W49
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| O1 | C5 | doub | 1.22Å | 1.22Å | |
| C5 | N1 | sing | 1.35Å | 1.38Å | |
| C5 | N | sing | 1.34Å | 1.38Å | |
| N1 | C4 | sing | 1.35Å | 1.38Å | |
| C1 | N | sing | 1.46Å | 1.49Å | |
| C1 | C15 | sing | 1.51Å | 1.53Å | |
| C1 | C | sing | 1.53Å | 1.53Å | |
| C16 | C15 | doub | 1.38Å | 1.39Å | Aromatic |
| C16 | C17 | sing | 1.38Å | 1.39Å | Aromatic |
| N | C2 | sing | 1.37Å | 1.38Å | |
| O | C4 | doub | 1.22Å | 1.23Å | |
| C4 | C3 | sing | 1.47Å | 1.46Å | |
| C15 | C20 | sing | 1.38Å | 1.39Å | Aromatic |
| C17 | C18 | doub | 1.38Å | 1.38Å | Aromatic |
| C20 | C19 | doub | 1.38Å | 1.39Å | Aromatic |
| C18 | C19 | sing | 1.38Å | 1.38Å | Aromatic |
| C2 | C3 | doub | 1.36Å | 1.37Å | |
| C3 | C6 | sing | 1.48Å | 1.49Å | |
| C6 | C7 | doub | 1.39Å | 1.40Å | Aromatic |
| C6 | C12 | sing | 1.40Å | 1.40Å | Aromatic |
| N3 | C12 | sing | 1.37Å | 1.35Å | Aromatic |
| N3 | N2 | sing | 1.40Å | 1.36Å | Aromatic |
| C7 | C8 | sing | 1.39Å | 1.38Å | Aromatic |
| C12 | C10 | doub | 1.40Å | 1.41Å | Aromatic |
| N2 | C11 | doub | 1.31Å | 1.36Å | Aromatic |
| C8 | F | sing | 1.35Å | 1.36Å | |
| C8 | C9 | doub | 1.38Å | 1.38Å | Aromatic |
| C10 | C11 | sing | 1.47Å | 1.44Å | Aromatic |
| C10 | C9 | sing | 1.40Å | 1.40Å | Aromatic |
| C11 | C13 | sing | 1.43Å | 1.37Å | |
| C13 | C14 | trip | 1.17Å | 1.17Å | |
| C1 | H1 | sing | 1.09Å | 1.10Å | |
| C2 | H2 | sing | 1.08Å | 1.08Å | |
| C7 | H3 | sing | 1.08Å | 1.08Å | |
| C9 | H4 | sing | 1.08Å | 1.08Å | |
| C14 | H5 | sing | 1.05Å | 1.06Å | |
| C16 | H6 | sing | 1.08Å | 1.08Å | |
| C19 | H7 | sing | 1.08Å | 1.08Å | |
| C20 | H8 | sing | 1.08Å | 1.08Å | |
| N3 | H9 | sing | 0.97Å | 1.00Å | |
| N1 | H10 | sing | 0.97Å | 1.00Å | |
| C | H11 | sing | 1.09Å | 1.10Å | |
| C | H12 | sing | 1.09Å | 1.10Å | |
| C | H13 | sing | 1.09Å | 1.10Å | |
| C18 | H14 | sing | 1.08Å | 1.08Å | |
| C17 | H15 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| O1 | C5 | N1 | 121.9° | 119.1° |
| O1 | C5 | N | 122.7° | 119.1° |
| N1 | C5 | N | 115.3° | 121.8° |
| C5 | N1 | C4 | 127.6° | 120.4° |
| C5 | N1 | H10 | 116.2° | 119.8° |
| C5 | N | C1 | 116.7° | 119.3° |
| C5 | N | C2 | 121.2° | 121.4° |
| N1 | C4 | O | 119.8° | 120.7° |
| N1 | C4 | C3 | 114.5° | 118.7° |
| C4 | N1 | H10 | 116.2° | 119.8° |
| N | C1 | C15 | 109.3° | 109.5° |
| N | C1 | C | 111.7° | 109.5° |
| C1 | N | C2 | 122.0° | 119.3° |
| N | C1 | H1 | 107.8° | 109.5° |
| C15 | C1 | C | 113.3° | 109.4° |
| C1 | C15 | C16 | 122.1° | 120.0° |
| C1 | C15 | C20 | 119.9° | 120.0° |
| C15 | C1 | H1 | 107.2° | 109.5° |
| C | C1 | H1 | 107.3° | 109.5° |
| C1 | C | H11 | 109.5° | 109.5° |
| C1 | C | H12 | 109.5° | 109.4° |
| C1 | C | H13 | 109.5° | 109.4° |
| C15 | C16 | C17 | 120.8° | 120.0° |
| C16 | C15 | C20 | 118.0° | 120.0° |
| C15 | C16 | H6 | 119.6° | 120.0° |
| C16 | C17 | C18 | 120.5° | 120.0° |
| C17 | C16 | H6 | 119.6° | 120.0° |
| C16 | C17 | H15 | 119.8° | 120.0° |
| N | C2 | C3 | 123.2° | 119.5° |
| N | C2 | H2 | 118.4° | 120.3° |
| O | C4 | C3 | 125.7° | 120.6° |
| C4 | C3 | C2 | 118.0° | 118.3° |
| C4 | C3 | C6 | 122.5° | 120.8° |
| C15 | C20 | C19 | 121.1° | 120.0° |
| C15 | C20 | H8 | 119.5° | 120.0° |
| C17 | C18 | C19 | 119.6° | 120.0° |
| C17 | C18 | H14 | 120.2° | 120.0° |
| C18 | C17 | H15 | 119.8° | 120.0° |
| C20 | C19 | C18 | 120.1° | 120.0° |
| C20 | C19 | H7 | 120.0° | 120.0° |
| C19 | C20 | H8 | 119.4° | 120.0° |
| C18 | C19 | H7 | 119.9° | 120.0° |
| C19 | C18 | H14 | 120.2° | 120.0° |
| C2 | C3 | C6 | 119.5° | 120.9° |
| C3 | C2 | H2 | 118.4° | 120.3° |
| C3 | C6 | C7 | 118.9° | 120.2° |
| C3 | C6 | C12 | 121.9° | 120.2° |
| C7 | C6 | C12 | 119.1° | 119.6° |
| C6 | C7 | C8 | 118.8° | 120.5° |
| C6 | C7 | H3 | 120.6° | 119.8° |
| C6 | C12 | N3 | 132.2° | 133.5° |
| C6 | C12 | C10 | 120.7° | 119.5° |
| C12 | N3 | N2 | 111.6° | 109.3° |
| N3 | C12 | C10 | 107.1° | 107.0° |
| C12 | N3 | H9 | 124.2° | 125.4° |
| N3 | N2 | C11 | 107.7° | 109.8° |
| N2 | N3 | H9 | 124.2° | 125.3° |
| C7 | C8 | F | 117.5° | 119.7° |
| C7 | C8 | C9 | 124.0° | 120.5° |
| C8 | C7 | H3 | 120.6° | 119.8° |
| C12 | C10 | C11 | 105.6° | 106.3° |
| C12 | C10 | C9 | 119.6° | 119.9° |
| N2 | C11 | C10 | 108.1° | 107.5° |
| N2 | C11 | C13 | 120.8° | 126.2° |
| F | C8 | C9 | 118.5° | 119.8° |
| C8 | C9 | C10 | 117.8° | 120.0° |
| C8 | C9 | H4 | 121.1° | 120.0° |
| C11 | C10 | C9 | 134.8° | 133.8° |
| C10 | C11 | C13 | 131.1° | 126.3° |
| C10 | C9 | H4 | 121.1° | 120.0° |
| C11 | C13 | C14 | 176.3° | 179.9° |
| C13 | C14 | H5 | 180.0° | 180.0° |
| H11 | C | H12 | 109.5° | 109.5° |
| H11 | C | H13 | 109.4° | 109.5° |
| H12 | C | H13 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| O1 | C5 | N1 | N | 179.2° | 179.7° |
| O1 | C5 | N1 | C4 | 179.4° | 180.0° |
| O1 | C5 | N | C1 | 2.5° | 0.3° |
| O1 | C5 | N | C2 | 179.3° | 179.7° |
| O1 | C5 | N1 | H10 | 0.6° | 0.0° |
| C5 | N1 | C4 | H10 | 180.0° | 180.0° |
| N1 | C5 | N | C1 | 178.3° | 180.0° |
| N1 | C5 | N | C2 | 1.5° | 0.6° |
| C5 | N1 | C4 | O | 179.6° | 180.0° |
| C5 | N1 | C4 | C3 | 1.3° | 0.0° |
| N | C5 | N1 | C4 | 1.4° | 0.3° |
| C5 | N | C1 | C2 | 176.8° | 179.5° |
| C5 | N | C1 | C15 | 80.8° | 116.4° |
| C5 | N | C1 | C | 153.0° | 123.6° |
| C5 | N | C2 | C3 | 1.8° | 0.6° |
| C5 | N | C1 | H1 | 35.4° | 3.6° |
| C5 | N | C2 | H2 | 178.2° | 179.7° |
| N | C5 | N1 | H10 | 178.6° | 179.7° |
| N1 | C4 | O | C3 | 179.0° | 180.0° |
| N1 | C4 | C3 | C2 | 1.3° | 0.0° |
| N1 | C4 | C3 | C6 | 179.8° | 180.0° |
| N | C1 | C15 | C | 125.2° | 120.0° |
| N | C1 | C15 | H1 | 116.6° | 120.0° |
| N | C1 | C | H1 | 117.9° | 120.0° |
| N | C1 | C15 | C16 | 166.1° | 34.0° |
| N | C1 | C15 | C20 | 14.0° | 146.3° |
| C1 | N | C2 | C3 | 178.4° | 180.0° |
| C1 | N | C2 | H2 | 1.6° | 0.3° |
| N | C1 | C | H11 | 180.0° | 180.0° |
| N | C1 | C | H12 | 60.0° | 60.0° |
| N | C1 | C | H13 | 60.0° | 60.0° |
| C15 | C1 | C | H1 | 118.2° | 120.0° |
| C1 | C15 | C16 | C20 | 179.9° | 179.7° |
| C1 | C15 | C16 | C17 | 179.7° | 180.0° |
| C15 | C1 | N | C2 | 96.0° | 63.1° |
| C1 | C15 | C20 | C19 | 179.9° | 180.0° |
| C1 | C15 | C16 | H6 | 0.2° | 0.0° |
| C1 | C15 | C20 | H8 | 0.2° | 0.0° |
| C15 | C1 | C | H11 | 56.1° | 60.0° |
| C15 | C1 | C | H12 | 176.1° | 180.0° |
| C15 | C1 | C | H13 | 63.9° | 60.0° |
| C | C1 | C15 | C16 | 68.7° | 154.0° |
| C | C1 | N | C2 | 30.2° | 56.9° |
| C | C1 | C15 | C20 | 111.2° | 26.3° |
| C1 | C | H11 | H12 | 120.0° | 120.0° |
| C1 | C | H11 | H13 | 120.0° | 120.0° |
| C1 | C | H12 | H13 | 120.0° | 119.9° |
| C15 | C16 | C17 | H6 | 180.0° | 180.0° |
| C15 | C16 | C17 | C18 | 0.3° | 0.0° |
| C16 | C15 | C20 | C19 | 0.2° | 0.3° |
| C16 | C15 | C1 | H1 | 49.5° | 86.0° |
| C16 | C15 | C20 | H8 | 179.8° | 179.7° |
| C15 | C16 | C17 | H15 | 179.7° | 180.0° |
| C17 | C16 | C15 | C20 | 0.3° | 0.3° |
| C16 | C17 | C18 | H15 | 180.0° | 180.0° |
| C16 | C17 | C18 | C19 | 0.1° | 0.2° |
| C16 | C17 | C18 | H14 | 179.9° | 179.9° |
| N | C2 | C3 | C4 | 1.6° | 0.3° |
| N | C2 | C3 | H2 | 180.0° | 179.7° |
| N | C2 | C3 | C6 | 179.8° | 179.7° |
| C2 | N | C1 | H1 | 147.8° | 176.9° |
| O | C4 | C3 | C2 | 179.7° | 180.0° |
| O | C4 | C3 | C6 | 1.2° | 0.0° |
| O | C4 | N1 | H10 | 0.4° | 0.0° |
| C4 | C3 | C2 | C6 | 178.5° | 180.0° |
| C4 | C3 | C6 | C7 | 136.7° | 105.0° |
| C4 | C3 | C6 | C12 | 46.7° | 75.6° |
| C4 | C3 | C2 | H2 | 178.3° | 180.0° |
| C3 | C4 | N1 | H10 | 178.7° | 180.0° |
| C15 | C20 | C19 | H8 | 180.0° | 179.9° |
| C15 | C20 | C19 | C18 | 0.0° | 0.1° |
| C20 | C15 | C1 | H1 | 130.6° | 93.7° |
| C20 | C15 | C16 | H6 | 179.7° | 179.7° |
| C15 | C20 | C19 | H7 | 180.0° | 180.0° |
| C17 | C18 | C19 | C20 | 0.0° | 0.2° |
| C17 | C18 | C19 | H14 | 180.0° | 179.7° |
| C18 | C17 | C16 | H6 | 179.8° | 180.0° |
| C17 | C18 | C19 | H7 | 180.0° | 179.7° |
| C20 | C19 | C18 | H7 | 180.0° | 179.9° |
| C20 | C19 | C18 | H14 | 180.0° | 179.9° |
| C18 | C19 | C20 | H8 | 180.0° | 180.0° |
| C19 | C18 | C17 | H15 | 179.9° | 179.8° |
| C2 | C3 | C6 | C7 | 44.9° | 75.0° |
| C2 | C3 | C6 | C12 | 131.8° | 104.4° |
| C3 | C6 | C7 | C12 | 176.7° | 179.4° |
| C3 | C6 | C12 | N3 | 2.7° | 0.4° |
| C3 | C6 | C7 | C8 | 178.0° | 180.0° |
| C3 | C6 | C12 | C10 | 178.0° | 179.9° |
| C6 | C3 | C2 | H2 | 0.2° | 0.0° |
| C3 | C6 | C7 | H3 | 1.9° | 0.4° |
| C7 | C6 | C12 | N3 | 179.3° | 179.8° |
| C6 | C7 | C8 | H3 | 180.0° | 179.7° |
| C7 | C6 | C12 | C10 | 1.3° | 0.5° |
| C6 | C7 | C8 | F | 179.5° | 179.7° |
| C6 | C7 | C8 | C9 | 0.5° | 0.3° |
| C6 | C12 | N3 | C10 | 179.4° | 179.7° |
| C6 | C12 | N3 | N2 | 179.2° | 179.7° |
| C12 | C6 | C7 | C8 | 1.3° | 0.6° |
| C6 | C12 | C10 | C11 | 179.2° | 179.8° |
| C6 | C12 | C10 | C9 | 0.5° | 0.2° |
| C12 | C6 | C7 | H3 | 178.7° | 179.8° |
| C6 | C12 | N3 | H9 | 0.8° | 0.3° |
| C12 | N3 | N2 | H9 | 180.0° | 180.0° |
| C12 | N3 | N2 | C11 | 0.0° | 0.0° |
| N3 | C12 | C10 | C11 | 0.3° | 0.0° |
| N3 | C12 | C10 | C9 | 180.0° | 180.0° |
| N2 | N3 | C12 | C10 | 0.2° | 0.0° |
| N3 | N2 | C11 | C10 | 0.2° | 0.0° |
| N3 | N2 | C11 | C13 | 179.8° | 180.0° |
| C7 | C8 | F | C9 | 180.0° | 180.0° |
| C7 | C8 | C9 | C10 | 0.3° | 0.0° |
| C7 | C8 | C9 | H4 | 179.7° | 180.0° |
| C12 | C10 | C11 | N2 | 0.3° | 0.0° |
| C12 | C10 | C9 | C8 | 0.3° | 0.1° |
| C12 | C10 | C11 | C9 | 179.7° | 179.9° |
| C12 | C10 | C11 | C13 | 179.9° | 180.0° |
| C12 | C10 | C9 | H4 | 179.7° | 180.0° |
| C10 | C12 | N3 | H9 | 179.8° | 180.0° |
| N2 | C11 | C10 | C13 | 179.6° | 180.0° |
| N2 | C11 | C10 | C9 | 180.0° | 180.0° |
| N2 | C11 | C13 | C14 | 2.0° | 150.2° |
| C11 | N2 | N3 | H9 | 180.0° | 180.0° |
| F | C8 | C9 | C10 | 179.7° | 180.0° |
| F | C8 | C7 | H3 | 0.5° | 0.1° |
| F | C8 | C9 | H4 | 0.3° | 0.0° |
| C8 | C9 | C10 | C11 | 179.9° | 180.0° |
| C8 | C9 | C10 | H4 | 180.0° | 180.0° |
| C9 | C8 | C7 | H3 | 179.5° | 180.0° |
| C10 | C11 | C13 | C14 | 178.5° | 29.8° |
| C11 | C10 | C9 | H4 | 0.1° | 0.0° |
| C9 | C10 | C11 | C13 | 0.4° | 0.0° |
| C11 | C13 | C14 | H5 | 47.9° | 158.4° |
| H1 | C1 | C | H11 | 62.1° | 60.0° |
| H1 | C1 | C | H12 | 58.0° | 60.0° |
| H1 | C1 | C | H13 | 177.9° | 180.0° |
| H6 | C16 | C17 | H15 | 0.3° | 0.0° |
| H7 | C19 | C20 | H8 | 0.0° | 0.1° |
| H7 | C19 | C18 | H14 | 0.0° | 0.0° |
| H11 | C | H12 | H13 | 120.0° | 120.1° |
| H14 | C18 | C17 | H15 | 0.1° | 0.1° |
