D43
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C1 | C2 | doub | 1.38Å | 1.39Å | Aromatic |
| C1 | C6 | sing | 1.38Å | 1.39Å | Aromatic |
| C23 | C22 | sing | 1.53Å | 1.51Å | |
| C2 | C3 | sing | 1.38Å | 1.39Å | Aromatic |
| C24 | C22 | sing | 1.53Å | 1.52Å | |
| C6 | C5 | doub | 1.38Å | 1.39Å | Aromatic |
| C22 | C10 | sing | 1.53Å | 1.54Å | |
| C3 | C4 | doub | 1.39Å | 1.39Å | Aromatic |
| C5 | C4 | sing | 1.39Å | 1.39Å | Aromatic |
| C5 | C9 | sing | 1.50Å | 1.50Å | |
| C4 | N7 | sing | 1.40Å | 1.38Å | |
| C10 | C9 | sing | 1.53Å | 1.55Å | |
| C10 | N11 | sing | 1.47Å | 1.46Å | |
| C9 | C13 | sing | 1.54Å | 1.56Å | |
| C9 | C8 | sing | 1.50Å | 1.53Å | |
| C19 | C17 | sing | 1.53Å | 1.52Å | |
| N11 | C12 | sing | 1.48Å | 1.47Å | |
| N11 | C14 | sing | 1.35Å | 1.35Å | |
| O16 | C14 | sing | 1.35Å | 1.34Å | |
| O16 | C17 | sing | 1.45Å | 1.48Å | |
| C13 | C12 | sing | 1.55Å | 1.52Å | |
| N7 | C8 | sing | 1.35Å | 1.35Å | |
| C14 | O15 | doub | 1.22Å | 1.20Å | |
| C8 | O21 | doub | 1.21Å | 1.22Å | |
| C17 | C18 | sing | 1.53Å | 1.52Å | |
| C17 | C20 | sing | 1.53Å | 1.52Å | |
| C10 | H1 | sing | 1.09Å | 1.10Å | |
| C13 | H2 | sing | 1.09Å | 1.10Å | |
| C13 | H3 | sing | 1.09Å | 1.10Å | |
| C20 | H4 | sing | 1.09Å | 1.10Å | |
| C20 | H5 | sing | 1.09Å | 1.10Å | |
| C20 | H6 | sing | 1.09Å | 1.10Å | |
| C24 | H7 | sing | 1.09Å | 1.10Å | |
| C24 | H8 | sing | 1.09Å | 1.10Å | |
| C24 | H9 | sing | 1.09Å | 1.10Å | |
| C18 | H10 | sing | 1.09Å | 1.10Å | |
| C18 | H11 | sing | 1.09Å | 1.10Å | |
| C18 | H12 | sing | 1.09Å | 1.10Å | |
| C1 | H13 | sing | 1.08Å | 1.08Å | |
| C2 | H14 | sing | 1.08Å | 1.08Å | |
| C3 | H15 | sing | 1.08Å | 1.08Å | |
| C6 | H16 | sing | 1.08Å | 1.08Å | |
| N7 | H17 | sing | 0.97Å | 1.00Å | |
| C12 | H18 | sing | 1.09Å | 1.10Å | |
| C12 | H19 | sing | 1.09Å | 1.10Å | |
| C19 | H20 | sing | 1.09Å | 1.10Å | |
| C19 | H21 | sing | 1.09Å | 1.10Å | |
| C19 | H22 | sing | 1.09Å | 1.10Å | |
| C22 | H23 | sing | 1.09Å | 1.10Å | |
| C23 | H24 | sing | 1.09Å | 1.10Å | |
| C23 | H25 | sing | 1.09Å | 1.10Å | |
| C23 | H26 | sing | 1.09Å | 1.10Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C2 | C1 | C6 | 120.5° | 119.9° |
| C1 | C2 | C3 | 120.7° | 120.3° |
| C2 | C1 | H13 | 119.8° | 120.0° |
| C1 | C2 | H14 | 119.6° | 119.9° |
| C1 | C6 | C5 | 119.3° | 120.1° |
| C6 | C1 | H13 | 119.7° | 120.1° |
| C1 | C6 | H16 | 120.4° | 119.9° |
| C23 | C22 | C24 | 109.7° | 109.5° |
| C23 | C22 | C10 | 112.8° | 109.5° |
| C23 | C22 | H23 | 106.5° | 109.4° |
| C22 | C23 | H24 | 109.5° | 109.4° |
| C22 | C23 | H25 | 109.5° | 109.5° |
| C22 | C23 | H26 | 109.5° | 109.5° |
| C2 | C3 | C4 | 118.4° | 120.2° |
| C3 | C2 | H14 | 119.6° | 119.8° |
| C2 | C3 | H15 | 120.8° | 119.9° |
| C24 | C22 | C10 | 114.8° | 109.5° |
| C22 | C24 | H7 | 109.5° | 109.5° |
| C22 | C24 | H8 | 109.5° | 109.5° |
| C22 | C24 | H9 | 109.5° | 109.5° |
| C24 | C22 | H23 | 106.4° | 109.5° |
| C6 | C5 | C4 | 119.6° | 120.6° |
| C6 | C5 | C9 | 132.0° | 133.7° |
| C5 | C6 | H16 | 120.3° | 120.0° |
| C22 | C10 | C9 | 118.5° | 110.0° |
| C22 | C10 | N11 | 113.5° | 110.0° |
| C22 | C10 | H1 | 107.4° | 110.0° |
| C10 | C22 | H23 | 106.1° | 109.4° |
| C3 | C4 | C5 | 121.4° | 119.0° |
| C3 | C4 | N7 | 128.9° | 130.8° |
| C4 | C3 | H15 | 120.8° | 119.9° |
| C4 | C5 | C9 | 108.4° | 105.7° |
| C5 | C4 | N7 | 109.7° | 110.2° |
| C5 | C9 | C10 | 117.0° | 112.1° |
| C5 | C9 | C13 | 115.7° | 111.6° |
| C5 | C9 | C8 | 101.9° | 105.4° |
| C4 | N7 | C8 | 111.9° | 112.1° |
| C4 | N7 | H17 | 124.0° | 124.0° |
| C9 | C10 | N11 | 101.4° | 107.0° |
| C10 | C9 | C13 | 102.9° | 104.3° |
| C10 | C9 | C8 | 107.5° | 112.1° |
| C9 | C10 | H1 | 107.3° | 109.9° |
| C10 | N11 | C12 | 106.0° | 108.6° |
| C10 | N11 | C14 | 129.0° | 125.7° |
| N11 | C10 | H1 | 108.3° | 110.0° |
| C13 | C9 | C8 | 111.8° | 111.5° |
| C9 | C13 | C12 | 106.0° | 101.5° |
| C9 | C13 | H2 | 110.3° | 111.1° |
| C9 | C13 | H3 | 110.3° | 111.0° |
| C9 | C8 | N7 | 108.0° | 106.6° |
| C9 | C8 | O21 | 125.8° | 126.7° |
| C19 | C17 | O16 | 105.7° | 109.5° |
| C19 | C17 | C18 | 111.5° | 109.5° |
| C19 | C17 | C20 | 111.3° | 109.5° |
| C17 | C19 | H20 | 109.5° | 109.4° |
| C17 | C19 | H21 | 109.5° | 109.4° |
| C17 | C19 | H22 | 109.4° | 109.5° |
| C12 | N11 | C14 | 124.3° | 125.7° |
| N11 | C12 | C13 | 103.6° | 105.0° |
| N11 | C12 | H18 | 110.9° | 110.3° |
| N11 | C12 | H19 | 110.9° | 110.3° |
| N11 | C14 | O16 | 110.6° | 120.0° |
| N11 | C14 | O15 | 123.4° | 120.0° |
| C14 | O16 | C17 | 121.5° | 117.0° |
| O16 | C14 | O15 | 126.0° | 120.0° |
| O16 | C17 | C18 | 106.5° | 109.4° |
| O16 | C17 | C20 | 109.8° | 109.5° |
| C12 | C13 | H2 | 110.3° | 111.0° |
| C12 | C13 | H3 | 110.3° | 111.0° |
| C13 | C12 | H18 | 110.9° | 110.3° |
| C13 | C12 | H19 | 110.9° | 110.4° |
| N7 | C8 | O21 | 126.2° | 126.7° |
| C8 | N7 | H17 | 124.0° | 123.9° |
| C18 | C17 | C20 | 111.7° | 109.4° |
| C17 | C18 | H10 | 109.5° | 109.5° |
| C17 | C18 | H11 | 109.4° | 109.5° |
| C17 | C18 | H12 | 109.5° | 109.5° |
| C17 | C20 | H4 | 109.5° | 109.5° |
| C17 | C20 | H5 | 109.4° | 109.4° |
| C17 | C20 | H6 | 109.5° | 109.5° |
| H2 | C13 | H3 | 109.5° | 110.9° |
| H4 | C20 | H5 | 109.5° | 109.5° |
| H4 | C20 | H6 | 109.4° | 109.5° |
| H5 | C20 | H6 | 109.5° | 109.4° |
| H7 | C24 | H8 | 109.5° | 109.5° |
| H7 | C24 | H9 | 109.5° | 109.4° |
| H8 | C24 | H9 | 109.5° | 109.4° |
| H10 | C18 | H11 | 109.5° | 109.4° |
| H10 | C18 | H12 | 109.5° | 109.5° |
| H11 | C18 | H12 | 109.5° | 109.4° |
| H18 | C12 | H19 | 109.5° | 110.4° |
| H20 | C19 | H21 | 109.4° | 109.5° |
| H20 | C19 | H22 | 109.5° | 109.5° |
| H21 | C19 | H22 | 109.4° | 109.5° |
| H24 | C23 | H25 | 109.5° | 109.4° |
| H24 | C23 | H26 | 109.5° | 109.5° |
| H25 | C23 | H26 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C2 | C1 | C6 | H13 | 180.0° | 180.0° |
| C1 | C2 | C3 | H14 | 180.0° | 180.0° |
| C2 | C1 | C6 | C5 | 0.2° | 0.0° |
| C1 | C2 | C3 | C4 | 0.5° | 0.1° |
| C1 | C2 | C3 | H15 | 179.5° | 179.9° |
| C2 | C1 | C6 | H16 | 179.8° | 180.0° |
| C6 | C1 | C2 | C3 | 0.2° | 0.0° |
| C1 | C6 | C5 | H16 | 180.0° | 180.0° |
| C1 | C6 | C5 | C4 | 0.5° | 0.0° |
| C1 | C6 | C5 | C9 | 179.2° | 180.0° |
| C6 | C1 | C2 | H14 | 179.8° | 180.0° |
| C23 | C22 | C24 | C10 | 128.2° | 120.0° |
| C23 | C22 | C24 | H23 | 114.8° | 120.0° |
| C23 | C22 | C10 | H23 | 116.2° | 119.9° |
| C23 | C22 | C10 | C9 | 154.9° | 165.3° |
| C23 | C22 | C10 | N11 | 86.4° | 47.8° |
| C23 | C22 | C10 | H1 | 33.3° | 73.5° |
| C23 | C22 | C24 | H7 | 180.0° | 37.5° |
| C23 | C22 | C24 | H8 | 60.0° | 82.6° |
| C23 | C22 | C24 | H9 | 60.0° | 157.4° |
| C22 | C23 | H24 | H25 | 120.0° | 120.0° |
| C22 | C23 | H24 | H26 | 120.0° | 120.0° |
| C22 | C23 | H25 | H26 | 120.0° | 120.1° |
| C2 | C3 | C4 | H15 | 180.0° | 180.0° |
| C2 | C3 | C4 | C5 | 0.9° | 0.1° |
| C2 | C3 | C4 | N7 | 177.0° | 179.9° |
| C3 | C2 | C1 | H13 | 179.8° | 180.0° |
| C24 | C22 | C10 | H23 | 117.1° | 120.0° |
| C24 | C22 | C10 | C9 | 78.4° | 74.7° |
| C24 | C22 | C10 | N11 | 40.3° | 167.8° |
| C24 | C22 | C10 | H1 | 159.9° | 46.5° |
| C22 | C24 | H7 | H8 | 120.0° | 120.1° |
| C22 | C24 | H7 | H9 | 120.0° | 120.0° |
| C22 | C24 | H8 | H9 | 120.0° | 120.0° |
| C24 | C22 | C23 | H24 | 180.0° | 68.3° |
| C24 | C22 | C23 | H25 | 60.0° | 171.7° |
| C24 | C22 | C23 | H26 | 60.0° | 51.7° |
| C6 | C5 | C4 | C3 | 0.9° | 0.1° |
| C6 | C5 | C4 | C9 | 179.8° | 180.0° |
| C6 | C5 | C4 | N7 | 177.3° | 179.9° |
| C6 | C5 | C9 | C10 | 66.0° | 57.7° |
| C6 | C5 | C9 | C13 | 55.6° | 58.9° |
| C6 | C5 | C9 | C8 | 177.2° | 179.9° |
| C5 | C6 | C1 | H13 | 179.8° | 180.0° |
| C22 | C10 | C9 | C5 | 37.2° | 22.5° |
| C22 | C10 | C9 | N11 | 124.9° | 119.4° |
| C22 | C10 | C9 | H1 | 121.7° | 121.2° |
| C22 | C10 | N11 | H1 | 119.1° | 121.2° |
| C22 | C10 | C9 | C13 | 90.9° | 98.5° |
| C22 | C10 | C9 | C8 | 150.9° | 140.8° |
| C22 | C10 | N11 | C12 | 82.1° | 121.3° |
| C22 | C10 | N11 | C14 | 88.5° | 58.7° |
| C10 | C22 | C24 | H7 | 51.8° | 82.5° |
| C10 | C22 | C24 | H8 | 171.8° | 157.4° |
| C10 | C22 | C24 | H9 | 68.2° | 37.4° |
| C10 | C22 | C23 | H24 | 50.7° | 51.7° |
| C10 | C22 | C23 | H25 | 69.3° | 68.2° |
| C10 | C22 | C23 | H26 | 170.7° | 171.8° |
| C3 | C4 | C5 | N7 | 178.2° | 180.0° |
| C3 | C4 | C5 | C9 | 178.9° | 180.0° |
| C3 | C4 | N7 | C8 | 179.4° | 179.9° |
| C4 | C3 | C2 | H14 | 179.4° | 180.0° |
| C3 | C4 | N7 | H17 | 0.6° | 0.0° |
| C4 | C5 | C9 | C10 | 113.8° | 122.3° |
| C4 | C5 | C9 | C13 | 124.7° | 121.1° |
| C4 | C5 | C9 | C8 | 3.1° | 0.1° |
| C5 | C4 | N7 | C8 | 1.4° | 0.1° |
| C5 | C4 | C3 | H15 | 179.1° | 179.9° |
| C4 | C5 | C6 | H16 | 179.5° | 180.0° |
| C5 | C4 | N7 | H17 | 178.6° | 180.0° |
| C9 | C5 | C4 | N7 | 2.9° | 0.0° |
| C5 | C9 | C10 | C13 | 128.0° | 120.9° |
| C5 | C9 | C10 | C8 | 113.8° | 118.3° |
| C5 | C9 | C10 | N11 | 162.0° | 141.9° |
| C5 | C9 | C13 | C8 | 116.1° | 117.6° |
| C5 | C9 | C13 | C12 | 140.2° | 155.5° |
| C5 | C9 | C8 | N7 | 2.3° | 0.1° |
| C5 | C9 | C8 | O21 | 178.2° | 179.9° |
| C5 | C9 | C10 | H1 | 84.5° | 98.7° |
| C5 | C9 | C13 | H2 | 100.4° | 86.4° |
| C5 | C9 | C13 | H3 | 20.7° | 37.4° |
| C9 | C5 | C6 | H16 | 0.8° | 0.0° |
| C4 | N7 | C8 | C9 | 0.7° | 0.1° |
| C4 | N7 | C8 | H17 | 180.0° | 180.0° |
| C4 | N7 | C8 | O21 | 179.8° | 179.9° |
| N7 | C4 | C3 | H15 | 3.0° | 0.1° |
| C9 | C10 | N11 | H1 | 112.7° | 119.4° |
| C10 | C9 | C13 | C8 | 115.1° | 121.1° |
| C9 | C10 | N11 | C12 | 46.1° | 1.9° |
| C9 | C10 | N11 | C14 | 143.3° | 178.1° |
| C10 | C9 | C13 | C12 | 11.3° | 34.2° |
| C10 | C9 | C8 | N7 | 121.3° | 122.3° |
| C10 | C9 | C8 | O21 | 58.3° | 57.6° |
| C10 | C9 | C13 | H2 | 130.7° | 152.3° |
| C10 | C9 | C13 | H3 | 108.2° | 83.8° |
| C9 | C10 | C22 | H23 | 38.7° | 45.4° |
| N11 | C10 | C9 | C13 | 34.0° | 20.9° |
| N11 | C10 | C9 | C8 | 84.2° | 99.8° |
| C10 | N11 | C12 | C14 | 171.1° | 179.9° |
| C10 | N11 | C14 | O16 | 1.8° | 171.6° |
| C10 | N11 | C12 | C13 | 39.0° | 24.0° |
| C10 | N11 | C14 | O15 | 176.9° | 8.4° |
| C10 | N11 | C12 | H18 | 80.1° | 94.9° |
| C10 | N11 | C12 | H19 | 158.1° | 142.9° |
| N11 | C10 | C22 | H23 | 157.4° | 72.2° |
| C9 | C13 | C12 | N11 | 15.6° | 35.8° |
| C9 | C13 | C12 | H2 | 119.4° | 118.1° |
| C9 | C13 | C12 | H3 | 119.4° | 118.1° |
| C13 | C9 | C8 | N7 | 126.5° | 121.2° |
| C13 | C9 | C8 | O21 | 54.0° | 58.8° |
| C13 | C9 | C10 | H1 | 147.4° | 140.3° |
| C9 | C13 | H2 | H3 | 121.6° | 124.0° |
| C9 | C13 | C12 | H18 | 103.5° | 83.0° |
| C9 | C13 | C12 | H19 | 134.6° | 154.7° |
| C8 | C9 | C13 | C12 | 103.8° | 86.9° |
| C9 | C8 | N7 | O21 | 179.5° | 180.0° |
| C8 | C9 | C10 | H1 | 29.2° | 19.6° |
| C8 | C9 | C13 | H2 | 15.7° | 31.2° |
| C8 | C9 | C13 | H3 | 136.8° | 155.0° |
| C9 | C8 | N7 | H17 | 179.3° | 179.9° |
| C19 | C17 | O16 | C14 | 179.8° | 59.9° |
| C19 | C17 | O16 | C18 | 118.7° | 120.0° |
| C19 | C17 | O16 | C20 | 120.1° | 120.1° |
| C19 | C17 | C18 | C20 | 125.2° | 120.0° |
| C19 | C17 | C20 | H4 | 180.0° | 180.0° |
| C19 | C17 | C20 | H5 | 60.0° | 60.0° |
| C19 | C17 | C20 | H6 | 60.0° | 60.0° |
| C19 | C17 | C18 | H10 | 180.0° | 60.0° |
| C19 | C17 | C18 | H11 | 60.0° | 60.0° |
| C19 | C17 | C18 | H12 | 60.0° | 180.0° |
| C17 | C19 | H20 | H21 | 120.0° | 119.9° |
| C17 | C19 | H20 | H22 | 120.0° | 120.0° |
| C17 | C19 | H21 | H22 | 120.0° | 120.0° |
| C12 | N11 | C14 | O16 | 167.2° | 8.5° |
| N11 | C12 | C13 | H18 | 119.1° | 118.9° |
| N11 | C12 | C13 | H19 | 119.1° | 118.9° |
| C12 | N11 | C14 | O15 | 14.1° | 171.5° |
| C12 | N11 | C10 | H1 | 158.8° | 117.4° |
| N11 | C12 | C13 | H2 | 103.9° | 153.9° |
| N11 | C12 | C13 | H3 | 135.0° | 82.2° |
| N11 | C12 | H18 | H19 | 122.7° | 122.2° |
| N11 | C14 | O16 | O15 | 178.6° | 180.0° |
| N11 | C14 | O16 | C17 | 134.5° | 179.9° |
| C14 | N11 | C12 | C13 | 149.9° | 156.1° |
| C14 | N11 | C10 | H1 | 30.7° | 62.5° |
| C14 | N11 | C12 | H18 | 91.1° | 85.0° |
| C14 | N11 | C12 | H19 | 30.8° | 37.2° |
| C14 | O16 | C17 | C18 | 61.5° | 60.0° |
| C14 | O16 | C17 | C20 | 59.6° | 180.0° |
| C17 | O16 | C14 | O15 | 44.1° | 0.0° |
| O16 | C17 | C18 | C20 | 120.0° | 119.9° |
| O16 | C17 | C20 | H4 | 63.3° | 59.9° |
| O16 | C17 | C20 | H5 | 176.7° | 60.1° |
| O16 | C17 | C20 | H6 | 56.7° | 180.0° |
| O16 | C17 | C18 | H10 | 65.1° | 180.0° |
| O16 | C17 | C18 | H11 | 54.9° | 60.0° |
| O16 | C17 | C18 | H12 | 174.9° | 60.0° |
| O16 | C17 | C19 | H20 | 180.0° | 180.0° |
| O16 | C17 | C19 | H21 | 60.0° | 60.0° |
| O16 | C17 | C19 | H22 | 60.0° | 60.0° |
| C12 | C13 | H2 | H3 | 121.6° | 123.9° |
| C13 | C12 | H18 | H19 | 122.7° | 122.3° |
| O21 | C8 | N7 | H17 | 0.3° | 0.1° |
| C18 | C17 | C20 | H4 | 54.7° | 60.0° |
| C18 | C17 | C20 | H5 | 65.3° | 180.0° |
| C18 | C17 | C20 | H6 | 174.7° | 60.1° |
| C17 | C18 | H10 | H11 | 120.0° | 120.0° |
| C17 | C18 | H10 | H12 | 120.0° | 120.1° |
| C17 | C18 | H11 | H12 | 120.0° | 120.0° |
| C18 | C17 | C19 | H20 | 64.6° | 60.0° |
| C18 | C17 | C19 | H21 | 55.4° | 180.0° |
| C18 | C17 | C19 | H22 | 175.4° | 60.0° |
| C17 | C20 | H4 | H5 | 120.0° | 120.0° |
| C17 | C20 | H4 | H6 | 120.0° | 120.1° |
| C17 | C20 | H5 | H6 | 120.0° | 120.0° |
| C20 | C17 | C18 | H10 | 54.8° | 60.1° |
| C20 | C17 | C18 | H11 | 174.8° | 180.0° |
| C20 | C17 | C18 | H12 | 65.2° | 60.0° |
| C20 | C17 | C19 | H20 | 60.8° | 60.0° |
| C20 | C17 | C19 | H21 | 179.2° | 60.0° |
| C20 | C17 | C19 | H22 | 59.2° | 180.0° |
| H1 | C10 | C22 | H23 | 82.9° | 166.6° |
| H2 | C13 | C12 | H18 | 137.1° | 35.1° |
| H2 | C13 | C12 | H19 | 15.2° | 87.2° |
| H3 | C13 | C12 | H18 | 16.0° | 158.9° |
| H3 | C13 | C12 | H19 | 105.9° | 36.7° |
| H4 | C20 | H5 | H6 | 120.0° | 120.0° |
| H7 | C24 | H8 | H9 | 120.0° | 119.9° |
| H7 | C24 | C22 | H23 | 65.2° | 157.5° |
| H8 | C24 | C22 | H23 | 54.8° | 37.4° |
| H9 | C24 | C22 | H23 | 174.8° | 82.6° |
| H10 | C18 | H11 | H12 | 120.0° | 119.9° |
| H13 | C1 | C2 | H14 | 0.2° | 0.0° |
| H13 | C1 | C6 | H16 | 0.2° | 0.0° |
| H14 | C2 | C3 | H15 | 0.5° | 0.1° |
| H20 | C19 | H21 | H22 | 120.0° | 120.1° |
| H23 | C22 | C23 | H24 | 65.3° | 171.7° |
| H23 | C22 | C23 | H25 | 174.7° | 51.7° |
| H23 | C22 | C23 | H26 | 54.7° | 68.3° |
| H24 | C23 | H25 | H26 | 120.0° | 120.0° |
