3XK
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| N5 | C19 | trip | 1.14Å | 1.18Å | |
| C19 | C9 | sing | 1.43Å | 1.30Å | |
| C9 | C10 | doub | 1.39Å | 1.41Å | Aromatic |
| C9 | N3 | sing | 1.33Å | 1.34Å | Aromatic |
| C10 | C7 | sing | 1.39Å | 1.40Å | Aromatic |
| N3 | C8 | doub | 1.31Å | 1.33Å | Aromatic |
| C7 | C6 | doub | 1.41Å | 1.40Å | Aromatic |
| C7 | C4 | sing | 1.47Å | 1.39Å | Aromatic |
| C8 | C6 | sing | 1.39Å | 1.37Å | Aromatic |
| C12 | C13 | doub | 1.38Å | 1.41Å | Aromatic |
| C12 | C11 | sing | 1.39Å | 1.40Å | Aromatic |
| C13 | C14 | sing | 1.38Å | 1.41Å | Aromatic |
| C6 | N2 | sing | 1.38Å | 1.36Å | Aromatic |
| C5 | C4 | doub | 1.39Å | 1.40Å | Aromatic |
| C5 | C1 | sing | 1.40Å | 1.41Å | Aromatic |
| C4 | C3 | sing | 1.41Å | 1.38Å | Aromatic |
| C14 | C15 | doub | 1.39Å | 1.39Å | Aromatic |
| C11 | C1 | sing | 1.48Å | 1.50Å | |
| C11 | C16 | doub | 1.39Å | 1.41Å | Aromatic |
| C1 | C2 | doub | 1.40Å | 1.40Å | Aromatic |
| N2 | C3 | sing | 1.38Å | 1.36Å | Aromatic |
| C3 | N1 | doub | 1.33Å | 1.34Å | Aromatic |
| C2 | N1 | sing | 1.31Å | 1.35Å | Aromatic |
| C16 | C15 | sing | 1.39Å | 1.39Å | Aromatic |
| C15 | N4 | sing | 1.40Å | 1.41Å | |
| N4 | C17 | sing | 1.35Å | 1.35Å | |
| C17 | O1 | doub | 1.21Å | 1.22Å | |
| C17 | C18 | sing | 1.51Å | 1.50Å | |
| C2 | H1 | sing | 1.08Å | 1.08Å | |
| N2 | H2 | sing | 0.97Å | 1.00Å | |
| C10 | H3 | sing | 1.08Å | 1.08Å | |
| C8 | H4 | sing | 1.08Å | 1.08Å | |
| C5 | H5 | sing | 1.08Å | 1.08Å | |
| C16 | H6 | sing | 1.08Å | 1.08Å | |
| N4 | H7 | sing | 0.97Å | 1.00Å | |
| C18 | H8 | sing | 1.09Å | 1.10Å | |
| C18 | H9 | sing | 1.09Å | 1.10Å | |
| C18 | H10 | sing | 1.09Å | 1.10Å | |
| C14 | H11 | sing | 1.08Å | 1.08Å | |
| C13 | H12 | sing | 1.08Å | 1.08Å | |
| C12 | H13 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| N5 | C19 | C9 | 173.3° | 179.9° |
| C19 | C9 | C10 | 123.5° | 119.6° |
| C19 | C9 | N3 | 117.0° | 119.7° |
| C10 | C9 | N3 | 119.2° | 120.7° |
| C9 | C10 | C7 | 118.6° | 118.7° |
| C9 | C10 | H3 | 120.8° | 120.7° |
| C9 | N3 | C8 | 122.6° | 122.3° |
| C10 | C7 | C6 | 119.4° | 118.9° |
| C10 | C7 | C4 | 133.3° | 134.7° |
| C7 | C10 | H3 | 120.7° | 120.7° |
| N3 | C8 | C6 | 120.9° | 120.8° |
| N3 | C8 | H4 | 119.6° | 119.6° |
| C6 | C7 | C4 | 107.3° | 106.4° |
| C7 | C6 | C8 | 119.2° | 118.6° |
| C7 | C6 | N2 | 108.3° | 108.3° |
| C7 | C4 | C5 | 134.1° | 133.8° |
| C7 | C4 | C3 | 106.6° | 106.5° |
| C8 | C6 | N2 | 132.4° | 133.1° |
| C6 | C8 | H4 | 119.6° | 119.6° |
| C13 | C12 | C11 | 119.3° | 120.0° |
| C12 | C13 | C14 | 121.2° | 120.2° |
| C12 | C13 | H12 | 119.4° | 120.0° |
| C13 | C12 | H13 | 120.4° | 119.9° |
| C12 | C11 | C1 | 121.6° | 120.1° |
| C12 | C11 | C16 | 118.5° | 119.9° |
| C11 | C12 | H13 | 120.3° | 120.0° |
| C13 | C14 | C15 | 119.7° | 120.2° |
| C13 | C14 | H11 | 120.1° | 119.9° |
| C14 | C13 | H12 | 119.4° | 119.9° |
| C6 | N2 | C3 | 108.1° | 110.6° |
| C6 | N2 | H2 | 125.9° | 124.7° |
| C4 | C5 | C1 | 117.2° | 118.1° |
| C5 | C4 | C3 | 119.2° | 119.6° |
| C4 | C5 | H5 | 121.4° | 120.9° |
| C5 | C1 | C11 | 123.0° | 120.4° |
| C5 | C1 | C2 | 119.5° | 119.0° |
| C1 | C5 | H5 | 121.4° | 121.0° |
| C4 | C3 | N2 | 109.7° | 108.2° |
| C4 | C3 | N1 | 123.9° | 119.9° |
| C14 | C15 | C16 | 118.8° | 120.0° |
| C14 | C15 | N4 | 119.2° | 120.0° |
| C15 | C14 | H11 | 120.2° | 119.9° |
| C1 | C11 | C16 | 119.6° | 120.0° |
| C11 | C1 | C2 | 117.4° | 120.5° |
| C11 | C16 | C15 | 122.4° | 119.8° |
| C11 | C16 | H6 | 118.8° | 120.1° |
| C1 | C2 | N1 | 122.1° | 121.3° |
| C1 | C2 | H1 | 118.9° | 119.3° |
| N2 | C3 | N1 | 126.4° | 131.8° |
| C3 | N2 | H2 | 126.0° | 124.7° |
| C3 | N1 | C2 | 118.0° | 122.0° |
| N1 | C2 | H1 | 118.9° | 119.4° |
| C16 | C15 | N4 | 122.0° | 120.0° |
| C15 | C16 | H6 | 118.8° | 120.1° |
| C15 | N4 | C17 | 129.7° | 120.0° |
| C15 | N4 | H7 | 115.1° | 120.0° |
| N4 | C17 | O1 | 126.6° | 119.9° |
| N4 | C17 | C18 | 114.3° | 120.0° |
| C17 | N4 | H7 | 115.2° | 120.0° |
| O1 | C17 | C18 | 119.0° | 120.0° |
| C17 | C18 | H8 | 109.5° | 109.5° |
| C17 | C18 | H9 | 109.5° | 109.4° |
| C17 | C18 | H10 | 109.5° | 109.4° |
| H8 | C18 | H9 | 109.5° | 109.5° |
| H8 | C18 | H10 | 109.5° | 109.5° |
| H9 | C18 | H10 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| N5 | C19 | C9 | C10 | 96.4° | 145.1° |
| N5 | C19 | C9 | N3 | 78.0° | 34.6° |
| C19 | C9 | C10 | N3 | 174.3° | 179.6° |
| C19 | C9 | C10 | C7 | 177.9° | 180.0° |
| C19 | C9 | N3 | C8 | 177.2° | 179.7° |
| C19 | C9 | C10 | H3 | 2.1° | 0.1° |
| C9 | C10 | C7 | H3 | 180.0° | 180.0° |
| C10 | C9 | N3 | C8 | 2.6° | 0.6° |
| C9 | C10 | C7 | C6 | 1.8° | 0.1° |
| C9 | C10 | C7 | C4 | 178.5° | 179.7° |
| N3 | C9 | C10 | C7 | 3.6° | 0.4° |
| C9 | N3 | C8 | C6 | 0.3° | 0.5° |
| N3 | C9 | C10 | H3 | 176.4° | 179.6° |
| C9 | N3 | C8 | H4 | 179.7° | 180.0° |
| C10 | C7 | C6 | C4 | 179.8° | 179.7° |
| C10 | C7 | C6 | C8 | 1.0° | 0.2° |
| C10 | C7 | C6 | N2 | 178.8° | 179.8° |
| C10 | C7 | C4 | C5 | 0.6° | 0.3° |
| C10 | C7 | C4 | C3 | 178.3° | 179.7° |
| N3 | C8 | C6 | C7 | 2.2° | 0.0° |
| N3 | C8 | C6 | H4 | 180.0° | 179.5° |
| N3 | C8 | C6 | N2 | 179.4° | 180.0° |
| C7 | C6 | C8 | N2 | 177.2° | 180.0° |
| C6 | C7 | C4 | C5 | 179.1° | 180.0° |
| C6 | C7 | C4 | C3 | 1.4° | 0.0° |
| C7 | C6 | N2 | C3 | 0.1° | 0.1° |
| C7 | C6 | N2 | H2 | 180.0° | 180.0° |
| C6 | C7 | C10 | H3 | 178.1° | 180.0° |
| C7 | C6 | C8 | H4 | 177.8° | 179.5° |
| C4 | C7 | C6 | C8 | 178.8° | 180.0° |
| C4 | C7 | C6 | N2 | 0.9° | 0.0° |
| C7 | C4 | C5 | C3 | 177.5° | 180.0° |
| C7 | C4 | C5 | C1 | 178.5° | 180.0° |
| C7 | C4 | C3 | N2 | 1.4° | 0.0° |
| C7 | C4 | C3 | N1 | 178.6° | 180.0° |
| C4 | C7 | C10 | H3 | 1.6° | 0.4° |
| C7 | C4 | C5 | H5 | 1.5° | 0.0° |
| C8 | C6 | N2 | C3 | 177.5° | 179.9° |
| C8 | C6 | N2 | H2 | 2.5° | 0.0° |
| C13 | C12 | C11 | H13 | 180.0° | 179.4° |
| C12 | C13 | C14 | H12 | 180.0° | 179.7° |
| C12 | C13 | C14 | C15 | 0.7° | 0.3° |
| C13 | C12 | C11 | C1 | 178.7° | 179.8° |
| C13 | C12 | C11 | C16 | 4.0° | 0.6° |
| C12 | C13 | C14 | H11 | 179.3° | 179.7° |
| C11 | C12 | C13 | C14 | 2.1° | 0.6° |
| C12 | C11 | C1 | C5 | 24.8° | 0.4° |
| C12 | C11 | C1 | C16 | 174.7° | 179.6° |
| C12 | C11 | C1 | C2 | 152.4° | 179.7° |
| C12 | C11 | C16 | C15 | 4.5° | 0.4° |
| C12 | C11 | C16 | H6 | 175.5° | 179.7° |
| C11 | C12 | C13 | H12 | 177.9° | 179.7° |
| C13 | C14 | C15 | H11 | 180.0° | 179.9° |
| C13 | C14 | C15 | C16 | 1.1° | 0.1° |
| C13 | C14 | C15 | N4 | 179.6° | 180.0° |
| C14 | C13 | C12 | H13 | 177.9° | 180.0° |
| C6 | N2 | C3 | C4 | 0.8° | 0.1° |
| C6 | N2 | C3 | H2 | 180.0° | 180.0° |
| C6 | N2 | C3 | N1 | 179.2° | 180.0° |
| N2 | C6 | C8 | H4 | 0.6° | 0.5° |
| C4 | C5 | C1 | H5 | 180.0° | 180.0° |
| C4 | C5 | C1 | C11 | 178.1° | 179.9° |
| C4 | C5 | C1 | C2 | 0.9° | 0.0° |
| C5 | C4 | C3 | N2 | 179.5° | 180.0° |
| C5 | C4 | C3 | N1 | 0.5° | 0.0° |
| C1 | C5 | C4 | C3 | 1.0° | 0.0° |
| C5 | C1 | C11 | C2 | 177.2° | 179.9° |
| C5 | C1 | C11 | C16 | 160.5° | 180.0° |
| C5 | C1 | C2 | N1 | 0.3° | 0.0° |
| C5 | C1 | C2 | H1 | 179.7° | 179.9° |
| C4 | C3 | N2 | N1 | 180.0° | 180.0° |
| C4 | C3 | N1 | C2 | 0.1° | 0.0° |
| C4 | C3 | N2 | H2 | 179.1° | 180.0° |
| C3 | C4 | C5 | H5 | 179.0° | 180.0° |
| C14 | C15 | C16 | C11 | 3.0° | 0.1° |
| C14 | C15 | C16 | N4 | 178.6° | 179.9° |
| C14 | C15 | N4 | C17 | 178.7° | 35.0° |
| C14 | C15 | C16 | H6 | 177.0° | 180.0° |
| C14 | C15 | N4 | H7 | 1.3° | 145.0° |
| C15 | C14 | C13 | H12 | 179.4° | 179.9° |
| C11 | C1 | C2 | N1 | 177.7° | 179.9° |
| C1 | C11 | C16 | C15 | 179.4° | 180.0° |
| C11 | C1 | C2 | H1 | 2.4° | 0.0° |
| C11 | C1 | C5 | H5 | 1.9° | 0.1° |
| C1 | C11 | C16 | H6 | 0.6° | 0.1° |
| C1 | C11 | C12 | H13 | 1.3° | 0.4° |
| C16 | C11 | C1 | C2 | 22.3° | 0.1° |
| C11 | C16 | C15 | H6 | 180.0° | 179.9° |
| C11 | C16 | C15 | N4 | 178.4° | 180.0° |
| C16 | C11 | C12 | H13 | 176.0° | 180.0° |
| C1 | C2 | N1 | C3 | 0.2° | 0.0° |
| C1 | C2 | N1 | H1 | 180.0° | 180.0° |
| C2 | C1 | C5 | H5 | 179.0° | 180.0° |
| N2 | C3 | N1 | C2 | 179.9° | 180.0° |
| C3 | N1 | C2 | H1 | 179.8° | 179.9° |
| N1 | C3 | N2 | H2 | 0.9° | 0.0° |
| C16 | C15 | N4 | C17 | 2.7° | 144.9° |
| C16 | C15 | N4 | H7 | 177.3° | 35.1° |
| C16 | C15 | C14 | H11 | 178.9° | 180.0° |
| C15 | N4 | C17 | H7 | 180.0° | 180.0° |
| C15 | N4 | C17 | O1 | 2.5° | 4.5° |
| C15 | N4 | C17 | C18 | 178.5° | 175.4° |
| N4 | C15 | C16 | H6 | 1.6° | 0.1° |
| N4 | C15 | C14 | H11 | 0.3° | 0.1° |
| N4 | C17 | O1 | C18 | 179.1° | 179.9° |
| N4 | C17 | C18 | H8 | 179.2° | 89.9° |
| N4 | C17 | C18 | H9 | 60.8° | 150.1° |
| N4 | C17 | C18 | H10 | 59.2° | 30.1° |
| O1 | C17 | N4 | H7 | 177.6° | 175.4° |
| O1 | C17 | C18 | H8 | 0.0° | 90.0° |
| O1 | C17 | C18 | H9 | 120.0° | 30.0° |
| O1 | C17 | C18 | H10 | 120.0° | 150.0° |
| C18 | C17 | N4 | H7 | 1.5° | 4.6° |
| C17 | C18 | H8 | H9 | 120.0° | 120.0° |
| C17 | C18 | H8 | H10 | 120.0° | 120.0° |
| C17 | C18 | H9 | H10 | 120.0° | 119.9° |
| H8 | C18 | H9 | H10 | 120.0° | 120.1° |
| H11 | C14 | C13 | H12 | 0.7° | 0.0° |
| H12 | C13 | C12 | H13 | 2.1° | 0.3° |
