3WO
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| N7 | C8 | doub | 1.32Å | 1.32Å | Aromatic |
| N7 | C6 | sing | 1.33Å | 1.32Å | Aromatic |
| C8 | N9 | sing | 1.32Å | 1.32Å | Aromatic |
| N3 | C6 | sing | 1.36Å | 1.36Å | |
| N3 | C2 | doub | 1.29Å | 1.35Å | |
| C6 | C5 | doub | 1.41Å | 1.42Å | Aromatic |
| N9 | C10 | doub | 1.33Å | 1.35Å | Aromatic |
| C2 | C1 | sing | 1.51Å | 1.34Å | |
| C5 | C10 | sing | 1.40Å | 1.41Å | Aromatic |
| C5 | C4 | sing | 1.46Å | 1.48Å | |
| C10 | N12 | sing | 1.38Å | 1.38Å | |
| C1 | C4 | sing | 1.52Å | 1.41Å | |
| C18 | C16 | doub | 1.38Å | 1.39Å | Aromatic |
| C18 | C13 | sing | 1.39Å | 1.40Å | Aromatic |
| C4 | O11 | doub | 1.21Å | 1.22Å | |
| C16 | C15 | sing | 1.38Å | 1.40Å | Aromatic |
| N12 | C13 | sing | 1.40Å | 1.40Å | |
| C13 | C14 | doub | 1.39Å | 1.39Å | Aromatic |
| C15 | C17 | doub | 1.39Å | 1.40Å | Aromatic |
| C14 | C17 | sing | 1.39Å | 1.39Å | Aromatic |
| C17 | 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 | |
| C16 | H7 | sing | 1.08Å | 1.08Å | |
| N12 | H8 | sing | 0.97Å | 1.00Å | |
| 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 | 119.9° | 120.6° |
| N7 | C8 | N9 | 123.8° | 123.1° |
| N7 | C8 | H4 | 118.1° | 118.4° |
| N7 | C6 | N3 | 120.6° | 122.2° |
| N7 | C6 | C5 | 119.5° | 118.2° |
| C8 | N9 | C10 | 120.6° | 121.1° |
| N9 | C8 | H4 | 118.1° | 118.5° |
| C6 | N3 | C2 | 121.8° | 123.4° |
| N3 | C6 | C5 | 119.8° | 119.6° |
| N3 | C2 | C1 | 122.8° | 123.0° |
| N3 | C2 | H3 | 118.6° | 118.5° |
| C6 | C5 | C10 | 118.1° | 119.1° |
| C6 | C5 | C4 | 117.6° | 118.0° |
| N9 | C10 | C5 | 118.1° | 117.9° |
| N9 | C10 | N12 | 123.3° | 121.0° |
| C2 | C1 | C4 | 120.3° | 108.7° |
| C2 | C1 | H1 | 106.7° | 109.6° |
| C2 | C1 | H2 | 106.7° | 109.7° |
| C1 | C2 | H3 | 118.6° | 118.5° |
| C10 | C5 | C4 | 124.2° | 122.9° |
| C5 | C10 | N12 | 118.6° | 121.0° |
| C5 | C4 | C1 | 117.7° | 116.0° |
| C5 | C4 | O11 | 123.0° | 122.0° |
| C10 | N12 | C13 | 124.4° | 120.0° |
| C10 | N12 | H8 | 117.8° | 120.0° |
| C1 | C4 | O11 | 119.3° | 122.0° |
| C4 | C1 | H1 | 106.7° | 109.6° |
| C4 | C1 | H2 | 106.7° | 109.6° |
| C16 | C18 | C13 | 119.6° | 120.1° |
| C18 | C16 | C15 | 119.8° | 120.1° |
| C18 | C16 | H7 | 120.1° | 120.0° |
| C16 | C18 | H9 | 120.2° | 119.9° |
| C18 | C13 | N12 | 121.1° | 120.1° |
| C18 | C13 | C14 | 120.4° | 119.9° |
| C13 | C18 | H9 | 120.2° | 119.9° |
| C16 | C15 | C17 | 120.7° | 120.1° |
| C16 | C15 | H6 | 119.6° | 120.0° |
| C15 | C16 | H7 | 120.1° | 119.9° |
| N12 | C13 | C14 | 118.5° | 120.0° |
| C13 | N12 | H8 | 117.8° | 120.0° |
| C13 | C14 | C17 | 119.9° | 119.9° |
| C13 | C14 | H5 | 120.1° | 120.1° |
| C15 | C17 | C14 | 119.5° | 119.9° |
| C15 | C17 | N19 | 120.4° | 120.0° |
| C17 | C15 | H6 | 119.6° | 120.0° |
| C14 | C17 | N19 | 120.1° | 120.1° |
| C17 | C14 | H5 | 120.0° | 120.1° |
| C17 | N19 | H10 | 109.5° | 120.0° |
| C17 | N19 | H11 | 109.5° | 120.1° |
| H1 | C1 | H2 | 109.5° | 109.6° |
| H10 | N19 | H11 | 109.4° | 119.9° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| N7 | C8 | N9 | H4 | 180.0° | 180.0° |
| C8 | N7 | C6 | N3 | 177.9° | 179.3° |
| C8 | N7 | C6 | C5 | 0.2° | 0.6° |
| N7 | C8 | N9 | C10 | 0.6° | 0.4° |
| C6 | N7 | C8 | N9 | 0.9° | 0.1° |
| N7 | C6 | N3 | C5 | 177.7° | 179.8° |
| N7 | C6 | N3 | C2 | 177.4° | 165.0° |
| N7 | C6 | C5 | C10 | 1.6° | 1.0° |
| N7 | C6 | C5 | C4 | 177.9° | 178.7° |
| C6 | N7 | C8 | H4 | 179.0° | 179.9° |
| C8 | N9 | C10 | C5 | 0.8° | 0.0° |
| C8 | N9 | C10 | N12 | 179.4° | 179.9° |
| C6 | N3 | C2 | C1 | 0.2° | 0.8° |
| N3 | C6 | C5 | C10 | 179.3° | 178.8° |
| N3 | C6 | C5 | C4 | 0.1° | 1.5° |
| C6 | N3 | C2 | H3 | 179.8° | 179.1° |
| C2 | N3 | C6 | C5 | 0.3° | 15.2° |
| N3 | C2 | C1 | H3 | 180.0° | 180.0° |
| N3 | C2 | C1 | C4 | 0.3° | 26.7° |
| N3 | C2 | C1 | H1 | 121.9° | 93.0° |
| N3 | C2 | C1 | H2 | 121.2° | 146.5° |
| C6 | C5 | C10 | N9 | 1.9° | 0.7° |
| C6 | C5 | C10 | C4 | 179.5° | 179.7° |
| C6 | C5 | C10 | N12 | 179.5° | 179.2° |
| C6 | C5 | C4 | C1 | 0.6° | 25.9° |
| C6 | C5 | C4 | O11 | 178.2° | 154.1° |
| N9 | C10 | C5 | N12 | 178.6° | 179.9° |
| N9 | C10 | C5 | C4 | 177.6° | 178.9° |
| N9 | C10 | N12 | C13 | 11.7° | 5.8° |
| C10 | N9 | C8 | H4 | 179.3° | 179.6° |
| N9 | C10 | N12 | H8 | 168.3° | 174.2° |
| C2 | C1 | C4 | C5 | 0.7° | 37.5° |
| C2 | C1 | C4 | H1 | 121.5° | 119.8° |
| C2 | C1 | C4 | H2 | 121.5° | 119.9° |
| C2 | C1 | C4 | O11 | 178.4° | 142.5° |
| C2 | C1 | H1 | H2 | 115.1° | 120.5° |
| C10 | C5 | C4 | C1 | 178.8° | 153.8° |
| C10 | C5 | C4 | O11 | 1.2° | 26.2° |
| C5 | C10 | N12 | C13 | 169.7° | 174.3° |
| C5 | C10 | N12 | H8 | 10.3° | 5.7° |
| C4 | C5 | C10 | N12 | 1.1° | 1.1° |
| C5 | C4 | C1 | O11 | 177.7° | 180.0° |
| C5 | C4 | C1 | H1 | 122.2° | 82.3° |
| C5 | C4 | C1 | H2 | 120.8° | 157.4° |
| C10 | N12 | C13 | C18 | 63.5° | 34.4° |
| C10 | N12 | C13 | H8 | 180.0° | 180.0° |
| C10 | N12 | C13 | C14 | 120.0° | 145.8° |
| C4 | C1 | H1 | H2 | 115.1° | 120.3° |
| C4 | C1 | C2 | H3 | 179.7° | 153.2° |
| C16 | C18 | C13 | H9 | 180.0° | 179.5° |
| C18 | C16 | C15 | H7 | 180.0° | 179.2° |
| C16 | C18 | C13 | N12 | 178.9° | 179.8° |
| C16 | C18 | C13 | C14 | 2.6° | 0.0° |
| C18 | C16 | C15 | C17 | 0.1° | 0.8° |
| C18 | C16 | C15 | H6 | 179.9° | 179.7° |
| C13 | C18 | C16 | C15 | 1.2° | 0.5° |
| C18 | C13 | N12 | C14 | 176.5° | 179.8° |
| C18 | C13 | C14 | C17 | 2.8° | 0.2° |
| C18 | C13 | C14 | H5 | 177.2° | 179.7° |
| C13 | C18 | C16 | H7 | 178.7° | 179.8° |
| C18 | C13 | N12 | H8 | 116.5° | 145.6° |
| O11 | C4 | C1 | H1 | 60.1° | 97.7° |
| O11 | C4 | C1 | H2 | 56.9° | 22.7° |
| C16 | C15 | C17 | H6 | 180.0° | 179.5° |
| C16 | C15 | C17 | C14 | 0.3° | 0.6° |
| C16 | C15 | C17 | N19 | 178.3° | 179.5° |
| C15 | C16 | C18 | H9 | 178.8° | 180.0° |
| N12 | C13 | C14 | C17 | 179.3° | 180.0° |
| N12 | C13 | C14 | H5 | 0.7° | 0.1° |
| N12 | C13 | C18 | H9 | 1.0° | 0.3° |
| C13 | C14 | C17 | C15 | 1.7° | 0.1° |
| C13 | C14 | C17 | H5 | 180.0° | 179.8° |
| C13 | C14 | C17 | N19 | 177.0° | 180.0° |
| C14 | C13 | N12 | H8 | 60.0° | 34.2° |
| C14 | C13 | C18 | H9 | 177.4° | 179.5° |
| C15 | C17 | C14 | N19 | 178.7° | 179.9° |
| C15 | C17 | C14 | H5 | 178.3° | 180.0° |
| C17 | C15 | C16 | H7 | 179.8° | 179.9° |
| C15 | C17 | N19 | H10 | 180.0° | 180.0° |
| C15 | C17 | N19 | H11 | 60.0° | 0.0° |
| C14 | C17 | C15 | H6 | 179.7° | 179.9° |
| C14 | C17 | N19 | H10 | 1.3° | 0.1° |
| C14 | C17 | N19 | H11 | 118.6° | 180.0° |
| N19 | C17 | C14 | H5 | 3.0° | 0.1° |
| N19 | C17 | C15 | H6 | 1.7° | 0.0° |
| C17 | N19 | H10 | H11 | 120.0° | 180.0° |
| H1 | C1 | C2 | H3 | 58.1° | 87.0° |
| H2 | C1 | C2 | H3 | 58.8° | 33.4° |
| H6 | C15 | C16 | H7 | 0.2° | 0.5° |
| H7 | C16 | C18 | H9 | 1.3° | 0.8° |
