N45
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| N6 | C6 | sing | 1.39Å | 1.38Å | |
| C5 | C6 | doub | 1.39Å | 1.42Å | Aromatic |
| C5 | C3 | sing | 1.39Å | 1.43Å | Aromatic |
| C6 | N3 | sing | 1.33Å | 1.38Å | Aromatic |
| O1 | C1 | doub | 1.22Å | 1.27Å | |
| C13 | C16 | sing | 1.53Å | 1.56Å | |
| C13 | C12 | sing | 1.53Å | 1.55Å | |
| C16 | C15 | sing | 1.53Å | 1.55Å | |
| C12 | C11 | sing | 1.53Å | 1.55Å | |
| N1 | C3 | sing | 1.39Å | 1.38Å | |
| N1 | C2 | sing | 1.39Å | 1.38Å | |
| C3 | N2 | doub | 1.33Å | 1.38Å | Aromatic |
| N3 | C4 | doub | 1.32Å | 1.37Å | Aromatic |
| C1 | C2 | sing | 1.47Å | 1.53Å | |
| C1 | N4 | sing | 1.35Å | 1.35Å | |
| C2 | C7 | doub | 1.38Å | 1.40Å | |
| C4 | N2 | sing | 1.32Å | 1.36Å | Aromatic |
| C15 | C14 | sing | 1.53Å | 1.55Å | |
| C11 | C14 | sing | 1.53Å | 1.55Å | |
| C11 | N4 | sing | 1.47Å | 1.48Å | |
| C11 | N5 | sing | 1.46Å | 1.49Å | |
| N4 | C9 | sing | 1.37Å | 1.34Å | |
| C7 | C8 | sing | 1.40Å | 1.39Å | |
| N5 | C10 | sing | 1.35Å | 1.35Å | |
| C9 | C8 | doub | 1.37Å | 1.48Å | |
| C9 | C10 | sing | 1.47Å | 1.49Å | |
| C8 | C17 | sing | 1.51Å | 1.52Å | |
| C10 | O2 | doub | 1.22Å | 1.30Å | |
| C14 | H1 | sing | 1.09Å | 1.10Å | |
| C14 | H2 | sing | 1.09Å | 1.10Å | |
| C15 | H3 | sing | 1.09Å | 1.10Å | |
| C15 | H4 | sing | 1.09Å | 1.10Å | |
| C16 | H5 | sing | 1.09Å | 1.10Å | |
| C16 | H6 | sing | 1.09Å | 1.10Å | |
| C13 | H7 | sing | 1.09Å | 1.10Å | |
| C13 | H8 | sing | 1.09Å | 1.10Å | |
| C12 | H9 | sing | 1.09Å | 1.10Å | |
| C12 | H10 | sing | 1.09Å | 1.10Å | |
| N5 | H11 | sing | 0.97Å | 1.00Å | |
| C17 | H12 | sing | 1.09Å | 1.10Å | |
| C17 | H13 | sing | 1.09Å | 1.10Å | |
| C17 | H14 | sing | 1.09Å | 1.10Å | |
| C7 | H15 | sing | 1.08Å | 1.08Å | |
| N1 | H16 | sing | 0.97Å | 1.00Å | |
| C5 | H17 | sing | 1.08Å | 1.08Å | |
| N6 | H18 | sing | 0.97Å | 1.00Å | |
| N6 | H19 | sing | 0.97Å | 1.00Å | |
| C4 | H20 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| N6 | C6 | C5 | 120.1° | 120.5° |
| N6 | C6 | N3 | 121.6° | 120.5° |
| C6 | N6 | H18 | 109.5° | 120.0° |
| C6 | N6 | H19 | 109.5° | 120.0° |
| C6 | C5 | C3 | 120.0° | 118.3° |
| C5 | C6 | N3 | 118.3° | 119.0° |
| C6 | C5 | H17 | 120.0° | 120.9° |
| C5 | C3 | N1 | 117.1° | 120.5° |
| C5 | C3 | N2 | 118.9° | 119.0° |
| C3 | C5 | H17 | 120.0° | 120.8° |
| C6 | N3 | C4 | 120.4° | 120.9° |
| O1 | C1 | C2 | 122.4° | 120.3° |
| O1 | C1 | N4 | 118.0° | 120.3° |
| C16 | C13 | C12 | 113.8° | 109.5° |
| C13 | C16 | C15 | 113.3° | 109.4° |
| C13 | C16 | H5 | 108.5° | 109.5° |
| C13 | C16 | H6 | 108.5° | 109.5° |
| C16 | C13 | H7 | 108.4° | 109.5° |
| C16 | C13 | H8 | 108.4° | 109.5° |
| C13 | C12 | C11 | 112.6° | 109.5° |
| C12 | C13 | H7 | 108.4° | 109.4° |
| C12 | C13 | H8 | 108.4° | 109.5° |
| C13 | C12 | H9 | 108.7° | 109.5° |
| C13 | C12 | H10 | 108.7° | 109.4° |
| C16 | C15 | C14 | 112.9° | 109.5° |
| C16 | C15 | H3 | 108.6° | 109.4° |
| C16 | C15 | H4 | 108.6° | 109.5° |
| C15 | C16 | H5 | 108.5° | 109.5° |
| C15 | C16 | H6 | 108.5° | 109.5° |
| C12 | C11 | C14 | 112.6° | 110.0° |
| C12 | C11 | N4 | 111.1° | 109.9° |
| C12 | C11 | N5 | 109.5° | 110.3° |
| C11 | C12 | H9 | 108.7° | 109.4° |
| C11 | C12 | H10 | 108.7° | 109.5° |
| C3 | N1 | C2 | 125.8° | 120.0° |
| N1 | C3 | N2 | 124.0° | 120.5° |
| C3 | N1 | H16 | 117.1° | 120.0° |
| N1 | C2 | C1 | 124.3° | 120.7° |
| N1 | C2 | C7 | 117.1° | 120.8° |
| C2 | N1 | H16 | 117.1° | 120.0° |
| C3 | N2 | C4 | 119.9° | 120.9° |
| N3 | C4 | N2 | 122.5° | 121.9° |
| N3 | C4 | H20 | 118.7° | 119.0° |
| C2 | C1 | N4 | 119.6° | 119.4° |
| C1 | C2 | C7 | 118.5° | 118.6° |
| C1 | N4 | C11 | 125.0° | 131.7° |
| C1 | N4 | C9 | 121.1° | 121.0° |
| C2 | C7 | C8 | 119.4° | 119.4° |
| C2 | C7 | H15 | 120.3° | 120.3° |
| N2 | C4 | H20 | 118.8° | 119.0° |
| C15 | C14 | C11 | 111.2° | 109.5° |
| C15 | C14 | H1 | 109.0° | 109.5° |
| C15 | C14 | H2 | 109.1° | 109.4° |
| C14 | C15 | H3 | 108.6° | 109.5° |
| C14 | C15 | H4 | 108.6° | 109.5° |
| C14 | C11 | N4 | 110.5° | 109.9° |
| C14 | C11 | N5 | 110.1° | 109.9° |
| C11 | C14 | H1 | 109.0° | 109.5° |
| C11 | C14 | H2 | 109.0° | 109.4° |
| N4 | C11 | N5 | 102.6° | 106.9° |
| C11 | N4 | C9 | 113.9° | 107.3° |
| C11 | N5 | C10 | 107.6° | 108.1° |
| C11 | N5 | H11 | 126.2° | 126.0° |
| N4 | C9 | C8 | 122.2° | 120.7° |
| N4 | C9 | C10 | 103.9° | 108.4° |
| C7 | C8 | C9 | 119.2° | 120.9° |
| C7 | C8 | C17 | 122.0° | 119.5° |
| C8 | C7 | H15 | 120.3° | 120.3° |
| N5 | C10 | C9 | 112.0° | 109.3° |
| N5 | C10 | O2 | 124.7° | 125.3° |
| C10 | N5 | H11 | 126.2° | 126.0° |
| C8 | C9 | C10 | 133.9° | 130.9° |
| C9 | C8 | C17 | 118.8° | 119.6° |
| C9 | C10 | O2 | 123.2° | 125.3° |
| C8 | C17 | H12 | 109.5° | 109.5° |
| C8 | C17 | H13 | 109.5° | 109.5° |
| C8 | C17 | H14 | 109.5° | 109.4° |
| H1 | C14 | H2 | 109.5° | 109.5° |
| H3 | C15 | H4 | 109.5° | 109.5° |
| H5 | C16 | H6 | 109.5° | 109.5° |
| H7 | C13 | H8 | 109.4° | 109.4° |
| H9 | C12 | H10 | 109.5° | 109.5° |
| H12 | C17 | H13 | 109.5° | 109.5° |
| H12 | C17 | H14 | 109.5° | 109.4° |
| H13 | C17 | H14 | 109.4° | 109.5° |
| H18 | N6 | H19 | 109.5° | 120.0° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| N6 | C6 | C5 | N3 | 179.9° | 179.9° |
| N6 | C6 | C5 | C3 | 179.6° | 179.9° |
| N6 | C6 | N3 | C4 | 179.5° | 180.0° |
| N6 | C6 | C5 | H17 | 0.4° | 0.0° |
| C6 | N6 | H18 | H19 | 120.0° | 179.9° |
| C6 | C5 | C3 | H17 | 180.0° | 180.0° |
| C6 | C5 | C3 | N1 | 177.7° | 180.0° |
| C6 | C5 | C3 | N2 | 0.2° | 0.2° |
| C5 | C6 | N3 | C4 | 0.4° | 0.0° |
| C5 | C6 | N6 | H18 | 179.9° | 0.1° |
| C5 | C6 | N6 | H19 | 60.1° | 180.0° |
| C3 | C5 | C6 | N3 | 0.3° | 0.0° |
| C5 | C3 | N1 | N2 | 177.8° | 179.7° |
| C5 | C3 | N1 | C2 | 168.4° | 6.0° |
| C5 | C3 | N2 | C4 | 0.6° | 0.5° |
| C5 | C3 | N1 | H16 | 11.6° | 173.9° |
| C6 | N3 | C4 | N2 | 0.0° | 0.3° |
| N3 | C6 | C5 | H17 | 179.7° | 180.0° |
| N3 | C6 | N6 | H18 | 0.0° | 180.0° |
| N3 | C6 | N6 | H19 | 120.0° | 0.1° |
| C6 | N3 | C4 | H20 | 179.9° | 180.0° |
| O1 | C1 | C2 | N1 | 2.0° | 0.0° |
| O1 | C1 | C2 | N4 | 179.2° | 180.0° |
| O1 | C1 | C2 | C7 | 179.6° | 179.9° |
| O1 | C1 | N4 | C11 | 0.8° | 0.0° |
| O1 | C1 | N4 | C9 | 179.7° | 180.0° |
| C16 | C13 | C12 | H7 | 120.6° | 120.0° |
| C16 | C13 | C12 | H8 | 120.6° | 120.1° |
| C13 | C16 | C15 | H5 | 120.6° | 120.0° |
| C13 | C16 | C15 | H6 | 120.5° | 120.0° |
| C16 | C13 | C12 | C11 | 48.1° | 59.7° |
| C13 | C16 | C15 | C14 | 49.8° | 60.3° |
| C13 | C16 | C15 | H3 | 70.7° | 179.7° |
| C13 | C16 | C15 | H4 | 170.3° | 59.7° |
| C13 | C16 | H5 | H6 | 118.3° | 120.0° |
| C16 | C13 | H7 | H8 | 118.0° | 120.0° |
| C16 | C13 | C12 | H9 | 72.3° | 179.7° |
| C16 | C13 | C12 | H10 | 168.6° | 60.3° |
| C12 | C13 | C16 | C15 | 47.1° | 60.3° |
| C13 | C12 | C11 | H9 | 120.5° | 120.0° |
| C13 | C12 | C11 | H10 | 120.5° | 120.0° |
| C13 | C12 | C11 | C14 | 52.2° | 59.4° |
| C13 | C12 | C11 | N4 | 176.8° | 179.6° |
| C13 | C12 | C11 | N5 | 70.6° | 62.0° |
| C12 | C13 | C16 | H5 | 167.6° | 59.7° |
| C12 | C13 | C16 | H6 | 73.5° | 179.8° |
| C12 | C13 | H7 | H8 | 118.1° | 120.0° |
| C13 | C12 | H9 | H10 | 118.6° | 120.0° |
| C16 | C15 | C14 | H3 | 120.5° | 120.0° |
| C16 | C15 | C14 | H4 | 120.5° | 120.0° |
| C16 | C15 | C14 | C11 | 53.4° | 59.7° |
| C16 | C15 | C14 | H1 | 173.6° | 60.3° |
| C16 | C15 | C14 | H2 | 66.8° | 179.7° |
| C16 | C15 | H3 | H4 | 118.5° | 120.0° |
| C15 | C16 | H5 | H6 | 118.3° | 120.0° |
| C15 | C16 | C13 | H7 | 167.7° | 179.8° |
| C15 | C16 | C13 | H8 | 73.6° | 59.8° |
| C12 | C11 | N4 | C1 | 62.6° | 60.6° |
| C12 | C11 | C14 | C15 | 54.7° | 59.4° |
| C12 | C11 | C14 | N4 | 124.9° | 121.1° |
| C12 | C11 | C14 | N5 | 122.5° | 121.6° |
| C12 | C11 | N4 | N5 | 116.9° | 119.7° |
| C12 | C11 | N4 | C9 | 116.8° | 119.5° |
| C12 | C11 | N5 | C10 | 118.9° | 119.0° |
| C12 | C11 | C14 | H1 | 174.9° | 60.6° |
| C12 | C11 | C14 | H2 | 65.6° | 179.3° |
| C11 | C12 | C13 | H7 | 168.8° | 179.7° |
| C11 | C12 | C13 | H8 | 72.5° | 60.4° |
| C11 | C12 | H9 | H10 | 118.6° | 120.0° |
| C12 | C11 | N5 | H11 | 61.1° | 60.7° |
| C3 | N1 | C2 | H16 | 180.0° | 179.9° |
| C3 | N1 | C2 | C1 | 166.1° | 59.7° |
| C3 | N1 | C2 | C7 | 16.4° | 120.3° |
| N1 | C3 | N2 | C4 | 177.1° | 179.8° |
| N1 | C3 | C5 | H17 | 2.3° | 0.0° |
| C2 | N1 | C3 | N2 | 13.8° | 173.7° |
| N1 | C2 | C1 | C7 | 177.5° | 180.0° |
| N1 | C2 | C1 | N4 | 177.1° | 180.0° |
| N1 | C2 | C7 | C8 | 177.5° | 180.0° |
| N1 | C2 | C7 | H15 | 2.5° | 0.0° |
| C3 | N2 | C4 | N3 | 0.6° | 0.5° |
| N2 | C3 | N1 | H16 | 166.3° | 6.4° |
| N2 | C3 | C5 | H17 | 179.8° | 179.7° |
| C3 | N2 | C4 | H20 | 179.4° | 179.7° |
| N3 | C4 | N2 | H20 | 180.0° | 179.7° |
| C2 | C1 | N4 | C11 | 180.0° | 179.9° |
| C2 | C1 | N4 | C9 | 0.5° | 0.0° |
| C1 | C2 | C7 | C8 | 0.2° | 0.1° |
| C1 | C2 | C7 | H15 | 179.8° | 180.0° |
| C1 | C2 | N1 | H16 | 13.9° | 120.4° |
| N4 | C1 | C2 | C7 | 0.4° | 0.0° |
| C1 | N4 | C11 | C14 | 63.1° | 60.6° |
| C1 | N4 | C11 | C9 | 179.5° | 179.9° |
| C1 | N4 | C11 | N5 | 179.6° | 179.8° |
| C1 | N4 | C9 | C8 | 0.5° | 0.0° |
| C1 | N4 | C9 | C10 | 179.6° | 180.0° |
| C2 | C7 | C8 | H15 | 180.0° | 179.9° |
| C2 | C7 | C8 | C9 | 0.1° | 0.1° |
| C2 | C7 | C8 | C17 | 179.4° | 180.0° |
| C7 | C2 | N1 | H16 | 163.6° | 59.7° |
| C15 | C14 | C11 | H1 | 120.2° | 120.0° |
| C15 | C14 | C11 | H2 | 120.3° | 119.9° |
| C15 | C14 | C11 | N4 | 179.6° | 179.5° |
| C15 | C14 | C11 | N5 | 67.8° | 62.2° |
| C15 | C14 | H1 | H2 | 119.2° | 120.0° |
| C14 | C15 | H3 | H4 | 118.4° | 120.0° |
| C14 | C15 | C16 | H5 | 170.4° | 59.7° |
| C14 | C15 | C16 | H6 | 70.7° | 179.7° |
| C14 | C11 | N4 | N5 | 117.3° | 119.2° |
| C14 | C11 | N4 | C9 | 117.4° | 119.4° |
| C14 | C11 | N5 | C10 | 116.8° | 119.6° |
| C11 | C14 | H1 | H2 | 119.2° | 120.0° |
| C11 | C14 | C15 | H3 | 67.1° | 179.7° |
| C11 | C14 | C15 | H4 | 173.9° | 60.3° |
| C14 | C11 | C12 | H9 | 68.2° | 179.4° |
| C14 | C11 | C12 | H10 | 172.7° | 60.6° |
| C14 | C11 | N5 | H11 | 63.2° | 60.7° |
| N4 | C11 | N5 | C10 | 0.8° | 0.4° |
| C11 | N4 | C9 | C8 | 180.0° | 179.9° |
| C11 | N4 | C9 | C10 | 0.9° | 0.0° |
| N4 | C11 | C14 | H1 | 60.1° | 60.4° |
| N4 | C11 | C14 | H2 | 59.4° | 59.6° |
| N4 | C11 | C12 | H9 | 56.4° | 59.6° |
| N4 | C11 | C12 | H10 | 62.7° | 60.5° |
| N4 | C11 | N5 | H11 | 179.2° | 179.8° |
| N5 | C11 | N4 | C9 | 0.1° | 0.2° |
| C11 | N5 | C10 | H11 | 180.0° | 179.8° |
| C11 | N5 | C10 | C9 | 1.4° | 0.4° |
| C11 | N5 | C10 | O2 | 179.8° | 179.9° |
| N5 | C11 | C14 | H1 | 52.5° | 177.8° |
| N5 | C11 | C14 | H2 | 172.0° | 57.8° |
| N5 | C11 | C12 | H9 | 169.0° | 58.0° |
| N5 | C11 | C12 | H10 | 49.9° | 178.1° |
| N4 | C9 | C8 | C7 | 0.3° | 0.1° |
| N4 | C9 | C10 | N5 | 1.4° | 0.3° |
| N4 | C9 | C8 | C10 | 178.9° | 180.0° |
| N4 | C9 | C8 | C17 | 179.3° | 180.0° |
| N4 | C9 | C10 | O2 | 179.9° | 180.0° |
| C7 | C8 | C9 | C17 | 179.5° | 179.9° |
| C7 | C8 | C9 | C10 | 179.1° | 179.9° |
| C7 | C8 | C17 | H12 | 180.0° | 90.0° |
| C7 | C8 | C17 | H13 | 60.0° | 30.1° |
| C7 | C8 | C17 | H14 | 60.0° | 150.1° |
| N5 | C10 | C9 | C8 | 179.5° | 179.7° |
| N5 | C10 | C9 | O2 | 178.4° | 179.7° |
| C8 | C9 | C10 | O2 | 1.1° | 0.0° |
| C9 | C8 | C17 | H12 | 0.5° | 89.9° |
| C9 | C8 | C17 | H13 | 119.5° | 150.0° |
| C9 | C8 | C17 | H14 | 120.5° | 30.0° |
| C9 | C8 | C7 | H15 | 179.9° | 180.0° |
| C10 | C9 | C8 | C17 | 0.4° | 0.0° |
| C9 | C10 | N5 | H11 | 178.6° | 179.8° |
| C8 | C17 | H12 | H13 | 120.0° | 120.1° |
| C8 | C17 | H12 | H14 | 120.0° | 119.9° |
| C8 | C17 | H13 | H14 | 120.0° | 120.0° |
| C17 | C8 | C7 | H15 | 0.6° | 0.1° |
| O2 | C10 | N5 | H11 | 0.2° | 0.1° |
| H1 | C14 | C15 | H3 | 53.1° | 59.6° |
| H1 | C14 | C15 | H4 | 65.8° | 179.7° |
| H2 | C14 | C15 | H3 | 172.6° | 60.4° |
| H2 | C14 | C15 | H4 | 53.7° | 59.7° |
| H3 | C15 | C16 | H5 | 49.9° | 60.3° |
| H3 | C15 | C16 | H6 | 168.8° | 59.7° |
| H4 | C15 | C16 | H5 | 69.1° | 179.7° |
| H4 | C15 | C16 | H6 | 49.8° | 60.2° |
| H5 | C16 | C13 | H7 | 71.7° | 60.3° |
| H5 | C16 | C13 | H8 | 46.9° | 179.7° |
| H6 | C16 | C13 | H7 | 47.2° | 59.8° |
| H6 | C16 | C13 | H8 | 165.8° | 60.2° |
| H7 | C13 | C12 | H9 | 48.3° | 60.4° |
| H7 | C13 | C12 | H10 | 70.8° | 59.7° |
| H8 | C13 | C12 | H9 | 167.0° | 59.6° |
| H8 | C13 | C12 | H10 | 47.9° | 179.6° |
| H12 | C17 | H13 | H14 | 120.0° | 120.0° |
