A1JDG
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C1 | N1 | sing | 1.47Å | 1.45Å | |
| C4 | C3 | sing | 1.53Å | 1.50Å | |
| C4 | C5 | sing | 1.51Å | 1.50Å | |
| C3 | C2 | sing | 1.53Å | 1.52Å | |
| O1 | C11 | sing | 1.43Å | 1.44Å | |
| O1 | C10 | sing | 1.36Å | 1.38Å | |
| C2 | N1 | sing | 1.47Å | 1.48Å | |
| C2 | C12 | sing | 1.53Å | 1.54Å | |
| C5 | C10 | doub | 1.39Å | 1.40Å | Aromatic |
| C5 | C6 | sing | 1.38Å | 1.39Å | Aromatic |
| C10 | C9 | sing | 1.38Å | 1.39Å | Aromatic |
| C6 | C12 | sing | 1.51Å | 1.50Å | |
| C6 | C7 | doub | 1.39Å | 1.40Å | Aromatic |
| C9 | C8 | doub | 1.38Å | 1.38Å | Aromatic |
| C7 | C8 | sing | 1.38Å | 1.38Å | Aromatic |
| C1 | H1 | sing | 1.09Å | 1.10Å | |
| C1 | H2 | sing | 1.09Å | 1.10Å | |
| C1 | H3 | sing | 1.09Å | 1.10Å | |
| N1 | H4 | sing | 1.01Å | 1.00Å | |
| C2 | H6 | sing | 1.09Å | 1.10Å | |
| C3 | H7 | sing | 1.09Å | 1.10Å | |
| C3 | H8 | sing | 1.09Å | 1.10Å | |
| C4 | H9 | sing | 1.09Å | 1.10Å | |
| C4 | H10 | sing | 1.09Å | 1.10Å | |
| C7 | H11 | sing | 1.08Å | 1.08Å | |
| C8 | H12 | sing | 1.08Å | 1.08Å | |
| C9 | H13 | sing | 1.08Å | 1.08Å | |
| C11 | H14 | sing | 1.09Å | 1.10Å | |
| C11 | H15 | sing | 1.09Å | 1.10Å | |
| C11 | H16 | sing | 1.09Å | 1.10Å | |
| C12 | H17 | sing | 1.09Å | 1.10Å | |
| C12 | H18 | sing | 1.09Å | 1.10Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C1 | N1 | C2 | 116.0° | 111.0° |
| N1 | C1 | H1 | 109.5° | 109.5° |
| N1 | C1 | H2 | 109.5° | 109.5° |
| N1 | C1 | H3 | 109.5° | 109.5° |
| C1 | N1 | H4 | 107.8° | 111.0° |
| C3 | C4 | C5 | 115.6° | 110.6° |
| C4 | C3 | C2 | 113.0° | 108.4° |
| C4 | C3 | H7 | 108.6° | 109.7° |
| C4 | C3 | H8 | 108.6° | 109.8° |
| C3 | C4 | H9 | 107.9° | 109.2° |
| C3 | C4 | H10 | 107.9° | 109.2° |
| C4 | C5 | C10 | 117.6° | 117.8° |
| C4 | C5 | C6 | 122.8° | 122.6° |
| C5 | C4 | H9 | 107.9° | 109.3° |
| C5 | C4 | H10 | 107.9° | 109.3° |
| C3 | C2 | N1 | 107.3° | 109.7° |
| C3 | C2 | C12 | 114.6° | 108.4° |
| C3 | C2 | H6 | 108.5° | 109.7° |
| C2 | C3 | H7 | 108.6° | 109.7° |
| C2 | C3 | H8 | 108.6° | 109.7° |
| C11 | O1 | C10 | 118.2° | 117.0° |
| O1 | C11 | H14 | 109.5° | 109.4° |
| O1 | C11 | H15 | 109.4° | 109.5° |
| O1 | C11 | H16 | 109.4° | 109.5° |
| O1 | C10 | C5 | 113.9° | 119.7° |
| O1 | C10 | C9 | 124.8° | 119.8° |
| N1 | C2 | C12 | 108.8° | 109.7° |
| C2 | N1 | H4 | 107.8° | 111.0° |
| N1 | C2 | H6 | 109.1° | 109.6° |
| C2 | C12 | C6 | 114.5° | 110.6° |
| C12 | C2 | H6 | 108.4° | 109.7° |
| C2 | C12 | H17 | 108.2° | 109.3° |
| C2 | C12 | H18 | 108.2° | 109.3° |
| C10 | C5 | C6 | 119.4° | 119.6° |
| C5 | C10 | C9 | 121.2° | 120.4° |
| C5 | C6 | C12 | 121.2° | 122.5° |
| C5 | C6 | C7 | 119.1° | 119.7° |
| C10 | C9 | C8 | 118.7° | 119.7° |
| C10 | C9 | H13 | 120.6° | 120.1° |
| C12 | C6 | C7 | 119.5° | 117.7° |
| C6 | C12 | H17 | 108.2° | 109.2° |
| C6 | C12 | H18 | 108.2° | 109.2° |
| C6 | C7 | C8 | 120.7° | 120.6° |
| C6 | C7 | H11 | 119.7° | 119.6° |
| C9 | C8 | C7 | 120.8° | 119.9° |
| C9 | C8 | H12 | 119.6° | 120.1° |
| C8 | C9 | H13 | 120.6° | 120.1° |
| C8 | C7 | H11 | 119.7° | 119.7° |
| C7 | C8 | H12 | 119.6° | 120.0° |
| H1 | C1 | H2 | 109.5° | 109.5° |
| H1 | C1 | H3 | 109.4° | 109.4° |
| H2 | C1 | H3 | 109.4° | 109.5° |
| H7 | C3 | H8 | 109.5° | 109.6° |
| H9 | C4 | H10 | 109.5° | 109.2° |
| H14 | C11 | H15 | 109.4° | 109.4° |
| H14 | C11 | H16 | 109.5° | 109.5° |
| H15 | C11 | H16 | 109.5° | 109.5° |
| H17 | C12 | H18 | 109.5° | 109.2° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C1 | N1 | C2 | C3 | 47.2° | 156.1° |
| C1 | N1 | C2 | H4 | 120.9° | 123.9° |
| C1 | N1 | C2 | C12 | 171.7° | 85.0° |
| N1 | C1 | H1 | H2 | 120.0° | 120.0° |
| N1 | C1 | H1 | H3 | 120.0° | 120.0° |
| N1 | C1 | H2 | H3 | 120.0° | 120.0° |
| C1 | N1 | C2 | H6 | 70.2° | 35.5° |
| C3 | C4 | C5 | H9 | 120.9° | 120.3° |
| C3 | C4 | C5 | H10 | 120.9° | 120.2° |
| C4 | C3 | C2 | H7 | 120.5° | 119.8° |
| C4 | C3 | C2 | H8 | 120.5° | 119.8° |
| C4 | C3 | C2 | N1 | 170.7° | 170.4° |
| C4 | C3 | C2 | C12 | 49.7° | 69.9° |
| C3 | C4 | C5 | C10 | 166.4° | 162.4° |
| C3 | C4 | C5 | C6 | 16.6° | 17.7° |
| C4 | C3 | C2 | H6 | 71.5° | 49.9° |
| C4 | C3 | H7 | H8 | 118.4° | 120.6° |
| C3 | C4 | H9 | H10 | 117.2° | 119.4° |
| C5 | C4 | C3 | C2 | 38.6° | 51.1° |
| C4 | C5 | C10 | O1 | 3.8° | 0.2° |
| C4 | C5 | C10 | C6 | 177.1° | 179.9° |
| C4 | C5 | C10 | C9 | 179.8° | 179.8° |
| C4 | C5 | C6 | C12 | 4.1° | 0.5° |
| C4 | C5 | C6 | C7 | 179.4° | 179.7° |
| C5 | C4 | C3 | H7 | 81.9° | 170.8° |
| C5 | C4 | C3 | H8 | 159.1° | 68.6° |
| C5 | C4 | H9 | H10 | 117.2° | 119.5° |
| C3 | C2 | N1 | C12 | 124.5° | 119.0° |
| C3 | C2 | N1 | H6 | 117.4° | 120.5° |
| C3 | C2 | C12 | H6 | 121.3° | 119.8° |
| C3 | C2 | C12 | C6 | 37.1° | 51.0° |
| C3 | C2 | N1 | H4 | 73.7° | 32.1° |
| C2 | C3 | H7 | H8 | 118.4° | 120.4° |
| C2 | C3 | C4 | H9 | 82.2° | 69.2° |
| C2 | C3 | C4 | H10 | 159.5° | 171.4° |
| C3 | C2 | C12 | H17 | 83.6° | 69.3° |
| C3 | C2 | C12 | H18 | 157.9° | 171.3° |
| C11 | O1 | C10 | C5 | 151.1° | 180.0° |
| C11 | O1 | C10 | C9 | 25.1° | 0.0° |
| O1 | C11 | H14 | H15 | 120.0° | 120.0° |
| O1 | C11 | H14 | H16 | 120.0° | 120.0° |
| O1 | C11 | H15 | H16 | 120.0° | 120.0° |
| O1 | C10 | C5 | C9 | 176.4° | 179.9° |
| O1 | C10 | C5 | C6 | 179.1° | 179.9° |
| O1 | C10 | C9 | C8 | 177.4° | 179.9° |
| O1 | C10 | C9 | H13 | 2.6° | 0.1° |
| C10 | O1 | C11 | H14 | 180.0° | 60.0° |
| C10 | O1 | C11 | H15 | 60.0° | 60.0° |
| C10 | O1 | C11 | H16 | 60.0° | 179.9° |
| N1 | C2 | C12 | H6 | 118.6° | 120.5° |
| N1 | C2 | C12 | C6 | 157.3° | 170.8° |
| C2 | N1 | C1 | H1 | 180.0° | 60.0° |
| C2 | N1 | C1 | H2 | 60.0° | 60.0° |
| C2 | N1 | C1 | H3 | 60.0° | 180.0° |
| N1 | C2 | C3 | H7 | 50.1° | 50.6° |
| N1 | C2 | C3 | H8 | 68.8° | 69.8° |
| N1 | C2 | C12 | H17 | 36.5° | 50.5° |
| N1 | C2 | C12 | H18 | 82.0° | 68.9° |
| C2 | C12 | C6 | C5 | 14.4° | 17.6° |
| C2 | C12 | C6 | H17 | 120.7° | 120.3° |
| C2 | C12 | C6 | H18 | 120.7° | 120.3° |
| C2 | C12 | C6 | C7 | 170.3° | 162.6° |
| C12 | C2 | N1 | H4 | 50.8° | 151.1° |
| C12 | C2 | C3 | H7 | 70.8° | 170.4° |
| C12 | C2 | C3 | H8 | 170.2° | 49.9° |
| C2 | C12 | H17 | H18 | 117.7° | 119.5° |
| C10 | C5 | C6 | C12 | 179.0° | 179.6° |
| C10 | C5 | C6 | C7 | 3.6° | 0.3° |
| C5 | C10 | C9 | C8 | 1.4° | 0.0° |
| C10 | C5 | C4 | H9 | 72.7° | 77.3° |
| C10 | C5 | C4 | H10 | 45.5° | 42.2° |
| C5 | C10 | C9 | H13 | 178.6° | 179.9° |
| C6 | C5 | C10 | C9 | 2.8° | 0.1° |
| C5 | C6 | C12 | C7 | 175.3° | 179.8° |
| C5 | C6 | C7 | C8 | 3.3° | 0.2° |
| C6 | C5 | C4 | H9 | 104.3° | 102.6° |
| C6 | C5 | C4 | H10 | 137.5° | 137.9° |
| C5 | C6 | C7 | H11 | 176.7° | 179.8° |
| C5 | C6 | C12 | H17 | 106.4° | 102.7° |
| C5 | C6 | C12 | H18 | 135.1° | 137.9° |
| C10 | C9 | C8 | H13 | 180.0° | 180.0° |
| C10 | C9 | C8 | C7 | 1.1° | 0.1° |
| C10 | C9 | C8 | H12 | 179.0° | 179.9° |
| C12 | C6 | C7 | C8 | 178.7° | 179.6° |
| C6 | C12 | C2 | H6 | 84.2° | 68.8° |
| C12 | C6 | C7 | H11 | 1.3° | 0.3° |
| C6 | C12 | H17 | H18 | 117.7° | 119.4° |
| C6 | C7 | C8 | C9 | 2.0° | 0.0° |
| C6 | C7 | C8 | H11 | 180.0° | 179.9° |
| C6 | C7 | C8 | H12 | 178.0° | 180.0° |
| C7 | C6 | C12 | H17 | 68.9° | 77.1° |
| C7 | C6 | C12 | H18 | 49.6° | 42.2° |
| C9 | C8 | C7 | H12 | 180.0° | 180.0° |
| C9 | C8 | C7 | H11 | 178.0° | 180.0° |
| C7 | C8 | C9 | H13 | 179.0° | 179.9° |
| H1 | C1 | H2 | H3 | 119.9° | 119.9° |
| H1 | C1 | N1 | H4 | 59.1° | 63.9° |
| H2 | C1 | N1 | H4 | 61.0° | 176.1° |
| H3 | C1 | N1 | H4 | 179.1° | 56.1° |
| H4 | N1 | C2 | H6 | 168.9° | 88.4° |
| H6 | C2 | C3 | H7 | 167.9° | 69.9° |
| H6 | C2 | C3 | H8 | 49.0° | 169.7° |
| H6 | C2 | C12 | H17 | 155.1° | 171.0° |
| H6 | C2 | C12 | H18 | 36.6° | 51.5° |
| H7 | C3 | C4 | H9 | 157.2° | 50.5° |
| H7 | C3 | C4 | H10 | 39.0° | 68.9° |
| H8 | C3 | C4 | H9 | 38.3° | 171.0° |
| H8 | C3 | C4 | H10 | 80.0° | 51.6° |
| H11 | C7 | C8 | H12 | 2.0° | 0.0° |
| H12 | C8 | C9 | H13 | 1.0° | 0.1° |
| H14 | C11 | H15 | H16 | 120.0° | 120.0° |
