N2X
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| BR | C11 | sing | 1.89Å | 1.90Å | |
| C12 | C11 | doub | 1.38Å | 1.38Å | Aromatic |
| C12 | C7 | sing | 1.38Å | 1.39Å | Aromatic |
| C11 | C10 | sing | 1.38Å | 1.39Å | Aromatic |
| O2 | C6 | sing | 1.43Å | 1.41Å | |
| C6 | C7 | sing | 1.51Å | 1.50Å | |
| C6 | C5 | sing | 1.51Å | 1.52Å | |
| C7 | C8 | doub | 1.39Å | 1.39Å | Aromatic |
| C10 | C9 | doub | 1.38Å | 1.38Å | Aromatic |
| C8 | C9 | sing | 1.39Å | 1.39Å | Aromatic |
| C8 | N | sing | 1.40Å | 1.40Å | |
| C5 | O1 | doub | 1.21Å | 1.22Å | |
| C5 | N | sing | 1.34Å | 1.37Å | |
| N | C4 | sing | 1.47Å | 1.46Å | |
| C13 | C14 | doub | 1.38Å | 1.38Å | Aromatic |
| C13 | C3 | sing | 1.38Å | 1.39Å | Aromatic |
| C14 | C15 | sing | 1.38Å | 1.37Å | Aromatic |
| C4 | C3 | sing | 1.51Å | 1.51Å | |
| C3 | C2 | doub | 1.39Å | 1.40Å | Aromatic |
| C15 | C16 | doub | 1.38Å | 1.39Å | Aromatic |
| C2 | C16 | sing | 1.39Å | 1.39Å | Aromatic |
| C2 | O | sing | 1.36Å | 1.38Å | |
| O | C1 | sing | 1.43Å | 1.44Å | |
| C1 | C | sing | 1.53Å | 1.48Å | |
| C4 | H1 | sing | 1.09Å | 1.10Å | |
| C4 | H2 | sing | 1.09Å | 1.10Å | |
| C6 | H3 | sing | 1.09Å | 1.10Å | |
| C10 | H4 | sing | 1.08Å | 1.08Å | |
| C13 | H5 | sing | 1.08Å | 1.08Å | |
| C15 | H6 | sing | 1.08Å | 1.08Å | |
| C12 | H7 | sing | 1.08Å | 1.08Å | |
| O2 | H8 | sing | 0.97Å | 0.95Å | |
| C9 | H9 | sing | 1.08Å | 1.08Å | |
| C14 | H10 | sing | 1.08Å | 1.08Å | |
| C16 | H11 | sing | 1.08Å | 1.08Å | |
| C1 | H12 | sing | 1.09Å | 1.10Å | |
| C1 | H13 | sing | 1.09Å | 1.10Å | |
| C | H14 | sing | 1.09Å | 1.10Å | |
| C | H15 | sing | 1.09Å | 1.10Å | |
| C | H16 | sing | 1.09Å | 1.10Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| BR | C11 | C12 | 118.8° | 120.1° |
| BR | C11 | C10 | 119.1° | 120.1° |
| C11 | C12 | C7 | 118.5° | 119.9° |
| C12 | C11 | C10 | 122.1° | 119.8° |
| C11 | C12 | H7 | 120.8° | 120.0° |
| C12 | C7 | C6 | 131.6° | 132.8° |
| C12 | C7 | C8 | 120.0° | 120.8° |
| C7 | C12 | H7 | 120.7° | 120.1° |
| C11 | C10 | C9 | 119.4° | 120.4° |
| C11 | C10 | H4 | 120.3° | 119.8° |
| O2 | C6 | C7 | 112.8° | 110.5° |
| O2 | C6 | C5 | 107.7° | 110.5° |
| O2 | C6 | H3 | 111.9° | 110.6° |
| C6 | O2 | H8 | 109.5° | 114.0° |
| C7 | C6 | C5 | 103.2° | 104.0° |
| C6 | C7 | C8 | 108.3° | 106.4° |
| C7 | C6 | H3 | 110.6° | 110.5° |
| C6 | C5 | O1 | 126.6° | 126.4° |
| C6 | C5 | N | 107.5° | 107.1° |
| C5 | C6 | H3 | 110.3° | 110.5° |
| C7 | C8 | C9 | 121.0° | 118.9° |
| C7 | C8 | N | 109.6° | 110.2° |
| C10 | C9 | C8 | 119.0° | 120.2° |
| C9 | C10 | H4 | 120.3° | 119.8° |
| C10 | C9 | H9 | 120.5° | 119.9° |
| C9 | C8 | N | 129.3° | 130.8° |
| C8 | C9 | H9 | 120.5° | 119.9° |
| C8 | N | C5 | 111.2° | 112.3° |
| C8 | N | C4 | 125.1° | 123.9° |
| O1 | C5 | N | 125.8° | 126.5° |
| C5 | N | C4 | 123.6° | 123.9° |
| N | C4 | C3 | 113.2° | 109.4° |
| N | C4 | H1 | 108.5° | 109.4° |
| N | C4 | H2 | 108.5° | 109.5° |
| C14 | C13 | C3 | 121.0° | 120.1° |
| C13 | C14 | C15 | 120.1° | 120.1° |
| C14 | C13 | H5 | 119.5° | 120.0° |
| C13 | C14 | H10 | 119.9° | 119.9° |
| C13 | C3 | C4 | 121.0° | 120.0° |
| C13 | C3 | C2 | 118.1° | 119.9° |
| C3 | C13 | H5 | 119.5° | 120.0° |
| C14 | C15 | C16 | 120.3° | 120.0° |
| C14 | C15 | H6 | 119.8° | 120.0° |
| C15 | C14 | H10 | 119.9° | 119.9° |
| C4 | C3 | C2 | 120.8° | 120.1° |
| C3 | C4 | H1 | 108.5° | 109.5° |
| C3 | C4 | H2 | 108.5° | 109.5° |
| C3 | C2 | C16 | 121.0° | 120.0° |
| C3 | C2 | O | 115.4° | 120.0° |
| C15 | C16 | C2 | 119.5° | 119.9° |
| C16 | C15 | H6 | 119.8° | 120.0° |
| C15 | C16 | H11 | 120.2° | 120.1° |
| C16 | C2 | O | 123.6° | 120.0° |
| C2 | C16 | H11 | 120.2° | 120.0° |
| C2 | O | C1 | 118.8° | 117.0° |
| O | C1 | C | 108.2° | 109.5° |
| O | C1 | H12 | 109.8° | 109.5° |
| O | C1 | H13 | 109.8° | 109.5° |
| C | C1 | H12 | 109.8° | 109.5° |
| C | C1 | H13 | 109.8° | 109.5° |
| C1 | C | H14 | 109.5° | 109.5° |
| C1 | C | H15 | 109.5° | 109.5° |
| C1 | C | H16 | 109.4° | 109.5° |
| H1 | C4 | H2 | 109.5° | 109.5° |
| H12 | C1 | H13 | 109.5° | 109.4° |
| H14 | C | H15 | 109.5° | 109.5° |
| H14 | C | H16 | 109.5° | 109.5° |
| H15 | C | H16 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| BR | C11 | C12 | C10 | 178.2° | 180.0° |
| BR | C11 | C12 | C7 | 176.9° | 180.0° |
| BR | C11 | C10 | C9 | 177.8° | 180.0° |
| BR | C11 | C10 | H4 | 2.2° | 0.0° |
| BR | C11 | C12 | H7 | 3.1° | 0.1° |
| C11 | C12 | C7 | H7 | 180.0° | 179.9° |
| C11 | C12 | C7 | C6 | 173.3° | 180.0° |
| C11 | C12 | C7 | C8 | 1.6° | 0.1° |
| C12 | C11 | C10 | C9 | 0.4° | 0.1° |
| C12 | C11 | C10 | H4 | 179.6° | 180.0° |
| C7 | C12 | C11 | C10 | 1.4° | 0.1° |
| C12 | C7 | C6 | O2 | 66.2° | 61.3° |
| C12 | C7 | C6 | C8 | 175.4° | 179.9° |
| C12 | C7 | C6 | C5 | 177.8° | 179.9° |
| C12 | C7 | C8 | C9 | 1.0° | 0.1° |
| C12 | C7 | C8 | N | 179.6° | 179.8° |
| C12 | C7 | C6 | H3 | 59.9° | 61.5° |
| C11 | C10 | C9 | H4 | 180.0° | 180.0° |
| C11 | C10 | C9 | C8 | 0.3° | 0.1° |
| C10 | C11 | C12 | H7 | 178.6° | 180.0° |
| C11 | C10 | C9 | H9 | 179.7° | 180.0° |
| O2 | C6 | C7 | C5 | 116.0° | 118.7° |
| O2 | C6 | C7 | H3 | 126.1° | 122.7° |
| O2 | C6 | C5 | H3 | 122.3° | 122.8° |
| O2 | C6 | C7 | C8 | 118.4° | 118.6° |
| O2 | C6 | C5 | O1 | 61.0° | 61.3° |
| O2 | C6 | C5 | N | 120.0° | 118.9° |
| C7 | C6 | C5 | H3 | 118.1° | 118.6° |
| C6 | C7 | C8 | C9 | 175.1° | 180.0° |
| C6 | C7 | C8 | N | 3.6° | 0.3° |
| C7 | C6 | C5 | O1 | 179.4° | 180.0° |
| C7 | C6 | C5 | N | 0.4° | 0.3° |
| C6 | C7 | C12 | H7 | 6.7° | 0.1° |
| C7 | C6 | O2 | H8 | 133.8° | 179.9° |
| C5 | C6 | C7 | C8 | 2.4° | 0.0° |
| C6 | C5 | N | C8 | 1.8° | 0.4° |
| C6 | C5 | O1 | N | 178.8° | 179.7° |
| C6 | C5 | N | C4 | 178.9° | 179.8° |
| C5 | C6 | O2 | H8 | 20.5° | 65.3° |
| C7 | C8 | C9 | C10 | 0.0° | 0.1° |
| C7 | C8 | C9 | N | 178.4° | 179.7° |
| C7 | C8 | N | C5 | 3.5° | 0.5° |
| C7 | C8 | N | C4 | 179.5° | 179.7° |
| C8 | C7 | C6 | H3 | 115.5° | 118.6° |
| C8 | C7 | C12 | H7 | 178.4° | 180.0° |
| C7 | C8 | C9 | H9 | 180.0° | 180.0° |
| C10 | C9 | C8 | H9 | 180.0° | 179.9° |
| C10 | C9 | C8 | N | 178.4° | 179.7° |
| C9 | C8 | N | C5 | 175.1° | 179.8° |
| C9 | C8 | N | C4 | 2.0° | 0.0° |
| C8 | C9 | C10 | H4 | 179.7° | 180.0° |
| C8 | N | C5 | O1 | 177.2° | 179.8° |
| C8 | N | C5 | C4 | 177.1° | 179.8° |
| C8 | N | C4 | C3 | 64.2° | 90.2° |
| C8 | N | C4 | H1 | 56.4° | 29.8° |
| C8 | N | C4 | H2 | 175.3° | 149.8° |
| N | C8 | C9 | H9 | 1.6° | 0.3° |
| O1 | C5 | N | C4 | 0.1° | 0.0° |
| O1 | C5 | C6 | H3 | 61.3° | 61.4° |
| C5 | N | C4 | C3 | 112.5° | 90.0° |
| C5 | N | C4 | H1 | 126.9° | 150.0° |
| C5 | N | C4 | H2 | 8.0° | 30.0° |
| N | C5 | C6 | H3 | 117.7° | 118.4° |
| N | C4 | C3 | C13 | 27.2° | 100.0° |
| N | C4 | C3 | H1 | 120.6° | 120.0° |
| N | C4 | C3 | H2 | 120.5° | 120.0° |
| N | C4 | C3 | C2 | 149.7° | 80.0° |
| N | C4 | H1 | H2 | 118.2° | 120.0° |
| C14 | C13 | C3 | H5 | 180.0° | 179.7° |
| C13 | C14 | C15 | H10 | 180.0° | 180.0° |
| C14 | C13 | C3 | C4 | 175.5° | 180.0° |
| C14 | C13 | C3 | C2 | 1.4° | 0.0° |
| C13 | C14 | C15 | C16 | 0.4° | 0.0° |
| C13 | C14 | C15 | H6 | 179.6° | 180.0° |
| C3 | C13 | C14 | C15 | 1.1° | 0.0° |
| C13 | C3 | C4 | C2 | 176.9° | 180.0° |
| C13 | C3 | C2 | C16 | 0.4° | 0.0° |
| C13 | C3 | C2 | O | 179.3° | 180.0° |
| C13 | C3 | C4 | H1 | 147.8° | 140.0° |
| C13 | C3 | C4 | H2 | 93.3° | 20.0° |
| C3 | C13 | C14 | H10 | 178.9° | 180.0° |
| C14 | C15 | C16 | H6 | 180.0° | 180.0° |
| C14 | C15 | C16 | C2 | 1.4° | 0.1° |
| C15 | C14 | C13 | H5 | 178.9° | 179.7° |
| C14 | C15 | C16 | H11 | 178.7° | 180.0° |
| C4 | C3 | C2 | C16 | 176.6° | 180.0° |
| C4 | C3 | C2 | O | 3.7° | 0.0° |
| C3 | C4 | H1 | H2 | 118.3° | 120.0° |
| C4 | C3 | C13 | H5 | 4.5° | 0.3° |
| C3 | C2 | C16 | C15 | 1.0° | 0.0° |
| C3 | C2 | C16 | O | 179.7° | 180.0° |
| C3 | C2 | O | C1 | 154.8° | 180.0° |
| C2 | C3 | C4 | H1 | 29.1° | 40.0° |
| C2 | C3 | C4 | H2 | 89.8° | 160.0° |
| C2 | C3 | C13 | H5 | 178.6° | 179.7° |
| C3 | C2 | C16 | H11 | 179.1° | 180.0° |
| C15 | C16 | C2 | H11 | 180.0° | 180.0° |
| C15 | C16 | C2 | O | 179.4° | 180.0° |
| C16 | C15 | C14 | H10 | 179.7° | 180.0° |
| C16 | C2 | O | C1 | 25.5° | 0.0° |
| C2 | C16 | C15 | H6 | 178.6° | 180.0° |
| C2 | O | C1 | C | 168.8° | 180.0° |
| O | C2 | C16 | H11 | 0.6° | 0.0° |
| C2 | O | C1 | H12 | 49.0° | 59.9° |
| C2 | O | C1 | H13 | 71.4° | 60.0° |
| O | C1 | C | H12 | 119.8° | 120.1° |
| O | C1 | C | H13 | 119.8° | 120.0° |
| O | C1 | H12 | H13 | 120.6° | 120.0° |
| O | C1 | C | H14 | 180.0° | 60.0° |
| O | C1 | C | H15 | 60.0° | 60.0° |
| O | C1 | C | H16 | 60.0° | 180.0° |
| C | C1 | H12 | H13 | 120.6° | 120.0° |
| C1 | C | H14 | H15 | 120.0° | 120.0° |
| C1 | C | H14 | H16 | 120.0° | 120.0° |
| C1 | C | H15 | H16 | 120.0° | 120.0° |
| H3 | C6 | O2 | H8 | 100.8° | 57.4° |
| H4 | C10 | C9 | H9 | 0.3° | 0.0° |
| H5 | C13 | C14 | H10 | 1.1° | 0.3° |
| H6 | C15 | C14 | H10 | 0.3° | 0.0° |
| H6 | C15 | C16 | H11 | 1.3° | 0.0° |
| H12 | C1 | C | H14 | 60.2° | 180.0° |
| H12 | C1 | C | H15 | 179.8° | 60.1° |
| H12 | C1 | C | H16 | 59.8° | 60.0° |
| H13 | C1 | C | H14 | 60.2° | 60.0° |
| H13 | C1 | C | H15 | 59.8° | 180.0° |
| H13 | C1 | C | H16 | 179.8° | 60.0° |
| H14 | C | H15 | H16 | 120.0° | 120.0° |
