6S9
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| N4 | N3 | sing | 1.40Å | 1.38Å | Aromatic |
| N4 | C | sing | 1.37Å | 1.36Å | Aromatic |
| C4 | C | doub | 1.39Å | 1.39Å | Aromatic |
| C4 | C3 | sing | 1.38Å | 1.40Å | Aromatic |
| N3 | C13 | doub | 1.31Å | 1.33Å | Aromatic |
| C | C1 | sing | 1.41Å | 1.41Å | Aromatic |
| C9 | C10 | doub | 1.38Å | 1.38Å | Aromatic |
| C9 | C8 | sing | 1.38Å | 1.39Å | Aromatic |
| N1 | C3 | sing | 1.39Å | 1.41Å | |
| N1 | C5 | sing | 1.35Å | 1.38Å | |
| C3 | N | doub | 1.33Å | 1.35Å | Aromatic |
| C19 | C17 | sing | 1.51Å | 1.50Å | |
| C13 | C1 | sing | 1.47Å | 1.44Å | Aromatic |
| C13 | C14 | sing | 1.48Å | 1.49Å | |
| C18 | C17 | doub | 1.38Å | 1.39Å | Aromatic |
| C18 | C14 | sing | 1.40Å | 1.39Å | Aromatic |
| C10 | C11 | sing | 1.38Å | 1.38Å | Aromatic |
| C1 | C2 | doub | 1.39Å | 1.39Å | Aromatic |
| O | C5 | doub | 1.22Å | 1.23Å | |
| C8 | C7 | doub | 1.38Å | 1.39Å | Aromatic |
| C5 | N2 | sing | 1.35Å | 1.35Å | |
| N | C2 | sing | 1.32Å | 1.34Å | Aromatic |
| C17 | N5 | sing | 1.32Å | 1.35Å | Aromatic |
| C14 | C15 | doub | 1.40Å | 1.39Å | Aromatic |
| C11 | C12 | doub | 1.38Å | 1.38Å | Aromatic |
| N2 | C6 | sing | 1.47Å | 1.46Å | |
| C7 | C12 | sing | 1.38Å | 1.39Å | Aromatic |
| C7 | C6 | sing | 1.51Å | 1.51Å | |
| N5 | C16 | doub | 1.32Å | 1.34Å | Aromatic |
| C15 | C16 | sing | 1.38Å | 1.38Å | Aromatic |
| N2 | H4 | sing | 0.97Å | 1.00Å | |
| C6 | H6 | sing | 1.09Å | 1.10Å | |
| C6 | H5 | sing | 1.09Å | 1.10Å | |
| C12 | H11 | sing | 1.08Å | 1.08Å | |
| C11 | H10 | sing | 1.08Å | 1.08Å | |
| C10 | H9 | sing | 1.08Å | 1.08Å | |
| C9 | H8 | sing | 1.08Å | 1.08Å | |
| C8 | H7 | sing | 1.08Å | 1.08Å | |
| N1 | H3 | sing | 0.97Å | 1.00Å | |
| C2 | H1 | sing | 1.08Å | 1.08Å | |
| C4 | H2 | sing | 1.08Å | 1.08Å | |
| N4 | H | sing | 0.97Å | 1.00Å | |
| C18 | H14 | sing | 1.08Å | 1.08Å | |
| C19 | H16 | sing | 1.09Å | 1.10Å | |
| C19 | H17 | sing | 1.09Å | 1.10Å | |
| C19 | H15 | sing | 1.09Å | 1.10Å | |
| C16 | H13 | sing | 1.08Å | 1.08Å | |
| C15 | H12 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| N3 | N4 | C | 112.1° | 109.3° |
| N4 | N3 | C13 | 106.1° | 110.0° |
| N3 | N4 | H | 124.0° | 125.3° |
| N4 | C | C4 | 131.4° | 134.7° |
| N4 | C | C1 | 106.5° | 107.0° |
| C | N4 | H | 123.9° | 125.4° |
| C | C4 | C3 | 116.7° | 118.8° |
| C4 | C | C1 | 122.0° | 118.3° |
| C | C4 | H2 | 121.7° | 120.6° |
| C4 | C3 | N1 | 121.8° | 119.4° |
| C4 | C3 | N | 123.1° | 121.3° |
| C3 | C4 | H2 | 121.6° | 120.6° |
| N3 | C13 | C1 | 110.6° | 107.6° |
| N3 | C13 | C14 | 122.4° | 126.2° |
| C | C1 | C13 | 104.7° | 106.1° |
| C | C1 | C2 | 115.3° | 119.2° |
| C10 | C9 | C8 | 120.2° | 120.0° |
| C9 | C10 | C11 | 119.7° | 120.0° |
| C9 | C10 | H9 | 120.2° | 120.0° |
| C10 | C9 | H8 | 119.9° | 120.0° |
| C9 | C8 | C7 | 120.7° | 120.0° |
| C8 | C9 | H8 | 119.9° | 120.0° |
| C9 | C8 | H7 | 119.6° | 120.0° |
| C3 | N1 | C5 | 134.2° | 120.0° |
| N1 | C3 | N | 115.1° | 119.3° |
| C3 | N1 | H3 | 112.9° | 120.0° |
| N1 | C5 | O | 122.3° | 119.9° |
| N1 | C5 | N2 | 115.4° | 120.0° |
| C5 | N1 | H3 | 112.9° | 119.9° |
| C3 | N | C2 | 118.2° | 122.2° |
| C19 | C17 | C18 | 121.9° | 119.5° |
| C19 | C17 | N5 | 116.9° | 119.5° |
| C17 | C19 | H16 | 109.5° | 109.5° |
| C17 | C19 | H17 | 109.5° | 109.5° |
| C17 | C19 | H15 | 109.5° | 109.5° |
| C1 | C13 | C14 | 127.0° | 126.2° |
| C13 | C1 | C2 | 140.0° | 134.7° |
| C13 | C14 | C18 | 120.6° | 120.9° |
| C13 | C14 | C15 | 120.7° | 120.9° |
| C17 | C18 | C14 | 119.9° | 119.0° |
| C18 | C17 | N5 | 121.1° | 120.9° |
| C17 | C18 | H14 | 120.1° | 120.5° |
| C18 | C14 | C15 | 118.5° | 118.2° |
| C14 | C18 | H14 | 120.0° | 120.5° |
| C10 | C11 | C12 | 120.2° | 120.0° |
| C10 | C11 | H10 | 119.9° | 120.0° |
| C11 | C10 | H9 | 120.2° | 120.0° |
| C1 | C2 | N | 124.7° | 120.3° |
| C1 | C2 | H1 | 117.6° | 119.9° |
| O | C5 | N2 | 122.3° | 120.0° |
| C8 | C7 | C12 | 118.4° | 120.0° |
| C8 | C7 | C6 | 121.6° | 120.0° |
| C7 | C8 | H7 | 119.7° | 120.0° |
| C5 | N2 | C6 | 122.8° | 120.0° |
| C5 | N2 | H4 | 118.6° | 120.0° |
| N | C2 | H1 | 117.6° | 119.9° |
| C17 | N5 | C16 | 118.7° | 122.0° |
| C14 | C15 | C16 | 118.5° | 119.0° |
| C14 | C15 | H12 | 120.8° | 120.6° |
| C11 | C12 | C7 | 120.9° | 120.0° |
| C11 | C12 | H11 | 119.6° | 120.0° |
| C12 | C11 | H10 | 119.9° | 120.0° |
| N2 | C6 | C7 | 115.7° | 109.4° |
| C6 | N2 | H4 | 118.6° | 120.0° |
| N2 | C6 | H6 | 107.9° | 109.5° |
| N2 | C6 | H5 | 107.9° | 109.5° |
| C12 | C7 | C6 | 120.0° | 120.0° |
| C7 | C12 | H11 | 119.6° | 120.0° |
| C7 | C6 | H6 | 107.9° | 109.5° |
| C7 | C6 | H5 | 107.9° | 109.5° |
| N5 | C16 | C15 | 123.3° | 120.9° |
| N5 | C16 | H13 | 118.4° | 119.6° |
| C15 | C16 | H13 | 118.3° | 119.5° |
| C16 | C15 | H12 | 120.8° | 120.4° |
| H6 | C6 | H5 | 109.5° | 109.5° |
| H16 | C19 | H17 | 109.5° | 109.5° |
| H16 | C19 | H15 | 109.4° | 109.4° |
| H17 | C19 | H15 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| N3 | N4 | C | H | 180.0° | 179.9° |
| N3 | N4 | C | C4 | 177.9° | 179.9° |
| N3 | N4 | C | C1 | 0.8° | 0.0° |
| N4 | N3 | C13 | C1 | 0.6° | 0.0° |
| N4 | N3 | C13 | C14 | 178.8° | 180.0° |
| N4 | C | C4 | C1 | 176.8° | 179.9° |
| N4 | C | C4 | C3 | 176.0° | 180.0° |
| C | N4 | N3 | C13 | 0.9° | 0.0° |
| N4 | C | C1 | C13 | 0.3° | 0.0° |
| N4 | C | C1 | C2 | 177.9° | 179.7° |
| N4 | C | C4 | H2 | 4.0° | 0.1° |
| C | C4 | C3 | H2 | 180.0° | 180.0° |
| C | C4 | C3 | N1 | 177.2° | 180.0° |
| C | C4 | C3 | N | 1.5° | 0.4° |
| C4 | C | C1 | C13 | 177.8° | 179.9° |
| C4 | C | C1 | C2 | 0.4° | 0.3° |
| C4 | C | N4 | H | 2.1° | 0.1° |
| C3 | C4 | C | C1 | 0.7° | 0.0° |
| C4 | C3 | N1 | N | 178.9° | 179.6° |
| C4 | C3 | N1 | C5 | 177.8° | 174.9° |
| C4 | C3 | N | C2 | 1.1° | 0.4° |
| C4 | C3 | N1 | H3 | 2.3° | 5.0° |
| N3 | C13 | C1 | C | 0.2° | 0.0° |
| N3 | C13 | C1 | C14 | 179.4° | 180.0° |
| N3 | C13 | C14 | C18 | 34.8° | 34.7° |
| N3 | C13 | C1 | C2 | 177.7° | 179.6° |
| N3 | C13 | C14 | C15 | 150.3° | 145.1° |
| C13 | N3 | N4 | H | 179.1° | 179.9° |
| C | C1 | C13 | C2 | 177.5° | 179.6° |
| C | C1 | C13 | C14 | 179.2° | 180.0° |
| C | C1 | C2 | N | 1.0° | 0.3° |
| C | C1 | C2 | H1 | 179.0° | 179.7° |
| C1 | C | C4 | H2 | 179.2° | 180.0° |
| C1 | C | N4 | H | 179.2° | 179.9° |
| C10 | C9 | C8 | H8 | 180.0° | 179.8° |
| C9 | C10 | C11 | H9 | 180.0° | 179.9° |
| C10 | C9 | C8 | C7 | 0.7° | 0.6° |
| C9 | C10 | C11 | C12 | 1.4° | 0.0° |
| C9 | C10 | C11 | H10 | 178.6° | 180.0° |
| C10 | C9 | C8 | H7 | 179.3° | 180.0° |
| C8 | C9 | C10 | C11 | 0.6° | 0.3° |
| C9 | C8 | C7 | H7 | 180.0° | 179.4° |
| C9 | C8 | C7 | C12 | 1.2° | 0.7° |
| C9 | C8 | C7 | C6 | 177.9° | 179.7° |
| C8 | C9 | C10 | H9 | 179.4° | 179.7° |
| C3 | N1 | C5 | H3 | 180.0° | 179.9° |
| C3 | N1 | C5 | O | 178.0° | 5.1° |
| C3 | N1 | C5 | N2 | 0.9° | 174.6° |
| N1 | C3 | N | C2 | 177.8° | 180.0° |
| N1 | C3 | C4 | H2 | 2.8° | 0.0° |
| C5 | N1 | C3 | N | 1.1° | 5.5° |
| N1 | C5 | O | N2 | 176.9° | 179.7° |
| N1 | C5 | N2 | C6 | 174.8° | 179.7° |
| N1 | C5 | N2 | H4 | 5.2° | 0.3° |
| C3 | N | C2 | C1 | 0.3° | 0.0° |
| N | C3 | N1 | H3 | 178.9° | 174.6° |
| C3 | N | C2 | H1 | 179.7° | 180.0° |
| N | C3 | C4 | H2 | 178.4° | 179.7° |
| C19 | C17 | C18 | N5 | 177.3° | 180.0° |
| C19 | C17 | C18 | C14 | 175.8° | 180.0° |
| C19 | C17 | N5 | C16 | 176.7° | 180.0° |
| C19 | C17 | C18 | H14 | 4.2° | 0.0° |
| C17 | C19 | H16 | H17 | 120.0° | 120.0° |
| C17 | C19 | H16 | H15 | 120.0° | 119.9° |
| C17 | C19 | H17 | H15 | 120.0° | 120.0° |
| C1 | C13 | C14 | C18 | 145.9° | 145.3° |
| C13 | C1 | C2 | N | 176.4° | 179.8° |
| C1 | C13 | C14 | C15 | 29.0° | 35.0° |
| C13 | C1 | C2 | H1 | 3.6° | 0.1° |
| C13 | C14 | C18 | C17 | 173.7° | 180.0° |
| C13 | C14 | C18 | C15 | 175.0° | 179.7° |
| C14 | C13 | C1 | C2 | 1.7° | 0.4° |
| C13 | C14 | C15 | C16 | 174.6° | 179.8° |
| C13 | C14 | C18 | H14 | 6.3° | 0.0° |
| C13 | C14 | C15 | H12 | 5.4° | 0.0° |
| C17 | C18 | C14 | H14 | 180.0° | 180.0° |
| C17 | C18 | C14 | C15 | 1.3° | 0.2° |
| C18 | C17 | N5 | C16 | 0.8° | 0.0° |
| C18 | C17 | C19 | H16 | 177.4° | 89.9° |
| C18 | C17 | C19 | H17 | 57.5° | 150.0° |
| C18 | C17 | C19 | H15 | 62.6° | 30.0° |
| C14 | C18 | C17 | N5 | 1.6° | 0.0° |
| C18 | C14 | C15 | C16 | 0.4° | 0.5° |
| C18 | C14 | C15 | H12 | 179.6° | 179.7° |
| C10 | C11 | C12 | H10 | 180.0° | 179.9° |
| C10 | C11 | C12 | C7 | 0.9° | 0.0° |
| C10 | C11 | C12 | H11 | 179.1° | 180.0° |
| C11 | C10 | C9 | H8 | 179.4° | 180.0° |
| C1 | C2 | N | H1 | 180.0° | 180.0° |
| O | C5 | N2 | C6 | 2.3° | 0.0° |
| O | C5 | N2 | H4 | 177.6° | 180.0° |
| O | C5 | N1 | H3 | 2.0° | 175.0° |
| C8 | C7 | C12 | C11 | 0.4° | 0.3° |
| C8 | C7 | C6 | N2 | 27.3° | 90.3° |
| C8 | C7 | C12 | C6 | 179.1° | 179.6° |
| C8 | C7 | C6 | H6 | 93.6° | 149.7° |
| C8 | C7 | C6 | H5 | 148.2° | 29.6° |
| C8 | C7 | C12 | H11 | 179.6° | 179.7° |
| C7 | C8 | C9 | H8 | 179.3° | 179.6° |
| C5 | N2 | C6 | H4 | 180.0° | 180.0° |
| C5 | N2 | C6 | C7 | 93.6° | 180.0° |
| C5 | N2 | C6 | H6 | 145.5° | 60.0° |
| C5 | N2 | C6 | H5 | 27.3° | 60.1° |
| N2 | C5 | N1 | H3 | 179.2° | 5.3° |
| C17 | N5 | C16 | C15 | 0.2° | 0.3° |
| N5 | C17 | C18 | H14 | 178.4° | 180.0° |
| N5 | C17 | C19 | H16 | 0.0° | 90.0° |
| N5 | C17 | C19 | H17 | 120.0° | 30.0° |
| N5 | C17 | C19 | H15 | 120.0° | 150.1° |
| C17 | N5 | C16 | H13 | 179.8° | 179.9° |
| C14 | C15 | C16 | N5 | 0.4° | 0.5° |
| C14 | C15 | C16 | H12 | 180.0° | 179.8° |
| C15 | C14 | C18 | H14 | 178.7° | 179.7° |
| C14 | C15 | C16 | H13 | 179.6° | 179.7° |
| C11 | C12 | C7 | H11 | 180.0° | 180.0° |
| C11 | C12 | C7 | C6 | 178.7° | 180.0° |
| C12 | C11 | C10 | H9 | 178.6° | 180.0° |
| N2 | C6 | C7 | C12 | 153.6° | 90.0° |
| N2 | C6 | C7 | H6 | 120.9° | 120.0° |
| N2 | C6 | C7 | H5 | 120.9° | 120.0° |
| N2 | C6 | H6 | H5 | 117.2° | 120.0° |
| C12 | C7 | C6 | H6 | 85.5° | 29.9° |
| C12 | C7 | C6 | H5 | 32.7° | 150.0° |
| C7 | C12 | C11 | H10 | 179.1° | 179.9° |
| C12 | C7 | C8 | H7 | 178.9° | 180.0° |
| C7 | C6 | N2 | H4 | 86.4° | 0.0° |
| C7 | C6 | H6 | H5 | 117.1° | 120.0° |
| C6 | C7 | C12 | H11 | 1.3° | 0.0° |
| C6 | C7 | C8 | H7 | 2.1° | 0.3° |
| N5 | C16 | C15 | H13 | 180.0° | 179.8° |
| N5 | C16 | C15 | H12 | 179.6° | 179.7° |
| H4 | N2 | C6 | H6 | 34.5° | 119.9° |
| H4 | N2 | C6 | H5 | 152.7° | 120.0° |
| H11 | C12 | C11 | H10 | 0.9° | 0.1° |
| H10 | C11 | C10 | H9 | 1.4° | 0.1° |
| H9 | C10 | C9 | H8 | 0.6° | 0.1° |
| H8 | C9 | C8 | H7 | 0.7° | 0.2° |
| H16 | C19 | H17 | H15 | 120.0° | 119.9° |
| H13 | C16 | C15 | H12 | 0.4° | 0.1° |
