3NE
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C6 | C4 | doub | 1.39Å | 1.38Å | Aromatic |
| C4 | C7 | sing | 1.38Å | 1.37Å | Aromatic |
| C4 | H4 | sing | 1.08Å | 1.08Å | |
| C9 | C5 | sing | 1.41Å | 1.39Å | |
| C5 | C8 | doub | 1.36Å | 1.38Å | |
| C5 | H5 | sing | 1.08Å | 1.08Å | |
| C11 | C6 | sing | 1.48Å | 1.46Å | Aromatic |
| C6 | C2 | sing | 1.39Å | 1.38Å | Aromatic |
| C7 | C3 | doub | 1.38Å | 1.37Å | Aromatic |
| C7 | C13 | sing | 1.51Å | 1.49Å | |
| C10 | C8 | sing | 1.41Å | 1.40Å | |
| C8 | C14 | sing | 1.51Å | 1.48Å | |
| C12 | C10 | doub | 1.40Å | 1.39Å | Aromatic |
| C10 | C11 | sing | 1.47Å | 1.44Å | Aromatic |
| C13 | F21 | sing | 1.40Å | 1.37Å | |
| C13 | F20 | sing | 1.40Å | 1.36Å | |
| C13 | F19 | sing | 1.40Å | 1.34Å | |
| C2 | C1 | doub | 1.38Å | 1.38Å | Aromatic |
| C1 | C3 | sing | 1.38Å | 1.35Å | Aromatic |
| C1 | H1 | sing | 1.08Å | 1.08Å | |
| C2 | H2 | sing | 1.08Å | 1.08Å | |
| C3 | H3 | sing | 1.08Å | 1.08Å | |
| N16 | C9 | sing | 1.35Å | 1.33Å | |
| O18 | C9 | doub | 1.22Å | 1.36Å | |
| N17 | C11 | doub | 1.31Å | 1.33Å | Aromatic |
| N16 | C12 | sing | 1.37Å | 1.36Å | |
| N15 | C12 | sing | 1.36Å | 1.38Å | Aromatic |
| C14 | F23 | sing | 1.40Å | 1.36Å | |
| C14 | F22 | sing | 1.40Å | 1.34Å | |
| C14 | F24 | sing | 1.40Å | 1.33Å | |
| N15 | N17 | sing | 1.40Å | 1.32Å | Aromatic |
| N16 | HN16 | sing | 0.97Å | 1.00Å | |
| N15 | HN15 | sing | 0.97Å | 1.00Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C6 | C4 | C7 | 117.8° | 119.9° |
| C6 | C4 | H4 | 121.1° | 120.1° |
| C4 | C6 | C11 | 119.8° | 120.2° |
| C4 | C6 | C2 | 118.0° | 119.8° |
| C7 | C4 | H4 | 121.1° | 120.1° |
| C4 | C7 | C3 | 124.2° | 120.1° |
| C4 | C7 | C13 | 120.7° | 119.9° |
| C9 | C5 | C8 | 120.2° | 119.9° |
| C9 | C5 | H5 | 119.9° | 120.1° |
| C5 | C9 | N16 | 129.3° | 120.9° |
| C5 | C9 | O18 | 115.7° | 119.6° |
| C8 | C5 | H5 | 119.9° | 120.0° |
| C5 | C8 | C10 | 115.3° | 119.1° |
| C5 | C8 | C14 | 120.9° | 120.5° |
| C11 | C6 | C2 | 122.2° | 120.1° |
| C6 | C11 | C10 | 134.7° | 126.4° |
| C6 | C11 | N17 | 114.1° | 126.4° |
| C6 | C2 | C1 | 123.0° | 119.8° |
| C6 | C2 | H2 | 118.5° | 120.1° |
| C3 | C7 | C13 | 115.1° | 119.9° |
| C7 | C3 | C1 | 117.9° | 120.3° |
| C7 | C3 | H3 | 121.1° | 119.9° |
| C7 | C13 | F21 | 124.7° | 109.4° |
| C7 | C13 | F20 | 108.3° | 109.5° |
| C7 | C13 | F19 | 107.9° | 109.5° |
| C10 | C8 | C14 | 123.8° | 120.4° |
| C8 | C10 | C12 | 116.9° | 119.8° |
| C8 | C10 | C11 | 137.8° | 133.7° |
| C8 | C14 | F23 | 117.0° | 109.4° |
| C8 | C14 | F22 | 117.5° | 109.5° |
| C8 | C14 | F24 | 110.5° | 109.4° |
| C12 | C10 | C11 | 105.3° | 106.5° |
| C10 | C12 | N16 | 131.3° | 119.7° |
| C10 | C12 | N15 | 103.1° | 107.3° |
| C10 | C11 | N17 | 111.1° | 107.1° |
| F21 | C13 | F20 | 101.4° | 109.5° |
| F21 | C13 | F19 | 105.0° | 109.5° |
| F20 | C13 | F19 | 108.8° | 109.5° |
| C2 | C1 | C3 | 119.1° | 120.1° |
| C2 | C1 | H1 | 120.4° | 119.9° |
| C1 | C2 | H2 | 118.5° | 120.0° |
| C3 | C1 | H1 | 120.4° | 119.9° |
| C1 | C3 | H3 | 121.0° | 119.9° |
| N16 | C9 | O18 | 115.0° | 119.5° |
| C9 | N16 | C12 | 107.0° | 120.6° |
| C9 | N16 | HN16 | 126.5° | 119.7° |
| C11 | N17 | N15 | 104.1° | 109.6° |
| N16 | C12 | N15 | 125.5° | 133.0° |
| C12 | N16 | HN16 | 126.5° | 119.7° |
| C12 | N15 | N17 | 116.4° | 109.5° |
| C12 | N15 | HN15 | 121.8° | 125.2° |
| F23 | C14 | F22 | 107.5° | 109.5° |
| F23 | C14 | F24 | 100.7° | 109.5° |
| F22 | C14 | F24 | 101.2° | 109.5° |
| N17 | N15 | HN15 | 121.8° | 125.2° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C6 | C4 | C7 | H4 | 180.0° | 179.7° |
| C4 | C6 | C11 | C2 | 177.6° | 180.0° |
| C6 | C4 | C7 | C3 | 1.1° | 0.3° |
| C6 | C4 | C7 | C13 | 178.3° | 179.8° |
| C4 | C6 | C11 | C10 | 44.7° | 126.3° |
| C4 | C6 | C2 | C1 | 2.1° | 0.1° |
| C4 | C6 | C2 | H2 | 177.9° | 180.0° |
| C4 | C6 | C11 | N17 | 130.3° | 53.6° |
| C7 | C4 | C6 | C11 | 178.5° | 180.0° |
| C7 | C4 | C6 | C2 | 0.7° | 0.0° |
| C4 | C7 | C3 | C13 | 179.4° | 180.0° |
| C4 | C7 | C13 | F21 | 0.6° | 90.0° |
| C4 | C7 | C13 | F20 | 119.4° | 30.0° |
| C4 | C7 | C13 | F19 | 123.1° | 150.0° |
| C4 | C7 | C3 | C1 | 1.6° | 0.5° |
| C4 | C7 | C3 | H3 | 178.4° | 180.0° |
| H4 | C4 | C6 | C11 | 1.5° | 0.3° |
| H4 | C4 | C6 | C2 | 179.3° | 179.7° |
| H4 | C4 | C7 | C3 | 178.9° | 180.0° |
| H4 | C4 | C7 | C13 | 1.7° | 0.1° |
| C9 | C5 | C8 | H5 | 180.0° | 179.6° |
| C9 | C5 | C8 | C10 | 0.9° | 0.3° |
| C9 | C5 | C8 | C14 | 179.5° | 179.7° |
| C5 | C9 | N16 | O18 | 179.9° | 180.0° |
| C5 | C9 | N16 | C12 | 0.7° | 0.4° |
| C5 | C9 | N16 | HN16 | 179.3° | 179.9° |
| C5 | C8 | C10 | C14 | 178.6° | 179.9° |
| C5 | C8 | C10 | C12 | 1.1° | 0.1° |
| C5 | C8 | C10 | C11 | 179.3° | 180.0° |
| C8 | C5 | C9 | N16 | 0.1° | 0.1° |
| C8 | C5 | C9 | O18 | 180.0° | 179.9° |
| C5 | C8 | C14 | F23 | 146.2° | 21.6° |
| C5 | C8 | C14 | F22 | 16.0° | 141.7° |
| C5 | C8 | C14 | F24 | 99.4° | 98.3° |
| H5 | C5 | C8 | C10 | 179.1° | 179.9° |
| H5 | C5 | C8 | C14 | 0.5° | 0.2° |
| H5 | C5 | C9 | N16 | 179.9° | 179.7° |
| H5 | C5 | C9 | O18 | 0.0° | 0.3° |
| C6 | C11 | C10 | C8 | 7.5° | 0.1° |
| C6 | C11 | C10 | C12 | 174.2° | 179.9° |
| C6 | C11 | C10 | N17 | 175.1° | 179.9° |
| C11 | C6 | C2 | C1 | 179.8° | 180.0° |
| C11 | C6 | C2 | H2 | 0.2° | 0.0° |
| C6 | C11 | N17 | N15 | 175.6° | 179.9° |
| C2 | C6 | C11 | C10 | 137.6° | 53.6° |
| C6 | C2 | C1 | H2 | 180.0° | 180.0° |
| C6 | C2 | C1 | C3 | 1.6° | 0.3° |
| C6 | C2 | C1 | H1 | 178.4° | 179.7° |
| C2 | C6 | C11 | N17 | 47.3° | 126.5° |
| C3 | C7 | C13 | F21 | 178.8° | 90.0° |
| C3 | C7 | C13 | F20 | 60.1° | 150.0° |
| C3 | C7 | C13 | F19 | 57.4° | 30.0° |
| C7 | C3 | C1 | C2 | 0.2° | 0.6° |
| C7 | C3 | C1 | H3 | 180.0° | 179.5° |
| C7 | C3 | C1 | H1 | 179.7° | 179.9° |
| C7 | C13 | F21 | F20 | 121.9° | 120.0° |
| C7 | C13 | F21 | F19 | 125.0° | 120.0° |
| C7 | C13 | F20 | F19 | 117.0° | 120.0° |
| C13 | C7 | C3 | C1 | 177.8° | 179.5° |
| C13 | C7 | C3 | H3 | 2.1° | 0.0° |
| C8 | C10 | C12 | C11 | 178.7° | 180.0° |
| C8 | C10 | C11 | N17 | 177.4° | 180.0° |
| C8 | C10 | C12 | N16 | 0.5° | 0.5° |
| C8 | C10 | C12 | N15 | 178.0° | 180.0° |
| C10 | C8 | C14 | F23 | 35.4° | 158.3° |
| C10 | C8 | C14 | F22 | 165.6° | 38.2° |
| C10 | C8 | C14 | F24 | 79.1° | 81.8° |
| C14 | C8 | C10 | C12 | 179.7° | 180.0° |
| C14 | C8 | C10 | C11 | 2.1° | 0.1° |
| C8 | C14 | F23 | F22 | 134.8° | 120.0° |
| C8 | C14 | F23 | F24 | 119.8° | 120.0° |
| C8 | C14 | F22 | F24 | 120.4° | 120.0° |
| C10 | C12 | N16 | C9 | 0.4° | 0.7° |
| C12 | C10 | C11 | N17 | 0.9° | 0.0° |
| C10 | C12 | N16 | N15 | 178.2° | 179.4° |
| C10 | C12 | N15 | N17 | 0.4° | 0.0° |
| C10 | C12 | N16 | HN16 | 179.5° | 179.8° |
| C10 | C12 | N15 | HN15 | 179.6° | 180.0° |
| C11 | C10 | C12 | N16 | 179.2° | 179.5° |
| C11 | C10 | C12 | N15 | 0.8° | 0.0° |
| C10 | C11 | N17 | N15 | 0.6° | 0.0° |
| F21 | C13 | F20 | F19 | 110.3° | 120.0° |
| C2 | C1 | C3 | H1 | 180.0° | 179.4° |
| C2 | C1 | C3 | H3 | 179.8° | 180.0° |
| C3 | C1 | C2 | H2 | 178.4° | 179.7° |
| H1 | C1 | C2 | H2 | 1.6° | 0.3° |
| H1 | C1 | C3 | H3 | 0.3° | 0.6° |
| C9 | N16 | C12 | HN16 | 180.0° | 179.5° |
| C9 | N16 | C12 | N15 | 178.6° | 179.9° |
| O18 | C9 | N16 | C12 | 179.4° | 179.5° |
| O18 | C9 | N16 | HN16 | 0.6° | 0.0° |
| C11 | N17 | N15 | C12 | 0.1° | 0.0° |
| C11 | N17 | N15 | HN15 | 179.9° | 180.0° |
| N16 | C12 | N15 | N17 | 179.0° | 179.4° |
| N16 | C12 | N15 | HN15 | 1.0° | 0.5° |
| C12 | N15 | N17 | HN15 | 180.0° | 180.0° |
| N15 | C12 | N16 | HN16 | 1.4° | 0.4° |
| F23 | C14 | F22 | F24 | 105.1° | 120.0° |
