DD3
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C14 | C12 | sing | 1.51Å | 1.49Å | |
| C14 | C15 | doub | 1.38Å | 1.39Å | Aromatic |
| C14 | C19 | sing | 1.38Å | 1.40Å | Aromatic |
| C13 | C12 | sing | 1.53Å | 1.52Å | |
| C12 | O11 | sing | 1.43Å | 1.43Å | |
| C17 | C16 | doub | 1.38Å | 1.40Å | Aromatic |
| C17 | C18 | sing | 1.38Å | 1.40Å | Aromatic |
| C16 | C15 | sing | 1.38Å | 1.39Å | Aromatic |
| C16 | CL2 | sing | 1.74Å | 1.80Å | |
| N3 | C4 | doub | 1.33Å | 1.35Å | Aromatic |
| N3 | C2 | sing | 1.33Å | 1.36Å | Aromatic |
| C10 | C5 | doub | 1.40Å | 1.49Å | Aromatic |
| C10 | C9 | sing | 1.38Å | 1.41Å | Aromatic |
| C10 | O11 | sing | 1.36Å | 1.38Å | |
| C8 | C7 | sing | 1.36Å | 1.40Å | Aromatic |
| C8 | C9 | doub | 1.39Å | 1.40Å | Aromatic |
| C7 | C6 | doub | 1.40Å | 1.39Å | Aromatic |
| C5 | C4 | sing | 1.41Å | 1.50Å | Aromatic |
| C5 | C6 | sing | 1.42Å | 1.49Å | Aromatic |
| C4 | N22 | sing | 1.38Å | 1.36Å | |
| C19 | C18 | doub | 1.38Å | 1.40Å | Aromatic |
| C6 | N1 | sing | 1.34Å | 1.35Å | Aromatic |
| N1 | C2 | doub | 1.32Å | 1.36Å | Aromatic |
| C2 | N21 | sing | 1.38Å | 1.35Å | |
| C13 | H13 | sing | 1.09Å | 1.10Å | |
| C13 | H13A | sing | 1.09Å | 1.10Å | |
| C13 | H13B | sing | 1.09Å | 1.10Å | |
| C12 | H12 | sing | 1.09Å | 1.10Å | |
| C17 | H17 | sing | 1.08Å | 1.08Å | |
| C15 | H15 | sing | 1.08Å | 1.08Å | |
| C8 | H8 | sing | 1.08Å | 1.08Å | |
| C7 | H7 | sing | 1.08Å | 1.08Å | |
| C19 | H19 | sing | 1.08Å | 1.08Å | |
| C9 | H9 | sing | 1.08Å | 1.08Å | |
| C18 | H18 | sing | 1.08Å | 1.08Å | |
| N22 | HN22 | sing | 0.97Å | 1.00Å | |
| N22 | HN2A | sing | 0.97Å | 1.00Å | |
| N21 | HN21 | sing | 0.97Å | 1.00Å | |
| N21 | HN2B | sing | 0.97Å | 1.00Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C12 | C14 | C15 | 119.4° | 120.0° |
| C12 | C14 | C19 | 121.0° | 120.0° |
| C14 | C12 | C13 | 110.0° | 109.5° |
| C14 | C12 | O11 | 111.0° | 109.4° |
| C14 | C12 | H12 | 107.7° | 109.5° |
| C15 | C14 | C19 | 119.7° | 120.0° |
| C14 | C15 | C16 | 120.5° | 120.0° |
| C14 | C15 | H15 | 119.7° | 120.0° |
| C14 | C19 | C18 | 120.0° | 120.0° |
| C14 | C19 | H19 | 120.0° | 120.0° |
| C13 | C12 | O11 | 108.1° | 109.4° |
| C12 | C13 | H13 | 109.5° | 109.5° |
| C12 | C13 | H13A | 109.4° | 109.5° |
| C12 | C13 | H13B | 109.5° | 109.5° |
| C13 | C12 | H12 | 110.5° | 109.5° |
| C12 | O11 | C10 | 125.8° | 117.0° |
| O11 | C12 | H12 | 109.5° | 109.5° |
| C16 | C17 | C18 | 119.8° | 119.9° |
| C17 | C16 | C15 | 120.0° | 120.0° |
| C17 | C16 | CL2 | 122.0° | 120.0° |
| C16 | C17 | H17 | 120.1° | 120.0° |
| C17 | C18 | C19 | 119.9° | 120.1° |
| C18 | C17 | H17 | 120.1° | 120.1° |
| C17 | C18 | H18 | 120.1° | 119.9° |
| C15 | C16 | CL2 | 118.0° | 120.0° |
| C16 | C15 | H15 | 119.7° | 120.0° |
| C4 | N3 | C2 | 122.1° | 121.4° |
| N3 | C4 | C5 | 117.7° | 118.4° |
| N3 | C4 | N22 | 118.3° | 120.8° |
| N3 | C2 | N1 | 123.2° | 122.8° |
| N3 | C2 | N21 | 117.4° | 118.6° |
| C5 | C10 | C9 | 118.0° | 119.3° |
| C5 | C10 | O11 | 119.0° | 120.3° |
| C10 | C5 | C4 | 124.8° | 122.0° |
| C10 | C5 | C6 | 118.2° | 119.6° |
| C9 | C10 | O11 | 123.0° | 120.4° |
| C10 | C9 | C8 | 121.5° | 120.7° |
| C10 | C9 | H9 | 119.3° | 119.7° |
| C7 | C8 | C9 | 122.1° | 121.1° |
| C8 | C7 | C6 | 120.8° | 119.9° |
| C7 | C8 | H8 | 118.9° | 119.5° |
| C8 | C7 | H7 | 119.6° | 120.1° |
| C9 | C8 | H8 | 118.9° | 119.5° |
| C8 | C9 | H9 | 119.3° | 119.7° |
| C7 | C6 | C5 | 119.5° | 119.5° |
| C7 | C6 | N1 | 121.7° | 121.8° |
| C6 | C7 | H7 | 119.6° | 120.1° |
| C4 | C5 | C6 | 117.0° | 118.4° |
| C5 | C4 | N22 | 123.9° | 120.8° |
| C5 | C6 | N1 | 118.8° | 118.7° |
| C4 | N22 | HN22 | 109.5° | 120.0° |
| C4 | N22 | HN2A | 109.4° | 120.0° |
| C18 | C19 | H19 | 120.0° | 120.0° |
| C19 | C18 | H18 | 120.0° | 120.0° |
| C6 | N1 | C2 | 121.1° | 120.4° |
| N1 | C2 | N21 | 119.4° | 118.6° |
| C2 | N21 | HN21 | 109.5° | 120.0° |
| C2 | N21 | HN2B | 109.4° | 120.0° |
| H13 | C13 | H13A | 109.5° | 109.5° |
| H13 | C13 | H13B | 109.4° | 109.4° |
| H13A | C13 | H13B | 109.5° | 109.5° |
| HN22 | N22 | HN2A | 109.5° | 119.9° |
| HN21 | N21 | HN2B | 109.4° | 120.0° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C12 | C14 | C15 | C19 | 179.6° | 179.7° |
| C14 | C12 | C13 | O11 | 121.4° | 119.9° |
| C14 | C12 | C13 | H12 | 118.8° | 120.0° |
| C14 | C12 | O11 | H12 | 118.7° | 120.0° |
| C12 | C14 | C15 | C16 | 179.6° | 179.9° |
| C14 | C12 | O11 | C10 | 64.2° | 154.8° |
| C12 | C14 | C19 | C18 | 179.8° | 180.0° |
| C14 | C12 | C13 | H13 | 42.2° | 60.0° |
| C14 | C12 | C13 | H13A | 77.7° | 180.0° |
| C14 | C12 | C13 | H13B | 162.2° | 59.9° |
| C12 | C14 | C15 | H15 | 0.4° | 0.1° |
| C12 | C14 | C19 | H19 | 0.2° | 0.0° |
| C15 | C14 | C12 | C13 | 85.7° | 95.0° |
| C15 | C14 | C12 | O11 | 34.0° | 145.0° |
| C14 | C15 | C16 | C17 | 0.1° | 0.0° |
| C14 | C15 | C16 | H15 | 180.0° | 180.0° |
| C14 | C15 | C16 | CL2 | 179.9° | 179.8° |
| C15 | C14 | C19 | C18 | 0.2° | 0.3° |
| C15 | C14 | C12 | H12 | 153.8° | 25.0° |
| C15 | C14 | C19 | H19 | 179.8° | 179.7° |
| C19 | C14 | C12 | C13 | 94.8° | 84.7° |
| C19 | C14 | C12 | O11 | 145.6° | 35.3° |
| C14 | C19 | C18 | C17 | 0.3° | 0.0° |
| C19 | C14 | C15 | C16 | 0.0° | 0.3° |
| C14 | C19 | C18 | H19 | 180.0° | 180.0° |
| C19 | C14 | C12 | H12 | 25.7° | 155.3° |
| C19 | C14 | C15 | H15 | 179.9° | 179.8° |
| C14 | C19 | C18 | H18 | 179.7° | 179.7° |
| C13 | C12 | O11 | H12 | 120.5° | 120.0° |
| C13 | C12 | O11 | C10 | 175.1° | 85.2° |
| C12 | C13 | H13 | H13A | 120.0° | 120.0° |
| C12 | C13 | H13 | H13B | 120.0° | 120.0° |
| C12 | C13 | H13A | H13B | 120.0° | 120.1° |
| C12 | O11 | C10 | C5 | 167.2° | 174.6° |
| C12 | O11 | C10 | C9 | 12.9° | 5.4° |
| O11 | C12 | C13 | H13 | 79.1° | 180.0° |
| O11 | C12 | C13 | H13A | 160.9° | 60.1° |
| O11 | C12 | C13 | H13B | 40.8° | 60.0° |
| C16 | C17 | C18 | H17 | 180.0° | 179.7° |
| C17 | C16 | C15 | CL2 | 179.9° | 179.7° |
| C16 | C17 | C18 | C19 | 0.1° | 0.3° |
| C17 | C16 | C15 | H15 | 179.9° | 180.0° |
| C16 | C17 | C18 | H18 | 179.9° | 180.0° |
| C18 | C17 | C16 | C15 | 0.1° | 0.3° |
| C18 | C17 | C16 | CL2 | 180.0° | 180.0° |
| C17 | C18 | C19 | H18 | 180.0° | 179.7° |
| C17 | C18 | C19 | H19 | 179.8° | 180.0° |
| C15 | C16 | C17 | H17 | 179.9° | 180.0° |
| CL2 | C16 | C17 | H17 | 0.0° | 0.3° |
| CL2 | C16 | C15 | H15 | 0.0° | 0.2° |
| N3 | C4 | C5 | C10 | 180.0° | 180.0° |
| N3 | C4 | C5 | N22 | 179.8° | 180.0° |
| N3 | C4 | C5 | C6 | 0.2° | 0.1° |
| C4 | N3 | C2 | N1 | 0.2° | 0.0° |
| C4 | N3 | C2 | N21 | 179.9° | 180.0° |
| N3 | C4 | N22 | HN22 | 64.3° | 22.2° |
| N3 | C4 | N22 | HN2A | 175.7° | 157.8° |
| C2 | N3 | C4 | C5 | 0.3° | 0.0° |
| C2 | N3 | C4 | N22 | 179.9° | 180.0° |
| N3 | C2 | N1 | C6 | 0.2° | 0.0° |
| N3 | C2 | N1 | N21 | 179.8° | 180.0° |
| N3 | C2 | N21 | HN21 | 143.4° | 0.0° |
| N3 | C2 | N21 | HN2B | 96.6° | 180.0° |
| C5 | C10 | C9 | O11 | 179.9° | 180.0° |
| C5 | C10 | C9 | C8 | 0.2° | 0.1° |
| C10 | C5 | C6 | C7 | 0.0° | 0.1° |
| C10 | C5 | C4 | C6 | 179.8° | 179.9° |
| C10 | C5 | C4 | N22 | 0.2° | 0.1° |
| C10 | C5 | C6 | N1 | 179.7° | 180.0° |
| C5 | C10 | C9 | H9 | 179.8° | 179.9° |
| C10 | C9 | C8 | C7 | 0.2° | 0.1° |
| C10 | C9 | C8 | H9 | 180.0° | 179.9° |
| C9 | C10 | C5 | C4 | 179.9° | 180.0° |
| C9 | C10 | C5 | C6 | 0.1° | 0.1° |
| C10 | C9 | C8 | H8 | 179.9° | 180.0° |
| O11 | C10 | C9 | C8 | 179.7° | 180.0° |
| O11 | C10 | C5 | C4 | 0.0° | 0.1° |
| O11 | C10 | C5 | C6 | 179.8° | 179.9° |
| C10 | O11 | C12 | H12 | 54.6° | 34.8° |
| O11 | C10 | C9 | H9 | 0.3° | 0.1° |
| C7 | C8 | C9 | H8 | 180.0° | 180.0° |
| C8 | C7 | C6 | H7 | 180.0° | 180.0° |
| C8 | C7 | C6 | C5 | 0.0° | 0.1° |
| C8 | C7 | C6 | N1 | 179.7° | 180.0° |
| C7 | C8 | C9 | H9 | 179.8° | 179.9° |
| C9 | C8 | C7 | C6 | 0.1° | 0.1° |
| C9 | C8 | C7 | H7 | 179.9° | 180.0° |
| C7 | C6 | C5 | C4 | 179.8° | 180.0° |
| C7 | C6 | C5 | N1 | 179.7° | 180.0° |
| C7 | C6 | N1 | C2 | 180.0° | 180.0° |
| C6 | C7 | C8 | H8 | 179.9° | 180.0° |
| C4 | C5 | C6 | N1 | 0.1° | 0.1° |
| C5 | C4 | N22 | HN22 | 115.5° | 157.7° |
| C5 | C4 | N22 | HN2A | 4.5° | 22.3° |
| C6 | C5 | C4 | N22 | 180.0° | 180.0° |
| C5 | C6 | N1 | C2 | 0.3° | 0.0° |
| C5 | C6 | C7 | H7 | 180.0° | 180.0° |
| C4 | N22 | HN22 | HN2A | 120.0° | 180.0° |
| C19 | C18 | C17 | H17 | 179.9° | 180.0° |
| C6 | N1 | C2 | N21 | 179.6° | 180.0° |
| N1 | C6 | C7 | H7 | 0.3° | 0.0° |
| N1 | C2 | N21 | HN21 | 36.8° | 180.0° |
| N1 | C2 | N21 | HN2B | 83.2° | 0.0° |
| C2 | N21 | HN21 | HN2B | 120.0° | 179.9° |
| H13 | C13 | H13A | H13B | 120.0° | 119.9° |
| H13 | C13 | C12 | H12 | 161.0° | 60.0° |
| H13A | C13 | C12 | H12 | 41.0° | 60.0° |
| H13B | C13 | C12 | H12 | 79.0° | 179.9° |
| H17 | C17 | C18 | H18 | 0.1° | 0.3° |
| H8 | C8 | C7 | H7 | 0.1° | 0.0° |
| H8 | C8 | C9 | H9 | 0.2° | 0.1° |
| H19 | C19 | C18 | H18 | 0.2° | 0.3° |
