N5T
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C1 | C2 | sing | 1.38Å | 1.41Å | Aromatic |
| C1 | C6 | doub | 1.39Å | 1.43Å | Aromatic |
| C1 | F41 | sing | 1.35Å | 1.29Å | |
| C2 | C3 | doub | 1.40Å | 1.42Å | Aromatic |
| C2 | H2 | sing | 1.08Å | 1.08Å | |
| C3 | C4 | sing | 1.40Å | 1.45Å | Aromatic |
| C3 | C10 | sing | 1.48Å | 1.49Å | |
| C4 | C5 | doub | 1.38Å | 1.44Å | Aromatic |
| C4 | F40 | sing | 1.35Å | 1.32Å | |
| C5 | C6 | sing | 1.38Å | 1.41Å | Aromatic |
| C5 | H5 | sing | 1.08Å | 1.08Å | |
| C6 | H6 | sing | 1.08Å | 1.08Å | |
| C10 | C11 | sing | 1.51Å | 1.51Å | |
| C10 | C14 | doub | 1.32Å | 1.46Å | |
| 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 | 1.46Å | |
| N12 | C29 | sing | 1.35Å | 1.36Å | |
| C13 | C14 | sing | 1.51Å | 1.51Å | |
| C13 | C17 | sing | 1.51Å | 1.48Å | |
| C13 | H13 | sing | 1.09Å | 1.10Å | |
| C14 | H14 | sing | 1.08Å | 1.08Å | |
| C17 | C19 | doub | 1.38Å | 1.46Å | Aromatic |
| C17 | C23 | sing | 1.38Å | 1.45Å | Aromatic |
| C19 | C20 | sing | 1.38Å | 1.46Å | Aromatic |
| C19 | H19 | sing | 1.08Å | 1.08Å | |
| C20 | C21 | doub | 1.38Å | 1.46Å | Aromatic |
| C20 | H20 | sing | 1.08Å | 1.08Å | |
| C21 | C22 | sing | 1.38Å | 1.44Å | Aromatic |
| C21 | H21 | sing | 1.08Å | 1.08Å | |
| C22 | C23 | doub | 1.38Å | 1.45Å | Aromatic |
| C22 | H22 | sing | 1.08Å | 1.08Å | |
| C23 | H23 | sing | 1.08Å | 1.08Å | |
| C29 | N30 | sing | 1.35Å | 1.30Å | |
| C29 | O39 | doub | 1.22Å | 1.24Å | |
| N30 | C31 | sing | 1.47Å | 1.48Å | |
| N30 | C35 | sing | 1.47Å | 1.46Å | |
| C31 | H311 | sing | 1.09Å | 1.10Å | |
| C31 | H312 | sing | 1.09Å | 1.10Å | |
| C31 | H313 | sing | 1.09Å | 1.10Å | |
| C35 | H351 | sing | 1.09Å | 1.10Å | |
| C35 | H352 | sing | 1.09Å | 1.10Å | |
| C35 | H353 | sing | 1.09Å | 1.10Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C2 | C1 | C6 | 126.4° | 120.1° |
| C2 | C1 | F41 | 115.3° | 119.9° |
| C1 | C2 | C3 | 115.5° | 119.8° |
| C1 | C2 | H2 | 122.3° | 120.1° |
| C6 | C1 | F41 | 118.3° | 119.9° |
| C1 | C6 | C5 | 119.5° | 120.3° |
| C1 | C6 | H6 | 120.2° | 119.9° |
| C3 | C2 | H2 | 122.2° | 120.1° |
| C2 | C3 | C4 | 118.1° | 119.7° |
| C2 | C3 | C10 | 117.3° | 120.1° |
| C4 | C3 | C10 | 124.5° | 120.2° |
| C3 | C4 | C5 | 126.1° | 119.8° |
| C3 | C4 | F40 | 117.6° | 120.1° |
| C3 | C10 | C11 | 119.4° | 125.1° |
| C3 | C10 | C14 | 131.3° | 125.1° |
| C5 | C4 | F40 | 116.2° | 120.0° |
| C4 | C5 | C6 | 114.3° | 120.1° |
| C4 | C5 | H5 | 122.8° | 119.9° |
| C6 | C5 | H5 | 122.8° | 119.9° |
| C5 | C6 | H6 | 120.3° | 119.8° |
| C11 | C10 | C14 | 109.3° | 109.8° |
| C10 | C11 | N12 | 104.9° | 107.2° |
| C10 | C11 | H111 | 112.0° | 109.8° |
| C10 | C11 | H112 | 111.0° | 109.9° |
| C10 | C14 | C13 | 105.6° | 109.9° |
| C10 | C14 | H14 | 127.2° | 125.0° |
| N12 | C11 | H111 | 112.0° | 109.9° |
| N12 | C11 | H112 | 111.0° | 109.9° |
| C11 | N12 | C13 | 109.2° | 105.8° |
| C11 | N12 | C29 | 111.8° | 127.1° |
| H111 | C11 | H112 | 106.0° | 110.0° |
| C13 | N12 | C29 | 138.9° | 127.1° |
| N12 | C13 | C14 | 106.1° | 107.3° |
| N12 | C13 | C17 | 127.1° | 110.4° |
| N12 | C13 | H13 | 106.3° | 109.6° |
| N12 | C29 | N30 | 117.6° | 120.1° |
| N12 | C29 | O39 | 123.6° | 120.0° |
| C14 | C13 | C17 | 122.0° | 109.9° |
| C14 | C13 | H13 | 117.1° | 109.8° |
| C13 | C14 | H14 | 127.2° | 125.1° |
| C17 | C13 | H13 | 71.9° | 109.9° |
| C13 | C17 | C19 | 120.7° | 120.0° |
| C13 | C17 | C23 | 117.7° | 120.0° |
| C19 | C17 | C23 | 121.6° | 120.0° |
| C17 | C19 | C20 | 118.6° | 120.0° |
| C17 | C19 | H19 | 120.7° | 120.0° |
| C17 | C23 | C22 | 119.6° | 120.0° |
| C17 | C23 | H23 | 120.2° | 120.0° |
| C20 | C19 | H19 | 120.7° | 120.0° |
| C19 | C20 | C21 | 118.9° | 120.0° |
| C19 | C20 | H20 | 120.5° | 120.0° |
| C21 | C20 | H20 | 120.6° | 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 | 118.8° | 120.1° |
| C21 | C22 | H22 | 120.6° | 120.0° |
| C23 | C22 | H22 | 120.6° | 120.0° |
| C22 | C23 | H23 | 120.2° | 120.1° |
| N30 | C29 | O39 | 118.7° | 120.0° |
| C29 | N30 | C31 | 105.8° | 120.0° |
| C29 | N30 | C35 | 126.6° | 120.0° |
| C31 | N30 | C35 | 127.2° | 120.0° |
| N30 | C31 | H311 | 109.4° | 109.5° |
| N30 | C31 | H312 | 109.5° | 109.4° |
| N30 | C31 | H313 | 109.5° | 109.5° |
| N30 | C35 | H351 | 109.5° | 109.4° |
| N30 | C35 | H352 | 109.5° | 109.5° |
| N30 | C35 | H353 | 109.5° | 109.5° |
| H311 | C31 | H312 | 109.5° | 109.5° |
| H311 | C31 | H313 | 109.5° | 109.5° |
| H312 | C31 | H313 | 109.4° | 109.5° |
| H351 | C35 | H352 | 109.5° | 109.5° |
| H351 | C35 | H353 | 109.5° | 109.4° |
| H352 | C35 | H353 | 109.5° | 109.6° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C2 | C1 | C6 | F41 | 179.3° | 179.9° |
| C1 | C2 | C3 | H2 | 180.0° | 180.0° |
| C1 | C2 | C3 | C4 | 0.5° | 0.3° |
| C1 | C2 | C3 | C10 | 177.8° | 180.0° |
| C2 | C1 | C6 | C5 | 3.2° | 0.1° |
| C2 | C1 | C6 | H6 | 176.8° | 180.0° |
| C6 | C1 | C2 | C3 | 2.3° | 0.1° |
| C6 | C1 | C2 | H2 | 177.8° | 180.0° |
| C1 | C6 | C5 | C4 | 1.1° | 0.3° |
| C1 | C6 | C5 | H6 | 180.0° | 179.9° |
| C1 | C6 | C5 | H5 | 178.9° | 180.0° |
| F41 | C1 | C2 | C3 | 177.1° | 180.0° |
| F41 | C1 | C2 | H2 | 2.9° | 0.0° |
| F41 | C1 | C6 | C5 | 176.1° | 180.0° |
| F41 | C1 | C6 | H6 | 3.9° | 0.1° |
| C2 | C3 | C4 | C10 | 177.1° | 179.7° |
| C2 | C3 | C4 | C5 | 2.5° | 0.5° |
| C2 | C3 | C4 | F40 | 174.1° | 180.0° |
| C2 | C3 | C10 | C11 | 24.1° | 105.0° |
| C2 | C3 | C10 | C14 | 159.5° | 75.0° |
| H2 | C2 | C3 | C4 | 179.5° | 179.8° |
| H2 | C2 | C3 | C10 | 2.2° | 0.0° |
| C3 | C4 | C5 | F40 | 176.6° | 179.5° |
| C3 | C4 | C5 | C6 | 1.6° | 0.5° |
| C3 | C4 | C5 | H5 | 178.4° | 179.8° |
| C4 | C3 | C10 | C11 | 153.1° | 74.7° |
| C4 | C3 | C10 | C14 | 23.4° | 105.3° |
| C10 | C3 | C4 | C5 | 179.6° | 179.8° |
| C10 | C3 | C4 | F40 | 3.0° | 0.3° |
| C3 | C10 | C11 | C14 | 177.2° | 179.9° |
| C3 | C10 | C11 | N12 | 179.4° | 180.0° |
| C3 | C10 | C11 | H111 | 57.7° | 60.6° |
| C3 | C10 | C11 | H112 | 60.6° | 60.5° |
| C3 | C10 | C14 | C13 | 166.7° | 179.7° |
| C3 | C10 | C14 | H14 | 13.4° | 0.0° |
| C4 | C5 | C6 | H5 | 180.0° | 179.7° |
| C4 | C5 | C6 | H6 | 178.9° | 179.8° |
| F40 | C4 | C5 | C6 | 175.0° | 180.0° |
| F40 | C4 | C5 | H5 | 5.0° | 0.2° |
| H5 | C5 | C6 | H6 | 1.1° | 0.1° |
| C10 | C11 | N12 | H111 | 121.7° | 119.3° |
| C10 | C11 | N12 | H112 | 120.0° | 119.4° |
| C10 | C11 | H111 | H112 | 121.2° | 121.1° |
| C10 | C11 | N12 | C13 | 16.2° | 0.3° |
| C10 | C11 | N12 | C29 | 166.6° | 180.0° |
| C11 | C10 | C14 | C13 | 10.0° | 0.2° |
| C11 | C10 | C14 | H14 | 169.9° | 180.0° |
| C14 | C10 | C11 | N12 | 3.4° | 0.0° |
| C14 | C10 | C11 | H111 | 125.1° | 119.4° |
| C14 | C10 | C11 | H112 | 116.6° | 119.4° |
| C10 | C14 | C13 | N12 | 19.8° | 0.4° |
| C10 | C14 | C13 | H14 | 180.0° | 179.8° |
| C10 | C14 | C13 | C17 | 137.1° | 119.6° |
| C10 | C14 | C13 | H13 | 138.2° | 119.4° |
| N12 | C11 | H111 | H112 | 121.2° | 121.2° |
| C11 | N12 | C13 | C29 | 176.0° | 179.7° |
| C11 | N12 | C13 | C14 | 22.7° | 0.4° |
| C11 | N12 | C13 | C17 | 132.6° | 119.3° |
| C11 | N12 | C13 | H13 | 148.0° | 119.6° |
| C11 | N12 | C29 | N30 | 139.4° | 8.3° |
| C11 | N12 | C29 | O39 | 39.0° | 171.8° |
| H111 | C11 | N12 | C13 | 137.9° | 119.6° |
| H111 | C11 | N12 | C29 | 44.9° | 60.7° |
| H112 | C11 | N12 | C13 | 103.8° | 119.2° |
| H112 | C11 | N12 | C29 | 73.4° | 60.6° |
| N12 | C13 | C14 | C17 | 156.9° | 120.0° |
| N12 | C13 | C14 | H13 | 118.4° | 119.1° |
| N12 | C13 | C17 | H13 | 97.1° | 121.0° |
| N12 | C13 | C14 | H14 | 160.2° | 179.9° |
| N12 | C13 | C17 | C19 | 112.7° | 140.4° |
| N12 | C13 | C17 | C23 | 68.3° | 39.7° |
| C13 | N12 | C29 | N30 | 44.7° | 171.4° |
| C13 | N12 | C29 | O39 | 136.9° | 8.6° |
| C29 | N12 | C13 | C14 | 161.3° | 179.9° |
| C29 | N12 | C13 | C17 | 43.4° | 60.5° |
| C29 | N12 | C13 | H13 | 36.0° | 60.7° |
| N12 | C29 | N30 | O39 | 178.5° | 179.9° |
| N12 | C29 | N30 | C31 | 168.2° | 171.8° |
| N12 | C29 | N30 | C35 | 5.4° | 8.3° |
| C14 | C13 | C17 | H13 | 111.1° | 120.9° |
| C14 | C13 | C17 | C19 | 95.5° | 101.5° |
| C14 | C13 | C17 | C23 | 83.5° | 78.4° |
| C17 | C13 | C14 | H14 | 42.9° | 60.2° |
| C13 | C17 | C19 | C23 | 179.0° | 179.9° |
| C13 | C17 | C19 | C20 | 179.9° | 180.0° |
| C13 | C17 | C19 | H19 | 0.1° | 0.1° |
| C13 | C17 | C23 | C22 | 178.1° | 179.8° |
| C13 | C17 | C23 | H23 | 1.9° | 0.2° |
| H13 | C13 | C14 | H14 | 41.8° | 60.8° |
| H13 | C13 | C17 | C19 | 15.6° | 19.4° |
| H13 | C13 | C17 | C23 | 165.4° | 160.7° |
| C17 | C19 | C20 | H19 | 180.0° | 179.9° |
| C17 | C19 | C20 | C21 | 1.2° | 0.1° |
| C17 | C19 | C20 | H20 | 178.8° | 180.0° |
| C19 | C17 | C23 | C22 | 2.9° | 0.4° |
| C19 | C17 | C23 | H23 | 177.1° | 180.0° |
| C23 | C17 | C19 | C20 | 1.1° | 0.1° |
| C23 | C17 | C19 | H19 | 178.9° | 179.7° |
| C17 | C23 | C22 | C21 | 2.3° | 0.4° |
| C17 | C23 | C22 | H23 | 180.0° | 179.6° |
| C17 | C23 | C22 | H22 | 177.8° | 179.7° |
| C19 | C20 | C21 | H20 | 180.0° | 179.9° |
| C19 | C20 | C21 | C22 | 1.8° | 0.1° |
| C19 | C20 | C21 | H21 | 178.2° | 179.9° |
| H19 | C19 | C20 | C21 | 178.8° | 180.0° |
| H19 | C19 | C20 | H20 | 1.2° | 0.1° |
| C20 | C21 | C22 | H21 | 180.0° | 180.0° |
| C20 | C21 | C22 | C23 | 0.0° | 0.1° |
| C20 | C21 | C22 | H22 | 180.0° | 180.0° |
| H20 | C20 | C21 | C22 | 178.2° | 180.0° |
| H20 | C20 | C21 | H21 | 1.8° | 0.0° |
| C21 | C22 | C23 | H22 | 180.0° | 179.9° |
| C21 | C22 | C23 | H23 | 177.7° | 180.0° |
| H21 | C21 | C22 | C23 | 180.0° | 179.8° |
| H21 | C21 | C22 | H22 | 0.1° | 0.0° |
| H22 | C22 | C23 | H23 | 2.3° | 0.1° |
| C29 | N30 | C31 | C35 | 173.6° | 179.9° |
| C29 | N30 | C31 | H311 | 150.2° | 0.1° |
| C29 | N30 | C31 | H312 | 30.2° | 120.1° |
| C29 | N30 | C31 | H313 | 89.7° | 120.0° |
| C29 | N30 | C35 | H351 | 151.9° | 83.2° |
| C29 | N30 | C35 | H352 | 31.8° | 36.8° |
| C29 | N30 | C35 | H353 | 88.1° | 156.9° |
| O39 | C29 | N30 | C31 | 10.3° | 8.1° |
| O39 | C29 | N30 | C35 | 176.1° | 171.8° |
| N30 | C31 | H311 | H312 | 120.0° | 120.0° |
| N30 | C31 | H311 | H313 | 120.0° | 120.0° |
| N30 | C31 | H312 | H313 | 120.0° | 120.0° |
| C31 | N30 | C35 | H351 | 35.8° | 96.9° |
| C31 | N30 | C35 | H352 | 155.9° | 143.1° |
| C31 | N30 | C35 | H353 | 84.1° | 23.0° |
| C35 | N30 | C31 | H311 | 23.3° | 179.9° |
| C35 | N30 | C31 | H312 | 143.3° | 60.1° |
| C35 | N30 | C31 | H313 | 96.7° | 59.9° |
| N30 | C35 | H351 | H352 | 120.0° | 120.0° |
| N30 | C35 | H351 | H353 | 120.0° | 119.9° |
| N30 | C35 | H352 | H353 | 120.0° | 120.0° |
| H311 | C31 | H312 | H313 | 120.0° | 120.0° |
| H351 | C35 | H352 | H353 | 120.0° | 120.0° |
