3QH
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C1 | C2 | sing | 1.41Å | 1.39Å | Aromatic |
| C1 | C4 | doub | 1.39Å | 1.40Å | Aromatic |
| C1 | C11 | sing | 1.43Å | 1.44Å | |
| C2 | C3 | doub | 1.36Å | 1.36Å | Aromatic |
| C3 | C6 | sing | 1.41Å | 1.39Å | Aromatic |
| C4 | C5 | sing | 1.40Å | 1.42Å | Aromatic |
| C5 | C6 | sing | 1.42Å | 1.43Å | Aromatic |
| C5 | C10 | doub | 1.42Å | 1.46Å | Aromatic |
| C6 | N7 | doub | 1.34Å | 1.34Å | Aromatic |
| N7 | C8 | sing | 1.31Å | 1.31Å | Aromatic |
| C8 | C9 | doub | 1.40Å | 1.41Å | Aromatic |
| C9 | C10 | sing | 1.40Å | 1.42Å | Aromatic |
| C9 | C13 | sing | 1.47Å | 1.50Å | |
| C10 | N21 | sing | 1.38Å | 1.38Å | |
| C11 | N12 | trip | 1.14Å | 1.15Å | |
| C13 | N14 | sing | 1.35Å | 1.37Å | |
| C13 | O15 | doub | 1.22Å | 1.22Å | |
| C16 | C17 | sing | 1.51Å | 1.51Å | |
| C16 | C18 | sing | 1.38Å | 1.38Å | Aromatic |
| C16 | C19 | doub | 1.38Å | 1.39Å | Aromatic |
| C17 | C20 | sing | 1.53Å | 1.54Å | |
| C17 | N21 | sing | 1.47Å | 1.46Å | |
| C18 | C22 | doub | 1.38Å | 1.39Å | Aromatic |
| C19 | C23 | sing | 1.38Å | 1.39Å | Aromatic |
| C22 | C24 | sing | 1.38Å | 1.39Å | Aromatic |
| C23 | C24 | doub | 1.38Å | 1.38Å | Aromatic |
| C24 | C25 | sing | 1.51Å | 1.50Å | |
| C2 | H2 | sing | 1.08Å | 1.08Å | |
| C4 | H4 | sing | 1.08Å | 1.08Å | |
| C3 | H3 | sing | 1.08Å | 1.08Å | |
| C8 | H8 | sing | 1.08Å | 1.08Å | |
| N21 | H21 | sing | 1.01Å | 1.00Å | |
| N14 | H141 | sing | 0.97Å | 1.00Å | |
| N14 | H142 | sing | 0.97Å | 1.00Å | |
| C17 | H17 | sing | 1.09Å | 1.10Å | |
| C18 | H18 | sing | 1.08Å | 1.08Å | |
| C19 | H19 | sing | 1.08Å | 1.08Å | |
| C20 | H201 | sing | 1.09Å | 1.10Å | |
| C20 | H202 | sing | 1.09Å | 1.10Å | |
| C20 | H203 | sing | 1.09Å | 1.10Å | |
| C22 | H22 | sing | 1.08Å | 1.08Å | |
| C23 | H23 | sing | 1.08Å | 1.08Å | |
| C25 | H251 | sing | 1.09Å | 1.10Å | |
| C25 | H252 | sing | 1.09Å | 1.10Å | |
| C25 | H253 | sing | 1.09Å | 1.10Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C2 | C1 | C4 | 119.9° | 120.3° |
| C2 | C1 | C11 | 118.2° | 119.8° |
| C1 | C2 | C3 | 120.2° | 120.8° |
| C1 | C2 | H2 | 119.9° | 119.6° |
| C4 | C1 | C11 | 121.9° | 119.9° |
| C1 | C4 | C5 | 121.2° | 119.4° |
| C1 | C4 | H4 | 119.4° | 120.3° |
| C1 | C11 | N12 | 178.4° | 180.0° |
| C2 | C3 | C6 | 121.5° | 120.2° |
| C3 | C2 | H2 | 119.9° | 119.5° |
| C2 | C3 | H3 | 119.3° | 119.9° |
| C3 | C6 | C5 | 120.6° | 119.3° |
| C3 | C6 | N7 | 118.4° | 120.5° |
| C6 | C3 | H3 | 119.3° | 119.9° |
| C4 | C5 | C6 | 116.6° | 119.9° |
| C4 | C5 | C10 | 125.8° | 121.1° |
| C5 | C4 | H4 | 119.4° | 120.3° |
| C6 | C5 | C10 | 117.6° | 119.1° |
| C5 | C6 | N7 | 121.1° | 120.1° |
| C5 | C10 | C9 | 117.8° | 117.7° |
| C5 | C10 | N21 | 128.7° | 121.1° |
| C6 | N7 | C8 | 122.1° | 122.2° |
| N7 | C8 | C9 | 122.2° | 121.7° |
| N7 | C8 | H8 | 118.9° | 119.2° |
| C8 | C9 | C10 | 119.2° | 119.3° |
| C8 | C9 | C13 | 119.1° | 120.4° |
| C9 | C8 | H8 | 118.9° | 119.2° |
| C10 | C9 | C13 | 121.7° | 120.3° |
| C9 | C10 | N21 | 113.5° | 121.1° |
| C9 | C13 | N14 | 121.7° | 120.0° |
| C9 | C13 | O15 | 120.4° | 120.0° |
| C10 | N21 | C17 | 119.6° | 111.0° |
| C10 | N21 | H21 | 106.9° | 111.0° |
| N14 | C13 | O15 | 117.8° | 120.0° |
| C13 | N14 | H141 | 120.0° | 120.0° |
| C13 | N14 | H142 | 120.0° | 120.0° |
| C17 | C16 | C18 | 119.7° | 120.0° |
| C17 | C16 | C19 | 120.6° | 120.0° |
| C16 | C17 | C20 | 108.2° | 109.4° |
| C16 | C17 | N21 | 107.8° | 109.5° |
| C16 | C17 | H17 | 110.5° | 109.5° |
| C18 | C16 | C19 | 119.7° | 120.0° |
| C16 | C18 | C22 | 119.9° | 120.0° |
| C16 | C18 | H18 | 120.1° | 120.0° |
| C16 | C19 | C23 | 120.5° | 120.0° |
| C16 | C19 | H19 | 119.8° | 120.0° |
| C20 | C17 | N21 | 108.8° | 109.5° |
| C20 | C17 | H17 | 110.2° | 109.5° |
| C17 | C20 | H201 | 109.5° | 109.4° |
| C17 | C20 | H202 | 109.5° | 109.5° |
| C17 | C20 | H203 | 109.5° | 109.5° |
| C17 | N21 | H21 | 106.9° | 111.0° |
| N21 | C17 | H17 | 111.2° | 109.4° |
| C18 | C22 | C24 | 120.3° | 120.0° |
| C22 | C18 | H18 | 120.1° | 120.0° |
| C18 | C22 | H22 | 119.8° | 120.0° |
| C19 | C23 | C24 | 119.5° | 120.0° |
| C23 | C19 | H19 | 119.8° | 120.0° |
| C19 | C23 | H23 | 120.3° | 120.0° |
| C22 | C24 | C23 | 120.1° | 120.0° |
| C22 | C24 | C25 | 119.6° | 120.0° |
| C24 | C22 | H22 | 119.8° | 120.0° |
| C23 | C24 | C25 | 120.3° | 120.0° |
| C24 | C23 | H23 | 120.2° | 120.0° |
| C24 | C25 | H251 | 109.5° | 109.5° |
| C24 | C25 | H252 | 109.5° | 109.5° |
| C24 | C25 | H253 | 109.5° | 109.4° |
| H141 | N14 | H142 | 120.0° | 120.0° |
| H201 | C20 | H202 | 109.4° | 109.5° |
| H201 | C20 | H203 | 109.5° | 109.4° |
| H202 | C20 | H203 | 109.5° | 109.5° |
| H251 | C25 | H252 | 109.5° | 109.5° |
| H251 | C25 | H253 | 109.5° | 109.5° |
| H252 | C25 | H253 | 109.5° | 109.4° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C2 | C1 | C4 | C11 | 179.9° | 179.8° |
| C1 | C2 | C3 | H2 | 180.0° | 180.0° |
| C1 | C2 | C3 | C6 | 0.4° | 0.0° |
| C2 | C1 | C4 | C5 | 0.8° | 0.1° |
| C2 | C1 | C11 | N12 | 139.9° | 68.3° |
| C2 | C1 | C4 | H4 | 179.2° | 180.0° |
| C1 | C2 | C3 | H3 | 179.5° | 179.9° |
| C4 | C1 | C2 | C3 | 0.4° | 0.0° |
| C1 | C4 | C5 | H4 | 180.0° | 179.9° |
| C1 | C4 | C5 | C6 | 0.4° | 0.0° |
| C1 | C4 | C5 | C10 | 179.0° | 180.0° |
| C4 | C1 | C11 | N12 | 40.3° | 111.5° |
| C4 | C1 | C2 | H2 | 179.7° | 180.0° |
| C11 | C1 | C2 | C3 | 179.8° | 179.8° |
| C11 | C1 | C4 | C5 | 179.4° | 179.7° |
| C11 | C1 | C2 | H2 | 0.2° | 0.2° |
| C11 | C1 | C4 | H4 | 0.6° | 0.2° |
| C2 | C3 | C6 | H3 | 180.0° | 179.9° |
| C2 | C3 | C6 | C5 | 0.8° | 0.0° |
| C2 | C3 | C6 | N7 | 178.4° | 180.0° |
| C3 | C6 | C5 | C4 | 0.4° | 0.0° |
| C3 | C6 | C5 | N7 | 179.2° | 179.9° |
| C3 | C6 | C5 | C10 | 179.8° | 180.0° |
| C3 | C6 | N7 | C8 | 178.9° | 180.0° |
| C6 | C3 | C2 | H2 | 179.6° | 180.0° |
| C4 | C5 | C6 | C10 | 179.4° | 180.0° |
| C4 | C5 | C6 | N7 | 178.8° | 179.9° |
| C4 | C5 | C10 | C9 | 178.3° | 179.9° |
| C4 | C5 | C10 | N21 | 0.3° | 0.0° |
| C5 | C6 | N7 | C8 | 0.3° | 0.0° |
| C6 | C5 | C10 | C9 | 1.1° | 0.0° |
| C6 | C5 | C10 | N21 | 179.1° | 180.0° |
| C6 | C5 | C4 | H4 | 179.6° | 179.9° |
| C5 | C6 | C3 | H3 | 179.2° | 180.0° |
| C10 | C5 | C6 | N7 | 0.6° | 0.0° |
| C5 | C10 | C9 | C8 | 0.7° | 0.0° |
| C5 | C10 | C9 | N21 | 178.3° | 180.0° |
| C5 | C10 | C9 | C13 | 179.3° | 180.0° |
| C5 | C10 | N21 | C17 | 21.8° | 71.7° |
| C10 | C5 | C4 | H4 | 1.0° | 0.1° |
| C5 | C10 | N21 | H21 | 99.7° | 52.2° |
| C6 | N7 | C8 | C9 | 0.7° | 0.0° |
| N7 | C6 | C3 | H3 | 1.6° | 0.1° |
| C6 | N7 | C8 | H8 | 179.3° | 179.9° |
| N7 | C8 | C9 | H8 | 180.0° | 179.9° |
| N7 | C8 | C9 | C10 | 0.2° | 0.0° |
| N7 | C8 | C9 | C13 | 179.9° | 180.0° |
| C8 | C9 | C10 | C13 | 179.9° | 180.0° |
| C8 | C9 | C10 | N21 | 179.0° | 180.0° |
| C8 | C9 | C13 | N14 | 21.6° | 5.5° |
| C8 | C9 | C13 | O15 | 156.9° | 174.5° |
| C10 | C9 | C13 | N14 | 158.5° | 174.5° |
| C10 | C9 | C13 | O15 | 23.1° | 5.5° |
| C9 | C10 | N21 | C17 | 160.1° | 108.3° |
| C10 | C9 | C8 | H8 | 179.8° | 179.9° |
| C9 | C10 | N21 | H21 | 78.4° | 127.7° |
| C13 | C9 | C10 | N21 | 0.9° | 0.0° |
| C9 | C13 | N14 | O15 | 178.5° | 180.0° |
| C13 | C9 | C8 | H8 | 0.1° | 0.0° |
| C9 | C13 | N14 | H141 | 178.5° | 0.1° |
| C9 | C13 | N14 | H142 | 1.5° | 180.0° |
| C10 | N21 | C17 | C16 | 92.4° | 150.9° |
| C10 | N21 | C17 | C20 | 150.5° | 89.1° |
| C10 | N21 | C17 | H21 | 121.4° | 124.0° |
| C10 | N21 | C17 | H17 | 28.9° | 30.9° |
| C13 | N14 | H141 | H142 | 180.0° | 179.9° |
| O15 | C13 | N14 | H141 | 0.0° | 180.0° |
| O15 | C13 | N14 | H142 | 180.0° | 0.1° |
| C17 | C16 | C18 | C19 | 179.5° | 179.7° |
| C16 | C17 | C20 | N21 | 116.9° | 120.0° |
| C16 | C17 | C20 | H17 | 120.9° | 120.0° |
| C16 | C17 | N21 | H17 | 121.3° | 120.0° |
| C17 | C16 | C18 | C22 | 179.0° | 180.0° |
| C17 | C16 | C19 | C23 | 178.9° | 180.0° |
| C16 | C17 | N21 | H21 | 29.0° | 27.0° |
| C17 | C16 | C18 | H18 | 1.0° | 0.1° |
| C17 | C16 | C19 | H19 | 1.1° | 0.0° |
| C16 | C17 | C20 | H201 | 180.0° | 179.9° |
| C16 | C17 | C20 | H202 | 60.0° | 60.1° |
| C16 | C17 | C20 | H203 | 60.0° | 60.0° |
| C18 | C16 | C17 | C20 | 73.0° | 100.0° |
| C18 | C16 | C17 | N21 | 169.4° | 140.0° |
| C16 | C18 | C22 | H18 | 180.0° | 179.9° |
| C18 | C16 | C19 | C23 | 0.6° | 0.3° |
| C16 | C18 | C22 | C24 | 0.1° | 0.0° |
| C18 | C16 | C17 | H17 | 47.7° | 20.0° |
| C18 | C16 | C19 | H19 | 179.4° | 179.7° |
| C16 | C18 | C22 | H22 | 179.9° | 179.9° |
| C19 | C16 | C17 | C20 | 107.4° | 80.3° |
| C19 | C16 | C17 | N21 | 10.1° | 39.7° |
| C19 | C16 | C18 | C22 | 0.5° | 0.3° |
| C16 | C19 | C23 | H19 | 180.0° | 180.0° |
| C16 | C19 | C23 | C24 | 0.4° | 0.0° |
| C19 | C16 | C17 | H17 | 131.9° | 159.7° |
| C19 | C16 | C18 | H18 | 179.5° | 179.8° |
| C16 | C19 | C23 | H23 | 179.6° | 180.0° |
| C20 | C17 | N21 | H17 | 121.5° | 120.0° |
| C20 | C17 | N21 | H21 | 88.1° | 146.9° |
| C17 | C20 | H201 | H202 | 120.0° | 120.0° |
| C17 | C20 | H201 | H203 | 120.0° | 119.9° |
| C17 | C20 | H202 | H203 | 120.0° | 120.1° |
| N21 | C17 | C20 | H201 | 63.1° | 60.0° |
| N21 | C17 | C20 | H202 | 176.9° | 180.0° |
| N21 | C17 | C20 | H203 | 56.9° | 59.9° |
| C18 | C22 | C24 | H22 | 180.0° | 179.9° |
| C18 | C22 | C24 | C23 | 0.2° | 0.2° |
| C18 | C22 | C24 | C25 | 179.7° | 180.0° |
| C19 | C23 | C24 | C22 | 0.0° | 0.2° |
| C19 | C23 | C24 | H23 | 180.0° | 180.0° |
| C19 | C23 | C24 | C25 | 179.8° | 180.0° |
| C22 | C24 | C23 | C25 | 179.9° | 179.8° |
| C24 | C22 | C18 | H18 | 179.8° | 180.0° |
| C22 | C24 | C23 | H23 | 180.0° | 179.7° |
| C22 | C24 | C25 | H251 | 89.9° | 90.0° |
| C22 | C24 | C25 | H252 | 150.1° | 150.0° |
| C22 | C24 | C25 | H253 | 30.1° | 30.1° |
| C24 | C23 | C19 | H19 | 179.7° | 180.0° |
| C23 | C24 | C22 | H22 | 179.8° | 179.8° |
| C23 | C24 | C25 | H251 | 89.9° | 89.8° |
| C23 | C24 | C25 | H252 | 30.1° | 30.2° |
| C23 | C24 | C25 | H253 | 150.1° | 150.2° |
| C25 | C24 | C22 | H22 | 0.3° | 0.0° |
| C25 | C24 | C23 | H23 | 0.2° | 0.0° |
| C24 | C25 | H251 | H252 | 120.0° | 120.0° |
| C24 | C25 | H251 | H253 | 120.0° | 120.0° |
| C24 | C25 | H252 | H253 | 120.0° | 119.9° |
| H2 | C2 | C3 | H3 | 0.5° | 0.1° |
| H21 | N21 | C17 | H17 | 150.4° | 93.0° |
| H17 | C17 | C20 | H201 | 59.1° | 60.0° |
| H17 | C17 | C20 | H202 | 60.9° | 60.0° |
| H17 | C17 | C20 | H203 | 179.1° | 179.9° |
| H18 | C18 | C22 | H22 | 0.1° | 0.0° |
| H19 | C19 | C23 | H23 | 0.3° | 0.0° |
| H201 | C20 | H202 | H203 | 120.0° | 120.0° |
| H251 | C25 | H252 | H253 | 120.0° | 120.1° |
