NUD
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C1 | C2 | doub | 1.39Å | 1.37Å | Aromatic |
| C1 | C6 | sing | 1.39Å | 1.41Å | Aromatic |
| C2 | C3 | sing | 1.41Å | 1.42Å | Aromatic |
| C2 | N41 | sing | 1.39Å | 1.34Å | |
| C3 | C4 | doub | 1.40Å | 1.43Å | Aromatic |
| C3 | N9 | sing | 1.36Å | 1.38Å | |
| C4 | C5 | sing | 1.38Å | 1.39Å | Aromatic |
| C5 | C6 | doub | 1.39Å | 1.42Å | Aromatic |
| C5 | C8 | sing | 1.51Å | 1.54Å | |
| C6 | O7 | sing | 1.36Å | 1.32Å | |
| N9 | N10 | doub | 1.29Å | 1.28Å | |
| N10 | C11 | sing | 1.37Å | 1.41Å | |
| C11 | C12 | doub | 1.40Å | 1.39Å | Aromatic |
| C11 | C16 | sing | 1.40Å | 1.45Å | Aromatic |
| C12 | C13 | sing | 1.38Å | 1.39Å | Aromatic |
| C13 | C14 | doub | 1.38Å | 1.39Å | Aromatic |
| C14 | C15 | sing | 1.38Å | 1.37Å | Aromatic |
| C14 | S17 | sing | 1.76Å | 1.69Å | |
| C15 | C16 | doub | 1.38Å | 1.41Å | Aromatic |
| S17 | O18 | doub | 1.42Å | 1.43Å | |
| S17 | O19 | doub | 1.42Å | 1.49Å | |
| S17 | N20 | sing | 1.66Å | 1.62Å | |
| N20 | C21 | sing | 1.39Å | 1.37Å | |
| C21 | N22 | doub | 1.32Å | 1.33Å | Aromatic |
| C21 | C26 | sing | 1.39Å | 1.35Å | Aromatic |
| N22 | C23 | sing | 1.32Å | 1.36Å | Aromatic |
| C23 | C24 | doub | 1.38Å | 1.40Å | Aromatic |
| C24 | C25 | sing | 1.39Å | 1.41Å | Aromatic |
| C25 | C26 | doub | 1.38Å | 1.38Å | Aromatic |
| C1 | H1 | sing | 1.08Å | 1.08Å | |
| C4 | H4 | sing | 1.08Å | 1.08Å | |
| O7 | HO7 | sing | 0.97Å | 0.95Å | |
| C8 | H8 | sing | 1.09Å | 1.10Å | |
| C8 | H8A | sing | 1.09Å | 1.10Å | |
| C8 | H8B | sing | 1.09Å | 1.10Å | |
| C12 | H12 | sing | 1.08Å | 1.08Å | |
| C13 | H13 | sing | 1.08Å | 1.08Å | |
| C15 | H15 | sing | 1.08Å | 1.08Å | |
| C16 | H16 | sing | 1.08Å | 1.08Å | |
| N20 | HN20 | sing | 0.97Å | 1.00Å | |
| C23 | H23 | sing | 1.08Å | 1.08Å | |
| C24 | H24 | sing | 1.08Å | 1.08Å | |
| C25 | H25 | sing | 1.08Å | 1.08Å | |
| C26 | H26 | sing | 1.08Å | 1.08Å | |
| N41 | HN41 | sing | 0.97Å | 1.00Å | |
| N41 | HN4A | sing | 0.97Å | 1.00Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C2 | C1 | C6 | 122.4° | 120.0° |
| C1 | C2 | C3 | 117.5° | 119.7° |
| C1 | C2 | N41 | 121.3° | 120.2° |
| C2 | C1 | H1 | 118.8° | 120.0° |
| C1 | C6 | C5 | 119.9° | 120.3° |
| C1 | C6 | O7 | 119.0° | 119.8° |
| C6 | C1 | H1 | 118.8° | 120.0° |
| C3 | C2 | N41 | 121.1° | 120.1° |
| C2 | C3 | C4 | 121.5° | 119.7° |
| C2 | C3 | N9 | 115.0° | 120.1° |
| C2 | N41 | HN41 | 109.5° | 120.0° |
| C2 | N41 | HN4A | 109.5° | 120.0° |
| C4 | C3 | N9 | 123.3° | 120.2° |
| C3 | C4 | C5 | 119.4° | 120.0° |
| C3 | C4 | H4 | 120.3° | 120.0° |
| C3 | N9 | N10 | 120.8° | 120.0° |
| C4 | C5 | C6 | 119.1° | 120.3° |
| C4 | C5 | C8 | 122.1° | 119.8° |
| C5 | C4 | H4 | 120.3° | 120.0° |
| C6 | C5 | C8 | 118.8° | 119.9° |
| C5 | C6 | O7 | 121.0° | 119.8° |
| C5 | C8 | H8 | 109.5° | 109.4° |
| C5 | C8 | H8A | 109.5° | 109.4° |
| C5 | C8 | H8B | 109.5° | 109.5° |
| C6 | O7 | HO7 | 109.5° | 113.9° |
| N9 | N10 | C11 | 116.9° | 120.0° |
| N10 | C11 | C12 | 118.9° | 120.1° |
| N10 | C11 | C16 | 121.0° | 120.2° |
| C12 | C11 | C16 | 119.9° | 119.7° |
| C11 | C12 | C13 | 118.0° | 119.8° |
| C11 | C12 | H12 | 121.0° | 120.1° |
| C11 | C16 | C15 | 118.2° | 119.9° |
| C11 | C16 | H16 | 120.9° | 120.0° |
| C12 | C13 | C14 | 123.6° | 120.1° |
| C13 | C12 | H12 | 121.0° | 120.1° |
| C12 | C13 | H13 | 118.2° | 119.9° |
| C13 | C14 | C15 | 118.0° | 120.3° |
| C13 | C14 | S17 | 120.9° | 119.8° |
| C14 | C13 | H13 | 118.2° | 119.9° |
| C15 | C14 | S17 | 121.1° | 119.8° |
| C14 | C15 | C16 | 122.0° | 120.1° |
| C14 | C15 | H15 | 119.0° | 119.9° |
| C14 | S17 | O18 | 104.8° | 106.4° |
| C14 | S17 | O19 | 109.5° | 106.4° |
| C14 | S17 | N20 | 107.5° | 107.2° |
| C16 | C15 | H15 | 119.0° | 119.9° |
| C15 | C16 | H16 | 120.8° | 120.1° |
| O18 | S17 | O19 | 113.7° | 123.2° |
| O18 | S17 | N20 | 109.1° | 106.4° |
| O19 | S17 | N20 | 111.9° | 106.4° |
| S17 | N20 | C21 | 123.2° | 120.0° |
| S17 | N20 | HN20 | 105.9° | 120.0° |
| N20 | C21 | N22 | 115.6° | 119.7° |
| N20 | C21 | C26 | 126.1° | 119.7° |
| C21 | N20 | HN20 | 105.9° | 120.0° |
| N22 | C21 | C26 | 118.3° | 120.6° |
| C21 | N22 | C23 | 125.9° | 121.6° |
| C21 | C26 | C25 | 120.7° | 119.1° |
| C21 | C26 | H26 | 119.7° | 120.4° |
| N22 | C23 | C24 | 115.9° | 120.9° |
| N22 | C23 | H23 | 122.0° | 119.6° |
| C23 | C24 | C25 | 119.4° | 119.3° |
| C24 | C23 | H23 | 122.0° | 119.6° |
| C23 | C24 | H24 | 120.3° | 120.3° |
| C24 | C25 | C26 | 119.4° | 118.5° |
| C25 | C24 | H24 | 120.3° | 120.3° |
| C24 | C25 | H25 | 120.3° | 120.7° |
| C26 | C25 | H25 | 120.3° | 120.8° |
| C25 | C26 | H26 | 119.7° | 120.4° |
| H8 | C8 | H8A | 109.5° | 109.5° |
| H8 | C8 | H8B | 109.5° | 109.5° |
| H8A | C8 | H8B | 109.5° | 109.4° |
| HN41 | N41 | HN4A | 109.5° | 120.0° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C2 | C1 | C6 | H1 | 180.0° | 179.8° |
| C1 | C2 | C3 | N41 | 178.4° | 180.0° |
| C1 | C2 | C3 | C4 | 3.7° | 0.0° |
| C1 | C2 | C3 | N9 | 179.9° | 180.0° |
| C2 | C1 | C6 | C5 | 0.4° | 0.0° |
| C2 | C1 | C6 | O7 | 177.0° | 180.0° |
| C1 | C2 | N41 | HN41 | 180.0° | 0.0° |
| C1 | C2 | N41 | HN4A | 60.0° | 180.0° |
| C6 | C1 | C2 | C3 | 3.2° | 0.0° |
| C6 | C1 | C2 | N41 | 178.4° | 180.0° |
| C1 | C6 | C5 | C4 | 2.1° | 0.0° |
| C1 | C6 | C5 | O7 | 177.4° | 179.9° |
| C1 | C6 | C5 | C8 | 178.3° | 180.0° |
| C1 | C6 | O7 | HO7 | 180.0° | 90.0° |
| C2 | C3 | C4 | N9 | 176.1° | 180.0° |
| C2 | C3 | C4 | C5 | 1.3° | 0.0° |
| C2 | C3 | N9 | N10 | 179.0° | 180.0° |
| C3 | C2 | C1 | H1 | 176.7° | 179.7° |
| C2 | C3 | C4 | H4 | 178.7° | 180.0° |
| C3 | C2 | N41 | HN41 | 1.7° | 180.0° |
| C3 | C2 | N41 | HN4A | 121.7° | 0.0° |
| N41 | C2 | C3 | C4 | 178.0° | 180.0° |
| N41 | C2 | C3 | N9 | 1.5° | 0.0° |
| N41 | C2 | C1 | H1 | 1.6° | 0.3° |
| C2 | N41 | HN41 | HN4A | 120.0° | 180.0° |
| C3 | C4 | C5 | H4 | 180.0° | 180.0° |
| C3 | C4 | C5 | C6 | 1.6° | 0.0° |
| C3 | C4 | C5 | C8 | 178.7° | 180.0° |
| C4 | C3 | N9 | N10 | 2.7° | 0.0° |
| N9 | C3 | C4 | C5 | 177.4° | 180.0° |
| C3 | N9 | N10 | C11 | 180.0° | 180.0° |
| N9 | C3 | C4 | H4 | 2.6° | 0.0° |
| C4 | C5 | C6 | C8 | 179.7° | 180.0° |
| C4 | C5 | C6 | O7 | 179.5° | 180.0° |
| C4 | C5 | C8 | H8 | 89.8° | 90.0° |
| C4 | C5 | C8 | H8A | 150.2° | 150.0° |
| C4 | C5 | C8 | H8B | 30.2° | 30.0° |
| C5 | C6 | C1 | H1 | 179.5° | 179.7° |
| C6 | C5 | C4 | H4 | 178.4° | 180.0° |
| C5 | C6 | O7 | HO7 | 2.5° | 90.0° |
| C6 | C5 | C8 | H8 | 89.8° | 90.0° |
| C6 | C5 | C8 | H8A | 30.2° | 30.0° |
| C6 | C5 | C8 | H8B | 150.2° | 150.0° |
| C8 | C5 | C6 | O7 | 0.8° | 0.0° |
| C8 | C5 | C4 | H4 | 1.2° | 0.0° |
| C5 | C8 | H8 | H8A | 120.0° | 120.0° |
| C5 | C8 | H8 | H8B | 120.0° | 120.0° |
| C5 | C8 | H8A | H8B | 120.0° | 120.0° |
| O7 | C6 | C1 | H1 | 3.0° | 0.2° |
| N9 | N10 | C11 | C12 | 170.2° | 179.9° |
| N9 | N10 | C11 | C16 | 4.7° | 0.3° |
| N10 | C11 | C12 | C16 | 174.9° | 179.7° |
| N10 | C11 | C12 | C13 | 178.8° | 180.0° |
| N10 | C11 | C16 | C15 | 175.8° | 179.7° |
| N10 | C11 | C12 | H12 | 1.2° | 0.1° |
| N10 | C11 | C16 | H16 | 4.2° | 0.0° |
| C11 | C12 | C13 | H12 | 180.0° | 179.9° |
| C11 | C12 | C13 | C14 | 5.5° | 0.0° |
| C12 | C11 | C16 | C15 | 1.0° | 0.7° |
| C11 | C12 | C13 | H13 | 174.5° | 179.9° |
| C12 | C11 | C16 | H16 | 178.9° | 179.7° |
| C16 | C11 | C12 | C13 | 3.9° | 0.3° |
| C11 | C16 | C15 | C14 | 0.5° | 0.7° |
| C11 | C16 | C15 | H16 | 180.0° | 179.7° |
| C16 | C11 | C12 | H12 | 176.1° | 179.8° |
| C11 | C16 | C15 | H15 | 179.5° | 179.6° |
| C12 | C13 | C14 | H13 | 180.0° | 179.9° |
| C12 | C13 | C14 | C15 | 4.1° | 0.0° |
| C12 | C13 | C14 | S17 | 175.6° | 180.0° |
| C13 | C14 | C15 | S17 | 179.6° | 180.0° |
| C13 | C14 | C15 | C16 | 0.9° | 0.3° |
| C13 | C14 | S17 | O18 | 36.9° | 156.5° |
| C13 | C14 | S17 | O19 | 159.2° | 23.5° |
| C13 | C14 | S17 | N20 | 79.1° | 90.0° |
| C14 | C13 | C12 | H12 | 174.5° | 179.9° |
| C13 | C14 | C15 | H15 | 179.1° | 180.0° |
| C14 | C15 | C16 | H15 | 180.0° | 179.7° |
| C15 | C14 | S17 | O18 | 142.7° | 23.5° |
| C15 | C14 | S17 | O19 | 20.4° | 156.4° |
| C15 | C14 | S17 | N20 | 101.3° | 90.0° |
| C15 | C14 | C13 | H13 | 175.9° | 180.0° |
| C14 | C15 | C16 | H16 | 179.5° | 179.7° |
| S17 | C14 | C15 | C16 | 178.7° | 179.7° |
| C14 | S17 | O18 | O19 | 119.5° | 123.0° |
| C14 | S17 | O18 | N20 | 114.9° | 114.1° |
| C14 | S17 | O19 | N20 | 119.1° | 114.1° |
| C14 | S17 | N20 | C21 | 78.6° | 65.0° |
| S17 | C14 | C13 | H13 | 4.4° | 0.0° |
| S17 | C14 | C15 | H15 | 1.3° | 0.0° |
| C14 | S17 | N20 | HN20 | 159.5° | 115.0° |
| O18 | S17 | O19 | N20 | 124.1° | 122.9° |
| O18 | S17 | N20 | C21 | 168.3° | 48.6° |
| O18 | S17 | N20 | HN20 | 46.4° | 131.5° |
| O19 | S17 | N20 | C21 | 41.6° | 178.5° |
| O19 | S17 | N20 | HN20 | 80.2° | 1.4° |
| S17 | N20 | C21 | HN20 | 121.9° | 179.9° |
| S17 | N20 | C21 | N22 | 174.4° | 0.1° |
| S17 | N20 | C21 | C26 | 5.0° | 179.7° |
| N20 | C21 | N22 | C26 | 179.5° | 179.7° |
| N20 | C21 | N22 | C23 | 176.3° | 179.9° |
| N20 | C21 | C26 | C25 | 178.0° | 179.8° |
| N20 | C21 | C26 | H26 | 2.0° | 0.0° |
| C21 | N22 | C23 | C24 | 6.1° | 0.1° |
| N22 | C21 | C26 | C25 | 2.5° | 0.6° |
| N22 | C21 | N20 | HN20 | 52.5° | 180.0° |
| C21 | N22 | C23 | H23 | 173.9° | 180.0° |
| N22 | C21 | C26 | H26 | 177.4° | 179.7° |
| C26 | C21 | N22 | C23 | 4.2° | 0.3° |
| C21 | C26 | C25 | C24 | 3.3° | 0.5° |
| C21 | C26 | C25 | H26 | 180.0° | 179.7° |
| C26 | C21 | N20 | HN20 | 126.9° | 0.4° |
| C21 | C26 | C25 | H25 | 176.7° | 179.7° |
| N22 | C23 | C24 | H23 | 180.0° | 179.9° |
| N22 | C23 | C24 | C25 | 6.4° | 0.1° |
| N22 | C23 | C24 | H24 | 173.6° | 180.0° |
| C23 | C24 | C25 | H24 | 180.0° | 180.0° |
| C23 | C24 | C25 | C26 | 5.3° | 0.2° |
| C23 | C24 | C25 | H25 | 174.7° | 180.0° |
| C24 | C25 | C26 | H25 | 180.0° | 179.8° |
| C25 | C24 | C23 | H23 | 173.6° | 180.0° |
| C24 | C25 | C26 | H26 | 176.7° | 179.7° |
| C26 | C25 | C24 | H24 | 174.7° | 179.7° |
| H8 | C8 | H8A | H8B | 120.0° | 120.1° |
| H12 | C12 | C13 | H13 | 5.5° | 0.0° |
| H15 | C15 | C16 | H16 | 0.5° | 0.0° |
| H23 | C23 | C24 | H24 | 6.4° | 0.1° |
| H24 | C24 | C25 | H25 | 5.3° | 0.1° |
| H25 | C25 | C26 | H26 | 3.3° | 0.0° |
