2B3
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| F2 | C17 | sing | 1.40Å | 1.31Å | |
| O3 | C14 | doub | 1.22Å | 1.22Å | |
| F1 | C17 | sing | 1.40Å | 1.28Å | |
| C17 | F3 | sing | 1.40Å | 1.32Å | |
| C17 | C16 | sing | 1.53Å | 1.51Å | |
| C12 | C13 | doub | 1.37Å | 1.39Å | Aromatic |
| C12 | C11 | sing | 1.40Å | 1.36Å | Aromatic |
| C14 | C11 | sing | 1.48Å | 1.50Å | |
| C14 | N3 | sing | 1.35Å | 1.32Å | |
| C15 | C16 | sing | 1.53Å | 1.52Å | |
| C15 | N3 | sing | 1.47Å | 1.44Å | |
| C13 | C8 | sing | 1.40Å | 1.40Å | Aromatic |
| C11 | C10 | doub | 1.40Å | 1.39Å | Aromatic |
| O2 | S1 | doub | 1.42Å | 1.44Å | |
| N2 | C5 | doub | 1.29Å | 1.34Å | Aromatic |
| N2 | C6 | sing | 1.33Å | 1.39Å | Aromatic |
| C4 | C5 | sing | 1.51Å | 1.52Å | |
| C4 | N1 | sing | 1.47Å | 1.46Å | |
| C8 | C6 | sing | 1.48Å | 1.42Å | |
| C8 | C9 | doub | 1.40Å | 1.38Å | Aromatic |
| C3 | S1 | sing | 1.81Å | 1.69Å | |
| C3 | C2 | sing | 1.53Å | 1.55Å | |
| C10 | C9 | sing | 1.37Å | 1.42Å | Aromatic |
| C5 | S2 | sing | 1.71Å | 1.69Å | Aromatic |
| C6 | C7 | doub | 1.35Å | 1.41Å | Aromatic |
| N1 | S1 | sing | 1.66Å | 1.63Å | |
| S1 | O1 | doub | 1.42Å | 1.45Å | |
| C2 | C1 | sing | 1.53Å | 1.52Å | |
| C7 | S2 | sing | 1.76Å | 1.69Å | Aromatic |
| C16 | H1 | sing | 1.09Å | 1.10Å | |
| C16 | H2 | sing | 1.09Å | 1.10Å | |
| C15 | H3 | sing | 1.09Å | 1.10Å | |
| C15 | H4 | sing | 1.09Å | 1.10Å | |
| N3 | H5 | sing | 0.97Å | 1.00Å | |
| C10 | H6 | sing | 1.08Å | 1.08Å | |
| C9 | H7 | sing | 1.08Å | 1.08Å | |
| C12 | H8 | sing | 1.08Å | 1.08Å | |
| C13 | H9 | sing | 1.08Å | 1.08Å | |
| C7 | H10 | sing | 1.08Å | 1.08Å | |
| C4 | H11 | sing | 1.09Å | 1.10Å | |
| C4 | H12 | sing | 1.09Å | 1.10Å | |
| N1 | H13 | sing | 0.97Å | 1.00Å | |
| C3 | H14 | sing | 1.09Å | 1.10Å | |
| C3 | H15 | sing | 1.09Å | 1.10Å | |
| C2 | H16 | sing | 1.09Å | 1.10Å | |
| C2 | H17 | sing | 1.09Å | 1.10Å | |
| C1 | H18 | sing | 1.09Å | 1.10Å | |
| C1 | H19 | sing | 1.09Å | 1.10Å | |
| C1 | H20 | sing | 1.09Å | 1.10Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| F2 | C17 | F1 | 109.3° | 109.5° |
| F2 | C17 | F3 | 107.3° | 109.5° |
| F2 | C17 | C16 | 110.2° | 109.4° |
| O3 | C14 | C11 | 122.1° | 120.0° |
| O3 | C14 | N3 | 119.7° | 120.0° |
| F1 | C17 | F3 | 108.1° | 109.5° |
| F1 | C17 | C16 | 106.6° | 109.4° |
| F3 | C17 | C16 | 115.2° | 109.5° |
| C17 | C16 | C15 | 105.5° | 109.5° |
| C17 | C16 | H1 | 110.4° | 109.5° |
| C17 | C16 | H2 | 110.5° | 109.4° |
| C13 | C12 | C11 | 120.5° | 120.0° |
| C12 | C13 | C8 | 123.1° | 120.0° |
| C13 | C12 | H8 | 119.8° | 120.1° |
| C12 | C13 | H9 | 118.5° | 120.0° |
| C12 | C11 | C14 | 121.4° | 120.1° |
| C12 | C11 | C10 | 118.0° | 119.9° |
| C11 | C12 | H8 | 119.8° | 120.0° |
| C11 | C14 | N3 | 118.1° | 120.0° |
| C14 | C11 | C10 | 120.6° | 120.0° |
| C14 | N3 | C15 | 119.5° | 120.0° |
| C14 | N3 | H5 | 120.2° | 120.0° |
| C16 | C15 | N3 | 111.8° | 109.4° |
| C15 | C16 | H1 | 110.5° | 109.5° |
| C15 | C16 | H2 | 110.4° | 109.5° |
| C16 | C15 | H3 | 108.9° | 109.5° |
| C16 | C15 | H4 | 108.9° | 109.5° |
| N3 | C15 | H3 | 108.9° | 109.5° |
| N3 | C15 | H4 | 108.9° | 109.5° |
| C15 | N3 | H5 | 120.2° | 120.0° |
| C13 | C8 | C6 | 120.7° | 120.0° |
| C13 | C8 | C9 | 116.3° | 120.0° |
| C8 | C13 | H9 | 118.4° | 120.0° |
| C11 | C10 | C9 | 121.6° | 120.0° |
| C11 | C10 | H6 | 119.2° | 120.0° |
| O2 | S1 | C3 | 107.6° | 110.6° |
| O2 | S1 | N1 | 110.5° | 104.3° |
| O2 | S1 | O1 | 108.8° | 121.0° |
| C5 | N2 | C6 | 117.7° | 117.1° |
| N2 | C5 | C4 | 129.8° | 124.8° |
| N2 | C5 | S2 | 106.5° | 110.5° |
| N2 | C6 | C8 | 121.4° | 123.0° |
| N2 | C6 | C7 | 111.6° | 114.1° |
| C5 | C4 | N1 | 116.0° | 109.5° |
| C4 | C5 | S2 | 123.7° | 124.7° |
| C5 | C4 | H11 | 107.8° | 109.5° |
| C5 | C4 | H12 | 107.8° | 109.5° |
| C4 | N1 | S1 | 125.1° | 120.0° |
| N1 | C4 | H11 | 107.8° | 109.5° |
| N1 | C4 | H12 | 107.8° | 109.5° |
| C4 | N1 | H13 | 105.4° | 120.0° |
| C6 | C8 | C9 | 123.0° | 120.0° |
| C8 | C6 | C7 | 127.0° | 123.0° |
| C8 | C9 | C10 | 120.5° | 120.1° |
| C8 | C9 | H7 | 119.8° | 120.0° |
| S1 | C3 | C2 | 114.6° | 109.5° |
| C3 | S1 | N1 | 111.7° | 104.5° |
| C3 | S1 | O1 | 110.1° | 110.6° |
| S1 | C3 | H14 | 108.2° | 109.5° |
| S1 | C3 | H15 | 108.2° | 109.5° |
| C3 | C2 | C1 | 114.1° | 109.5° |
| C2 | C3 | H14 | 108.2° | 109.5° |
| C2 | C3 | H15 | 108.2° | 109.5° |
| C3 | C2 | H16 | 108.3° | 109.4° |
| C3 | C2 | H17 | 108.3° | 109.4° |
| C9 | C10 | H6 | 119.2° | 120.1° |
| C10 | C9 | H7 | 119.7° | 120.0° |
| C5 | S2 | C7 | 97.3° | 90.5° |
| C6 | C7 | S2 | 106.8° | 107.8° |
| C6 | C7 | H10 | 126.6° | 126.1° |
| N1 | S1 | O1 | 108.2° | 104.3° |
| S1 | N1 | H13 | 105.5° | 120.0° |
| C1 | C2 | H16 | 108.3° | 109.5° |
| C1 | C2 | H17 | 108.3° | 109.5° |
| C2 | C1 | H18 | 109.5° | 109.4° |
| C2 | C1 | H19 | 109.4° | 109.4° |
| C2 | C1 | H20 | 109.4° | 109.4° |
| S2 | C7 | H10 | 126.6° | 126.1° |
| H1 | C16 | H2 | 109.5° | 109.5° |
| H3 | C15 | H4 | 109.4° | 109.5° |
| H11 | C4 | H12 | 109.5° | 109.5° |
| H14 | C3 | H15 | 109.5° | 109.4° |
| H16 | C2 | H17 | 109.5° | 109.5° |
| H18 | C1 | H19 | 109.5° | 109.5° |
| H18 | C1 | H20 | 109.5° | 109.5° |
| H19 | C1 | H20 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| F2 | C17 | F1 | F3 | 116.5° | 120.0° |
| F2 | C17 | F1 | C16 | 119.1° | 119.9° |
| F2 | C17 | F3 | C16 | 123.1° | 120.0° |
| F2 | C17 | C16 | C15 | 40.7° | 180.0° |
| F2 | C17 | C16 | H1 | 160.1° | 60.0° |
| F2 | C17 | C16 | H2 | 78.6° | 60.0° |
| O3 | C14 | C11 | C12 | 0.8° | 179.7° |
| O3 | C14 | C11 | N3 | 177.8° | 180.0° |
| O3 | C14 | N3 | C15 | 13.3° | 0.0° |
| O3 | C14 | C11 | C10 | 178.9° | 0.1° |
| O3 | C14 | N3 | H5 | 166.7° | 180.0° |
| F1 | C17 | F3 | C16 | 119.1° | 120.0° |
| F1 | C17 | C16 | C15 | 159.3° | 60.1° |
| F1 | C17 | C16 | H1 | 81.4° | 60.0° |
| F1 | C17 | C16 | H2 | 39.9° | 180.0° |
| F3 | C17 | C16 | C15 | 80.8° | 60.0° |
| F3 | C17 | C16 | H1 | 38.6° | 180.0° |
| F3 | C17 | C16 | H2 | 159.8° | 60.0° |
| C17 | C16 | C15 | H1 | 119.3° | 120.1° |
| C17 | C16 | C15 | H2 | 119.4° | 119.9° |
| C17 | C16 | C15 | N3 | 161.2° | 180.0° |
| C17 | C16 | H1 | H2 | 121.9° | 120.0° |
| C17 | C16 | C15 | H3 | 40.8° | 60.0° |
| C17 | C16 | C15 | H4 | 78.4° | 60.1° |
| C13 | C12 | C11 | H8 | 180.0° | 180.0° |
| C13 | C12 | C11 | C14 | 179.9° | 180.0° |
| C12 | C13 | C8 | H9 | 180.0° | 180.0° |
| C13 | C12 | C11 | C10 | 0.5° | 0.2° |
| C12 | C13 | C8 | C6 | 179.5° | 180.0° |
| C12 | C13 | C8 | C9 | 1.2° | 0.3° |
| C12 | C11 | C14 | C10 | 179.6° | 179.8° |
| C12 | C11 | C14 | N3 | 177.1° | 0.3° |
| C11 | C12 | C13 | C8 | 0.7° | 0.0° |
| C12 | C11 | C10 | C9 | 1.2° | 0.2° |
| C12 | C11 | C10 | H6 | 178.8° | 179.8° |
| C11 | C12 | C13 | H9 | 179.3° | 180.0° |
| C11 | C14 | N3 | C15 | 168.8° | 180.0° |
| C14 | C11 | C10 | C9 | 179.1° | 180.0° |
| C11 | C14 | N3 | H5 | 11.2° | 0.0° |
| C14 | C11 | C10 | H6 | 0.9° | 0.0° |
| C14 | C11 | C12 | H8 | 0.1° | 0.0° |
| C14 | N3 | C15 | C16 | 102.8° | 180.0° |
| C14 | N3 | C15 | H5 | 180.0° | 180.0° |
| N3 | C14 | C11 | C10 | 3.3° | 180.0° |
| C14 | N3 | C15 | H3 | 17.6° | 60.0° |
| C14 | N3 | C15 | H4 | 136.8° | 60.0° |
| C16 | C15 | N3 | H3 | 120.4° | 120.0° |
| C16 | C15 | N3 | H4 | 120.4° | 120.0° |
| C15 | C16 | H1 | H2 | 121.8° | 120.0° |
| C16 | C15 | H3 | H4 | 118.9° | 120.0° |
| C16 | C15 | N3 | H5 | 77.2° | 0.0° |
| N3 | C15 | C16 | H1 | 79.4° | 60.0° |
| N3 | C15 | C16 | H2 | 41.8° | 60.0° |
| N3 | C15 | H3 | H4 | 118.9° | 120.0° |
| C13 | C8 | C6 | N2 | 0.9° | 0.3° |
| C13 | C8 | C6 | C9 | 179.3° | 179.7° |
| C13 | C8 | C9 | C10 | 0.4° | 0.3° |
| C13 | C8 | C6 | C7 | 179.3° | 180.0° |
| C13 | C8 | C9 | H7 | 179.6° | 179.8° |
| C8 | C13 | C12 | H8 | 179.3° | 180.0° |
| C11 | C10 | C9 | C8 | 0.8° | 0.1° |
| C11 | C10 | C9 | H6 | 180.0° | 180.0° |
| C11 | C10 | C9 | H7 | 179.2° | 180.0° |
| C10 | C11 | C12 | H8 | 179.5° | 179.7° |
| O2 | S1 | N1 | C4 | 0.8° | 51.1° |
| O2 | S1 | C3 | N1 | 121.4° | 111.6° |
| O2 | S1 | C3 | O1 | 118.4° | 136.7° |
| O2 | S1 | C3 | C2 | 157.6° | 68.3° |
| O2 | S1 | N1 | O1 | 119.0° | 127.8° |
| O2 | S1 | N1 | H13 | 122.9° | 128.9° |
| O2 | S1 | C3 | H14 | 36.9° | 51.7° |
| O2 | S1 | C3 | H15 | 81.6° | 171.6° |
| N2 | C5 | C4 | S2 | 178.7° | 179.9° |
| N2 | C5 | C4 | N1 | 160.6° | 90.0° |
| C5 | N2 | C6 | C8 | 179.7° | 180.0° |
| C5 | N2 | C6 | C7 | 1.8° | 0.3° |
| N2 | C5 | S2 | C7 | 1.3° | 0.1° |
| N2 | C5 | C4 | H11 | 39.7° | 150.0° |
| N2 | C5 | C4 | H12 | 78.4° | 30.0° |
| C6 | N2 | C5 | C4 | 179.1° | 180.0° |
| N2 | C6 | C8 | C7 | 178.4° | 179.7° |
| N2 | C6 | C8 | C9 | 179.7° | 180.0° |
| C6 | N2 | C5 | S2 | 2.0° | 0.1° |
| N2 | C6 | C7 | S2 | 0.6° | 0.3° |
| N2 | C6 | C7 | H10 | 179.4° | 179.7° |
| C5 | C4 | N1 | H11 | 120.9° | 120.0° |
| C5 | C4 | N1 | H12 | 120.9° | 120.0° |
| C5 | C4 | N1 | S1 | 84.2° | 165.0° |
| C4 | C5 | S2 | C7 | 179.7° | 179.9° |
| C5 | C4 | H11 | H12 | 117.0° | 120.0° |
| C5 | C4 | N1 | H13 | 153.6° | 15.0° |
| C4 | N1 | S1 | C3 | 118.9° | 65.0° |
| N1 | C4 | C5 | S2 | 20.6° | 89.9° |
| C4 | N1 | S1 | H13 | 122.1° | 180.0° |
| C4 | N1 | S1 | O1 | 119.8° | 178.9° |
| N1 | C4 | H11 | H12 | 117.0° | 120.0° |
| C6 | C8 | C9 | C10 | 179.8° | 180.0° |
| C8 | C6 | C7 | S2 | 179.1° | 180.0° |
| C6 | C8 | C9 | H7 | 0.2° | 0.0° |
| C6 | C8 | C13 | H9 | 0.5° | 0.0° |
| C8 | C6 | C7 | H10 | 0.9° | 0.0° |
| C8 | C9 | C10 | H7 | 180.0° | 179.9° |
| C9 | C8 | C6 | C7 | 1.4° | 0.2° |
| C8 | C9 | C10 | H6 | 179.2° | 180.0° |
| C9 | C8 | C13 | H9 | 178.8° | 179.8° |
| S1 | C3 | C2 | H14 | 120.8° | 120.0° |
| S1 | C3 | C2 | H15 | 120.8° | 120.1° |
| C3 | S1 | N1 | O1 | 121.3° | 116.1° |
| S1 | C3 | C2 | C1 | 93.0° | 180.0° |
| C3 | S1 | N1 | H13 | 3.2° | 115.0° |
| S1 | C3 | H14 | H15 | 117.7° | 120.0° |
| S1 | C3 | C2 | H16 | 146.3° | 60.0° |
| S1 | C3 | C2 | H17 | 27.6° | 59.9° |
| C2 | C3 | S1 | N1 | 81.0° | 180.0° |
| C2 | C3 | S1 | O1 | 39.2° | 68.4° |
| C3 | C2 | C1 | H16 | 120.7° | 119.9° |
| C3 | C2 | C1 | H17 | 120.7° | 120.0° |
| C2 | C3 | H14 | H15 | 117.6° | 120.0° |
| C3 | C2 | H16 | H17 | 117.9° | 119.9° |
| C3 | C2 | C1 | H18 | 180.0° | 180.0° |
| C3 | C2 | C1 | H19 | 60.0° | 60.0° |
| C3 | C2 | C1 | H20 | 60.0° | 60.0° |
| C5 | S2 | C7 | C6 | 0.4° | 0.2° |
| C5 | S2 | C7 | H10 | 179.6° | 179.8° |
| S2 | C5 | C4 | H11 | 141.6° | 30.1° |
| S2 | C5 | C4 | H12 | 100.3° | 150.1° |
| C6 | C7 | S2 | H10 | 180.0° | 180.0° |
| S1 | N1 | C4 | H11 | 36.7° | 45.0° |
| S1 | N1 | C4 | H12 | 154.8° | 75.0° |
| N1 | S1 | C3 | H14 | 158.3° | 60.0° |
| N1 | S1 | C3 | H15 | 39.8° | 60.0° |
| O1 | S1 | N1 | H13 | 118.1° | 1.1° |
| O1 | S1 | C3 | H14 | 81.5° | 171.6° |
| O1 | S1 | C3 | H15 | 160.0° | 51.7° |
| C1 | C2 | C3 | H14 | 27.7° | 60.0° |
| C1 | C2 | C3 | H15 | 146.2° | 59.9° |
| C1 | C2 | H16 | H17 | 117.9° | 120.1° |
| C2 | C1 | H18 | H19 | 120.0° | 120.0° |
| C2 | C1 | H18 | H20 | 120.0° | 120.0° |
| C2 | C1 | H19 | H20 | 120.0° | 120.0° |
| H1 | C16 | C15 | H3 | 160.2° | 180.0° |
| H1 | C16 | C15 | H4 | 40.9° | 60.0° |
| H2 | C16 | C15 | H3 | 78.6° | 60.0° |
| H2 | C16 | C15 | H4 | 162.2° | 180.0° |
| H3 | C15 | N3 | H5 | 162.5° | 120.0° |
| H4 | C15 | N3 | H5 | 43.2° | 120.0° |
| H6 | C10 | C9 | H7 | 0.8° | 0.0° |
| H8 | C12 | C13 | H9 | 0.7° | 0.1° |
| H11 | C4 | N1 | H13 | 85.4° | 135.0° |
| H12 | C4 | N1 | H13 | 32.7° | 105.0° |
| H14 | C3 | C2 | H16 | 93.0° | 180.0° |
| H14 | C3 | C2 | H17 | 148.4° | 60.1° |
| H15 | C3 | C2 | H16 | 25.5° | 60.1° |
| H15 | C3 | C2 | H17 | 93.2° | 180.0° |
| H16 | C2 | C1 | H18 | 59.3° | 60.0° |
| H16 | C2 | C1 | H19 | 179.3° | 180.0° |
| H16 | C2 | C1 | H20 | 60.7° | 59.9° |
| H17 | C2 | C1 | H18 | 59.3° | 60.0° |
| H17 | C2 | C1 | H19 | 60.7° | 60.0° |
| H17 | C2 | C1 | H20 | 179.3° | 180.0° |
| H18 | C1 | H19 | H20 | 120.0° | 120.1° |
