N1U
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| BR | C14 | sing | 1.89Å | 1.89Å | |
| C15 | C14 | doub | 1.38Å | 1.37Å | Aromatic |
| C15 | C9 | sing | 1.38Å | 1.39Å | Aromatic |
| C14 | C13 | sing | 1.38Å | 1.38Å | Aromatic |
| O3 | C8 | sing | 1.43Å | 1.41Å | |
| C8 | C9 | sing | 1.51Å | 1.50Å | |
| C8 | C7 | sing | 1.51Å | 1.52Å | |
| C9 | C10 | doub | 1.39Å | 1.38Å | Aromatic |
| C13 | C11 | doub | 1.38Å | 1.39Å | Aromatic |
| C10 | C11 | sing | 1.39Å | 1.40Å | Aromatic |
| C10 | N | sing | 1.40Å | 1.41Å | |
| C7 | O2 | doub | 1.21Å | 1.22Å | |
| C7 | N | sing | 1.34Å | 1.37Å | |
| C11 | C12 | sing | 1.51Å | 1.51Å | |
| N | C6 | sing | 1.46Å | 1.46Å | |
| C17 | C16 | doub | 1.38Å | 1.38Å | Aromatic |
| C17 | C1 | sing | 1.39Å | 1.39Å | Aromatic |
| C16 | C5 | sing | 1.38Å | 1.39Å | Aromatic |
| C | O | sing | 1.43Å | 1.43Å | |
| C6 | C5 | sing | 1.51Å | 1.51Å | |
| C1 | O | sing | 1.36Å | 1.37Å | |
| C1 | C2 | doub | 1.39Å | 1.41Å | Aromatic |
| C5 | C4 | doub | 1.38Å | 1.39Å | Aromatic |
| C4 | C2 | sing | 1.39Å | 1.38Å | Aromatic |
| C2 | O1 | sing | 1.36Å | 1.37Å | |
| O1 | C3 | sing | 1.43Å | 1.43Å | |
| C4 | H1 | sing | 1.08Å | 1.08Å | |
| C6 | H2 | sing | 1.09Å | 1.10Å | |
| C6 | H3 | sing | 1.09Å | 1.10Å | |
| C8 | H4 | sing | 1.09Å | 1.10Å | |
| C13 | H5 | sing | 1.08Å | 1.08Å | |
| C15 | H6 | sing | 1.08Å | 1.08Å | |
| C17 | H7 | sing | 1.08Å | 1.08Å | |
| O3 | H8 | sing | 0.97Å | 0.95Å | |
| C12 | H9 | sing | 1.09Å | 1.10Å | |
| C12 | H10 | sing | 1.09Å | 1.10Å | |
| C12 | H11 | sing | 1.09Å | 1.10Å | |
| C3 | H12 | sing | 1.09Å | 1.10Å | |
| C3 | H13 | sing | 1.09Å | 1.10Å | |
| C3 | H14 | sing | 1.09Å | 1.10Å | |
| C16 | H15 | sing | 1.08Å | 1.08Å | |
| C | H16 | sing | 1.09Å | 1.10Å | |
| C | H17 | sing | 1.09Å | 1.10Å | |
| C | H18 | sing | 1.09Å | 1.10Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| BR | C14 | C15 | 118.8° | 120.1° |
| BR | C14 | C13 | 119.3° | 120.1° |
| C14 | C15 | C9 | 119.0° | 120.0° |
| C15 | C14 | C13 | 121.9° | 119.8° |
| C14 | C15 | H6 | 120.5° | 120.0° |
| C15 | C9 | C8 | 130.3° | 132.9° |
| C15 | C9 | C10 | 120.0° | 120.8° |
| C9 | C15 | H6 | 120.5° | 120.0° |
| C14 | C13 | C11 | 119.8° | 120.4° |
| C14 | C13 | H5 | 120.1° | 119.8° |
| O3 | C8 | C9 | 110.7° | 110.5° |
| O3 | C8 | C7 | 106.5° | 110.5° |
| O3 | C8 | H4 | 113.4° | 110.6° |
| C8 | O3 | H8 | 109.5° | 114.0° |
| C9 | C8 | C7 | 102.0° | 104.0° |
| C8 | C9 | C10 | 109.7° | 106.4° |
| C9 | C8 | H4 | 112.0° | 110.5° |
| C8 | C7 | O2 | 126.7° | 126.4° |
| C8 | C7 | N | 107.5° | 107.1° |
| C7 | C8 | H4 | 111.6° | 110.6° |
| C9 | C10 | C11 | 121.1° | 119.0° |
| C9 | C10 | N | 108.7° | 110.2° |
| C13 | C11 | C10 | 118.2° | 120.1° |
| C13 | C11 | C12 | 118.9° | 120.0° |
| C11 | C13 | H5 | 120.1° | 119.8° |
| C11 | C10 | N | 129.9° | 130.8° |
| C10 | C11 | C12 | 122.8° | 119.9° |
| C10 | N | C7 | 110.7° | 112.2° |
| C10 | N | C6 | 126.2° | 123.9° |
| O2 | C7 | N | 125.7° | 126.4° |
| C7 | N | C6 | 123.1° | 123.9° |
| C11 | C12 | H9 | 109.5° | 109.5° |
| C11 | C12 | H10 | 109.5° | 109.4° |
| C11 | C12 | H11 | 109.5° | 109.5° |
| N | C6 | C5 | 113.1° | 109.5° |
| N | C6 | H2 | 108.6° | 109.5° |
| N | C6 | H3 | 108.6° | 109.5° |
| C16 | C17 | C1 | 119.4° | 120.0° |
| C17 | C16 | C5 | 121.5° | 120.1° |
| C16 | C17 | H7 | 120.3° | 120.0° |
| C17 | C16 | H15 | 119.3° | 119.9° |
| C17 | C1 | O | 125.0° | 120.1° |
| C17 | C1 | C2 | 119.7° | 119.8° |
| C1 | C17 | H7 | 120.3° | 120.0° |
| C16 | C5 | C6 | 121.1° | 119.9° |
| C16 | C5 | C4 | 118.8° | 120.2° |
| C5 | C16 | H15 | 119.3° | 120.0° |
| C | O | C1 | 118.1° | 117.0° |
| O | C | H16 | 109.5° | 109.5° |
| O | C | H17 | 109.5° | 109.5° |
| O | C | H18 | 109.5° | 109.5° |
| C6 | C5 | C4 | 120.0° | 119.9° |
| C5 | C6 | H2 | 108.6° | 109.4° |
| C5 | C6 | H3 | 108.5° | 109.5° |
| O | C1 | C2 | 115.2° | 120.1° |
| C1 | C2 | C4 | 119.8° | 119.9° |
| C1 | C2 | O1 | 115.5° | 120.0° |
| C5 | C4 | C2 | 120.7° | 120.0° |
| C5 | C4 | H1 | 119.6° | 120.0° |
| C4 | C2 | O1 | 124.7° | 120.1° |
| C2 | C4 | H1 | 119.7° | 120.0° |
| C2 | O1 | C3 | 117.7° | 117.0° |
| O1 | C3 | H12 | 109.5° | 109.4° |
| O1 | C3 | H13 | 109.5° | 109.4° |
| O1 | C3 | H14 | 109.5° | 109.5° |
| H2 | C6 | H3 | 109.5° | 109.4° |
| H9 | C12 | H10 | 109.5° | 109.5° |
| H9 | C12 | H11 | 109.4° | 109.5° |
| H10 | C12 | H11 | 109.4° | 109.4° |
| H12 | C3 | H13 | 109.5° | 109.5° |
| H12 | C3 | H14 | 109.4° | 109.5° |
| H13 | C3 | H14 | 109.4° | 109.5° |
| H16 | C | H17 | 109.5° | 109.5° |
| H16 | C | H18 | 109.4° | 109.5° |
| H17 | C | H18 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| BR | C14 | C15 | C13 | 179.4° | 180.0° |
| BR | C14 | C15 | C9 | 179.8° | 180.0° |
| BR | C14 | C13 | C11 | 178.7° | 179.9° |
| BR | C14 | C13 | H5 | 1.3° | 0.2° |
| BR | C14 | C15 | H6 | 0.1° | 0.0° |
| C14 | C15 | C9 | H6 | 180.0° | 180.0° |
| C14 | C15 | C9 | C8 | 176.3° | 180.0° |
| C14 | C15 | C9 | C10 | 0.6° | 0.0° |
| C15 | C14 | C13 | C11 | 0.8° | 0.2° |
| C15 | C14 | C13 | H5 | 179.3° | 179.8° |
| C9 | C15 | C14 | C13 | 0.4° | 0.0° |
| C15 | C9 | C8 | O3 | 65.8° | 61.4° |
| C15 | C9 | C8 | C10 | 177.1° | 180.0° |
| C15 | C9 | C8 | C7 | 178.7° | 180.0° |
| C15 | C9 | C10 | C11 | 0.5° | 0.1° |
| C15 | C9 | C10 | N | 174.6° | 179.8° |
| C15 | C9 | C8 | H4 | 61.8° | 61.3° |
| C14 | C13 | C11 | H5 | 180.0° | 179.7° |
| C14 | C13 | C11 | C10 | 1.7° | 0.3° |
| C14 | C13 | C11 | C12 | 175.6° | 179.5° |
| C13 | C14 | C15 | H6 | 179.6° | 180.0° |
| O3 | C8 | C9 | C7 | 112.9° | 118.6° |
| O3 | C8 | C9 | H4 | 127.5° | 122.7° |
| O3 | C8 | C7 | H4 | 124.2° | 122.8° |
| O3 | C8 | C9 | C10 | 117.1° | 118.6° |
| O3 | C8 | C7 | O2 | 55.3° | 61.4° |
| O3 | C8 | C7 | N | 125.9° | 118.9° |
| C9 | C8 | C7 | H4 | 119.8° | 118.6° |
| C8 | C9 | C10 | C11 | 177.9° | 179.9° |
| C8 | C9 | C10 | N | 2.8° | 0.2° |
| C9 | C8 | C7 | O2 | 171.3° | 180.0° |
| C9 | C8 | C7 | N | 9.9° | 0.3° |
| C8 | C9 | C15 | H6 | 3.7° | 0.0° |
| C9 | C8 | O3 | H8 | 129.2° | 180.0° |
| C7 | C8 | C9 | C10 | 4.2° | 0.0° |
| C8 | C7 | N | C10 | 12.3° | 0.4° |
| C8 | C7 | O2 | N | 178.6° | 179.6° |
| C8 | C7 | N | C6 | 166.5° | 179.7° |
| C7 | C8 | O3 | H8 | 19.1° | 65.4° |
| C9 | C10 | C11 | C13 | 1.6° | 0.3° |
| C9 | C10 | C11 | N | 173.9° | 179.5° |
| C9 | C10 | N | C7 | 9.8° | 0.4° |
| C9 | C10 | C11 | C12 | 175.6° | 179.5° |
| C9 | C10 | N | C6 | 169.0° | 179.7° |
| C10 | C9 | C8 | H4 | 115.3° | 118.7° |
| C10 | C9 | C15 | H6 | 179.4° | 180.0° |
| C13 | C11 | C10 | C12 | 177.2° | 179.8° |
| C13 | C11 | C10 | N | 172.3° | 179.8° |
| C13 | C11 | C12 | H9 | 88.7° | 109.4° |
| C13 | C11 | C12 | H10 | 151.3° | 10.6° |
| C13 | C11 | C12 | H11 | 31.3° | 130.6° |
| C11 | C10 | N | C7 | 175.7° | 180.0° |
| C11 | C10 | N | C6 | 5.5° | 0.1° |
| C10 | C11 | C13 | H5 | 178.3° | 180.0° |
| C10 | C11 | C12 | H9 | 88.5° | 70.4° |
| C10 | C11 | C12 | H10 | 31.5° | 169.6° |
| C10 | C11 | C12 | H11 | 151.5° | 49.7° |
| C10 | N | C7 | O2 | 168.8° | 179.9° |
| C10 | N | C7 | C6 | 178.8° | 179.9° |
| N | C10 | C11 | C12 | 10.5° | 0.1° |
| C10 | N | C6 | C5 | 79.2° | 104.5° |
| C10 | N | C6 | H2 | 41.4° | 135.5° |
| C10 | N | C6 | H3 | 160.3° | 15.5° |
| O2 | C7 | N | C6 | 12.4° | 0.0° |
| O2 | C7 | C8 | H4 | 69.0° | 61.4° |
| C7 | N | C6 | C5 | 99.5° | 75.6° |
| C7 | N | C6 | H2 | 140.0° | 44.4° |
| C7 | N | C6 | H3 | 21.1° | 164.4° |
| N | C7 | C8 | H4 | 109.9° | 118.3° |
| C12 | C11 | C13 | H5 | 4.4° | 0.2° |
| C11 | C12 | H9 | H10 | 120.0° | 120.0° |
| C11 | C12 | H9 | H11 | 120.0° | 120.1° |
| C11 | C12 | H10 | H11 | 120.0° | 120.0° |
| N | C6 | C5 | C16 | 17.2° | 96.2° |
| N | C6 | C5 | H2 | 120.5° | 120.0° |
| N | C6 | C5 | H3 | 120.6° | 120.0° |
| N | C6 | C5 | C4 | 160.1° | 83.7° |
| N | C6 | H2 | H3 | 118.4° | 120.0° |
| C16 | C17 | C1 | H7 | 180.0° | 179.8° |
| C17 | C16 | C5 | H15 | 180.0° | 179.8° |
| C17 | C16 | C5 | C6 | 177.7° | 179.9° |
| C16 | C17 | C1 | O | 177.8° | 180.0° |
| C16 | C17 | C1 | C2 | 0.2° | 0.6° |
| C17 | C16 | C5 | C4 | 0.3° | 0.0° |
| C1 | C17 | C16 | C5 | 0.6° | 0.3° |
| C17 | C1 | O | C | 1.5° | 0.1° |
| C17 | C1 | O | C2 | 178.0° | 179.4° |
| C17 | C1 | C2 | C4 | 1.3° | 0.6° |
| C17 | C1 | C2 | O1 | 177.0° | 179.5° |
| C1 | C17 | C16 | H15 | 179.4° | 180.0° |
| C16 | C5 | C6 | C4 | 177.3° | 179.9° |
| C16 | C5 | C4 | C2 | 0.8° | 0.0° |
| C16 | C5 | C4 | H1 | 179.2° | 179.7° |
| C16 | C5 | C6 | H2 | 137.8° | 23.8° |
| C16 | C5 | C6 | H3 | 103.3° | 143.8° |
| C5 | C16 | C17 | H7 | 179.4° | 180.0° |
| C | O | C1 | C2 | 176.5° | 179.5° |
| O | C | H16 | H17 | 120.0° | 120.0° |
| O | C | H16 | H18 | 120.0° | 120.0° |
| O | C | H17 | H18 | 120.0° | 120.0° |
| C6 | C5 | C4 | C2 | 176.6° | 179.9° |
| C6 | C5 | C4 | H1 | 3.4° | 0.2° |
| C5 | C6 | H2 | H3 | 118.3° | 119.9° |
| C6 | C5 | C16 | H15 | 2.3° | 0.2° |
| O | C1 | C2 | C4 | 176.9° | 180.0° |
| O | C1 | C2 | O1 | 4.9° | 0.1° |
| O | C1 | C17 | H7 | 2.2° | 0.3° |
| C1 | O | C | H16 | 180.0° | 60.0° |
| C1 | O | C | H17 | 60.0° | 60.0° |
| C1 | O | C | H18 | 60.0° | 180.0° |
| C1 | C2 | C4 | C5 | 1.6° | 0.3° |
| C1 | C2 | C4 | O1 | 178.1° | 180.0° |
| C1 | C2 | O1 | C3 | 178.0° | 179.9° |
| C1 | C2 | C4 | H1 | 178.4° | 180.0° |
| C2 | C1 | C17 | H7 | 179.8° | 179.7° |
| C5 | C4 | C2 | H1 | 180.0° | 179.7° |
| C5 | C4 | C2 | O1 | 176.5° | 179.8° |
| C4 | C5 | C6 | H2 | 39.6° | 156.3° |
| C4 | C5 | C6 | H3 | 79.3° | 36.3° |
| C4 | C5 | C16 | H15 | 179.7° | 179.8° |
| C4 | C2 | O1 | C3 | 3.9° | 0.0° |
| O1 | C2 | C4 | H1 | 3.5° | 0.0° |
| C2 | O1 | C3 | H12 | 180.0° | 180.0° |
| C2 | O1 | C3 | H13 | 60.0° | 60.0° |
| C2 | O1 | C3 | H14 | 60.0° | 60.0° |
| O1 | C3 | H12 | H13 | 120.0° | 120.0° |
| O1 | C3 | H12 | H14 | 120.0° | 120.0° |
| O1 | C3 | H13 | H14 | 120.0° | 120.0° |
| H4 | C8 | O3 | H8 | 104.1° | 57.3° |
| H7 | C17 | C16 | H15 | 0.6° | 0.2° |
| H9 | C12 | H10 | H11 | 120.0° | 120.0° |
| H12 | C3 | H13 | H14 | 119.9° | 120.1° |
| H16 | C | H17 | H18 | 120.0° | 120.0° |
