N4T
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C1 | C2 | sing | 1.38Å | 1.39Å | Aromatic |
| C1 | C6 | doub | 1.39Å | 1.41Å | Aromatic |
| C1 | F41 | sing | 1.35Å | 1.33Å | |
| C2 | C3 | doub | 1.39Å | 1.41Å | Aromatic |
| C2 | H2 | sing | 1.08Å | 1.08Å | |
| C3 | C4 | sing | 1.40Å | 1.43Å | Aromatic |
| C3 | C10 | sing | 1.48Å | 1.47Å | |
| C4 | C5 | doub | 1.38Å | 1.41Å | Aromatic |
| C4 | F40 | sing | 1.35Å | 1.35Å | |
| C5 | C6 | sing | 1.38Å | 1.39Å | Aromatic |
| C5 | H5 | sing | 1.08Å | 1.08Å | |
| C6 | H6 | sing | 1.08Å | 1.08Å | |
| C10 | C11 | sing | 1.51Å | 1.55Å | |
| C10 | C14 | doub | 1.32Å | 1.37Å | |
| C11 | N12 | sing | 1.47Å | 1.46Å | |
| C11 | H111 | sing | 1.09Å | 1.10Å | |
| C11 | H112 | sing | 1.09Å | 1.10Å | |
| N12 | C13 | sing | 1.47Å | 1.47Å | |
| N12 | C8 | sing | 1.35Å | 1.36Å | |
| C13 | C14 | sing | 1.51Å | 1.41Å | |
| C13 | C17 | sing | 1.51Å | 1.49Å | |
| C13 | H13 | sing | 1.09Å | 1.10Å | |
| C14 | H14 | sing | 1.08Å | 1.08Å | |
| C17 | C19 | sing | 1.38Å | 1.46Å | Aromatic |
| C17 | C23 | doub | 1.38Å | 1.45Å | Aromatic |
| C19 | C20 | doub | 1.38Å | 1.43Å | Aromatic |
| C19 | H19 | sing | 1.08Å | 1.08Å | |
| C20 | C21 | sing | 1.38Å | 1.43Å | Aromatic |
| C20 | H20 | sing | 1.08Å | 1.08Å | |
| C21 | C22 | doub | 1.38Å | 1.42Å | Aromatic |
| C21 | H21 | sing | 1.08Å | 1.08Å | |
| C22 | C23 | sing | 1.38Å | 1.39Å | Aromatic |
| C22 | H22 | sing | 1.08Å | 1.08Å | |
| C23 | H23 | sing | 1.08Å | 1.08Å | |
| C8 | C7 | sing | 1.51Å | 1.52Å | |
| C8 | O2 | doub | 1.21Å | 1.23Å | |
| C7 | C35 | sing | 1.53Å | 1.36Å | |
| C7 | N1 | sing | 1.47Å | 1.45Å | |
| C7 | H7 | sing | 1.09Å | 1.10Å | |
| C35 | C15 | sing | 1.53Å | 1.47Å | |
| C35 | C12 | sing | 1.53Å | 1.46Å | |
| C35 | H35 | sing | 1.09Å | 1.10Å | |
| C15 | C12 | sing | 1.53Å | 1.47Å | |
| C15 | H151 | sing | 1.09Å | 1.10Å | |
| C15 | H152 | sing | 1.09Å | 1.10Å | |
| N1 | HN11 | sing | 1.01Å | 1.00Å | |
| N1 | HN12 | sing | 1.01Å | 1.00Å | |
| C12 | H121 | sing | 1.09Å | 1.10Å | |
| C12 | H122 | sing | 1.09Å | 1.10Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C2 | C1 | C6 | 124.5° | 120.1° |
| C2 | C1 | F41 | 114.6° | 119.9° |
| C1 | C2 | C3 | 117.0° | 119.9° |
| C1 | C2 | H2 | 121.5° | 120.1° |
| C6 | C1 | F41 | 120.8° | 120.0° |
| C1 | C6 | C5 | 119.3° | 120.3° |
| C1 | C6 | H6 | 120.4° | 119.8° |
| C3 | C2 | H2 | 121.5° | 120.1° |
| C2 | C3 | C4 | 118.3° | 119.7° |
| C2 | C3 | C10 | 117.3° | 120.2° |
| C4 | C3 | C10 | 124.4° | 120.1° |
| C3 | C4 | C5 | 124.2° | 119.8° |
| C3 | C4 | F40 | 118.9° | 120.1° |
| C3 | C10 | C11 | 125.2° | 125.1° |
| C3 | C10 | C14 | 130.8° | 125.1° |
| C5 | C4 | F40 | 116.9° | 120.1° |
| C4 | C5 | C6 | 116.7° | 120.1° |
| C4 | C5 | H5 | 121.6° | 119.9° |
| C6 | C5 | H5 | 121.6° | 120.0° |
| C5 | C6 | H6 | 120.3° | 119.9° |
| C11 | C10 | C14 | 103.8° | 109.9° |
| C10 | C11 | N12 | 103.6° | 107.3° |
| C10 | C11 | H111 | 112.7° | 109.9° |
| C10 | C11 | H112 | 111.5° | 109.9° |
| C10 | C14 | C13 | 115.5° | 109.9° |
| C10 | C14 | H14 | 122.3° | 125.1° |
| N12 | C11 | H111 | 112.7° | 109.9° |
| N12 | C11 | H112 | 111.5° | 109.9° |
| C11 | N12 | C13 | 109.1° | 105.7° |
| C11 | N12 | C8 | 132.4° | 127.1° |
| H111 | C11 | H112 | 105.0° | 110.0° |
| C13 | N12 | C8 | 117.8° | 127.1° |
| N12 | C13 | C14 | 101.3° | 107.3° |
| N12 | C13 | C17 | 120.5° | 110.3° |
| N12 | C13 | H13 | 117.7° | 109.5° |
| N12 | C8 | C7 | 122.8° | 120.1° |
| N12 | C8 | O2 | 125.9° | 120.0° |
| C14 | C13 | C17 | 126.4° | 109.9° |
| C14 | C13 | H13 | 109.3° | 109.9° |
| C13 | C14 | H14 | 122.3° | 125.1° |
| C17 | C13 | H13 | 80.9° | 109.9° |
| C13 | C17 | C19 | 124.0° | 120.0° |
| C13 | C17 | C23 | 116.2° | 120.0° |
| C19 | C17 | C23 | 119.7° | 120.0° |
| C17 | C19 | C20 | 119.1° | 120.0° |
| C17 | C19 | H19 | 120.4° | 120.0° |
| C17 | C23 | C22 | 120.6° | 120.0° |
| C17 | C23 | H23 | 119.7° | 120.0° |
| C20 | C19 | H19 | 120.4° | 120.0° |
| C19 | C20 | C21 | 118.7° | 120.0° |
| C19 | C20 | H20 | 120.7° | 120.0° |
| C21 | C20 | H20 | 120.7° | 120.0° |
| C20 | C21 | C22 | 122.5° | 120.0° |
| C20 | C21 | H21 | 118.7° | 120.0° |
| C22 | C21 | H21 | 118.8° | 120.0° |
| C21 | C22 | C23 | 119.3° | 120.0° |
| C21 | C22 | H22 | 120.4° | 120.0° |
| C23 | C22 | H22 | 120.3° | 120.0° |
| C22 | C23 | H23 | 119.7° | 120.0° |
| C7 | C8 | O2 | 111.2° | 120.0° |
| C8 | C7 | C35 | 116.0° | 109.4° |
| C8 | C7 | N1 | 112.8° | 109.5° |
| C8 | C7 | H7 | 112.4° | 109.4° |
| C35 | C7 | N1 | 124.8° | 109.5° |
| C35 | C7 | H7 | 89.0° | 109.5° |
| C7 | C35 | C15 | 119.8° | 117.4° |
| C7 | C35 | C12 | 128.1° | 117.4° |
| C7 | C35 | H35 | 85.1° | 115.6° |
| N1 | C7 | H7 | 95.2° | 109.5° |
| C7 | N1 | HN11 | 109.4° | 106.7° |
| C7 | N1 | HN12 | 109.5° | 106.7° |
| C15 | C35 | C12 | 60.3° | 60.0° |
| C15 | C35 | H35 | 138.7° | 117.5° |
| C35 | C15 | C12 | 59.6° | 60.0° |
| C35 | C15 | H151 | 136.2° | 117.4° |
| C35 | C15 | H152 | 131.1° | 117.5° |
| C12 | C35 | H35 | 131.4° | 117.5° |
| C35 | C12 | C15 | 60.1° | 60.0° |
| C35 | C12 | H121 | 136.0° | 117.6° |
| C35 | C12 | H122 | 130.9° | 117.5° |
| C12 | C15 | H151 | 136.2° | 117.5° |
| C12 | C15 | H152 | 131.1° | 117.5° |
| C15 | C12 | H121 | 135.9° | 117.5° |
| C15 | C12 | H122 | 130.8° | 117.5° |
| H151 | C15 | H152 | 74.4° | 115.6° |
| HN11 | N1 | HN12 | 109.5° | 106.7° |
| H121 | C12 | H122 | 74.8° | 115.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C2 | C1 | C6 | F41 | 174.9° | 179.9° |
| C1 | C2 | C3 | H2 | 180.0° | 179.9° |
| C1 | C2 | C3 | C4 | 1.0° | 0.3° |
| C1 | C2 | C3 | C10 | 179.3° | 180.0° |
| C2 | C1 | C6 | C5 | 2.5° | 0.1° |
| C2 | C1 | C6 | H6 | 177.5° | 180.0° |
| C6 | C1 | C2 | C3 | 2.1° | 0.1° |
| C6 | C1 | C2 | H2 | 177.9° | 180.0° |
| C1 | C6 | C5 | C4 | 1.6° | 0.3° |
| C1 | C6 | C5 | H6 | 180.0° | 179.9° |
| C1 | C6 | C5 | H5 | 178.4° | 180.0° |
| F41 | C1 | C2 | C3 | 173.0° | 180.0° |
| F41 | C1 | C2 | H2 | 7.0° | 0.1° |
| F41 | C1 | C6 | C5 | 172.4° | 180.0° |
| F41 | C1 | C6 | H6 | 7.6° | 0.1° |
| C2 | C3 | C4 | C10 | 179.7° | 179.7° |
| C2 | C3 | C4 | C5 | 0.3° | 0.5° |
| C2 | C3 | C4 | F40 | 178.1° | 180.0° |
| C2 | C3 | C10 | C11 | 23.1° | 104.9° |
| C2 | C3 | C10 | C14 | 153.0° | 74.9° |
| H2 | C2 | C3 | C4 | 179.0° | 179.8° |
| H2 | C2 | C3 | C10 | 0.7° | 0.1° |
| C3 | C4 | C5 | F40 | 178.4° | 179.5° |
| C3 | C4 | C5 | C6 | 0.6° | 0.5° |
| C3 | C4 | C5 | H5 | 179.5° | 179.8° |
| C4 | C3 | C10 | C11 | 157.2° | 74.8° |
| C4 | C3 | C10 | C14 | 26.7° | 105.3° |
| C10 | C3 | C4 | C5 | 180.0° | 179.8° |
| C10 | C3 | C4 | F40 | 1.6° | 0.3° |
| C3 | C10 | C11 | C14 | 177.0° | 179.9° |
| C3 | C10 | C11 | N12 | 175.8° | 180.0° |
| C3 | C10 | C11 | H111 | 53.7° | 60.5° |
| C3 | C10 | C11 | H112 | 64.2° | 60.7° |
| C3 | C10 | C14 | C13 | 167.4° | 179.8° |
| C3 | C10 | C14 | H14 | 12.6° | 0.1° |
| C4 | C5 | C6 | H5 | 180.0° | 179.8° |
| C4 | C5 | C6 | H6 | 178.4° | 179.8° |
| F40 | C4 | C5 | C6 | 177.8° | 180.0° |
| F40 | C4 | C5 | H5 | 2.2° | 0.3° |
| H5 | C5 | C6 | H6 | 1.6° | 0.0° |
| C10 | C11 | N12 | H111 | 122.2° | 119.5° |
| C10 | C11 | N12 | H112 | 120.0° | 119.4° |
| C10 | C11 | H111 | H112 | 121.6° | 121.1° |
| C10 | C11 | N12 | C13 | 16.4° | 0.2° |
| C10 | C11 | N12 | C8 | 173.4° | 179.9° |
| C11 | C10 | C14 | C13 | 15.9° | 0.3° |
| C11 | C10 | C14 | H14 | 164.1° | 180.0° |
| C14 | C10 | C11 | N12 | 1.1° | 0.0° |
| C14 | C10 | C11 | H111 | 123.3° | 119.4° |
| C14 | C10 | C11 | H112 | 118.9° | 119.4° |
| C10 | C14 | C13 | N12 | 25.7° | 0.4° |
| C10 | C14 | C13 | H14 | 180.0° | 179.7° |
| C10 | C14 | C13 | C17 | 116.5° | 119.5° |
| C10 | C14 | C13 | H13 | 150.6° | 119.4° |
| N12 | C11 | H111 | H112 | 121.6° | 121.0° |
| C11 | N12 | C13 | C8 | 171.8° | 179.7° |
| C11 | N12 | C13 | C14 | 24.8° | 0.4° |
| C11 | N12 | C13 | C17 | 120.3° | 119.3° |
| C11 | N12 | C13 | H13 | 143.9° | 119.6° |
| C11 | N12 | C8 | C7 | 4.7° | 0.1° |
| C11 | N12 | C8 | O2 | 170.9° | 180.0° |
| H111 | C11 | N12 | C13 | 138.6° | 119.7° |
| H111 | C11 | N12 | C8 | 51.3° | 60.6° |
| H112 | C11 | N12 | C13 | 103.6° | 119.2° |
| H112 | C11 | N12 | C8 | 66.6° | 60.5° |
| N12 | C13 | C14 | C17 | 142.2° | 119.9° |
| N12 | C13 | C14 | H13 | 124.9° | 119.0° |
| N12 | C13 | C17 | H13 | 116.9° | 120.9° |
| N12 | C13 | C14 | H14 | 154.3° | 179.9° |
| N12 | C13 | C17 | C19 | 107.0° | 39.8° |
| N12 | C13 | C17 | C23 | 69.4° | 140.4° |
| C13 | N12 | C8 | C7 | 164.8° | 179.7° |
| C13 | N12 | C8 | O2 | 19.6° | 0.4° |
| C8 | N12 | C13 | C14 | 163.4° | 179.9° |
| C8 | N12 | C13 | C17 | 51.5° | 60.4° |
| C8 | N12 | C13 | H13 | 44.3° | 60.7° |
| N12 | C8 | C7 | O2 | 176.2° | 179.9° |
| N12 | C8 | C7 | C35 | 80.3° | 80.0° |
| N12 | C8 | C7 | N1 | 126.4° | 160.0° |
| N12 | C8 | C7 | H7 | 20.1° | 40.0° |
| C14 | C13 | C17 | H13 | 107.3° | 121.1° |
| C14 | C13 | C17 | C19 | 117.2° | 78.2° |
| C14 | C13 | C17 | C23 | 66.5° | 101.5° |
| C17 | C13 | C14 | H14 | 63.5° | 60.2° |
| C13 | C17 | C19 | C23 | 176.2° | 179.7° |
| C13 | C17 | C19 | C20 | 178.0° | 179.8° |
| C13 | C17 | C19 | H19 | 2.0° | 0.3° |
| C13 | C17 | C23 | C22 | 179.4° | 179.9° |
| C13 | C17 | C23 | H23 | 0.6° | 0.0° |
| H13 | C13 | C14 | H14 | 29.4° | 60.9° |
| H13 | C13 | C17 | C19 | 9.9° | 160.7° |
| H13 | C13 | C17 | C23 | 173.7° | 19.6° |
| C17 | C19 | C20 | H19 | 180.0° | 179.5° |
| C17 | C19 | C20 | C21 | 1.4° | 0.5° |
| C17 | C19 | C20 | H20 | 178.6° | 179.7° |
| C19 | C17 | C23 | C22 | 2.9° | 0.2° |
| C19 | C17 | C23 | H23 | 177.1° | 179.7° |
| C23 | C17 | C19 | C20 | 1.8° | 0.5° |
| C23 | C17 | C19 | H19 | 178.2° | 180.0° |
| C17 | C23 | C22 | C21 | 0.7° | 0.1° |
| C17 | C23 | C22 | H23 | 180.0° | 179.9° |
| C17 | C23 | C22 | H22 | 179.3° | 180.0° |
| C19 | C20 | C21 | H20 | 180.0° | 179.8° |
| C19 | C20 | C21 | C22 | 3.7° | 0.2° |
| C19 | C20 | C21 | H21 | 176.3° | 179.8° |
| H19 | C19 | C20 | C21 | 178.6° | 180.0° |
| H19 | C19 | C20 | H20 | 1.4° | 0.3° |
| C20 | C21 | C22 | H21 | 180.0° | 180.0° |
| C20 | C21 | C22 | C23 | 2.7° | 0.1° |
| C20 | C21 | C22 | H22 | 177.3° | 180.0° |
| H20 | C20 | C21 | C22 | 176.3° | 180.0° |
| H20 | C20 | C21 | H21 | 3.7° | 0.0° |
| C21 | C22 | C23 | H22 | 180.0° | 179.9° |
| C21 | C22 | C23 | H23 | 179.3° | 180.0° |
| H21 | C21 | C22 | C23 | 177.3° | 179.9° |
| H21 | C21 | C22 | H22 | 2.7° | 0.0° |
| H22 | C22 | C23 | H23 | 0.7° | 0.1° |
| C8 | C7 | C35 | N1 | 149.8° | 120.0° |
| C8 | C7 | C35 | H7 | 114.6° | 119.9° |
| C8 | C7 | N1 | H7 | 117.0° | 120.0° |
| C8 | C7 | C35 | C15 | 166.1° | 180.0° |
| C8 | C7 | C35 | C12 | 92.1° | 111.4° |
| C8 | C7 | C35 | H35 | 48.8° | 34.3° |
| C8 | C7 | N1 | HN11 | 142.5° | 53.8° |
| C8 | C7 | N1 | HN12 | 97.5° | 60.0° |
| O2 | C8 | C7 | C35 | 103.6° | 100.1° |
| O2 | C8 | C7 | N1 | 49.8° | 20.0° |
| O2 | C8 | C7 | H7 | 156.1° | 140.0° |
| C35 | C7 | N1 | H7 | 92.4° | 120.0° |
| C7 | C35 | C15 | C12 | 119.4° | 107.4° |
| C7 | C35 | C15 | H35 | 120.2° | 145.0° |
| C7 | C35 | C12 | H35 | 123.1° | 145.0° |
| C7 | C35 | C15 | H151 | 113.9° | 145.1° |
| C7 | C35 | C15 | H152 | 0.6° | 0.1° |
| C35 | C7 | N1 | HN11 | 66.9° | 173.8° |
| C35 | C7 | N1 | HN12 | 53.1° | 60.0° |
| C7 | C35 | C12 | H121 | 20.4° | 0.0° |
| C7 | C35 | C12 | H122 | 133.7° | 145.0° |
| N1 | C7 | C35 | C15 | 44.2° | 60.0° |
| N1 | C7 | C35 | C12 | 118.1° | 8.6° |
| N1 | C7 | C35 | H35 | 100.9° | 154.3° |
| C7 | N1 | HN11 | HN12 | 120.0° | 113.9° |
| H7 | C7 | C35 | C15 | 51.5° | 60.0° |
| H7 | C7 | C35 | C12 | 22.5° | 128.6° |
| H7 | C7 | C35 | H35 | 163.4° | 85.7° |
| H7 | C7 | N1 | HN11 | 25.5° | 66.2° |
| H7 | C7 | N1 | HN12 | 145.5° | 180.0° |
| C15 | C35 | C12 | H35 | 130.6° | 107.5° |
| C35 | C15 | C12 | H151 | 126.7° | 107.4° |
| C35 | C15 | C12 | H152 | 120.0° | 107.5° |
| C35 | C15 | H151 | H152 | 134.1° | 145.7° |
| C15 | C35 | C12 | H121 | 126.7° | 107.4° |
| C15 | C35 | C12 | H122 | 120.0° | 107.5° |
| C35 | C12 | H121 | H122 | 134.0° | 145.7° |
| H35 | C35 | C15 | H151 | 6.3° | 0.0° |
| H35 | C35 | C15 | H152 | 119.6° | 145.0° |
| H35 | C35 | C12 | H121 | 102.7° | 145.0° |
| H35 | C35 | C12 | H122 | 10.6° | 0.0° |
| C12 | C15 | H151 | H152 | 134.1° | 145.8° |
| C15 | C12 | H121 | H122 | 133.9° | 145.6° |
| H151 | C15 | C12 | H121 | 106.6° | 145.0° |
| H151 | C15 | C12 | H122 | 6.7° | 0.1° |
| H152 | C15 | C12 | H121 | 6.7° | 0.1° |
| H152 | C15 | C12 | H122 | 120.0° | 145.0° |
