O3J
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C9 | C10 | doub | 1.38Å | 1.40Å | Aromatic |
| C9 | C8 | sing | 1.38Å | 1.38Å | Aromatic |
| C10 | C11 | sing | 1.38Å | 1.41Å | Aromatic |
| C8 | C7 | doub | 1.38Å | 1.39Å | Aromatic |
| C11 | C12 | doub | 1.38Å | 1.39Å | Aromatic |
| C7 | C12 | sing | 1.38Å | 1.39Å | Aromatic |
| C7 | C6 | sing | 1.51Å | 1.50Å | |
| C6 | C5 | sing | 1.53Å | 1.52Å | |
| C5 | C4 | sing | 1.53Å | 1.52Å | |
| N1 | C4 | sing | 1.47Å | 1.51Å | |
| N1 | C3 | sing | 1.47Å | 1.49Å | |
| N1 | C13 | sing | 1.47Å | 1.48Å | |
| C3 | C2 | sing | 1.53Å | 1.55Å | |
| C13 | C14 | sing | 1.53Å | 1.54Å | |
| C2 | N | sing | 1.47Å | 1.47Å | |
| C14 | N | sing | 1.47Å | 1.49Å | |
| N | C1 | sing | 1.35Å | 1.38Å | |
| C1 | O | doub | 1.21Å | 1.23Å | |
| C1 | C | sing | 1.51Å | 1.50Å | |
| C4 | H2 | sing | 1.09Å | 1.10Å | |
| C4 | H3 | sing | 1.09Å | 1.10Å | |
| C5 | H4 | sing | 1.09Å | 1.10Å | |
| C5 | H5 | sing | 1.09Å | 1.10Å | |
| C6 | H6 | sing | 1.09Å | 1.10Å | |
| C6 | H7 | sing | 1.09Å | 1.10Å | |
| C8 | H8 | sing | 1.08Å | 1.08Å | |
| C10 | H9 | sing | 1.08Å | 1.08Å | |
| C13 | H10 | sing | 1.09Å | 1.10Å | |
| C13 | H11 | sing | 1.09Å | 1.10Å | |
| C | H12 | sing | 1.09Å | 1.10Å | |
| C | H13 | sing | 1.09Å | 1.10Å | |
| C | H14 | sing | 1.09Å | 1.10Å | |
| C11 | H15 | sing | 1.08Å | 1.08Å | |
| C12 | H16 | sing | 1.08Å | 1.08Å | |
| C14 | H17 | sing | 1.09Å | 1.10Å | |
| C14 | H18 | sing | 1.09Å | 1.10Å | |
| C2 | H19 | sing | 1.09Å | 1.10Å | |
| C2 | H20 | sing | 1.09Å | 1.10Å | |
| C3 | H21 | sing | 1.09Å | 1.10Å | |
| C3 | H22 | sing | 1.09Å | 1.10Å | |
| C9 | H23 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C10 | C9 | C8 | 119.8° | 120.0° |
| C9 | C10 | C11 | 119.6° | 120.0° |
| C9 | C10 | H9 | 120.2° | 120.0° |
| C10 | C9 | H23 | 120.1° | 120.0° |
| C9 | C8 | C7 | 120.4° | 120.0° |
| C9 | C8 | H8 | 119.8° | 120.0° |
| C8 | C9 | H23 | 120.1° | 120.0° |
| C10 | C11 | C12 | 120.0° | 120.0° |
| C11 | C10 | H9 | 120.2° | 120.0° |
| C10 | C11 | H15 | 120.0° | 120.0° |
| C8 | C7 | C12 | 120.5° | 120.1° |
| C8 | C7 | C6 | 120.7° | 119.9° |
| C7 | C8 | H8 | 119.8° | 120.1° |
| C11 | C12 | C7 | 119.7° | 120.0° |
| C12 | C11 | H15 | 120.0° | 120.0° |
| C11 | C12 | H16 | 120.1° | 120.0° |
| C12 | C7 | C6 | 118.8° | 120.0° |
| C7 | C12 | H16 | 120.2° | 120.1° |
| C7 | C6 | C5 | 113.3° | 109.4° |
| C7 | C6 | H6 | 108.5° | 109.4° |
| C7 | C6 | H7 | 108.5° | 109.5° |
| C6 | C5 | C4 | 112.3° | 109.4° |
| C6 | C5 | H4 | 108.7° | 109.5° |
| C6 | C5 | H5 | 108.7° | 109.5° |
| C5 | C6 | H6 | 108.5° | 109.5° |
| C5 | C6 | H7 | 108.5° | 109.5° |
| C5 | C4 | N1 | 103.6° | 109.5° |
| C5 | C4 | H2 | 110.9° | 109.5° |
| C5 | C4 | H3 | 110.9° | 109.5° |
| C4 | C5 | H4 | 108.8° | 109.5° |
| C4 | C5 | H5 | 108.7° | 109.4° |
| C4 | N1 | C3 | 115.1° | 111.0° |
| C4 | N1 | C13 | 108.8° | 111.0° |
| N1 | C4 | H2 | 110.9° | 109.4° |
| N1 | C4 | H3 | 110.9° | 109.5° |
| C3 | N1 | C13 | 108.1° | 111.2° |
| N1 | C3 | C2 | 105.5° | 109.4° |
| N1 | C3 | H21 | 110.5° | 109.5° |
| N1 | C3 | H22 | 110.5° | 109.5° |
| N1 | C13 | C14 | 109.2° | 109.3° |
| N1 | C13 | H10 | 109.5° | 109.5° |
| N1 | C13 | H11 | 109.5° | 109.5° |
| C3 | C2 | N | 110.4° | 108.5° |
| C3 | C2 | H19 | 109.2° | 109.6° |
| C3 | C2 | H20 | 109.2° | 109.8° |
| C2 | C3 | H21 | 110.5° | 109.4° |
| C2 | C3 | H22 | 110.5° | 109.5° |
| C13 | C14 | N | 112.7° | 108.5° |
| C14 | C13 | H10 | 109.5° | 109.5° |
| C14 | C13 | H11 | 109.5° | 109.5° |
| C13 | C14 | H17 | 108.7° | 109.6° |
| C13 | C14 | H18 | 108.7° | 109.6° |
| C2 | N | C14 | 115.8° | 118.2° |
| C2 | N | C1 | 124.7° | 120.9° |
| N | C2 | H19 | 109.2° | 109.7° |
| N | C2 | H20 | 109.2° | 109.6° |
| C14 | N | C1 | 119.3° | 120.9° |
| N | C14 | H17 | 108.7° | 109.6° |
| N | C14 | H18 | 108.7° | 109.6° |
| N | C1 | O | 120.5° | 120.0° |
| N | C1 | C | 118.5° | 120.0° |
| O | C1 | C | 121.0° | 120.0° |
| C1 | C | H12 | 109.5° | 109.4° |
| C1 | C | H13 | 109.5° | 109.5° |
| C1 | C | H14 | 109.5° | 109.5° |
| H2 | C4 | H3 | 109.5° | 109.5° |
| H4 | C5 | H5 | 109.5° | 109.5° |
| H6 | C6 | H7 | 109.5° | 109.5° |
| H10 | C13 | H11 | 109.5° | 109.5° |
| H12 | C | H13 | 109.5° | 109.5° |
| H12 | C | H14 | 109.5° | 109.5° |
| H13 | C | H14 | 109.4° | 109.5° |
| H17 | C14 | H18 | 109.5° | 109.8° |
| H19 | C2 | H20 | 109.5° | 109.7° |
| H21 | C3 | H22 | 109.5° | 109.6° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C10 | C9 | C8 | H23 | 180.0° | 179.6° |
| C9 | C10 | C11 | H9 | 180.0° | 179.3° |
| C10 | C9 | C8 | C7 | 1.0° | 0.1° |
| C9 | C10 | C11 | C12 | 0.4° | 0.6° |
| C10 | C9 | C8 | H8 | 179.0° | 179.9° |
| C9 | C10 | C11 | H15 | 179.6° | 179.4° |
| C8 | C9 | C10 | C11 | 0.1° | 0.4° |
| C9 | C8 | C7 | H8 | 180.0° | 180.0° |
| C9 | C8 | C7 | C12 | 1.7° | 0.0° |
| C9 | C8 | C7 | C6 | 175.2° | 179.8° |
| C8 | C9 | C10 | H9 | 179.9° | 179.7° |
| C10 | C11 | C12 | H15 | 180.0° | 179.9° |
| C10 | C11 | C12 | C7 | 0.3° | 0.6° |
| C10 | C11 | C12 | H16 | 179.7° | 179.4° |
| C11 | C10 | C9 | H23 | 179.9° | 180.0° |
| C8 | C7 | C12 | C11 | 1.4° | 0.3° |
| C8 | C7 | C12 | C6 | 177.0° | 179.7° |
| C8 | C7 | C6 | C5 | 34.8° | 89.7° |
| C8 | C7 | C6 | H6 | 85.7° | 150.3° |
| C8 | C7 | C6 | H7 | 155.4° | 30.3° |
| C8 | C7 | C12 | H16 | 178.6° | 179.7° |
| C7 | C8 | C9 | H23 | 179.0° | 179.7° |
| C11 | C12 | C7 | H16 | 180.0° | 180.0° |
| C11 | C12 | C7 | C6 | 175.7° | 180.0° |
| C12 | C11 | C10 | H9 | 179.6° | 180.0° |
| C12 | C7 | C6 | C5 | 142.2° | 90.0° |
| C12 | C7 | C6 | H6 | 97.3° | 30.0° |
| C12 | C7 | C6 | H7 | 21.6° | 150.0° |
| C12 | C7 | C8 | H8 | 178.3° | 180.0° |
| C7 | C12 | C11 | H15 | 179.7° | 179.5° |
| C7 | C6 | C5 | H6 | 120.6° | 120.0° |
| C7 | C6 | C5 | H7 | 120.6° | 120.0° |
| C7 | C6 | C5 | C4 | 88.4° | 180.0° |
| C7 | C6 | C5 | H4 | 32.0° | 60.0° |
| C7 | C6 | C5 | H5 | 151.2° | 60.0° |
| C7 | C6 | H6 | H7 | 118.2° | 120.0° |
| C6 | C7 | C8 | H8 | 4.8° | 0.2° |
| C6 | C7 | C12 | H16 | 4.3° | 0.0° |
| C6 | C5 | C4 | H4 | 120.4° | 120.0° |
| C6 | C5 | C4 | H5 | 120.4° | 120.0° |
| C6 | C5 | C4 | N1 | 146.7° | 180.0° |
| C6 | C5 | C4 | H2 | 94.2° | 60.0° |
| C6 | C5 | C4 | H3 | 27.6° | 60.0° |
| C6 | C5 | H4 | H5 | 118.7° | 120.1° |
| C5 | C6 | H6 | H7 | 118.2° | 120.1° |
| C5 | C4 | N1 | H2 | 119.0° | 120.0° |
| C5 | C4 | N1 | H3 | 119.1° | 120.0° |
| C5 | C4 | N1 | C3 | 99.8° | 170.0° |
| C5 | C4 | N1 | C13 | 138.7° | 65.7° |
| C5 | C4 | H2 | H3 | 122.7° | 120.1° |
| C4 | C5 | H4 | H5 | 118.7° | 120.0° |
| C4 | C5 | C6 | H6 | 151.1° | 60.0° |
| C4 | C5 | C6 | H7 | 32.2° | 60.0° |
| C4 | N1 | C3 | C13 | 121.8° | 124.1° |
| C4 | N1 | C3 | C2 | 51.6° | 172.7° |
| C4 | N1 | C13 | C14 | 60.5° | 172.7° |
| N1 | C4 | H2 | H3 | 122.7° | 120.0° |
| N1 | C4 | C5 | H4 | 26.3° | 60.0° |
| N1 | C4 | C5 | H5 | 92.9° | 60.0° |
| C4 | N1 | C13 | H10 | 59.4° | 67.3° |
| C4 | N1 | C13 | H11 | 179.5° | 52.8° |
| C4 | N1 | C3 | H21 | 171.0° | 52.8° |
| C4 | N1 | C3 | H22 | 67.8° | 67.3° |
| N1 | C3 | C2 | H21 | 119.4° | 119.9° |
| N1 | C3 | C2 | H22 | 119.4° | 120.0° |
| C3 | N1 | C13 | C14 | 65.1° | 63.1° |
| N1 | C3 | C2 | N | 60.8° | 53.8° |
| C3 | N1 | C4 | H2 | 19.3° | 70.0° |
| C3 | N1 | C4 | H3 | 141.1° | 50.0° |
| C3 | N1 | C13 | H10 | 174.9° | 56.9° |
| C3 | N1 | C13 | H11 | 54.9° | 176.9° |
| N1 | C3 | C2 | H19 | 179.0° | 173.6° |
| N1 | C3 | C2 | H20 | 59.4° | 65.9° |
| N1 | C3 | H21 | H22 | 121.9° | 120.1° |
| C13 | N1 | C3 | C2 | 70.2° | 63.1° |
| N1 | C13 | C14 | H10 | 120.0° | 120.0° |
| N1 | C13 | C14 | H11 | 120.0° | 119.9° |
| N1 | C13 | C14 | N | 49.6° | 53.8° |
| C13 | N1 | C4 | H2 | 102.2° | 54.3° |
| C13 | N1 | C4 | H3 | 19.6° | 174.3° |
| N1 | C13 | H10 | H11 | 120.1° | 120.1° |
| N1 | C13 | C14 | H17 | 70.9° | 173.6° |
| N1 | C13 | C14 | H18 | 170.1° | 65.9° |
| C13 | N1 | C3 | H21 | 49.2° | 177.0° |
| C13 | N1 | C3 | H22 | 170.4° | 56.8° |
| C3 | C2 | N | H19 | 120.2° | 119.7° |
| C3 | C2 | N | H20 | 120.1° | 119.9° |
| C3 | C2 | N | C14 | 48.7° | 51.2° |
| C3 | C2 | N | C1 | 136.8° | 128.8° |
| C3 | C2 | H19 | H20 | 119.5° | 120.6° |
| C2 | C3 | H21 | H22 | 121.8° | 120.1° |
| C13 | C14 | N | C2 | 42.9° | 51.2° |
| C13 | C14 | N | H17 | 120.5° | 119.7° |
| C13 | C14 | N | H18 | 120.5° | 119.7° |
| C13 | C14 | N | C1 | 142.4° | 128.8° |
| C14 | C13 | H10 | H11 | 120.1° | 120.0° |
| C13 | C14 | H17 | H18 | 118.5° | 120.5° |
| C2 | N | C14 | C1 | 174.8° | 180.0° |
| C2 | N | C1 | O | 177.0° | 174.4° |
| C2 | N | C1 | C | 3.5° | 5.6° |
| C2 | N | C14 | H17 | 77.6° | 170.9° |
| C2 | N | C14 | H18 | 163.3° | 68.5° |
| N | C2 | H19 | H20 | 119.6° | 120.4° |
| N | C2 | C3 | H21 | 58.6° | 173.8° |
| N | C2 | C3 | H22 | 179.8° | 66.1° |
| C14 | N | C1 | O | 8.8° | 5.5° |
| C14 | N | C1 | C | 170.8° | 174.4° |
| N | C14 | C13 | H10 | 169.6° | 66.2° |
| N | C14 | C13 | H11 | 70.4° | 173.8° |
| N | C14 | H17 | H18 | 118.5° | 120.5° |
| C14 | N | C2 | H19 | 168.9° | 170.9° |
| C14 | N | C2 | H20 | 71.4° | 68.7° |
| N | C1 | O | C | 179.6° | 179.9° |
| N | C1 | C | H12 | 179.6° | 4.9° |
| N | C1 | C | H13 | 60.4° | 124.9° |
| N | C1 | C | H14 | 59.6° | 115.1° |
| C1 | N | C14 | H17 | 97.1° | 9.1° |
| C1 | N | C14 | H18 | 21.9° | 111.5° |
| C1 | N | C2 | H19 | 16.7° | 9.1° |
| C1 | N | C2 | H20 | 103.0° | 111.3° |
| O | C1 | C | H12 | 0.0° | 175.2° |
| O | C1 | C | H13 | 120.0° | 55.2° |
| O | C1 | C | H14 | 120.0° | 64.8° |
| C1 | C | H12 | H13 | 120.0° | 120.0° |
| C1 | C | H12 | H14 | 120.0° | 120.0° |
| C1 | C | H13 | H14 | 120.0° | 120.0° |
| H2 | C4 | C5 | H4 | 145.4° | 180.0° |
| H2 | C4 | C5 | H5 | 26.2° | 60.0° |
| H3 | C4 | C5 | H4 | 92.8° | 60.0° |
| H3 | C4 | C5 | H5 | 148.0° | 180.0° |
| H4 | C5 | C6 | H6 | 88.5° | 180.0° |
| H4 | C5 | C6 | H7 | 152.6° | 59.9° |
| H5 | C5 | C6 | H6 | 30.6° | 59.9° |
| H5 | C5 | C6 | H7 | 88.2° | NaN° |
| H8 | C8 | C9 | H23 | 1.0° | 0.3° |
| H9 | C10 | C11 | H15 | 0.4° | 0.1° |
| H9 | C10 | C9 | H23 | 0.1° | 0.7° |
| H10 | C13 | C14 | H17 | 49.1° | 53.6° |
| H10 | C13 | C14 | H18 | 70.0° | 174.1° |
| H11 | C13 | C14 | H17 | 169.1° | 66.5° |
| H11 | C13 | C14 | H18 | 50.1° | 54.1° |
| H12 | C | H13 | H14 | 120.0° | 120.0° |
| H15 | C11 | C12 | H16 | 0.3° | 0.5° |
| H19 | C2 | C3 | H21 | 61.6° | 66.5° |
| H19 | C2 | C3 | H22 | 59.7° | 53.6° |
| H20 | C2 | C3 | H21 | 178.7° | 54.0° |
| H20 | C2 | C3 | H22 | 60.0° | 174.1° |
