TSN
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| O1 | N1 | sing | 1.42Å | 1.39Å | |
| O1 | HO1 | sing | 0.97Å | 0.95Å | |
| O2 | C13 | doub | 1.22Å | 1.24Å | |
| O3 | C7 | doub | 1.21Å | 1.23Å | |
| N1 | C13 | sing | 1.35Å | 1.36Å | |
| N1 | HN1 | sing | 0.97Å | 1.02Å | |
| N2 | C4 | sing | 1.39Å | 1.41Å | |
| N2 | C17 | sing | 1.46Å | 1.47Å | |
| N2 | C16 | sing | 1.47Å | 1.45Å | |
| C1 | C2 | doub | 1.40Å | 1.41Å | Aromatic |
| C1 | C6 | sing | 1.40Å | 1.43Å | Aromatic |
| C1 | C7 | sing | 1.47Å | 1.49Å | |
| C2 | C3 | sing | 1.36Å | 1.39Å | Aromatic |
| C2 | H21 | sing | 1.08Å | 1.10Å | |
| C3 | C4 | doub | 1.39Å | 1.46Å | Aromatic |
| C3 | H31 | sing | 1.08Å | 1.10Å | |
| C4 | C5 | sing | 1.39Å | 1.44Å | Aromatic |
| C5 | C6 | doub | 1.36Å | 1.39Å | Aromatic |
| C5 | H51 | sing | 1.08Å | 1.10Å | |
| C6 | H61 | sing | 1.08Å | 1.10Å | |
| C7 | C8 | sing | 1.51Å | 1.56Å | |
| C8 | C9 | sing | 1.51Å | 1.52Å | |
| C8 | C14 | sing | 1.53Å | 1.55Å | |
| C8 | H8 | sing | 1.09Å | 1.12Å | |
| C9 | C10 | doub | 1.33Å | 1.37Å | |
| C9 | H9 | sing | 1.08Å | 1.10Å | |
| C10 | C11 | sing | 1.46Å | 1.49Å | |
| C10 | C15 | sing | 1.51Å | 1.53Å | |
| C11 | C12 | doub | 1.35Å | 1.35Å | |
| C11 | H111 | sing | 1.08Å | 1.10Å | |
| C12 | C13 | sing | 1.46Å | 1.47Å | |
| C12 | H121 | sing | 1.08Å | 1.10Å | |
| C14 | H141 | sing | 1.09Å | 1.12Å | |
| C14 | H142 | sing | 1.09Å | 1.11Å | |
| C14 | H143 | sing | 1.09Å | 1.12Å | |
| C15 | H151 | sing | 1.09Å | 1.12Å | |
| C15 | H152 | sing | 1.09Å | 1.11Å | |
| C15 | H153 | sing | 1.09Å | 1.11Å | |
| C17 | H171 | sing | 1.09Å | 1.11Å | |
| C17 | H172 | sing | 1.09Å | 1.11Å | |
| C17 | H173 | sing | 1.09Å | 1.11Å | |
| C16 | H161 | sing | 1.09Å | 1.11Å | |
| C16 | H162 | sing | 1.09Å | 1.12Å | |
| C16 | H163 | sing | 1.09Å | 1.12Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| N1 | O1 | HO1 | 119.0° | 106.8° |
| O1 | N1 | C13 | 119.0° | 120.0° |
| O1 | N1 | HN1 | 121.3° | 120.0° |
| O2 | C13 | N1 | 123.2° | 120.0° |
| O2 | C13 | C12 | 125.5° | 120.0° |
| O3 | C7 | C1 | 122.2° | 120.0° |
| O3 | C7 | C8 | 119.3° | 119.9° |
| C13 | N1 | HN1 | 119.7° | 120.0° |
| N1 | C13 | C12 | 111.3° | 120.0° |
| C4 | N2 | C17 | 120.9° | 120.0° |
| C4 | N2 | C16 | 122.0° | 120.0° |
| N2 | C4 | C3 | 121.9° | 119.9° |
| N2 | C4 | C5 | 121.4° | 119.9° |
| C17 | N2 | C16 | 117.1° | 120.0° |
| N2 | C17 | H171 | 120.8° | 109.5° |
| N2 | C17 | H172 | 108.1° | 109.5° |
| N2 | C17 | H173 | 108.1° | 109.5° |
| N2 | C16 | H161 | 122.1° | 109.4° |
| N2 | C16 | H162 | 107.8° | 109.4° |
| N2 | C16 | H163 | 107.8° | 109.5° |
| C2 | C1 | C6 | 116.9° | 119.8° |
| C2 | C1 | C7 | 125.3° | 120.1° |
| C1 | C2 | C3 | 123.2° | 120.0° |
| C1 | C2 | H21 | 119.0° | 120.0° |
| C6 | C1 | C7 | 117.9° | 120.1° |
| C1 | C6 | C5 | 121.8° | 119.9° |
| C1 | C6 | H61 | 120.9° | 120.0° |
| C1 | C7 | C8 | 118.4° | 120.0° |
| C3 | C2 | H21 | 117.8° | 120.0° |
| C2 | C3 | C4 | 119.9° | 120.0° |
| C2 | C3 | H31 | 117.7° | 120.0° |
| C4 | C3 | H31 | 122.4° | 120.0° |
| C3 | C4 | C5 | 116.7° | 120.2° |
| C4 | C5 | C6 | 121.5° | 120.1° |
| C4 | C5 | H51 | 121.1° | 119.9° |
| C6 | C5 | H51 | 117.4° | 120.0° |
| C5 | C6 | H61 | 117.4° | 120.1° |
| C7 | C8 | C9 | 108.1° | 109.5° |
| C7 | C8 | C14 | 109.0° | 109.5° |
| C7 | C8 | H8 | 111.4° | 109.4° |
| C9 | C8 | C14 | 111.4° | 109.5° |
| C9 | C8 | H8 | 108.9° | 109.5° |
| C8 | C9 | C10 | 128.3° | 120.0° |
| C8 | C9 | H9 | 121.9° | 120.0° |
| C14 | C8 | H8 | 108.1° | 109.5° |
| C8 | C14 | H141 | 108.9° | 109.4° |
| C8 | C14 | H142 | 112.4° | 109.4° |
| C8 | C14 | H143 | 112.4° | 109.5° |
| C10 | C9 | H9 | 109.8° | 120.0° |
| C9 | C10 | C11 | 114.7° | 120.0° |
| C9 | C10 | C15 | 124.4° | 120.0° |
| C11 | C10 | C15 | 120.9° | 120.0° |
| C10 | C11 | C12 | 125.5° | 120.0° |
| C10 | C11 | H111 | 122.5° | 120.0° |
| C10 | C15 | H151 | 124.4° | 109.5° |
| C10 | C15 | H152 | 106.9° | 109.5° |
| C10 | C15 | H153 | 107.0° | 109.4° |
| C12 | C11 | H111 | 112.0° | 120.0° |
| C11 | C12 | C13 | 120.8° | 120.0° |
| C11 | C12 | H121 | 115.6° | 120.0° |
| C13 | C12 | H121 | 123.6° | 120.0° |
| H141 | C14 | H142 | 112.4° | 109.6° |
| H141 | C14 | H143 | 112.4° | 109.5° |
| H142 | C14 | H143 | 98.1° | 109.5° |
| H151 | C15 | H152 | 106.9° | 109.5° |
| H151 | C15 | H153 | 106.9° | 109.5° |
| H152 | C15 | H153 | 102.7° | 109.5° |
| H171 | C17 | H172 | 108.2° | 109.5° |
| H171 | C17 | H173 | 108.1° | 109.5° |
| H172 | C17 | H173 | 101.9° | 109.5° |
| H161 | C16 | H162 | 107.7° | 109.5° |
| H161 | C16 | H163 | 107.7° | 109.5° |
| H162 | C16 | H163 | 102.0° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| O1 | N1 | C13 | O2 | 2.2° | 0.1° |
| O1 | N1 | C13 | HN1 | 180.0° | 179.9° |
| O1 | N1 | C13 | C12 | 177.7° | 179.9° |
| HO1 | O1 | N1 | C13 | 180.0° | 180.0° |
| HO1 | O1 | N1 | HN1 | 0.0° | 0.0° |
| O2 | C13 | N1 | C12 | 179.9° | 180.0° |
| O2 | C13 | N1 | HN1 | 177.8° | 180.0° |
| O2 | C13 | C12 | C11 | 22.4° | 0.0° |
| O2 | C13 | C12 | H121 | 157.5° | 179.9° |
| O3 | C7 | C1 | C2 | 179.4° | 0.1° |
| O3 | C7 | C1 | C6 | 0.4° | 179.8° |
| O3 | C7 | C1 | C8 | 178.1° | 180.0° |
| O3 | C7 | C8 | C9 | 64.2° | 30.0° |
| O3 | C7 | C8 | C14 | 57.0° | 90.0° |
| O3 | C7 | C8 | H8 | 176.2° | 150.0° |
| N1 | C13 | C12 | C11 | 157.6° | 180.0° |
| N1 | C13 | C12 | H121 | 22.4° | 0.1° |
| HN1 | N1 | C13 | C12 | 2.3° | 0.0° |
| C4 | N2 | C17 | C16 | 179.7° | 179.9° |
| N2 | C4 | C3 | C2 | 179.7° | 180.0° |
| N2 | C4 | C3 | C5 | 180.0° | 180.0° |
| N2 | C4 | C3 | H31 | 0.3° | 0.0° |
| N2 | C4 | C5 | C6 | 179.8° | 179.8° |
| N2 | C4 | C5 | H51 | 0.2° | 0.0° |
| C4 | N2 | C17 | H171 | 180.0° | 180.0° |
| C4 | N2 | C17 | H172 | 54.7° | 60.0° |
| C4 | N2 | C17 | H173 | 54.8° | 60.0° |
| C4 | N2 | C16 | H161 | 180.0° | 5.1° |
| C4 | N2 | C16 | H162 | 54.7° | 125.1° |
| C4 | N2 | C16 | H163 | 54.7° | 114.9° |
| C17 | N2 | C4 | C3 | 179.3° | 5.5° |
| C17 | N2 | C4 | C5 | 0.7° | 174.5° |
| N2 | C17 | H171 | H172 | 125.3° | 120.0° |
| N2 | C17 | H171 | H173 | 125.2° | 120.0° |
| N2 | C17 | H172 | H173 | 113.7° | 120.0° |
| C17 | N2 | C16 | H161 | 0.3° | 175.0° |
| C17 | N2 | C16 | H162 | 125.0° | 55.0° |
| C17 | N2 | C16 | H163 | 125.7° | 65.0° |
| C16 | N2 | C4 | C3 | 0.4° | 174.4° |
| C16 | N2 | C4 | C5 | 179.7° | 5.6° |
| C16 | N2 | C17 | H171 | 0.3° | 0.1° |
| C16 | N2 | C17 | H172 | 125.6° | 120.0° |
| C16 | N2 | C17 | H173 | 124.9° | 119.9° |
| N2 | C16 | H161 | H162 | 125.3° | 120.0° |
| N2 | C16 | H161 | H163 | 125.4° | 120.0° |
| N2 | C16 | H162 | H163 | 113.3° | 120.0° |
| C2 | C1 | C6 | C7 | 179.7° | 179.8° |
| C1 | C2 | C3 | H21 | 179.9° | 180.0° |
| C1 | C2 | C3 | C4 | 0.1° | 0.1° |
| C1 | C2 | C3 | H31 | 180.0° | 180.0° |
| C2 | C1 | C6 | C5 | 0.5° | 0.5° |
| C2 | C1 | C6 | H61 | 179.5° | 180.0° |
| C2 | C1 | C7 | C8 | 2.6° | 180.0° |
| C6 | C1 | C2 | C3 | 0.4° | 0.2° |
| C6 | C1 | C2 | H21 | 179.7° | 179.8° |
| C1 | C6 | C5 | C4 | 0.3° | 0.5° |
| C1 | C6 | C5 | H61 | 180.0° | 179.5° |
| C1 | C6 | C5 | H51 | 179.7° | 179.7° |
| C6 | C1 | C7 | C8 | 177.7° | 0.2° |
| C7 | C1 | C2 | C3 | 179.9° | 180.0° |
| C7 | C1 | C2 | H21 | 0.0° | 0.0° |
| C7 | C1 | C6 | C5 | 179.7° | 179.7° |
| C7 | C1 | C6 | H61 | 0.3° | 0.2° |
| C1 | C7 | C8 | C9 | 114.0° | 150.0° |
| C1 | C7 | C8 | C14 | 124.9° | 90.0° |
| C1 | C7 | C8 | H8 | 5.7° | 29.9° |
| C2 | C3 | C4 | H31 | 180.0° | 180.0° |
| C2 | C3 | C4 | C5 | 0.3° | 0.1° |
| H21 | C2 | C3 | C4 | 179.9° | 179.9° |
| H21 | C2 | C3 | H31 | 0.1° | 0.0° |
| C3 | C4 | C5 | C6 | 0.1° | 0.2° |
| C3 | C4 | C5 | H51 | 179.9° | 180.0° |
| H31 | C3 | C4 | C5 | 179.7° | 180.0° |
| C4 | C5 | C6 | H51 | 180.0° | 179.7° |
| C4 | C5 | C6 | H61 | 179.7° | 180.0° |
| H51 | C5 | C6 | H61 | 0.3° | 0.2° |
| C7 | C8 | C9 | C14 | 119.6° | 120.0° |
| C7 | C8 | C9 | H8 | 121.2° | 120.0° |
| C7 | C8 | C14 | H8 | 121.2° | 119.9° |
| C7 | C8 | C9 | C10 | 146.0° | 124.4° |
| C7 | C8 | C9 | H9 | 34.0° | 55.6° |
| C7 | C8 | C14 | H141 | 180.0° | 60.1° |
| C7 | C8 | C14 | H142 | 54.8° | 60.0° |
| C7 | C8 | C14 | H143 | 54.8° | 179.9° |
| C9 | C8 | C14 | H8 | 119.7° | 120.0° |
| C8 | C9 | C10 | H9 | 180.0° | 179.9° |
| C8 | C9 | C10 | C11 | 179.1° | 172.5° |
| C8 | C9 | C10 | C15 | 0.4° | 7.5° |
| C9 | C8 | C14 | H141 | 60.9° | 60.0° |
| C9 | C8 | C14 | H142 | 64.3° | 180.0° |
| C9 | C8 | C14 | H143 | 173.9° | 60.0° |
| C14 | C8 | C9 | C10 | 94.4° | 115.6° |
| C14 | C8 | C9 | H9 | 85.6° | 64.4° |
| C8 | C14 | H141 | H142 | 125.3° | 120.0° |
| C8 | C14 | H141 | H143 | 125.2° | 120.0° |
| C8 | C14 | H142 | H143 | 118.3° | 120.0° |
| H8 | C8 | C9 | C10 | 24.8° | 4.4° |
| H8 | C8 | C9 | H9 | 155.2° | 175.6° |
| H8 | C8 | C14 | H141 | 58.8° | 180.0° |
| H8 | C8 | C14 | H142 | 176.0° | 59.9° |
| H8 | C8 | C14 | H143 | 66.5° | 60.0° |
| C9 | C10 | C11 | C15 | 179.5° | 180.0° |
| C9 | C10 | C11 | C12 | 164.8° | 180.0° |
| C9 | C10 | C11 | H111 | 15.3° | 0.0° |
| C9 | C10 | C15 | H151 | 180.0° | 5.8° |
| C9 | C10 | C15 | H152 | 54.7° | 125.8° |
| C9 | C10 | C15 | H153 | 54.7° | 114.2° |
| H9 | C9 | C10 | C11 | 0.9° | 7.6° |
| H9 | C9 | C10 | C15 | 179.6° | 172.4° |
| C10 | C11 | C12 | H111 | 180.0° | 180.0° |
| C10 | C11 | C12 | C13 | 180.0° | 180.0° |
| C10 | C11 | C12 | H121 | 0.0° | 0.1° |
| C11 | C10 | C15 | H151 | 0.5° | 174.2° |
| C11 | C10 | C15 | H152 | 125.8° | 54.2° |
| C11 | C10 | C15 | H153 | 124.7° | 65.8° |
| C15 | C10 | C11 | C12 | 15.7° | 0.0° |
| C15 | C10 | C11 | H111 | 164.2° | 180.0° |
| C10 | C15 | H151 | H152 | 125.3° | 120.0° |
| C10 | C15 | H151 | H153 | 125.3° | 119.9° |
| C10 | C15 | H152 | H153 | 112.4° | 120.0° |
| C11 | C12 | C13 | H121 | 180.0° | 179.9° |
| H111 | C11 | C12 | C13 | 0.1° | 0.0° |
| H111 | C11 | C12 | H121 | 179.9° | 179.9° |
| H141 | C14 | H142 | H143 | 118.3° | 120.1° |
| H151 | C15 | H152 | H153 | 112.3° | 120.0° |
| H171 | C17 | H172 | H173 | 113.8° | 120.0° |
| H161 | C16 | H162 | H163 | 113.3° | 120.0° |
