6KP
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C1 | C2 | sing | 1.51Å | 1.52Å | |
| N3 | C2 | doub | 1.32Å | 1.32Å | Aromatic |
| N3 | C4 | sing | 1.32Å | 1.33Å | Aromatic |
| C2 | C11 | sing | 1.39Å | 1.41Å | Aromatic |
| N5 | C4 | sing | 1.38Å | 1.39Å | Aromatic |
| N5 | C7 | sing | 1.36Å | 1.36Å | Aromatic |
| C4 | C9 | doub | 1.41Å | 1.41Å | Aromatic |
| C11 | N12 | sing | 1.40Å | 1.43Å | |
| C11 | C10 | doub | 1.39Å | 1.40Å | Aromatic |
| C7 | N8 | doub | 1.30Å | 1.31Å | Aromatic |
| C14 | C13 | doub | 1.36Å | 1.42Å | Aromatic |
| C14 | N15 | sing | 1.35Å | 1.32Å | Aromatic |
| N12 | C13 | sing | 1.39Å | 1.41Å | Aromatic |
| N12 | C25 | sing | 1.39Å | 1.38Å | Aromatic |
| C13 | C18 | sing | 1.42Å | 1.39Å | Aromatic |
| C9 | C10 | sing | 1.40Å | 1.41Å | Aromatic |
| C9 | N8 | sing | 1.36Å | 1.36Å | Aromatic |
| N15 | N16 | sing | 1.40Å | 1.42Å | Aromatic |
| C25 | C24 | doub | 1.39Å | 1.40Å | Aromatic |
| C25 | C19 | sing | 1.40Å | 1.42Å | Aromatic |
| C24 | C23 | sing | 1.38Å | 1.38Å | Aromatic |
| C18 | N16 | doub | 1.32Å | 1.38Å | Aromatic |
| C18 | C19 | sing | 1.48Å | 1.46Å | Aromatic |
| C19 | C20 | doub | 1.39Å | 1.39Å | Aromatic |
| C23 | C21 | doub | 1.39Å | 1.38Å | Aromatic |
| C20 | C21 | sing | 1.38Å | 1.38Å | Aromatic |
| C21 | F22 | sing | 1.35Å | 1.34Å | |
| C7 | H1 | sing | 1.08Å | 1.08Å | |
| C10 | H2 | sing | 1.08Å | 1.08Å | |
| C20 | H3 | sing | 1.08Å | 1.08Å | |
| C24 | H4 | sing | 1.08Å | 1.08Å | |
| C1 | H5 | sing | 1.09Å | 1.10Å | |
| C1 | H6 | sing | 1.09Å | 1.10Å | |
| C1 | H7 | sing | 1.09Å | 1.10Å | |
| N5 | H8 | sing | 0.97Å | 1.00Å | |
| C14 | H10 | sing | 1.08Å | 1.08Å | |
| N15 | H11 | sing | 0.97Å | 1.00Å | |
| C23 | H12 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C1 | C2 | N3 | 116.0° | 119.4° |
| C1 | C2 | C11 | 122.9° | 119.4° |
| C2 | C1 | H5 | 109.5° | 109.4° |
| C2 | C1 | H6 | 109.5° | 109.5° |
| C2 | C1 | H7 | 109.5° | 109.5° |
| C2 | N3 | C4 | 122.8° | 121.7° |
| N3 | C2 | C11 | 121.1° | 121.2° |
| N3 | C4 | N5 | 133.4° | 133.7° |
| N3 | C4 | C9 | 120.0° | 120.5° |
| C2 | C11 | N12 | 121.8° | 120.3° |
| C2 | C11 | C10 | 118.2° | 119.4° |
| C4 | N5 | C7 | 107.0° | 107.4° |
| N5 | C4 | C9 | 106.6° | 105.8° |
| C4 | N5 | H8 | 126.5° | 126.3° |
| N5 | C7 | N8 | 109.9° | 110.0° |
| N5 | C7 | H1 | 125.0° | 125.0° |
| C7 | N5 | H8 | 126.5° | 126.2° |
| C4 | C9 | C10 | 119.1° | 119.1° |
| C4 | C9 | N8 | 106.2° | 107.1° |
| N12 | C11 | C10 | 120.0° | 120.3° |
| C11 | N12 | C13 | 126.4° | 125.0° |
| C11 | N12 | C25 | 124.4° | 125.0° |
| C11 | C10 | C9 | 118.7° | 118.1° |
| C11 | C10 | H2 | 120.6° | 120.9° |
| C7 | N8 | C9 | 110.2° | 109.6° |
| N8 | C7 | H1 | 125.1° | 125.0° |
| C13 | C14 | N15 | 109.0° | 108.0° |
| C14 | C13 | N12 | 143.4° | 144.5° |
| C14 | C13 | C18 | 106.9° | 107.4° |
| C13 | C14 | H10 | 125.5° | 126.0° |
| C14 | N15 | N16 | 108.9° | 108.2° |
| N15 | C14 | H10 | 125.5° | 126.0° |
| C14 | N15 | H11 | 125.5° | 125.9° |
| C13 | N12 | C25 | 109.2° | 110.1° |
| N12 | C13 | C18 | 109.7° | 108.1° |
| N12 | C25 | C24 | 132.4° | 132.0° |
| N12 | C25 | C19 | 107.8° | 108.6° |
| C13 | C18 | N16 | 108.0° | 108.0° |
| C13 | C18 | C19 | 105.7° | 106.3° |
| C10 | C9 | N8 | 134.7° | 133.8° |
| C9 | C10 | H2 | 120.7° | 120.9° |
| N15 | N16 | C18 | 107.2° | 108.3° |
| N16 | N15 | H11 | 125.5° | 125.9° |
| C24 | C25 | C19 | 119.8° | 119.4° |
| C25 | C24 | C23 | 119.2° | 120.1° |
| C25 | C24 | H4 | 120.4° | 119.9° |
| C25 | C19 | C18 | 107.7° | 106.8° |
| C25 | C19 | C20 | 120.2° | 120.1° |
| C24 | C23 | C21 | 120.1° | 120.5° |
| C23 | C24 | H4 | 120.4° | 120.0° |
| C24 | C23 | H12 | 119.9° | 119.7° |
| N16 | C18 | C19 | 146.4° | 145.7° |
| C18 | C19 | C20 | 132.1° | 133.1° |
| C19 | C20 | C21 | 118.2° | 119.8° |
| C19 | C20 | H3 | 120.9° | 120.1° |
| C23 | C21 | C20 | 122.4° | 120.2° |
| C23 | C21 | F22 | 119.4° | 119.9° |
| C21 | C23 | H12 | 120.0° | 119.7° |
| C20 | C21 | F22 | 118.1° | 119.9° |
| C21 | C20 | H3 | 120.9° | 120.1° |
| H5 | C1 | H6 | 109.4° | 109.5° |
| H5 | C1 | H7 | 109.5° | 109.5° |
| H6 | C1 | H7 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C1 | C2 | N3 | C11 | 179.7° | 180.0° |
| C1 | C2 | N3 | C4 | 179.8° | 180.0° |
| C1 | C2 | C11 | N12 | 0.7° | 0.0° |
| C1 | C2 | C11 | C10 | 179.5° | 180.0° |
| C2 | C1 | H5 | H6 | 120.0° | 120.0° |
| C2 | C1 | H5 | H7 | 120.0° | 120.0° |
| C2 | C1 | H6 | H7 | 120.0° | 120.0° |
| C2 | N3 | C4 | N5 | 179.5° | 179.9° |
| C2 | N3 | C4 | C9 | 0.3° | 0.0° |
| N3 | C2 | C11 | N12 | 179.6° | 180.0° |
| N3 | C2 | C11 | C10 | 0.9° | 0.0° |
| N3 | C2 | C1 | H5 | 0.0° | 90.0° |
| N3 | C2 | C1 | H6 | 120.0° | 150.0° |
| N3 | C2 | C1 | H7 | 120.0° | 30.0° |
| C4 | N3 | C2 | C11 | 0.1° | 0.0° |
| N3 | C4 | N5 | C9 | 179.8° | 179.9° |
| N3 | C4 | N5 | C7 | 179.8° | 180.0° |
| N3 | C4 | C9 | C10 | 0.1° | 0.0° |
| N3 | C4 | C9 | N8 | 179.9° | 179.9° |
| N3 | C4 | N5 | H8 | 0.2° | 0.1° |
| C2 | C11 | N12 | C10 | 178.7° | 180.0° |
| C2 | C11 | N12 | C13 | 68.2° | 90.0° |
| C2 | C11 | N12 | C25 | 112.9° | 90.2° |
| C2 | C11 | C10 | C9 | 1.3° | 0.0° |
| C2 | C11 | C10 | H2 | 178.8° | 179.9° |
| C11 | C2 | C1 | H5 | 179.7° | 90.0° |
| C11 | C2 | C1 | H6 | 59.7° | 30.0° |
| C11 | C2 | C1 | H7 | 60.3° | 150.0° |
| C4 | N5 | C7 | H8 | 180.0° | 179.9° |
| C4 | N5 | C7 | N8 | 0.3° | 0.1° |
| N5 | C4 | C9 | C10 | 180.0° | 179.9° |
| N5 | C4 | C9 | N8 | 0.2° | 0.0° |
| C4 | N5 | C7 | H1 | 179.7° | 180.0° |
| C7 | N5 | C4 | C9 | 0.1° | 0.0° |
| N5 | C7 | N8 | H1 | 180.0° | 180.0° |
| N5 | C7 | N8 | C9 | 0.5° | 0.1° |
| C4 | C9 | C10 | C11 | 0.9° | 0.0° |
| C4 | C9 | N8 | C7 | 0.4° | 0.1° |
| C4 | C9 | C10 | N8 | 179.7° | 179.9° |
| C4 | C9 | C10 | H2 | 179.1° | 180.0° |
| C9 | C4 | N5 | H8 | 179.9° | 180.0° |
| C11 | N12 | C13 | C14 | 0.9° | 0.3° |
| C11 | N12 | C13 | C25 | 179.0° | 179.8° |
| C11 | N12 | C13 | C18 | 179.9° | 179.7° |
| N12 | C11 | C10 | C9 | 180.0° | 180.0° |
| C11 | N12 | C25 | C24 | 1.2° | 0.3° |
| C11 | N12 | C25 | C19 | 179.8° | 179.7° |
| N12 | C11 | C10 | H2 | 0.0° | 0.1° |
| C10 | C11 | N12 | C13 | 113.1° | 90.0° |
| C10 | C11 | N12 | C25 | 65.8° | 89.8° |
| C11 | C10 | C9 | H2 | 180.0° | 179.9° |
| C11 | C10 | C9 | N8 | 179.4° | 179.9° |
| C7 | N8 | C9 | C10 | 179.8° | 179.9° |
| N8 | C7 | N5 | H8 | 179.7° | 180.0° |
| C13 | C14 | N15 | H10 | 180.0° | 179.9° |
| C14 | C13 | N12 | C18 | 179.0° | 180.0° |
| C14 | C13 | N12 | C25 | 180.0° | 180.0° |
| C13 | C14 | N15 | N16 | 1.0° | 0.0° |
| C14 | C13 | C18 | N16 | 0.1° | 0.0° |
| C14 | C13 | C18 | C19 | 179.9° | 180.0° |
| C13 | C14 | N15 | H11 | 179.0° | 179.9° |
| N15 | C14 | C13 | N12 | 179.7° | 180.0° |
| N15 | C14 | C13 | C18 | 0.7° | 0.0° |
| C14 | N15 | N16 | H11 | 180.0° | 179.9° |
| C14 | N15 | N16 | C18 | 0.9° | 0.0° |
| C13 | N12 | C25 | C24 | 179.8° | 180.0° |
| C13 | N12 | C25 | C19 | 1.1° | 0.0° |
| N12 | C13 | C18 | N16 | 179.5° | 180.0° |
| N12 | C13 | C18 | C19 | 0.5° | 0.0° |
| N12 | C13 | C14 | H10 | 0.2° | 0.1° |
| C25 | N12 | C13 | C18 | 1.0° | 0.0° |
| N12 | C25 | C24 | C19 | 178.5° | 180.0° |
| N12 | C25 | C24 | C23 | 178.7° | 179.9° |
| N12 | C25 | C19 | C18 | 0.8° | 0.0° |
| N12 | C25 | C19 | C20 | 180.0° | 180.0° |
| N12 | C25 | C24 | H4 | 1.3° | 0.0° |
| C13 | C18 | N16 | N15 | 0.5° | 0.0° |
| C13 | C18 | C19 | C25 | 0.2° | 0.0° |
| C13 | C18 | N16 | C19 | 180.0° | 180.0° |
| C13 | C18 | C19 | C20 | 179.3° | 180.0° |
| C18 | C13 | C14 | H10 | 179.3° | 179.9° |
| C9 | N8 | C7 | H1 | 179.5° | 179.9° |
| N8 | C9 | C10 | H2 | 0.6° | 0.2° |
| N15 | N16 | C18 | C19 | 179.6° | 179.9° |
| N16 | N15 | C14 | H10 | 179.0° | 179.9° |
| C25 | C24 | C23 | H4 | 180.0° | 179.9° |
| C24 | C25 | C19 | C18 | 179.7° | 180.0° |
| C24 | C25 | C19 | C20 | 1.1° | 0.0° |
| C25 | C24 | C23 | C21 | 0.9° | 0.0° |
| C25 | C24 | C23 | H12 | 179.1° | 179.9° |
| C19 | C25 | C24 | C23 | 0.2° | 0.0° |
| C25 | C19 | C18 | N16 | 179.9° | 180.0° |
| C25 | C19 | C18 | C20 | 179.1° | 180.0° |
| C25 | C19 | C20 | C21 | 0.9° | 0.0° |
| C25 | C19 | C20 | H3 | 179.1° | 179.9° |
| C19 | C25 | C24 | H4 | 179.8° | 179.9° |
| C24 | C23 | C21 | H12 | 180.0° | 180.0° |
| C24 | C23 | C21 | C20 | 1.2° | 0.1° |
| C24 | C23 | C21 | F22 | 179.4° | 180.0° |
| N16 | C18 | C19 | C20 | 0.7° | 0.1° |
| C18 | N16 | N15 | H11 | 179.1° | 179.9° |
| C18 | C19 | C20 | C21 | 179.9° | 180.0° |
| C18 | C19 | C20 | H3 | 0.1° | 0.1° |
| C19 | C20 | C21 | C23 | 0.3° | 0.0° |
| C19 | C20 | C21 | H3 | 180.0° | 179.9° |
| C19 | C20 | C21 | F22 | 179.7° | 180.0° |
| C23 | C21 | C20 | F22 | 179.4° | 179.9° |
| C23 | C21 | C20 | H3 | 179.7° | 180.0° |
| C21 | C23 | C24 | H4 | 179.0° | 180.0° |
| C20 | C21 | C23 | H12 | 178.8° | 179.9° |
| F22 | C21 | C20 | H3 | 0.3° | 0.1° |
| F22 | C21 | C23 | H12 | 0.6° | 0.0° |
| H1 | C7 | N5 | H8 | 0.3° | 0.0° |
| H4 | C24 | C23 | H12 | 1.0° | 0.0° |
| H5 | C1 | H6 | H7 | 120.0° | 120.0° |
| H10 | C14 | N15 | H11 | 1.0° | 0.0° |
