OTV
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| N | C3 | doub | 1.32Å | 1.34Å | Aromatic |
| N | C4 | sing | 1.32Å | 1.34Å | Aromatic |
| C3 | C2 | sing | 1.38Å | 1.38Å | Aromatic |
| C4 | C5 | doub | 1.39Å | 1.39Å | Aromatic |
| C2 | C1 | doub | 1.38Å | 1.39Å | Aromatic |
| C5 | C1 | sing | 1.39Å | 1.41Å | Aromatic |
| C5 | N1 | sing | 1.40Å | 1.41Å | |
| C1 | C | sing | 1.51Å | 1.51Å | |
| N1 | C6 | sing | 1.35Å | 1.35Å | |
| O | C6 | doub | 1.21Å | 1.22Å | |
| C6 | C7 | sing | 1.51Å | 1.52Å | |
| C7 | C8 | sing | 1.51Å | 1.51Å | |
| C9 | C8 | doub | 1.38Å | 1.39Å | Aromatic |
| C9 | C10 | sing | 1.38Å | 1.38Å | Aromatic |
| C8 | C17 | sing | 1.38Å | 1.39Å | Aromatic |
| CL | C10 | sing | 1.74Å | 1.75Å | |
| C10 | C11 | doub | 1.38Å | 1.38Å | Aromatic |
| C17 | C12 | doub | 1.39Å | 1.39Å | Aromatic |
| F1 | C16 | sing | 1.40Å | 1.33Å | |
| C11 | C12 | sing | 1.39Å | 1.39Å | Aromatic |
| F2 | C16 | sing | 1.40Å | 1.33Å | |
| C12 | N2 | sing | 1.40Å | 1.39Å | |
| C16 | F | sing | 1.40Å | 1.33Å | |
| C16 | C15 | sing | 1.53Å | 1.50Å | |
| N2 | C13 | sing | 1.46Å | 1.46Å | |
| C15 | C13 | sing | 1.53Å | 1.50Å | |
| C15 | C14 | sing | 1.53Å | 1.50Å | |
| C13 | C14 | sing | 1.53Å | 1.50Å | |
| N1 | H1 | sing | 0.97Å | 1.00Å | |
| C4 | H2 | sing | 1.08Å | 1.08Å | |
| C7 | H3 | sing | 1.09Å | 1.10Å | |
| C7 | H4 | sing | 1.09Å | 1.10Å | |
| C13 | H5 | sing | 1.09Å | 1.10Å | |
| C15 | H6 | sing | 1.09Å | 1.10Å | |
| C17 | H7 | sing | 1.08Å | 1.08Å | |
| C14 | H8 | sing | 1.09Å | 1.10Å | |
| C14 | H9 | sing | 1.09Å | 1.10Å | |
| N2 | H10 | sing | 0.97Å | 1.00Å | |
| C11 | H11 | sing | 1.08Å | 1.08Å | |
| C9 | H12 | sing | 1.08Å | 1.08Å | |
| C | H13 | sing | 1.09Å | 1.10Å | |
| C | H14 | sing | 1.09Å | 1.10Å | |
| C | H15 | sing | 1.09Å | 1.10Å | |
| C3 | H16 | sing | 1.08Å | 1.08Å | |
| C2 | H17 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C3 | N | C4 | 117.4° | 121.8° |
| N | C3 | C2 | 123.6° | 120.9° |
| N | C3 | H16 | 118.2° | 119.5° |
| N | C4 | C5 | 123.4° | 120.7° |
| N | C4 | H2 | 118.3° | 119.6° |
| C3 | C2 | C1 | 119.6° | 119.3° |
| C2 | C3 | H16 | 118.2° | 119.6° |
| C3 | C2 | H17 | 120.2° | 120.3° |
| C4 | C5 | C1 | 118.7° | 119.0° |
| C4 | C5 | N1 | 121.0° | 120.5° |
| C5 | C4 | H2 | 118.3° | 119.7° |
| C2 | C1 | C5 | 117.3° | 118.3° |
| C2 | C1 | C | 120.6° | 120.9° |
| C1 | C2 | H17 | 120.2° | 120.3° |
| C1 | C5 | N1 | 120.2° | 120.5° |
| C5 | C1 | C | 122.0° | 120.8° |
| C5 | N1 | C6 | 123.7° | 120.0° |
| C5 | N1 | H1 | 118.2° | 120.0° |
| C1 | C | H13 | 109.5° | 109.5° |
| C1 | C | H14 | 109.5° | 109.5° |
| C1 | C | H15 | 109.5° | 109.5° |
| N1 | C6 | O | 123.5° | 120.0° |
| N1 | C6 | C7 | 114.8° | 120.0° |
| C6 | N1 | H1 | 118.1° | 120.0° |
| O | C6 | C7 | 121.7° | 120.0° |
| C6 | C7 | C8 | 112.5° | 109.5° |
| C6 | C7 | H3 | 108.7° | 109.5° |
| C6 | C7 | H4 | 108.7° | 109.5° |
| C7 | C8 | C9 | 120.4° | 119.9° |
| C7 | C8 | C17 | 120.4° | 120.0° |
| C8 | C7 | H3 | 108.7° | 109.5° |
| C8 | C7 | H4 | 108.7° | 109.5° |
| C8 | C9 | C10 | 119.6° | 120.1° |
| C9 | C8 | C17 | 119.1° | 120.1° |
| C8 | C9 | H12 | 120.2° | 119.9° |
| C9 | C10 | CL | 118.9° | 120.0° |
| C9 | C10 | C11 | 121.8° | 120.1° |
| C10 | C9 | H12 | 120.2° | 119.9° |
| C8 | C17 | C12 | 120.8° | 120.0° |
| C8 | C17 | H7 | 119.6° | 120.0° |
| CL | C10 | C11 | 118.8° | 120.0° |
| C10 | C11 | C12 | 118.7° | 119.9° |
| C10 | C11 | H11 | 120.6° | 120.1° |
| C17 | C12 | C11 | 119.8° | 119.8° |
| C17 | C12 | N2 | 122.2° | 120.0° |
| C12 | C17 | H7 | 119.6° | 120.0° |
| F1 | C16 | F2 | 106.5° | 109.5° |
| F1 | C16 | F | 106.4° | 109.5° |
| F1 | C16 | C15 | 112.5° | 109.5° |
| C11 | C12 | N2 | 118.0° | 120.1° |
| C12 | C11 | H11 | 120.6° | 120.0° |
| F2 | C16 | F | 106.7° | 109.5° |
| F2 | C16 | C15 | 112.4° | 109.4° |
| C12 | N2 | C13 | 133.9° | 120.0° |
| C12 | N2 | H10 | 103.1° | 120.1° |
| F | C16 | C15 | 111.9° | 109.5° |
| C16 | C15 | C13 | 132.6° | 117.5° |
| C16 | C15 | C14 | 116.6° | 117.5° |
| C16 | C15 | H6 | 112.0° | 115.5° |
| N2 | C13 | C15 | 136.5° | 117.5° |
| N2 | C13 | C14 | 118.8° | 117.5° |
| N2 | C13 | H5 | 110.3° | 115.6° |
| C13 | N2 | H10 | 103.0° | 120.0° |
| C13 | C15 | C14 | 59.9° | 60.0° |
| C15 | C13 | C14 | 60.2° | 60.0° |
| C15 | C13 | H5 | 109.8° | 117.5° |
| C13 | C15 | H6 | 112.0° | 117.5° |
| C15 | C14 | C13 | 59.9° | 60.0° |
| C14 | C15 | H6 | 111.9° | 117.5° |
| C15 | C14 | H8 | 120.0° | 117.5° |
| C15 | C14 | H9 | 120.0° | 117.4° |
| C14 | C13 | H5 | 109.8° | 117.4° |
| C13 | C14 | H8 | 120.0° | 117.5° |
| C13 | C14 | H9 | 120.0° | 117.5° |
| H3 | C7 | H4 | 109.4° | 109.4° |
| H8 | C14 | H9 | 109.5° | 115.6° |
| H13 | C | H14 | 109.5° | 109.5° |
| H13 | C | H15 | 109.5° | 109.4° |
| H14 | C | H15 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| N | C3 | C2 | H16 | 180.0° | 179.4° |
| C3 | N | C4 | C5 | 1.3° | 0.0° |
| N | C3 | C2 | C1 | 0.5° | 0.8° |
| C3 | N | C4 | H2 | 178.7° | 179.7° |
| N | C3 | C2 | H17 | 179.5° | 179.9° |
| C4 | N | C3 | C2 | 0.8° | 0.6° |
| N | C4 | C5 | H2 | 180.0° | 179.7° |
| N | C4 | C5 | C1 | 0.5° | 0.3° |
| N | C4 | C5 | N1 | 175.3° | 179.8° |
| C4 | N | C3 | H16 | 179.2° | 180.0° |
| C3 | C2 | C1 | H17 | 180.0° | 179.3° |
| C3 | C2 | C1 | C5 | 1.2° | 0.5° |
| C3 | C2 | C1 | C | 175.6° | 179.5° |
| C4 | C5 | C1 | C2 | 0.8° | 0.1° |
| C4 | C5 | C1 | N1 | 175.9° | 179.9° |
| C4 | C5 | C1 | C | 176.0° | 180.0° |
| C4 | C5 | N1 | C6 | 70.0° | 24.7° |
| C4 | C5 | N1 | H1 | 110.0° | 154.9° |
| C2 | C1 | C5 | C | 176.8° | 179.9° |
| C2 | C1 | C5 | N1 | 176.6° | 180.0° |
| C2 | C1 | C | H13 | 91.6° | 90.0° |
| C2 | C1 | C | H14 | 148.4° | 30.1° |
| C2 | C1 | C | H15 | 28.4° | 150.1° |
| C1 | C2 | C3 | H16 | 179.5° | 179.8° |
| C1 | C5 | N1 | C6 | 105.8° | 155.2° |
| C1 | C5 | N1 | H1 | 74.2° | 25.2° |
| C1 | C5 | C4 | H2 | 179.5° | 180.0° |
| C5 | C1 | C | H13 | 91.7° | 90.0° |
| C5 | C1 | C | H14 | 28.3° | 150.0° |
| C5 | C1 | C | H15 | 148.3° | 30.0° |
| C5 | C1 | C2 | H17 | 178.8° | 179.7° |
| N1 | C5 | C1 | C | 0.2° | 0.1° |
| C5 | N1 | C6 | H1 | 180.0° | 179.7° |
| C5 | N1 | C6 | O | 7.4° | 5.7° |
| C5 | N1 | C6 | C7 | 172.2° | 174.3° |
| N1 | C5 | C4 | H2 | 4.7° | 0.1° |
| C1 | C | H13 | H14 | 120.0° | 120.0° |
| C1 | C | H13 | H15 | 120.0° | 120.0° |
| C1 | C | H14 | H15 | 120.0° | 120.0° |
| C | C1 | C2 | H17 | 4.4° | 0.2° |
| N1 | C6 | O | C7 | 179.6° | 180.0° |
| N1 | C6 | C7 | C8 | 146.4° | 180.0° |
| N1 | C6 | C7 | H3 | 26.0° | 60.0° |
| N1 | C6 | C7 | H4 | 93.1° | 60.0° |
| O | C6 | C7 | C8 | 34.0° | 0.0° |
| O | C6 | N1 | H1 | 172.6° | 174.7° |
| O | C6 | C7 | H3 | 154.4° | 120.0° |
| O | C6 | C7 | H4 | 86.5° | 120.0° |
| C6 | C7 | C8 | H3 | 120.5° | 120.0° |
| C6 | C7 | C8 | H4 | 120.5° | 120.0° |
| C6 | C7 | C8 | C9 | 86.2° | 90.3° |
| C6 | C7 | C8 | C17 | 96.9° | 90.0° |
| C7 | C6 | N1 | H1 | 7.8° | 5.3° |
| C6 | C7 | H3 | H4 | 118.6° | 120.0° |
| C7 | C8 | C9 | C17 | 176.9° | 179.7° |
| C7 | C8 | C9 | C10 | 176.6° | 179.8° |
| C7 | C8 | C17 | C12 | 177.6° | 180.0° |
| C8 | C7 | H3 | H4 | 118.6° | 120.0° |
| C7 | C8 | C17 | H7 | 2.4° | 0.0° |
| C7 | C8 | C9 | H12 | 3.4° | 0.0° |
| C8 | C9 | C10 | H12 | 180.0° | 179.8° |
| C8 | C9 | C10 | CL | 168.0° | 179.7° |
| C8 | C9 | C10 | C11 | 3.4° | 0.5° |
| C9 | C8 | C17 | C12 | 0.7° | 0.3° |
| C9 | C8 | C7 | H3 | 153.3° | 149.7° |
| C9 | C8 | C7 | H4 | 34.3° | 29.7° |
| C9 | C8 | C17 | H7 | 179.3° | 179.7° |
| C10 | C9 | C8 | C17 | 0.3° | 0.5° |
| C9 | C10 | CL | C11 | 171.6° | 179.7° |
| C9 | C10 | C11 | C12 | 5.3° | 0.3° |
| C9 | C10 | C11 | H11 | 174.7° | 180.0° |
| C8 | C17 | C12 | H7 | 180.0° | 180.0° |
| C8 | C17 | C12 | C11 | 1.2° | 0.0° |
| C8 | C17 | C12 | N2 | 177.4° | 180.0° |
| C17 | C8 | C7 | H3 | 23.5° | 30.0° |
| C17 | C8 | C7 | H4 | 142.6° | 150.0° |
| C17 | C8 | C9 | H12 | 179.7° | 179.7° |
| CL | C10 | C11 | C12 | 166.1° | 180.0° |
| CL | C10 | C11 | H11 | 13.9° | 0.2° |
| CL | C10 | C9 | H12 | 12.0° | 0.0° |
| C10 | C11 | C12 | C17 | 4.1° | 0.0° |
| C10 | C11 | C12 | H11 | 180.0° | 179.8° |
| C10 | C11 | C12 | N2 | 174.6° | 180.0° |
| C11 | C10 | C9 | H12 | 176.7° | 179.7° |
| C17 | C12 | C11 | N2 | 178.7° | 180.0° |
| C17 | C12 | N2 | C13 | 6.4° | 180.0° |
| C17 | C12 | N2 | H10 | 129.5° | 0.1° |
| C17 | C12 | C11 | H11 | 175.8° | 179.8° |
| F1 | C16 | F2 | F | 113.3° | 120.0° |
| F1 | C16 | F2 | C15 | 123.6° | 120.0° |
| F1 | C16 | F | C15 | 123.2° | 120.0° |
| F1 | C16 | C15 | C13 | 92.9° | 60.0° |
| F1 | C16 | C15 | C14 | 165.4° | 8.7° |
| F1 | C16 | C15 | H6 | 63.9° | 154.3° |
| C11 | C12 | N2 | C13 | 172.3° | 0.1° |
| C11 | C12 | C17 | H7 | 178.8° | 180.0° |
| C11 | C12 | N2 | H10 | 49.2° | 180.0° |
| F2 | C16 | F | C15 | 123.4° | 120.0° |
| F2 | C16 | C15 | C13 | 27.3° | 60.0° |
| F2 | C16 | C15 | C14 | 45.2° | 128.6° |
| F2 | C16 | C15 | H6 | 175.9° | 85.7° |
| C12 | N2 | C13 | H10 | 123.1° | 179.9° |
| C12 | N2 | C13 | C15 | 44.7° | 154.9° |
| C12 | N2 | C13 | C14 | 120.5° | 136.4° |
| C12 | N2 | C13 | H5 | 111.4° | 9.2° |
| N2 | C12 | C17 | H7 | 2.6° | 0.0° |
| N2 | C12 | C11 | H11 | 5.4° | 0.2° |
| F | C16 | C15 | C13 | 147.4° | 180.0° |
| F | C16 | C15 | C14 | 74.9° | 111.3° |
| F | C16 | C15 | H6 | 55.8° | 34.3° |
| C16 | C15 | C13 | N2 | 2.0° | 0.1° |
| C16 | C15 | C13 | C14 | 99.8° | 107.5° |
| C16 | C15 | C13 | H6 | 156.8° | 145.0° |
| C16 | C15 | C14 | H6 | 130.7° | 145.0° |
| C16 | C15 | C13 | H5 | 158.2° | 145.1° |
| C16 | C15 | C14 | H8 | 16.3° | 145.0° |
| C16 | C15 | C14 | H9 | 124.8° | 0.1° |
| N2 | C13 | C15 | C14 | 101.8° | 107.5° |
| N2 | C13 | C15 | H5 | 156.2° | 145.1° |
| N2 | C13 | C14 | H5 | 128.3° | 144.9° |
| N2 | C13 | C15 | H6 | 154.9° | 145.1° |
| N2 | C13 | C14 | H8 | 20.2° | 145.0° |
| N2 | C13 | C14 | H9 | 120.8° | 0.1° |
| C13 | C15 | C14 | H6 | 103.5° | 107.5° |
| C15 | C13 | C14 | H5 | 102.0° | 107.5° |
| C13 | C15 | C14 | H8 | 109.4° | 107.5° |
| C13 | C15 | C14 | H9 | 109.4° | 107.5° |
| C15 | C13 | N2 | H10 | 167.7° | 25.0° |
| C15 | C14 | H8 | H9 | 144.8° | 145.7° |
| C13 | C14 | H8 | H9 | 144.8° | 145.7° |
| C14 | C13 | N2 | H10 | 116.4° | 43.7° |
| H5 | C13 | C15 | H6 | 1.3° | 0.0° |
| H5 | C13 | C14 | H8 | 148.5° | 0.1° |
| H5 | C13 | C14 | H9 | 7.4° | 145.0° |
| H5 | C13 | N2 | H10 | 11.6° | 170.7° |
| H6 | C15 | C14 | H8 | 147.0° | 0.0° |
| H6 | C15 | C14 | H9 | 5.9° | 145.0° |
| H13 | C | H14 | H15 | 120.0° | 120.0° |
| H16 | C3 | C2 | H17 | 0.5° | 0.5° |
