DN3
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C17 | C18 | doub | 1.38Å | 1.39Å | Aromatic |
| C17 | C16 | sing | 1.38Å | 1.39Å | Aromatic |
| C18 | C19 | sing | 1.38Å | 1.40Å | Aromatic |
| C16 | C15 | doub | 1.40Å | 1.39Å | Aromatic |
| C19 | C21 | sing | 1.51Å | 1.52Å | |
| C19 | C20 | doub | 1.38Å | 1.39Å | Aromatic |
| N22 | C24 | sing | 1.47Å | 1.47Å | |
| N22 | C21 | sing | 1.47Å | 1.48Å | |
| N22 | C23 | sing | 1.47Å | 1.47Å | |
| C15 | C20 | sing | 1.40Å | 1.39Å | Aromatic |
| C15 | C13 | sing | 1.48Å | 1.51Å | |
| N1 | N5 | sing | 1.41Å | 1.39Å | Aromatic |
| N1 | C2 | sing | 1.36Å | 1.35Å | Aromatic |
| N5 | N4 | doub | 1.29Å | 1.40Å | Aromatic |
| N12 | C13 | sing | 1.35Å | 1.34Å | |
| N12 | C10 | sing | 1.40Å | 1.41Å | |
| C11 | C10 | doub | 1.39Å | 1.39Å | Aromatic |
| C11 | C6 | sing | 1.39Å | 1.39Å | Aromatic |
| C13 | O14 | doub | 1.22Å | 1.23Å | |
| C10 | C9 | sing | 1.39Å | 1.39Å | Aromatic |
| C2 | C6 | sing | 1.48Å | 1.48Å | |
| C2 | N3 | doub | 1.32Å | 1.35Å | Aromatic |
| N4 | N3 | sing | 1.28Å | 1.40Å | Aromatic |
| C6 | C7 | doub | 1.40Å | 1.39Å | Aromatic |
| C9 | C8 | doub | 1.38Å | 1.40Å | Aromatic |
| C7 | C8 | sing | 1.38Å | 1.39Å | Aromatic |
| C16 | H1 | sing | 1.08Å | 1.08Å | |
| C17 | H2 | sing | 1.08Å | 1.08Å | |
| C18 | H3 | sing | 1.08Å | 1.08Å | |
| C21 | H4 | sing | 1.09Å | 1.10Å | |
| C21 | H5 | sing | 1.09Å | 1.10Å | |
| C23 | H7 | sing | 1.09Å | 1.10Å | |
| C23 | H8 | sing | 1.09Å | 1.10Å | |
| C23 | H9 | sing | 1.09Å | 1.10Å | |
| C24 | H10 | sing | 1.09Å | 1.10Å | |
| C24 | H11 | sing | 1.09Å | 1.10Å | |
| C24 | H12 | sing | 1.09Å | 1.10Å | |
| C20 | H13 | sing | 1.08Å | 1.08Å | |
| N12 | H14 | sing | 0.97Å | 1.00Å | |
| C11 | H15 | sing | 1.08Å | 1.08Å | |
| C7 | H16 | sing | 1.08Å | 1.08Å | |
| C8 | H17 | sing | 1.08Å | 1.08Å | |
| C9 | H18 | sing | 1.08Å | 1.08Å | |
| N1 | H19 | sing | 0.97Å | 1.00Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C18 | C17 | C16 | 121.0° | 120.1° |
| C17 | C18 | C19 | 119.3° | 120.3° |
| C18 | C17 | H2 | 119.5° | 119.9° |
| C17 | C18 | H3 | 120.3° | 119.8° |
| C17 | C16 | C15 | 119.3° | 119.9° |
| C17 | C16 | H1 | 120.4° | 120.1° |
| C16 | C17 | H2 | 119.5° | 120.0° |
| C18 | C19 | C21 | 120.9° | 120.0° |
| C18 | C19 | C20 | 119.5° | 120.1° |
| C19 | C18 | H3 | 120.3° | 119.8° |
| C16 | C15 | C20 | 119.5° | 119.7° |
| C16 | C15 | C13 | 120.9° | 120.2° |
| C15 | C16 | H1 | 120.3° | 120.0° |
| C21 | C19 | C20 | 119.4° | 119.9° |
| C19 | C21 | N22 | 107.9° | 109.4° |
| C19 | C21 | H4 | 109.9° | 109.5° |
| C19 | C21 | H5 | 109.9° | 109.5° |
| C19 | C20 | C15 | 121.0° | 119.8° |
| C19 | C20 | H13 | 119.5° | 120.1° |
| C24 | N22 | C21 | 111.4° | 111.0° |
| C24 | N22 | C23 | 108.9° | 111.0° |
| N22 | C24 | H10 | 109.5° | 109.5° |
| N22 | C24 | H11 | 109.5° | 109.5° |
| N22 | C24 | H12 | 109.5° | 109.5° |
| C21 | N22 | C23 | 108.5° | 111.0° |
| N22 | C21 | H4 | 109.9° | 109.5° |
| N22 | C21 | H5 | 109.9° | 109.5° |
| N22 | C23 | H7 | 109.5° | 109.5° |
| N22 | C23 | H8 | 109.5° | 109.5° |
| N22 | C23 | H9 | 109.5° | 109.5° |
| C20 | C15 | C13 | 119.2° | 120.1° |
| C15 | C20 | H13 | 119.5° | 120.1° |
| C15 | C13 | N12 | 118.5° | 120.0° |
| C15 | C13 | O14 | 119.3° | 120.0° |
| N5 | N1 | C2 | 108.7° | 105.2° |
| N1 | N5 | N4 | 106.6° | 106.8° |
| N5 | N1 | H19 | 125.6° | 127.4° |
| N1 | C2 | C6 | 125.1° | 126.5° |
| N1 | C2 | N3 | 109.5° | 107.0° |
| C2 | N1 | H19 | 125.6° | 127.4° |
| N5 | N4 | N3 | 107.2° | 110.4° |
| C13 | N12 | C10 | 124.5° | 120.0° |
| N12 | C13 | O14 | 122.2° | 120.0° |
| C13 | N12 | H14 | 117.8° | 120.0° |
| N12 | C10 | C11 | 117.7° | 120.0° |
| N12 | C10 | C9 | 123.2° | 120.0° |
| C10 | N12 | H14 | 117.8° | 120.0° |
| C10 | C11 | C6 | 120.6° | 119.8° |
| C11 | C10 | C9 | 119.1° | 120.0° |
| C10 | C11 | H15 | 119.7° | 120.1° |
| C11 | C6 | C2 | 120.1° | 120.1° |
| C11 | C6 | C7 | 120.4° | 119.8° |
| C6 | C11 | H15 | 119.7° | 120.1° |
| C10 | C9 | C8 | 120.1° | 120.2° |
| C10 | C9 | H18 | 120.0° | 119.9° |
| C6 | C2 | N3 | 125.4° | 126.5° |
| C2 | C6 | C7 | 119.5° | 120.1° |
| C2 | N3 | N4 | 107.8° | 110.5° |
| C6 | C7 | C8 | 119.3° | 120.1° |
| C6 | C7 | H16 | 120.3° | 120.0° |
| C9 | C8 | C7 | 120.4° | 120.2° |
| C9 | C8 | H17 | 119.8° | 119.9° |
| C8 | C9 | H18 | 120.0° | 119.9° |
| C8 | C7 | H16 | 120.3° | 120.0° |
| C7 | C8 | H17 | 119.8° | 120.0° |
| H4 | C21 | H5 | 109.5° | 109.5° |
| H7 | C23 | H8 | 109.5° | 109.5° |
| H7 | C23 | H9 | 109.5° | 109.5° |
| H8 | C23 | H9 | 109.4° | 109.4° |
| H10 | C24 | H11 | 109.4° | 109.5° |
| H10 | C24 | H12 | 109.5° | 109.4° |
| H11 | C24 | H12 | 109.5° | 109.4° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C18 | C17 | C16 | H2 | 180.0° | 179.9° |
| C17 | C18 | C19 | H3 | 180.0° | 180.0° |
| C18 | C17 | C16 | C15 | 1.8° | 0.1° |
| C17 | C18 | C19 | C21 | 178.5° | 180.0° |
| C17 | C18 | C19 | C20 | 7.1° | 0.0° |
| C18 | C17 | C16 | H1 | 178.2° | 179.9° |
| C16 | C17 | C18 | C19 | 6.8° | 0.0° |
| C17 | C16 | C15 | H1 | 180.0° | 180.0° |
| C17 | C16 | C15 | C20 | 2.8° | 0.1° |
| C17 | C16 | C15 | C13 | 175.9° | 179.7° |
| C16 | C17 | C18 | H3 | 173.2° | 180.0° |
| C18 | C19 | C21 | C20 | 174.4° | 180.0° |
| C18 | C19 | C21 | N22 | 65.0° | 90.0° |
| C18 | C19 | C20 | C15 | 2.5° | 0.0° |
| C19 | C18 | C17 | H2 | 173.3° | 179.9° |
| C18 | C19 | C21 | H4 | 175.2° | 150.0° |
| C18 | C19 | C21 | H5 | 54.7° | 30.0° |
| C18 | C19 | C20 | H13 | 177.5° | 179.7° |
| C16 | C15 | C20 | C19 | 2.4° | 0.0° |
| C16 | C15 | C20 | C13 | 173.2° | 179.8° |
| C16 | C15 | C13 | N12 | 5.2° | 0.5° |
| C16 | C15 | C13 | O14 | 174.4° | 179.7° |
| C15 | C16 | C17 | H2 | 178.2° | 180.0° |
| C16 | C15 | C20 | H13 | 177.5° | 179.7° |
| C19 | C21 | N22 | C24 | 169.1° | 170.0° |
| C19 | C21 | N22 | H4 | 119.7° | 120.0° |
| C19 | C21 | N22 | H5 | 119.7° | 120.0° |
| C19 | C21 | N22 | C23 | 71.1° | 66.1° |
| C21 | C19 | C20 | C15 | 177.1° | 179.9° |
| C21 | C19 | C18 | H3 | 1.5° | 0.0° |
| C19 | C21 | H4 | H5 | 120.7° | 120.0° |
| C21 | C19 | C20 | H13 | 3.0° | 0.3° |
| C20 | C19 | C21 | N22 | 109.4° | 90.0° |
| C19 | C20 | C15 | H13 | 180.0° | 179.7° |
| C19 | C20 | C15 | C13 | 175.7° | 179.8° |
| C20 | C19 | C18 | H3 | 172.9° | 180.0° |
| C20 | C19 | C21 | H4 | 10.3° | 30.0° |
| C20 | C19 | C21 | H5 | 130.8° | 150.0° |
| C24 | N22 | C21 | C23 | 119.9° | 123.9° |
| C24 | N22 | C21 | H4 | 71.2° | 70.0° |
| C24 | N22 | C21 | H5 | 49.3° | 50.0° |
| C24 | N22 | C23 | H7 | 180.0° | 60.0° |
| C24 | N22 | C23 | H8 | 60.0° | 180.0° |
| C24 | N22 | C23 | H9 | 60.0° | 60.0° |
| N22 | C24 | H10 | H11 | 120.0° | 120.0° |
| N22 | C24 | H10 | H12 | 120.0° | 120.0° |
| N22 | C24 | H11 | H12 | 120.0° | 120.0° |
| N22 | C21 | H4 | H5 | 120.8° | 120.0° |
| C21 | N22 | C23 | H7 | 58.6° | 176.1° |
| C21 | N22 | C23 | H8 | 61.4° | 56.0° |
| C21 | N22 | C23 | H9 | 178.6° | 63.9° |
| C21 | N22 | C24 | H10 | 180.0° | 60.0° |
| C21 | N22 | C24 | H11 | 60.0° | 179.9° |
| C21 | N22 | C24 | H12 | 60.0° | 60.0° |
| C23 | N22 | C21 | H4 | 48.7° | 53.9° |
| C23 | N22 | C21 | H5 | 169.2° | 174.0° |
| N22 | C23 | H7 | H8 | 120.0° | 120.0° |
| N22 | C23 | H7 | H9 | 120.0° | 120.0° |
| N22 | C23 | H8 | H9 | 120.0° | 120.0° |
| C23 | N22 | C24 | H10 | 60.4° | 176.1° |
| C23 | N22 | C24 | H11 | 59.6° | 56.0° |
| C23 | N22 | C24 | H12 | 179.6° | 64.0° |
| C20 | C15 | C13 | N12 | 167.9° | 179.7° |
| C20 | C15 | C13 | O14 | 12.5° | 0.0° |
| C20 | C15 | C16 | H1 | 177.2° | 179.9° |
| C15 | C13 | N12 | O14 | 179.6° | 179.7° |
| C15 | C13 | N12 | C10 | 176.6° | 175.1° |
| C13 | C15 | C16 | H1 | 4.1° | 0.3° |
| C13 | C15 | C20 | H13 | 4.3° | 0.0° |
| C15 | C13 | N12 | H14 | 3.4° | 4.9° |
| N5 | N1 | C2 | H19 | 180.0° | 180.0° |
| N5 | N1 | C2 | C6 | 178.7° | 180.0° |
| N5 | N1 | C2 | N3 | 0.1° | 0.3° |
| N1 | N5 | N4 | N3 | 1.1° | 0.3° |
| C2 | N1 | N5 | N4 | 0.6° | 0.0° |
| N1 | C2 | C6 | C11 | 22.6° | 179.7° |
| N1 | C2 | C6 | N3 | 178.4° | 179.7° |
| N1 | C2 | N3 | N4 | 0.8° | 0.5° |
| N1 | C2 | C6 | C7 | 157.0° | 0.2° |
| N5 | N4 | N3 | C2 | 1.2° | 0.5° |
| N4 | N5 | N1 | H19 | 179.4° | 180.0° |
| C13 | N12 | C10 | H14 | 180.0° | 180.0° |
| C13 | N12 | C10 | C11 | 150.0° | 35.3° |
| C13 | N12 | C10 | C9 | 28.6° | 144.9° |
| N12 | C10 | C11 | C9 | 178.6° | 179.8° |
| N12 | C10 | C11 | C6 | 178.6° | 180.0° |
| C10 | N12 | C13 | O14 | 3.8° | 4.6° |
| N12 | C10 | C9 | C8 | 177.2° | 179.7° |
| N12 | C10 | C11 | H15 | 1.4° | 0.1° |
| N12 | C10 | C9 | H18 | 2.7° | 0.1° |
| C10 | C11 | C6 | H15 | 180.0° | 179.9° |
| C10 | C11 | C6 | C2 | 179.6° | 180.0° |
| C10 | C11 | C6 | C7 | 0.0° | 0.1° |
| C11 | C10 | C9 | C8 | 1.3° | 0.5° |
| C11 | C10 | N12 | H14 | 30.0° | 144.7° |
| C11 | C10 | C9 | H18 | 178.7° | 179.7° |
| C6 | C11 | C10 | C9 | 0.1° | 0.2° |
| C11 | C6 | C2 | C7 | 179.6° | 179.9° |
| C11 | C6 | C2 | N3 | 159.0° | 0.0° |
| C11 | C6 | C7 | C8 | 1.2° | 0.0° |
| C11 | C6 | C7 | H16 | 178.8° | 180.0° |
| O14 | C13 | N12 | H14 | 176.2° | 175.3° |
| C10 | C9 | C8 | H18 | 180.0° | 179.8° |
| C10 | C9 | C8 | C7 | 2.6° | 0.6° |
| C9 | C10 | N12 | H14 | 151.4° | 35.1° |
| C9 | C10 | C11 | H15 | 179.9° | 179.8° |
| C10 | C9 | C8 | H17 | 177.4° | 179.7° |
| C6 | C2 | N3 | N4 | 179.4° | 179.8° |
| C2 | C6 | C7 | C8 | 179.2° | 180.0° |
| C2 | C6 | C11 | H15 | 0.4° | 0.1° |
| C2 | C6 | C7 | H16 | 0.8° | 0.1° |
| C6 | C2 | N1 | H19 | 1.3° | 0.0° |
| N3 | C2 | C6 | C7 | 21.4° | 179.9° |
| N3 | C2 | N1 | H19 | 179.9° | 179.7° |
| C6 | C7 | C8 | C9 | 2.5° | 0.3° |
| C6 | C7 | C8 | H16 | 180.0° | 180.0° |
| C7 | C6 | C11 | H15 | 180.0° | 180.0° |
| C6 | C7 | C8 | H17 | 177.5° | 180.0° |
| C9 | C8 | C7 | H17 | 180.0° | 179.7° |
| C9 | C8 | C7 | H16 | 177.5° | 179.7° |
| C7 | C8 | C9 | H18 | 177.5° | 179.7° |
| H1 | C16 | C17 | H2 | 1.8° | 0.0° |
| H2 | C17 | C18 | H3 | 6.8° | 0.0° |
| H7 | C23 | H8 | H9 | 120.0° | 120.0° |
| H10 | C24 | H11 | H12 | 120.0° | 120.0° |
| H16 | C7 | C8 | H17 | 2.5° | 0.0° |
| H17 | C8 | C9 | H18 | 2.5° | 0.0° |
