77P
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| O17 | C10 | sing | 1.36Å | 1.34Å | |
| O25 | C21 | doub | 1.21Å | 1.25Å | |
| C30 | N15 | sing | 1.47Å | 1.50Å | |
| C30 | C29 | sing | 1.53Å | 1.54Å | |
| O18 | C9 | sing | 1.36Å | 1.37Å | |
| N15 | C14 | sing | 1.35Å | 1.33Å | |
| N22 | C26 | doub | 1.32Å | 1.32Å | Aromatic |
| N22 | C19 | sing | 1.33Å | 1.34Å | Aromatic |
| C10 | C9 | doub | 1.39Å | 1.40Å | Aromatic |
| C10 | C11 | sing | 1.40Å | 1.41Å | Aromatic |
| C9 | C8 | sing | 1.38Å | 1.40Å | Aromatic |
| C26 | N27 | sing | 1.32Å | 1.34Å | Aromatic |
| C14 | C11 | sing | 1.48Å | 1.46Å | |
| C14 | O16 | doub | 1.22Å | 1.24Å | |
| C11 | C12 | doub | 1.40Å | 1.40Å | Aromatic |
| C21 | C19 | sing | 1.48Å | 1.49Å | |
| C21 | N24 | sing | 1.35Å | 1.36Å | |
| C8 | C7 | doub | 1.40Å | 1.43Å | Aromatic |
| C19 | C20 | doub | 1.39Å | 1.41Å | Aromatic |
| C29 | N24 | sing | 1.47Å | 1.44Å | |
| C12 | C7 | sing | 1.39Å | 1.38Å | Aromatic |
| C7 | C5 | sing | 1.48Å | 1.51Å | |
| N27 | C23 | doub | 1.33Å | 1.32Å | Aromatic |
| C4 | C5 | doub | 1.39Å | 1.37Å | Aromatic |
| C4 | C3 | sing | 1.38Å | 1.38Å | Aromatic |
| C5 | C6 | sing | 1.39Å | 1.38Å | Aromatic |
| C20 | C23 | sing | 1.40Å | 1.41Å | Aromatic |
| C3 | C2 | doub | 1.39Å | 1.38Å | Aromatic |
| C23 | O28 | sing | 1.36Å | 1.34Å | |
| C6 | C1 | doub | 1.38Å | 1.39Å | Aromatic |
| C2 | C1 | sing | 1.38Å | 1.36Å | Aromatic |
| C2 | F13 | sing | 1.35Å | 1.39Å | |
| C4 | H1 | sing | 1.08Å | 1.08Å | |
| C6 | H2 | sing | 1.08Å | 1.08Å | |
| C8 | H3 | sing | 1.08Å | 1.08Å | |
| C20 | H4 | sing | 1.08Å | 1.08Å | |
| C26 | H5 | sing | 1.08Å | 1.08Å | |
| C1 | H6 | sing | 1.08Å | 1.08Å | |
| C3 | H7 | sing | 1.08Å | 1.08Å | |
| C12 | H8 | sing | 1.08Å | 1.08Å | |
| N15 | H9 | sing | 0.97Å | 1.00Å | |
| O17 | H10 | sing | 0.97Å | 0.95Å | |
| O18 | H11 | sing | 0.97Å | 0.95Å | |
| N24 | H12 | sing | 0.97Å | 1.00Å | |
| C29 | H14 | sing | 1.09Å | 1.10Å | |
| C29 | H15 | sing | 1.09Å | 1.10Å | |
| C30 | H16 | sing | 1.09Å | 1.10Å | |
| C30 | H17 | sing | 1.09Å | 1.10Å | |
| O28 | H13 | sing | 0.97Å | 0.95Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| O17 | C10 | C9 | 115.5° | 120.1° |
| O17 | C10 | C11 | 124.3° | 120.0° |
| C10 | O17 | H10 | 109.5° | 114.0° |
| O25 | C21 | C19 | 116.6° | 120.0° |
| O25 | C21 | N24 | 126.7° | 120.0° |
| N15 | C30 | C29 | 104.7° | 109.5° |
| C30 | N15 | C14 | 120.5° | 120.0° |
| C30 | N15 | H9 | 119.8° | 119.9° |
| N15 | C30 | H16 | 110.7° | 109.5° |
| N15 | C30 | H17 | 110.6° | 109.5° |
| C30 | C29 | N24 | 113.4° | 109.5° |
| C30 | C29 | H14 | 108.5° | 109.5° |
| C30 | C29 | H15 | 108.5° | 109.4° |
| C29 | C30 | H16 | 110.7° | 109.5° |
| C29 | C30 | H17 | 110.7° | 109.5° |
| O18 | C9 | C10 | 121.0° | 120.0° |
| O18 | C9 | C8 | 116.7° | 119.9° |
| C9 | O18 | H11 | 109.5° | 114.0° |
| N15 | C14 | C11 | 121.9° | 120.0° |
| N15 | C14 | O16 | 122.3° | 120.0° |
| C14 | N15 | H9 | 119.7° | 120.1° |
| C26 | N22 | C19 | 117.4° | 120.9° |
| N22 | C26 | N27 | 124.3° | 122.0° |
| N22 | C26 | H5 | 117.8° | 119.0° |
| N22 | C19 | C21 | 117.6° | 120.6° |
| N22 | C19 | C20 | 121.7° | 119.0° |
| C9 | C10 | C11 | 120.1° | 119.9° |
| C10 | C9 | C8 | 122.3° | 120.1° |
| C10 | C11 | C14 | 121.0° | 120.1° |
| C10 | C11 | C12 | 117.0° | 119.8° |
| C9 | C8 | C7 | 116.9° | 120.2° |
| C9 | C8 | H3 | 121.6° | 119.9° |
| C26 | N27 | C23 | 120.4° | 120.9° |
| N27 | C26 | H5 | 117.9° | 119.0° |
| C11 | C14 | O16 | 115.6° | 120.0° |
| C14 | C11 | C12 | 121.9° | 120.1° |
| C11 | C12 | C7 | 123.3° | 119.9° |
| C11 | C12 | H8 | 118.4° | 120.0° |
| C19 | C21 | N24 | 116.7° | 120.0° |
| C21 | C19 | C20 | 120.3° | 120.5° |
| C21 | N24 | C29 | 120.0° | 120.0° |
| C21 | N24 | H12 | 120.0° | 120.1° |
| C8 | C7 | C12 | 120.0° | 120.1° |
| C8 | C7 | C5 | 119.6° | 120.0° |
| C7 | C8 | H3 | 121.6° | 119.8° |
| C19 | C20 | C23 | 116.6° | 118.2° |
| C19 | C20 | H4 | 121.7° | 120.9° |
| C29 | N24 | H12 | 120.0° | 120.0° |
| N24 | C29 | H14 | 108.5° | 109.5° |
| N24 | C29 | H15 | 108.5° | 109.5° |
| C12 | C7 | C5 | 120.2° | 119.9° |
| C7 | C12 | H8 | 118.3° | 120.1° |
| C7 | C5 | C4 | 118.0° | 120.1° |
| C7 | C5 | C6 | 118.7° | 120.1° |
| N27 | C23 | C20 | 119.4° | 119.0° |
| N27 | C23 | O28 | 121.5° | 120.5° |
| C5 | C4 | C3 | 118.8° | 119.9° |
| C4 | C5 | C6 | 123.3° | 119.8° |
| C5 | C4 | H1 | 120.6° | 120.1° |
| C4 | C3 | C2 | 117.8° | 120.1° |
| C3 | C4 | H1 | 120.6° | 120.1° |
| C4 | C3 | H7 | 121.1° | 119.9° |
| C5 | C6 | C1 | 117.8° | 119.9° |
| C5 | C6 | H2 | 121.1° | 120.0° |
| C20 | C23 | O28 | 119.0° | 120.5° |
| C23 | C20 | H4 | 121.7° | 120.9° |
| C3 | C2 | C1 | 123.9° | 120.2° |
| C3 | C2 | F13 | 116.9° | 119.9° |
| C2 | C3 | H7 | 121.1° | 120.0° |
| C23 | O28 | H13 | 109.5° | 114.0° |
| C6 | C1 | C2 | 118.5° | 120.1° |
| C1 | C6 | H2 | 121.1° | 120.1° |
| C6 | C1 | H6 | 120.7° | 119.9° |
| C1 | C2 | F13 | 119.3° | 119.9° |
| C2 | C1 | H6 | 120.8° | 120.0° |
| H14 | C29 | H15 | 109.5° | 109.5° |
| H16 | C30 | H17 | 109.4° | 109.4° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| O17 | C10 | C9 | O18 | 0.2° | 0.0° |
| O17 | C10 | C9 | C11 | 176.8° | 179.8° |
| O17 | C10 | C9 | C8 | 177.0° | 180.0° |
| O17 | C10 | C11 | C14 | 0.4° | 0.2° |
| O17 | C10 | C11 | C12 | 178.3° | 180.0° |
| O25 | C21 | C19 | N22 | 34.3° | 180.0° |
| O25 | C21 | C19 | N24 | 178.6° | 180.0° |
| O25 | C21 | C19 | C20 | 138.0° | 0.0° |
| O25 | C21 | N24 | C29 | 2.1° | 0.0° |
| O25 | C21 | N24 | H12 | 177.9° | 180.0° |
| N15 | C30 | C29 | H16 | 119.3° | 120.0° |
| N15 | C30 | C29 | H17 | 119.2° | 120.0° |
| C30 | N15 | C14 | H9 | 180.0° | 180.0° |
| C30 | N15 | C14 | C11 | 176.9° | 180.0° |
| C30 | N15 | C14 | O16 | 2.0° | 0.0° |
| N15 | C30 | C29 | N24 | 161.8° | 180.0° |
| N15 | C30 | C29 | H14 | 41.2° | 60.0° |
| N15 | C30 | C29 | H15 | 77.6° | 60.0° |
| N15 | C30 | H16 | H17 | 122.2° | 120.0° |
| C29 | C30 | N15 | C14 | 82.2° | 180.0° |
| C30 | C29 | N24 | C21 | 64.5° | 180.0° |
| C30 | C29 | N24 | H14 | 120.6° | 120.1° |
| C30 | C29 | N24 | H15 | 120.6° | 119.9° |
| C29 | C30 | N15 | H9 | 97.8° | 0.0° |
| C30 | C29 | N24 | H12 | 115.5° | 0.1° |
| C30 | C29 | H14 | H15 | 118.2° | 120.0° |
| C29 | C30 | H16 | H17 | 122.2° | 120.0° |
| O18 | C9 | C10 | C8 | 176.8° | 179.9° |
| O18 | C9 | C10 | C11 | 177.0° | 179.8° |
| O18 | C9 | C8 | C7 | 177.8° | 180.0° |
| O18 | C9 | C8 | H3 | 2.2° | 0.1° |
| N15 | C14 | C11 | C10 | 8.7° | 180.0° |
| N15 | C14 | C11 | O16 | 175.3° | 180.0° |
| N15 | C14 | C11 | C12 | 172.6° | 0.2° |
| C14 | N15 | C30 | H16 | 158.6° | 60.0° |
| C14 | N15 | C30 | H17 | 37.1° | 60.0° |
| N22 | C26 | N27 | H5 | 180.0° | 179.4° |
| C26 | N22 | C19 | C21 | 178.0° | 180.0° |
| C26 | N22 | C19 | C20 | 5.8° | 0.0° |
| N22 | C26 | N27 | C23 | 0.3° | 0.6° |
| C19 | N22 | C26 | N27 | 3.5° | 0.3° |
| N22 | C19 | C21 | C20 | 172.3° | 180.0° |
| N22 | C19 | C21 | N24 | 147.1° | 0.0° |
| N22 | C19 | C20 | C23 | 4.3° | 0.0° |
| N22 | C19 | C20 | H4 | 175.7° | 179.7° |
| C19 | N22 | C26 | H5 | 176.5° | 179.7° |
| C9 | C10 | C11 | C14 | 176.0° | 180.0° |
| C9 | C10 | C11 | C12 | 5.2° | 0.2° |
| C10 | C9 | C8 | C7 | 5.2° | 0.0° |
| C10 | C9 | C8 | H3 | 174.8° | 180.0° |
| C9 | C10 | O17 | H10 | 180.0° | 90.0° |
| C10 | C9 | O18 | H11 | 180.0° | 89.9° |
| C11 | C10 | C9 | C8 | 6.2° | 0.3° |
| C10 | C11 | C14 | C12 | 178.7° | 179.8° |
| C10 | C11 | C14 | O16 | 176.0° | 0.0° |
| C10 | C11 | C12 | C7 | 3.8° | 0.0° |
| C10 | C11 | C12 | H8 | 176.1° | 179.9° |
| C11 | C10 | O17 | H10 | 3.4° | 89.8° |
| C9 | C8 | C7 | H3 | 180.0° | 179.9° |
| C9 | C8 | C7 | C12 | 3.6° | 0.2° |
| C9 | C8 | C7 | C5 | 178.7° | 179.9° |
| C8 | C9 | O18 | H11 | 3.0° | 90.0° |
| C26 | N27 | C23 | C20 | 1.9° | 0.6° |
| C26 | N27 | C23 | O28 | 178.7° | 179.4° |
| C14 | C11 | C12 | C7 | 177.4° | 179.7° |
| C14 | C11 | C12 | H8 | 2.6° | 0.3° |
| C11 | C14 | N15 | H9 | 3.1° | 0.0° |
| O16 | C14 | C11 | C12 | 2.7° | 179.7° |
| O16 | C14 | N15 | H9 | 178.1° | 179.9° |
| C11 | C12 | C7 | C8 | 3.1° | 0.3° |
| C11 | C12 | C7 | H8 | 180.0° | 180.0° |
| C11 | C12 | C7 | C5 | 178.2° | 180.0° |
| C19 | C21 | N24 | C29 | 176.3° | 180.0° |
| C21 | C19 | C20 | C23 | 176.3° | 180.0° |
| C21 | C19 | C20 | H4 | 3.7° | 0.3° |
| C19 | C21 | N24 | H12 | 3.7° | 0.1° |
| N24 | C21 | C19 | C20 | 40.6° | 180.0° |
| C21 | N24 | C29 | H12 | 180.0° | 179.9° |
| C21 | N24 | C29 | H14 | 174.9° | 60.0° |
| C21 | N24 | C29 | H15 | 56.1° | 60.0° |
| C8 | C7 | C12 | C5 | 175.1° | 179.7° |
| C8 | C7 | C5 | C4 | 29.8° | 0.0° |
| C8 | C7 | C5 | C6 | 149.3° | 180.0° |
| C8 | C7 | C12 | H8 | 176.8° | 179.7° |
| C19 | C20 | C23 | N27 | 0.4° | 0.3° |
| C19 | C20 | C23 | H4 | 180.0° | 179.7° |
| C19 | C20 | C23 | O28 | 176.5° | 179.7° |
| N24 | C29 | H14 | H15 | 118.2° | 120.0° |
| N24 | C29 | C30 | H16 | 78.9° | 60.0° |
| N24 | C29 | C30 | H17 | 42.6° | 60.0° |
| C12 | C7 | C5 | C4 | 145.3° | 179.7° |
| C12 | C7 | C5 | C6 | 35.6° | 0.4° |
| C12 | C7 | C8 | H3 | 176.4° | 179.7° |
| C7 | C5 | C4 | C6 | 179.0° | 179.9° |
| C7 | C5 | C4 | C3 | 177.7° | 180.0° |
| C7 | C5 | C6 | C1 | 178.5° | 180.0° |
| C7 | C5 | C4 | H1 | 2.3° | 0.4° |
| C7 | C5 | C6 | H2 | 1.4° | 0.1° |
| C5 | C7 | C8 | H3 | 1.3° | 0.0° |
| C5 | C7 | C12 | H8 | 1.8° | 0.0° |
| N27 | C23 | C20 | O28 | 176.9° | 180.0° |
| N27 | C23 | C20 | H4 | 179.6° | 180.0° |
| C23 | N27 | C26 | H5 | 179.7° | 180.0° |
| N27 | C23 | O28 | H13 | 0.0° | 90.0° |
| C5 | C4 | C3 | H1 | 180.0° | 179.7° |
| C5 | C4 | C3 | C2 | 1.1° | 0.0° |
| C4 | C5 | C6 | C1 | 0.5° | 0.0° |
| C4 | C5 | C6 | H2 | 179.5° | 180.0° |
| C5 | C4 | C3 | H7 | 179.0° | 180.0° |
| C3 | C4 | C5 | C6 | 1.4° | 0.0° |
| C4 | C3 | C2 | H7 | 180.0° | 180.0° |
| C4 | C3 | C2 | C1 | 0.0° | 0.0° |
| C4 | C3 | C2 | F13 | 178.2° | 180.0° |
| C5 | C6 | C1 | H2 | 180.0° | 180.0° |
| C5 | C6 | C1 | C2 | 0.6° | 0.0° |
| C6 | C5 | C4 | H1 | 178.7° | 179.7° |
| C5 | C6 | C1 | H6 | 179.4° | 180.0° |
| C20 | C23 | O28 | H13 | 176.9° | 90.0° |
| C3 | C2 | C1 | C6 | 0.9° | 0.0° |
| C3 | C2 | C1 | F13 | 178.1° | 179.9° |
| C2 | C3 | C4 | H1 | 178.9° | 179.7° |
| C3 | C2 | C1 | H6 | 179.2° | 180.0° |
| O28 | C23 | C20 | H4 | 3.5° | 0.0° |
| C6 | C1 | C2 | H6 | 180.0° | 180.0° |
| C6 | C1 | C2 | F13 | 179.0° | 180.0° |
| C2 | C1 | C6 | H2 | 179.4° | 180.0° |
| C1 | C2 | C3 | H7 | 180.0° | 180.0° |
| F13 | C2 | C1 | H6 | 1.0° | 0.1° |
| F13 | C2 | C3 | H7 | 1.8° | 0.1° |
| H1 | C4 | C3 | H7 | 1.0° | 0.3° |
| H2 | C6 | C1 | H6 | 0.6° | 0.0° |
| H9 | N15 | C30 | H16 | 21.4° | 120.0° |
| H9 | N15 | C30 | H17 | 142.9° | 120.1° |
| H12 | N24 | C29 | H14 | 5.1° | 120.0° |
| H12 | N24 | C29 | H15 | 124.0° | 120.0° |
| H14 | C29 | C30 | H16 | 160.5° | 60.0° |
| H14 | C29 | C30 | H17 | 78.0° | 180.0° |
| H15 | C29 | C30 | H16 | 41.6° | 180.0° |
| H15 | C29 | C30 | H17 | 163.1° | 60.0° |
