TNS
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| O22 | C20 | doub | 1.22Å | 1.26Å | |
| C20 | O21 | sing | 1.36Å | 1.27Å | |
| C20 | C19 | sing | 1.51Å | 1.54Å | |
| O21 | HO21 | sing | 0.98Å | 0.95Å | |
| C19 | C18 | sing | 1.53Å | 1.55Å | |
| C19 | H191 | sing | 1.10Å | 1.10Å | |
| C19 | H192 | sing | 1.10Å | 1.10Å | |
| C18 | C17 | sing | 1.53Å | 1.54Å | |
| C18 | H181 | sing | 1.10Å | 1.10Å | |
| C18 | H182 | sing | 1.10Å | 1.10Å | |
| C17 | C16 | sing | 1.53Å | 1.53Å | |
| C17 | H171 | sing | 1.10Å | 1.10Å | |
| C17 | H172 | sing | 1.10Å | 1.10Å | |
| C16 | N15 | sing | 1.44Å | 1.47Å | |
| C16 | H161 | sing | 1.09Å | 1.10Å | |
| C16 | H162 | sing | 1.09Å | 1.10Å | |
| N15 | C23 | sing | 1.47Å | 1.46Å | |
| N15 | C14 | sing | 1.41Å | 1.40Å | |
| C23 | H231 | sing | 1.09Å | 1.10Å | |
| C23 | H232 | sing | 1.09Å | 1.10Å | |
| C23 | H233 | sing | 1.09Å | 1.10Å | |
| C14 | C13 | sing | 1.40Å | 1.39Å | Aromatic |
| C14 | C9 | doub | 1.40Å | 1.40Å | Aromatic |
| C13 | C12 | doub | 1.39Å | 1.39Å | Aromatic |
| C13 | H13 | sing | 1.09Å | 1.08Å | |
| C12 | C11 | sing | 1.39Å | 1.39Å | Aromatic |
| C12 | H12 | sing | 1.09Å | 1.08Å | |
| C9 | C10 | sing | 1.39Å | 1.38Å | Aromatic |
| C9 | H9 | sing | 1.09Å | 1.08Å | |
| C10 | C11 | doub | 1.40Å | 1.39Å | Aromatic |
| C10 | H10 | sing | 1.09Å | 1.08Å | |
| C11 | C8 | sing | 1.45Å | 1.48Å | |
| C8 | C7 | doub | 1.35Å | 1.33Å | |
| C8 | H8 | sing | 1.10Å | 1.08Å | |
| C7 | C3 | sing | 1.47Å | 1.47Å | |
| C7 | H7 | sing | 1.09Å | 1.08Å | |
| C3 | C2 | doub | 1.39Å | 1.39Å | Aromatic |
| C3 | C4 | sing | 1.39Å | 1.40Å | Aromatic |
| C2 | C1 | sing | 1.39Å | 1.38Å | Aromatic |
| C2 | H2 | sing | 1.09Å | 1.08Å | |
| C4 | C5 | doub | 1.39Å | 1.39Å | Aromatic |
| C4 | H4 | sing | 1.09Å | 1.08Å | |
| C5 | C6 | sing | 1.39Å | 1.40Å | Aromatic |
| C5 | H5 | sing | 1.09Å | 1.08Å | |
| C6 | C1 | doub | 1.39Å | 1.39Å | Aromatic |
| C6 | N24 | sing | 1.42Å | 1.41Å | |
| C1 | H1 | sing | 1.09Å | 1.08Å | |
| N24 | O26 | doub | 1.25Å | 1.22Å | |
| N24 | O25 | sing | 1.25Å | 1.23Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| O22 | C20 | O21 | 121.3° | 123.3° |
| O22 | C20 | C19 | 117.7° | 124.0° |
| O21 | C20 | C19 | 120.9° | 112.7° |
| C20 | O21 | HO21 | 109.5° | 115.1° |
| C20 | C19 | C18 | 114.3° | 112.5° |
| C20 | C19 | H191 | 106.8° | 108.2° |
| C20 | C19 | H192 | 107.9° | 108.4° |
| C18 | C19 | H191 | 106.8° | 110.5° |
| C18 | C19 | H192 | 107.9° | 110.8° |
| C19 | C18 | C17 | 112.5° | 112.4° |
| C19 | C18 | H181 | 107.8° | 109.8° |
| C19 | C18 | H182 | 108.5° | 108.4° |
| H191 | C19 | H192 | 113.3° | 106.1° |
| C17 | C18 | H181 | 107.8° | 110.0° |
| C17 | C18 | H182 | 108.5° | 109.1° |
| C18 | C17 | C16 | 116.0° | 112.7° |
| C18 | C17 | H171 | 105.9° | 108.9° |
| C18 | C17 | H172 | 107.3° | 110.0° |
| H181 | C18 | H182 | 111.9° | 107.0° |
| C16 | C17 | H171 | 105.8° | 108.3° |
| C16 | C17 | H172 | 107.3° | 109.5° |
| C17 | C16 | N15 | 106.8° | 112.8° |
| C17 | C16 | H161 | 111.0° | 111.4° |
| C17 | C16 | H162 | 110.4° | 109.7° |
| H171 | C17 | H172 | 114.7° | 107.2° |
| N15 | C16 | H161 | 111.0° | 107.8° |
| N15 | C16 | H162 | 110.4° | 106.8° |
| C16 | N15 | C23 | 121.8° | 118.8° |
| C16 | N15 | C14 | 119.6° | 121.6° |
| H161 | C16 | H162 | 107.4° | 108.1° |
| C23 | N15 | C14 | 118.5° | 119.6° |
| N15 | C23 | H231 | 109.5° | 110.1° |
| N15 | C23 | H232 | 109.5° | 110.2° |
| N15 | C23 | H233 | 109.5° | 110.2° |
| N15 | C14 | C13 | 118.6° | 120.2° |
| N15 | C14 | C9 | 121.4° | 120.2° |
| H231 | C23 | H232 | 109.5° | 108.8° |
| H231 | C23 | H233 | 109.5° | 108.7° |
| H232 | C23 | H233 | 109.4° | 108.7° |
| C13 | C14 | C9 | 120.0° | 119.7° |
| C14 | C13 | C12 | 119.5° | 120.2° |
| C14 | C13 | H13 | 120.3° | 120.4° |
| C14 | C9 | C10 | 120.5° | 120.2° |
| C14 | C9 | H9 | 119.7° | 120.4° |
| C12 | C13 | H13 | 120.2° | 119.4° |
| C13 | C12 | C11 | 120.3° | 120.0° |
| C13 | C12 | H12 | 119.9° | 119.1° |
| C11 | C12 | H12 | 119.8° | 120.9° |
| C12 | C11 | C10 | 120.6° | 120.0° |
| C12 | C11 | C8 | 117.7° | 120.0° |
| C10 | C9 | H9 | 119.8° | 119.4° |
| C9 | C10 | C11 | 119.0° | 120.0° |
| C9 | C10 | H10 | 120.5° | 119.2° |
| C11 | C10 | H10 | 120.5° | 120.8° |
| C10 | C11 | C8 | 121.7° | 120.0° |
| C11 | C8 | C7 | 121.6° | 125.2° |
| C11 | C8 | H8 | 119.2° | 116.0° |
| C7 | C8 | H8 | 119.2° | 118.8° |
| C8 | C7 | C3 | 122.8° | 125.2° |
| C8 | C7 | H7 | 118.6° | 119.7° |
| C3 | C7 | H7 | 118.6° | 115.0° |
| C7 | C3 | C2 | 117.1° | 119.3° |
| C7 | C3 | C4 | 122.3° | 119.3° |
| C2 | C3 | C4 | 120.6° | 121.3° |
| C3 | C2 | C1 | 120.3° | 119.3° |
| C3 | C2 | H2 | 119.8° | 121.5° |
| C3 | C4 | C5 | 119.1° | 119.3° |
| C3 | C4 | H4 | 120.4° | 121.5° |
| C1 | C2 | H2 | 119.9° | 119.2° |
| C2 | C1 | C6 | 119.2° | 120.0° |
| C2 | C1 | H1 | 120.4° | 119.2° |
| C5 | C4 | H4 | 120.4° | 119.2° |
| C4 | C5 | C6 | 119.9° | 120.0° |
| C4 | C5 | H5 | 120.1° | 119.3° |
| C6 | C5 | H5 | 120.1° | 120.7° |
| C5 | C6 | C1 | 120.9° | 120.0° |
| C5 | C6 | N24 | 120.4° | 120.0° |
| C1 | C6 | N24 | 118.7° | 120.0° |
| C6 | C1 | H1 | 120.4° | 120.7° |
| C6 | N24 | O26 | 119.9° | 119.0° |
| C6 | N24 | O25 | 121.3° | 119.0° |
| O26 | N24 | O25 | 118.8° | 122.1° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| O22 | C20 | O21 | C19 | 179.7° | 179.8° |
| O22 | C20 | O21 | HO21 | 0.0° | 0.0° |
| O22 | C20 | C19 | C18 | 131.7° | 2.4° |
| O22 | C20 | C19 | H191 | 110.4° | 120.0° |
| O22 | C20 | C19 | H192 | 11.7° | 125.3° |
| O21 | C20 | C19 | C18 | 48.6° | 177.9° |
| O21 | C20 | C19 | H191 | 69.3° | 59.7° |
| O21 | C20 | C19 | H192 | 168.6° | 55.0° |
| C19 | C20 | O21 | HO21 | 179.8° | 179.8° |
| C20 | C19 | C18 | H191 | 117.9° | 121.1° |
| C20 | C19 | C18 | H192 | 120.0° | 121.5° |
| C20 | C19 | H191 | H192 | 118.6° | 116.2° |
| C20 | C19 | C18 | C17 | 47.7° | 177.1° |
| C20 | C19 | C18 | H181 | 71.0° | 60.0° |
| C20 | C19 | C18 | H182 | 167.7° | 56.6° |
| C18 | C19 | H191 | H192 | 118.7° | 120.2° |
| C19 | C18 | C17 | H181 | 118.7° | 122.8° |
| C19 | C18 | C17 | H182 | 120.0° | 120.2° |
| C19 | C18 | H181 | H182 | 119.2° | 117.4° |
| C19 | C18 | C17 | C16 | 172.2° | 179.8° |
| C19 | C18 | C17 | H171 | 55.1° | 60.0° |
| C19 | C18 | C17 | H172 | 67.9° | 57.2° |
| H191 | C19 | C18 | C17 | 165.6° | 56.1° |
| H191 | C19 | C18 | H181 | 46.9° | 178.9° |
| H191 | C19 | C18 | H182 | 74.4° | 64.5° |
| H192 | C19 | C18 | C17 | 72.3° | 61.3° |
| H192 | C19 | C18 | H181 | 169.0° | 61.5° |
| H192 | C19 | C18 | H182 | 47.7° | 178.1° |
| C17 | C18 | H181 | H182 | 119.2° | 118.3° |
| C18 | C17 | C16 | H171 | 117.0° | 120.6° |
| C18 | C17 | C16 | H172 | 120.0° | 122.8° |
| C18 | C17 | H171 | H172 | 118.2° | 119.0° |
| C18 | C17 | C16 | N15 | 155.1° | 178.6° |
| C18 | C17 | C16 | H161 | 34.1° | 60.0° |
| C18 | C17 | C16 | H162 | 84.9° | 59.7° |
| H181 | C18 | C17 | C16 | 69.2° | 57.0° |
| H181 | C18 | C17 | H171 | 173.8° | 177.2° |
| H181 | C18 | C17 | H172 | 50.8° | 65.6° |
| H182 | C18 | C17 | C16 | 52.1° | 60.0° |
| H182 | C18 | C17 | H171 | 64.9° | 60.2° |
| H182 | C18 | C17 | H172 | 172.1° | 177.4° |
| C16 | C17 | H171 | H172 | 118.1° | 118.1° |
| C17 | C16 | N15 | H161 | 121.0° | 123.5° |
| C17 | C16 | N15 | H162 | 120.0° | 120.6° |
| C17 | C16 | H161 | H162 | 120.7° | 120.6° |
| C17 | C16 | N15 | C23 | 70.9° | 95.9° |
| C17 | C16 | N15 | C14 | 110.7° | 83.5° |
| H171 | C17 | C16 | N15 | 87.9° | 58.0° |
| H171 | C17 | C16 | H161 | 151.1° | 179.4° |
| H171 | C17 | C16 | H162 | 32.1° | 60.9° |
| H172 | C17 | C16 | N15 | 35.1° | 58.6° |
| H172 | C17 | C16 | H161 | 85.9° | 62.8° |
| H172 | C17 | C16 | H162 | 155.1° | 177.5° |
| N15 | C16 | H161 | H162 | 120.7° | 115.1° |
| C16 | N15 | C23 | C14 | 178.5° | 179.4° |
| C16 | N15 | C23 | H231 | 100.4° | 3.3° |
| C16 | N15 | C23 | H232 | 139.6° | 123.3° |
| C16 | N15 | C23 | H233 | 19.6° | 116.7° |
| C16 | N15 | C14 | C13 | 154.2° | 0.6° |
| C16 | N15 | C14 | C9 | 24.2° | 179.3° |
| H161 | C16 | N15 | C23 | 168.1° | 140.6° |
| H161 | C16 | N15 | C14 | 10.4° | 40.0° |
| H162 | C16 | N15 | C23 | 49.1° | 24.7° |
| H162 | C16 | N15 | C14 | 129.4° | 155.9° |
| N15 | C23 | H231 | H232 | 120.0° | 120.9° |
| N15 | C23 | H231 | H233 | 120.0° | 120.9° |
| N15 | C23 | H232 | H233 | 120.0° | 120.9° |
| C23 | N15 | C14 | C13 | 24.3° | 180.0° |
| C23 | N15 | C14 | C9 | 157.2° | 0.1° |
| C14 | N15 | C23 | H231 | 81.1° | 176.2° |
| C14 | N15 | C23 | H232 | 38.9° | 56.1° |
| C14 | N15 | C23 | H233 | 158.9° | 63.9° |
| N15 | C14 | C13 | C9 | 178.5° | 179.9° |
| N15 | C14 | C13 | C12 | 179.2° | 179.9° |
| N15 | C14 | C13 | H13 | 0.8° | 0.1° |
| N15 | C14 | C9 | C10 | 178.9° | 179.9° |
| N15 | C14 | C9 | H9 | 1.1° | 0.1° |
| H231 | C23 | H232 | H233 | 120.0° | 118.2° |
| C14 | C13 | C12 | H13 | 180.0° | 180.0° |
| C14 | C13 | C12 | C11 | 0.4° | 0.1° |
| C14 | C13 | C12 | H12 | 179.6° | 180.0° |
| C13 | C14 | C9 | C10 | 0.4° | 0.0° |
| C13 | C14 | C9 | H9 | 179.6° | 180.0° |
| C9 | C14 | C13 | C12 | 0.7° | 0.0° |
| C9 | C14 | C13 | H13 | 179.3° | 180.0° |
| C14 | C9 | C10 | H9 | 180.0° | 180.0° |
| C14 | C9 | C10 | C11 | 0.1° | 0.0° |
| C14 | C9 | C10 | H10 | 179.9° | 180.0° |
| C13 | C12 | C11 | H12 | 180.0° | 179.9° |
| C13 | C12 | C11 | C10 | 0.1° | 0.0° |
| C13 | C12 | C11 | C8 | 179.7° | 180.0° |
| H13 | C13 | C12 | C11 | 179.6° | 180.0° |
| H13 | C13 | C12 | H12 | 0.4° | 0.0° |
| C12 | C11 | C10 | C9 | 0.4° | 0.0° |
| C12 | C11 | C10 | C8 | 179.9° | 180.0° |
| C12 | C11 | C10 | H10 | 179.6° | 180.0° |
| C12 | C11 | C8 | C7 | 179.9° | 20.0° |
| C12 | C11 | C8 | H8 | 0.1° | 161.9° |
| H12 | C12 | C11 | C10 | 179.9° | 180.0° |
| H12 | C12 | C11 | C8 | 0.2° | 0.1° |
| C9 | C10 | C11 | H10 | 180.0° | 179.9° |
| C9 | C10 | C11 | C8 | 179.5° | 180.0° |
| H9 | C9 | C10 | C11 | 179.9° | 180.0° |
| H9 | C9 | C10 | H10 | 0.1° | 0.1° |
| C10 | C11 | C8 | C7 | 0.2° | 160.0° |
| C10 | C11 | C8 | H8 | 179.8° | 18.0° |
| H10 | C10 | C11 | C8 | 0.5° | 0.0° |
| C11 | C8 | C7 | H8 | 180.0° | 178.0° |
| C11 | C8 | C7 | C3 | 179.8° | 179.1° |
| C11 | C8 | C7 | H7 | 0.2° | 1.1° |
| C8 | C7 | C3 | H7 | 180.0° | 178.1° |
| C8 | C7 | C3 | C2 | 179.9° | 20.0° |
| C8 | C7 | C3 | C4 | 0.1° | 160.0° |
| H8 | C8 | C7 | C3 | 0.2° | 1.0° |
| H8 | C8 | C7 | H7 | 179.8° | 176.9° |
| C7 | C3 | C2 | C4 | 179.7° | 180.0° |
| C7 | C3 | C2 | C1 | 179.8° | 180.0° |
| C7 | C3 | C2 | H2 | 0.2° | 0.0° |
| C7 | C3 | C4 | C5 | 179.6° | 180.0° |
| C7 | C3 | C4 | H4 | 0.4° | 0.0° |
| H7 | C7 | C3 | C2 | 0.1° | 161.9° |
| H7 | C7 | C3 | C4 | 179.8° | 18.1° |
| C3 | C2 | C1 | H2 | 180.0° | 180.0° |
| C2 | C3 | C4 | C5 | 0.2° | 0.0° |
| C2 | C3 | C4 | H4 | 179.8° | 180.0° |
| C3 | C2 | C1 | C6 | 0.0° | 0.0° |
| C3 | C2 | C1 | H1 | 179.9° | 180.0° |
| C4 | C3 | C2 | C1 | 0.1° | 0.0° |
| C4 | C3 | C2 | H2 | 179.9° | 180.0° |
| C3 | C4 | C5 | H4 | 180.0° | 179.9° |
| C3 | C4 | C5 | C6 | 0.4° | 0.0° |
| C3 | C4 | C5 | H5 | 179.6° | 180.0° |
| C2 | C1 | C6 | C5 | 0.2° | 0.1° |
| C2 | C1 | C6 | H1 | 180.0° | 180.0° |
| C2 | C1 | C6 | N24 | 179.8° | 180.0° |
| H2 | C2 | C1 | C6 | 180.0° | 180.0° |
| H2 | C2 | C1 | H1 | 0.1° | 0.0° |
| C4 | C5 | C6 | H5 | 180.0° | 180.0° |
| C4 | C5 | C6 | C1 | 0.4° | 0.0° |
| C4 | C5 | C6 | N24 | 179.6° | 180.0° |
| H4 | C4 | C5 | C6 | 179.6° | 179.9° |
| H4 | C4 | C5 | H5 | 0.4° | 0.0° |
| C5 | C6 | C1 | N24 | 180.0° | 180.0° |
| C5 | C6 | C1 | H1 | 179.8° | 180.0° |
| C5 | C6 | N24 | O26 | 0.1° | 0.0° |
| C5 | C6 | N24 | O25 | 179.5° | 180.0° |
| H5 | C5 | C6 | C1 | 179.6° | 180.0° |
| H5 | C5 | C6 | N24 | 0.4° | 0.0° |
| C1 | C6 | N24 | O26 | 179.9° | 180.0° |
| C1 | C6 | N24 | O25 | 0.6° | 0.0° |
| N24 | C6 | C1 | H1 | 0.1° | 0.0° |
| C6 | N24 | O26 | O25 | 179.5° | 180.0° |
