OAW
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| N1 | C6 | doub | 1.32Å | 1.33Å | Aromatic |
| N1 | C2 | sing | 1.33Å | 1.33Å | Aromatic |
| N7 | C2 | sing | 1.38Å | 1.38Å | |
| C2 | N3 | doub | 1.32Å | 1.32Å | Aromatic |
| N3 | C4 | sing | 1.33Å | 1.33Å | Aromatic |
| C5 | C4 | doub | 1.41Å | 1.42Å | Aromatic |
| C4 | N10 | sing | 1.37Å | 1.39Å | |
| C6 | C5 | sing | 1.40Å | 1.41Å | Aromatic |
| C5 | N13 | sing | 1.34Å | 1.35Å | |
| C9 | C6 | sing | 1.51Å | 1.50Å | |
| N7 | HN7 | sing | 0.97Å | 1.00Å | |
| N7 | HN7A | sing | 0.97Å | 1.00Å | |
| N10 | C8 | sing | 1.47Å | 1.49Å | |
| C16 | C8 | sing | 1.53Å | 1.53Å | |
| C8 | C17 | sing | 1.53Å | 1.53Å | |
| C8 | H8 | sing | 1.09Å | 1.10Å | |
| C9 | H9 | sing | 1.09Å | 1.10Å | |
| C9 | H9A | sing | 1.09Å | 1.10Å | |
| C9 | H9B | sing | 1.09Å | 1.10Å | |
| N10 | C11 | sing | 1.35Å | 1.38Å | |
| C12 | C11 | sing | 1.47Å | 1.50Å | |
| C11 | O14 | doub | 1.22Å | 1.23Å | |
| N13 | C12 | doub | 1.31Å | 1.32Å | |
| C12 | C15 | sing | 1.48Å | 1.49Å | |
| C18 | C15 | doub | 1.38Å | 1.38Å | Aromatic |
| C15 | C21 | sing | 1.41Å | 1.42Å | Aromatic |
| C16 | H16 | sing | 1.09Å | 1.10Å | |
| C16 | H16A | sing | 1.09Å | 1.10Å | |
| C16 | H16B | sing | 1.09Å | 1.10Å | |
| C17 | H17 | sing | 1.09Å | 1.10Å | |
| C17 | H17A | sing | 1.09Å | 1.10Å | |
| C17 | H17B | sing | 1.09Å | 1.10Å | |
| C18 | N19 | sing | 1.35Å | 1.34Å | Aromatic |
| C18 | H18 | sing | 1.08Å | 1.08Å | |
| N19 | N20 | sing | 1.40Å | 1.40Å | Aromatic |
| N20 | C21 | doub | 1.30Å | 1.30Å | Aromatic |
| C21 | H21 | sing | 1.08Å | 1.08Å | |
| N19 | HN19 | sing | 0.97Å | 1.00Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C6 | N1 | C2 | 121.5° | 121.2° |
| N1 | C6 | C5 | 119.2° | 118.7° |
| N1 | C6 | C9 | 119.9° | 120.6° |
| N1 | C2 | N7 | 119.6° | 118.9° |
| N1 | C2 | N3 | 121.2° | 122.3° |
| N7 | C2 | N3 | 119.2° | 118.8° |
| C2 | N7 | HN7 | 109.5° | 120.0° |
| C2 | N7 | HN7A | 109.5° | 120.0° |
| C2 | N3 | C4 | 121.9° | 120.6° |
| N3 | C4 | C5 | 118.4° | 118.9° |
| N3 | C4 | N10 | 121.3° | 121.0° |
| C5 | C4 | N10 | 120.3° | 120.1° |
| C4 | C5 | C6 | 117.8° | 118.3° |
| C4 | C5 | N13 | 121.0° | 120.9° |
| C4 | N10 | C8 | 117.4° | 120.5° |
| C4 | N10 | C11 | 118.4° | 119.1° |
| C6 | C5 | N13 | 121.2° | 120.9° |
| C5 | C6 | C9 | 120.9° | 120.7° |
| C5 | N13 | C12 | 121.6° | 120.7° |
| C6 | C9 | H9 | 109.5° | 109.5° |
| C6 | C9 | H9A | 109.5° | 109.5° |
| C6 | C9 | H9B | 109.5° | 109.5° |
| HN7 | N7 | HN7A | 109.5° | 120.0° |
| N10 | C8 | C16 | 114.7° | 109.5° |
| N10 | C8 | C17 | 114.1° | 109.5° |
| N10 | C8 | H8 | 103.2° | 109.5° |
| C8 | N10 | C11 | 124.2° | 120.5° |
| C16 | C8 | C17 | 112.6° | 109.5° |
| C16 | C8 | H8 | 105.0° | 109.5° |
| C8 | C16 | H16 | 109.5° | 109.5° |
| C8 | C16 | H16A | 109.4° | 109.5° |
| C8 | C16 | H16B | 109.4° | 109.5° |
| C17 | C8 | H8 | 105.9° | 109.5° |
| C8 | C17 | H17 | 109.5° | 109.5° |
| C8 | C17 | H17A | 109.5° | 109.4° |
| C8 | C17 | H17B | 109.5° | 109.4° |
| H9 | C9 | H9A | 109.5° | 109.4° |
| H9 | C9 | H9B | 109.5° | 109.4° |
| H9A | C9 | H9B | 109.5° | 109.4° |
| N10 | C11 | C12 | 119.1° | 119.2° |
| N10 | C11 | O14 | 121.3° | 120.4° |
| C12 | C11 | O14 | 119.5° | 120.4° |
| C11 | C12 | N13 | 119.4° | 120.0° |
| C11 | C12 | C15 | 122.9° | 120.0° |
| N13 | C12 | C15 | 117.7° | 120.0° |
| C12 | C15 | C18 | 125.1° | 126.3° |
| C12 | C15 | C21 | 127.9° | 126.4° |
| C18 | C15 | C21 | 107.0° | 107.3° |
| C15 | C18 | N19 | 107.0° | 107.4° |
| C15 | C18 | H18 | 126.5° | 126.3° |
| C15 | C21 | N20 | 108.6° | 108.1° |
| C15 | C21 | H21 | 125.7° | 125.9° |
| H16 | C16 | H16A | 109.5° | 109.5° |
| H16 | C16 | H16B | 109.5° | 109.5° |
| H16A | C16 | H16B | 109.5° | 109.4° |
| H17 | C17 | H17A | 109.5° | 109.5° |
| H17 | C17 | H17B | 109.5° | 109.5° |
| H17A | C17 | H17B | 109.4° | 109.5° |
| N19 | C18 | H18 | 126.5° | 126.3° |
| C18 | N19 | N20 | 109.3° | 108.4° |
| C18 | N19 | HN19 | 125.3° | 125.8° |
| N19 | N20 | C21 | 108.1° | 108.8° |
| N20 | N19 | HN19 | 125.4° | 125.8° |
| N20 | C21 | H21 | 125.7° | 125.9° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C6 | N1 | C2 | N7 | 177.6° | 180.0° |
| C6 | N1 | C2 | N3 | 2.9° | 0.1° |
| N1 | C6 | C5 | C4 | 1.8° | 0.0° |
| N1 | C6 | C5 | C9 | 179.7° | 180.0° |
| N1 | C6 | C5 | N13 | 177.2° | 179.9° |
| N1 | C6 | C9 | H9 | 0.0° | 90.0° |
| N1 | C6 | C9 | H9A | 120.0° | 150.0° |
| N1 | C6 | C9 | H9B | 120.0° | 30.0° |
| N1 | C2 | N7 | N3 | 179.6° | 180.0° |
| N1 | C2 | N3 | C4 | 3.9° | 0.1° |
| C2 | N1 | C6 | C5 | 1.8° | 0.0° |
| C2 | N1 | C6 | C9 | 178.5° | 179.9° |
| N1 | C2 | N7 | HN7 | 0.0° | 0.0° |
| N1 | C2 | N7 | HN7A | 120.0° | 179.9° |
| N7 | C2 | N3 | C4 | 176.5° | 180.0° |
| C2 | N7 | HN7 | HN7A | 120.0° | 180.0° |
| C2 | N3 | C4 | C5 | 3.8° | 0.0° |
| C2 | N3 | C4 | N10 | 177.5° | 180.0° |
| N3 | C2 | N7 | HN7 | 179.6° | 180.0° |
| N3 | C2 | N7 | HN7A | 60.4° | 0.0° |
| N3 | C4 | C5 | N10 | 178.6° | 180.0° |
| N3 | C4 | C5 | C6 | 2.7° | 0.0° |
| N3 | C4 | C5 | N13 | 176.3° | 180.0° |
| N3 | C4 | N10 | C8 | 4.9° | 0.0° |
| N3 | C4 | N10 | C11 | 175.8° | 180.0° |
| C4 | C5 | C6 | N13 | 179.0° | 179.9° |
| C4 | C5 | C6 | C9 | 178.5° | 180.0° |
| C5 | C4 | N10 | C8 | 176.5° | 180.0° |
| C5 | C4 | N10 | C11 | 2.8° | 0.0° |
| C4 | C5 | N13 | C12 | 0.4° | 0.1° |
| N10 | C4 | C5 | C6 | 178.6° | 180.0° |
| N10 | C4 | C5 | N13 | 2.4° | 0.0° |
| C4 | N10 | C8 | C11 | 179.3° | 180.0° |
| C4 | N10 | C8 | C16 | 122.0° | 120.0° |
| C4 | N10 | C8 | C17 | 106.0° | 120.0° |
| C4 | N10 | C8 | H8 | 8.3° | 0.0° |
| C4 | N10 | C11 | C12 | 0.8° | 0.0° |
| C4 | N10 | C11 | O14 | 179.8° | 180.0° |
| C5 | C6 | C9 | H9 | 179.7° | 89.9° |
| C5 | C6 | C9 | H9A | 59.7° | 30.0° |
| C5 | C6 | C9 | H9B | 60.3° | 150.1° |
| C6 | C5 | N13 | C12 | 178.6° | 180.0° |
| N13 | C5 | C6 | C9 | 2.5° | 0.1° |
| C5 | N13 | C12 | C11 | 2.4° | 0.0° |
| C5 | N13 | C12 | C15 | 178.8° | 180.0° |
| C6 | C9 | H9 | H9A | 120.0° | 120.0° |
| C6 | C9 | H9 | H9B | 120.0° | 120.1° |
| C6 | C9 | H9A | H9B | 120.0° | 120.1° |
| N10 | C8 | C16 | C17 | 132.7° | 120.0° |
| N10 | C8 | C16 | H8 | 112.6° | 120.0° |
| N10 | C8 | C17 | H8 | 112.8° | 120.0° |
| C8 | N10 | C11 | C12 | 178.5° | 180.0° |
| C8 | N10 | C11 | O14 | 0.9° | 0.0° |
| N10 | C8 | C16 | H16 | 180.0° | 180.0° |
| N10 | C8 | C16 | H16A | 60.0° | 60.0° |
| N10 | C8 | C16 | H16B | 60.0° | 60.0° |
| N10 | C8 | C17 | H17 | 180.0° | 60.0° |
| N10 | C8 | C17 | H17A | 60.0° | 60.0° |
| N10 | C8 | C17 | H17B | 60.0° | 180.0° |
| C16 | C8 | C17 | H8 | 114.2° | 120.0° |
| C16 | C8 | N10 | C11 | 57.3° | 60.0° |
| C8 | C16 | H16 | H16A | 120.0° | 120.1° |
| C8 | C16 | H16 | H16B | 120.0° | 120.0° |
| C8 | C16 | H16A | H16B | 119.9° | 120.0° |
| C16 | C8 | C17 | H17 | 47.0° | 60.0° |
| C16 | C8 | C17 | H17A | 73.0° | 180.0° |
| C16 | C8 | C17 | H17B | 167.0° | 60.0° |
| C17 | C8 | N10 | C11 | 74.7° | 60.0° |
| C17 | C8 | C16 | H16 | 47.3° | 60.0° |
| C17 | C8 | C16 | H16A | 167.4° | 180.0° |
| C17 | C8 | C16 | H16B | 72.7° | 60.0° |
| C8 | C17 | H17 | H17A | 120.0° | 120.0° |
| C8 | C17 | H17 | H17B | 120.0° | 120.0° |
| C8 | C17 | H17A | H17B | 120.0° | 119.9° |
| H8 | C8 | N10 | C11 | 171.0° | 180.0° |
| H8 | C8 | C16 | H16 | 67.4° | 60.0° |
| H8 | C8 | C16 | H16A | 52.6° | 60.1° |
| H8 | C8 | C16 | H16B | 172.6° | 180.0° |
| H8 | C8 | C17 | H17 | 67.2° | 180.0° |
| H8 | C8 | C17 | H17A | 172.8° | 60.0° |
| H8 | C8 | C17 | H17B | 52.8° | 60.0° |
| H9 | C9 | H9A | H9B | 120.0° | 119.9° |
| N10 | C11 | C12 | O14 | 179.4° | 180.0° |
| N10 | C11 | C12 | N13 | 1.8° | 0.0° |
| N10 | C11 | C12 | C15 | 179.4° | 180.0° |
| C11 | C12 | N13 | C15 | 178.8° | 180.0° |
| C11 | C12 | C15 | C18 | 168.9° | 179.7° |
| C11 | C12 | C15 | C21 | 11.9° | 0.0° |
| O14 | C11 | C12 | N13 | 177.6° | 180.0° |
| O14 | C11 | C12 | C15 | 1.2° | 0.0° |
| N13 | C12 | C15 | C18 | 9.9° | 0.3° |
| N13 | C12 | C15 | C21 | 169.4° | 179.9° |
| C12 | C15 | C18 | C21 | 179.4° | 179.7° |
| C12 | C15 | C18 | N19 | 179.8° | 180.0° |
| C12 | C15 | C18 | H18 | 0.2° | 0.0° |
| C12 | C15 | C21 | N20 | 179.4° | 179.8° |
| C12 | C15 | C21 | H21 | 0.6° | 0.0° |
| C15 | C18 | N19 | H18 | 180.0° | 180.0° |
| C15 | C18 | N19 | N20 | 0.1° | 0.0° |
| C18 | C15 | C21 | N20 | 1.2° | 0.4° |
| C18 | C15 | C21 | H21 | 178.8° | 179.7° |
| C15 | C18 | N19 | HN19 | 179.9° | 180.0° |
| C21 | C15 | C18 | N19 | 0.8° | 0.3° |
| C21 | C15 | C18 | H18 | 179.2° | 179.7° |
| C15 | C21 | N20 | N19 | 1.2° | 0.4° |
| C15 | C21 | N20 | H21 | 180.0° | 179.8° |
| H16 | C16 | H16A | H16B | 120.0° | 120.0° |
| H17 | C17 | H17A | H17B | 120.0° | 120.1° |
| C18 | N19 | N20 | HN19 | 180.0° | 180.0° |
| C18 | N19 | N20 | C21 | 0.7° | 0.3° |
| H18 | C18 | N19 | N20 | 179.9° | 180.0° |
| H18 | C18 | N19 | HN19 | 0.1° | 0.1° |
| N19 | N20 | C21 | H21 | 178.9° | 179.7° |
| C21 | N20 | N19 | HN19 | 179.3° | 179.8° |
