3WK
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| N7 | C8 | doub | 1.32Å | 1.33Å | Aromatic |
| N7 | C6 | sing | 1.33Å | 1.33Å | Aromatic |
| C8 | N9 | sing | 1.32Å | 1.32Å | Aromatic |
| N3 | C6 | sing | 1.36Å | 1.36Å | |
| N3 | C2 | doub | 1.28Å | 1.36Å | |
| C6 | C5 | doub | 1.42Å | 1.43Å | Aromatic |
| C2 | C1 | sing | 1.51Å | 1.35Å | |
| N9 | C10 | doub | 1.33Å | 1.35Å | Aromatic |
| C5 | C10 | sing | 1.40Å | 1.42Å | Aromatic |
| C5 | C4 | sing | 1.47Å | 1.48Å | |
| C10 | N12 | sing | 1.38Å | 1.38Å | |
| C1 | C4 | sing | 1.52Å | 1.41Å | |
| C4 | O11 | doub | 1.21Å | 1.21Å | |
| N12 | C13 | sing | 1.40Å | 1.42Å | |
| C13 | C18 | doub | 1.39Å | 1.40Å | Aromatic |
| C13 | C14 | sing | 1.39Å | 1.40Å | Aromatic |
| C18 | C17 | sing | 1.38Å | 1.39Å | Aromatic |
| C14 | C15 | doub | 1.38Å | 1.40Å | Aromatic |
| C17 | C16 | doub | 1.39Å | 1.40Å | Aromatic |
| C15 | C16 | sing | 1.39Å | 1.40Å | Aromatic |
| C16 | N19 | sing | 1.40Å | 1.41Å | |
| C1 | H1 | sing | 1.09Å | 1.10Å | |
| C1 | H2 | sing | 1.09Å | 1.10Å | |
| C2 | H3 | sing | 1.08Å | 1.08Å | |
| C8 | H4 | sing | 1.08Å | 1.08Å | |
| C14 | H5 | sing | 1.08Å | 1.08Å | |
| C15 | H6 | sing | 1.08Å | 1.08Å | |
| N12 | H7 | sing | 0.97Å | 1.00Å | |
| C17 | H8 | sing | 1.08Å | 1.08Å | |
| C18 | H9 | sing | 1.08Å | 1.08Å | |
| N19 | H10 | sing | 0.97Å | 1.00Å | |
| N19 | H11 | sing | 0.97Å | 1.00Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C8 | N7 | C6 | 119.5° | 120.7° |
| N7 | C8 | N9 | 123.8° | 123.1° |
| N7 | C8 | H4 | 118.1° | 118.5° |
| N7 | C6 | N3 | 119.9° | 122.2° |
| N7 | C6 | C5 | 119.7° | 118.2° |
| C8 | N9 | C10 | 121.1° | 121.0° |
| N9 | C8 | H4 | 118.1° | 118.4° |
| C6 | N3 | C2 | 120.9° | 123.4° |
| N3 | C6 | C5 | 120.3° | 119.6° |
| N3 | C2 | C1 | 123.2° | 123.0° |
| N3 | C2 | H3 | 118.4° | 118.5° |
| C6 | C5 | C10 | 118.2° | 119.1° |
| C6 | C5 | C4 | 117.9° | 117.9° |
| C2 | C1 | C4 | 120.3° | 108.7° |
| C2 | C1 | H1 | 106.7° | 109.6° |
| C2 | C1 | H2 | 106.7° | 109.8° |
| C1 | C2 | H3 | 118.4° | 118.5° |
| N9 | C10 | C5 | 117.4° | 118.0° |
| N9 | C10 | N12 | 122.3° | 121.0° |
| C10 | C5 | C4 | 123.8° | 123.0° |
| C5 | C10 | N12 | 120.2° | 121.0° |
| C5 | C4 | C1 | 117.4° | 116.0° |
| C5 | C4 | O11 | 122.6° | 122.0° |
| C10 | N12 | C13 | 123.7° | 120.0° |
| C10 | N12 | H7 | 118.2° | 120.0° |
| C1 | C4 | O11 | 120.0° | 122.0° |
| C4 | C1 | H1 | 106.7° | 109.6° |
| C4 | C1 | H2 | 106.7° | 109.6° |
| N12 | C13 | C18 | 120.0° | 120.0° |
| N12 | C13 | C14 | 120.2° | 120.0° |
| C13 | N12 | H7 | 118.1° | 120.0° |
| C18 | C13 | C14 | 119.6° | 120.0° |
| C13 | C18 | C17 | 120.5° | 120.0° |
| C13 | C18 | H9 | 119.8° | 120.0° |
| C13 | C14 | C15 | 120.0° | 120.0° |
| C13 | C14 | H5 | 120.0° | 120.0° |
| C18 | C17 | C16 | 119.8° | 120.0° |
| C18 | C17 | H8 | 120.1° | 120.0° |
| C17 | C18 | H9 | 119.8° | 120.0° |
| C14 | C15 | C16 | 119.9° | 120.0° |
| C15 | C14 | H5 | 120.0° | 120.0° |
| C14 | C15 | H6 | 120.1° | 120.0° |
| C17 | C16 | C15 | 120.1° | 120.1° |
| C17 | C16 | N19 | 119.7° | 120.0° |
| C16 | C17 | H8 | 120.1° | 120.0° |
| C15 | C16 | N19 | 120.1° | 119.9° |
| C16 | C15 | H6 | 120.0° | 120.1° |
| C16 | N19 | H10 | 109.5° | 120.0° |
| C16 | N19 | H11 | 109.5° | 120.0° |
| H1 | C1 | H2 | 109.5° | 109.6° |
| H10 | N19 | H11 | 109.5° | 120.0° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| N7 | C8 | N9 | H4 | 180.0° | 179.9° |
| C8 | N7 | C6 | N3 | 177.4° | 179.4° |
| C8 | N7 | C6 | C5 | 1.0° | 0.6° |
| N7 | C8 | N9 | C10 | 6.4° | 0.5° |
| C6 | N7 | C8 | N9 | 2.9° | 0.2° |
| N7 | C6 | N3 | C5 | 178.4° | 179.9° |
| N7 | C6 | N3 | C2 | 178.9° | 165.0° |
| N7 | C6 | C5 | C10 | 2.4° | 1.1° |
| N7 | C6 | C5 | C4 | 178.6° | 178.7° |
| C6 | N7 | C8 | H4 | 177.1° | 179.9° |
| C8 | N9 | C10 | C5 | 7.4° | 0.1° |
| C8 | N9 | C10 | N12 | 177.0° | 179.9° |
| C6 | N3 | C2 | C1 | 0.0° | 0.9° |
| N3 | C6 | C5 | C10 | 176.0° | 178.9° |
| N3 | C6 | C5 | C4 | 0.2° | 1.4° |
| C6 | N3 | C2 | H3 | 180.0° | 179.0° |
| C2 | N3 | C6 | C5 | 0.5° | 15.1° |
| N3 | C2 | C1 | H3 | 180.0° | 179.9° |
| N3 | C2 | C1 | C4 | 0.8° | 26.7° |
| N3 | C2 | C1 | H1 | 122.3° | 93.0° |
| N3 | C2 | C1 | H2 | 120.8° | 146.6° |
| C6 | C5 | C10 | N9 | 5.4° | 0.8° |
| C6 | C5 | C10 | C4 | 176.0° | 179.7° |
| C6 | C5 | C10 | N12 | 178.9° | 179.2° |
| C6 | C5 | C4 | C1 | 0.6° | 25.9° |
| C6 | C5 | C4 | O11 | 178.3° | 154.1° |
| C2 | C1 | C4 | C5 | 1.0° | 37.5° |
| C2 | C1 | C4 | H1 | 121.5° | 119.8° |
| C2 | C1 | C4 | H2 | 121.5° | 119.9° |
| C2 | C1 | C4 | O11 | 178.8° | 142.6° |
| C2 | C1 | H1 | H2 | 115.1° | 120.5° |
| N9 | C10 | C5 | N12 | 175.7° | 180.0° |
| N9 | C10 | C5 | C4 | 178.6° | 178.9° |
| N9 | C10 | N12 | C13 | 10.4° | 5.6° |
| C10 | N9 | C8 | H4 | 173.7° | 179.7° |
| N9 | C10 | N12 | H7 | 169.7° | 174.4° |
| C10 | C5 | C4 | C1 | 176.5° | 153.8° |
| C10 | C5 | C4 | O11 | 5.7° | 26.2° |
| C5 | C10 | N12 | C13 | 174.2° | 174.4° |
| C5 | C10 | N12 | H7 | 5.8° | 5.6° |
| C4 | C5 | C10 | N12 | 2.9° | 1.1° |
| C5 | C4 | C1 | O11 | 177.8° | 180.0° |
| C5 | C4 | C1 | H1 | 122.6° | 82.3° |
| C5 | C4 | C1 | H2 | 120.5° | 157.4° |
| C10 | N12 | C13 | H7 | 180.0° | 180.0° |
| C10 | N12 | C13 | C18 | 56.9° | 147.3° |
| C10 | N12 | C13 | C14 | 126.8° | 33.0° |
| C4 | C1 | H1 | H2 | 115.2° | 120.3° |
| C4 | C1 | C2 | H3 | 179.2° | 153.2° |
| O11 | C4 | C1 | H1 | 59.7° | 97.7° |
| O11 | C4 | C1 | H2 | 57.3° | 22.6° |
| N12 | C13 | C18 | C14 | 176.2° | 179.7° |
| N12 | C13 | C18 | C17 | 176.7° | 179.7° |
| N12 | C13 | C14 | C15 | 178.0° | 179.7° |
| N12 | C13 | C14 | H5 | 2.0° | 0.2° |
| N12 | C13 | C18 | H9 | 3.3° | 0.3° |
| C13 | C18 | C17 | H9 | 180.0° | 179.9° |
| C18 | C13 | C14 | C15 | 1.8° | 0.0° |
| C13 | C18 | C17 | C16 | 0.0° | 0.0° |
| C18 | C13 | C14 | H5 | 178.3° | 179.9° |
| C18 | C13 | N12 | H7 | 123.0° | 32.7° |
| C13 | C18 | C17 | H8 | 180.0° | 180.0° |
| C14 | C13 | C18 | C17 | 0.5° | 0.0° |
| C13 | C14 | C15 | H5 | 180.0° | 180.0° |
| C13 | C14 | C15 | C16 | 2.5° | 0.0° |
| C13 | C14 | C15 | H6 | 177.5° | 180.0° |
| C14 | C13 | N12 | H7 | 53.2° | 147.0° |
| C14 | C13 | C18 | H9 | 179.5° | 179.9° |
| C18 | C17 | C16 | H8 | 180.0° | 180.0° |
| C18 | C17 | C16 | C15 | 0.7° | 0.0° |
| C18 | C17 | C16 | N19 | 177.6° | 180.0° |
| C14 | C15 | C16 | C17 | 2.0° | 0.0° |
| C14 | C15 | C16 | H6 | 180.0° | 179.9° |
| C14 | C15 | C16 | N19 | 178.9° | 180.0° |
| C17 | C16 | C15 | N19 | 176.9° | 180.0° |
| C17 | C16 | C15 | H6 | 178.0° | 180.0° |
| C16 | C17 | C18 | H9 | 180.0° | 179.9° |
| C17 | C16 | N19 | H10 | 180.0° | 180.0° |
| C17 | C16 | N19 | H11 | 60.0° | 0.0° |
| C16 | C15 | C14 | H5 | 177.5° | 179.9° |
| C15 | C16 | C17 | H8 | 179.3° | 180.0° |
| C15 | C16 | N19 | H10 | 3.1° | 0.0° |
| C15 | C16 | N19 | H11 | 117.0° | 180.0° |
| N19 | C16 | C15 | H6 | 1.1° | 0.0° |
| N19 | C16 | C17 | H8 | 2.4° | 0.0° |
| C16 | N19 | H10 | H11 | 120.0° | 180.0° |
| H1 | C1 | C2 | H3 | 57.7° | 87.0° |
| H2 | C1 | C2 | H3 | 59.2° | 33.4° |
| H5 | C14 | C15 | H6 | 2.5° | 0.0° |
| H8 | C17 | C18 | H9 | 0.0° | 0.1° |
