OMN
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C1 | N1 | sing | 1.46Å | 1.45Å | |
| C1 | H11A | sing | 1.09Å | 1.10Å | |
| C1 | H12 | sing | 1.09Å | 1.10Å | |
| C1 | H13 | sing | 1.09Å | 1.10Å | |
| N1 | N2 | sing | 1.40Å | 1.35Å | Aromatic |
| N1 | C4 | sing | 1.35Å | 1.39Å | Aromatic |
| N2 | C2 | doub | 1.32Å | 1.42Å | Aromatic |
| C2 | C3 | sing | 1.41Å | 1.38Å | Aromatic |
| C2 | C6 | sing | 1.48Å | 1.49Å | Aromatic |
| C3 | BR1 | sing | 1.89Å | 1.86Å | |
| C3 | C4 | doub | 1.35Å | 1.42Å | Aromatic |
| C4 | C5 | sing | 1.51Å | 1.54Å | |
| C5 | F1 | sing | 1.40Å | 1.35Å | |
| C5 | F2 | sing | 1.40Å | 1.35Å | |
| C5 | F3 | sing | 1.40Å | 1.36Å | |
| C6 | C7 | doub | 1.39Å | 1.41Å | Aromatic |
| C6 | C12 | sing | 1.40Å | 1.45Å | Aromatic |
| C7 | C8 | sing | 1.40Å | 1.40Å | Aromatic |
| C7 | H7 | sing | 1.08Å | 1.08Å | |
| C8 | C9 | sing | 1.48Å | 1.50Å | |
| C8 | C10 | doub | 1.40Å | 1.43Å | Aromatic |
| C9 | O1 | sing | 1.35Å | 1.33Å | |
| C9 | O2 | doub | 1.22Å | 1.21Å | |
| O1 | HO1 | sing | 0.97Å | 0.95Å | |
| C10 | CL1 | sing | 1.74Å | 1.74Å | |
| C10 | C11 | sing | 1.38Å | 1.41Å | Aromatic |
| C11 | C12 | doub | 1.38Å | 1.41Å | Aromatic |
| C11 | H11 | sing | 1.08Å | 1.08Å | |
| C12 | F4 | sing | 1.35Å | 1.32Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| N1 | C1 | H11A | 109.4° | 109.5° |
| N1 | C1 | H12 | 109.5° | 109.5° |
| N1 | C1 | H13 | 109.5° | 109.5° |
| C1 | N1 | N2 | 123.0° | 126.0° |
| C1 | N1 | C4 | 128.8° | 125.9° |
| H11A | C1 | H12 | 109.5° | 109.5° |
| H11A | C1 | H13 | 109.4° | 109.4° |
| H12 | C1 | H13 | 109.5° | 109.5° |
| N2 | N1 | C4 | 107.3° | 108.1° |
| N1 | N2 | C2 | 108.7° | 108.1° |
| N1 | C4 | C3 | 110.3° | 108.0° |
| N1 | C4 | C5 | 122.0° | 126.0° |
| N2 | C2 | C3 | 109.1° | 107.9° |
| N2 | C2 | C6 | 120.4° | 126.0° |
| C3 | C2 | C6 | 130.5° | 126.1° |
| C2 | C3 | BR1 | 127.0° | 126.1° |
| C2 | C3 | C4 | 104.5° | 107.9° |
| C2 | C6 | C7 | 116.8° | 120.1° |
| C2 | C6 | C12 | 123.9° | 120.0° |
| BR1 | C3 | C4 | 128.4° | 126.1° |
| C3 | C4 | C5 | 127.7° | 126.0° |
| C4 | C5 | F1 | 109.9° | 109.4° |
| C4 | C5 | F2 | 107.8° | 109.5° |
| C4 | C5 | F3 | 112.0° | 109.5° |
| F1 | C5 | F2 | 109.0° | 109.5° |
| F1 | C5 | F3 | 107.9° | 109.5° |
| F2 | C5 | F3 | 110.1° | 109.5° |
| C7 | C6 | C12 | 119.3° | 119.9° |
| C6 | C7 | C8 | 121.2° | 119.8° |
| C6 | C7 | H7 | 119.4° | 120.1° |
| C6 | C12 | C11 | 119.4° | 120.2° |
| C6 | C12 | F4 | 122.3° | 119.9° |
| C8 | C7 | H7 | 119.4° | 120.1° |
| C7 | C8 | C9 | 118.3° | 120.1° |
| C7 | C8 | C10 | 119.1° | 119.8° |
| C9 | C8 | C10 | 122.6° | 120.1° |
| C8 | C9 | O1 | 120.7° | 120.0° |
| C8 | C9 | O2 | 119.2° | 120.0° |
| C8 | C10 | CL1 | 121.8° | 120.0° |
| C8 | C10 | C11 | 120.8° | 120.1° |
| O1 | C9 | O2 | 120.1° | 120.0° |
| C9 | O1 | HO1 | 109.5° | 120.0° |
| CL1 | C10 | C11 | 117.4° | 119.9° |
| C10 | C11 | C12 | 120.3° | 120.2° |
| C10 | C11 | H11 | 119.9° | 119.8° |
| C12 | C11 | H11 | 119.8° | 119.9° |
| C11 | C12 | F4 | 118.3° | 119.9° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| N1 | C1 | H11A | H12 | 120.0° | 120.0° |
| N1 | C1 | H11A | H13 | 120.0° | 120.0° |
| N1 | C1 | H12 | H13 | 120.0° | 120.0° |
| C1 | N1 | N2 | C4 | 170.1° | 179.7° |
| C1 | N1 | N2 | C2 | 174.2° | 180.0° |
| C1 | N1 | C4 | C3 | 173.2° | 179.9° |
| C1 | N1 | C4 | C5 | 6.9° | 0.3° |
| H11A | C1 | H12 | H13 | 120.0° | 120.0° |
| H11A | C1 | N1 | N2 | 169.6° | 90.0° |
| H11A | C1 | N1 | C4 | 1.7° | 90.3° |
| H12 | C1 | N1 | N2 | 49.5° | 150.0° |
| H12 | C1 | N1 | C4 | 118.3° | 29.7° |
| H13 | C1 | N1 | N2 | 70.5° | 30.0° |
| H13 | C1 | N1 | C4 | 121.7° | 149.7° |
| N1 | N2 | C2 | C3 | 2.9° | 0.0° |
| N1 | N2 | C2 | C6 | 178.6° | 180.0° |
| N2 | N1 | C4 | C3 | 3.9° | 0.4° |
| N2 | N1 | C4 | C5 | 176.3° | 180.0° |
| C4 | N1 | N2 | C2 | 4.1° | 0.2° |
| N1 | C4 | C3 | C2 | 2.1° | 0.4° |
| N1 | C4 | C3 | BR1 | 179.2° | 179.9° |
| N1 | C4 | C3 | C5 | 179.8° | 179.6° |
| N1 | C4 | C5 | F1 | 68.5° | 89.5° |
| N1 | C4 | C5 | F2 | 50.2° | 150.5° |
| N1 | C4 | C5 | F3 | 171.5° | 30.5° |
| N2 | C2 | C3 | C6 | 178.4° | 180.0° |
| N2 | C2 | C3 | BR1 | 178.3° | 180.0° |
| N2 | C2 | C3 | C4 | 0.5° | 0.3° |
| N2 | C2 | C6 | C7 | 48.3° | 40.0° |
| N2 | C2 | C6 | C12 | 131.2° | 140.3° |
| C2 | C3 | BR1 | C4 | 178.5° | 179.7° |
| C2 | C3 | C4 | C5 | 178.1° | 180.0° |
| C3 | C2 | C6 | C7 | 129.9° | 140.0° |
| C3 | C2 | C6 | C12 | 50.6° | 39.7° |
| C6 | C2 | C3 | BR1 | 0.0° | 0.1° |
| C6 | C2 | C3 | C4 | 178.8° | 179.8° |
| C2 | C6 | C7 | C12 | 179.5° | 179.7° |
| C2 | C6 | C7 | C8 | 179.6° | 180.0° |
| C2 | C6 | C7 | H7 | 0.4° | 0.0° |
| C2 | C6 | C12 | C11 | 179.7° | 179.8° |
| C2 | C6 | C12 | F4 | 0.4° | 0.3° |
| BR1 | C3 | C4 | C5 | 0.7° | 0.3° |
| C3 | C4 | C5 | F1 | 111.7° | 90.0° |
| C3 | C4 | C5 | F2 | 129.6° | 30.0° |
| C3 | C4 | C5 | F3 | 8.3° | 150.0° |
| C4 | C5 | F1 | F2 | 118.0° | 119.9° |
| C4 | C5 | F1 | F3 | 122.5° | 120.0° |
| C4 | C5 | F2 | F3 | 122.5° | 120.0° |
| F1 | C5 | F2 | F3 | 118.2° | 120.0° |
| C6 | C7 | C8 | H7 | 180.0° | 180.0° |
| C6 | C7 | C8 | C9 | 179.6° | 179.9° |
| C6 | C7 | C8 | C10 | 0.0° | 0.0° |
| C7 | C6 | C12 | C11 | 0.2° | 0.5° |
| C7 | C6 | C12 | F4 | 179.8° | 180.0° |
| C12 | C6 | C7 | C8 | 0.1° | 0.3° |
| C12 | C6 | C7 | H7 | 179.9° | 179.7° |
| C6 | C12 | C11 | C10 | 0.2° | 0.5° |
| C6 | C12 | C11 | F4 | 180.0° | 179.5° |
| C6 | C12 | C11 | H11 | 179.9° | 179.7° |
| C7 | C8 | C9 | C10 | 179.6° | 179.9° |
| C7 | C8 | C9 | O1 | 53.6° | 0.1° |
| C7 | C8 | C9 | O2 | 127.0° | 180.0° |
| C7 | C8 | C10 | CL1 | 179.8° | 180.0° |
| C7 | C8 | C10 | C11 | 0.0° | 0.0° |
| H7 | C7 | C8 | C9 | 0.4° | 0.1° |
| H7 | C7 | C8 | C10 | 180.0° | 180.0° |
| C8 | C9 | O1 | O2 | 179.5° | 179.9° |
| C8 | C9 | O1 | HO1 | 179.4° | 179.9° |
| C9 | C8 | C10 | CL1 | 0.2° | 0.0° |
| C9 | C8 | C10 | C11 | 179.6° | 179.9° |
| C10 | C8 | C9 | O1 | 126.1° | 180.0° |
| C10 | C8 | C9 | O2 | 53.4° | 0.1° |
| C8 | C10 | CL1 | C11 | 179.8° | 180.0° |
| C8 | C10 | C11 | C12 | 0.0° | 0.2° |
| C8 | C10 | C11 | H11 | 180.0° | 180.0° |
| O2 | C9 | O1 | HO1 | 0.0° | 0.0° |
| CL1 | C10 | C11 | C12 | 179.7° | 179.7° |
| CL1 | C10 | C11 | H11 | 0.3° | 0.1° |
| C10 | C11 | C12 | H11 | 180.0° | 179.8° |
| C10 | C11 | C12 | F4 | 179.9° | 180.0° |
| H11 | C11 | C12 | F4 | 0.1° | 0.2° |
