93C
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C24 | C25 | sing | 1.55Å | 1.53Å | |
| C24 | C23 | sing | 1.51Å | 1.51Å | |
| C25 | C26 | sing | 1.54Å | 1.53Å | |
| O27 | C23 | doub | 1.21Å | 1.21Å | |
| C23 | N22 | sing | 1.35Å | 1.38Å | |
| C26 | N22 | sing | 1.47Å | 1.48Å | |
| N22 | C19 | sing | 1.40Å | 1.43Å | |
| C18 | C19 | doub | 1.39Å | 1.40Å | Aromatic |
| C18 | C17 | sing | 1.38Å | 1.41Å | Aromatic |
| C19 | C20 | sing | 1.39Å | 1.40Å | Aromatic |
| C17 | C16 | doub | 1.39Å | 1.39Å | Aromatic |
| C20 | C21 | doub | 1.38Å | 1.42Å | Aromatic |
| C16 | C21 | sing | 1.39Å | 1.39Å | Aromatic |
| C16 | N15 | sing | 1.40Å | 1.37Å | |
| N15 | C13 | sing | 1.35Å | 1.35Å | |
| C11 | N12 | doub | 1.32Å | 1.33Å | Aromatic |
| C11 | C10 | sing | 1.40Å | 1.38Å | Aromatic |
| N12 | C7 | sing | 1.33Å | 1.35Å | Aromatic |
| C13 | C10 | sing | 1.48Å | 1.51Å | |
| C13 | O14 | doub | 1.22Å | 1.22Å | |
| C4 | C5 | doub | 1.39Å | 1.39Å | Aromatic |
| C4 | C3 | sing | 1.39Å | 1.40Å | Aromatic |
| C10 | C9 | doub | 1.40Å | 1.39Å | Aromatic |
| C5 | C6 | sing | 1.39Å | 1.39Å | Aromatic |
| C7 | C3 | sing | 1.48Å | 1.48Å | |
| C7 | N8 | doub | 1.33Å | 1.36Å | Aromatic |
| C3 | N2 | doub | 1.33Å | 1.33Å | Aromatic |
| C9 | N8 | sing | 1.32Å | 1.34Å | Aromatic |
| C6 | C1 | doub | 1.38Å | 1.40Å | Aromatic |
| N2 | C1 | sing | 1.32Å | 1.36Å | Aromatic |
| C5 | H1 | sing | 1.08Å | 1.08Å | |
| C6 | H2 | sing | 1.08Å | 1.08Å | |
| C1 | H3 | sing | 1.08Å | 1.08Å | |
| C17 | H4 | sing | 1.08Å | 1.08Å | |
| C9 | H5 | sing | 1.08Å | 1.08Å | |
| C4 | H6 | sing | 1.08Å | 1.08Å | |
| C18 | H7 | sing | 1.08Å | 1.08Å | |
| C24 | H8 | sing | 1.09Å | 1.10Å | |
| C24 | H9 | sing | 1.09Å | 1.10Å | |
| C25 | H10 | sing | 1.09Å | 1.10Å | |
| C25 | H11 | sing | 1.09Å | 1.10Å | |
| C26 | H12 | sing | 1.09Å | 1.10Å | |
| C26 | H13 | sing | 1.09Å | 1.10Å | |
| C20 | H14 | sing | 1.08Å | 1.08Å | |
| C21 | H15 | sing | 1.08Å | 1.08Å | |
| N15 | H16 | sing | 0.97Å | 1.00Å | |
| C11 | H17 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C25 | C24 | C23 | 101.8° | 104.2° |
| C24 | C25 | C26 | 105.0° | 101.8° |
| C25 | C24 | H8 | 111.3° | 110.5° |
| C25 | C24 | H9 | 111.4° | 110.5° |
| C24 | C25 | H10 | 110.6° | 111.0° |
| C24 | C25 | H11 | 110.5° | 111.0° |
| C24 | C23 | O27 | 123.0° | 125.0° |
| C24 | C23 | N22 | 113.0° | 110.1° |
| C23 | C24 | H8 | 111.4° | 110.5° |
| C23 | C24 | H9 | 111.4° | 110.5° |
| C25 | C26 | N22 | 105.5° | 105.4° |
| C26 | C25 | H10 | 110.6° | 110.9° |
| C26 | C25 | H11 | 110.6° | 111.0° |
| C25 | C26 | H12 | 110.4° | 110.3° |
| C25 | C26 | H13 | 110.5° | 110.3° |
| O27 | C23 | N22 | 124.0° | 124.9° |
| C23 | N22 | C26 | 102.9° | 111.3° |
| C23 | N22 | C19 | 116.8° | 124.3° |
| C26 | N22 | C19 | 117.3° | 124.4° |
| N22 | C26 | H12 | 110.5° | 110.5° |
| N22 | C26 | H13 | 110.5° | 110.1° |
| N22 | C19 | C18 | 124.2° | 120.0° |
| N22 | C19 | C20 | 119.0° | 120.0° |
| C19 | C18 | C17 | 120.7° | 120.0° |
| C18 | C19 | C20 | 116.8° | 120.0° |
| C19 | C18 | H7 | 119.7° | 120.0° |
| C18 | C17 | C16 | 122.7° | 119.9° |
| C18 | C17 | H4 | 118.7° | 120.0° |
| C17 | C18 | H7 | 119.6° | 119.9° |
| C19 | C20 | C21 | 121.6° | 120.0° |
| C19 | C20 | H14 | 119.2° | 120.1° |
| C17 | C16 | C21 | 116.8° | 120.0° |
| C17 | C16 | N15 | 117.1° | 120.0° |
| C16 | C17 | H4 | 118.6° | 120.0° |
| C20 | C21 | C16 | 121.4° | 120.0° |
| C21 | C20 | H14 | 119.2° | 119.9° |
| C20 | C21 | H15 | 119.3° | 120.0° |
| C21 | C16 | N15 | 126.1° | 120.0° |
| C16 | C21 | H15 | 119.3° | 120.0° |
| C16 | N15 | C13 | 129.0° | 120.0° |
| C16 | N15 | H16 | 115.5° | 120.0° |
| N15 | C13 | C10 | 117.2° | 120.0° |
| N15 | C13 | O14 | 126.9° | 120.0° |
| C13 | N15 | H16 | 115.5° | 120.0° |
| N12 | C11 | C10 | 120.4° | 119.0° |
| C11 | N12 | C7 | 120.1° | 120.9° |
| N12 | C11 | H17 | 119.8° | 120.5° |
| C11 | C10 | C13 | 121.4° | 120.9° |
| C11 | C10 | C9 | 119.0° | 118.3° |
| C10 | C11 | H17 | 119.8° | 120.5° |
| N12 | C7 | C3 | 119.0° | 119.0° |
| N12 | C7 | N8 | 120.7° | 121.9° |
| C10 | C13 | O14 | 115.8° | 120.0° |
| C13 | C10 | C9 | 119.5° | 120.9° |
| C5 | C4 | C3 | 119.4° | 119.0° |
| C4 | C5 | C6 | 119.5° | 118.5° |
| C4 | C5 | H1 | 120.2° | 120.8° |
| C5 | C4 | H6 | 120.3° | 120.4° |
| C4 | C3 | C7 | 121.1° | 119.7° |
| C4 | C3 | N2 | 120.5° | 120.6° |
| C3 | C4 | H6 | 120.3° | 120.5° |
| C10 | C9 | N8 | 119.2° | 119.0° |
| C10 | C9 | H5 | 120.4° | 120.5° |
| C5 | C6 | C1 | 119.1° | 119.3° |
| C6 | C5 | H1 | 120.3° | 120.7° |
| C5 | C6 | H2 | 120.4° | 120.3° |
| C3 | C7 | N8 | 120.2° | 119.0° |
| C7 | C3 | N2 | 118.2° | 119.7° |
| C7 | N8 | C9 | 120.6° | 120.9° |
| C3 | N2 | C1 | 121.1° | 121.7° |
| N8 | C9 | H5 | 120.4° | 120.5° |
| C6 | C1 | N2 | 120.3° | 120.9° |
| C1 | C6 | H2 | 120.4° | 120.3° |
| C6 | C1 | H3 | 119.9° | 119.5° |
| N2 | C1 | H3 | 119.9° | 119.6° |
| H8 | C24 | H9 | 109.5° | 110.5° |
| H10 | C25 | H11 | 109.5° | 110.8° |
| H12 | C26 | H13 | 109.5° | 110.3° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C25 | C24 | C23 | H8 | 118.7° | 118.7° |
| C25 | C24 | C23 | H9 | 118.8° | 118.7° |
| C24 | C25 | C26 | H10 | 119.3° | 118.1° |
| C24 | C25 | C26 | H11 | 119.3° | 118.2° |
| C25 | C24 | C23 | O27 | 163.2° | 163.7° |
| C25 | C24 | C23 | N22 | 16.6° | 16.0° |
| C24 | C25 | C26 | N22 | 24.5° | 25.6° |
| C25 | C24 | H8 | H9 | 123.6° | 122.6° |
| C24 | C25 | H10 | H11 | 122.0° | 123.9° |
| C24 | C25 | C26 | H12 | 94.8° | 93.6° |
| C24 | C25 | C26 | H13 | 143.9° | 144.4° |
| C23 | C24 | C25 | C26 | 6.0° | 24.8° |
| C24 | C23 | O27 | N22 | 179.8° | 179.7° |
| C24 | C23 | N22 | C26 | 32.2° | 0.8° |
| C24 | C23 | N22 | C19 | 162.1° | 179.3° |
| C23 | C24 | H8 | H9 | 123.6° | 122.6° |
| C23 | C24 | C25 | H10 | 125.3° | 142.9° |
| C23 | C24 | C25 | H11 | 113.3° | 93.3° |
| C25 | C26 | N22 | C23 | 34.2° | 17.4° |
| C25 | C26 | N22 | H12 | 119.4° | 119.1° |
| C25 | C26 | N22 | H13 | 119.4° | 118.9° |
| C25 | C26 | N22 | C19 | 163.8° | 162.8° |
| C26 | C25 | C24 | H8 | 124.7° | 93.9° |
| C26 | C25 | C24 | H9 | 112.8° | 143.5° |
| C26 | C25 | H10 | H11 | 122.1° | 123.7° |
| C25 | C26 | H12 | H13 | 121.8° | 122.0° |
| O27 | C23 | N22 | C26 | 147.6° | 179.4° |
| O27 | C23 | N22 | C19 | 17.7° | 0.4° |
| O27 | C23 | C24 | H8 | 78.0° | 77.6° |
| O27 | C23 | C24 | H9 | 44.5° | 45.0° |
| C23 | N22 | C26 | C19 | 129.6° | 179.8° |
| C23 | N22 | C19 | C18 | 118.1° | 5.5° |
| C23 | N22 | C19 | C20 | 64.8° | 174.5° |
| N22 | C23 | C24 | H8 | 102.2° | 102.7° |
| N22 | C23 | C24 | H9 | 135.3° | 134.7° |
| C23 | N22 | C26 | H12 | 85.2° | 101.6° |
| C23 | N22 | C26 | H13 | 153.5° | 136.3° |
| C26 | N22 | C19 | C18 | 4.6° | 174.3° |
| C26 | N22 | C19 | C20 | 172.4° | 5.6° |
| N22 | C26 | C25 | H10 | 143.8° | 143.8° |
| N22 | C26 | C25 | H11 | 94.7° | 92.6° |
| N22 | C26 | H12 | H13 | 121.9° | 121.9° |
| N22 | C19 | C18 | C20 | 177.1° | 180.0° |
| N22 | C19 | C18 | C17 | 178.4° | 180.0° |
| N22 | C19 | C20 | C21 | 178.9° | 180.0° |
| N22 | C19 | C18 | H7 | 1.7° | 0.0° |
| C19 | N22 | C26 | H12 | 44.4° | 78.2° |
| C19 | N22 | C26 | H13 | 76.8° | 43.9° |
| N22 | C19 | C20 | H14 | 1.1° | 0.0° |
| C19 | C18 | C17 | H7 | 180.0° | 180.0° |
| C19 | C18 | C17 | C16 | 1.4° | 0.0° |
| C18 | C19 | C20 | C21 | 1.6° | 0.0° |
| C19 | C18 | C17 | H4 | 178.6° | 179.8° |
| C18 | C19 | C20 | H14 | 178.4° | 180.0° |
| C17 | C18 | C19 | C20 | 1.3° | 0.0° |
| C18 | C17 | C16 | H4 | 180.0° | 179.8° |
| C18 | C17 | C16 | C21 | 1.6° | 0.1° |
| C18 | C17 | C16 | N15 | 178.9° | 179.7° |
| C19 | C20 | C21 | H14 | 180.0° | 180.0° |
| C19 | C20 | C21 | C16 | 2.0° | 0.0° |
| C20 | C19 | C18 | H7 | 178.8° | 180.0° |
| C19 | C20 | C21 | H15 | 178.0° | 180.0° |
| C17 | C16 | C21 | C20 | 1.9° | 0.1° |
| C17 | C16 | C21 | N15 | 179.5° | 179.7° |
| C17 | C16 | N15 | C13 | 169.9° | 35.1° |
| C16 | C17 | C18 | H7 | 178.7° | 180.0° |
| C17 | C16 | C21 | H15 | 178.1° | 180.0° |
| C17 | C16 | N15 | H16 | 10.1° | 144.8° |
| C20 | C21 | C16 | H15 | 180.0° | 180.0° |
| C20 | C21 | C16 | N15 | 178.6° | 179.7° |
| C21 | C16 | N15 | C13 | 10.6° | 145.2° |
| C21 | C16 | C17 | H4 | 178.4° | 179.7° |
| C16 | C21 | C20 | H14 | 177.9° | 179.9° |
| C21 | C16 | N15 | H16 | 169.4° | 34.8° |
| C16 | N15 | C13 | H16 | 180.0° | 180.0° |
| C16 | N15 | C13 | C10 | 177.6° | 175.5° |
| C16 | N15 | C13 | O14 | 1.4° | 4.4° |
| N15 | C16 | C17 | H4 | 1.1° | 0.1° |
| N15 | C16 | C21 | H15 | 1.4° | 0.3° |
| N15 | C13 | C10 | C11 | 27.0° | 0.1° |
| N15 | C13 | C10 | O14 | 176.6° | 179.9° |
| N15 | C13 | C10 | C9 | 150.8° | 180.0° |
| N12 | C11 | C10 | H17 | 180.0° | 179.7° |
| N12 | C11 | C10 | C13 | 178.1° | 179.9° |
| N12 | C11 | C10 | C9 | 0.2° | 0.0° |
| C11 | N12 | C7 | C3 | 177.1° | 180.0° |
| C11 | N12 | C7 | N8 | 0.7° | 0.6° |
| C10 | C11 | N12 | C7 | 0.1° | 0.3° |
| C11 | C10 | C13 | C9 | 177.9° | 179.9° |
| C11 | C10 | C13 | O14 | 156.3° | 180.0° |
| C11 | C10 | C9 | N8 | 0.1° | 0.0° |
| C11 | C10 | C9 | H5 | 179.9° | 179.7° |
| N12 | C7 | C3 | C4 | 4.9° | 1.4° |
| N12 | C7 | C3 | N8 | 176.4° | 179.4° |
| N12 | C7 | C3 | N2 | 169.6° | 179.4° |
| N12 | C7 | N8 | C9 | 1.0° | 0.6° |
| C7 | N12 | C11 | H17 | 179.9° | 180.0° |
| C13 | C10 | C9 | N8 | 177.9° | 179.9° |
| C13 | C10 | C9 | H5 | 2.2° | 0.2° |
| C10 | C13 | N15 | H16 | 2.4° | 4.6° |
| C13 | C10 | C11 | H17 | 1.9° | 0.2° |
| O14 | C13 | C10 | C9 | 25.8° | 0.1° |
| O14 | C13 | N15 | H16 | 178.6° | 175.6° |
| C5 | C4 | C3 | H6 | 180.0° | 180.0° |
| C4 | C5 | C6 | H1 | 180.0° | 179.8° |
| C5 | C4 | C3 | C7 | 177.1° | 179.7° |
| C5 | C4 | C3 | N2 | 2.8° | 0.6° |
| C4 | C5 | C6 | C1 | 2.6° | 0.2° |
| C4 | C5 | C6 | H2 | 177.4° | 179.7° |
| C3 | C4 | C5 | C6 | 3.0° | 0.0° |
| C4 | C3 | C7 | N2 | 174.4° | 179.1° |
| C4 | C3 | C7 | N8 | 178.7° | 179.1° |
| C4 | C3 | N2 | C1 | 2.1° | 0.9° |
| C3 | C4 | C5 | H1 | 177.0° | 179.7° |
| C10 | C9 | N8 | C7 | 0.6° | 0.3° |
| C10 | C9 | N8 | H5 | 180.0° | 179.7° |
| C9 | C10 | C11 | H17 | 179.8° | 179.8° |
| C5 | C6 | C1 | H2 | 180.0° | 179.9° |
| C5 | C6 | C1 | N2 | 2.0° | 0.0° |
| C5 | C6 | C1 | H3 | 178.0° | 180.0° |
| C6 | C5 | C4 | H6 | 177.0° | 180.0° |
| C3 | C7 | N8 | C9 | 177.3° | 180.0° |
| C7 | C3 | N2 | C1 | 176.6° | 180.0° |
| C7 | C3 | C4 | H6 | 2.9° | 0.3° |
| N8 | C7 | C3 | N2 | 6.9° | 0.0° |
| C7 | N8 | C9 | H5 | 179.3° | 180.0° |
| C3 | N2 | C1 | C6 | 1.8° | 0.6° |
| C3 | N2 | C1 | H3 | 178.2° | 179.5° |
| N2 | C3 | C4 | H6 | 177.2° | 179.5° |
| C6 | C1 | N2 | H3 | 180.0° | 179.9° |
| C1 | C6 | C5 | H1 | 177.4° | 180.0° |
| N2 | C1 | C6 | H2 | 178.0° | 180.0° |
| H1 | C5 | C6 | H2 | 2.6° | 0.1° |
| H1 | C5 | C4 | H6 | 3.0° | 0.3° |
| H2 | C6 | C1 | H3 | 2.0° | 0.1° |
| H4 | C17 | C18 | H7 | 1.3° | 0.3° |
| H8 | C24 | C25 | H10 | 116.0° | 24.2° |
| H8 | C24 | C25 | H11 | 5.5° | 148.0° |
| H9 | C24 | C25 | H10 | 6.5° | 98.4° |
| H9 | C24 | C25 | H11 | 127.9° | 25.4° |
| H10 | C25 | C26 | H12 | 24.4° | 24.6° |
| H10 | C25 | C26 | H13 | 96.8° | 97.5° |
| H11 | C25 | C26 | H12 | 145.9° | 148.2° |
| H11 | C25 | C26 | H13 | 24.6° | 26.2° |
| H14 | C20 | C21 | H15 | 2.0° | 0.0° |
