2OQ
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| N3 | C4 | sing | 1.36Å | 1.35Å | Aromatic |
| N3 | C2 | doub | 1.30Å | 1.30Å | Aromatic |
| C1 | C2 | sing | 1.51Å | 1.51Å | |
| C5 | C4 | doub | 1.40Å | 1.40Å | Aromatic |
| C5 | C6 | sing | 1.36Å | 1.36Å | Aromatic |
| C4 | C9 | sing | 1.41Å | 1.41Å | Aromatic |
| C2 | N10 | sing | 1.37Å | 1.38Å | Aromatic |
| C6 | C7 | doub | 1.40Å | 1.40Å | Aromatic |
| C9 | N10 | sing | 1.38Å | 1.40Å | Aromatic |
| C9 | C8 | doub | 1.38Å | 1.39Å | Aromatic |
| N10 | C11 | sing | 1.39Å | 1.40Å | |
| C7 | C8 | sing | 1.39Å | 1.40Å | Aromatic |
| C7 | C18 | sing | 1.43Å | 1.44Å | |
| N16 | C11 | doub | 1.33Å | 1.33Å | Aromatic |
| N16 | C15 | sing | 1.33Å | 1.33Å | Aromatic |
| N17 | C15 | sing | 1.38Å | 1.39Å | |
| C11 | N12 | sing | 1.33Å | 1.33Å | Aromatic |
| C18 | C19 | trip | 1.17Å | 1.18Å | |
| C15 | N14 | doub | 1.33Å | 1.33Å | Aromatic |
| O26 | C20 | sing | 1.43Å | 1.43Å | |
| C19 | C20 | sing | 1.47Å | 1.48Å | |
| N12 | C13 | doub | 1.32Å | 1.32Å | Aromatic |
| C21 | C20 | sing | 1.53Å | 1.53Å | |
| C21 | C22 | sing | 1.53Å | 1.53Å | |
| C20 | C25 | sing | 1.53Å | 1.54Å | |
| N14 | C13 | sing | 1.32Å | 1.32Å | Aromatic |
| C22 | C23 | sing | 1.53Å | 1.53Å | |
| C25 | C24 | sing | 1.53Å | 1.53Å | |
| C23 | C24 | sing | 1.53Å | 1.53Å | |
| C1 | H1 | sing | 1.09Å | 1.10Å | |
| C1 | H2 | sing | 1.09Å | 1.10Å | |
| C1 | H3 | sing | 1.09Å | 1.10Å | |
| C5 | H4 | sing | 1.08Å | 1.08Å | |
| C6 | H5 | sing | 1.08Å | 1.08Å | |
| C8 | H6 | sing | 1.08Å | 1.08Å | |
| C13 | H7 | sing | 1.08Å | 1.08Å | |
| N17 | H8 | sing | 0.97Å | 1.00Å | |
| N17 | H9 | sing | 0.97Å | 1.00Å | |
| C21 | H10 | sing | 1.09Å | 1.10Å | |
| C21 | H11 | sing | 1.09Å | 1.10Å | |
| C22 | H12 | sing | 1.09Å | 1.10Å | |
| C22 | H13 | sing | 1.09Å | 1.10Å | |
| C23 | H14 | sing | 1.09Å | 1.10Å | |
| C23 | H15 | sing | 1.09Å | 1.10Å | |
| C24 | H16 | sing | 1.09Å | 1.10Å | |
| C24 | H17 | sing | 1.09Å | 1.10Å | |
| C25 | H18 | sing | 1.09Å | 1.10Å | |
| C25 | H19 | sing | 1.09Å | 1.10Å | |
| O26 | H20 | sing | 0.97Å | 0.95Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C4 | N3 | C2 | 110.5° | 109.8° |
| N3 | C4 | C5 | 132.9° | 133.3° |
| N3 | C4 | C9 | 106.8° | 107.0° |
| N3 | C2 | C1 | 122.4° | 125.0° |
| N3 | C2 | N10 | 110.0° | 110.0° |
| C1 | C2 | N10 | 127.6° | 125.0° |
| C2 | C1 | H1 | 109.5° | 109.5° |
| C2 | C1 | H2 | 109.5° | 109.5° |
| C2 | C1 | H3 | 109.5° | 109.5° |
| C4 | C5 | C6 | 120.0° | 120.1° |
| C5 | C4 | C9 | 120.2° | 119.7° |
| C4 | C5 | H4 | 120.0° | 120.0° |
| C5 | C6 | C7 | 120.8° | 120.5° |
| C6 | C5 | H4 | 120.0° | 119.9° |
| C5 | C6 | H5 | 119.6° | 119.7° |
| C4 | C9 | N10 | 106.4° | 106.0° |
| C4 | C9 | C8 | 119.2° | 120.0° |
| C2 | N10 | C9 | 106.3° | 107.1° |
| C2 | N10 | C11 | 128.6° | 126.4° |
| C6 | C7 | C8 | 119.9° | 120.1° |
| C6 | C7 | C18 | 118.8° | 119.9° |
| C7 | C6 | H5 | 119.6° | 119.8° |
| N10 | C9 | C8 | 134.4° | 134.0° |
| C9 | N10 | C11 | 125.1° | 126.4° |
| C9 | C8 | C7 | 119.9° | 119.6° |
| C9 | C8 | H6 | 120.1° | 120.2° |
| N10 | C11 | N16 | 121.4° | 120.0° |
| N10 | C11 | N12 | 120.2° | 120.0° |
| C8 | C7 | C18 | 121.4° | 119.9° |
| C7 | C8 | H6 | 120.0° | 120.2° |
| C7 | C18 | C19 | 179.6° | 180.0° |
| C11 | N16 | C15 | 121.1° | 119.8° |
| N16 | C11 | N12 | 118.4° | 120.0° |
| N16 | C15 | N17 | 119.9° | 120.0° |
| N16 | C15 | N14 | 119.7° | 119.9° |
| N17 | C15 | N14 | 120.5° | 120.1° |
| C15 | N17 | H8 | 109.5° | 120.0° |
| C15 | N17 | H9 | 109.5° | 120.0° |
| C11 | N12 | C13 | 121.0° | 120.1° |
| C18 | C19 | C20 | 179.1° | 180.0° |
| C15 | N14 | C13 | 119.5° | 120.1° |
| O26 | C20 | C19 | 110.9° | 109.5° |
| O26 | C20 | C21 | 108.1° | 109.5° |
| O26 | C20 | C25 | 109.3° | 109.4° |
| C20 | O26 | H20 | 109.5° | 114.0° |
| C19 | C20 | C21 | 108.0° | 109.5° |
| C19 | C20 | C25 | 110.9° | 109.5° |
| N12 | C13 | N14 | 120.3° | 120.2° |
| N12 | C13 | H7 | 119.9° | 119.9° |
| C20 | C21 | C22 | 109.3° | 109.5° |
| C21 | C20 | C25 | 109.7° | 109.5° |
| C20 | C21 | H10 | 109.5° | 109.5° |
| C20 | C21 | H11 | 109.5° | 109.5° |
| C21 | C22 | C23 | 108.6° | 109.5° |
| C22 | C21 | H10 | 109.5° | 109.4° |
| C22 | C21 | H11 | 109.5° | 109.5° |
| C21 | C22 | H12 | 109.7° | 109.5° |
| C21 | C22 | H13 | 109.7° | 109.4° |
| C20 | C25 | C24 | 107.3° | 109.5° |
| C20 | C25 | H18 | 110.0° | 109.5° |
| C20 | C25 | H19 | 110.0° | 109.5° |
| N14 | C13 | H7 | 119.8° | 119.9° |
| C22 | C23 | C24 | 109.8° | 109.5° |
| C23 | C22 | H12 | 109.7° | 109.5° |
| C23 | C22 | H13 | 109.7° | 109.5° |
| C22 | C23 | H14 | 109.4° | 109.5° |
| C22 | C23 | H15 | 109.4° | 109.5° |
| C25 | C24 | C23 | 109.6° | 109.5° |
| C25 | C24 | H16 | 109.4° | 109.5° |
| C25 | C24 | H17 | 109.4° | 109.5° |
| C24 | C25 | H18 | 110.0° | 109.5° |
| C24 | C25 | H19 | 110.0° | 109.5° |
| C24 | C23 | H14 | 109.4° | 109.5° |
| C24 | C23 | H15 | 109.4° | 109.5° |
| C23 | C24 | H16 | 109.4° | 109.5° |
| C23 | C24 | H17 | 109.4° | 109.4° |
| H1 | C1 | H2 | 109.5° | 109.5° |
| H1 | C1 | H3 | 109.5° | 109.5° |
| H2 | C1 | H3 | 109.5° | 109.4° |
| H8 | N17 | H9 | 109.5° | 120.0° |
| H10 | C21 | H11 | 109.5° | 109.5° |
| H12 | C22 | H13 | 109.5° | 109.5° |
| H14 | C23 | H15 | 109.5° | 109.4° |
| H16 | C24 | H17 | 109.5° | 109.5° |
| H18 | C25 | H19 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C4 | N3 | C2 | C1 | 180.0° | 180.0° |
| N3 | C4 | C5 | C9 | 179.8° | 180.0° |
| N3 | C4 | C5 | C6 | 179.9° | 180.0° |
| C4 | N3 | C2 | N10 | 0.4° | 0.3° |
| N3 | C4 | C9 | N10 | 0.1° | 0.3° |
| N3 | C4 | C9 | C8 | 179.9° | 180.0° |
| N3 | C4 | C5 | H4 | 0.1° | 0.0° |
| N3 | C2 | C1 | N10 | 179.5° | 179.6° |
| C2 | N3 | C4 | C5 | 179.9° | 180.0° |
| C2 | N3 | C4 | C9 | 0.3° | 0.0° |
| N3 | C2 | N10 | C9 | 0.4° | 0.4° |
| N3 | C2 | N10 | C11 | 179.9° | 179.7° |
| N3 | C2 | C1 | H1 | 0.0° | 89.7° |
| N3 | C2 | C1 | H2 | 120.0° | 30.3° |
| N3 | C2 | C1 | H3 | 120.0° | 150.3° |
| C1 | C2 | N10 | C9 | 179.9° | 179.9° |
| C1 | C2 | N10 | C11 | 0.4° | 0.0° |
| C2 | C1 | H1 | H2 | 120.0° | 120.0° |
| C2 | C1 | H1 | H3 | 120.0° | 120.0° |
| C2 | C1 | H2 | H3 | 120.0° | 120.0° |
| C4 | C5 | C6 | H4 | 180.0° | 180.0° |
| C4 | C5 | C6 | C7 | 0.1° | 0.1° |
| C5 | C4 | C9 | N10 | 179.9° | 179.7° |
| C5 | C4 | C9 | C8 | 0.2° | 0.0° |
| C4 | C5 | C6 | H5 | 179.9° | 180.0° |
| C6 | C5 | C4 | C9 | 0.3° | 0.0° |
| C5 | C6 | C7 | H5 | 180.0° | 180.0° |
| C5 | C6 | C7 | C8 | 0.2° | 0.1° |
| C5 | C6 | C7 | C18 | 179.9° | 180.0° |
| C4 | C9 | N10 | C2 | 0.2° | 0.4° |
| C4 | C9 | N10 | C8 | 179.9° | 179.7° |
| C4 | C9 | N10 | C11 | 179.9° | 179.7° |
| C4 | C9 | C8 | C7 | 0.1° | 0.0° |
| C9 | C4 | C5 | H4 | 179.7° | 180.0° |
| C4 | C9 | C8 | H6 | 179.9° | 180.0° |
| C2 | N10 | C9 | C11 | 179.7° | 179.8° |
| C2 | N10 | C9 | C8 | 179.7° | 179.9° |
| C2 | N10 | C11 | N16 | 25.5° | 0.3° |
| C2 | N10 | C11 | N12 | 155.2° | 180.0° |
| N10 | C2 | C1 | H1 | 179.5° | 90.0° |
| N10 | C2 | C1 | H2 | 59.5° | 150.0° |
| N10 | C2 | C1 | H3 | 60.5° | 30.1° |
| C6 | C7 | C8 | C9 | 0.3° | 0.0° |
| C6 | C7 | C8 | C18 | 179.9° | 179.9° |
| C6 | C7 | C18 | C19 | 55.2° | 94.5° |
| C7 | C6 | C5 | H4 | 179.9° | 179.9° |
| C6 | C7 | C8 | H6 | 179.7° | 180.0° |
| N10 | C9 | C8 | C7 | 179.8° | 179.6° |
| C9 | N10 | C11 | N16 | 154.2° | 179.9° |
| C9 | N10 | C11 | N12 | 25.1° | 0.2° |
| N10 | C9 | C8 | H6 | 0.2° | 0.4° |
| C8 | C9 | N10 | C11 | 0.0° | 0.1° |
| C9 | C8 | C7 | H6 | 180.0° | 180.0° |
| C9 | C8 | C7 | C18 | 179.8° | 179.9° |
| N10 | C11 | N16 | N12 | 179.3° | 179.7° |
| N10 | C11 | N16 | C15 | 179.6° | 179.8° |
| N10 | C11 | N12 | C13 | 179.5° | 180.0° |
| C8 | C7 | C18 | C19 | 124.7° | 85.6° |
| C8 | C7 | C6 | H5 | 179.8° | 180.0° |
| C7 | C18 | C19 | C20 | 96.3° | 92.2° |
| C18 | C7 | C6 | H5 | 0.1° | 0.1° |
| C18 | C7 | C8 | H6 | 0.2° | 0.1° |
| C11 | N16 | C15 | N17 | 180.0° | 179.7° |
| C11 | N16 | C15 | N14 | 0.0° | 0.5° |
| N16 | C11 | N12 | C13 | 0.2° | 0.2° |
| N16 | C15 | N17 | N14 | 179.9° | 179.8° |
| C15 | N16 | C11 | N12 | 0.3° | 0.5° |
| N16 | C15 | N14 | C13 | 0.4° | 0.2° |
| N16 | C15 | N17 | H8 | 0.0° | 179.8° |
| N16 | C15 | N17 | H9 | 120.0° | 0.3° |
| N17 | C15 | N14 | C13 | 179.6° | 180.0° |
| C15 | N17 | H8 | H9 | 120.0° | 179.9° |
| C11 | N12 | C13 | N14 | 0.2° | 0.0° |
| C11 | N12 | C13 | H7 | 179.8° | 179.9° |
| C18 | C19 | C20 | O26 | 23.8° | 62.2° |
| C18 | C19 | C20 | C21 | 94.5° | 57.8° |
| C18 | C19 | C20 | C25 | 145.3° | 177.8° |
| C15 | N14 | C13 | N12 | 0.5° | 0.0° |
| C15 | N14 | C13 | H7 | 179.5° | 179.9° |
| N14 | C15 | N17 | H8 | 179.9° | 0.0° |
| N14 | C15 | N17 | H9 | 60.0° | 180.0° |
| O26 | C20 | C19 | C21 | 118.3° | 120.0° |
| O26 | C20 | C19 | C25 | 121.5° | 120.0° |
| O26 | C20 | C21 | C25 | 119.1° | 120.0° |
| O26 | C20 | C21 | C22 | 57.1° | 180.0° |
| O26 | C20 | C25 | C24 | 56.9° | 180.0° |
| O26 | C20 | C21 | H10 | 62.9° | 60.0° |
| O26 | C20 | C21 | H11 | 177.0° | 60.0° |
| O26 | C20 | C25 | H18 | 176.6° | 60.0° |
| O26 | C20 | C25 | H19 | 62.8° | 60.0° |
| C19 | C20 | C21 | C25 | 120.9° | 120.0° |
| C19 | C20 | C21 | C22 | 177.1° | 60.0° |
| C19 | C20 | C25 | C24 | 179.4° | 60.0° |
| C19 | C20 | C21 | H10 | 57.1° | 180.0° |
| C19 | C20 | C21 | H11 | 62.9° | 60.0° |
| C19 | C20 | C25 | H18 | 61.0° | 60.0° |
| C19 | C20 | C25 | H19 | 59.7° | 180.0° |
| C19 | C20 | O26 | H20 | 180.0° | 60.0° |
| N12 | C13 | N14 | H7 | 180.0° | 179.9° |
| C20 | C21 | C22 | H10 | 119.9° | 120.0° |
| C20 | C21 | C22 | H11 | 120.0° | 120.0° |
| C20 | C21 | C22 | C23 | 60.3° | 60.0° |
| C21 | C20 | C25 | C24 | 61.5° | 60.0° |
| C20 | C21 | H10 | H11 | 120.1° | 120.0° |
| C20 | C21 | C22 | H12 | 59.6° | 180.0° |
| C20 | C21 | C22 | H13 | 179.8° | 60.0° |
| C21 | C20 | C25 | H18 | 58.2° | 180.0° |
| C21 | C20 | C25 | H19 | 178.9° | 60.0° |
| C21 | C20 | O26 | H20 | 61.8° | 60.0° |
| C22 | C21 | C20 | C25 | 62.0° | 60.0° |
| C21 | C22 | C23 | H12 | 119.9° | 120.0° |
| C21 | C22 | C23 | H13 | 119.9° | 119.9° |
| C21 | C22 | C23 | C24 | 60.0° | 59.9° |
| C22 | C21 | H10 | H11 | 120.0° | 120.0° |
| C21 | C22 | H12 | H13 | 120.4° | 120.0° |
| C21 | C22 | C23 | H14 | 179.9° | 60.1° |
| C21 | C22 | C23 | H15 | 60.0° | 180.0° |
| C20 | C25 | C24 | H18 | 119.7° | 120.0° |
| C20 | C25 | C24 | H19 | 119.7° | 120.0° |
| C20 | C25 | C24 | C23 | 60.9° | 60.0° |
| C25 | C20 | C21 | H10 | 178.0° | 60.0° |
| C25 | C20 | C21 | H11 | 58.0° | 180.0° |
| C20 | C25 | C24 | H16 | 179.1° | 180.0° |
| C20 | C25 | C24 | H17 | 59.2° | 60.0° |
| C20 | C25 | H18 | H19 | 121.0° | 120.0° |
| C25 | C20 | O26 | H20 | 57.5° | 180.0° |
| C22 | C23 | C24 | C25 | 61.4° | 60.0° |
| C22 | C23 | C24 | H14 | 120.0° | 120.0° |
| C22 | C23 | C24 | H15 | 120.1° | 120.1° |
| C23 | C22 | C21 | H10 | 179.8° | 60.1° |
| C23 | C22 | C21 | H11 | 59.7° | 180.0° |
| C23 | C22 | H12 | H13 | 120.4° | 120.0° |
| C22 | C23 | H14 | H15 | 119.9° | 120.0° |
| C22 | C23 | C24 | H16 | 178.6° | 180.0° |
| C22 | C23 | C24 | H17 | 58.6° | 60.0° |
| C25 | C24 | C23 | H16 | 120.0° | 120.0° |
| C25 | C24 | C23 | H17 | 120.0° | 120.0° |
| C25 | C24 | C23 | H14 | 178.6° | 60.0° |
| C25 | C24 | C23 | H15 | 58.7° | 180.0° |
| C25 | C24 | H16 | H17 | 119.9° | 120.0° |
| C24 | C25 | H18 | H19 | 121.0° | 120.0° |
| C24 | C23 | C22 | H12 | 59.8° | 180.0° |
| C24 | C23 | C22 | H13 | 179.9° | 60.0° |
| C24 | C23 | H14 | H15 | 119.8° | 119.9° |
| C23 | C24 | H16 | H17 | 119.9° | 120.0° |
| C23 | C24 | C25 | H18 | 58.8° | 180.0° |
| C23 | C24 | C25 | H19 | 179.5° | 60.0° |
| H1 | C1 | H2 | H3 | 120.0° | 120.0° |
| H4 | C5 | C6 | H5 | 0.1° | 0.0° |
| H10 | C21 | C22 | H12 | 60.4° | 60.0° |
| H10 | C21 | C22 | H13 | 59.9° | 180.0° |
| H11 | C21 | C22 | H12 | 179.6° | 60.0° |
| H11 | C21 | C22 | H13 | 60.2° | 60.0° |
| H12 | C22 | C23 | H14 | 60.2° | 60.0° |
| H12 | C22 | C23 | H15 | 179.9° | 60.0° |
| H13 | C22 | C23 | H14 | 60.1° | 180.0° |
| H13 | C22 | C23 | H15 | 59.9° | 60.0° |
| H14 | C23 | C24 | H16 | 58.6° | 60.0° |
| H14 | C23 | C24 | H17 | 61.4° | 180.0° |
| H15 | C23 | C24 | H16 | 61.3° | 60.0° |
| H15 | C23 | C24 | H17 | 178.7° | 60.1° |
| H16 | C24 | C25 | H18 | 61.2° | 60.0° |
| H16 | C24 | C25 | H19 | 59.5° | 60.0° |
| H17 | C24 | C25 | H18 | 178.8° | 60.0° |
| H17 | C24 | C25 | H19 | 60.5° | 180.0° |
