77R
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| N7 | C10 | doub | 1.31Å | 1.32Å | Aromatic |
| N7 | C12 | sing | 1.34Å | 1.38Å | Aromatic |
| C10 | N8 | sing | 1.35Å | 1.38Å | Aromatic |
| C12 | C13 | doub | 1.35Å | 1.37Å | Aromatic |
| N8 | C13 | sing | 1.37Å | 1.38Å | Aromatic |
| N8 | C24 | sing | 1.46Å | 1.47Å | |
| O18 | C2 | sing | 1.36Å | 1.39Å | |
| C25 | N15 | sing | 1.46Å | 1.49Å | |
| C25 | C27 | sing | 1.53Å | 1.54Å | |
| C24 | C26 | sing | 1.53Å | 1.56Å | |
| C26 | C28 | sing | 1.53Å | 1.51Å | |
| N15 | C4 | sing | 1.35Å | 1.36Å | |
| O19 | C6 | sing | 1.36Å | 1.39Å | |
| C2 | C6 | doub | 1.39Å | 1.39Å | Aromatic |
| C2 | C1 | sing | 1.40Å | 1.45Å | Aromatic |
| C4 | C1 | sing | 1.48Å | 1.51Å | |
| C4 | O14 | doub | 1.22Å | 1.25Å | |
| C6 | C9 | sing | 1.38Å | 1.39Å | Aromatic |
| C1 | C3 | doub | 1.40Å | 1.38Å | Aromatic |
| C28 | C27 | sing | 1.53Å | 1.58Å | |
| C9 | C5 | doub | 1.40Å | 1.43Å | Aromatic |
| C3 | C5 | sing | 1.39Å | 1.38Å | Aromatic |
| C5 | C11 | sing | 1.48Å | 1.51Å | |
| C16 | C11 | doub | 1.39Å | 1.39Å | Aromatic |
| C16 | C22 | sing | 1.38Å | 1.37Å | Aromatic |
| C11 | C17 | sing | 1.39Å | 1.40Å | Aromatic |
| C22 | C20 | doub | 1.38Å | 1.39Å | Aromatic |
| C17 | C21 | doub | 1.38Å | 1.39Å | Aromatic |
| C20 | C21 | sing | 1.39Å | 1.38Å | Aromatic |
| C20 | F23 | sing | 1.35Å | 1.34Å | |
| C10 | H1 | sing | 1.08Å | 1.08Å | |
| C13 | H2 | sing | 1.08Å | 1.08Å | |
| C17 | H3 | sing | 1.08Å | 1.08Å | |
| C21 | H4 | sing | 1.08Å | 1.08Å | |
| C22 | H5 | sing | 1.08Å | 1.08Å | |
| C24 | H6 | sing | 1.09Å | 1.10Å | |
| C24 | H7 | sing | 1.09Å | 1.10Å | |
| C26 | H8 | sing | 1.09Å | 1.10Å | |
| C26 | H9 | sing | 1.09Å | 1.10Å | |
| C28 | H10 | sing | 1.09Å | 1.10Å | |
| C28 | H11 | sing | 1.09Å | 1.10Å | |
| C3 | H12 | sing | 1.08Å | 1.08Å | |
| C9 | H13 | sing | 1.08Å | 1.08Å | |
| C12 | H14 | sing | 1.08Å | 1.08Å | |
| N15 | H15 | sing | 0.97Å | 1.00Å | |
| C16 | H16 | sing | 1.08Å | 1.08Å | |
| O18 | H17 | sing | 0.97Å | 0.95Å | |
| O19 | H18 | sing | 0.97Å | 0.95Å | |
| C25 | H19 | sing | 1.09Å | 1.10Å | |
| C25 | H20 | sing | 1.09Å | 1.10Å | |
| C27 | H21 | sing | 1.09Å | 1.10Å | |
| C27 | H22 | sing | 1.09Å | 1.10Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C10 | N7 | C12 | 109.2° | 109.3° |
| N7 | C10 | N8 | 108.8° | 108.7° |
| N7 | C10 | H1 | 125.6° | 125.7° |
| N7 | C12 | C13 | 107.6° | 108.0° |
| N7 | C12 | H14 | 126.2° | 126.0° |
| C10 | N8 | C13 | 107.5° | 107.2° |
| C10 | N8 | C24 | 126.2° | 126.4° |
| N8 | C10 | H1 | 125.6° | 125.6° |
| C12 | C13 | N8 | 106.9° | 106.8° |
| C12 | C13 | H2 | 126.5° | 126.5° |
| C13 | C12 | H14 | 126.2° | 126.0° |
| C13 | N8 | C24 | 126.3° | 126.4° |
| N8 | C13 | H2 | 126.6° | 126.6° |
| N8 | C24 | C26 | 109.4° | 109.4° |
| N8 | C24 | H6 | 109.5° | 109.5° |
| N8 | C24 | H7 | 109.5° | 109.5° |
| O18 | C2 | C6 | 119.3° | 120.0° |
| O18 | C2 | C1 | 120.7° | 120.1° |
| C2 | O18 | H17 | 109.5° | 114.0° |
| N15 | C25 | C27 | 109.6° | 109.5° |
| C25 | N15 | C4 | 119.9° | 119.9° |
| C25 | N15 | H15 | 120.0° | 120.0° |
| N15 | C25 | H19 | 109.5° | 109.5° |
| N15 | C25 | H20 | 109.4° | 109.5° |
| C25 | C27 | C28 | 110.0° | 109.5° |
| C27 | C25 | H19 | 109.4° | 109.5° |
| C27 | C25 | H20 | 109.5° | 109.5° |
| C25 | C27 | H21 | 109.4° | 109.5° |
| C25 | C27 | H22 | 109.4° | 109.4° |
| C24 | C26 | C28 | 109.4° | 109.4° |
| C26 | C24 | H6 | 109.5° | 109.5° |
| C26 | C24 | H7 | 109.5° | 109.4° |
| C24 | C26 | H8 | 109.5° | 109.5° |
| C24 | C26 | H9 | 109.5° | 109.5° |
| C26 | C28 | C27 | 109.8° | 109.4° |
| C28 | C26 | H8 | 109.5° | 109.5° |
| C28 | C26 | H9 | 109.5° | 109.4° |
| C26 | C28 | H10 | 109.4° | 109.5° |
| C26 | C28 | H11 | 109.4° | 109.4° |
| N15 | C4 | C1 | 120.1° | 119.9° |
| N15 | C4 | O14 | 120.1° | 120.1° |
| C4 | N15 | H15 | 120.1° | 120.1° |
| O19 | C6 | C2 | 119.7° | 120.0° |
| O19 | C6 | C9 | 119.9° | 120.0° |
| C6 | O19 | H18 | 109.5° | 113.9° |
| C6 | C2 | C1 | 119.5° | 119.9° |
| C2 | C6 | C9 | 120.0° | 120.1° |
| C2 | C1 | C4 | 120.9° | 120.1° |
| C2 | C1 | C3 | 119.5° | 119.8° |
| C1 | C4 | O14 | 119.7° | 120.0° |
| C4 | C1 | C3 | 119.5° | 120.1° |
| C6 | C9 | C5 | 119.8° | 120.2° |
| C6 | C9 | H13 | 120.1° | 119.9° |
| C1 | C3 | C5 | 120.4° | 119.9° |
| C1 | C3 | H12 | 119.8° | 120.1° |
| C27 | C28 | H10 | 109.4° | 109.5° |
| C27 | C28 | H11 | 109.4° | 109.4° |
| C28 | C27 | H21 | 109.3° | 109.5° |
| C28 | C27 | H22 | 109.3° | 109.4° |
| C9 | C5 | C3 | 120.2° | 120.1° |
| C9 | C5 | C11 | 119.9° | 120.0° |
| C5 | C9 | H13 | 120.1° | 119.9° |
| C3 | C5 | C11 | 119.8° | 120.0° |
| C5 | C3 | H12 | 119.8° | 120.0° |
| C5 | C11 | C16 | 119.8° | 120.1° |
| C5 | C11 | C17 | 120.3° | 120.1° |
| C11 | C16 | C22 | 120.1° | 119.9° |
| C16 | C11 | C17 | 119.9° | 119.8° |
| C11 | C16 | H16 | 119.9° | 120.1° |
| C16 | C22 | C20 | 120.1° | 120.1° |
| C16 | C22 | H5 | 120.0° | 119.9° |
| C22 | C16 | H16 | 119.9° | 120.1° |
| C11 | C17 | C21 | 119.5° | 119.9° |
| C11 | C17 | H3 | 120.3° | 120.0° |
| C22 | C20 | C21 | 120.5° | 120.2° |
| C22 | C20 | F23 | 119.4° | 119.9° |
| C20 | C22 | H5 | 119.9° | 120.0° |
| C17 | C21 | C20 | 119.7° | 120.1° |
| C21 | C17 | H3 | 120.2° | 120.1° |
| C17 | C21 | H4 | 120.1° | 119.9° |
| C21 | C20 | F23 | 120.1° | 119.9° |
| C20 | C21 | H4 | 120.1° | 119.9° |
| H6 | C24 | H7 | 109.5° | 109.5° |
| H8 | C26 | H9 | 109.5° | 109.5° |
| H10 | C28 | H11 | 109.5° | 109.5° |
| H19 | C25 | H20 | 109.5° | 109.4° |
| H21 | C27 | H22 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| N7 | C10 | N8 | H1 | 180.0° | 179.8° |
| C10 | N7 | C12 | C13 | 0.7° | 0.3° |
| N7 | C10 | N8 | C13 | 1.3° | 0.2° |
| N7 | C10 | N8 | C24 | 176.0° | 179.8° |
| C10 | N7 | C12 | H14 | 179.4° | 180.0° |
| C12 | N7 | C10 | N8 | 0.4° | 0.1° |
| N7 | C12 | C13 | H14 | 180.0° | 179.8° |
| N7 | C12 | C13 | N8 | 1.5° | 0.4° |
| C12 | N7 | C10 | H1 | 179.6° | 179.8° |
| N7 | C12 | C13 | H2 | 178.5° | 180.0° |
| C10 | N8 | C13 | C12 | 1.7° | 0.3° |
| C10 | N8 | C13 | C24 | 177.3° | 179.9° |
| C10 | N8 | C24 | C26 | 128.4° | 90.1° |
| C10 | N8 | C13 | H2 | 178.3° | 180.0° |
| C10 | N8 | C24 | H6 | 111.7° | 29.9° |
| C10 | N8 | C24 | H7 | 8.4° | 150.0° |
| C12 | C13 | N8 | H2 | 180.0° | 179.7° |
| C12 | C13 | N8 | C24 | 175.6° | 179.6° |
| C13 | N8 | C24 | C26 | 54.8° | 90.0° |
| C13 | N8 | C10 | H1 | 178.7° | 180.0° |
| C13 | N8 | C24 | H6 | 65.2° | 150.0° |
| C13 | N8 | C24 | H7 | 174.8° | 29.9° |
| N8 | C13 | C12 | H14 | 178.6° | 179.9° |
| N8 | C24 | C26 | H6 | 120.0° | 120.0° |
| N8 | C24 | C26 | H7 | 120.0° | 120.0° |
| N8 | C24 | C26 | C28 | 171.6° | 180.0° |
| C24 | N8 | C10 | H1 | 4.0° | 0.1° |
| C24 | N8 | C13 | H2 | 4.4° | 0.0° |
| N8 | C24 | H6 | H7 | 120.0° | 120.0° |
| N8 | C24 | C26 | H8 | 68.4° | 60.0° |
| N8 | C24 | C26 | H9 | 51.6° | 60.0° |
| O18 | C2 | C6 | O19 | 7.3° | 0.0° |
| O18 | C2 | C6 | C1 | 172.0° | 179.7° |
| O18 | C2 | C1 | C4 | 4.5° | 0.0° |
| O18 | C2 | C6 | C9 | 179.5° | 179.9° |
| O18 | C2 | C1 | C3 | 177.1° | 179.9° |
| N15 | C25 | C27 | H19 | 120.0° | 120.0° |
| N15 | C25 | C27 | H20 | 120.0° | 120.0° |
| C25 | N15 | C4 | H15 | 180.0° | 179.9° |
| C25 | N15 | C4 | C1 | 176.5° | 180.0° |
| C25 | N15 | C4 | O14 | 0.9° | 0.3° |
| N15 | C25 | C27 | C28 | 172.4° | 180.0° |
| N15 | C25 | H19 | H20 | 119.9° | 120.0° |
| N15 | C25 | C27 | H21 | 52.3° | 60.0° |
| N15 | C25 | C27 | H22 | 67.5° | 60.0° |
| C25 | C27 | C28 | C26 | 57.7° | 180.0° |
| C27 | C25 | N15 | C4 | 80.9° | 180.0° |
| C25 | C27 | C28 | H21 | 120.1° | 120.0° |
| C25 | C27 | C28 | H22 | 120.1° | 119.9° |
| C25 | C27 | C28 | H10 | 177.7° | 60.0° |
| C25 | C27 | C28 | H11 | 62.4° | 60.1° |
| C27 | C25 | N15 | H15 | 99.1° | 0.0° |
| C27 | C25 | H19 | H20 | 120.0° | 120.0° |
| C25 | C27 | H21 | H22 | 119.8° | 120.0° |
| C24 | C26 | C28 | H8 | 120.0° | 120.0° |
| C24 | C26 | C28 | H9 | 120.0° | 120.0° |
| C24 | C26 | C28 | C27 | 175.9° | 180.0° |
| C26 | C24 | H6 | H7 | 120.0° | 120.0° |
| C24 | C26 | H8 | H9 | 120.0° | 120.1° |
| C24 | C26 | C28 | H10 | 55.8° | 60.0° |
| C24 | C26 | C28 | H11 | 64.0° | 60.0° |
| C26 | C28 | C27 | H10 | 120.0° | 120.0° |
| C26 | C28 | C27 | H11 | 120.0° | 119.9° |
| C28 | C26 | C24 | H6 | 51.7° | 60.0° |
| C28 | C26 | C24 | H7 | 68.4° | 60.0° |
| C28 | C26 | H8 | H9 | 120.0° | 120.0° |
| C26 | C28 | H10 | H11 | 119.8° | 120.0° |
| C26 | C28 | C27 | H21 | 177.7° | 60.0° |
| C26 | C28 | C27 | H22 | 62.4° | 60.1° |
| N15 | C4 | C1 | C2 | 12.7° | 179.7° |
| N15 | C4 | C1 | O14 | 177.4° | 179.7° |
| N15 | C4 | C1 | C3 | 168.9° | 0.3° |
| C4 | N15 | C25 | H19 | 159.0° | 59.9° |
| C4 | N15 | C25 | H20 | 39.1° | 60.0° |
| O19 | C6 | C2 | C9 | 173.2° | 179.9° |
| O19 | C6 | C2 | C1 | 179.3° | 179.7° |
| O19 | C6 | C9 | C5 | 176.5° | 180.0° |
| O19 | C6 | C9 | H13 | 3.5° | 0.1° |
| C6 | C2 | C1 | C4 | 176.4° | 179.7° |
| C6 | C2 | C1 | C3 | 5.2° | 0.2° |
| C2 | C6 | C9 | C5 | 3.3° | 0.0° |
| C2 | C6 | C9 | H13 | 176.8° | 180.0° |
| C6 | C2 | O18 | H17 | 180.0° | 90.1° |
| C2 | C6 | O19 | H18 | 180.0° | 90.0° |
| C2 | C1 | C4 | C3 | 178.4° | 180.0° |
| C2 | C1 | C4 | O14 | 169.9° | 0.0° |
| C1 | C2 | C6 | C9 | 7.5° | 0.2° |
| C2 | C1 | C3 | C5 | 1.5° | 0.0° |
| C2 | C1 | C3 | H12 | 178.5° | 180.0° |
| C1 | C2 | O18 | H17 | 8.1° | 90.2° |
| C4 | C1 | C3 | C5 | 176.9° | 180.0° |
| C4 | C1 | C3 | H12 | 3.1° | 0.0° |
| C1 | C4 | N15 | H15 | 3.6° | 0.1° |
| O14 | C4 | C1 | C3 | 8.5° | 180.0° |
| O14 | C4 | N15 | H15 | 179.1° | 179.8° |
| C6 | C9 | C5 | H13 | 180.0° | 179.9° |
| C6 | C9 | C5 | C3 | 3.5° | 0.3° |
| C6 | C9 | C5 | C11 | 179.2° | 180.0° |
| C9 | C6 | O19 | H18 | 6.7° | 90.0° |
| C1 | C3 | C5 | C9 | 5.8° | 0.3° |
| C1 | C3 | C5 | H12 | 180.0° | 180.0° |
| C1 | C3 | C5 | C11 | 178.5° | 180.0° |
| C27 | C28 | C26 | H8 | 64.1° | 59.9° |
| C27 | C28 | C26 | H9 | 55.9° | 60.1° |
| C27 | C28 | H10 | H11 | 119.9° | 120.0° |
| C28 | C27 | C25 | H19 | 67.6° | 60.0° |
| C28 | C27 | C25 | H20 | 52.4° | 59.9° |
| C28 | C27 | H21 | H22 | 119.8° | 120.0° |
| C9 | C5 | C3 | C11 | 175.7° | 179.7° |
| C9 | C5 | C11 | C16 | 35.5° | 179.7° |
| C9 | C5 | C11 | C17 | 145.4° | 0.3° |
| C9 | C5 | C3 | H12 | 174.2° | 179.7° |
| C3 | C5 | C11 | C16 | 148.7° | 0.1° |
| C3 | C5 | C11 | C17 | 30.3° | 180.0° |
| C3 | C5 | C9 | H13 | 176.5° | 179.7° |
| C5 | C11 | C16 | C17 | 179.1° | 179.9° |
| C5 | C11 | C16 | C22 | 179.6° | 180.0° |
| C5 | C11 | C17 | C21 | 179.1° | 180.0° |
| C5 | C11 | C17 | H3 | 0.9° | 0.3° |
| C11 | C5 | C3 | H12 | 1.5° | 0.1° |
| C11 | C5 | C9 | H13 | 0.8° | 0.1° |
| C5 | C11 | C16 | H16 | 0.4° | 0.0° |
| C11 | C16 | C22 | H16 | 180.0° | 179.9° |
| C11 | C16 | C22 | C20 | 1.3° | 0.4° |
| C16 | C11 | C17 | C21 | 0.0° | 0.0° |
| C16 | C11 | C17 | H3 | 180.0° | 179.8° |
| C11 | C16 | C22 | H5 | 178.8° | 179.7° |
| C22 | C16 | C11 | C17 | 1.3° | 0.1° |
| C16 | C22 | C20 | H5 | 180.0° | 179.3° |
| C16 | C22 | C20 | C21 | 0.1° | 0.6° |
| C16 | C22 | C20 | F23 | 179.4° | 179.9° |
| C11 | C17 | C21 | H3 | 180.0° | 179.7° |
| C11 | C17 | C21 | C20 | 1.3° | 0.3° |
| C11 | C17 | C21 | H4 | 178.7° | 179.7° |
| C17 | C11 | C16 | H16 | 178.7° | 180.0° |
| C22 | C20 | C21 | C17 | 1.4° | 0.6° |
| C22 | C20 | C21 | F23 | 179.5° | 179.4° |
| C22 | C20 | C21 | H4 | 178.6° | 179.4° |
| C20 | C22 | C16 | H16 | 178.7° | 179.7° |
| C17 | C21 | C20 | H4 | 180.0° | 180.0° |
| C17 | C21 | C20 | F23 | 178.1° | 180.0° |
| C20 | C21 | C17 | H3 | 178.7° | 180.0° |
| C21 | C20 | C22 | H5 | 179.9° | 179.9° |
| F23 | C20 | C21 | H4 | 1.9° | 0.0° |
| F23 | C20 | C22 | H5 | 0.6° | 0.6° |
| H2 | C13 | C12 | H14 | 1.4° | 0.2° |
| H3 | C17 | C21 | H4 | 1.3° | 0.0° |
| H5 | C22 | C16 | H16 | 1.2° | 0.4° |
| H6 | C24 | C26 | H8 | 171.6° | 60.0° |
| H6 | C24 | C26 | H9 | 68.3° | 179.9° |
| H7 | C24 | C26 | H8 | 51.6° | 180.0° |
| H7 | C24 | C26 | H9 | 171.6° | 59.9° |
| H8 | C26 | C28 | H10 | 175.8° | 180.0° |
| H8 | C26 | C28 | H11 | 55.9° | 60.0° |
| H9 | C26 | C28 | H10 | 64.1° | 60.0° |
| H9 | C26 | C28 | H11 | 176.0° | NaN° |
| H10 | C28 | C27 | H21 | 62.2° | 180.0° |
| H10 | C28 | C27 | H22 | 57.6° | 60.0° |
| H11 | C28 | C27 | H21 | 57.7° | 60.0° |
| H11 | C28 | C27 | H22 | 177.5° | 180.0° |
| H15 | N15 | C25 | H19 | 20.9° | 120.0° |
| H15 | N15 | C25 | H20 | 140.9° | 120.1° |
| H19 | C25 | C27 | H21 | 172.4° | 60.0° |
| H19 | C25 | C27 | H22 | 52.5° | 179.9° |
| H20 | C25 | C27 | H21 | 67.7° | 180.0° |
| H20 | C25 | C27 | H22 | 172.5° | 60.0° |
