.0° |
| C12 | C11 | C10 | H10 | 81.3° | 69.7° |
| C12 | C11 | C10 | H10A | 158.7° | 169.7° |
| C12 | C11 | H11 | H11A | 118.8° | 119.8° |
| C11 | C12 | C13 | H13 | 75.7° | 70.2° |
| C11 | C12 | C13 | H13A | 164.3° | 169.2° |
| C11 | C12 | C14 | H14 | 47.0° | 55.0° |
| C11 | C12 | C14 | H14A | 73.0° | 175.0° |
| C13 | C12 | C14 | H12 | 118.4° | 120.0° |
| C13 | C12 | C14 | C15 | 70.0° | 175.0° |
| C13 | C12 | C11 | H11 | 176.3° | 169.8° |
| C13 | C12 | C11 | H11A | 63.7° | 50.0° |
| C12 | C13 | H13 | H13A | 119.6° | 120.6° |
| C13 | C12 | C14 | H14 | 169.9° | 65.0° |
| C13 | C12 | C14 | H14A | 50.0° | 55.0° |
| C12 | C14 | C15 | H14 | 120.0° | 120.0° |
| C12 | C14 | C15 | H14A | 120.0° | 120.0° |
| C12 | C14 | C15 | C16 | 72.3° | 180.0° |
| C14 | C12 | C11 | H11 | 60.6° | 49.8° |
| C14 | C12 | C11 | H11A | 59.3° | 70.0° |
| C14 | C12 | C13 | H13 | 47.2° | 49.8° |
| C14 | C12 | C13 | H13A | 72.8° | 70.8° |
| C12 | C14 | H14 | H14A | 118.4° | 120.0° |
| C12 | C14 | C15 | H15 | 167.7° | 60.0° |
| C12 | C14 | C15 | H15A | 47.7° | 60.0° |
| C14 | C15 | C16 | H15 | 120.0° | 120.0° |
| C14 | C15 | C16 | H15A | 120.0° | 120.0° |
| C15 | C14 | C12 | H12 | 48.4° | 55.0° |
| C15 | C14 | H14 | H14A | 118.4° | 120.0° |
| C14 | C15 | H15 | H15A | 119.6° | 120.0° |
| C14 | C15 | C16 | H16 | 180.0° | 180.0° |
| C14 | C15 | C16 | H16A | 60.0° | 60.0° |
| C14 | C15 | C16 | H16B | 60.0° | 60.0° |
| C16 | C15 | C14 | H14 | 47.7° | 60.0° |
| C16 | C15 | C14 | H14A | 167.7° | 60.0° |
| C16 | C15 | H15 | H15A | 119.6° | 120.0° |
| C15 | C16 | H16 | H16A | 120.0° | 120.0° |
| C15 | C16 | H16 | H16B | 120.0° | 120.0° |
| C15 | C16 | H16A | H16B | 120.0° | 120.0° |
| HN7 | N7 | N8 | HN8 | 0.0° | 0.0° |
| HN7 | N7 | N8 | HN8A | 120.0° | 124.0° |
| H10 | C10 | C11 | H11 | 38.7° | 50.3° |
| H10 | C10 | C11 | H11A | 158.7° | 170.3° |
| H10A | C10 | C11 | H11 | 81.3° | 70.2° |
| H10A | C10 | C11 | H11A | 38.7° | 49.7° |
| H11 | C11 | C12 | H12 | 57.9° | 70.2° |
| H11A | C11 | C12 | H12 | 177.9° | 170.0° |
| H12 | C12 | C13 | H13 | 165.7° | 169.8° |
| H12 | C12 | C13 | H13A | 45.7° | 49.2° |
| H12 | C12 | C14 | H14 | 71.7° | 175.0° |
| H12 | C12 | C14 | H14A | 168.4° | 65.0° |
| H14 | C14 | C15 | H15 | 72.3° | 179.9° |
| H14 | C14 | C15 | H15A | 167.7° | 60.0° |
| H14A | C14 | C15 | H15 | 47.7° | 60.0° |
| H14A | C14 | C15 | H15A | 72.3° | 180.0° |
| H15 | C15 | C16 | H16 | 60.0° | 60.0° |
| H15 | C15 | C16 | H16A | 180.0° | 180.0° |
| H15 | C15 | C16 | H16B | 60.0° | 60.0° |
| H15A | C15 | C16 | H16 | 60.0° | 60.0° |
| H15A | C15 | C16 | H16A | 60.0° | 60.0° |
| H15A | C15 | C16 | H16B | 180.0° | 180.0° |
| H16 | C16 | H16A | H16B | 120.0° | 120.0° |
