77Q
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| N15 | C28 | doub | 1.32Å | 1.31Å | Aromatic |
| N15 | C23 | sing | 1.32Å | 1.30Å | Aromatic |
| C28 | C20 | sing | 1.38Å | 1.36Å | Aromatic |
| C23 | C11 | doub | 1.39Å | 1.38Å | Aromatic |
| C20 | C9 | doub | 1.39Å | 1.39Å | Aromatic |
| C11 | C9 | sing | 1.41Å | 1.42Å | Aromatic |
| C11 | C10 | sing | 1.46Å | 1.45Å | Aromatic |
| C9 | N4 | sing | 1.37Å | 1.35Å | Aromatic |
| C10 | C8 | doub | 1.34Å | 1.33Å | Aromatic |
| N4 | C8 | sing | 1.37Å | 1.36Å | Aromatic |
| N4 | C27 | sing | 1.47Å | 1.45Å | |
| O19 | C2 | sing | 1.36Å | 1.35Å | |
| C29 | N16 | sing | 1.47Å | 1.47Å | |
| C29 | C31 | sing | 1.53Å | 1.53Å | |
| C27 | C30 | sing | 1.53Å | 1.53Å | |
| C30 | C32 | sing | 1.53Å | 1.53Å | |
| N16 | C5 | sing | 1.35Å | 1.34Å | |
| O21 | C7 | sing | 1.36Å | 1.35Å | |
| C2 | C7 | doub | 1.39Å | 1.39Å | Aromatic |
| C2 | C1 | sing | 1.40Å | 1.41Å | Aromatic |
| C5 | C1 | sing | 1.48Å | 1.48Å | |
| C5 | O14 | doub | 1.22Å | 1.22Å | |
| C7 | C12 | sing | 1.38Å | 1.38Å | Aromatic |
| C1 | C3 | doub | 1.40Å | 1.38Å | Aromatic |
| C32 | C31 | sing | 1.53Å | 1.53Å | |
| C12 | C6 | doub | 1.40Å | 1.39Å | Aromatic |
| C3 | C6 | sing | 1.39Å | 1.38Å | Aromatic |
| C6 | C13 | sing | 1.48Å | 1.50Å | |
| C17 | C13 | doub | 1.39Å | 1.39Å | Aromatic |
| C17 | C24 | sing | 1.38Å | 1.36Å | Aromatic |
| C13 | C18 | sing | 1.39Å | 1.39Å | Aromatic |
| C24 | C22 | doub | 1.39Å | 1.36Å | Aromatic |
| C18 | C25 | doub | 1.38Å | 1.38Å | Aromatic |
| C22 | C25 | sing | 1.39Å | 1.38Å | Aromatic |
| C22 | F26 | sing | 1.35Å | 1.34Å | |
| C8 | H1 | sing | 1.08Å | 1.08Å | |
| C10 | H2 | sing | 1.08Å | 1.08Å | |
| C17 | H3 | sing | 1.08Å | 1.08Å | |
| C20 | H4 | sing | 1.08Å | 1.08Å | |
| C24 | H5 | sing | 1.08Å | 1.08Å | |
| C28 | H6 | sing | 1.08Å | 1.08Å | |
| C3 | H7 | sing | 1.08Å | 1.08Å | |
| C12 | H8 | sing | 1.08Å | 1.08Å | |
| N16 | H9 | sing | 0.97Å | 1.00Å | |
| C18 | H10 | sing | 1.08Å | 1.08Å | |
| O19 | H11 | sing | 0.97Å | 0.95Å | |
| O21 | H12 | sing | 0.97Å | 0.95Å | |
| C23 | H13 | sing | 1.08Å | 1.08Å | |
| C25 | H14 | sing | 1.08Å | 1.08Å | |
| C27 | H15 | sing | 1.09Å | 1.10Å | |
| C27 | H16 | sing | 1.09Å | 1.10Å | |
| C29 | H17 | sing | 1.09Å | 1.10Å | |
| C29 | H18 | sing | 1.09Å | 1.10Å | |
| C30 | H19 | sing | 1.09Å | 1.10Å | |
| C30 | H20 | sing | 1.09Å | 1.10Å | |
| C31 | H21 | sing | 1.09Å | 1.10Å | |
| C31 | H22 | sing | 1.09Å | 1.10Å | |
| C32 | H23 | sing | 1.09Å | 1.10Å | |
| C32 | H24 | sing | 1.09Å | 1.10Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C28 | N15 | C23 | 122.4° | 122.3° |
| N15 | C28 | C20 | 123.1° | 121.5° |
| N15 | C28 | H6 | 118.5° | 119.2° |
| N15 | C23 | C11 | 119.7° | 120.1° |
| N15 | C23 | H13 | 120.2° | 119.9° |
| C28 | C20 | C9 | 117.4° | 118.9° |
| C28 | C20 | H4 | 121.3° | 120.5° |
| C20 | C28 | H6 | 118.5° | 119.3° |
| C23 | C11 | C9 | 119.4° | 119.1° |
| C23 | C11 | C10 | 134.2° | 134.9° |
| C11 | C23 | H13 | 120.2° | 120.0° |
| C20 | C9 | C11 | 118.0° | 118.2° |
| C20 | C9 | N4 | 135.2° | 134.6° |
| C9 | C20 | H4 | 121.3° | 120.6° |
| C9 | C11 | C10 | 106.3° | 106.0° |
| C11 | C9 | N4 | 106.7° | 107.2° |
| C11 | C10 | C8 | 106.0° | 106.9° |
| C11 | C10 | H2 | 127.0° | 126.5° |
| C9 | N4 | C8 | 109.6° | 109.9° |
| C9 | N4 | C27 | 125.4° | 125.0° |
| C10 | C8 | N4 | 111.4° | 110.0° |
| C10 | C8 | H1 | 124.3° | 125.0° |
| C8 | C10 | H2 | 127.0° | 126.6° |
| C8 | N4 | C27 | 125.0° | 125.1° |
| N4 | C8 | H1 | 124.3° | 125.0° |
| N4 | C27 | C30 | 109.2° | 109.4° |
| N4 | C27 | H15 | 109.5° | 109.4° |
| N4 | C27 | H16 | 109.6° | 109.5° |
| O19 | C2 | C7 | 119.8° | 120.1° |
| O19 | C2 | C1 | 121.4° | 120.0° |
| C2 | O19 | H11 | 109.5° | 114.0° |
| N16 | C29 | C31 | 111.4° | 109.5° |
| C29 | N16 | C5 | 121.3° | 120.1° |
| C29 | N16 | H9 | 119.4° | 119.9° |
| N16 | C29 | H17 | 109.0° | 109.4° |
| N16 | C29 | H18 | 109.0° | 109.5° |
| C29 | C31 | C32 | 111.7° | 109.5° |
| C31 | C29 | H17 | 109.0° | 109.5° |
| C31 | C29 | H18 | 109.0° | 109.5° |
| C29 | C31 | H21 | 108.9° | 109.4° |
| C29 | C31 | H22 | 108.9° | 109.5° |
| C27 | C30 | C32 | 110.9° | 109.5° |
| C30 | C27 | H15 | 109.6° | 109.4° |
| C30 | C27 | H16 | 109.5° | 109.5° |
| C27 | C30 | H19 | 109.1° | 109.4° |
| C27 | C30 | H20 | 109.1° | 109.5° |
| C30 | C32 | C31 | 110.9° | 109.5° |
| C32 | C30 | H19 | 109.1° | 109.5° |
| C32 | C30 | H20 | 109.1° | 109.5° |
| C30 | C32 | H23 | 109.1° | 109.5° |
| C30 | C32 | H24 | 109.1° | 109.5° |
| N16 | C5 | C1 | 119.0° | 120.0° |
| N16 | C5 | O14 | 122.3° | 120.0° |
| C5 | N16 | H9 | 119.4° | 120.0° |
| O21 | C7 | C2 | 120.1° | 119.9° |
| O21 | C7 | C12 | 119.5° | 119.9° |
| C7 | O21 | H12 | 109.5° | 114.0° |
| C7 | C2 | C1 | 118.8° | 119.9° |
| C2 | C7 | C12 | 120.4° | 120.1° |
| C2 | C1 | C5 | 122.9° | 120.1° |
| C2 | C1 | C3 | 119.9° | 119.8° |
| C1 | C5 | O14 | 118.8° | 119.9° |
| C5 | C1 | C3 | 117.2° | 120.0° |
| C7 | C12 | C6 | 120.7° | 120.2° |
| C7 | C12 | H8 | 119.6° | 119.9° |
| C1 | C3 | C6 | 121.2° | 119.8° |
| C1 | C3 | H7 | 119.4° | 120.1° |
| C32 | C31 | H21 | 108.9° | 109.5° |
| C32 | C31 | H22 | 108.9° | 109.5° |
| C31 | C32 | H23 | 109.1° | 109.5° |
| C31 | C32 | H24 | 109.1° | 109.4° |
| C12 | C6 | C3 | 119.0° | 120.1° |
| C12 | C6 | C13 | 120.0° | 120.0° |
| C6 | C12 | H8 | 119.7° | 119.8° |
| C3 | C6 | C13 | 121.0° | 119.9° |
| C6 | C3 | H7 | 119.4° | 120.1° |
| C6 | C13 | C17 | 119.4° | 120.1° |
| C6 | C13 | C18 | 121.9° | 120.1° |
| C13 | C17 | C24 | 120.1° | 119.9° |
| C17 | C13 | C18 | 118.7° | 119.8° |
| C13 | C17 | H3 | 120.0° | 120.0° |
| C17 | C24 | C22 | 121.9° | 120.1° |
| C24 | C17 | H3 | 119.9° | 120.1° |
| C17 | C24 | H5 | 119.1° | 120.0° |
| C13 | C18 | C25 | 119.9° | 119.9° |
| C13 | C18 | H10 | 120.1° | 120.0° |
| C24 | C22 | C25 | 118.6° | 120.2° |
| C24 | C22 | F26 | 119.3° | 119.9° |
| C22 | C24 | H5 | 119.1° | 119.9° |
| C18 | C25 | C22 | 120.8° | 120.1° |
| C25 | C18 | H10 | 120.0° | 120.1° |
| C18 | C25 | H14 | 119.6° | 119.9° |
| C25 | C22 | F26 | 122.1° | 119.9° |
| C22 | C25 | H14 | 119.6° | 120.0° |
| H15 | C27 | H16 | 109.5° | 109.5° |
| H17 | C29 | H18 | 109.5° | 109.5° |
| H19 | C30 | H20 | 109.5° | 109.5° |
| H21 | C31 | H22 | 109.5° | 109.4° |
| H23 | C32 | H24 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| N15 | C28 | C20 | H6 | 180.0° | 179.8° |
| C28 | N15 | C23 | C11 | 0.4° | 0.2° |
| N15 | C28 | C20 | C9 | 0.2° | 0.3° |
| N15 | C28 | C20 | H4 | 179.8° | 179.7° |
| C28 | N15 | C23 | H13 | 179.6° | 179.8° |
| C23 | N15 | C28 | C20 | 0.3° | 0.3° |
| N15 | C23 | C11 | H13 | 180.0° | 180.0° |
| N15 | C23 | C11 | C9 | 0.5° | 0.0° |
| N15 | C23 | C11 | C10 | 179.6° | 179.9° |
| C23 | N15 | C28 | H6 | 179.8° | 180.0° |
| C28 | C20 | C9 | H4 | 180.0° | 180.0° |
| C28 | C20 | C9 | C11 | 0.3° | 0.1° |
| C28 | C20 | C9 | N4 | 178.4° | 180.0° |
| C23 | C11 | C9 | C20 | 0.4° | 0.0° |
| C23 | C11 | C9 | C10 | 179.9° | 180.0° |
| C23 | C11 | C9 | N4 | 179.0° | 179.9° |
| C23 | C11 | C10 | C8 | 179.2° | 180.0° |
| C23 | C11 | C10 | H2 | 0.9° | 0.1° |
| C20 | C9 | C11 | N4 | 178.6° | 179.9° |
| C20 | C9 | C11 | C10 | 179.6° | 179.9° |
| C20 | C9 | N4 | C8 | 179.0° | 180.0° |
| C20 | C9 | N4 | C27 | 0.1° | 0.0° |
| C9 | C20 | C28 | H6 | 179.8° | 180.0° |
| C9 | C11 | C10 | C8 | 0.9° | 0.1° |
| C11 | C9 | N4 | C8 | 0.8° | 0.2° |
| C11 | C9 | N4 | C27 | 178.1° | 179.9° |
| C9 | C11 | C10 | H2 | 179.0° | 179.8° |
| C11 | C9 | C20 | H4 | 179.7° | 179.9° |
| C9 | C11 | C23 | H13 | 179.5° | 180.0° |
| C10 | C11 | C9 | N4 | 1.0° | 0.0° |
| C11 | C10 | C8 | H2 | 180.0° | 179.9° |
| C11 | C10 | C8 | N4 | 0.5° | 0.2° |
| C11 | C10 | C8 | H1 | 179.5° | 180.0° |
| C10 | C11 | C23 | H13 | 0.4° | 0.1° |
| C9 | N4 | C8 | C10 | 0.2° | 0.3° |
| C9 | N4 | C8 | C27 | 178.9° | 179.9° |
| C9 | N4 | C27 | C30 | 130.0° | 85.1° |
| C9 | N4 | C8 | H1 | 179.8° | 179.9° |
| N4 | C9 | C20 | H4 | 1.6° | 0.0° |
| C9 | N4 | C27 | H15 | 110.0° | 155.0° |
| C9 | N4 | C27 | H16 | 10.1° | 34.9° |
| C10 | C8 | N4 | H1 | 180.0° | 179.8° |
| C10 | C8 | N4 | C27 | 178.7° | 179.8° |
| C8 | N4 | C27 | C30 | 51.2° | 95.0° |
| N4 | C8 | C10 | H2 | 179.5° | 179.7° |
| C8 | N4 | C27 | H15 | 68.7° | 24.9° |
| C8 | N4 | C27 | H16 | 171.2° | 145.0° |
| N4 | C27 | C30 | H15 | 119.9° | 119.9° |
| N4 | C27 | C30 | H16 | 120.0° | 120.0° |
| N4 | C27 | C30 | C32 | 177.4° | 180.0° |
| C27 | N4 | C8 | H1 | 1.3° | 0.0° |
| N4 | C27 | H15 | H16 | 120.2° | 120.1° |
| N4 | C27 | C30 | H19 | 62.4° | 60.0° |
| N4 | C27 | C30 | H20 | 57.1° | 60.0° |
| O19 | C2 | C7 | O21 | 0.7° | 0.1° |
| O19 | C2 | C7 | C1 | 179.3° | 179.8° |
| O19 | C2 | C1 | C5 | 0.3° | 0.0° |
| O19 | C2 | C7 | C12 | 179.4° | 180.0° |
| O19 | C2 | C1 | C3 | 179.9° | 180.0° |
| N16 | C29 | C31 | H17 | 120.3° | 120.0° |
| N16 | C29 | C31 | H18 | 120.3° | 120.0° |
| C29 | N16 | C5 | H9 | 180.0° | 179.9° |
| C29 | N16 | C5 | C1 | 179.6° | 180.0° |
| C29 | N16 | C5 | O14 | 0.2° | 0.4° |
| N16 | C29 | C31 | C32 | 171.9° | 180.0° |
| N16 | C29 | H17 | H18 | 119.1° | 119.9° |
| N16 | C29 | C31 | H21 | 51.6° | 60.0° |
| N16 | C29 | C31 | H22 | 67.8° | 60.0° |
| C29 | C31 | C32 | C30 | 64.0° | 180.0° |
| C31 | C29 | N16 | C5 | 79.1° | 179.9° |
| C29 | C31 | C32 | H21 | 120.3° | 120.0° |
| C29 | C31 | C32 | H22 | 120.3° | 120.1° |
| C31 | C29 | N16 | H9 | 100.9° | 0.0° |
| C31 | C29 | H17 | H18 | 119.1° | 120.1° |
| C29 | C31 | H21 | H22 | 119.0° | 120.0° |
| C29 | C31 | C32 | H23 | 175.8° | 60.0° |
| C29 | C31 | C32 | H24 | 56.2° | 60.0° |
| C27 | C30 | C32 | H19 | 120.2° | 120.0° |
| C27 | C30 | C32 | H20 | 120.2° | 120.1° |
| C27 | C30 | C32 | C31 | 173.7° | 180.0° |
| C30 | C27 | H15 | H16 | 120.1° | 120.0° |
| C27 | C30 | H19 | H20 | 119.4° | 120.0° |
| C27 | C30 | C32 | H23 | 53.5° | 60.0° |
| C27 | C30 | C32 | H24 | 66.0° | 60.0° |
| C30 | C32 | C31 | H23 | 120.2° | 120.0° |
| C30 | C32 | C31 | H24 | 120.2° | 120.0° |
| C32 | C30 | C27 | H15 | 57.4° | 60.1° |
| C32 | C30 | C27 | H16 | 62.7° | 60.0° |
| C32 | C30 | H19 | H20 | 119.4° | 120.0° |
| C30 | C32 | C31 | H21 | 175.7° | 60.0° |
| C30 | C32 | C31 | H22 | 56.3° | 60.0° |
| C30 | C32 | H23 | H24 | 119.3° | 120.0° |
| N16 | C5 | C1 | C2 | 10.0° | 179.7° |
| N16 | C5 | C1 | O14 | 179.4° | 179.6° |
| N16 | C5 | C1 | C3 | 170.4° | 0.3° |
| C5 | N16 | C29 | H17 | 160.6° | 59.9° |
| C5 | N16 | C29 | H18 | 41.1° | 60.0° |
| O21 | C7 | C2 | C12 | 179.9° | 179.9° |
| O21 | C7 | C2 | C1 | 179.9° | 179.7° |
| O21 | C7 | C12 | C6 | 178.4° | 180.0° |
| O21 | C7 | C12 | H8 | 1.6° | 0.1° |
| C7 | C2 | C1 | C5 | 179.7° | 179.8° |
| C7 | C2 | C1 | C3 | 0.8° | 0.2° |
| C2 | C7 | C12 | C6 | 1.5° | 0.1° |
| C2 | C7 | C12 | H8 | 178.5° | 180.0° |
| C7 | C2 | O19 | H11 | 180.0° | 90.0° |
| C2 | C7 | O21 | H12 | 180.0° | 90.0° |
| C2 | C1 | C5 | C3 | 179.6° | 180.0° |
| C2 | C1 | C5 | O14 | 170.6° | 0.1° |
| C1 | C2 | C7 | C12 | 0.1° | 0.2° |
| C2 | C1 | C3 | C6 | 0.0° | 0.0° |
| C2 | C1 | C3 | H7 | 180.0° | 180.0° |
| C1 | C2 | O19 | H11 | 0.7° | 90.2° |
| C5 | C1 | C3 | C6 | 179.6° | 180.0° |
| C5 | C1 | C3 | H7 | 0.4° | 0.0° |
| C1 | C5 | N16 | H9 | 0.4° | 0.1° |
| O14 | C5 | C1 | C3 | 9.0° | 180.0° |
| O14 | C5 | N16 | H9 | 179.8° | 179.7° |
| C7 | C12 | C6 | H8 | 180.0° | 179.9° |
| C7 | C12 | C6 | C3 | 2.2° | 0.3° |
| C7 | C12 | C6 | C13 | 179.4° | 180.0° |
| C12 | C7 | O21 | H12 | 0.1° | 90.1° |
| C1 | C3 | C6 | C12 | 1.5° | 0.3° |
| C1 | C3 | C6 | H7 | 180.0° | 180.0° |
| C1 | C3 | C6 | C13 | 179.9° | 180.0° |
| C32 | C31 | C29 | H17 | 67.8° | 60.0° |
| C32 | C31 | C29 | H18 | 51.6° | 60.0° |
| C31 | C32 | C30 | H19 | 66.1° | 60.0° |
| C31 | C32 | C30 | H20 | 53.5° | 60.0° |
| C32 | C31 | H21 | H22 | 119.0° | 120.0° |
| C31 | C32 | H23 | H24 | 119.3° | 120.0° |
| C12 | C6 | C3 | C13 | 178.3° | 179.7° |
| C12 | C6 | C13 | C17 | 34.6° | 180.0° |
| C12 | C6 | C13 | C18 | 145.9° | 0.2° |
| C12 | C6 | C3 | H7 | 178.5° | 179.7° |
| C3 | C6 | C13 | C17 | 147.1° | 0.3° |
| C3 | C6 | C13 | C18 | 32.4° | 179.9° |
| C3 | C6 | C12 | H8 | 177.8° | 179.8° |
| C6 | C13 | C17 | C18 | 179.5° | 179.8° |
| C6 | C13 | C17 | C24 | 179.1° | 180.0° |
| C6 | C13 | C18 | C25 | 180.0° | 179.9° |
| C6 | C13 | C17 | H3 | 0.9° | 0.1° |
| C13 | C6 | C3 | H7 | 0.1° | 0.0° |
| C13 | C6 | C12 | H8 | 0.6° | 0.1° |
| C6 | C13 | C18 | H10 | 0.0° | 0.1° |
| C13 | C17 | C24 | H3 | 180.0° | 179.9° |
| C13 | C17 | C24 | C22 | 1.9° | 0.0° |
| C17 | C13 | C18 | C25 | 0.5° | 0.2° |
| C13 | C17 | C24 | H5 | 178.1° | 180.0° |
| C17 | C13 | C18 | H10 | 179.5° | 179.7° |
| C24 | C17 | C13 | C18 | 1.4° | 0.2° |
| C17 | C24 | C22 | H5 | 180.0° | 179.9° |
| C17 | C24 | C22 | C25 | 1.3° | 0.3° |
| C17 | C24 | C22 | F26 | 179.0° | 180.0° |
| C13 | C18 | C25 | H10 | 180.0° | 179.9° |
| C13 | C18 | C25 | C22 | 0.0° | 0.1° |
| C18 | C13 | C17 | H3 | 178.6° | 179.9° |
| C13 | C18 | C25 | H14 | 180.0° | 179.8° |
| C24 | C22 | C25 | C18 | 0.4° | 0.4° |
| C24 | C22 | C25 | F26 | 179.7° | 179.7° |
| C22 | C24 | C17 | H3 | 178.1° | 179.9° |
| C24 | C22 | C25 | H14 | 179.6° | 180.0° |
| C18 | C25 | C22 | H14 | 180.0° | 179.6° |
| C18 | C25 | C22 | F26 | 180.0° | 180.0° |
| C25 | C22 | C24 | H5 | 178.7° | 179.7° |
| C22 | C25 | C18 | H10 | 180.0° | 180.0° |
| F26 | C22 | C24 | H5 | 1.0° | 0.1° |
| F26 | C22 | C25 | H14 | 0.1° | 0.3° |
| H1 | C8 | C10 | H2 | 0.5° | 0.1° |
| H3 | C17 | C24 | H5 | 1.8° | 0.0° |
| H4 | C20 | C28 | H6 | 0.2° | 0.0° |
| H9 | N16 | C29 | H17 | 19.4° | 120.0° |
| H9 | N16 | C29 | H18 | 138.9° | 120.1° |
| H10 | C18 | C25 | H14 | 0.0° | 0.4° |
| H15 | C27 | C30 | H19 | 177.6° | 180.0° |
| H15 | C27 | C30 | H20 | 62.8° | 60.0° |
| H16 | C27 | C30 | H19 | 57.5° | 60.0° |
| H16 | C27 | C30 | H20 | 177.1° | 180.0° |
| H17 | C29 | C31 | H21 | 171.9° | 180.0° |
| H17 | C29 | C31 | H22 | 52.5° | 60.0° |
| H18 | C29 | C31 | H21 | 68.7° | 60.0° |
| H18 | C29 | C31 | H22 | 171.9° | 180.0° |
| H19 | C30 | C32 | H23 | 173.7° | 180.0° |
| H19 | C30 | C32 | H24 | 54.2° | 60.0° |
| H20 | C30 | C32 | H23 | 66.7° | 60.0° |
| H20 | C30 | C32 | H24 | 173.7° | 180.0° |
| H21 | C31 | C32 | H23 | 55.5° | 60.0° |
| H21 | C31 | C32 | H24 | 64.1° | 180.0° |
| H22 | C31 | C32 | H23 | 63.9° | 180.0° |
| H22 | C31 | C32 | H24 | 176.6° | 60.1° |
