49G
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C8 | N2 | sing | 1.46Å | 1.46Å | |
| N2 | C5 | sing | 1.35Å | 1.35Å | Aromatic |
| N2 | N1 | sing | 1.40Å | 1.35Å | Aromatic |
| C5 | C4 | doub | 1.35Å | 1.38Å | Aromatic |
| N1 | C3 | doub | 1.31Å | 1.34Å | Aromatic |
| C4 | C3 | sing | 1.40Å | 1.41Å | Aromatic |
| C3 | C7 | sing | 1.51Å | 1.49Å | |
| C7 | N6 | sing | 1.47Å | 1.47Å | |
| N6 | C10 | sing | 1.47Å | 1.47Å | |
| C10 | C11 | sing | 1.53Å | 1.54Å | |
| C11 | C9 | sing | 1.51Å | 1.52Å | |
| C12 | C9 | doub | 1.38Å | 1.38Å | Aromatic |
| C12 | C14 | sing | 1.38Å | 1.39Å | Aromatic |
| C9 | C13 | sing | 1.38Å | 1.39Å | Aromatic |
| C14 | C16 | doub | 1.38Å | 1.40Å | Aromatic |
| C13 | C15 | doub | 1.38Å | 1.39Å | Aromatic |
| C16 | C15 | sing | 1.38Å | 1.38Å | Aromatic |
| C16 | H1 | sing | 1.08Å | 1.08Å | |
| C14 | H2 | sing | 1.08Å | 1.08Å | |
| C15 | H3 | sing | 1.08Å | 1.08Å | |
| C12 | H4 | sing | 1.08Å | 1.08Å | |
| C13 | H5 | sing | 1.08Å | 1.08Å | |
| C4 | H6 | sing | 1.08Å | 1.08Å | |
| C5 | H7 | sing | 1.08Å | 1.08Å | |
| C8 | H8 | sing | 1.09Å | 1.10Å | |
| C8 | H9 | sing | 1.09Å | 1.10Å | |
| C8 | H10 | sing | 1.09Å | 1.10Å | |
| C11 | H11 | sing | 1.09Å | 1.10Å | |
| C11 | H12 | sing | 1.09Å | 1.10Å | |
| C7 | H13 | sing | 1.09Å | 1.10Å | |
| C7 | H14 | sing | 1.09Å | 1.10Å | |
| C10 | H15 | sing | 1.09Å | 1.10Å | |
| C10 | H16 | sing | 1.09Å | 1.10Å | |
| N6 | H17 | sing | 1.01Å | 1.00Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C8 | N2 | C5 | 126.1° | 126.1° |
| C8 | N2 | N1 | 121.0° | 126.1° |
| N2 | C8 | H8 | 109.5° | 109.5° |
| N2 | C8 | H9 | 109.5° | 109.4° |
| N2 | C8 | H10 | 109.5° | 109.5° |
| C5 | N2 | N1 | 113.0° | 107.9° |
| N2 | C5 | C4 | 105.3° | 107.8° |
| N2 | C5 | H7 | 127.3° | 126.1° |
| N2 | N1 | C3 | 105.4° | 108.2° |
| C5 | C4 | C3 | 106.7° | 107.9° |
| C5 | C4 | H6 | 126.7° | 126.0° |
| C4 | C5 | H7 | 127.4° | 126.1° |
| N1 | C3 | C4 | 109.6° | 108.2° |
| N1 | C3 | C7 | 122.1° | 125.9° |
| C4 | C3 | C7 | 128.3° | 125.9° |
| C3 | C4 | H6 | 126.6° | 126.0° |
| C3 | C7 | N6 | 109.4° | 109.5° |
| C3 | C7 | H13 | 109.5° | 109.5° |
| C3 | C7 | H14 | 109.5° | 109.4° |
| C7 | N6 | C10 | 109.5° | 111.0° |
| N6 | C7 | H13 | 109.5° | 109.5° |
| N6 | C7 | H14 | 109.5° | 109.5° |
| C7 | N6 | H17 | 109.5° | 111.0° |
| N6 | C10 | C11 | 113.4° | 109.5° |
| N6 | C10 | H15 | 108.5° | 109.5° |
| N6 | C10 | H16 | 108.5° | 109.4° |
| C10 | N6 | H17 | 109.5° | 111.0° |
| C10 | C11 | C9 | 113.8° | 109.5° |
| C10 | C11 | H11 | 108.4° | 109.5° |
| C10 | C11 | H12 | 108.4° | 109.5° |
| C11 | C10 | H15 | 108.5° | 109.5° |
| C11 | C10 | H16 | 108.5° | 109.5° |
| C11 | C9 | C12 | 121.6° | 120.0° |
| C11 | C9 | C13 | 120.7° | 120.0° |
| C9 | C11 | H11 | 108.4° | 109.5° |
| C9 | C11 | H12 | 108.4° | 109.5° |
| C9 | C12 | C14 | 120.9° | 120.1° |
| C12 | C9 | C13 | 117.6° | 120.0° |
| C9 | C12 | H4 | 119.5° | 119.9° |
| C12 | C14 | C16 | 120.0° | 120.0° |
| C12 | C14 | H2 | 120.0° | 120.0° |
| C14 | C12 | H4 | 119.5° | 120.0° |
| C9 | C13 | C15 | 123.1° | 120.0° |
| C9 | C13 | H5 | 118.5° | 120.0° |
| C14 | C16 | C15 | 120.3° | 120.0° |
| C14 | C16 | H1 | 119.9° | 119.9° |
| C16 | C14 | H2 | 120.0° | 120.0° |
| C13 | C15 | C16 | 118.0° | 120.0° |
| C13 | C15 | H3 | 121.0° | 120.0° |
| C15 | C13 | H5 | 118.5° | 120.0° |
| C15 | C16 | H1 | 119.8° | 120.0° |
| C16 | C15 | H3 | 121.0° | 120.0° |
| H8 | C8 | H9 | 109.5° | 109.5° |
| H8 | C8 | H10 | 109.5° | 109.5° |
| H9 | C8 | H10 | 109.5° | 109.5° |
| H11 | C11 | H12 | 109.4° | 109.4° |
| H13 | C7 | H14 | 109.5° | 109.4° |
| H15 | C10 | H16 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C8 | N2 | C5 | N1 | 178.9° | 179.8° |
| C8 | N2 | C5 | C4 | 178.6° | 180.0° |
| C8 | N2 | N1 | C3 | 178.0° | 179.8° |
| C8 | N2 | C5 | H7 | 1.4° | 0.0° |
| N2 | C8 | H8 | H9 | 120.0° | 120.0° |
| N2 | C8 | H8 | H10 | 120.0° | 120.0° |
| N2 | C8 | H9 | H10 | 120.0° | 120.0° |
| N2 | C5 | C4 | H7 | 180.0° | 180.0° |
| C5 | N2 | N1 | C3 | 0.9° | 0.4° |
| N2 | C5 | C4 | C3 | 0.5° | 0.0° |
| N2 | C5 | C4 | H6 | 179.5° | 179.8° |
| C5 | N2 | C8 | H8 | 178.8° | 90.0° |
| C5 | N2 | C8 | H9 | 58.8° | 150.0° |
| C5 | N2 | C8 | H10 | 61.2° | 30.0° |
| N1 | N2 | C5 | C4 | 0.2° | 0.2° |
| N2 | N1 | C3 | C4 | 1.2° | 0.4° |
| N2 | N1 | C3 | C7 | 180.0° | 179.6° |
| N1 | N2 | C5 | H7 | 179.8° | 179.8° |
| N1 | N2 | C8 | H8 | 0.0° | 90.3° |
| N1 | N2 | C8 | H9 | 120.0° | 29.7° |
| N1 | N2 | C8 | H10 | 120.0° | 149.7° |
| C5 | C4 | C3 | N1 | 1.1° | 0.3° |
| C5 | C4 | C3 | H6 | 180.0° | 179.7° |
| C5 | C4 | C3 | C7 | 179.8° | 179.8° |
| N1 | C3 | C4 | C7 | 178.6° | 180.0° |
| N1 | C3 | C7 | N6 | 119.9° | 85.0° |
| N1 | C3 | C4 | H6 | 178.9° | 180.0° |
| N1 | C3 | C7 | H13 | 0.1° | 35.1° |
| N1 | C3 | C7 | H14 | 120.1° | 155.0° |
| C4 | C3 | C7 | N6 | 61.6° | 95.0° |
| C3 | C4 | C5 | H7 | 179.5° | 180.0° |
| C4 | C3 | C7 | H13 | 178.4° | 145.0° |
| C4 | C3 | C7 | H14 | 58.3° | 25.0° |
| C3 | C7 | N6 | H13 | 120.0° | 120.1° |
| C3 | C7 | N6 | H14 | 120.0° | 120.0° |
| C3 | C7 | N6 | C10 | 174.0° | 180.0° |
| C7 | C3 | C4 | H6 | 0.2° | 0.0° |
| C3 | C7 | H13 | H14 | 120.1° | 119.9° |
| C3 | C7 | N6 | H17 | 54.0° | 56.0° |
| C7 | N6 | C10 | H17 | 120.0° | 124.0° |
| C7 | N6 | C10 | C11 | 175.2° | 180.0° |
| N6 | C7 | H13 | H14 | 120.0° | 120.0° |
| C7 | N6 | C10 | H15 | 64.2° | 60.0° |
| C7 | N6 | C10 | H16 | 54.6° | 60.0° |
| N6 | C10 | C11 | H15 | 120.6° | 120.0° |
| N6 | C10 | C11 | H16 | 120.6° | 120.0° |
| N6 | C10 | C11 | C9 | 141.3° | 180.0° |
| N6 | C10 | C11 | H11 | 98.0° | 60.0° |
| N6 | C10 | C11 | H12 | 20.7° | 60.0° |
| C10 | N6 | C7 | H13 | 66.0° | 60.0° |
| C10 | N6 | C7 | H14 | 54.0° | 60.0° |
| N6 | C10 | H15 | H16 | 118.2° | 119.9° |
| C10 | C11 | C9 | H11 | 120.7° | 120.0° |
| C10 | C11 | C9 | H12 | 120.7° | 120.0° |
| C10 | C11 | C9 | C12 | 95.7° | 90.0° |
| C10 | C11 | C9 | C13 | 83.9° | 90.2° |
| C10 | C11 | H11 | H12 | 118.0° | 120.0° |
| C11 | C10 | H15 | H16 | 118.2° | 120.0° |
| C11 | C10 | N6 | H17 | 55.2° | 56.1° |
| C11 | C9 | C12 | C13 | 179.5° | 179.8° |
| C11 | C9 | C12 | C14 | 179.6° | 180.0° |
| C11 | C9 | C13 | C15 | 178.6° | 179.8° |
| C11 | C9 | C12 | H4 | 0.3° | 0.2° |
| C11 | C9 | C13 | H5 | 1.4° | 0.2° |
| C9 | C11 | H11 | H12 | 118.0° | 120.0° |
| C9 | C11 | C10 | H15 | 20.7° | 60.0° |
| C9 | C11 | C10 | H16 | 98.1° | 60.0° |
| C9 | C12 | C14 | H4 | 180.0° | 179.8° |
| C9 | C12 | C14 | C16 | 1.2° | 0.0° |
| C12 | C9 | C13 | C15 | 1.0° | 0.4° |
| C9 | C12 | C14 | H2 | 178.8° | 180.0° |
| C12 | C9 | C13 | H5 | 179.0° | 180.0° |
| C12 | C9 | C11 | H11 | 143.7° | 150.0° |
| C12 | C9 | C11 | H12 | 25.0° | 30.1° |
| C14 | C12 | C9 | C13 | 0.8° | 0.2° |
| C12 | C14 | C16 | H2 | 180.0° | 179.9° |
| C12 | C14 | C16 | C15 | 0.2° | 0.0° |
| C12 | C14 | C16 | H1 | 179.8° | 179.8° |
| C9 | C13 | C15 | H5 | 180.0° | 179.5° |
| C9 | C13 | C15 | C16 | 2.3° | 0.4° |
| C9 | C13 | C15 | H3 | 177.7° | 179.5° |
| C13 | C9 | C12 | H4 | 179.2° | 180.0° |
| C13 | C9 | C11 | H11 | 36.8° | 29.8° |
| C13 | C9 | C11 | H12 | 155.5° | 149.7° |
| C14 | C16 | C15 | C13 | 1.9° | 0.2° |
| C14 | C16 | C15 | H1 | 180.0° | 179.8° |
| C14 | C16 | C15 | H3 | 178.1° | 179.7° |
| C16 | C14 | C12 | H4 | 178.8° | 179.8° |
| C13 | C15 | C16 | H3 | 180.0° | 179.9° |
| C13 | C15 | C16 | H1 | 178.1° | 180.0° |
| C15 | C16 | C14 | H2 | 179.8° | 180.0° |
| C16 | C15 | C13 | H5 | 177.7° | 180.0° |
| H1 | C16 | C14 | H2 | 0.2° | 0.3° |
| H1 | C16 | C15 | H3 | 1.9° | 0.0° |
| H2 | C14 | C12 | H4 | 1.2° | 0.2° |
| H3 | C15 | C13 | H5 | 2.3° | 0.0° |
| H6 | C4 | C5 | H7 | 0.5° | 0.3° |
| H8 | C8 | H9 | H10 | 120.0° | 120.0° |
| H11 | C11 | C10 | H15 | 141.4° | 180.0° |
| H11 | C11 | C10 | H16 | 22.6° | 60.0° |
| H12 | C11 | C10 | H15 | 99.9° | 60.1° |
| H12 | C11 | C10 | H16 | 141.3° | 179.9° |
| H13 | C7 | N6 | H17 | 174.0° | 176.1° |
| H14 | C7 | N6 | H17 | 66.0° | 64.0° |
| H15 | C10 | N6 | H17 | 175.8° | 64.0° |
| H16 | C10 | N6 | H17 | 65.4° | 176.1° |
