29J
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C9 | C8 | doub | 1.38Å | 1.39Å | Aromatic |
| C9 | C10 | sing | 1.39Å | 1.39Å | Aromatic |
| O | C10 | sing | 1.36Å | 1.36Å | |
| C2 | C1 | sing | 1.53Å | 1.51Å | |
| C2 | C3 | sing | 1.53Å | 1.52Å | |
| C1 | C | sing | 1.53Å | 1.52Å | |
| C8 | C7 | sing | 1.38Å | 1.39Å | Aromatic |
| C10 | C11 | doub | 1.39Å | 1.39Å | Aromatic |
| C | C5 | sing | 1.53Å | 1.52Å | |
| C3 | C4 | sing | 1.53Å | 1.52Å | |
| C7 | C6 | sing | 1.51Å | 1.49Å | |
| C7 | C12 | doub | 1.38Å | 1.39Å | Aromatic |
| C4 | C5 | sing | 1.53Å | 1.52Å | |
| C11 | C12 | sing | 1.38Å | 1.39Å | Aromatic |
| C5 | C6 | sing | 1.53Å | 1.54Å | |
| C5 | O1 | sing | 1.43Å | 1.42Å | |
| C6 | C13 | sing | 1.53Å | 1.52Å | |
| C14 | N | sing | 1.47Å | 1.45Å | |
| C13 | N | sing | 1.47Å | 1.46Å | |
| N | C15 | sing | 1.47Å | 1.45Å | |
| O1 | H1 | sing | 0.97Å | 0.95Å | |
| C | H2 | sing | 1.09Å | 1.10Å | |
| C | H3 | sing | 1.09Å | 1.10Å | |
| C4 | H4 | sing | 1.09Å | 1.10Å | |
| C4 | H5 | sing | 1.09Å | 1.10Å | |
| C3 | H6 | sing | 1.09Å | 1.10Å | |
| C3 | H7 | sing | 1.09Å | 1.10Å | |
| C2 | H8 | sing | 1.09Å | 1.10Å | |
| C2 | H9 | sing | 1.09Å | 1.10Å | |
| C1 | H10 | sing | 1.09Å | 1.10Å | |
| C1 | H11 | sing | 1.09Å | 1.10Å | |
| C6 | H12 | sing | 1.09Å | 1.10Å | |
| C13 | H13 | sing | 1.09Å | 1.10Å | |
| C13 | H14 | sing | 1.09Å | 1.10Å | |
| C15 | H16 | sing | 1.09Å | 1.10Å | |
| C15 | H17 | sing | 1.09Å | 1.10Å | |
| C15 | H18 | sing | 1.09Å | 1.10Å | |
| C14 | H19 | sing | 1.09Å | 1.10Å | |
| C14 | H20 | sing | 1.09Å | 1.10Å | |
| C14 | H21 | sing | 1.09Å | 1.10Å | |
| C12 | H22 | sing | 1.08Å | 1.08Å | |
| C11 | H23 | sing | 1.08Å | 1.08Å | |
| O | H24 | sing | 0.97Å | 0.95Å | |
| C9 | H25 | sing | 1.08Å | 1.08Å | |
| C8 | H26 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C8 | C9 | C10 | 119.5° | 120.0° |
| C9 | C8 | C7 | 120.9° | 120.1° |
| C8 | C9 | H25 | 120.3° | 120.0° |
| C9 | C8 | H26 | 119.6° | 120.0° |
| C9 | C10 | O | 120.1° | 120.1° |
| C9 | C10 | C11 | 120.0° | 119.9° |
| C10 | C9 | H25 | 120.2° | 120.0° |
| O | C10 | C11 | 120.0° | 120.0° |
| C10 | O | H24 | 109.5° | 114.0° |
| C1 | C2 | C3 | 110.6° | 109.5° |
| C2 | C1 | C | 112.1° | 109.5° |
| C1 | C2 | H8 | 109.2° | 109.4° |
| C1 | C2 | H9 | 109.2° | 109.5° |
| C2 | C1 | H10 | 108.8° | 109.5° |
| C2 | C1 | H11 | 108.8° | 109.5° |
| C2 | C3 | C4 | 111.8° | 109.5° |
| C2 | C3 | H6 | 108.9° | 109.5° |
| C2 | C3 | H7 | 108.9° | 109.5° |
| C3 | C2 | H8 | 109.2° | 109.5° |
| C3 | C2 | H9 | 109.2° | 109.5° |
| C1 | C | C5 | 111.8° | 109.5° |
| C1 | C | H2 | 108.9° | 109.5° |
| C1 | C | H3 | 108.9° | 109.5° |
| C | C1 | H10 | 108.8° | 109.5° |
| C | C1 | H11 | 108.8° | 109.5° |
| C8 | C7 | C6 | 119.5° | 120.0° |
| C8 | C7 | C12 | 119.4° | 120.1° |
| C7 | C8 | H26 | 119.5° | 120.0° |
| C10 | C11 | C12 | 120.4° | 119.9° |
| C10 | C11 | H23 | 119.8° | 120.1° |
| C | C5 | C4 | 109.8° | 109.5° |
| C | C5 | C6 | 109.5° | 109.5° |
| C | C5 | O1 | 109.4° | 109.5° |
| C5 | C | H2 | 108.9° | 109.5° |
| C5 | C | H3 | 108.9° | 109.5° |
| C3 | C4 | C5 | 111.1° | 109.5° |
| C3 | C4 | H4 | 109.1° | 109.5° |
| C3 | C4 | H5 | 109.1° | 109.5° |
| C4 | C3 | H6 | 108.9° | 109.5° |
| C4 | C3 | H7 | 108.9° | 109.4° |
| C6 | C7 | C12 | 121.0° | 119.9° |
| C7 | C6 | C5 | 114.5° | 109.5° |
| C7 | C6 | C13 | 108.6° | 109.5° |
| C7 | C6 | H12 | 107.3° | 109.5° |
| C7 | C12 | C11 | 119.8° | 120.1° |
| C7 | C12 | H22 | 120.1° | 119.9° |
| C4 | C5 | C6 | 114.4° | 109.5° |
| C4 | C5 | O1 | 105.9° | 109.5° |
| C5 | C4 | H4 | 109.1° | 109.4° |
| C5 | C4 | H5 | 109.1° | 109.4° |
| C11 | C12 | H22 | 120.1° | 120.0° |
| C12 | C11 | H23 | 119.8° | 120.0° |
| C6 | C5 | O1 | 107.7° | 109.5° |
| C5 | C6 | C13 | 112.3° | 109.5° |
| C5 | C6 | H12 | 106.8° | 109.5° |
| C5 | O1 | H1 | 109.5° | 114.0° |
| C6 | C13 | N | 106.6° | 109.4° |
| C13 | C6 | H12 | 106.9° | 109.5° |
| C6 | C13 | H13 | 110.2° | 109.5° |
| C6 | C13 | H14 | 110.2° | 109.5° |
| C14 | N | C13 | 121.7° | 111.0° |
| C14 | N | C15 | 118.4° | 111.0° |
| N | C14 | H19 | 109.5° | 109.4° |
| N | C14 | H20 | 109.5° | 109.5° |
| N | C14 | H21 | 109.5° | 109.4° |
| C13 | N | C15 | 119.9° | 111.0° |
| N | C13 | H13 | 110.2° | 109.4° |
| N | C13 | H14 | 110.2° | 109.5° |
| N | C15 | H16 | 109.5° | 109.5° |
| N | C15 | H17 | 109.5° | 109.5° |
| N | C15 | H18 | 109.4° | 109.5° |
| H2 | C | H3 | 109.5° | 109.5° |
| H4 | C4 | H5 | 109.4° | 109.5° |
| H6 | C3 | H7 | 109.5° | 109.5° |
| H8 | C2 | H9 | 109.5° | 109.5° |
| H10 | C1 | H11 | 109.5° | 109.4° |
| H13 | C13 | H14 | 109.5° | 109.5° |
| H16 | C15 | H17 | 109.5° | 109.4° |
| H16 | C15 | H18 | 109.5° | 109.4° |
| H17 | C15 | H18 | 109.5° | 109.5° |
| H19 | C14 | H20 | 109.5° | 109.5° |
| H19 | C14 | H21 | 109.4° | 109.5° |
| H20 | C14 | H21 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C8 | C9 | C10 | H25 | 180.0° | 179.5° |
| C8 | C9 | C10 | O | 180.0° | 179.7° |
| C9 | C8 | C7 | H26 | 180.0° | 179.5° |
| C8 | C9 | C10 | C11 | 0.0° | 0.3° |
| C9 | C8 | C7 | C6 | 179.9° | 179.7° |
| C9 | C8 | C7 | C12 | 1.1° | 0.6° |
| C9 | C10 | O | C11 | 180.0° | 180.0° |
| C10 | C9 | C8 | C7 | 0.4° | 0.5° |
| C9 | C10 | C11 | C12 | 0.3° | 0.0° |
| C9 | C10 | C11 | H23 | 179.7° | 179.9° |
| C9 | C10 | O | H24 | 180.0° | 90.0° |
| C10 | C9 | C8 | H26 | 179.6° | 180.0° |
| O | C10 | C11 | C12 | 179.7° | 180.0° |
| O | C10 | C11 | H23 | 0.3° | 0.1° |
| O | C10 | C9 | H25 | 0.0° | 0.2° |
| C1 | C2 | C3 | H8 | 120.2° | 120.0° |
| C1 | C2 | C3 | H9 | 120.2° | 120.0° |
| C2 | C1 | C | H10 | 120.4° | 120.0° |
| C2 | C1 | C | H11 | 120.4° | 120.0° |
| C2 | C1 | C | C5 | 54.9° | 60.0° |
| C1 | C2 | C3 | C4 | 54.7° | 60.0° |
| C2 | C1 | C | H2 | 65.4° | 180.0° |
| C2 | C1 | C | H3 | 175.3° | 60.0° |
| C1 | C2 | C3 | H6 | 65.7° | 180.0° |
| C1 | C2 | C3 | H7 | 175.0° | 60.0° |
| C1 | C2 | H8 | H9 | 119.5° | 120.0° |
| C2 | C1 | H10 | H11 | 118.8° | 120.0° |
| C3 | C2 | C1 | C | 53.5° | 60.0° |
| C2 | C3 | C4 | H6 | 120.3° | 120.0° |
| C2 | C3 | C4 | H7 | 120.4° | 120.0° |
| C2 | C3 | C4 | C5 | 57.1° | 60.0° |
| C2 | C3 | C4 | H4 | 177.3° | 60.0° |
| C2 | C3 | C4 | H5 | 63.2° | 180.0° |
| C2 | C3 | H6 | H7 | 118.9° | 120.1° |
| C3 | C2 | H8 | H9 | 119.5° | 120.0° |
| C3 | C2 | C1 | H10 | 173.9° | 60.0° |
| C3 | C2 | C1 | H11 | 66.9° | 180.0° |
| C1 | C | C5 | H2 | 120.4° | 120.0° |
| C1 | C | C5 | H3 | 120.3° | 120.0° |
| C1 | C | C5 | C4 | 55.8° | 60.0° |
| C1 | C | C5 | C6 | 177.8° | NaN° |
| C1 | C | C5 | O1 | 60.0° | 60.0° |
| C1 | C | H2 | H3 | 119.0° | 120.0° |
| C | C1 | C2 | H8 | 173.7° | 60.0° |
| C | C1 | C2 | H9 | 66.7° | 180.0° |
| C | C1 | H10 | H11 | 118.8° | 120.0° |
| C8 | C7 | C6 | C12 | 178.7° | 179.7° |
| C8 | C7 | C12 | C11 | 1.4° | 0.3° |
| C8 | C7 | C6 | C5 | 84.0° | 66.8° |
| C8 | C7 | C6 | C13 | 149.6° | 53.2° |
| C8 | C7 | C6 | H12 | 34.3° | 173.2° |
| C8 | C7 | C12 | H22 | 178.6° | 179.8° |
| C7 | C8 | C9 | H25 | 179.6° | 180.0° |
| C10 | C11 | C12 | C7 | 1.0° | 0.0° |
| C10 | C11 | C12 | H23 | 180.0° | 179.9° |
| C10 | C11 | C12 | H22 | 179.0° | 180.0° |
| C11 | C10 | O | H24 | 0.0° | 90.0° |
| C11 | C10 | C9 | H25 | 180.0° | 179.7° |
| C | C5 | C4 | C3 | 56.7° | 60.0° |
| C | C5 | C6 | C7 | 92.9° | 174.5° |
| C | C5 | C4 | C6 | 123.6° | 120.0° |
| C | C5 | C4 | O1 | 118.0° | 120.0° |
| C | C5 | C6 | O1 | 118.9° | 120.0° |
| C | C5 | C6 | C13 | 142.6° | 65.6° |
| C | C5 | O1 | H1 | 180.0° | 60.0° |
| C5 | C | H2 | H3 | 118.9° | 120.0° |
| C | C5 | C4 | H4 | 177.0° | 60.0° |
| C | C5 | C4 | H5 | 63.5° | 180.0° |
| C5 | C | C1 | H10 | 175.4° | 60.0° |
| C5 | C | C1 | H11 | 65.4° | 180.0° |
| C | C5 | C6 | H12 | 25.7° | 54.4° |
| C3 | C4 | C5 | H4 | 120.3° | 120.0° |
| C3 | C4 | C5 | H5 | 120.2° | 120.0° |
| C3 | C4 | C5 | C6 | 179.6° | 180.0° |
| C3 | C4 | C5 | O1 | 61.2° | 60.0° |
| C3 | C4 | H4 | H5 | 119.3° | 120.1° |
| C4 | C3 | H6 | H7 | 118.9° | 119.9° |
| C4 | C3 | C2 | H8 | 174.9° | 60.0° |
| C4 | C3 | C2 | H9 | 65.5° | 180.0° |
| C7 | C6 | C5 | C4 | 30.8° | 54.5° |
| C6 | C7 | C12 | C11 | 179.8° | 180.0° |
| C7 | C6 | C5 | C13 | 124.5° | 120.0° |
| C7 | C6 | C5 | H12 | 118.6° | 120.0° |
| C7 | C6 | C5 | O1 | 148.2° | 65.5° |
| C7 | C6 | C13 | H12 | 115.5° | 120.0° |
| C7 | C6 | C13 | N | 92.8° | 62.3° |
| C7 | C6 | C13 | H13 | 147.7° | 177.7° |
| C7 | C6 | C13 | H14 | 26.7° | 57.7° |
| C6 | C7 | C12 | H22 | 0.1° | 0.0° |
| C6 | C7 | C8 | H26 | 0.1° | 0.2° |
| C7 | C12 | C11 | H22 | 180.0° | 180.0° |
| C12 | C7 | C6 | C5 | 97.3° | 113.5° |
| C12 | C7 | C6 | C13 | 29.1° | 126.6° |
| C12 | C7 | C6 | H12 | 144.4° | 6.6° |
| C7 | C12 | C11 | H23 | 179.0° | 179.9° |
| C12 | C7 | C8 | H26 | 178.9° | 180.0° |
| C4 | C5 | C6 | O1 | 117.4° | 120.0° |
| C4 | C5 | C6 | C13 | 93.7° | 174.4° |
| C4 | C5 | O1 | H1 | 61.7° | 60.0° |
| C4 | C5 | C | H2 | 64.5° | 180.0° |
| C4 | C5 | C | H3 | 176.2° | 60.0° |
| C5 | C4 | H4 | H5 | 119.3° | 119.9° |
| C5 | C4 | C3 | H6 | 63.3° | 180.0° |
| C5 | C4 | C3 | H7 | 177.5° | 60.0° |
| C4 | C5 | C6 | H12 | 149.4° | 65.6° |
| C5 | C6 | C13 | H12 | 116.8° | 120.0° |
| C5 | C6 | C13 | N | 139.5° | 177.7° |
| C6 | C5 | O1 | H1 | 61.1° | 180.0° |
| C6 | C5 | C | H2 | 61.8° | 60.0° |
| C6 | C5 | C | H3 | 57.5° | 60.0° |
| C6 | C5 | C4 | H4 | 59.4° | 60.0° |
| C6 | C5 | C4 | H5 | 60.1° | 60.0° |
| C5 | C6 | C13 | H13 | 20.0° | 57.7° |
| C5 | C6 | C13 | H14 | 101.0° | 62.3° |
| O1 | C5 | C6 | C13 | 23.7° | 54.4° |
| O1 | C5 | C | H2 | 179.7° | 60.0° |
| O1 | C5 | C | H3 | 60.4° | 180.0° |
| O1 | C5 | C4 | H4 | 59.0° | 180.0° |
| O1 | C5 | C4 | H5 | 178.5° | 60.0° |
| O1 | C5 | C6 | H12 | 93.2° | 174.4° |
| C6 | C13 | N | C14 | 59.9° | 160.3° |
| C6 | C13 | N | H13 | 119.6° | 120.0° |
| C6 | C13 | N | H14 | 119.5° | 120.0° |
| C6 | C13 | N | C15 | 119.9° | 75.8° |
| C6 | C13 | H13 | H14 | 121.4° | 120.0° |
| C14 | N | C13 | C15 | 179.8° | 123.9° |
| C14 | N | C13 | H13 | 179.4° | 79.8° |
| C14 | N | C13 | H14 | 59.7° | 40.3° |
| C14 | N | C15 | H16 | 180.0° | 63.9° |
| C14 | N | C15 | H17 | 60.0° | 56.0° |
| C14 | N | C15 | H18 | 60.0° | 176.1° |
| N | C14 | H19 | H20 | 120.0° | 120.0° |
| N | C14 | H19 | H21 | 120.0° | 120.0° |
| N | C14 | H20 | H21 | 120.0° | 120.0° |
| N | C13 | C6 | H12 | 22.7° | 57.7° |
| N | C13 | H13 | H14 | 121.3° | 120.0° |
| C13 | N | C15 | H16 | 0.2° | 60.0° |
| C13 | N | C15 | H17 | 120.2° | 180.0° |
| C13 | N | C15 | H18 | 119.8° | 60.0° |
| C13 | N | C14 | H19 | 180.0° | 64.5° |
| C13 | N | C14 | H20 | 60.0° | 175.5° |
| C13 | N | C14 | H21 | 60.0° | 55.5° |
| C15 | N | C13 | H13 | 0.4° | 44.2° |
| C15 | N | C13 | H14 | 120.5° | 164.2° |
| N | C15 | H16 | H17 | 120.0° | 120.0° |
| N | C15 | H16 | H18 | 120.0° | 120.0° |
| N | C15 | H17 | H18 | 120.0° | 120.1° |
| C15 | N | C14 | H19 | 0.2° | 171.5° |
| C15 | N | C14 | H20 | 120.2° | 51.6° |
| C15 | N | C14 | H21 | 119.8° | 68.5° |
| H2 | C | C1 | H10 | 55.0° | 60.0° |
| H2 | C | C1 | H11 | 174.2° | 59.9° |
| H3 | C | C1 | H10 | 64.3° | 180.0° |
| H3 | C | C1 | H11 | 54.9° | 60.1° |
| H4 | C4 | C3 | H6 | 57.0° | 60.0° |
| H4 | C4 | C3 | H7 | 62.3° | 180.0° |
| H5 | C4 | C3 | H6 | 176.5° | 60.0° |
| H5 | C4 | C3 | H7 | 57.2° | 60.0° |
| H6 | C3 | C2 | H8 | 54.5° | 60.0° |
| H6 | C3 | C2 | H9 | 174.2° | 60.0° |
| H7 | C3 | C2 | H8 | 64.8° | 179.9° |
| H7 | C3 | C2 | H9 | 54.9° | 60.0° |
| H8 | C2 | C1 | H10 | 65.9° | 180.0° |
| H8 | C2 | C1 | H11 | 53.3° | 60.0° |
| H9 | C2 | C1 | H10 | 53.7° | 60.0° |
| H9 | C2 | C1 | H11 | 172.9° | 60.0° |
| H12 | C6 | C13 | H13 | 96.8° | 62.3° |
| H12 | C6 | C13 | H14 | 142.2° | 177.7° |
| H16 | C15 | H17 | H18 | 120.0° | 119.9° |
| H19 | C14 | H20 | H21 | 120.0° | 120.1° |
| H22 | C12 | C11 | H23 | 1.0° | 0.0° |
| H25 | C9 | C8 | H26 | 0.4° | 0.5° |
