PRD_000790
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C1 | C2 | doub | 1.38Å | 1.38Å | Aromatic |
| C1 | C6 | sing | 1.38Å | 1.39Å | Aromatic |
| C2 | C3 | sing | 1.38Å | 1.39Å | Aromatic |
| C3 | C4 | doub | 1.38Å | 1.39Å | Aromatic |
| C4 | C5 | sing | 1.38Å | 1.38Å | Aromatic |
| C4 | C7 | sing | 1.51Å | 1.51Å | |
| C5 | C6 | doub | 1.38Å | 1.39Å | Aromatic |
| C7 | C8 | sing | 1.53Å | 1.53Å | |
| C8 | C9 | sing | 1.51Å | 1.51Å | |
| C8 | N10 | sing | 1.47Å | 1.45Å | |
| C9 | N11 | sing | 1.35Å | 1.32Å | |
| C9 | O12 | doub | 1.21Å | 1.23Å | |
| N11 | C13 | sing | 1.47Å | 1.45Å | |
| N11 | C14 | sing | 1.47Å | 1.47Å | |
| C13 | C15 | sing | 1.54Å | 1.53Å | |
| C13 | C17 | sing | 1.51Å | 1.50Å | |
| C14 | C16 | sing | 1.55Å | 1.52Å | |
| C15 | C16 | sing | 1.55Å | 1.52Å | |
| C17 | N18 | sing | 1.35Å | 1.34Å | |
| C17 | O28 | doub | 1.21Å | 1.22Å | |
| N18 | C19 | sing | 1.46Å | 1.46Å | |
| C19 | C20 | sing | 1.51Å | 1.51Å | |
| C20 | N21 | doub | 1.32Å | 1.35Å | Aromatic |
| C20 | C22 | sing | 1.38Å | 1.39Å | Aromatic |
| N21 | C25 | sing | 1.32Å | 1.34Å | Aromatic |
| C22 | C23 | doub | 1.39Å | 1.39Å | Aromatic |
| C23 | C24 | sing | 1.39Å | 1.39Å | Aromatic |
| C24 | C25 | doub | 1.38Å | 1.39Å | Aromatic |
| C1 | H1 | sing | 1.08Å | 1.08Å | |
| C2 | H2 | sing | 1.08Å | 1.08Å | |
| C3 | H3 | sing | 1.08Å | 1.08Å | |
| C5 | H5 | sing | 1.08Å | 1.08Å | |
| C6 | H6 | sing | 1.08Å | 1.08Å | |
| C7 | H7 | sing | 1.09Å | 1.10Å | |
| C7 | H7A | sing | 1.09Å | 1.10Å | |
| C8 | H8 | sing | 1.09Å | 1.10Å | |
| N10 | HN10 | sing | 1.01Å | 1.00Å | |
| N10 | HN1A | sing | 1.01Å | 1.00Å | |
| C13 | H13 | sing | 1.09Å | 1.10Å | |
| C14 | H14 | sing | 1.09Å | 1.10Å | |
| C14 | H14A | sing | 1.09Å | 1.10Å | |
| C15 | H15 | sing | 1.09Å | 1.10Å | |
| C15 | H15A | sing | 1.09Å | 1.10Å | |
| C16 | H16 | sing | 1.09Å | 1.10Å | |
| C16 | H16A | sing | 1.09Å | 1.10Å | |
| N18 | HN18 | sing | 0.97Å | 1.00Å | |
| C19 | H19 | sing | 1.09Å | 1.10Å | |
| C19 | H19A | sing | 1.09Å | 1.10Å | |
| C22 | H22 | sing | 1.08Å | 1.08Å | |
| C23 | H23 | sing | 1.08Å | 1.08Å | |
| C24 | H24 | sing | 1.08Å | 1.08Å | |
| C25 | H25 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C2 | C1 | C6 | 119.3° | 120.0° |
| C1 | C2 | C3 | 120.5° | 120.0° |
| C2 | C1 | H1 | 120.4° | 120.0° |
| C1 | C2 | H2 | 119.7° | 120.0° |
| C1 | C6 | C5 | 120.2° | 120.0° |
| C6 | C1 | H1 | 120.3° | 120.0° |
| C1 | C6 | H6 | 119.9° | 120.0° |
| C2 | C3 | C4 | 119.9° | 120.0° |
| C3 | C2 | H2 | 119.7° | 120.0° |
| C2 | C3 | H3 | 120.0° | 120.0° |
| C3 | C4 | C5 | 119.5° | 120.0° |
| C3 | C4 | C7 | 121.4° | 120.0° |
| C4 | C3 | H3 | 120.0° | 120.0° |
| C5 | C4 | C7 | 119.1° | 120.0° |
| C4 | C5 | C6 | 120.6° | 120.0° |
| C4 | C5 | H5 | 119.7° | 120.0° |
| C4 | C7 | C8 | 111.1° | 109.4° |
| C4 | C7 | H7 | 108.9° | 109.5° |
| C4 | C7 | H7A | 109.0° | 109.5° |
| C6 | C5 | H5 | 119.7° | 120.0° |
| C5 | C6 | H6 | 119.9° | 120.0° |
| C7 | C8 | C9 | 111.0° | 109.4° |
| C7 | C8 | N10 | 107.8° | 109.5° |
| C8 | C7 | H7 | 108.9° | 109.4° |
| C8 | C7 | H7A | 108.9° | 109.5° |
| C7 | C8 | H8 | 109.1° | 109.5° |
| C9 | C8 | N10 | 108.0° | 109.4° |
| C8 | C9 | N11 | 118.0° | 120.0° |
| C8 | C9 | O12 | 120.1° | 120.1° |
| C9 | C8 | H8 | 108.9° | 109.4° |
| N10 | C8 | H8 | 112.0° | 109.5° |
| C8 | N10 | HN10 | 109.5° | 110.9° |
| C8 | N10 | HN1A | 109.5° | 111.0° |
| N11 | C9 | O12 | 121.9° | 119.9° |
| C9 | N11 | C13 | 118.5° | 125.7° |
| C9 | N11 | C14 | 128.3° | 125.7° |
| C13 | N11 | C14 | 113.2° | 108.7° |
| N11 | C13 | C15 | 105.3° | 107.3° |
| N11 | C13 | C17 | 111.2° | 109.9° |
| N11 | C13 | H13 | 111.2° | 109.9° |
| N11 | C14 | C16 | 104.1° | 104.9° |
| N11 | C14 | H14 | 111.3° | 110.4° |
| N11 | C14 | H14A | 111.3° | 110.3° |
| C15 | C13 | C17 | 109.7° | 109.9° |
| C13 | C15 | C16 | 106.2° | 102.9° |
| C15 | C13 | H13 | 112.7° | 109.8° |
| C13 | C15 | H15 | 110.5° | 110.7° |
| C13 | C15 | H15A | 110.5° | 110.7° |
| C13 | C17 | N18 | 118.6° | 120.0° |
| C13 | C17 | O28 | 119.6° | 120.0° |
| C17 | C13 | H13 | 106.9° | 110.0° |
| C14 | C16 | C15 | 106.5° | 101.5° |
| C16 | C14 | H14 | 111.3° | 110.4° |
| C16 | C14 | H14A | 111.3° | 110.3° |
| C14 | C16 | H16 | 110.5° | 111.0° |
| C14 | C16 | H16A | 110.5° | 111.1° |
| C16 | C15 | H15 | 110.6° | 110.8° |
| C16 | C15 | H15A | 110.6° | 110.6° |
| C15 | C16 | H16 | 110.5° | 110.9° |
| C15 | C16 | H16A | 110.5° | 111.1° |
| N18 | C17 | O28 | 121.9° | 119.9° |
| C17 | N18 | C19 | 124.9° | 120.0° |
| C17 | N18 | HN18 | 117.6° | 120.0° |
| N18 | C19 | C20 | 113.0° | 109.5° |
| C19 | N18 | HN18 | 117.5° | 120.0° |
| N18 | C19 | H19 | 108.3° | 109.5° |
| N18 | C19 | H19A | 108.3° | 109.5° |
| C19 | C20 | N21 | 119.3° | 119.6° |
| C19 | C20 | C22 | 120.9° | 119.6° |
| C20 | C19 | H19 | 108.3° | 109.4° |
| C20 | C19 | H19A | 108.3° | 109.5° |
| N21 | C20 | C22 | 119.8° | 120.8° |
| C20 | N21 | C25 | 121.7° | 121.7° |
| C20 | C22 | C23 | 119.5° | 119.1° |
| C20 | C22 | H22 | 120.2° | 120.5° |
| N21 | C25 | C24 | 120.5° | 120.8° |
| N21 | C25 | H25 | 119.7° | 119.6° |
| C22 | C23 | C24 | 119.3° | 118.5° |
| C23 | C22 | H22 | 120.2° | 120.4° |
| C22 | C23 | H23 | 120.4° | 120.8° |
| C23 | C24 | C25 | 119.3° | 119.2° |
| C24 | C23 | H23 | 120.4° | 120.8° |
| C23 | C24 | H24 | 120.3° | 120.4° |
| C25 | C24 | H24 | 120.4° | 120.4° |
| C24 | C25 | H25 | 119.8° | 119.6° |
| H7 | C7 | H7A | 110.0° | 109.5° |
| HN10 | N10 | HN1A | 109.5° | 111.0° |
| H14 | C14 | H14A | 107.6° | 110.4° |
| H15 | C15 | H15A | 108.4° | 110.8° |
| H16 | C16 | H16A | 108.4° | 110.9° |
| H19 | C19 | H19A | 110.6° | 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 | C3 | H2 | 180.0° | 180.0° |
| C1 | C2 | C3 | C4 | 0.1° | 0.0° |
| C2 | C1 | C6 | C5 | 0.4° | 0.0° |
| C1 | C2 | C3 | H3 | 179.9° | 180.0° |
| C2 | C1 | C6 | H6 | 179.6° | 180.0° |
| C6 | C1 | C2 | C3 | 0.1° | 0.0° |
| C1 | C6 | C5 | C4 | 0.6° | 0.1° |
| C1 | C6 | C5 | H6 | 180.0° | 179.9° |
| C6 | C1 | C2 | H2 | 179.9° | 180.0° |
| C1 | C6 | C5 | H5 | 179.4° | 180.0° |
| C2 | C3 | C4 | H3 | 180.0° | 180.0° |
| C2 | C3 | C4 | C5 | 0.0° | 0.0° |
| C2 | C3 | C4 | C7 | 179.5° | 180.0° |
| C3 | C2 | C1 | H1 | 179.9° | 179.7° |
| C3 | C4 | C5 | C7 | 179.5° | 180.0° |
| C3 | C4 | C5 | C6 | 0.4° | 0.1° |
| C3 | C4 | C7 | C8 | 63.2° | 90.0° |
| C4 | C3 | C2 | H2 | 179.9° | 180.0° |
| C3 | C4 | C5 | H5 | 179.6° | 180.0° |
| C3 | C4 | C7 | H7 | 56.8° | 150.1° |
| C3 | C4 | C7 | H7A | 176.8° | 30.0° |
| C4 | C5 | C6 | H5 | 180.0° | 179.9° |
| C5 | C4 | C7 | C8 | 116.3° | 90.0° |
| C5 | C4 | C3 | H3 | 180.0° | 180.0° |
| C4 | C5 | C6 | H6 | 179.4° | 180.0° |
| C5 | C4 | C7 | H7 | 123.7° | 29.9° |
| C5 | C4 | C7 | H7A | 3.7° | 150.0° |
| C7 | C4 | C5 | C6 | 179.1° | 179.9° |
| C4 | C7 | C8 | H7 | 120.0° | 119.9° |
| C4 | C7 | C8 | H7A | 120.0° | 120.0° |
| C4 | C7 | C8 | C9 | 67.9° | 175.0° |
| C4 | C7 | C8 | N10 | 173.9° | 65.0° |
| C7 | C4 | C3 | H3 | 0.5° | 0.0° |
| C7 | C4 | C5 | H5 | 0.9° | 0.0° |
| C4 | C7 | H7 | H7A | 119.4° | 120.0° |
| C4 | C7 | C8 | H8 | 52.1° | 55.1° |
| C5 | C6 | C1 | H1 | 179.6° | 179.7° |
| C7 | C8 | C9 | N10 | 118.0° | 120.0° |
| C7 | C8 | C9 | H8 | 120.1° | 120.0° |
| C7 | C8 | N10 | H8 | 120.0° | 120.1° |
| C7 | C8 | C9 | N11 | 108.9° | 80.0° |
| C7 | C8 | C9 | O12 | 71.0° | 100.0° |
| C8 | C7 | H7 | H7A | 119.3° | 120.0° |
| C7 | C8 | N10 | HN10 | 180.0° | 64.0° |
| C7 | C8 | N10 | HN1A | 60.0° | 59.9° |
| C9 | C8 | N10 | H8 | 119.9° | 120.0° |
| C8 | C9 | N11 | O12 | 179.9° | 180.0° |
| C8 | C9 | N11 | C13 | 179.9° | 180.0° |
| C8 | C9 | N11 | C14 | 0.0° | 0.4° |
| C9 | C8 | C7 | H7 | 172.1° | 65.0° |
| C9 | C8 | C7 | H7A | 52.1° | 55.0° |
| C9 | C8 | N10 | HN10 | 59.9° | 176.0° |
| C9 | C8 | N10 | HN1A | 180.0° | 60.0° |
| N10 | C8 | C9 | N11 | 133.1° | 160.0° |
| N10 | C8 | C9 | O12 | 47.0° | 20.0° |
| N10 | C8 | C7 | H7 | 53.9° | 54.9° |
| N10 | C8 | C7 | H7A | 66.0° | 175.0° |
| C8 | N10 | HN10 | HN1A | 120.0° | 124.0° |
| C9 | N11 | C13 | C14 | 180.0° | 179.7° |
| C9 | N11 | C13 | C15 | 178.8° | 179.0° |
| C9 | N11 | C13 | C17 | 60.1° | 59.6° |
| C9 | N11 | C14 | C16 | 167.9° | 155.9° |
| N11 | C9 | C8 | H8 | 11.2° | 40.0° |
| C9 | N11 | C13 | H13 | 58.9° | 61.6° |
| C9 | N11 | C14 | H14 | 47.9° | 85.2° |
| C9 | N11 | C14 | H14A | 72.1° | 37.1° |
| O12 | C9 | N11 | C13 | 0.2° | 0.0° |
| O12 | C9 | N11 | C14 | 179.9° | 179.6° |
| O12 | C9 | C8 | H8 | 168.8° | 140.0° |
| N11 | C13 | C15 | C17 | 119.7° | 119.5° |
| N11 | C13 | C15 | H13 | 121.3° | 119.4° |
| N11 | C13 | C17 | H13 | 121.5° | 121.1° |
| C13 | N11 | C14 | C16 | 12.1° | 24.4° |
| N11 | C13 | C15 | C16 | 14.2° | 22.1° |
| N11 | C13 | C17 | N18 | 128.3° | 180.0° |
| N11 | C13 | C17 | O28 | 50.7° | 0.1° |
| C13 | N11 | C14 | H14 | 132.1° | 94.5° |
| C13 | N11 | C14 | H14A | 107.9° | 143.2° |
| N11 | C13 | C15 | H15 | 105.8° | 140.5° |
| N11 | C13 | C15 | H15A | 134.2° | 96.2° |
| C14 | N11 | C13 | C15 | 1.2° | 1.3° |
| C14 | N11 | C13 | C17 | 119.9° | 120.7° |
| N11 | C14 | C16 | H14 | 120.0° | 118.9° |
| N11 | C14 | C16 | H14A | 120.0° | 118.8° |
| N11 | C14 | C16 | C15 | 20.6° | 37.2° |
| C14 | N11 | C13 | H13 | 121.1° | 118.1° |
| N11 | C14 | H14 | H14A | 122.2° | 122.2° |
| N11 | C14 | C16 | H16 | 99.5° | 155.1° |
| N11 | C14 | C16 | H16A | 140.6° | 81.0° |
| C15 | C13 | C17 | H13 | 122.5° | 121.0° |
| C13 | C15 | C16 | C14 | 21.8° | 35.5° |
| C13 | C15 | C16 | H15 | 120.0° | 118.4° |
| C13 | C15 | C16 | H15A | 120.0° | 118.3° |
| C15 | C13 | C17 | N18 | 115.7° | 62.1° |
| C15 | C13 | C17 | O28 | 65.3° | 117.8° |
| C13 | C15 | H15 | H15A | 121.3° | 123.3° |
| C13 | C15 | C16 | H16 | 98.2° | 153.5° |
| C13 | C15 | C16 | H16A | 141.8° | 82.6° |
| C17 | C13 | C15 | C16 | 134.0° | 97.4° |
| C13 | C17 | N18 | O28 | 179.1° | 179.9° |
| C13 | C17 | N18 | C19 | 179.5° | 180.0° |
| C17 | C13 | C15 | H15 | 13.9° | 21.1° |
| C17 | C13 | C15 | H15A | 106.0° | 144.4° |
| C13 | C17 | N18 | HN18 | 0.5° | 0.1° |
| C14 | C16 | C15 | H16 | 120.0° | 118.0° |
| C14 | C16 | C15 | H16A | 120.0° | 118.1° |
| C16 | C14 | H14 | H14A | 122.2° | 122.3° |
| C14 | C16 | C15 | H15 | 98.2° | 153.9° |
| C14 | C16 | C15 | H15A | 141.7° | 82.8° |
| C14 | C16 | H16 | H16A | 121.2° | 124.0° |
| C16 | C15 | C13 | H13 | 107.1° | 141.5° |
| C15 | C16 | C14 | H14 | 140.6° | 81.7° |
| C15 | C16 | C14 | H14A | 99.4° | 156.0° |
| C16 | C15 | H15 | H15A | 121.4° | 123.2° |
| C15 | C16 | H16 | H16A | 121.2° | 124.0° |
| C17 | N18 | C19 | HN18 | 180.0° | 179.9° |
| C17 | N18 | C19 | C20 | 124.2° | 180.0° |
| N18 | C17 | C13 | H13 | 6.8° | 58.9° |
| C17 | N18 | C19 | H19 | 115.8° | 60.0° |
| C17 | N18 | C19 | H19A | 4.2° | 59.9° |
| O28 | C17 | N18 | C19 | 1.4° | 0.1° |
| O28 | C17 | C13 | H13 | 172.3° | 121.2° |
| O28 | C17 | N18 | HN18 | 178.6° | 180.0° |
| N18 | C19 | C20 | H19 | 120.0° | 120.0° |
| N18 | C19 | C20 | H19A | 120.0° | 120.0° |
| N18 | C19 | C20 | N21 | 111.6° | 85.0° |
| N18 | C19 | C20 | C22 | 69.0° | 94.7° |
| N18 | C19 | H19 | H19A | 118.5° | 120.0° |
| C19 | C20 | N21 | C22 | 179.4° | 179.7° |
| C19 | C20 | N21 | C25 | 180.0° | 180.0° |
| C19 | C20 | C22 | C23 | 180.0° | 180.0° |
| C20 | C19 | N18 | HN18 | 55.8° | 0.1° |
| C20 | C19 | H19 | H19A | 118.5° | 120.0° |
| C19 | C20 | C22 | H22 | 0.0° | 0.0° |
| N21 | C20 | C22 | C23 | 0.6° | 0.3° |
| C20 | N21 | C25 | C24 | 0.3° | 0.0° |
| N21 | C20 | C19 | H19 | 128.4° | 155.0° |
| N21 | C20 | C19 | H19A | 8.4° | 35.0° |
| N21 | C20 | C22 | H22 | 179.4° | 179.7° |
| C20 | N21 | C25 | H25 | 179.7° | 180.0° |
| C22 | C20 | N21 | C25 | 0.6° | 0.3° |
| C20 | C22 | C23 | H22 | 180.0° | 180.0° |
| C20 | C22 | C23 | C24 | 0.4° | 0.0° |
| C22 | C20 | C19 | H19 | 51.0° | 25.3° |
| C22 | C20 | C19 | H19A | 171.0° | 145.3° |
| C20 | C22 | C23 | H23 | 179.6° | 180.0° |
| N21 | C25 | C24 | C23 | 0.1° | 0.2° |
| N21 | C25 | C24 | H25 | 180.0° | 180.0° |
| N21 | C25 | C24 | H24 | 179.9° | 180.0° |
| C22 | C23 | C24 | H23 | 180.0° | 179.9° |
| C22 | C23 | C24 | C25 | 0.1° | 0.2° |
| C22 | C23 | C24 | H24 | 179.9° | 180.0° |
| C23 | C24 | C25 | H24 | 180.0° | 179.8° |
| C24 | C23 | C22 | H22 | 179.6° | 180.0° |
| C23 | C24 | C25 | H25 | 179.9° | 179.8° |
| C25 | C24 | C23 | H23 | 179.8° | 179.7° |
| H1 | C1 | C2 | H2 | 0.1° | 0.3° |
| H1 | C1 | C6 | H6 | 0.4° | 0.2° |
| H2 | C2 | C3 | H3 | 0.1° | 0.0° |
| H5 | C5 | C6 | H6 | 0.6° | 0.0° |
| H7 | C7 | C8 | H8 | 67.9° | 175.0° |
| H7A | C7 | C8 | H8 | 172.1° | 64.9° |
| H8 | C8 | N10 | HN10 | 60.0° | 56.1° |
| H8 | C8 | N10 | HN1A | 60.0° | 180.0° |
| H13 | C13 | C15 | H15 | 132.9° | 100.0° |
| H13 | C13 | C15 | H15A | 12.9° | 23.3° |
| H14 | C14 | C16 | H16 | 20.5° | 36.2° |
| H14 | C14 | C16 | H16A | 99.4° | 160.1° |
| H14A | C14 | C16 | H16 | 140.5° | 86.1° |
| H14A | C14 | C16 | H16A | 20.6° | 37.8° |
| H15 | C15 | C16 | H16 | 141.8° | 88.1° |
| H15 | C15 | C16 | H16A | 21.8° | 35.7° |
| H15A | C15 | C16 | H16 | 21.7° | 35.2° |
| H15A | C15 | C16 | H16A | 98.3° | 159.1° |
| HN18 | N18 | C19 | H19 | 64.2° | 120.0° |
| HN18 | N18 | C19 | H19A | 175.8° | 120.0° |
| H22 | C22 | C23 | H23 | 0.4° | 0.0° |
| H23 | C23 | C24 | H24 | 0.2° | 0.1° |
| H24 | C24 | C25 | H25 | 0.1° | 0.0° |
