NTD
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| O1 | C5 | doub | 1.21Å | 1.23Å | |
| C5 | C2 | sing | 1.51Å | 1.53Å | |
| C5 | C6 | sing | 1.42Å | 1.39Å | |
| C2 | C3 | sing | 1.53Å | 1.53Å | |
| C2 | H21 | sing | 1.09Å | 1.11Å | |
| C2 | H22 | sing | 1.09Å | 1.12Å | |
| C3 | C4 | sing | 1.53Å | 1.53Å | |
| C3 | H31 | sing | 1.09Å | 1.12Å | |
| C3 | H32 | sing | 1.09Å | 1.11Å | |
| C4 | C1 | sing | 1.51Å | 1.53Å | |
| C4 | H41 | sing | 1.09Å | 1.12Å | |
| C4 | H42 | sing | 1.09Å | 1.12Å | |
| C1 | O5 | doub | 1.21Å | 1.23Å | |
| C1 | C6 | sing | 1.41Å | 1.39Å | |
| C6 | C7 | doub | 1.40Å | 1.53Å | |
| C7 | O7 | sing | 1.35Å | 1.36Å | |
| C7 | C8 | sing | 1.47Å | 1.53Å | |
| O7 | HO7 | sing | 0.97Å | 0.95Å | |
| C8 | C13 | doub | 1.40Å | 1.39Å | Aromatic |
| C8 | C9 | sing | 1.40Å | 1.39Å | Aromatic |
| C13 | C12 | sing | 1.38Å | 1.39Å | Aromatic |
| C13 | H13 | sing | 1.08Å | 1.10Å | |
| C12 | C11 | doub | 1.38Å | 1.39Å | Aromatic |
| C12 | H12 | sing | 1.08Å | 1.10Å | |
| C11 | C14 | sing | 1.51Å | 1.53Å | |
| C11 | C10 | sing | 1.38Å | 1.39Å | Aromatic |
| C14 | F2 | sing | 1.40Å | 1.33Å | |
| C14 | F3 | sing | 1.40Å | 1.33Å | |
| C14 | F1 | sing | 1.40Å | 1.33Å | |
| C10 | C9 | doub | 1.38Å | 1.39Å | Aromatic |
| C10 | H10 | sing | 1.08Å | 1.10Å | |
| C9 | N | sing | 1.48Å | 1.33Å | |
| N | ON2 | doub | 1.22Å | 1.41Å | |
| N | ON1 | sing | 1.22Å | 1.43Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| O1 | C5 | C2 | 118.1° | 119.8° |
| O1 | C5 | C6 | 118.8° | 119.8° |
| C2 | C5 | C6 | 123.0° | 120.4° |
| C5 | C2 | C3 | 110.2° | 109.4° |
| C5 | C2 | H21 | 112.0° | 109.5° |
| C5 | C2 | H22 | 111.9° | 109.5° |
| C5 | C6 | C1 | 118.4° | 120.7° |
| C5 | C6 | C7 | 120.7° | 119.6° |
| C3 | C2 | H21 | 111.9° | 109.5° |
| C3 | C2 | H22 | 111.9° | 109.4° |
| C2 | C3 | C4 | 110.2° | 109.2° |
| C2 | C3 | H31 | 111.9° | 109.5° |
| C2 | C3 | H32 | 112.0° | 109.5° |
| H21 | C2 | H22 | 98.5° | 109.5° |
| C4 | C3 | H31 | 112.0° | 109.5° |
| C4 | C3 | H32 | 111.9° | 109.5° |
| C3 | C4 | C1 | 109.5° | 109.5° |
| C3 | C4 | H41 | 112.2° | 109.5° |
| C3 | C4 | H42 | 112.2° | 109.5° |
| H31 | C3 | H32 | 98.5° | 109.5° |
| C1 | C4 | H41 | 112.2° | 109.7° |
| C1 | C4 | H42 | 112.2° | 109.3° |
| C4 | C1 | O5 | 117.9° | 119.8° |
| C4 | C1 | C6 | 123.0° | 120.4° |
| H41 | C4 | H42 | 98.2° | 109.4° |
| O5 | C1 | C6 | 119.1° | 119.8° |
| C1 | C6 | C7 | 120.9° | 119.7° |
| C6 | C7 | O7 | 120.1° | 120.0° |
| C6 | C7 | C8 | 120.9° | 120.0° |
| O7 | C7 | C8 | 119.0° | 120.0° |
| C7 | O7 | HO7 | 120.1° | 119.9° |
| C7 | C8 | C13 | 119.3° | 120.1° |
| C7 | C8 | C9 | 120.8° | 120.2° |
| C13 | C8 | C9 | 119.6° | 119.7° |
| C8 | C13 | C12 | 120.2° | 119.7° |
| C8 | C13 | H13 | 120.0° | 120.1° |
| C8 | C9 | C10 | 120.1° | 119.8° |
| C8 | C9 | N | 120.7° | 120.1° |
| C12 | C13 | H13 | 119.8° | 120.1° |
| C13 | C12 | C11 | 120.2° | 120.2° |
| C13 | C12 | H12 | 120.0° | 119.9° |
| C11 | C12 | H12 | 119.8° | 119.9° |
| C12 | C11 | C14 | 120.4° | 119.9° |
| C12 | C11 | C10 | 119.4° | 120.3° |
| C14 | C11 | C10 | 120.2° | 119.8° |
| C11 | C14 | F2 | 109.1° | 109.5° |
| C11 | C14 | F3 | 110.8° | 109.4° |
| C11 | C14 | F1 | 110.2° | 109.5° |
| C11 | C10 | C9 | 120.5° | 120.2° |
| C11 | C10 | H10 | 119.7° | 119.9° |
| F2 | C14 | F3 | 108.8° | 109.5° |
| F2 | C14 | F1 | 110.0° | 109.5° |
| F3 | C14 | F1 | 108.0° | 109.5° |
| C9 | C10 | H10 | 119.8° | 119.9° |
| C10 | C9 | N | 119.2° | 120.1° |
| C9 | N | ON2 | 120.8° | 120.0° |
| C9 | N | ON1 | 119.6° | 120.0° |
| ON2 | N | ON1 | 119.6° | 120.0° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| O1 | C5 | C2 | C6 | 179.4° | 179.9° |
| O1 | C5 | C2 | C3 | 155.7° | 150.3° |
| O1 | C5 | C2 | H21 | 79.0° | 30.3° |
| O1 | C5 | C2 | H22 | 30.5° | 89.8° |
| O1 | C5 | C6 | C1 | 176.1° | 179.8° |
| O1 | C5 | C6 | C7 | 3.6° | 0.0° |
| C5 | C2 | C3 | H21 | 125.3° | 120.0° |
| C5 | C2 | C3 | H22 | 125.3° | 120.0° |
| C5 | C2 | H21 | H22 | 117.9° | 120.1° |
| C5 | C2 | C3 | C4 | 53.3° | 58.8° |
| C5 | C2 | C3 | H31 | 178.6° | 61.1° |
| C5 | C2 | C3 | H32 | 72.0° | 178.7° |
| C2 | C5 | C6 | C1 | 3.3° | 0.1° |
| C2 | C5 | C6 | C7 | 177.0° | 179.9° |
| C6 | C5 | C2 | C3 | 24.9° | 29.8° |
| C6 | C5 | C2 | H21 | 100.4° | 149.8° |
| C6 | C5 | C2 | H22 | 150.1° | 90.1° |
| C5 | C6 | C1 | C4 | 1.8° | 0.4° |
| C5 | C6 | C1 | O5 | 177.9° | 179.9° |
| C5 | C6 | C1 | C7 | 179.7° | 179.8° |
| C5 | C6 | C7 | O7 | 165.6° | 6.6° |
| C5 | C6 | C7 | C8 | 14.8° | 173.4° |
| C3 | C2 | H21 | H22 | 117.9° | 120.0° |
| C2 | C3 | C4 | H31 | 125.2° | 119.9° |
| C2 | C3 | C4 | H32 | 125.3° | 119.9° |
| C2 | C3 | H31 | H32 | 117.9° | 120.1° |
| C2 | C3 | C4 | C1 | 54.4° | 58.6° |
| C2 | C3 | C4 | H41 | 70.9° | 178.8° |
| C2 | C3 | C4 | H42 | 179.6° | 61.2° |
| H21 | C2 | C3 | C4 | 72.0° | 178.8° |
| H21 | C2 | C3 | H31 | 53.3° | 58.8° |
| H21 | C2 | C3 | H32 | 162.8° | 61.3° |
| H22 | C2 | C3 | C4 | 178.6° | 61.2° |
| H22 | C2 | C3 | H31 | 56.2° | 178.9° |
| H22 | C2 | C3 | H32 | 53.3° | 58.7° |
| C4 | C3 | H31 | H32 | 117.9° | 120.1° |
| C3 | C4 | C1 | H41 | 125.2° | 120.2° |
| C3 | C4 | C1 | H42 | 125.3° | 119.9° |
| C3 | C4 | H41 | H42 | 118.1° | 120.0° |
| C3 | C4 | C1 | O5 | 152.7° | 150.3° |
| C3 | C4 | C1 | C6 | 27.6° | 29.3° |
| H31 | C3 | C4 | C1 | 179.6° | 61.4° |
| H31 | C3 | C4 | H41 | 54.3° | 58.9° |
| H31 | C3 | C4 | H42 | 55.1° | 178.8° |
| H32 | C3 | C4 | C1 | 70.9° | 178.5° |
| H32 | C3 | C4 | H41 | 163.8° | 61.3° |
| H32 | C3 | C4 | H42 | 54.3° | 58.7° |
| C1 | C4 | H41 | H42 | 118.1° | 119.9° |
| C4 | C1 | O5 | C6 | 179.7° | 179.5° |
| C4 | C1 | C6 | C7 | 178.5° | 179.8° |
| H41 | C4 | C1 | O5 | 82.1° | 30.1° |
| H41 | C4 | C1 | C6 | 97.6° | 149.4° |
| H42 | C4 | C1 | O5 | 27.4° | 89.9° |
| H42 | C4 | C1 | C6 | 152.9° | 90.6° |
| O5 | C1 | C6 | C7 | 1.8° | 0.3° |
| C1 | C6 | C7 | O7 | 14.0° | 173.2° |
| C1 | C6 | C7 | C8 | 165.5° | 6.8° |
| C6 | C7 | O7 | C8 | 179.5° | 180.0° |
| C6 | C7 | O7 | HO7 | 180.0° | 145.0° |
| C6 | C7 | C8 | C13 | 73.8° | 114.6° |
| C6 | C7 | C8 | C9 | 112.6° | 65.5° |
| O7 | C7 | C8 | C13 | 105.7° | 65.3° |
| O7 | C7 | C8 | C9 | 67.8° | 114.5° |
| C8 | C7 | O7 | HO7 | 0.4° | 35.0° |
| C7 | C8 | C13 | C9 | 173.6° | 179.8° |
| C7 | C8 | C13 | C12 | 173.2° | 180.0° |
| C7 | C8 | C13 | H13 | 6.8° | 0.0° |
| C7 | C8 | C9 | C10 | 173.1° | 179.7° |
| C7 | C8 | C9 | N | 9.1° | 0.2° |
| C8 | C13 | C12 | H13 | 180.0° | 180.0° |
| C8 | C13 | C12 | C11 | 0.3° | 0.1° |
| C8 | C13 | C12 | H12 | 179.7° | 180.0° |
| C13 | C8 | C9 | C10 | 0.4° | 0.5° |
| C13 | C8 | C9 | N | 177.4° | 180.0° |
| C9 | C8 | C13 | C12 | 0.4° | 0.2° |
| C9 | C8 | C13 | H13 | 179.6° | 179.8° |
| C8 | C9 | C10 | C11 | 0.3° | 0.6° |
| C8 | C9 | C10 | N | 177.8° | 179.4° |
| C8 | C9 | C10 | H10 | 179.7° | 179.7° |
| C8 | C9 | N | ON2 | 1.5° | 173.3° |
| C8 | C9 | N | ON1 | 179.5° | 6.7° |
| C13 | C12 | C11 | H12 | 180.0° | 179.9° |
| C13 | C12 | C11 | C14 | 178.1° | 180.0° |
| C13 | C12 | C11 | C10 | 0.9° | 0.0° |
| H13 | C13 | C12 | C11 | 179.7° | 180.0° |
| H13 | C13 | C12 | H12 | 0.3° | 0.0° |
| C12 | C11 | C14 | C10 | 179.0° | 180.0° |
| C12 | C11 | C14 | F2 | 82.6° | 0.0° |
| C12 | C11 | C14 | F3 | 157.7° | 120.0° |
| C12 | C11 | C14 | F1 | 38.3° | 120.0° |
| C12 | C11 | C10 | C9 | 0.9° | 0.3° |
| C12 | C11 | C10 | H10 | 179.1° | 180.0° |
| H12 | C12 | C11 | C14 | 1.9° | 0.0° |
| H12 | C12 | C11 | C10 | 179.0° | 180.0° |
| C11 | C14 | F2 | F3 | 120.9° | 120.0° |
| C11 | C14 | F2 | F1 | 120.9° | 120.0° |
| C11 | C14 | F3 | F1 | 120.7° | 120.0° |
| C14 | C11 | C10 | C9 | 178.1° | 179.7° |
| C14 | C11 | C10 | H10 | 1.9° | 0.0° |
| C10 | C11 | C14 | F2 | 96.5° | 180.0° |
| C10 | C11 | C14 | F3 | 23.2° | 60.1° |
| C10 | C11 | C14 | F1 | 142.7° | 60.0° |
| C11 | C10 | C9 | H10 | 180.0° | 179.7° |
| C11 | C10 | C9 | N | 178.1° | 180.0° |
| F2 | C14 | F3 | F1 | 119.4° | 120.0° |
| C10 | C9 | N | ON2 | 176.3° | 6.1° |
| C10 | C9 | N | ON1 | 2.6° | 173.9° |
| H10 | C10 | C9 | N | 1.9° | 0.3° |
| C9 | N | ON2 | ON1 | 178.9° | 180.0° |
