451
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C2 | C1 | doub | 1.39Å | 1.40Å | Aromatic |
| C1 | C6 | sing | 1.38Å | 1.40Å | Aromatic |
| C1 | H1 | sing | 1.08Å | 1.08Å | |
| N27 | C2 | sing | 1.40Å | 1.41Å | |
| C2 | C3 | sing | 1.39Å | 1.40Å | Aromatic |
| C3 | C4 | doub | 1.38Å | 1.40Å | Aromatic |
| C3 | H3 | sing | 1.08Å | 1.08Å | |
| C4 | C5 | sing | 1.39Å | 1.42Å | Aromatic |
| C4 | O22 | sing | 1.36Å | 1.39Å | |
| C6 | C5 | doub | 1.39Å | 1.41Å | Aromatic |
| C5 | O7 | sing | 1.36Å | 1.39Å | |
| C6 | H6 | sing | 1.08Å | 1.08Å | |
| C8 | O7 | sing | 1.43Å | 1.45Å | |
| C8 | C9 | sing | 1.53Å | 1.51Å | |
| C8 | H8 | sing | 1.09Å | 1.10Å | |
| C8 | H8A | sing | 1.09Å | 1.10Å | |
| C9 | O10 | sing | 1.43Å | 1.43Å | |
| C9 | H9 | sing | 1.09Å | 1.10Å | |
| C9 | H9A | sing | 1.09Å | 1.10Å | |
| O10 | C11 | sing | 1.43Å | 1.43Å | |
| C11 | C12 | sing | 1.53Å | 1.51Å | |
| C11 | H11 | sing | 1.09Å | 1.10Å | |
| C11 | H11A | sing | 1.09Å | 1.10Å | |
| O13 | C12 | sing | 1.43Å | 1.45Å | |
| C12 | H12 | sing | 1.09Å | 1.10Å | |
| C12 | H12A | sing | 1.09Å | 1.10Å | |
| O13 | C14 | sing | 1.36Å | 1.39Å | |
| C15 | C14 | doub | 1.39Å | 1.42Å | Aromatic |
| C14 | C23 | sing | 1.39Å | 1.40Å | Aromatic |
| O16 | C15 | sing | 1.36Å | 1.38Å | |
| C15 | C26 | sing | 1.39Å | 1.40Å | Aromatic |
| O16 | C17 | sing | 1.43Å | 1.45Å | |
| C17 | C18 | sing | 1.53Å | 1.51Å | |
| C17 | H17 | sing | 1.09Å | 1.10Å | |
| C17 | H17A | sing | 1.09Å | 1.10Å | |
| O19 | C18 | sing | 1.43Å | 1.43Å | |
| C18 | H18 | sing | 1.09Å | 1.10Å | |
| C18 | H18A | sing | 1.09Å | 1.10Å | |
| C20 | O19 | sing | 1.43Å | 1.43Å | |
| C21 | C20 | sing | 1.53Å | 1.51Å | |
| C20 | H20 | sing | 1.09Å | 1.10Å | |
| C20 | H20A | sing | 1.09Å | 1.10Å | |
| O22 | C21 | sing | 1.43Å | 1.45Å | |
| C21 | H21 | sing | 1.09Å | 1.10Å | |
| C21 | H21A | sing | 1.09Å | 1.10Å | |
| C23 | C24 | doub | 1.38Å | 1.39Å | Aromatic |
| C23 | H23 | sing | 1.08Å | 1.08Å | |
| C25 | C24 | sing | 1.38Å | 1.39Å | Aromatic |
| C24 | H24 | sing | 1.08Å | 1.08Å | |
| C26 | C25 | doub | 1.38Å | 1.39Å | Aromatic |
| C25 | H25 | sing | 1.08Å | 1.08Å | |
| C26 | H26 | sing | 1.08Å | 1.08Å | |
| N27 | C28 | sing | 1.35Å | 1.37Å | |
| N27 | HN27 | sing | 0.97Å | 1.00Å | |
| C30 | C28 | sing | 1.51Å | 1.52Å | |
| C28 | O29 | doub | 1.21Å | 1.23Å | |
| C30 | H30 | sing | 1.09Å | 1.10Å | |
| C30 | H30A | sing | 1.09Å | 1.10Å | |
| C30 | H30B | sing | 1.09Å | 1.10Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C2 | C1 | C6 | 120.4° | 120.1° |
| C2 | C1 | H1 | 119.8° | 120.0° |
| C1 | C2 | N27 | 122.5° | 120.0° |
| C1 | C2 | C3 | 118.9° | 120.0° |
| C6 | C1 | H1 | 119.8° | 120.0° |
| C1 | C6 | C5 | 120.6° | 120.1° |
| C1 | C6 | H6 | 119.7° | 120.0° |
| N27 | C2 | C3 | 118.5° | 119.9° |
| C2 | N27 | C28 | 126.2° | 120.0° |
| C2 | N27 | HN27 | 116.9° | 120.0° |
| C2 | C3 | C4 | 121.9° | 119.9° |
| C2 | C3 | H3 | 119.1° | 120.1° |
| C4 | C3 | H3 | 119.0° | 120.0° |
| C3 | C4 | C5 | 119.2° | 120.0° |
| C3 | C4 | O22 | 121.9° | 120.0° |
| C5 | C4 | O22 | 118.9° | 120.0° |
| C4 | C5 | C6 | 119.0° | 120.0° |
| C4 | C5 | O7 | 117.6° | 120.0° |
| C4 | O22 | C21 | 120.3° | 116.9° |
| C6 | C5 | O7 | 123.4° | 120.0° |
| C5 | C6 | H6 | 119.7° | 120.0° |
| C5 | O7 | C8 | 118.9° | 116.9° |
| O7 | C8 | C9 | 110.4° | 109.4° |
| O7 | C8 | H8 | 109.2° | 109.5° |
| O7 | C8 | H8A | 109.0° | 109.5° |
| C9 | C8 | H8 | 109.2° | 109.5° |
| C9 | C8 | H8A | 109.0° | 109.5° |
| C8 | C9 | O10 | 112.7° | 109.5° |
| C8 | C9 | H9 | 108.4° | 109.5° |
| C8 | C9 | H9A | 107.6° | 109.4° |
| H8 | C8 | H8A | 110.1° | 109.5° |
| O10 | C9 | H9 | 108.4° | 109.5° |
| O10 | C9 | H9A | 107.7° | 109.5° |
| C9 | O10 | C11 | 114.0° | 114.0° |
| H9 | C9 | H9A | 112.1° | 109.4° |
| O10 | C11 | C12 | 111.8° | 109.5° |
| O10 | C11 | H11 | 108.7° | 109.5° |
| O10 | C11 | H11A | 108.2° | 109.4° |
| C12 | C11 | H11 | 108.7° | 109.5° |
| C12 | C11 | H11A | 108.2° | 109.5° |
| C11 | C12 | O13 | 109.8° | 109.4° |
| C11 | C12 | H12 | 109.4° | 109.5° |
| C11 | C12 | H12A | 109.3° | 109.4° |
| H11 | C11 | H11A | 111.3° | 109.4° |
| O13 | C12 | H12 | 109.4° | 109.5° |
| O13 | C12 | H12A | 109.3° | 109.5° |
| C12 | O13 | C14 | 122.8° | 116.9° |
| H12 | C12 | H12A | 109.7° | 109.5° |
| O13 | C14 | C15 | 118.0° | 120.0° |
| O13 | C14 | C23 | 123.3° | 120.1° |
| C15 | C14 | C23 | 118.6° | 119.9° |
| C14 | C15 | O16 | 118.0° | 120.1° |
| C14 | C15 | C26 | 120.4° | 119.8° |
| C14 | C23 | C24 | 120.3° | 120.0° |
| C14 | C23 | H23 | 119.9° | 120.0° |
| O16 | C15 | C26 | 121.7° | 120.1° |
| C15 | O16 | C17 | 117.4° | 117.0° |
| C15 | C26 | C25 | 120.2° | 120.0° |
| C15 | C26 | H26 | 119.9° | 120.0° |
| O16 | C17 | C18 | 111.7° | 109.5° |
| O16 | C17 | H17 | 108.7° | 109.4° |
| O16 | C17 | H17A | 108.2° | 109.5° |
| C18 | C17 | H17 | 108.7° | 109.5° |
| C18 | C17 | H17A | 108.2° | 109.5° |
| C17 | C18 | O19 | 110.0° | 109.5° |
| C17 | C18 | H18 | 109.3° | 109.5° |
| C17 | C18 | H18A | 109.2° | 109.5° |
| H17 | C17 | H17A | 111.2° | 109.4° |
| O19 | C18 | H18 | 109.3° | 109.5° |
| O19 | C18 | H18A | 109.2° | 109.4° |
| C18 | O19 | C20 | 112.8° | 114.0° |
| H18 | C18 | H18A | 109.9° | 109.4° |
| O19 | C20 | C21 | 110.8° | 109.4° |
| O19 | C20 | H20 | 109.0° | 109.5° |
| O19 | C20 | H20A | 108.7° | 109.5° |
| C21 | C20 | H20 | 109.0° | 109.5° |
| C21 | C20 | H20A | 108.7° | 109.5° |
| C20 | C21 | O22 | 109.7° | 109.5° |
| C20 | C21 | H21 | 109.4° | 109.5° |
| C20 | C21 | H21A | 109.3° | 109.4° |
| H20 | C20 | H20A | 110.5° | 109.5° |
| O22 | C21 | H21 | 109.4° | 109.5° |
| O22 | C21 | H21A | 109.3° | 109.5° |
| H21 | C21 | H21A | 109.7° | 109.5° |
| C24 | C23 | H23 | 119.8° | 120.0° |
| C23 | C24 | C25 | 120.8° | 120.2° |
| C23 | C24 | H24 | 119.6° | 119.9° |
| C25 | C24 | H24 | 119.6° | 119.9° |
| C24 | C25 | C26 | 119.7° | 120.2° |
| C24 | C25 | H25 | 120.1° | 119.9° |
| C26 | C25 | H25 | 120.2° | 119.9° |
| C25 | C26 | H26 | 119.9° | 120.0° |
| C28 | N27 | HN27 | 116.9° | 120.0° |
| N27 | C28 | C30 | 119.0° | 120.0° |
| N27 | C28 | O29 | 122.2° | 120.0° |
| C30 | C28 | O29 | 118.8° | 120.0° |
| C28 | C30 | H30 | 109.5° | 109.4° |
| C28 | C30 | H30A | 109.5° | 109.5° |
| C28 | C30 | H30B | 109.4° | 109.5° |
| H30 | C30 | H30A | 109.4° | 109.5° |
| H30 | C30 | H30B | 109.5° | 109.4° |
| H30A | C30 | H30B | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C2 | C1 | C6 | H1 | 180.0° | 179.7° |
| C1 | C2 | N27 | C3 | 177.6° | 179.9° |
| C1 | C2 | C3 | C4 | 1.9° | 0.1° |
| C1 | C2 | C3 | H3 | 178.1° | 180.0° |
| C2 | C1 | C6 | C5 | 0.8° | 0.0° |
| C2 | C1 | C6 | H6 | 179.2° | 179.7° |
| C1 | C2 | N27 | C28 | 136.0° | 144.9° |
| C1 | C2 | N27 | HN27 | 44.0° | 35.0° |
| C6 | C1 | C2 | N27 | 179.1° | 180.0° |
| C6 | C1 | C2 | C3 | 1.5° | 0.0° |
| C1 | C6 | C5 | C4 | 0.4° | 0.1° |
| C1 | C6 | C5 | H6 | 180.0° | 179.7° |
| C1 | C6 | C5 | O7 | 179.3° | 179.9° |
| H1 | C1 | C2 | N27 | 0.9° | 0.3° |
| H1 | C1 | C2 | C3 | 178.5° | 179.7° |
| H1 | C1 | C6 | C5 | 179.2° | 179.7° |
| H1 | C1 | C6 | H6 | 0.8° | 0.0° |
| N27 | C2 | C3 | C4 | 179.6° | 180.0° |
| N27 | C2 | C3 | H3 | 0.4° | 0.0° |
| C2 | N27 | C28 | HN27 | 180.0° | 179.9° |
| C2 | N27 | C28 | C30 | 178.4° | 175.3° |
| C2 | N27 | C28 | O29 | 1.9° | 4.7° |
| C2 | C3 | C4 | H3 | 180.0° | 180.0° |
| C2 | C3 | C4 | C5 | 1.6° | 0.0° |
| C2 | C3 | C4 | O22 | 178.7° | 179.9° |
| C3 | C2 | N27 | C28 | 46.4° | 35.2° |
| C3 | C2 | N27 | HN27 | 133.6° | 144.9° |
| C3 | C4 | C5 | O22 | 179.7° | 179.9° |
| C3 | C4 | C5 | C6 | 0.8° | 0.1° |
| C3 | C4 | C5 | O7 | 178.9° | 179.9° |
| C3 | C4 | O22 | C21 | 60.6° | 47.3° |
| H3 | C3 | C4 | C5 | 178.5° | 180.0° |
| H3 | C3 | C4 | O22 | 1.3° | 0.1° |
| C4 | C5 | C6 | O7 | 179.7° | 180.0° |
| C4 | C5 | C6 | H6 | 179.5° | 179.8° |
| C4 | C5 | O7 | C8 | 79.6° | 122.7° |
| C5 | C4 | O22 | C21 | 119.6° | 132.8° |
| O22 | C4 | C5 | C6 | 179.5° | 180.0° |
| O22 | C4 | C5 | O7 | 0.8° | 0.0° |
| C4 | O22 | C21 | C20 | 74.8° | 137.8° |
| C4 | O22 | C21 | H21 | 45.2° | 102.2° |
| C4 | O22 | C21 | H21A | 165.3° | 17.9° |
| C6 | C5 | O7 | C8 | 100.1° | 57.3° |
| O7 | C5 | C6 | H6 | 0.8° | 0.2° |
| C5 | O7 | C8 | C9 | 147.4° | 125.7° |
| C5 | O7 | C8 | H8 | 92.5° | 5.6° |
| C5 | O7 | C8 | H8A | 27.8° | 114.4° |
| O7 | C8 | C9 | H8 | 120.0° | 120.0° |
| O7 | C8 | C9 | H8A | 119.6° | 119.9° |
| O7 | C8 | H8 | H8A | 119.6° | 120.0° |
| O7 | C8 | C9 | O10 | 20.8° | 74.4° |
| O7 | C8 | C9 | H9 | 99.2° | 45.7° |
| O7 | C8 | C9 | H9A | 139.4° | 165.6° |
| C9 | C8 | H8 | H8A | 119.6° | 120.0° |
| C8 | C9 | O10 | H9 | 120.0° | 120.1° |
| C8 | C9 | O10 | H9A | 118.6° | 120.0° |
| C8 | C9 | H9 | H9A | 118.7° | 119.9° |
| C8 | C9 | O10 | C11 | 105.6° | 148.7° |
| H8 | C8 | C9 | O10 | 140.8° | 165.6° |
| H8 | C8 | C9 | H9 | 20.8° | 74.3° |
| H8 | C8 | C9 | H9A | 100.6° | 45.6° |
| H8A | C8 | C9 | O10 | 98.9° | 45.5° |
| H8A | C8 | C9 | H9 | 141.1° | 165.6° |
| H8A | C8 | C9 | H9A | 19.7° | 74.5° |
| O10 | C9 | H9 | H9A | 118.7° | 120.0° |
| C9 | O10 | C11 | C12 | 165.0° | 134.3° |
| C9 | O10 | C11 | H11 | 75.0° | 14.2° |
| C9 | O10 | C11 | H11A | 46.0° | 105.7° |
| H9 | C9 | O10 | C11 | 14.4° | 91.2° |
| H9A | C9 | O10 | C11 | 135.8° | 28.8° |
| O10 | C11 | C12 | H11 | 120.0° | 120.1° |
| O10 | C11 | C12 | H11A | 119.0° | 119.9° |
| O10 | C11 | H11 | H11A | 119.1° | 119.9° |
| O10 | C11 | C12 | O13 | 25.9° | 81.4° |
| O10 | C11 | C12 | H12 | 94.1° | 158.6° |
| O10 | C11 | C12 | H12A | 145.8° | 38.6° |
| C12 | C11 | H11 | H11A | 119.1° | 120.0° |
| C11 | C12 | O13 | H12 | 120.0° | 120.0° |
| C11 | C12 | O13 | H12A | 119.9° | 119.9° |
| C11 | C12 | H12 | H12A | 119.9° | 120.0° |
| C11 | C12 | O13 | C14 | 153.5° | 168.0° |
| H11 | C11 | C12 | O13 | 145.9° | 38.7° |
| H11 | C11 | C12 | H12 | 25.9° | 81.3° |
| H11 | C11 | C12 | H12A | 94.2° | 158.6° |
| H11A | C11 | C12 | O13 | 93.1° | 158.6° |
| H11A | C11 | C12 | H12 | 146.9° | 38.7° |
| H11A | C11 | C12 | H12A | 26.8° | 81.4° |
| O13 | C12 | H12 | H12A | 119.8° | 120.1° |
| C12 | O13 | C14 | C15 | 132.8° | 111.5° |
| C12 | O13 | C14 | C23 | 49.3° | 68.5° |
| H12 | C12 | O13 | C14 | 86.5° | 48.0° |
| H12A | C12 | O13 | C14 | 33.6° | 72.1° |
| O13 | C14 | C15 | C23 | 178.0° | 180.0° |
| O13 | C14 | C15 | O16 | 2.4° | 0.2° |
| O13 | C14 | C15 | C26 | 178.9° | 179.9° |
| O13 | C14 | C23 | C24 | 178.3° | 180.0° |
| O13 | C14 | C23 | H23 | 1.7° | 0.1° |
| C14 | C15 | O16 | C26 | 178.7° | 179.9° |
| C14 | C15 | O16 | C17 | 105.6° | 120.1° |
| C15 | C14 | C23 | C24 | 0.4° | 0.0° |
| C15 | C14 | C23 | H23 | 179.6° | 179.9° |
| C14 | C15 | C26 | C25 | 0.6° | 0.1° |
| C14 | C15 | C26 | H26 | 179.4° | 180.0° |
| C23 | C14 | C15 | O16 | 179.6° | 179.8° |
| C23 | C14 | C15 | C26 | 0.9° | 0.1° |
| C14 | C23 | C24 | H23 | 180.0° | 180.0° |
| C14 | C23 | C24 | C25 | 0.5° | 0.0° |
| C14 | C23 | C24 | H24 | 179.5° | 179.9° |
| C15 | O16 | C17 | C18 | 87.6° | 167.3° |
| C15 | O16 | C17 | H17 | 32.4° | 72.7° |
| C15 | O16 | C17 | H17A | 153.3° | 47.2° |
| O16 | C15 | C26 | C25 | 179.2° | 179.8° |
| O16 | C15 | C26 | H26 | 0.8° | 0.2° |
| C26 | C15 | O16 | C17 | 73.0° | 60.0° |
| C15 | C26 | C25 | C24 | 0.4° | 0.0° |
| C15 | C26 | C25 | H26 | 180.0° | 179.9° |
| C15 | C26 | C25 | H25 | 179.6° | 179.9° |
| O16 | C17 | C18 | H17 | 120.0° | 120.0° |
| O16 | C17 | C18 | H17A | 119.1° | 120.0° |
| O16 | C17 | H17 | H17A | 119.1° | 120.0° |
| O16 | C17 | C18 | O19 | 99.6° | 86.8° |
| O16 | C17 | C18 | H18 | 20.4° | 153.2° |
| O16 | C17 | C18 | H18A | 140.6° | 33.2° |
| C18 | C17 | H17 | H17A | 119.1° | 120.0° |
| C17 | C18 | O19 | H18 | 120.0° | 120.0° |
| C17 | C18 | O19 | H18A | 119.8° | 120.0° |
| C17 | C18 | H18 | H18A | 119.8° | 120.0° |
| C17 | C18 | O19 | C20 | 108.7° | 155.1° |
| H17 | C17 | C18 | O19 | 140.4° | 33.2° |
| H17 | C17 | C18 | H18 | 99.6° | 86.9° |
| H17 | C17 | C18 | H18A | 20.6° | 153.2° |
| H17A | C17 | C18 | O19 | 19.5° | 153.2° |
| H17A | C17 | C18 | H18 | 139.5° | 33.1° |
| H17A | C17 | C18 | H18A | 100.3° | 86.8° |
| O19 | C18 | H18 | H18A | 119.8° | 120.0° |
| C18 | O19 | C20 | C21 | 125.9° | 162.8° |
| C18 | O19 | C20 | H20 | 5.9° | 42.8° |
| C18 | O19 | C20 | H20A | 114.6° | 77.2° |
| H18 | C18 | O19 | C20 | 11.3° | 84.9° |
| H18A | C18 | O19 | C20 | 131.5° | 35.1° |
| O19 | C20 | C21 | H20 | 120.0° | 120.0° |
| O19 | C20 | C21 | H20A | 119.4° | 120.0° |
| O19 | C20 | H20 | H20A | 119.4° | 120.0° |
| O19 | C20 | C21 | O22 | 178.9° | 64.0° |
| O19 | C20 | C21 | H21 | 58.9° | 56.0° |
| O19 | C20 | C21 | H21A | 61.2° | 176.0° |
| C21 | C20 | H20 | H20A | 119.4° | 120.0° |
| C20 | C21 | O22 | H21 | 120.0° | 120.0° |
| C20 | C21 | O22 | H21A | 119.9° | 119.9° |
| C20 | C21 | H21 | H21A | 119.9° | 119.9° |
| H20 | C20 | C21 | O22 | 61.1° | 176.0° |
| H20 | C20 | C21 | H21 | 178.9° | 64.0° |
| H20 | C20 | C21 | H21A | 58.8° | 56.0° |
| H20A | C20 | C21 | O22 | 59.4° | 56.0° |
| H20A | C20 | C21 | H21 | 60.6° | 176.0° |
| H20A | C20 | C21 | H21A | 179.4° | 64.0° |
| O22 | C21 | H21 | H21A | 119.9° | 120.1° |
| C23 | C24 | C25 | H24 | 180.0° | 179.9° |
| C23 | C24 | C25 | C26 | 0.9° | 0.0° |
| C23 | C24 | C25 | H25 | 179.1° | 179.9° |
| H23 | C23 | C24 | C25 | 179.5° | 180.0° |
| H23 | C23 | C24 | H24 | 0.5° | 0.0° |
| C24 | C25 | C26 | H25 | 180.0° | 179.9° |
| C24 | C25 | C26 | H26 | 179.6° | 180.0° |
| H24 | C24 | C25 | C26 | 179.1° | 179.9° |
| H24 | C24 | C25 | H25 | 0.9° | 0.2° |
| H25 | C25 | C26 | H26 | 0.4° | 0.1° |
| N27 | C28 | C30 | O29 | 179.7° | 180.0° |
| N27 | C28 | C30 | H30 | 145.3° | 0.0° |
| N27 | C28 | C30 | H30A | 94.8° | 120.0° |
| N27 | C28 | C30 | H30B | 25.3° | 119.9° |
| HN27 | N27 | C28 | C30 | 1.6° | 4.6° |
| HN27 | N27 | C28 | O29 | 178.1° | 175.4° |
| C28 | C30 | H30 | H30A | 120.0° | 120.0° |
| C28 | C30 | H30 | H30B | 120.0° | 119.9° |
| C28 | C30 | H30A | H30B | 120.0° | 120.1° |
| O29 | C28 | C30 | H30 | 34.5° | 180.0° |
| O29 | C28 | C30 | H30A | 85.5° | 60.0° |
| O29 | C28 | C30 | H30B | 154.5° | 60.1° |
| H30 | C30 | H30A | H30B | 120.0° | 119.9° |
