I5K
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C5 | C6 | sing | 1.54Å | 1.54Å | |
| C5 | C4 | sing | 1.52Å | 1.53Å | |
| C6 | C7 | sing | 1.53Å | 1.53Å | |
| C4 | C3 | sing | 1.51Å | 1.51Å | |
| C7 | C8 | sing | 1.51Å | 1.51Å | |
| C3 | O | doub | 1.21Å | 1.23Å | |
| C3 | C2 | sing | 1.46Å | 1.48Å | |
| C15 | C14 | doub | 1.38Å | 1.38Å | Aromatic |
| C15 | C10 | sing | 1.40Å | 1.39Å | Aromatic |
| C8 | C2 | sing | 1.47Å | 1.44Å | Aromatic |
| C8 | C9 | doub | 1.35Å | 1.39Å | Aromatic |
| C14 | C13 | sing | 1.38Å | 1.39Å | Aromatic |
| C2 | C | doub | 1.37Å | 1.39Å | Aromatic |
| C9 | C10 | sing | 1.48Å | 1.47Å | |
| C9 | N | sing | 1.38Å | 1.38Å | Aromatic |
| C10 | C11 | doub | 1.39Å | 1.39Å | Aromatic |
| C | N | sing | 1.35Å | 1.35Å | Aromatic |
| C | C1 | sing | 1.51Å | 1.50Å | |
| C13 | C12 | doub | 1.39Å | 1.40Å | Aromatic |
| C11 | C12 | sing | 1.39Å | 1.39Å | Aromatic |
| C12 | N1 | sing | 1.40Å | 1.37Å | |
| C15 | H1 | sing | 1.08Å | 1.08Å | |
| C13 | H2 | sing | 1.08Å | 1.08Å | |
| N | H3 | sing | 0.97Å | 1.00Å | |
| C1 | H4 | sing | 1.09Å | 1.10Å | |
| C1 | H5 | sing | 1.09Å | 1.10Å | |
| C1 | H6 | sing | 1.09Å | 1.10Å | |
| C11 | H7 | sing | 1.08Å | 1.08Å | |
| C14 | H8 | sing | 1.08Å | 1.08Å | |
| C4 | H9 | sing | 1.09Å | 1.10Å | |
| C4 | H10 | sing | 1.09Å | 1.10Å | |
| C5 | H11 | sing | 1.09Å | 1.10Å | |
| C5 | H12 | sing | 1.09Å | 1.10Å | |
| C6 | H13 | sing | 1.09Å | 1.10Å | |
| C6 | H14 | sing | 1.09Å | 1.10Å | |
| C7 | H15 | sing | 1.09Å | 1.10Å | |
| C7 | H16 | sing | 1.09Å | 1.10Å | |
| N1 | H17 | sing | 0.97Å | 1.00Å | |
| N1 | H18 | sing | 0.97Å | 1.00Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C6 | C5 | C4 | 116.1° | 109.9° |
| C5 | C6 | C7 | 115.6° | 111.6° |
| C6 | C5 | H11 | 107.8° | 109.4° |
| C6 | C5 | H12 | 107.8° | 109.4° |
| C5 | C6 | H13 | 107.9° | 109.1° |
| C5 | C6 | H14 | 107.9° | 109.1° |
| C5 | C4 | C3 | 112.1° | 110.3° |
| C5 | C4 | H9 | 108.8° | 109.4° |
| C5 | C4 | H10 | 108.8° | 109.2° |
| C4 | C5 | H11 | 107.8° | 109.4° |
| C4 | C5 | H12 | 107.8° | 109.4° |
| C6 | C7 | C8 | 114.7° | 108.7° |
| C7 | C6 | H13 | 107.9° | 109.0° |
| C7 | C6 | H14 | 107.9° | 109.1° |
| C6 | C7 | H15 | 108.2° | 109.6° |
| C6 | C7 | H16 | 108.2° | 109.6° |
| C4 | C3 | O | 120.6° | 121.6° |
| C4 | C3 | C2 | 118.0° | 116.9° |
| C3 | C4 | H9 | 108.8° | 109.4° |
| C3 | C4 | H10 | 108.8° | 109.3° |
| C7 | C8 | C2 | 127.6° | 125.0° |
| C7 | C8 | C9 | 125.7° | 129.1° |
| C8 | C7 | H15 | 108.1° | 109.6° |
| C8 | C7 | H16 | 108.2° | 109.6° |
| O | C3 | C2 | 121.4° | 121.5° |
| C3 | C2 | C8 | 125.8° | 121.5° |
| C3 | C2 | C | 126.9° | 131.8° |
| C14 | C15 | C10 | 120.2° | 120.0° |
| C15 | C14 | C13 | 120.3° | 120.2° |
| C14 | C15 | H1 | 119.9° | 120.0° |
| C15 | C14 | H8 | 119.9° | 119.9° |
| C15 | C10 | C9 | 120.7° | 120.1° |
| C15 | C10 | C11 | 119.5° | 119.8° |
| C10 | C15 | H1 | 119.9° | 120.0° |
| C2 | C8 | C9 | 106.7° | 105.9° |
| C8 | C2 | C | 107.2° | 106.7° |
| C8 | C9 | C10 | 131.7° | 125.7° |
| C8 | C9 | N | 107.7° | 108.8° |
| C14 | C13 | C12 | 120.4° | 120.2° |
| C14 | C13 | H2 | 119.8° | 119.9° |
| C13 | C14 | H8 | 119.9° | 119.9° |
| C2 | C | N | 107.8° | 108.1° |
| C2 | C | C1 | 131.4° | 125.9° |
| C10 | C9 | N | 120.5° | 125.5° |
| C9 | C10 | C11 | 119.8° | 120.1° |
| C9 | N | C | 110.7° | 110.4° |
| C9 | N | H3 | 124.7° | 124.8° |
| C10 | C11 | C12 | 120.7° | 119.8° |
| C10 | C11 | H7 | 119.6° | 120.1° |
| N | C | C1 | 120.8° | 125.9° |
| C | N | H3 | 124.6° | 124.8° |
| C | C1 | H4 | 109.5° | 109.5° |
| C | C1 | H5 | 109.5° | 109.5° |
| C | C1 | H6 | 109.5° | 109.5° |
| C13 | C12 | C11 | 118.9° | 120.0° |
| C13 | C12 | N1 | 120.7° | 120.0° |
| C12 | C13 | H2 | 119.8° | 119.9° |
| C11 | C12 | N1 | 120.4° | 120.0° |
| C12 | C11 | H7 | 119.6° | 120.1° |
| C12 | N1 | H17 | 109.5° | 119.9° |
| C12 | N1 | H18 | 109.5° | 120.1° |
| H4 | C1 | H5 | 109.5° | 109.5° |
| H4 | C1 | H6 | 109.4° | 109.4° |
| H5 | C1 | H6 | 109.4° | 109.5° |
| H9 | C4 | H10 | 109.5° | 109.3° |
| H11 | C5 | H12 | 109.4° | 109.3° |
| H13 | C6 | H14 | 109.5° | 109.0° |
| H15 | C7 | H16 | 109.5° | 109.8° |
| H17 | N1 | H18 | 109.5° | 120.0° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C6 | C5 | C4 | H11 | 121.0° | 120.1° |
| C6 | C5 | C4 | H12 | 121.0° | 120.2° |
| C5 | C6 | C7 | H13 | 120.9° | 120.5° |
| C5 | C6 | C7 | H14 | 120.9° | 120.6° |
| C6 | C5 | C4 | C3 | 84.2° | 32.9° |
| C5 | C6 | C7 | C8 | 56.0° | 91.0° |
| C6 | C5 | C4 | H9 | 36.2° | 87.4° |
| C6 | C5 | C4 | H10 | 155.4° | 153.0° |
| C6 | C5 | H11 | H12 | 117.0° | 119.8° |
| C5 | C6 | H13 | H14 | 117.2° | 119.0° |
| C5 | C6 | C7 | H15 | 176.8° | 28.7° |
| C5 | C6 | C7 | H16 | 64.7° | 149.3° |
| C4 | C5 | C6 | C7 | 15.6° | 61.6° |
| C5 | C4 | C3 | H9 | 120.4° | 120.3° |
| C5 | C4 | C3 | H10 | 120.4° | 120.1° |
| C5 | C4 | C3 | O | 121.3° | 92.1° |
| C5 | C4 | C3 | C2 | 58.2° | 87.9° |
| C5 | C4 | H9 | H10 | 118.8° | 119.5° |
| C4 | C5 | H11 | H12 | 117.0° | 119.8° |
| C4 | C5 | C6 | H13 | 136.5° | 177.9° |
| C4 | C5 | C6 | H14 | 105.3° | 59.0° |
| C6 | C7 | C8 | H15 | 120.8° | 119.8° |
| C6 | C7 | C8 | H16 | 120.8° | 119.7° |
| C6 | C7 | C8 | C2 | 53.8° | 27.6° |
| C6 | C7 | C8 | C9 | 127.4° | 151.3° |
| C7 | C6 | C5 | H11 | 136.6° | 58.5° |
| C7 | C6 | C5 | H12 | 105.4° | 178.2° |
| C7 | C6 | H13 | H14 | 117.2° | 119.0° |
| C6 | C7 | H15 | H16 | 117.6° | 120.4° |
| C4 | C3 | O | C2 | 179.5° | 180.0° |
| C4 | C3 | C2 | C8 | 3.4° | 42.3° |
| C4 | C3 | C2 | C | 180.0° | 136.7° |
| C3 | C4 | H9 | H10 | 118.8° | 119.6° |
| C3 | C4 | C5 | H11 | 154.8° | 153.0° |
| C3 | C4 | C5 | H12 | 36.8° | 87.3° |
| C7 | C8 | C2 | C3 | 3.1° | 2.9° |
| C7 | C8 | C2 | C9 | 178.9° | 179.2° |
| C7 | C8 | C2 | C | 179.8° | 177.8° |
| C7 | C8 | C9 | C10 | 2.6° | 1.9° |
| C7 | C8 | C9 | N | 179.9° | 178.3° |
| C8 | C7 | C6 | H13 | 64.9° | 148.5° |
| C8 | C7 | C6 | H14 | 176.9° | 29.6° |
| C8 | C7 | H15 | H16 | 117.6° | 120.4° |
| O | C3 | C2 | C8 | 177.2° | 137.6° |
| O | C3 | C2 | C | 0.6° | 43.4° |
| O | C3 | C4 | H9 | 118.3° | 147.6° |
| O | C3 | C4 | H10 | 0.8° | 28.0° |
| C3 | C2 | C8 | C | 177.2° | 179.2° |
| C3 | C2 | C8 | C9 | 175.9° | 177.9° |
| C3 | C2 | C | N | 176.0° | 177.8° |
| C3 | C2 | C | C1 | 5.7° | 2.1° |
| C2 | C3 | C4 | H9 | 62.2° | 32.4° |
| C2 | C3 | C4 | H10 | 178.6° | 152.0° |
| C14 | C15 | C10 | H1 | 180.0° | 179.8° |
| C15 | C14 | C13 | H8 | 180.0° | 180.0° |
| C14 | C15 | C10 | C9 | 179.5° | 180.0° |
| C14 | C15 | C10 | C11 | 0.2° | 0.0° |
| C15 | C14 | C13 | C12 | 0.1° | 0.0° |
| C15 | C14 | C13 | H2 | 179.9° | 180.0° |
| C15 | C10 | C9 | C8 | 47.9° | 45.0° |
| C10 | C15 | C14 | C13 | 0.1° | 0.0° |
| C15 | C10 | C9 | C11 | 179.7° | 179.9° |
| C15 | C10 | C9 | N | 135.1° | 135.2° |
| C15 | C10 | C11 | C12 | 0.3° | 0.0° |
| C15 | C10 | C11 | H7 | 179.7° | 180.0° |
| C10 | C15 | C14 | H8 | 179.9° | 180.0° |
| C2 | C8 | C9 | C10 | 176.4° | 179.0° |
| C2 | C8 | C9 | N | 0.9° | 0.9° |
| C8 | C2 | C | N | 1.2° | 1.3° |
| C8 | C2 | C | C1 | 177.2° | 178.7° |
| C2 | C8 | C7 | H15 | 174.6° | 92.1° |
| C2 | C8 | C7 | H16 | 66.9° | 147.3° |
| C9 | C8 | C2 | C | 1.3° | 1.3° |
| C8 | C9 | C10 | N | 177.0° | 179.8° |
| C8 | C9 | C10 | C11 | 131.9° | 135.0° |
| C8 | C9 | N | C | 0.2° | 0.1° |
| C8 | C9 | N | H3 | 179.8° | 179.6° |
| C9 | C8 | C7 | H15 | 6.6° | 88.9° |
| C9 | C8 | C7 | H16 | 111.8° | 31.6° |
| C14 | C13 | C12 | H2 | 180.0° | 180.0° |
| C14 | C13 | C12 | C11 | 0.1° | 0.0° |
| C14 | C13 | C12 | N1 | 179.1° | 180.0° |
| C13 | C14 | C15 | H1 | 179.9° | 179.7° |
| C2 | C | N | C9 | 0.6° | 0.8° |
| C2 | C | N | C1 | 178.6° | 180.0° |
| C2 | C | N | H3 | 179.4° | 179.5° |
| C2 | C | C1 | H4 | 88.9° | 90.1° |
| C2 | C | C1 | H5 | 151.1° | 30.0° |
| C2 | C | C1 | H6 | 31.1° | 150.0° |
| C10 | C9 | N | C | 177.5° | 179.7° |
| C9 | C10 | C11 | C12 | 179.5° | 180.0° |
| C9 | C10 | C15 | H1 | 0.5° | 0.2° |
| C10 | C9 | N | H3 | 2.5° | 0.6° |
| C9 | C10 | C11 | H7 | 0.5° | 0.0° |
| N | C9 | C10 | C11 | 45.1° | 44.8° |
| C9 | N | C | H3 | 180.0° | 179.7° |
| C9 | N | C | C1 | 178.0° | 179.2° |
| C10 | C11 | C12 | C13 | 0.2° | 0.0° |
| C10 | C11 | C12 | H7 | 180.0° | 180.0° |
| C10 | C11 | C12 | N1 | 179.1° | 180.0° |
| C11 | C10 | C15 | H1 | 179.8° | 179.7° |
| N | C | C1 | H4 | 89.3° | 89.9° |
| N | C | C1 | H5 | 30.7° | 150.0° |
| N | C | C1 | H6 | 150.7° | 30.0° |
| C1 | C | N | H3 | 2.0° | 0.4° |
| C | C1 | H4 | H5 | 120.0° | 120.0° |
| C | C1 | H4 | H6 | 120.0° | 120.0° |
| C | C1 | H5 | H6 | 120.0° | 120.0° |
| C13 | C12 | C11 | N1 | 179.3° | 180.0° |
| C13 | C12 | C11 | H7 | 179.8° | 180.0° |
| C12 | C13 | C14 | H8 | 179.9° | 180.0° |
| C13 | C12 | N1 | H17 | 180.0° | 0.0° |
| C13 | C12 | N1 | H18 | 60.0° | 180.0° |
| C11 | C12 | C13 | H2 | 179.9° | 180.0° |
| C11 | C12 | N1 | H17 | 0.7° | 180.0° |
| C11 | C12 | N1 | H18 | 120.7° | 0.0° |
| N1 | C12 | C13 | H2 | 0.8° | 0.0° |
| N1 | C12 | C11 | H7 | 1.0° | 0.0° |
| C12 | N1 | H17 | H18 | 120.0° | 180.0° |
| H1 | C15 | C14 | H8 | 0.1° | 0.2° |
| H2 | C13 | C14 | H8 | 0.1° | 0.0° |
| H4 | C1 | H5 | H6 | 119.9° | 120.0° |
| H9 | C4 | C5 | H11 | 84.8° | 32.7° |
| H9 | C4 | C5 | H12 | 157.2° | 152.4° |
| H10 | C4 | C5 | H11 | 34.4° | 86.9° |
| H10 | C4 | C5 | H12 | 83.6° | 32.8° |
| H11 | C5 | C6 | H13 | 102.5° | 62.0° |
| H11 | C5 | C6 | H14 | 15.7° | 179.1° |
| H12 | C5 | C6 | H13 | 15.5° | 57.7° |
| H12 | C5 | C6 | H14 | 133.7° | 61.2° |
| H13 | C6 | C7 | H15 | 55.9° | 91.8° |
| H13 | C6 | C7 | H16 | 174.4° | 28.8° |
| H14 | C6 | C7 | H15 | 62.3° | 149.3° |
| H14 | C6 | C7 | H16 | 56.1° | 90.2° |
