7KA
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C8 | C9 | doub | 1.36Å | 1.36Å | Aromatic |
| C8 | C7 | sing | 1.40Å | 1.40Å | Aromatic |
| C9 | N1 | sing | 1.35Å | 1.35Å | Aromatic |
| C7 | C6 | doub | 1.38Å | 1.38Å | Aromatic |
| N1 | C6 | sing | 1.38Å | 1.38Å | Aromatic |
| N1 | N2 | sing | 1.40Å | 1.40Å | |
| C6 | C5 | sing | 1.46Å | 1.46Å | |
| N28 | C24 | sing | 1.38Å | 1.38Å | |
| N27 | C26 | trip | 1.14Å | 1.14Å | |
| N2 | C3 | doub | 1.29Å | 1.29Å | |
| C26 | C25 | sing | 1.43Å | 1.43Å | |
| C24 | C25 | doub | 1.41Å | 1.42Å | Aromatic |
| C24 | N23 | sing | 1.33Å | 1.33Å | Aromatic |
| C5 | O10 | doub | 1.22Å | 1.22Å | |
| C5 | N4 | sing | 1.35Å | 1.36Å | |
| C25 | C20 | sing | 1.41Å | 1.42Å | Aromatic |
| N23 | C22 | doub | 1.32Å | 1.33Å | Aromatic |
| C22 | N21 | sing | 1.32Å | 1.32Å | Aromatic |
| C20 | N21 | doub | 1.33Å | 1.34Å | Aromatic |
| C20 | N19 | sing | 1.38Å | 1.39Å | |
| C3 | N4 | sing | 1.37Å | 1.39Å | |
| C3 | C17 | sing | 1.51Å | 1.51Å | |
| N19 | C17 | sing | 1.47Å | 1.47Å | |
| N4 | C11 | sing | 1.40Å | 1.40Å | |
| C17 | C29 | sing | 1.53Å | 1.53Å | |
| C11 | C16 | doub | 1.39Å | 1.39Å | Aromatic |
| C11 | C12 | sing | 1.39Å | 1.39Å | Aromatic |
| C16 | C15 | sing | 1.38Å | 1.38Å | Aromatic |
| C12 | C13 | doub | 1.38Å | 1.39Å | Aromatic |
| C15 | C14 | doub | 1.38Å | 1.38Å | Aromatic |
| C13 | C14 | sing | 1.38Å | 1.39Å | Aromatic |
| C7 | H1 | sing | 1.08Å | 1.08Å | |
| C8 | H2 | sing | 1.08Å | 1.08Å | |
| C9 | H3 | sing | 1.08Å | 1.08Å | |
| C12 | H4 | sing | 1.08Å | 1.08Å | |
| C13 | H5 | sing | 1.08Å | 1.08Å | |
| C14 | H6 | sing | 1.08Å | 1.08Å | |
| C15 | H7 | sing | 1.08Å | 1.08Å | |
| C16 | H8 | sing | 1.08Å | 1.08Å | |
| C17 | H9 | sing | 1.09Å | 1.10Å | |
| N19 | H10 | sing | 0.97Å | 1.00Å | |
| C22 | H11 | sing | 1.08Å | 1.08Å | |
| N28 | H12 | sing | 0.97Å | 1.00Å | |
| N28 | H13 | sing | 0.97Å | 1.00Å | |
| C29 | H14 | sing | 1.09Å | 1.10Å | |
| C29 | H15 | sing | 1.09Å | 1.10Å | |
| C29 | H16 | sing | 1.09Å | 1.10Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C9 | C8 | C7 | 108.1° | 107.9° |
| C8 | C9 | N1 | 109.0° | 109.1° |
| C9 | C8 | H2 | 126.0° | 126.1° |
| C8 | C9 | H3 | 125.5° | 125.4° |
| C8 | C7 | C6 | 106.5° | 106.8° |
| C8 | C7 | H1 | 126.8° | 126.6° |
| C7 | C8 | H2 | 125.9° | 126.0° |
| C9 | N1 | C6 | 108.2° | 108.4° |
| C9 | N1 | N2 | 132.4° | 132.7° |
| N1 | C9 | H3 | 125.5° | 125.5° |
| C7 | C6 | N1 | 108.2° | 107.8° |
| C7 | C6 | C5 | 134.0° | 133.7° |
| C6 | C7 | H1 | 126.7° | 126.6° |
| C6 | N1 | N2 | 119.4° | 118.8° |
| N1 | C6 | C5 | 117.8° | 118.6° |
| N1 | N2 | C3 | 122.4° | 121.4° |
| C6 | C5 | O10 | 119.4° | 120.9° |
| C6 | C5 | N4 | 118.7° | 118.1° |
| N28 | C24 | C25 | 121.7° | 120.6° |
| N28 | C24 | N23 | 118.9° | 120.6° |
| C24 | N28 | H12 | 109.5° | 120.0° |
| C24 | N28 | H13 | 109.4° | 120.0° |
| N27 | C26 | C25 | 178.8° | 180.0° |
| N2 | C3 | N4 | 121.0° | 122.6° |
| N2 | C3 | C17 | 116.1° | 118.7° |
| C26 | C25 | C24 | 118.6° | 121.1° |
| C26 | C25 | C20 | 123.8° | 121.0° |
| C25 | C24 | N23 | 119.4° | 118.8° |
| C24 | C25 | C20 | 117.6° | 117.9° |
| C24 | N23 | C22 | 120.8° | 121.1° |
| O10 | C5 | N4 | 121.9° | 120.9° |
| C5 | N4 | C3 | 120.7° | 120.5° |
| C5 | N4 | C11 | 117.0° | 119.7° |
| C25 | C20 | N21 | 118.0° | 118.8° |
| C25 | C20 | N19 | 122.4° | 120.6° |
| N23 | C22 | N21 | 122.1° | 122.3° |
| N23 | C22 | H11 | 119.0° | 118.9° |
| C22 | N21 | C20 | 122.0° | 121.1° |
| N21 | C22 | H11 | 118.9° | 118.8° |
| N21 | C20 | N19 | 119.6° | 120.5° |
| C20 | N19 | C17 | 120.8° | 120.0° |
| C20 | N19 | H10 | 106.6° | 119.9° |
| N4 | C3 | C17 | 122.9° | 118.7° |
| C3 | N4 | C11 | 122.3° | 119.7° |
| C3 | C17 | N19 | 108.3° | 109.5° |
| C3 | C17 | C29 | 108.1° | 109.5° |
| C3 | C17 | H9 | 110.0° | 109.5° |
| N19 | C17 | C29 | 110.0° | 109.4° |
| N19 | C17 | H9 | 110.6° | 109.5° |
| C17 | N19 | H10 | 106.6° | 120.0° |
| N4 | C11 | C16 | 117.6° | 120.1° |
| N4 | C11 | C12 | 122.1° | 120.1° |
| C29 | C17 | H9 | 109.7° | 109.5° |
| C17 | C29 | H14 | 109.5° | 109.5° |
| C17 | C29 | H15 | 109.5° | 109.5° |
| C17 | C29 | H16 | 109.5° | 109.5° |
| C16 | C11 | C12 | 120.3° | 119.8° |
| C11 | C16 | C15 | 120.3° | 120.0° |
| C11 | C16 | H8 | 119.9° | 120.0° |
| C11 | C12 | C13 | 119.1° | 119.9° |
| C11 | C12 | H4 | 120.4° | 120.0° |
| C16 | C15 | C14 | 119.4° | 120.0° |
| C16 | C15 | H7 | 120.3° | 120.0° |
| C15 | C16 | H8 | 119.9° | 120.0° |
| C12 | C13 | C14 | 120.3° | 120.1° |
| C13 | C12 | H4 | 120.5° | 120.0° |
| C12 | C13 | H5 | 119.8° | 119.9° |
| C15 | C14 | C13 | 120.6° | 120.2° |
| C15 | C14 | H6 | 119.7° | 119.9° |
| C14 | C15 | H7 | 120.3° | 120.0° |
| C14 | C13 | H5 | 119.8° | 120.0° |
| C13 | C14 | H6 | 119.7° | 119.9° |
| H12 | N28 | H13 | 109.5° | 120.0° |
| H14 | C29 | H15 | 109.5° | 109.5° |
| H14 | C29 | H16 | 109.4° | 109.5° |
| H15 | C29 | H16 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C9 | C8 | C7 | H2 | 180.0° | 179.7° |
| C8 | C9 | N1 | H3 | 180.0° | 179.7° |
| C9 | C8 | C7 | C6 | 0.4° | 0.2° |
| C8 | C9 | N1 | C6 | 0.4° | 0.3° |
| C8 | C9 | N1 | N2 | 179.4° | 180.0° |
| C9 | C8 | C7 | H1 | 179.6° | 179.8° |
| C7 | C8 | C9 | N1 | 0.0° | 0.3° |
| C8 | C7 | C6 | H1 | 180.0° | 180.0° |
| C8 | C7 | C6 | N1 | 0.6° | 0.0° |
| C8 | C7 | C6 | C5 | 179.4° | 179.9° |
| C7 | C8 | C9 | H3 | 180.0° | 180.0° |
| C9 | N1 | C6 | C7 | 0.6° | 0.2° |
| C9 | N1 | C6 | N2 | 179.2° | 179.8° |
| C9 | N1 | C6 | C5 | 179.6° | 179.7° |
| C9 | N1 | N2 | C3 | 179.9° | 179.7° |
| N1 | C9 | C8 | H2 | 180.0° | 180.0° |
| C7 | C6 | N1 | C5 | 179.0° | 179.9° |
| C7 | C6 | N1 | N2 | 179.8° | 179.9° |
| C7 | C6 | C5 | O10 | 0.4° | 0.1° |
| C7 | C6 | C5 | N4 | 179.3° | 179.9° |
| C6 | C7 | C8 | H2 | 179.6° | 179.9° |
| C6 | N1 | N2 | C3 | 1.0° | 0.0° |
| N1 | C6 | C5 | O10 | 179.1° | 180.0° |
| N1 | C6 | C5 | N4 | 0.7° | 0.1° |
| N1 | C6 | C7 | H1 | 179.4° | 180.0° |
| C6 | N1 | C9 | H3 | 179.6° | 179.9° |
| N2 | N1 | C6 | C5 | 1.2° | 0.1° |
| N1 | N2 | C3 | N4 | 0.1° | 0.1° |
| N1 | N2 | C3 | C17 | 179.1° | 180.0° |
| N2 | N1 | C9 | H3 | 0.6° | 0.3° |
| C6 | C5 | O10 | N4 | 179.7° | 180.0° |
| C6 | C5 | N4 | C3 | 0.2° | 0.0° |
| C6 | C5 | N4 | C11 | 178.4° | 179.9° |
| C5 | C6 | C7 | H1 | 0.6° | 0.1° |
| N28 | C24 | C25 | C26 | 0.9° | 0.5° |
| N28 | C24 | C25 | N23 | 179.2° | 179.5° |
| N28 | C24 | C25 | C20 | 179.3° | 180.0° |
| N28 | C24 | N23 | C22 | 179.4° | 179.8° |
| C24 | N28 | H12 | H13 | 120.0° | 180.0° |
| N27 | C26 | C25 | C24 | 165.0° | 51.5° |
| N27 | C26 | C25 | C20 | 15.2° | 129.0° |
| N2 | C3 | N4 | C5 | 0.5° | 0.1° |
| N2 | C3 | N4 | C17 | 178.9° | 179.9° |
| N2 | C3 | C17 | N19 | 31.9° | 35.9° |
| N2 | C3 | N4 | C11 | 178.0° | 180.0° |
| N2 | C3 | C17 | C29 | 87.3° | 84.0° |
| N2 | C3 | C17 | H9 | 152.8° | 156.0° |
| C26 | C25 | C24 | C20 | 179.8° | 179.5° |
| C26 | C25 | C24 | N23 | 179.9° | 180.0° |
| C26 | C25 | C20 | N21 | 179.5° | 180.0° |
| C26 | C25 | C20 | N19 | 0.2° | 0.3° |
| C25 | C24 | N23 | C22 | 0.3° | 0.2° |
| C24 | C25 | C20 | N21 | 0.3° | 0.5° |
| C24 | C25 | C20 | N19 | 180.0° | 179.8° |
| C25 | C24 | N28 | H12 | 179.2° | 0.0° |
| C25 | C24 | N28 | H13 | 60.8° | 180.0° |
| N23 | C24 | C25 | C20 | 0.1° | 0.5° |
| C24 | N23 | C22 | N21 | 0.1° | 0.0° |
| C24 | N23 | C22 | H11 | 179.9° | 180.0° |
| N23 | C24 | N28 | H12 | 0.0° | 179.5° |
| N23 | C24 | N28 | H13 | 120.0° | 0.5° |
| O10 | C5 | N4 | C3 | 179.9° | 180.0° |
| O10 | C5 | N4 | C11 | 1.3° | 0.0° |
| C5 | N4 | C3 | C11 | 178.5° | 179.9° |
| C5 | N4 | C3 | C17 | 178.4° | 180.0° |
| C5 | N4 | C11 | C16 | 98.1° | 89.5° |
| C5 | N4 | C11 | C12 | 80.5° | 90.2° |
| C25 | C20 | N21 | C22 | 0.7° | 0.3° |
| C25 | C20 | N21 | N19 | 179.7° | 179.7° |
| C25 | C20 | N19 | C17 | 173.0° | 179.7° |
| C25 | C20 | N19 | H10 | 51.4° | 0.3° |
| N23 | C22 | N21 | H11 | 180.0° | 180.0° |
| N23 | C22 | N21 | C20 | 0.6° | 0.0° |
| C22 | N21 | C20 | N19 | 179.6° | 180.0° |
| N21 | C20 | N19 | C17 | 7.3° | 0.0° |
| N21 | C20 | N19 | H10 | 128.9° | 180.0° |
| C20 | N21 | C22 | H11 | 179.4° | 180.0° |
| C20 | N19 | C17 | C3 | 87.1° | 155.0° |
| C20 | N19 | C17 | H10 | 121.6° | 180.0° |
| C20 | N19 | C17 | C29 | 155.0° | 85.0° |
| C20 | N19 | C17 | H9 | 33.6° | 35.0° |
| N4 | C3 | C17 | N19 | 149.2° | 144.0° |
| N4 | C3 | C17 | C29 | 91.6° | 96.1° |
| C3 | N4 | C11 | C16 | 80.5° | 90.5° |
| C3 | N4 | C11 | C12 | 101.0° | 89.8° |
| N4 | C3 | C17 | H9 | 28.3° | 23.9° |
| C3 | C17 | N19 | C29 | 118.0° | 120.0° |
| C3 | C17 | N19 | H9 | 120.6° | 120.0° |
| C17 | C3 | N4 | C11 | 3.1° | 0.1° |
| C3 | C17 | C29 | H9 | 120.0° | 120.0° |
| C3 | C17 | N19 | H10 | 151.3° | 25.0° |
| C3 | C17 | C29 | H14 | 180.0° | 176.3° |
| C3 | C17 | C29 | H15 | 60.0° | 63.7° |
| C3 | C17 | C29 | H16 | 60.0° | 56.3° |
| N19 | C17 | C29 | H9 | 121.9° | 120.0° |
| N19 | C17 | C29 | H14 | 61.9° | 63.7° |
| N19 | C17 | C29 | H15 | 58.1° | 56.3° |
| N19 | C17 | C29 | H16 | 178.1° | 176.3° |
| N4 | C11 | C16 | C12 | 178.6° | 179.7° |
| N4 | C11 | C16 | C15 | 179.4° | 179.8° |
| N4 | C11 | C12 | C13 | 179.1° | 180.0° |
| N4 | C11 | C12 | H4 | 0.9° | 0.0° |
| N4 | C11 | C16 | H8 | 0.5° | 0.1° |
| C29 | C17 | N19 | H10 | 33.3° | 95.0° |
| C17 | C29 | H14 | H15 | 120.0° | 120.0° |
| C17 | C29 | H14 | H16 | 120.0° | 120.0° |
| C17 | C29 | H15 | H16 | 120.0° | 120.0° |
| C11 | C16 | C15 | H8 | 180.0° | 179.8° |
| C16 | C11 | C12 | C13 | 0.6° | 0.3° |
| C11 | C16 | C15 | C14 | 0.7° | 0.5° |
| C16 | C11 | C12 | H4 | 179.4° | 179.7° |
| C11 | C16 | C15 | H7 | 179.3° | 179.6° |
| C12 | C11 | C16 | C15 | 0.8° | 0.5° |
| C11 | C12 | C13 | H4 | 180.0° | 180.0° |
| C11 | C12 | C13 | C14 | 0.2° | 0.0° |
| C11 | C12 | C13 | H5 | 179.8° | 180.0° |
| C12 | C11 | C16 | H8 | 179.2° | 179.6° |
| C16 | C15 | C14 | H7 | 180.0° | 179.9° |
| C16 | C15 | C14 | C13 | 0.4° | 0.2° |
| C16 | C15 | C14 | H6 | 179.7° | 179.8° |
| C12 | C13 | C14 | C15 | 0.1° | 0.1° |
| C12 | C13 | C14 | H5 | 180.0° | 179.9° |
| C12 | C13 | C14 | H6 | 179.9° | 179.9° |
| C15 | C14 | C13 | H6 | 180.0° | 180.0° |
| C15 | C14 | C13 | H5 | 179.9° | 180.0° |
| C14 | C15 | C16 | H8 | 179.3° | 179.7° |
| C14 | C13 | C12 | H4 | 179.8° | 180.0° |
| C13 | C14 | C15 | H7 | 179.6° | 179.9° |
| H1 | C7 | C8 | H2 | 0.4° | 0.2° |
| H2 | C8 | C9 | H3 | 0.0° | 0.4° |
| H4 | C12 | C13 | H5 | 0.2° | 0.0° |
| H5 | C13 | C14 | H6 | 0.1° | 0.0° |
| H6 | C14 | C15 | H7 | 0.4° | 0.1° |
| H7 | C15 | C16 | H8 | 0.8° | 0.2° |
| H9 | C17 | N19 | H10 | 88.1° | 145.0° |
| H9 | C17 | C29 | H14 | 60.0° | 56.2° |
| H9 | C17 | C29 | H15 | 180.0° | 176.3° |
| H9 | C17 | C29 | H16 | 60.0° | 63.7° |
| H14 | C29 | H15 | H16 | 120.0° | 120.0° |
