5YV
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| N26 | C25 | doub | 1.32Å | 1.31Å | Aromatic |
| N26 | C27 | sing | 1.32Å | 1.31Å | Aromatic |
| C25 | C24 | sing | 1.38Å | 1.38Å | Aromatic |
| C27 | C28 | doub | 1.38Å | 1.37Å | Aromatic |
| C24 | C23 | doub | 1.39Å | 1.38Å | Aromatic |
| C28 | C23 | sing | 1.39Å | 1.38Å | Aromatic |
| C23 | C19 | sing | 1.51Å | 1.50Å | |
| C18 | C19 | sing | 1.53Å | 1.53Å | |
| C18 | C17 | sing | 1.53Å | 1.52Å | |
| C19 | C21 | sing | 1.53Å | 1.53Å | |
| C21 | C22 | sing | 1.53Å | 1.53Å | |
| C17 | C15 | sing | 1.53Å | 1.52Å | |
| C15 | C22 | sing | 1.53Å | 1.52Å | |
| C15 | C13 | sing | 1.51Å | 1.50Å | |
| C5 | C6 | doub | 1.38Å | 1.37Å | Aromatic |
| C5 | C4 | sing | 1.38Å | 1.37Å | Aromatic |
| C6 | C7 | sing | 1.38Å | 1.38Å | Aromatic |
| N12 | C13 | sing | 1.35Å | 1.34Å | |
| N12 | C9 | sing | 1.46Å | 1.45Å | |
| C13 | O14 | doub | 1.21Å | 1.21Å | |
| C4 | C3 | doub | 1.39Å | 1.38Å | Aromatic |
| C7 | C9 | sing | 1.51Å | 1.50Å | |
| C7 | C8 | doub | 1.38Å | 1.38Å | Aromatic |
| C9 | C11 | sing | 1.53Å | 1.52Å | |
| C3 | C8 | sing | 1.39Å | 1.38Å | Aromatic |
| C3 | O2 | sing | 1.36Å | 1.36Å | |
| O2 | C1 | sing | 1.43Å | 1.43Å | |
| C1 | H1 | sing | 1.09Å | 1.10Å | |
| C1 | H2 | sing | 1.09Å | 1.10Å | |
| C1 | H3 | sing | 1.09Å | 1.10Å | |
| C4 | H4 | sing | 1.08Å | 1.08Å | |
| C5 | H5 | sing | 1.08Å | 1.08Å | |
| C6 | H6 | sing | 1.08Å | 1.08Å | |
| C8 | H7 | sing | 1.08Å | 1.08Å | |
| C11 | H8 | sing | 1.09Å | 1.10Å | |
| C11 | H9 | sing | 1.09Å | 1.10Å | |
| C11 | H10 | sing | 1.09Å | 1.10Å | |
| C15 | H11 | sing | 1.09Å | 1.10Å | |
| C17 | H12 | sing | 1.09Å | 1.10Å | |
| C17 | H13 | sing | 1.09Å | 1.10Å | |
| C18 | H14 | sing | 1.09Å | 1.10Å | |
| C18 | H15 | sing | 1.09Å | 1.10Å | |
| C19 | H16 | sing | 1.09Å | 1.10Å | |
| C21 | H17 | sing | 1.09Å | 1.10Å | |
| C21 | H18 | sing | 1.09Å | 1.10Å | |
| C24 | H19 | sing | 1.08Å | 1.08Å | |
| C27 | H20 | sing | 1.08Å | 1.08Å | |
| C9 | H21 | sing | 1.09Å | 1.10Å | |
| N12 | H22 | sing | 0.97Å | 1.00Å | |
| C22 | H23 | sing | 1.09Å | 1.10Å | |
| C22 | H24 | sing | 1.09Å | 1.10Å | |
| C25 | H25 | sing | 1.08Å | 1.08Å | |
| C28 | H26 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C25 | N26 | C27 | 121.6° | 121.7° |
| N26 | C25 | C24 | 120.7° | 120.8° |
| N26 | C25 | H25 | 119.6° | 119.6° |
| N26 | C27 | C28 | 120.9° | 120.8° |
| N26 | C27 | H20 | 119.6° | 119.6° |
| C25 | C24 | C23 | 119.3° | 119.1° |
| C25 | C24 | H19 | 120.3° | 120.4° |
| C24 | C25 | H25 | 119.6° | 119.6° |
| C27 | C28 | C23 | 119.3° | 119.1° |
| C28 | C27 | H20 | 119.5° | 119.6° |
| C27 | C28 | H26 | 120.3° | 120.5° |
| C24 | C23 | C28 | 118.1° | 118.4° |
| C24 | C23 | C19 | 120.9° | 120.8° |
| C23 | C24 | H19 | 120.3° | 120.4° |
| C28 | C23 | C19 | 120.9° | 120.8° |
| C23 | C28 | H26 | 120.3° | 120.4° |
| C23 | C19 | C18 | 108.9° | 109.5° |
| C23 | C19 | C21 | 110.0° | 109.5° |
| C23 | C19 | H16 | 109.6° | 109.5° |
| C19 | C18 | C17 | 109.3° | 109.5° |
| C18 | C19 | C21 | 109.7° | 109.5° |
| C19 | C18 | H14 | 109.5° | 109.4° |
| C19 | C18 | H15 | 109.5° | 109.4° |
| C18 | C19 | H16 | 109.3° | 109.5° |
| C18 | C17 | C15 | 107.5° | 109.5° |
| C18 | C17 | H12 | 110.0° | 109.5° |
| C18 | C17 | H13 | 110.0° | 109.5° |
| C17 | C18 | H14 | 109.5° | 109.5° |
| C17 | C18 | H15 | 109.5° | 109.5° |
| C19 | C21 | C22 | 109.1° | 109.4° |
| C21 | C19 | H16 | 109.3° | 109.5° |
| C19 | C21 | H17 | 109.6° | 109.5° |
| C19 | C21 | H18 | 109.6° | 109.5° |
| C21 | C22 | C15 | 107.3° | 109.5° |
| C22 | C21 | H17 | 109.6° | 109.5° |
| C22 | C21 | H18 | 109.6° | 109.5° |
| C21 | C22 | H23 | 110.0° | 109.5° |
| C21 | C22 | H24 | 110.0° | 109.5° |
| C17 | C15 | C22 | 108.4° | 109.4° |
| C17 | C15 | C13 | 109.6° | 109.5° |
| C17 | C15 | H11 | 109.4° | 109.4° |
| C15 | C17 | H12 | 110.0° | 109.5° |
| C15 | C17 | H13 | 110.0° | 109.4° |
| C22 | C15 | C13 | 110.5° | 109.5° |
| C22 | C15 | H11 | 109.3° | 109.5° |
| C15 | C22 | H23 | 110.0° | 109.4° |
| C15 | C22 | H24 | 110.0° | 109.4° |
| C15 | C13 | N12 | 118.6° | 120.0° |
| C15 | C13 | O14 | 120.2° | 120.0° |
| C13 | C15 | H11 | 109.7° | 109.5° |
| C6 | C5 | C4 | 120.0° | 120.1° |
| C5 | C6 | C7 | 119.7° | 120.1° |
| C6 | C5 | H5 | 120.0° | 120.0° |
| C5 | C6 | H6 | 120.1° | 119.9° |
| C5 | C4 | C3 | 120.8° | 120.0° |
| C5 | C4 | H4 | 119.6° | 120.0° |
| C4 | C5 | H5 | 120.0° | 119.9° |
| C6 | C7 | C9 | 120.1° | 120.0° |
| C6 | C7 | C8 | 120.4° | 120.0° |
| C7 | C6 | H6 | 120.1° | 120.0° |
| C13 | N12 | C9 | 121.0° | 120.0° |
| N12 | C13 | O14 | 121.1° | 120.0° |
| C13 | N12 | H22 | 119.5° | 120.0° |
| N12 | C9 | C7 | 109.9° | 109.5° |
| N12 | C9 | C11 | 107.6° | 109.5° |
| N12 | C9 | H21 | 110.7° | 109.5° |
| C9 | N12 | H22 | 119.5° | 120.0° |
| C4 | C3 | C8 | 118.9° | 119.8° |
| C4 | C3 | O2 | 118.6° | 120.1° |
| C3 | C4 | H4 | 119.6° | 120.0° |
| C9 | C7 | C8 | 119.6° | 120.0° |
| C7 | C9 | C11 | 108.8° | 109.4° |
| C7 | C9 | H21 | 110.1° | 109.4° |
| C7 | C8 | C3 | 120.2° | 120.0° |
| C7 | C8 | H7 | 119.9° | 120.0° |
| C9 | C11 | H8 | 109.5° | 109.5° |
| C9 | C11 | H9 | 109.5° | 109.5° |
| C9 | C11 | H10 | 109.5° | 109.5° |
| C11 | C9 | H21 | 109.7° | 109.5° |
| C8 | C3 | O2 | 122.5° | 120.1° |
| C3 | C8 | H7 | 119.9° | 120.1° |
| C3 | O2 | C1 | 121.4° | 117.0° |
| O2 | C1 | H1 | 109.5° | 109.5° |
| O2 | C1 | H2 | 109.5° | 109.5° |
| O2 | C1 | H3 | 109.5° | 109.5° |
| H1 | C1 | H2 | 109.5° | 109.4° |
| H1 | C1 | H3 | 109.5° | 109.5° |
| H2 | C1 | H3 | 109.5° | 109.5° |
| H8 | C11 | H9 | 109.5° | 109.5° |
| H8 | C11 | H10 | 109.5° | 109.4° |
| H9 | C11 | H10 | 109.5° | 109.5° |
| H12 | C17 | H13 | 109.4° | 109.4° |
| H14 | C18 | H15 | 109.5° | 109.5° |
| H17 | C21 | H18 | 109.4° | 109.5° |
| H23 | C22 | H24 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| N26 | C25 | C24 | H25 | 180.0° | 179.9° |
| C25 | N26 | C27 | C28 | 0.0° | 0.3° |
| N26 | C25 | C24 | C23 | 0.3° | 0.0° |
| N26 | C25 | C24 | H19 | 179.7° | 180.0° |
| C25 | N26 | C27 | H20 | 179.9° | 179.8° |
| C27 | N26 | C25 | C24 | 0.2° | 0.0° |
| N26 | C27 | C28 | H20 | 180.0° | 179.4° |
| N26 | C27 | C28 | C23 | 0.0° | 0.6° |
| C27 | N26 | C25 | H25 | 179.8° | 180.0° |
| N26 | C27 | C28 | H26 | 180.0° | 180.0° |
| C25 | C24 | C23 | H19 | 180.0° | 179.9° |
| C25 | C24 | C23 | C28 | 0.2° | 0.2° |
| C25 | C24 | C23 | C19 | 179.9° | 180.0° |
| C27 | C28 | C23 | C24 | 0.1° | 0.6° |
| C27 | C28 | C23 | H26 | 180.0° | 179.4° |
| C27 | C28 | C23 | C19 | 179.9° | 179.7° |
| C24 | C23 | C28 | C19 | 179.9° | 179.8° |
| C24 | C23 | C19 | C18 | 69.7° | 120.0° |
| C24 | C23 | C19 | C21 | 50.6° | 120.0° |
| C24 | C23 | C19 | H16 | 170.8° | 0.0° |
| C23 | C24 | C25 | H25 | 179.7° | 180.0° |
| C24 | C23 | C28 | H26 | 179.9° | 180.0° |
| C28 | C23 | C19 | C18 | 110.2° | 60.3° |
| C28 | C23 | C19 | C21 | 129.5° | 59.8° |
| C28 | C23 | C19 | H16 | 9.3° | 179.7° |
| C28 | C23 | C24 | H19 | 179.8° | 179.7° |
| C23 | C28 | C27 | H20 | 180.0° | 180.0° |
| C23 | C19 | C18 | C21 | 120.5° | 120.0° |
| C23 | C19 | C18 | H16 | 119.7° | 120.0° |
| C23 | C19 | C18 | C17 | 179.6° | 180.0° |
| C23 | C19 | C21 | H16 | 120.4° | 120.0° |
| C23 | C19 | C21 | C22 | 179.1° | 180.0° |
| C23 | C19 | C18 | H14 | 60.4° | 60.0° |
| C23 | C19 | C18 | H15 | 59.7° | 60.0° |
| C23 | C19 | C21 | H17 | 59.2° | 60.0° |
| C23 | C19 | C21 | H18 | 60.9° | 60.0° |
| C19 | C23 | C24 | H19 | 0.1° | 0.1° |
| C19 | C23 | C28 | H26 | 0.1° | 0.3° |
| C19 | C18 | C17 | H14 | 120.0° | 120.0° |
| C19 | C18 | C17 | H15 | 120.0° | 120.0° |
| C18 | C19 | C21 | H16 | 119.8° | 120.0° |
| C18 | C19 | C21 | C22 | 59.3° | 59.9° |
| C19 | C18 | C17 | C15 | 61.6° | 60.0° |
| C19 | C18 | C17 | H12 | 58.1° | 180.0° |
| C19 | C18 | C17 | H13 | 178.7° | 60.0° |
| C19 | C18 | H14 | H15 | 120.1° | 119.9° |
| C18 | C19 | C21 | H17 | 60.6° | 60.0° |
| C18 | C19 | C21 | H18 | 179.3° | 180.0° |
| C17 | C18 | C19 | C21 | 59.1° | 60.0° |
| C18 | C17 | C15 | H12 | 119.7° | 120.1° |
| C18 | C17 | C15 | H13 | 119.7° | 120.0° |
| C18 | C17 | C15 | C22 | 65.3° | 59.9° |
| C18 | C17 | C15 | C13 | 174.1° | 180.0° |
| C18 | C17 | C15 | H11 | 53.9° | 60.0° |
| C18 | C17 | H12 | H13 | 120.9° | 120.0° |
| C17 | C18 | H14 | H15 | 120.1° | 120.0° |
| C17 | C18 | C19 | H16 | 60.7° | 60.0° |
| C19 | C21 | C22 | H17 | 119.9° | 120.0° |
| C19 | C21 | C22 | H18 | 120.0° | 120.0° |
| C19 | C21 | C22 | C15 | 61.9° | 60.0° |
| C21 | C19 | C18 | H14 | 179.1° | 60.1° |
| C21 | C19 | C18 | H15 | 60.8° | 180.0° |
| C19 | C21 | H17 | H18 | 120.2° | 120.0° |
| C19 | C21 | C22 | H23 | 178.4° | 60.0° |
| C19 | C21 | C22 | H24 | 57.7° | 180.0° |
| C21 | C22 | C15 | C17 | 65.5° | 60.0° |
| C21 | C22 | C15 | H23 | 119.7° | 120.1° |
| C21 | C22 | C15 | H24 | 119.7° | 120.0° |
| C21 | C22 | C15 | C13 | 174.5° | 180.0° |
| C21 | C22 | C15 | H11 | 53.7° | 60.0° |
| C22 | C21 | C19 | H16 | 60.5° | 60.0° |
| C22 | C21 | H17 | H18 | 120.2° | 120.0° |
| C21 | C22 | H23 | H24 | 121.0° | 120.0° |
| C17 | C15 | C22 | C13 | 120.1° | 120.0° |
| C17 | C15 | C22 | H11 | 119.1° | 119.9° |
| C17 | C15 | C13 | H11 | 120.0° | 120.0° |
| C17 | C15 | C13 | N12 | 125.8° | 60.0° |
| C17 | C15 | C13 | O14 | 53.7° | 120.0° |
| C15 | C17 | H12 | H13 | 120.9° | 119.9° |
| C15 | C17 | C18 | H14 | 178.5° | 60.0° |
| C15 | C17 | C18 | H15 | 58.4° | 180.0° |
| C17 | C15 | C22 | H23 | 174.9° | 60.1° |
| C17 | C15 | C22 | H24 | 54.2° | 180.0° |
| C22 | C15 | C13 | H11 | 120.6° | 120.0° |
| C22 | C15 | C13 | N12 | 114.8° | 180.0° |
| C22 | C15 | C13 | O14 | 65.7° | 0.0° |
| C22 | C15 | C17 | H12 | 54.4° | 180.0° |
| C22 | C15 | C17 | H13 | 175.0° | 60.1° |
| C15 | C22 | C21 | H17 | 58.0° | 60.0° |
| C15 | C22 | C21 | H18 | 178.1° | 180.0° |
| C15 | C22 | H23 | H24 | 121.0° | 119.9° |
| C15 | C13 | N12 | O14 | 179.5° | 180.0° |
| C15 | C13 | N12 | C9 | 179.9° | 180.0° |
| C13 | C15 | C17 | H12 | 66.2° | 59.9° |
| C13 | C15 | C17 | H13 | 54.4° | 60.0° |
| C15 | C13 | N12 | H22 | 0.1° | 0.0° |
| C13 | C15 | C22 | H23 | 54.8° | 60.0° |
| C13 | C15 | C22 | H24 | 65.9° | 60.0° |
| C6 | C5 | C4 | H5 | 180.0° | 179.9° |
| C5 | C6 | C7 | H6 | 180.0° | 179.9° |
| C6 | C5 | C4 | C3 | 0.2° | 0.0° |
| C5 | C6 | C7 | C9 | 179.8° | 180.0° |
| C5 | C6 | C7 | C8 | 0.2° | 0.1° |
| C6 | C5 | C4 | H4 | 179.8° | 180.0° |
| C4 | C5 | C6 | C7 | 0.0° | 0.0° |
| C5 | C4 | C3 | H4 | 180.0° | 180.0° |
| C5 | C4 | C3 | C8 | 0.2° | 0.0° |
| C5 | C4 | C3 | O2 | 179.9° | 179.7° |
| C4 | C5 | C6 | H6 | 180.0° | 179.9° |
| C6 | C7 | C9 | N12 | 21.9° | 40.0° |
| C6 | C7 | C9 | C8 | 179.6° | 179.9° |
| C6 | C7 | C9 | C11 | 95.6° | 80.0° |
| C6 | C7 | C8 | C3 | 0.2° | 0.1° |
| C7 | C6 | C5 | H5 | 180.0° | 179.9° |
| C6 | C7 | C8 | H7 | 179.8° | 179.7° |
| C6 | C7 | C9 | H21 | 144.1° | 160.0° |
| C13 | N12 | C9 | H22 | 180.0° | 180.0° |
| C13 | N12 | C9 | C7 | 95.2° | 155.0° |
| C13 | N12 | C9 | C11 | 146.5° | 85.0° |
| N12 | C13 | C15 | H11 | 5.8° | 60.0° |
| C13 | N12 | C9 | H21 | 26.6° | 35.0° |
| C9 | N12 | C13 | O14 | 0.6° | 0.0° |
| N12 | C9 | C7 | C11 | 117.6° | 120.0° |
| N12 | C9 | C7 | H21 | 122.1° | 120.0° |
| N12 | C9 | C7 | C8 | 158.5° | 140.0° |
| N12 | C9 | C11 | H21 | 120.5° | 120.1° |
| N12 | C9 | C11 | H8 | 180.0° | 60.0° |
| N12 | C9 | C11 | H9 | 60.0° | 60.1° |
| N12 | C9 | C11 | H10 | 60.0° | 180.0° |
| O14 | C13 | C15 | H11 | 173.7° | 120.0° |
| O14 | C13 | N12 | H22 | 179.4° | 179.9° |
| C4 | C3 | C8 | C7 | 0.0° | 0.0° |
| C4 | C3 | C8 | O2 | 179.9° | 179.8° |
| C4 | C3 | O2 | C1 | 176.5° | 0.2° |
| C3 | C4 | C5 | H5 | 179.8° | 180.0° |
| C4 | C3 | C8 | H7 | 180.0° | 179.7° |
| C7 | C9 | C11 | H21 | 120.5° | 120.0° |
| C9 | C7 | C8 | C3 | 179.8° | 180.0° |
| C9 | C7 | C6 | H6 | 0.2° | 0.1° |
| C9 | C7 | C8 | H7 | 0.2° | 0.2° |
| C7 | C9 | C11 | H8 | 61.0° | 60.0° |
| C7 | C9 | C11 | H9 | 59.0° | 180.0° |
| C7 | C9 | C11 | H10 | 179.0° | 60.0° |
| C7 | C9 | N12 | H22 | 84.8° | 25.0° |
| C8 | C7 | C9 | C11 | 83.9° | 100.1° |
| C7 | C8 | C3 | H7 | 180.0° | 179.8° |
| C7 | C8 | C3 | O2 | 179.9° | 179.8° |
| C8 | C7 | C6 | H6 | 179.8° | 180.0° |
| C8 | C7 | C9 | H21 | 36.4° | 19.9° |
| C9 | C11 | H8 | H9 | 120.0° | 120.0° |
| C9 | C11 | H8 | H10 | 120.0° | 120.0° |
| C9 | C11 | H9 | H10 | 120.0° | 120.0° |
| C11 | C9 | N12 | H22 | 33.5° | 94.9° |
| C8 | C3 | O2 | C1 | 3.5° | 180.0° |
| C8 | C3 | C4 | H4 | 179.8° | 180.0° |
| C3 | O2 | C1 | H1 | 180.0° | 179.9° |
| C3 | O2 | C1 | H2 | 60.0° | 60.0° |
| C3 | O2 | C1 | H3 | 60.0° | 60.0° |
| O2 | C3 | C4 | H4 | 0.1° | 0.3° |
| O2 | C3 | C8 | H7 | 0.1° | 0.0° |
| O2 | C1 | H1 | H2 | 120.0° | 120.0° |
| O2 | C1 | H1 | H3 | 120.0° | 120.0° |
| O2 | C1 | H2 | H3 | 120.0° | 120.0° |
| H1 | C1 | H2 | H3 | 120.0° | 120.0° |
| H4 | C4 | C5 | H5 | 0.2° | 0.0° |
| H5 | C5 | C6 | H6 | 0.0° | 0.0° |
| H8 | C11 | H9 | H10 | 120.0° | 120.0° |
| H8 | C11 | C9 | H21 | 59.5° | 179.9° |
| H9 | C11 | C9 | H21 | 179.5° | 60.0° |
| H10 | C11 | C9 | H21 | 60.5° | 60.0° |
| H11 | C15 | C17 | H12 | 173.6° | 60.0° |
| H11 | C15 | C17 | H13 | 65.8° | 179.9° |
| H11 | C15 | C22 | H23 | 66.0° | 180.0° |
| H11 | C15 | C22 | H24 | 173.4° | 60.0° |
| H12 | C17 | C18 | H14 | 61.8° | 60.0° |
| H12 | C17 | C18 | H15 | 178.1° | 60.0° |
| H13 | C17 | C18 | H14 | 58.8° | 180.0° |
| H13 | C17 | C18 | H15 | 61.3° | 60.0° |
| H14 | C18 | C19 | H16 | 59.3° | 180.0° |
| H15 | C18 | C19 | H16 | 179.4° | 60.0° |
| H16 | C19 | C21 | H17 | 179.6° | 180.0° |
| H16 | C19 | C21 | H18 | 59.5° | 60.0° |
| H17 | C21 | C22 | H23 | 61.7° | 180.0° |
| H17 | C21 | C22 | H24 | 177.7° | 60.0° |
| H18 | C21 | C22 | H23 | 58.4° | 60.0° |
| H18 | C21 | C22 | H24 | 62.2° | 60.0° |
| H19 | C24 | C25 | H25 | 0.3° | 0.1° |
| H20 | C27 | C28 | H26 | 0.0° | 0.6° |
| H21 | C9 | N12 | H22 | 153.4° | 145.0° |
