1VL
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C2 | C1 | doub | 1.38Å | 1.40Å | Aromatic |
| C2 | C3 | sing | 1.38Å | 1.39Å | Aromatic |
| C1 | C6 | sing | 1.38Å | 1.38Å | Aromatic |
| C3 | C4 | doub | 1.38Å | 1.39Å | Aromatic |
| C6 | C7 | sing | 1.51Å | 1.45Å | |
| C6 | C5 | doub | 1.39Å | 1.49Å | Aromatic |
| O11 | C7 | sing | 1.43Å | 1.44Å | |
| C4 | C5 | sing | 1.39Å | 1.39Å | Aromatic |
| C7 | C8 | sing | 1.51Å | 1.47Å | |
| C5 | N9 | sing | 1.40Å | 1.35Å | |
| C8 | N9 | sing | 1.34Å | 1.36Å | |
| C8 | O10 | doub | 1.21Å | 1.48Å | |
| N9 | C12 | sing | 1.46Å | 1.47Å | |
| C14 | N13 | sing | 1.47Å | 1.47Å | |
| C14 | C15 | sing | 1.53Å | 1.52Å | |
| C12 | N13 | sing | 1.47Å | 1.48Å | |
| N13 | C18 | sing | 1.47Å | 1.46Å | |
| C15 | N16 | sing | 1.47Å | 1.44Å | |
| N16 | C17 | sing | 1.47Å | 1.44Å | |
| C18 | C17 | sing | 1.53Å | 1.51Å | |
| C7 | H1 | sing | 1.09Å | 1.10Å | |
| O11 | H2 | sing | 0.97Å | 0.95Å | |
| C4 | H3 | sing | 1.08Å | 1.08Å | |
| C3 | H4 | sing | 1.08Å | 1.08Å | |
| C2 | H5 | sing | 1.08Å | 1.08Å | |
| C1 | H6 | sing | 1.08Å | 1.08Å | |
| C12 | H7 | sing | 1.09Å | 1.10Å | |
| C12 | H8 | sing | 1.09Å | 1.10Å | |
| C14 | H10 | sing | 1.09Å | 1.10Å | |
| C14 | H11 | sing | 1.09Å | 1.10Å | |
| C15 | H12 | sing | 1.09Å | 1.10Å | |
| C15 | H13 | sing | 1.09Å | 1.10Å | |
| C17 | H16 | sing | 1.09Å | 1.10Å | |
| C17 | H17 | sing | 1.09Å | 1.10Å | |
| C18 | H18 | sing | 1.09Å | 1.10Å | |
| C18 | H19 | sing | 1.09Å | 1.10Å | |
| N16 | C19 | sing | 1.47Å | 71.00Å | |
| C19 | C20 | sing | 1.51Å | 0.00Å | |
| C20 | C21 | sing | 1.38Å | 0.00Å | Aromatic |
| C21 | C22 | doub | 1.38Å | 0.00Å | Aromatic |
| C22 | C23 | sing | 1.39Å | 0.00Å | Aromatic |
| C23 | C24 | doub | 1.39Å | 0.00Å | Aromatic |
| C24 | C25 | sing | 1.39Å | 0.00Å | Aromatic |
| C25 | C20 | doub | 1.38Å | 0.00Å | Aromatic |
| C24 | O27 | sing | 1.37Å | 0.00Å | |
| C23 | O28 | sing | 1.36Å | 0.00Å | |
| O27 | C26 | sing | 1.44Å | 0.00Å | |
| O28 | C26 | sing | 1.44Å | 0.00Å | |
| C19 | H9 | sing | 1.09Å | 0.00Å | |
| C19 | H14 | sing | 1.09Å | 0.00Å | |
| C21 | H15 | sing | 1.08Å | 0.00Å | |
| C22 | H20 | sing | 1.08Å | 0.00Å | |
| C25 | H21 | sing | 1.08Å | 0.00Å | |
| C26 | H22 | sing | 1.09Å | 0.00Å | |
| C26 | H23 | sing | 1.09Å | 0.00Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C1 | C2 | C3 | 121.0° | 119.8° |
| C2 | C1 | C6 | 120.0° | 119.9° |
| C1 | C2 | H5 | 119.5° | 120.1° |
| C2 | C1 | H6 | 120.0° | 120.0° |
| C2 | C3 | C4 | 121.0° | 120.4° |
| C2 | C3 | H4 | 119.5° | 119.8° |
| C3 | C2 | H5 | 119.5° | 120.1° |
| C1 | C6 | C7 | 125.7° | 132.8° |
| C1 | C6 | C5 | 119.2° | 120.8° |
| C6 | C1 | H6 | 120.0° | 120.0° |
| C3 | C4 | C5 | 120.3° | 120.1° |
| C3 | C4 | H3 | 119.8° | 119.9° |
| C4 | C3 | H4 | 119.5° | 119.8° |
| C7 | C6 | C5 | 115.1° | 106.4° |
| C6 | C7 | O11 | 115.8° | 110.7° |
| C6 | C7 | C8 | 91.7° | 104.0° |
| C6 | C7 | H1 | 111.2° | 110.5° |
| C6 | C5 | C4 | 118.5° | 119.0° |
| C6 | C5 | N9 | 106.3° | 110.2° |
| O11 | C7 | C8 | 114.4° | 110.5° |
| O11 | C7 | H1 | 111.4° | 110.5° |
| C7 | O11 | H2 | 109.5° | 114.0° |
| C4 | C5 | N9 | 135.2° | 130.8° |
| C5 | C4 | H3 | 119.9° | 120.0° |
| C7 | C8 | N9 | 122.8° | 107.1° |
| C7 | C8 | O10 | 115.6° | 126.4° |
| C8 | C7 | H1 | 110.9° | 110.5° |
| C5 | N9 | C8 | 104.0° | 112.2° |
| C5 | N9 | C12 | 126.1° | 123.9° |
| N9 | C8 | O10 | 121.5° | 126.5° |
| C8 | N9 | C12 | 129.9° | 123.9° |
| N9 | C12 | N13 | 116.9° | 109.5° |
| N9 | C12 | H7 | 107.6° | 109.5° |
| N9 | C12 | H8 | 107.6° | 109.5° |
| N13 | C14 | C15 | 111.7° | 109.3° |
| C14 | N13 | C12 | 111.6° | 111.0° |
| C14 | N13 | C18 | 111.9° | 110.9° |
| N13 | C14 | H10 | 108.9° | 109.5° |
| N13 | C14 | H11 | 108.9° | 109.5° |
| C14 | C15 | N16 | 111.8° | 109.3° |
| C15 | C14 | H10 | 108.9° | 109.5° |
| C15 | C14 | H11 | 108.9° | 109.5° |
| C14 | C15 | H12 | 108.9° | 109.5° |
| C14 | C15 | H13 | 108.9° | 109.4° |
| C12 | N13 | C18 | 104.4° | 111.0° |
| N13 | C12 | H7 | 107.6° | 109.5° |
| N13 | C12 | H8 | 107.6° | 109.5° |
| N13 | C18 | C17 | 113.5° | 109.3° |
| N13 | C18 | H18 | 108.4° | 109.5° |
| N13 | C18 | H19 | 108.4° | 109.5° |
| C15 | N16 | C17 | 107.3° | 110.9° |
| N16 | C15 | H12 | 108.9° | 109.5° |
| N16 | C15 | H13 | 108.9° | 109.5° |
| C15 | N16 | C19 | 10.5° | 111.0° |
| N16 | C17 | C18 | 112.1° | 109.3° |
| N16 | C17 | H16 | 108.8° | 109.5° |
| N16 | C17 | H17 | 108.8° | 109.5° |
| C17 | N16 | C19 | 117.7° | 111.0° |
| C18 | C17 | H16 | 108.8° | 109.5° |
| C18 | C17 | H17 | 108.8° | 109.5° |
| C17 | C18 | H18 | 108.5° | 109.5° |
| C17 | C18 | H19 | 108.4° | 109.4° |
| H7 | C12 | H8 | 109.5° | 109.4° |
| H10 | C14 | H11 | 109.5° | 109.6° |
| H12 | C15 | H13 | 109.4° | 109.6° |
| H16 | C17 | H17 | 109.5° | 109.5° |
| H18 | C18 | H19 | 109.5° | 109.6° |
| N16 | C19 | C20 | 90.0° | 109.4° |
| N16 | C19 | H9 | 90.0° | 109.5° |
| N16 | C19 | H14 | 90.0° | 109.5° |
| C19 | C20 | C21 | 90.0° | 119.9° |
| C19 | C20 | C25 | 90.0° | 119.9° |
| C20 | C19 | H9 | 90.0° | 109.4° |
| C20 | C19 | H14 | 90.0° | 109.4° |
| C20 | C21 | C22 | 90.0° | 120.1° |
| C21 | C20 | C25 | 90.0° | 120.1° |
| C20 | C21 | H15 | 90.0° | 119.9° |
| C21 | C22 | C23 | 90.0° | 120.0° |
| C22 | C21 | H15 | 90.0° | 119.9° |
| C21 | C22 | H20 | 90.0° | 120.0° |
| C22 | C23 | C24 | 90.0° | 119.8° |
| C22 | C23 | O28 | 90.0° | 131.5° |
| C23 | C22 | H20 | 90.0° | 120.0° |
| C23 | C24 | C25 | 90.0° | 119.8° |
| C23 | C24 | O27 | 90.0° | 108.6° |
| C24 | C23 | O28 | 90.0° | 108.6° |
| C24 | C25 | C20 | 90.0° | 120.0° |
| C25 | C24 | O27 | 90.0° | 131.5° |
| C24 | C25 | H21 | 90.0° | 119.9° |
| C20 | C25 | H21 | 90.0° | 120.0° |
| C24 | O27 | C26 | 90.0° | 105.5° |
| C23 | O28 | C26 | 90.0° | 105.5° |
| O27 | C26 | O28 | 90.0° | 103.7° |
| O27 | C26 | H22 | 90.0° | 110.6° |
| O27 | C26 | H23 | 90.0° | 110.5° |
| O28 | C26 | H22 | 90.0° | 110.6° |
| O28 | C26 | H23 | 90.0° | 110.5° |
| H9 | C19 | H14 | 90.0° | 109.5° |
| H22 | C26 | H23 | 90.0° | 110.7° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C1 | C2 | C3 | H5 | 180.0° | 179.5° |
| C2 | C1 | C6 | H6 | 180.0° | 179.6° |
| C1 | C2 | C3 | C4 | 0.0° | 0.1° |
| C2 | C1 | C6 | C7 | 178.6° | 179.7° |
| C2 | C1 | C6 | C5 | 0.1° | 0.9° |
| C1 | C2 | C3 | H4 | 180.0° | 180.0° |
| C3 | C2 | C1 | C6 | 0.0° | 0.5° |
| C2 | C3 | C4 | H4 | 180.0° | 179.9° |
| C2 | C3 | C4 | C5 | 0.3° | 0.1° |
| C2 | C3 | C4 | H3 | 179.8° | 180.0° |
| C3 | C2 | C1 | H6 | 180.0° | 180.0° |
| C1 | C6 | C7 | C5 | 178.5° | 179.0° |
| C1 | C6 | C7 | O11 | 61.3° | 62.1° |
| C1 | C6 | C5 | C4 | 0.4° | 0.9° |
| C1 | C6 | C7 | C8 | 179.5° | 179.1° |
| C1 | C6 | C5 | N9 | 179.3° | 179.5° |
| C1 | C6 | C7 | H1 | 67.2° | 60.6° |
| C6 | C1 | C2 | H5 | 179.9° | 180.0° |
| C3 | C4 | C5 | C6 | 0.4° | 0.5° |
| C3 | C4 | C5 | H3 | 180.0° | 179.9° |
| C3 | C4 | C5 | N9 | 179.1° | 180.0° |
| C4 | C3 | C2 | H5 | 180.0° | 179.6° |
| C6 | C7 | O11 | C8 | 104.8° | 114.7° |
| C6 | C7 | O11 | H1 | 128.4° | 122.7° |
| C7 | C6 | C5 | C4 | 179.0° | 180.0° |
| C6 | C7 | C8 | H1 | 113.4° | 118.6° |
| C7 | C6 | C5 | N9 | 0.6° | 0.4° |
| C6 | C7 | C8 | N9 | 3.1° | 0.1° |
| C6 | C7 | C8 | O10 | 179.4° | 179.7° |
| C6 | C7 | O11 | H2 | 180.0° | 176.2° |
| C7 | C6 | C1 | H6 | 1.4° | 0.7° |
| C5 | C6 | C7 | O11 | 120.2° | 118.9° |
| C6 | C5 | C4 | N9 | 179.5° | 179.6° |
| C5 | C6 | C7 | C8 | 1.9° | 0.2° |
| C6 | C5 | N9 | C8 | 1.2° | 0.4° |
| C6 | C5 | N9 | C12 | 179.3° | 179.6° |
| C5 | C6 | C7 | H1 | 111.3° | 118.4° |
| C6 | C5 | C4 | H3 | 179.6° | 179.6° |
| C5 | C6 | C1 | H6 | 179.8° | 179.6° |
| O11 | C7 | C8 | H1 | 127.1° | 122.6° |
| O11 | C7 | C8 | N9 | 122.5° | 118.8° |
| O11 | C7 | C8 | O10 | 59.9° | 60.9° |
| C4 | C5 | N9 | C8 | 179.2° | 180.0° |
| C4 | C5 | N9 | C12 | 1.1° | 0.0° |
| C5 | C4 | C3 | H4 | 179.8° | 180.0° |
| C7 | C8 | N9 | C5 | 3.0° | 0.3° |
| C7 | C8 | N9 | O10 | 177.4° | 179.6° |
| C7 | C8 | N9 | C12 | 179.0° | 179.7° |
| C8 | C7 | O11 | H2 | 75.2° | 61.5° |
| C5 | N9 | C8 | C12 | 178.1° | 180.0° |
| C5 | N9 | C8 | O10 | 179.6° | 179.9° |
| C5 | N9 | C12 | N13 | 72.3° | 90.0° |
| N9 | C5 | C4 | H3 | 0.9° | 0.0° |
| C5 | N9 | C12 | H7 | 48.8° | 30.0° |
| C5 | N9 | C12 | H8 | 166.6° | 150.0° |
| C8 | N9 | C12 | N13 | 110.0° | 90.0° |
| N9 | C8 | C7 | H1 | 110.4° | 118.7° |
| C8 | N9 | C12 | H7 | 128.9° | 150.0° |
| C8 | N9 | C12 | H8 | 11.0° | 30.0° |
| O10 | C8 | N9 | C12 | 1.6° | 0.1° |
| O10 | C8 | C7 | H1 | 67.2° | 61.7° |
| N9 | C12 | N13 | C14 | 78.3° | 81.2° |
| N9 | C12 | N13 | H7 | 121.1° | 120.0° |
| N9 | C12 | N13 | H8 | 121.1° | 120.0° |
| N9 | C12 | N13 | C18 | 160.7° | 155.0° |
| N9 | C12 | H7 | H8 | 116.6° | 120.0° |
| N13 | C14 | C15 | H10 | 120.4° | 119.9° |
| N13 | C14 | C15 | H11 | 120.3° | 119.9° |
| C14 | N13 | C12 | C18 | 121.1° | 123.8° |
| N13 | C14 | C15 | N16 | 57.1° | 58.4° |
| C14 | N13 | C18 | C17 | 46.3° | 59.4° |
| C14 | N13 | C12 | H7 | 42.8° | 38.8° |
| C14 | N13 | C12 | H8 | 160.7° | 158.8° |
| N13 | C14 | H10 | H11 | 119.0° | 120.1° |
| N13 | C14 | C15 | H12 | 63.2° | 61.5° |
| N13 | C14 | C15 | H13 | 177.5° | 178.4° |
| C14 | N13 | C18 | H18 | 74.3° | 60.6° |
| C14 | N13 | C18 | H19 | 166.9° | 179.3° |
| C15 | C14 | N13 | C12 | 164.2° | 176.8° |
| C15 | C14 | N13 | C18 | 47.6° | 59.4° |
| C14 | C15 | N16 | H12 | 120.4° | 119.9° |
| C14 | C15 | N16 | H13 | 120.4° | 119.9° |
| C14 | C15 | N16 | C17 | 62.0° | 59.4° |
| C15 | C14 | H10 | H11 | 118.9° | 120.1° |
| C14 | C15 | H12 | H13 | 119.0° | 120.0° |
| C14 | C15 | N16 | C19 | 108.6° | 64.5° |
| C12 | N13 | C18 | C17 | 167.2° | 176.8° |
| N13 | C12 | H7 | H8 | 116.6° | 120.0° |
| C12 | N13 | C14 | H10 | 75.5° | 56.9° |
| C12 | N13 | C14 | H11 | 43.8° | 63.2° |
| C12 | N13 | C18 | H18 | 46.6° | 63.3° |
| C12 | N13 | C18 | H19 | 72.2° | 56.9° |
| N13 | C18 | C17 | N16 | 53.6° | 58.4° |
| N13 | C18 | C17 | H18 | 120.6° | 119.9° |
| N13 | C18 | C17 | H19 | 120.6° | 119.9° |
| C18 | N13 | C12 | H7 | 78.3° | 85.0° |
| C18 | N13 | C12 | H8 | 39.6° | 35.0° |
| C18 | N13 | C14 | H10 | 167.9° | 179.3° |
| C18 | N13 | C14 | H11 | 72.7° | 60.6° |
| N13 | C18 | C17 | H16 | 66.8° | 61.5° |
| N13 | C18 | C17 | H17 | 174.0° | 178.4° |
| N13 | C18 | H18 | H19 | 118.1° | 120.1° |
| C15 | N16 | C17 | C19 | 1.9° | 123.9° |
| C15 | N16 | C17 | C18 | 59.9° | 59.4° |
| N16 | C15 | C14 | H10 | 177.5° | 178.3° |
| N16 | C15 | C14 | H11 | 63.2° | 61.5° |
| N16 | C15 | H12 | H13 | 118.9° | 120.1° |
| C15 | N16 | C17 | H16 | 60.5° | 60.6° |
| C15 | N16 | C17 | H17 | 179.7° | 179.3° |
| C15 | N16 | C19 | C20 | 90.0° | 170.0° |
| C15 | N16 | C19 | H9 | 90.0° | 50.0° |
| C15 | N16 | C19 | H14 | 90.0° | 70.1° |
| N16 | C17 | C18 | H16 | 120.4° | 119.9° |
| N16 | C17 | C18 | H17 | 120.4° | 120.0° |
| C17 | N16 | C15 | H12 | 58.3° | 60.6° |
| C17 | N16 | C15 | H13 | 177.6° | 179.3° |
| N16 | C17 | H16 | H17 | 118.8° | 120.0° |
| N16 | C17 | C18 | H18 | 67.0° | 61.5° |
| N16 | C17 | C18 | H19 | 174.2° | 178.4° |
| C17 | N16 | C19 | C20 | 90.0° | 66.2° |
| C17 | N16 | C19 | H9 | 90.0° | 173.8° |
| C17 | N16 | C19 | H14 | 90.0° | 53.8° |
| C18 | C17 | H16 | H17 | 118.8° | 120.1° |
| C17 | C18 | H18 | H19 | 118.2° | 120.0° |
| C18 | C17 | N16 | C19 | 57.9° | 64.5° |
| H1 | C7 | O11 | H2 | 51.6° | 61.1° |
| H3 | C4 | C3 | H4 | 0.2° | 0.1° |
| H4 | C3 | C2 | H5 | 0.0° | 0.5° |
| H5 | C2 | C1 | H6 | 0.0° | 0.5° |
| H10 | C14 | C15 | H12 | 57.1° | 58.4° |
| H10 | C14 | C15 | H13 | 62.2° | 61.7° |
| H11 | C14 | C15 | H12 | 176.4° | 178.5° |
| H11 | C14 | C15 | H13 | 57.1° | 58.4° |
| H12 | C15 | N16 | C19 | 131.0° | 175.5° |
| H13 | C15 | N16 | C19 | 11.7° | 55.4° |
| H16 | C17 | C18 | H18 | 172.6° | 178.5° |
| H16 | C17 | C18 | H19 | 53.8° | 58.4° |
| H16 | C17 | N16 | C19 | 62.4° | 175.5° |
| H17 | C17 | C18 | H18 | 53.4° | 58.4° |
| H17 | C17 | C18 | H19 | 65.4° | 61.7° |
| H17 | C17 | N16 | C19 | 178.3° | 55.4° |
| N16 | C19 | C20 | H9 | 90.0° | 120.0° |
| N16 | C19 | C20 | H14 | 90.0° | 120.0° |
| N16 | C19 | C20 | C21 | 90.0° | 90.0° |
| N16 | C19 | C20 | C25 | 90.0° | 90.3° |
| N16 | C19 | H9 | H14 | 90.0° | 120.1° |
| C19 | C20 | C21 | C25 | 90.0° | 179.7° |
| C19 | C20 | C21 | C22 | 90.0° | 180.0° |
| C19 | C20 | C25 | C24 | 90.0° | 179.7° |
| C20 | C19 | H9 | H14 | 90.0° | 119.9° |
| C19 | C20 | C21 | H15 | 90.0° | 0.1° |
| C19 | C20 | C25 | H21 | 90.0° | 0.3° |
| C20 | C21 | C22 | H15 | 90.0° | 180.0° |
| C20 | C21 | C22 | C23 | 90.0° | 0.0° |
| C21 | C20 | C25 | C24 | 90.0° | 0.6° |
| C21 | C20 | C19 | H9 | 90.0° | 30.0° |
| C21 | C20 | C19 | H14 | 90.0° | 150.0° |
| C20 | C21 | C22 | H20 | 90.0° | 179.9° |
| C21 | C20 | C25 | H21 | 90.0° | 180.0° |
| C21 | C22 | C23 | H20 | 90.0° | 179.9° |
| C21 | C22 | C23 | C24 | 90.0° | 0.0° |
| C22 | C21 | C20 | C25 | 90.0° | 0.3° |
| C21 | C22 | C23 | O28 | 90.0° | 179.9° |
| C22 | C23 | C24 | O28 | 90.0° | 179.9° |
| C22 | C23 | C24 | C25 | 90.0° | 0.3° |
| C22 | C23 | C24 | O27 | 90.0° | 180.0° |
| C22 | C23 | O28 | C26 | 90.0° | 162.7° |
| C23 | C22 | C21 | H15 | 90.0° | 180.0° |
| C23 | C24 | C25 | O27 | 90.0° | 179.6° |
| C23 | C24 | C25 | C20 | 90.0° | 0.6° |
| C23 | C24 | O27 | C26 | 90.0° | 17.3° |
| C24 | C23 | O28 | C26 | 90.0° | 17.4° |
| C24 | C23 | C22 | H20 | 90.0° | 179.9° |
| C23 | C24 | C25 | H21 | 90.0° | 180.0° |
| C24 | C25 | C20 | H21 | 90.0° | 179.4° |
| C25 | C24 | C23 | O28 | 90.0° | 179.8° |
| C25 | C24 | O27 | C26 | 90.0° | 162.4° |
| C20 | C25 | C24 | O27 | 90.0° | 179.8° |
| C25 | C20 | C19 | H9 | 90.0° | 149.7° |
| C25 | C20 | C19 | H14 | 90.0° | 29.7° |
| C25 | C20 | C21 | H15 | 90.0° | 179.7° |
| O27 | C24 | C23 | O28 | 90.0° | 0.1° |
| C24 | O27 | C26 | O28 | 90.0° | 27.2° |
| O27 | C24 | C25 | H21 | 90.0° | 0.3° |
| C24 | O27 | C26 | H22 | 90.0° | 91.5° |
| C24 | O27 | C26 | H23 | 90.0° | 145.6° |
| C23 | O28 | C26 | O27 | 90.0° | 27.2° |
| O28 | C23 | C22 | H20 | 90.0° | 0.0° |
| C23 | O28 | C26 | H22 | 90.0° | 91.4° |
| C23 | O28 | C26 | H23 | 90.0° | 145.7° |
| O27 | C26 | O28 | H22 | 90.0° | 118.6° |
| O27 | C26 | O28 | H23 | 90.0° | 118.5° |
| O27 | C26 | H22 | H23 | 90.0° | 122.8° |
| O28 | C26 | H22 | H23 | 90.0° | 122.9° |
| H15 | C21 | C22 | H20 | 90.0° | 0.0° |
