02W
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C2 | C1 | sing | 1.53Å | 1.53Å | |
| C1 | N4 | sing | 1.47Å | 1.48Å | |
| C1 | H1 | sing | 1.09Å | 1.10Å | |
| C1 | H1A | sing | 1.09Å | 1.10Å | |
| N1 | C2 | sing | 1.47Å | 1.45Å | |
| C2 | H2 | sing | 1.09Å | 1.10Å | |
| C2 | H2A | sing | 1.09Å | 1.10Å | |
| N1 | HN1 | sing | 1.01Å | 1.00Å | |
| C19 | C14 | doub | 1.40Å | 1.42Å | Aromatic |
| C15 | C14 | sing | 1.40Å | 1.37Å | Aromatic |
| C14 | N3 | sing | 1.36Å | 1.38Å | Aromatic |
| C16 | C15 | doub | 1.37Å | 1.39Å | Aromatic |
| C15 | H15 | sing | 1.08Å | 1.08Å | |
| C17 | C16 | sing | 1.39Å | 1.39Å | Aromatic |
| C16 | H16 | sing | 1.08Å | 1.08Å | |
| C17 | C18 | doub | 1.38Å | 1.39Å | Aromatic |
| C17 | H17 | sing | 1.08Å | 1.08Å | |
| C18 | C19 | sing | 1.39Å | 1.37Å | Aromatic |
| C18 | H18 | sing | 1.08Å | 1.08Å | |
| C19 | N4 | sing | 1.38Å | 1.39Å | Aromatic |
| C20 | N3 | doub | 1.30Å | 1.34Å | Aromatic |
| N4 | C20 | sing | 1.36Å | 1.35Å | Aromatic |
| C20 | C21 | sing | 1.51Å | 1.52Å | |
| C21 | H21 | sing | 1.09Å | 1.10Å | |
| C21 | H21A | sing | 1.09Å | 1.10Å | |
| C21 | H21B | sing | 1.09Å | 1.10Å | |
| N1 | H3 | sing | 1.01Å | 1.00Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C2 | C1 | N4 | 112.4° | 109.5° |
| C2 | C1 | H1 | 108.5° | 109.5° |
| C2 | C1 | H1A | 108.5° | 109.5° |
| C1 | C2 | N1 | 109.8° | 109.4° |
| C1 | C2 | H2 | 109.4° | 109.4° |
| C1 | C2 | H2A | 109.4° | 109.5° |
| N4 | C1 | H1 | 108.5° | 109.4° |
| N4 | C1 | H1A | 108.5° | 109.4° |
| C1 | N4 | C19 | 123.7° | 126.4° |
| C1 | N4 | C20 | 130.5° | 126.3° |
| H1 | C1 | H1A | 110.4° | 109.5° |
| N1 | C2 | H2 | 109.4° | 109.5° |
| N1 | C2 | H2A | 109.4° | 109.5° |
| C2 | N1 | HN1 | 109.5° | 111.0° |
| C2 | N1 | H3 | 109.4° | 111.0° |
| H2 | C2 | H2A | 109.5° | 109.5° |
| HN1 | N1 | H3 | 109.5° | 111.1° |
| C19 | C14 | C15 | 120.0° | 119.5° |
| C19 | C14 | N3 | 107.0° | 106.9° |
| C14 | C19 | C18 | 119.3° | 119.9° |
| C14 | C19 | N4 | 107.4° | 106.1° |
| C15 | C14 | N3 | 132.9° | 133.6° |
| C14 | C15 | C16 | 120.3° | 119.9° |
| C14 | C15 | H15 | 119.8° | 120.1° |
| C14 | N3 | C20 | 106.6° | 109.7° |
| C16 | C15 | H15 | 119.8° | 120.0° |
| C15 | C16 | C17 | 120.0° | 120.7° |
| C15 | C16 | H16 | 120.0° | 119.7° |
| C17 | C16 | H16 | 120.0° | 119.6° |
| C16 | C17 | C18 | 119.6° | 120.4° |
| C16 | C17 | H17 | 120.2° | 119.8° |
| C18 | C17 | H17 | 120.2° | 119.8° |
| C17 | C18 | C19 | 120.8° | 119.7° |
| C17 | C18 | H18 | 119.6° | 120.2° |
| C19 | C18 | H18 | 119.6° | 120.1° |
| C18 | C19 | N4 | 133.3° | 134.1° |
| C19 | N4 | C20 | 105.7° | 107.3° |
| N3 | C20 | N4 | 113.2° | 110.1° |
| N3 | C20 | C21 | 122.5° | 125.0° |
| N4 | C20 | C21 | 124.3° | 125.0° |
| C20 | C21 | H21 | 109.5° | 109.5° |
| C20 | C21 | H21A | 109.5° | 109.5° |
| C20 | C21 | H21B | 109.5° | 109.5° |
| H21 | C21 | H21A | 109.5° | 109.4° |
| H21 | C21 | H21B | 109.5° | 109.4° |
| H21A | C21 | H21B | 109.5° | 109.4° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C2 | C1 | N4 | H1 | 120.0° | 120.0° |
| C2 | C1 | N4 | H1A | 120.0° | 119.9° |
| C2 | C1 | H1 | H1A | 118.8° | 120.1° |
| C1 | C2 | N1 | H2 | 120.0° | 119.9° |
| C1 | C2 | N1 | H2A | 120.0° | 120.0° |
| C1 | C2 | H2 | H2A | 119.9° | 120.0° |
| C1 | C2 | N1 | HN1 | 180.0° | 179.9° |
| C2 | C1 | N4 | C19 | 59.2° | 90.0° |
| C2 | C1 | N4 | C20 | 117.9° | 89.2° |
| C1 | C2 | N1 | H3 | 60.0° | 56.1° |
| N4 | C1 | H1 | H1A | 118.8° | 120.0° |
| N4 | C1 | C2 | N1 | 178.6° | 180.0° |
| N4 | C1 | C2 | H2 | 61.4° | 60.0° |
| N4 | C1 | C2 | H2A | 58.6° | 60.0° |
| C1 | N4 | C19 | C14 | 179.5° | 179.4° |
| C1 | N4 | C19 | C18 | 1.6° | 0.1° |
| C1 | N4 | C19 | C20 | 177.7° | 179.3° |
| C1 | N4 | C20 | N3 | 178.9° | 179.6° |
| C1 | N4 | C20 | C21 | 2.4° | 0.0° |
| H1 | C1 | C2 | N1 | 61.4° | 60.0° |
| H1 | C1 | C2 | H2 | 58.6° | 60.0° |
| H1 | C1 | C2 | H2A | 178.6° | 180.0° |
| H1 | C1 | N4 | C19 | 179.2° | 30.0° |
| H1 | C1 | N4 | C20 | 2.1° | 150.8° |
| H1A | C1 | C2 | N1 | 58.6° | 60.1° |
| H1A | C1 | C2 | H2 | 178.6° | 179.9° |
| H1A | C1 | C2 | H2A | 61.4° | 59.9° |
| H1A | C1 | N4 | C19 | 60.8° | 150.0° |
| H1A | C1 | N4 | C20 | 122.2° | 30.8° |
| N1 | C2 | H2 | H2A | 119.9° | 120.0° |
| C2 | N1 | HN1 | H3 | 120.0° | 124.0° |
| H2 | C2 | N1 | HN1 | 59.9° | 60.0° |
| H2 | C2 | N1 | H3 | 179.9° | 176.0° |
| H2A | C2 | N1 | HN1 | 60.0° | 60.1° |
| H2A | C2 | N1 | H3 | 60.0° | 63.9° |
| C19 | C14 | C15 | N3 | 175.9° | 179.6° |
| C19 | C14 | C15 | C16 | 1.8° | 0.3° |
| C19 | C14 | C15 | H15 | 178.2° | 179.6° |
| C14 | C19 | C18 | C17 | 2.6° | 0.7° |
| C14 | C19 | C18 | N4 | 178.8° | 179.3° |
| C14 | C19 | C18 | H18 | 177.4° | 179.7° |
| C19 | C14 | N3 | C20 | 0.6° | 0.3° |
| C14 | C19 | N4 | C20 | 1.8° | 0.1° |
| C14 | C15 | C16 | H15 | 180.0° | 180.0° |
| C14 | C15 | C16 | C17 | 1.1° | 0.1° |
| C14 | C15 | C16 | H16 | 178.9° | 179.9° |
| C15 | C14 | C19 | C18 | 2.6° | 0.7° |
| C15 | C14 | C19 | N4 | 178.3° | 179.9° |
| C15 | C14 | N3 | C20 | 176.9° | 180.0° |
| N3 | C14 | C15 | C16 | 177.7° | 180.0° |
| N3 | C14 | C15 | H15 | 2.3° | 0.0° |
| N3 | C14 | C19 | C18 | 179.4° | 179.6° |
| N3 | C14 | C19 | N4 | 1.5° | 0.1° |
| C14 | N3 | C20 | N4 | 0.5° | 0.4° |
| C14 | N3 | C20 | C21 | 176.1° | 179.2° |
| C15 | C16 | C17 | H16 | 180.0° | 179.9° |
| C15 | C16 | C17 | C18 | 1.1° | 0.1° |
| C15 | C16 | C17 | H17 | 178.9° | 180.0° |
| H15 | C15 | C16 | C17 | 178.9° | 179.9° |
| H15 | C15 | C16 | H16 | 1.1° | 0.0° |
| C16 | C17 | C18 | H17 | 180.0° | 179.9° |
| C16 | C17 | C18 | C19 | 1.9° | 0.5° |
| C16 | C17 | C18 | H18 | 178.1° | 180.0° |
| H16 | C16 | C17 | C18 | 178.8° | 180.0° |
| H16 | C16 | C17 | H17 | 1.1° | 0.1° |
| C17 | C18 | C19 | H18 | 180.0° | 179.5° |
| C17 | C18 | C19 | N4 | 178.6° | 180.0° |
| H17 | C17 | C18 | C19 | 178.1° | 179.6° |
| H17 | C17 | C18 | H18 | 1.9° | 0.1° |
| C18 | C19 | N4 | C20 | 179.3° | 179.2° |
| H18 | C18 | C19 | N4 | 1.4° | 0.5° |
| C19 | N4 | C20 | N3 | 1.4° | 0.3° |
| C19 | N4 | C20 | C21 | 175.1° | 179.3° |
| N3 | C20 | N4 | C21 | 176.5° | 179.6° |
| N3 | C20 | C21 | H21 | 0.0° | 89.5° |
| N3 | C20 | C21 | H21A | 120.0° | 30.5° |
| N3 | C20 | C21 | H21B | 120.0° | 150.5° |
| N4 | C20 | C21 | H21 | 176.2° | 90.0° |
| N4 | C20 | C21 | H21A | 56.2° | 150.0° |
| N4 | C20 | C21 | H21B | 63.8° | 30.0° |
| C20 | C21 | H21 | H21A | 120.0° | 120.0° |
| C20 | C21 | H21 | H21B | 120.0° | 120.0° |
| C20 | C21 | H21A | H21B | 120.0° | 120.0° |
| H21 | C21 | H21A | H21B | 120.0° | 119.9° |
