1NE
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C1 | N2 | sing | 1.46Å | 1.46Å | |
| N2 | C3 | sing | 1.46Å | 1.45Å | |
| N2 | C4 | sing | 1.35Å | 1.32Å | |
| C4 | O5 | doub | 1.22Å | 1.23Å | |
| C4 | C6 | sing | 1.48Å | 1.49Å | |
| C6 | C7 | sing | 1.40Å | 1.41Å | Aromatic |
| C6 | C11 | doub | 1.40Å | 1.40Å | Aromatic |
| C7 | C8 | doub | 1.38Å | 1.37Å | Aromatic |
| C8 | C9 | sing | 1.39Å | 1.40Å | Aromatic |
| C9 | C10 | doub | 1.39Å | 1.40Å | Aromatic |
| C9 | N12 | sing | 1.40Å | 1.42Å | Aromatic |
| C10 | C11 | sing | 1.38Å | 1.37Å | Aromatic |
| N12 | N13 | sing | 1.40Å | 1.43Å | Aromatic |
| N12 | C20 | sing | 1.35Å | 1.43Å | Aromatic |
| N13 | C14 | doub | 1.31Å | 1.35Å | Aromatic |
| C14 | C15 | sing | 1.39Å | 1.33Å | Aromatic |
| C14 | C21 | sing | 1.51Å | 1.50Å | |
| C15 | C16 | sing | 1.51Å | 1.53Å | |
| C15 | C20 | doub | 1.36Å | 1.51Å | Aromatic |
| C16 | C17 | sing | 1.53Å | 1.52Å | |
| C17 | C18 | sing | 1.53Å | 1.55Å | |
| C18 | C19 | sing | 1.53Å | 1.52Å | |
| C19 | C20 | sing | 1.51Å | 1.58Å | |
| C21 | F22 | sing | 1.40Å | 1.31Å | |
| C21 | F23 | sing | 1.40Å | 1.30Å | |
| C21 | F24 | sing | 1.40Å | 1.30Å | |
| C1 | H11C | sing | 1.09Å | 1.10Å | |
| C1 | H12C | sing | 1.09Å | 1.10Å | |
| C1 | H13C | sing | 1.09Å | 1.10Å | |
| C3 | H31C | sing | 1.09Å | 1.10Å | |
| C3 | H32C | sing | 1.09Å | 1.10Å | |
| C3 | H33C | sing | 1.09Å | 1.10Å | |
| C7 | H7 | sing | 1.08Å | 1.08Å | |
| C11 | H11 | sing | 1.08Å | 1.08Å | |
| C8 | H8 | sing | 1.08Å | 1.08Å | |
| C10 | H10 | sing | 1.08Å | 1.08Å | |
| C16 | H161 | sing | 1.09Å | 1.10Å | |
| C16 | H162 | sing | 1.09Å | 1.10Å | |
| C17 | H171 | sing | 1.09Å | 1.10Å | |
| C17 | H172 | sing | 1.09Å | 1.10Å | |
| C18 | H181 | sing | 1.09Å | 1.10Å | |
| C18 | H182 | sing | 1.09Å | 1.10Å | |
| C19 | H191 | sing | 1.09Å | 1.10Å | |
| C19 | H192 | sing | 1.09Å | 1.10Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C1 | N2 | C3 | 119.3° | 120.0° |
| C1 | N2 | C4 | 117.9° | 120.0° |
| N2 | C1 | H11C | 109.5° | 109.5° |
| N2 | C1 | H12C | 109.5° | 109.5° |
| N2 | C1 | H13C | 109.5° | 109.4° |
| C3 | N2 | C4 | 122.8° | 120.0° |
| N2 | C3 | H31C | 109.5° | 109.5° |
| N2 | C3 | H32C | 109.5° | 109.5° |
| N2 | C3 | H33C | 109.5° | 109.5° |
| N2 | C4 | O5 | 122.3° | 120.0° |
| N2 | C4 | C6 | 132.4° | 120.0° |
| O5 | C4 | C6 | 105.2° | 120.0° |
| C4 | C6 | C7 | 123.5° | 120.1° |
| C4 | C6 | C11 | 112.6° | 120.1° |
| C7 | C6 | C11 | 123.9° | 119.8° |
| C6 | C7 | C8 | 118.7° | 119.9° |
| C6 | C7 | H7 | 120.7° | 120.0° |
| C6 | C11 | C10 | 116.6° | 119.9° |
| C6 | C11 | H11 | 121.7° | 120.1° |
| C7 | C8 | C9 | 117.6° | 120.1° |
| C8 | C7 | H7 | 120.6° | 120.0° |
| C7 | C8 | H8 | 121.2° | 120.0° |
| C8 | C9 | C10 | 123.1° | 120.1° |
| C8 | C9 | N12 | 120.5° | 119.9° |
| C9 | C8 | H8 | 121.2° | 120.0° |
| C10 | C9 | N12 | 116.5° | 120.0° |
| C9 | C10 | C11 | 120.2° | 120.1° |
| C9 | C10 | H10 | 119.9° | 119.9° |
| C9 | N12 | N13 | 117.6° | 126.2° |
| C9 | N12 | C20 | 139.1° | 126.1° |
| C10 | C11 | H11 | 121.7° | 120.0° |
| C11 | C10 | H10 | 119.9° | 120.0° |
| N13 | N12 | C20 | 96.7° | 107.7° |
| N12 | N13 | C14 | 116.6° | 108.4° |
| N12 | C20 | C15 | 112.7° | 107.8° |
| N12 | C20 | C19 | 129.0° | 128.1° |
| N13 | C14 | C15 | 109.8° | 108.3° |
| N13 | C14 | C21 | 125.4° | 125.9° |
| C15 | C14 | C21 | 124.9° | 125.9° |
| C14 | C15 | C16 | 136.0° | 127.9° |
| C14 | C15 | C20 | 103.0° | 108.0° |
| C14 | C21 | F22 | 114.8° | 109.4° |
| C14 | C21 | F23 | 106.8° | 109.5° |
| C14 | C21 | F24 | 109.7° | 109.5° |
| C16 | C15 | C20 | 120.7° | 124.1° |
| C15 | C16 | C17 | 118.9° | 108.4° |
| C15 | C16 | H161 | 106.4° | 109.6° |
| C15 | C16 | H162 | 106.4° | 109.7° |
| C15 | C20 | C19 | 115.7° | 124.1° |
| C16 | C17 | C18 | 119.4° | 109.5° |
| C17 | C16 | H161 | 106.4° | 109.7° |
| C17 | C16 | H162 | 106.4° | 109.7° |
| C16 | C17 | H171 | 106.3° | 109.5° |
| C16 | C17 | H172 | 106.3° | 109.4° |
| C17 | C18 | C19 | 111.6° | 109.5° |
| C18 | C17 | H171 | 106.3° | 109.5° |
| C18 | C17 | H172 | 106.2° | 109.4° |
| C17 | C18 | H181 | 108.8° | 109.4° |
| C17 | C18 | H182 | 108.8° | 109.4° |
| C18 | C19 | C20 | 121.8° | 108.5° |
| C19 | C18 | H181 | 108.7° | 109.4° |
| C19 | C18 | H182 | 108.8° | 109.5° |
| C18 | C19 | H191 | 105.5° | 109.7° |
| C18 | C19 | H192 | 105.5° | 109.7° |
| C20 | C19 | H191 | 105.6° | 109.8° |
| C20 | C19 | H192 | 105.6° | 109.5° |
| F22 | C21 | F23 | 102.2° | 109.5° |
| F22 | C21 | F24 | 104.0° | 109.5° |
| F23 | C21 | F24 | 119.5° | 109.5° |
| H11C | C1 | H12C | 109.4° | 109.5° |
| H11C | C1 | H13C | 109.4° | 109.4° |
| H12C | C1 | H13C | 109.5° | 109.4° |
| H31C | C3 | H32C | 109.5° | 109.5° |
| H31C | C3 | H33C | 109.5° | 109.5° |
| H32C | C3 | H33C | 109.5° | 109.4° |
| H161 | C16 | H162 | 112.4° | 109.7° |
| H171 | C17 | H172 | 112.5° | 109.5° |
| H181 | C18 | H182 | 110.2° | 109.5° |
| H191 | C19 | H192 | 113.1° | 109.7° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C1 | N2 | C3 | C4 | 179.2° | 179.9° |
| C1 | N2 | C4 | O5 | 47.4° | 5.1° |
| C1 | N2 | C4 | C6 | 129.0° | 175.0° |
| N2 | C1 | H11C | H12C | 120.0° | 120.1° |
| N2 | C1 | H11C | H13C | 120.0° | 120.0° |
| N2 | C1 | H12C | H13C | 120.0° | 120.0° |
| C1 | N2 | C3 | H31C | 180.0° | 24.3° |
| C1 | N2 | C3 | H32C | 60.0° | 95.7° |
| C1 | N2 | C3 | H33C | 60.0° | 144.3° |
| C3 | N2 | C4 | O5 | 133.4° | 175.0° |
| C3 | N2 | C4 | C6 | 50.2° | 4.9° |
| C3 | N2 | C1 | H11C | 180.0° | 90.0° |
| C3 | N2 | C1 | H12C | 60.0° | 150.0° |
| C3 | N2 | C1 | H13C | 60.0° | 30.0° |
| N2 | C3 | H31C | H32C | 120.0° | 120.0° |
| N2 | C3 | H31C | H33C | 120.0° | 120.0° |
| N2 | C3 | H32C | H33C | 120.0° | 120.0° |
| N2 | C4 | O5 | C6 | 177.3° | 179.9° |
| N2 | C4 | C6 | C7 | 150.1° | 141.1° |
| N2 | C4 | C6 | C11 | 31.1° | 38.6° |
| C4 | N2 | C1 | H11C | 0.8° | 90.0° |
| C4 | N2 | C1 | H12C | 119.2° | 30.1° |
| C4 | N2 | C1 | H13C | 120.7° | 150.0° |
| C4 | N2 | C3 | H31C | 0.8° | 155.6° |
| C4 | N2 | C3 | H32C | 120.8° | 84.4° |
| C4 | N2 | C3 | H33C | 119.2° | 35.6° |
| O5 | C4 | C6 | C7 | 33.1° | 39.0° |
| O5 | C4 | C6 | C11 | 145.7° | 141.3° |
| C4 | C6 | C7 | C11 | 178.7° | 179.7° |
| C4 | C6 | C7 | C8 | 178.6° | 180.0° |
| C4 | C6 | C11 | C10 | 178.9° | 179.8° |
| C4 | C6 | C7 | H7 | 1.4° | 0.1° |
| C4 | C6 | C11 | H11 | 1.1° | 0.0° |
| C6 | C7 | C8 | H7 | 180.0° | 180.0° |
| C6 | C7 | C8 | C9 | 0.2° | 0.0° |
| C7 | C6 | C11 | C10 | 0.1° | 0.5° |
| C7 | C6 | C11 | H11 | 179.9° | 179.7° |
| C6 | C7 | C8 | H8 | 179.8° | 179.9° |
| C11 | C6 | C7 | C8 | 0.1° | 0.3° |
| C6 | C11 | C10 | C9 | 0.1° | 0.5° |
| C6 | C11 | C10 | H11 | 180.0° | 179.7° |
| C11 | C6 | C7 | H7 | 180.0° | 179.7° |
| C6 | C11 | C10 | H10 | 179.9° | 179.7° |
| C7 | C8 | C9 | H8 | 180.0° | 179.9° |
| C7 | C8 | C9 | C10 | 0.1° | 0.0° |
| C7 | C8 | C9 | N12 | 178.4° | 179.9° |
| C8 | C9 | C10 | N12 | 178.3° | 180.0° |
| C8 | C9 | C10 | C11 | 0.0° | 0.2° |
| C8 | C9 | N12 | N13 | 128.1° | 135.9° |
| C8 | C9 | N12 | C20 | 15.5° | 43.9° |
| C9 | C8 | C7 | H7 | 179.9° | 180.0° |
| C8 | C9 | C10 | H10 | 180.0° | 179.9° |
| C9 | C10 | C11 | H10 | 180.0° | 179.8° |
| C10 | C9 | N12 | N13 | 50.3° | 44.1° |
| C10 | C9 | N12 | C20 | 166.2° | 136.1° |
| C9 | C10 | C11 | H11 | 179.9° | 179.7° |
| C10 | C9 | C8 | H8 | 179.9° | 180.0° |
| N12 | C9 | C10 | C11 | 178.3° | 179.8° |
| C9 | N12 | N13 | C20 | 157.0° | 179.8° |
| C9 | N12 | N13 | C14 | 165.1° | 180.0° |
| C9 | N12 | C20 | C15 | 158.9° | 179.9° |
| C9 | N12 | C20 | C19 | 40.3° | 0.8° |
| N12 | C9 | C8 | H8 | 1.6° | 0.0° |
| N12 | C9 | C10 | H10 | 1.7° | 0.0° |
| N12 | N13 | C14 | C15 | 2.1° | 0.0° |
| N12 | N13 | C14 | C21 | 177.4° | 180.0° |
| N13 | N12 | C20 | C15 | 10.9° | 0.3° |
| N13 | N12 | C20 | C19 | 171.7° | 179.4° |
| C20 | N12 | N13 | C14 | 8.2° | 0.1° |
| N12 | C20 | C15 | C14 | 10.7° | 0.3° |
| N12 | C20 | C15 | C16 | 175.1° | 180.0° |
| N12 | C20 | C15 | C19 | 163.5° | 179.2° |
| N12 | C20 | C19 | C18 | 149.0° | 163.0° |
| N12 | C20 | C19 | H191 | 29.0° | 43.2° |
| N12 | C20 | C19 | H192 | 91.0° | 77.3° |
| N13 | C14 | C15 | C21 | 179.5° | 180.0° |
| N13 | C14 | C15 | C16 | 177.8° | 179.9° |
| N13 | C14 | C15 | C20 | 4.9° | 0.2° |
| N13 | C14 | C21 | F22 | 151.5° | 5.0° |
| N13 | C14 | C21 | F23 | 38.9° | 125.0° |
| N13 | C14 | C21 | F24 | 91.9° | 115.0° |
| C14 | C15 | C16 | C20 | 171.9° | 179.7° |
| C14 | C15 | C16 | C17 | 179.8° | 163.4° |
| C14 | C15 | C20 | C19 | 174.2° | 179.5° |
| C15 | C14 | C21 | F22 | 27.9° | 175.0° |
| C15 | C14 | C21 | F23 | 140.5° | 55.0° |
| C15 | C14 | C21 | F24 | 88.6° | 65.0° |
| C14 | C15 | C16 | H161 | 59.9° | 76.8° |
| C14 | C15 | C16 | H162 | 60.2° | 43.7° |
| C21 | C14 | C15 | C16 | 2.7° | 0.1° |
| C21 | C14 | C15 | C20 | 175.6° | 179.8° |
| C14 | C21 | F22 | F23 | 115.2° | 120.0° |
| C14 | C21 | F22 | F24 | 119.8° | 120.0° |
| C14 | C21 | F23 | F24 | 125.1° | 120.0° |
| C15 | C16 | C17 | H161 | 120.0° | 119.7° |
| C15 | C16 | C17 | H162 | 120.0° | 119.7° |
| C15 | C16 | C17 | C18 | 18.1° | 49.9° |
| C16 | C15 | C20 | C19 | 11.5° | 0.8° |
| C15 | C16 | H161 | H162 | 116.1° | 120.5° |
| C15 | C16 | C17 | H171 | 138.1° | 170.0° |
| C15 | C16 | C17 | H172 | 101.9° | 70.0° |
| C20 | C15 | C16 | C17 | 8.2° | 16.2° |
| C15 | C20 | C19 | C18 | 11.4° | 16.0° |
| C20 | C15 | C16 | H161 | 128.2° | 103.5° |
| C20 | C15 | C16 | H162 | 111.8° | 136.0° |
| C15 | C20 | C19 | H191 | 131.4° | 135.9° |
| C15 | C20 | C19 | H192 | 108.6° | 103.6° |
| C16 | C17 | C18 | H171 | 120.0° | 120.1° |
| C16 | C17 | C18 | H172 | 120.0° | 120.0° |
| C16 | C17 | C18 | C19 | 38.1° | 70.2° |
| C17 | C16 | H161 | H162 | 116.1° | 120.6° |
| C16 | C17 | H171 | H172 | 115.9° | 120.0° |
| C16 | C17 | C18 | H181 | 81.8° | 49.8° |
| C16 | C17 | C18 | H182 | 158.1° | 169.8° |
| C17 | C18 | C19 | H181 | 120.0° | 120.0° |
| C17 | C18 | C19 | H182 | 120.0° | 120.0° |
| C17 | C18 | C19 | C20 | 35.0° | 49.7° |
| C18 | C17 | C16 | H161 | 101.9° | 69.8° |
| C18 | C17 | C16 | H162 | 138.1° | 169.7° |
| C18 | C17 | H171 | H172 | 115.9° | 119.9° |
| C17 | C18 | H181 | H182 | 119.1° | 120.0° |
| C17 | C18 | C19 | H191 | 155.1° | 169.6° |
| C17 | C18 | C19 | H192 | 85.0° | 69.9° |
| C18 | C19 | C20 | H191 | 120.0° | 119.8° |
| C18 | C19 | C20 | H192 | 120.0° | 119.7° |
| C19 | C18 | C17 | H171 | 158.1° | 169.7° |
| C19 | C18 | C17 | H172 | 81.9° | 49.8° |
| C19 | C18 | H181 | H182 | 119.1° | 120.0° |
| C18 | C19 | H191 | H192 | 114.8° | 120.5° |
| C20 | C19 | C18 | H181 | 85.0° | 70.3° |
| C20 | C19 | C18 | H182 | 155.0° | 169.7° |
| C20 | C19 | H191 | H192 | 114.9° | 120.4° |
| F22 | C21 | F23 | F24 | 114.0° | 120.0° |
| H11C | C1 | H12C | H13C | 120.0° | 119.9° |
| H31C | C3 | H32C | H33C | 120.0° | 120.0° |
| H7 | C7 | C8 | H8 | 0.2° | 0.0° |
| H11 | C11 | C10 | H10 | 0.1° | 0.1° |
| H161 | C16 | C17 | H171 | 18.1° | 50.3° |
| H161 | C16 | C17 | H172 | 138.1° | 170.3° |
| H162 | C16 | C17 | H171 | 101.9° | 70.3° |
| H162 | C16 | C17 | H172 | 18.1° | 49.7° |
| H171 | C17 | C18 | H181 | 38.2° | 70.3° |
| H171 | C17 | C18 | H182 | 81.9° | 49.7° |
| H172 | C17 | C18 | H181 | 158.2° | 169.7° |
| H172 | C17 | C18 | H182 | 38.1° | 70.3° |
| H181 | C18 | C19 | H191 | 35.1° | 49.7° |
| H181 | C18 | C19 | H192 | 155.0° | 170.2° |
| H182 | C18 | C19 | H191 | 84.9° | 70.4° |
| H182 | C18 | C19 | H192 | 35.0° | 50.1° |
