29O
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C12 | C11 | sing | 1.51Å | 1.49Å | |
| O2 | C7 | doub | 1.21Å | 1.22Å | |
| C11 | N3 | sing | 1.35Å | 1.43Å | |
| C11 | O3 | doub | 1.21Å | 1.23Å | |
| N3 | C3 | sing | 1.40Å | 1.43Å | |
| C7 | C10 | sing | 1.51Å | 1.49Å | |
| C7 | N2 | sing | 1.35Å | 1.42Å | |
| C4 | C3 | doub | 1.39Å | 1.39Å | Aromatic |
| C4 | C5 | sing | 1.39Å | 1.39Å | Aromatic |
| C3 | C2 | sing | 1.39Å | 1.40Å | Aromatic |
| N2 | C5 | sing | 1.40Å | 1.43Å | |
| C5 | C6 | doub | 1.39Å | 1.39Å | Aromatic |
| C2 | C1 | doub | 1.39Å | 1.39Å | Aromatic |
| C6 | C1 | sing | 1.39Å | 1.39Å | Aromatic |
| C1 | N1 | sing | 1.40Å | 1.44Å | |
| O1 | C8 | doub | 1.21Å | 1.23Å | |
| N1 | C8 | sing | 1.35Å | 1.43Å | |
| C8 | C9 | sing | 1.51Å | 1.49Å | |
| C2 | H1 | sing | 1.08Å | 1.08Å | |
| C4 | H2 | sing | 1.08Å | 1.08Å | |
| C6 | H3 | sing | 1.08Å | 1.08Å | |
| N1 | H4 | sing | 0.97Å | 1.00Å | |
| N2 | H5 | sing | 0.97Å | 1.00Å | |
| C9 | H6 | sing | 1.09Å | 1.10Å | |
| C9 | H7 | sing | 1.09Å | 1.10Å | |
| C10 | H9 | sing | 1.09Å | 1.10Å | |
| C10 | H10 | sing | 1.09Å | 1.10Å | |
| N3 | H12 | sing | 0.97Å | 1.00Å | |
| C12 | H13 | sing | 1.09Å | 1.10Å | |
| C12 | H14 | sing | 1.09Å | 1.10Å | |
| C9 | BR1 | sing | 1.97Å | 43.74Å | |
| C10 | BR2 | sing | 1.97Å | 46.92Å | |
| C12 | BR3 | sing | 1.97Å | 51.60Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C12 | C11 | N3 | 117.2° | 120.0° |
| C12 | C11 | O3 | 119.4° | 120.0° |
| C11 | C12 | H13 | 125.2° | 109.5° |
| C11 | C12 | H14 | 125.2° | 109.5° |
| C11 | C12 | BR3 | 6.9° | 109.5° |
| O2 | C7 | C10 | 120.7° | 120.0° |
| O2 | C7 | N2 | 123.2° | 120.0° |
| N3 | C11 | O3 | 123.4° | 120.0° |
| C11 | N3 | C3 | 127.0° | 120.0° |
| C11 | N3 | H12 | 116.4° | 120.0° |
| N3 | C3 | C4 | 115.2° | 120.0° |
| N3 | C3 | C2 | 123.2° | 120.0° |
| C3 | N3 | H12 | 116.5° | 120.0° |
| C10 | C7 | N2 | 116.1° | 120.0° |
| C7 | C10 | H9 | 111.1° | 109.5° |
| C7 | C10 | H10 | 111.1° | 109.5° |
| C7 | C10 | BR2 | 103.0° | 109.4° |
| C7 | N2 | C5 | 126.7° | 120.0° |
| C7 | N2 | H5 | 116.7° | 120.0° |
| C3 | C4 | C5 | 119.3° | 120.0° |
| C4 | C3 | C2 | 121.5° | 120.0° |
| C3 | C4 | H2 | 120.3° | 120.0° |
| C4 | C5 | N2 | 121.3° | 120.0° |
| C4 | C5 | C6 | 119.9° | 120.0° |
| C5 | C4 | H2 | 120.4° | 120.0° |
| C3 | C2 | C1 | 118.7° | 120.0° |
| C3 | C2 | H1 | 120.6° | 119.9° |
| N2 | C5 | C6 | 118.4° | 120.0° |
| C5 | N2 | H5 | 116.6° | 119.9° |
| C5 | C6 | C1 | 120.4° | 120.0° |
| C5 | C6 | H3 | 119.8° | 120.0° |
| C2 | C1 | C6 | 120.1° | 120.0° |
| C2 | C1 | N1 | 124.1° | 120.0° |
| C1 | C2 | H1 | 120.6° | 120.0° |
| C6 | C1 | N1 | 115.8° | 120.0° |
| C1 | C6 | H3 | 119.8° | 120.0° |
| C1 | N1 | C8 | 128.6° | 120.0° |
| C1 | N1 | H4 | 115.7° | 119.9° |
| O1 | C8 | N1 | 124.3° | 120.0° |
| O1 | C8 | C9 | 119.8° | 120.0° |
| N1 | C8 | C9 | 115.8° | 120.0° |
| C8 | N1 | H4 | 115.7° | 120.1° |
| C8 | C9 | H6 | 100.3° | 109.5° |
| C8 | C9 | H7 | 100.3° | 109.5° |
| C8 | C9 | BR1 | 144.0° | 109.5° |
| H6 | C9 | H7 | 109.4° | 109.4° |
| H6 | C9 | BR1 | 100.3° | 109.5° |
| H7 | C9 | BR1 | 100.3° | 109.5° |
| H9 | C10 | H10 | 109.5° | 109.5° |
| H9 | C10 | BR2 | 111.1° | 109.5° |
| H10 | C10 | BR2 | 111.1° | 109.4° |
| H13 | C12 | H14 | 109.5° | 109.5° |
| H13 | C12 | BR3 | 125.2° | 109.5° |
| H14 | C12 | BR3 | 125.2° | 109.4° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C12 | C11 | N3 | O3 | 179.5° | 180.0° |
| C12 | C11 | N3 | C3 | 175.9° | 175.4° |
| C12 | C11 | N3 | H12 | 4.1° | 4.7° |
| C11 | C12 | H13 | H14 | 175.7° | 120.0° |
| C11 | C12 | H13 | BR3 | 8.5° | 120.1° |
| C11 | C12 | H14 | BR3 | 8.5° | 120.0° |
| O2 | C7 | C10 | N2 | 178.3° | 179.9° |
| O2 | C7 | N2 | C5 | 6.4° | 5.3° |
| O2 | C7 | N2 | H5 | 173.6° | 174.8° |
| O2 | C7 | C10 | H9 | 25.8° | 120.0° |
| O2 | C7 | C10 | H10 | 96.3° | 120.0° |
| O2 | C7 | C10 | BR2 | 144.7° | 0.0° |
| C11 | N3 | C3 | H12 | 180.0° | 179.9° |
| C11 | N3 | C3 | C4 | 171.4° | 36.1° |
| C11 | N3 | C3 | C2 | 12.6° | 143.8° |
| N3 | C11 | C12 | H13 | 149.8° | 60.0° |
| N3 | C11 | C12 | H14 | 25.3° | 60.0° |
| N3 | C11 | C12 | BR3 | 117.8° | 180.0° |
| O3 | C11 | N3 | C3 | 4.6° | 4.6° |
| O3 | C11 | N3 | H12 | 175.4° | 175.3° |
| O3 | C11 | C12 | H13 | 30.7° | 120.0° |
| O3 | C11 | C12 | H14 | 154.2° | 120.0° |
| O3 | C11 | C12 | BR3 | 61.8° | 0.0° |
| N3 | C3 | C4 | C2 | 176.1° | 180.0° |
| N3 | C3 | C4 | C5 | 179.4° | 180.0° |
| N3 | C3 | C2 | C1 | 178.1° | 180.0° |
| N3 | C3 | C2 | H1 | 1.9° | 0.0° |
| N3 | C3 | C4 | H2 | 0.7° | 0.1° |
| C10 | C7 | N2 | C5 | 175.3° | 174.8° |
| C10 | C7 | N2 | H5 | 4.7° | 5.1° |
| C7 | C10 | H9 | H10 | 123.0° | 120.1° |
| C7 | C10 | H9 | BR2 | 113.9° | 120.0° |
| C7 | C10 | H10 | BR2 | 114.0° | 119.9° |
| C7 | N2 | C5 | C4 | 17.4° | 146.9° |
| C7 | N2 | C5 | H5 | 180.0° | 179.9° |
| C7 | N2 | C5 | C6 | 169.8° | 33.3° |
| N2 | C7 | C10 | H9 | 152.5° | 60.0° |
| N2 | C7 | C10 | H10 | 85.4° | 60.1° |
| N2 | C7 | C10 | BR2 | 33.6° | 180.0° |
| C3 | C4 | C5 | H2 | 180.0° | 179.9° |
| C3 | C4 | C5 | N2 | 176.4° | 179.9° |
| C3 | C4 | C5 | C6 | 3.7° | 0.2° |
| C4 | C3 | C2 | C1 | 2.3° | 0.0° |
| C4 | C3 | C2 | H1 | 177.7° | 180.0° |
| C4 | C3 | N3 | H12 | 8.6° | 143.8° |
| C5 | C4 | C3 | C2 | 3.2° | 0.0° |
| C4 | C5 | N2 | C6 | 172.8° | 179.9° |
| C4 | C5 | C6 | C1 | 3.3° | 0.5° |
| C4 | C5 | C6 | H3 | 176.8° | 180.0° |
| C4 | C5 | N2 | H5 | 162.6° | 33.2° |
| C3 | C2 | C1 | H1 | 180.0° | 179.9° |
| C3 | C2 | C1 | C6 | 1.8° | 0.3° |
| C3 | C2 | C1 | N1 | 179.2° | 179.9° |
| C2 | C3 | C4 | H2 | 176.8° | 179.9° |
| C2 | C3 | N3 | H12 | 167.4° | 36.2° |
| N2 | C5 | C6 | C1 | 176.2° | 179.7° |
| N2 | C5 | C4 | H2 | 3.7° | 0.0° |
| N2 | C5 | C6 | H3 | 3.8° | 0.1° |
| C5 | C6 | C1 | C2 | 2.3° | 0.5° |
| C5 | C6 | C1 | H3 | 180.0° | 179.5° |
| C5 | C6 | C1 | N1 | 180.0° | 179.7° |
| C6 | C5 | C4 | H2 | 176.4° | 179.8° |
| C6 | C5 | N2 | H5 | 10.2° | 146.7° |
| C2 | C1 | C6 | N1 | 177.6° | 179.7° |
| C2 | C1 | N1 | C8 | 2.9° | 36.2° |
| C2 | C1 | C6 | H3 | 177.7° | 180.0° |
| C2 | C1 | N1 | H4 | 177.1° | 143.8° |
| C6 | C1 | N1 | C8 | 179.6° | 144.1° |
| C6 | C1 | C2 | H1 | 178.2° | 179.8° |
| C6 | C1 | N1 | H4 | 0.4° | 35.9° |
| C1 | N1 | C8 | O1 | 1.7° | 4.7° |
| C1 | N1 | C8 | H4 | 180.0° | 180.0° |
| C1 | N1 | C8 | C9 | 178.2° | 175.4° |
| N1 | C1 | C2 | H1 | 0.8° | 0.0° |
| N1 | C1 | C6 | H3 | 0.1° | 0.2° |
| O1 | C8 | N1 | C9 | 179.8° | 179.9° |
| O1 | C8 | N1 | H4 | 178.3° | 175.3° |
| O1 | C8 | C9 | H6 | 92.1° | 120.0° |
| O1 | C8 | C9 | H7 | 20.0° | 120.0° |
| O1 | C8 | C9 | BR1 | 143.9° | 0.1° |
| N1 | C8 | C9 | H6 | 87.7° | 60.0° |
| N1 | C8 | C9 | H7 | 160.2° | 60.0° |
| N1 | C8 | C9 | BR1 | 36.2° | 180.0° |
| C9 | C8 | N1 | H4 | 1.9° | 4.6° |
| C8 | C9 | H6 | H7 | 104.9° | 120.0° |
| C8 | C9 | H6 | BR1 | 150.3° | 120.0° |
| C8 | C9 | H7 | BR1 | 150.3° | 120.0° |
| H6 | C9 | H7 | BR1 | 104.8° | 120.0° |
| H9 | C10 | H10 | BR2 | 123.0° | 120.0° |
| H13 | C12 | H14 | BR3 | 175.8° | 120.0° |
