1OA
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| N12 | C11 | doub | 1.31Å | 1.31Å | Aromatic |
| N12 | N13 | sing | 1.40Å | 1.40Å | Aromatic |
| C11 | C10 | sing | 1.41Å | 1.41Å | Aromatic |
| O19 | C18 | sing | 1.35Å | 1.35Å | |
| N13 | C18 | sing | 1.37Å | 1.37Å | Aromatic |
| N13 | C14 | sing | 1.37Å | 1.37Å | Aromatic |
| C18 | C17 | doub | 1.37Å | 1.36Å | Aromatic |
| C10 | C14 | doub | 1.41Å | 1.41Å | Aromatic |
| C10 | C8 | sing | 1.47Å | 1.45Å | |
| O9 | C8 | doub | 1.22Å | 1.22Å | |
| C14 | N15 | sing | 1.33Å | 1.34Å | Aromatic |
| C8 | N7 | sing | 1.35Å | 1.35Å | |
| C17 | C16 | sing | 1.39Å | 1.40Å | Aromatic |
| N15 | C16 | doub | 1.32Å | 1.33Å | Aromatic |
| N7 | C6 | sing | 1.40Å | 1.40Å | |
| C16 | C20 | sing | 1.51Å | 1.51Å | |
| C5 | C6 | doub | 1.39Å | 1.39Å | Aromatic |
| C5 | C4 | sing | 1.38Å | 1.38Å | Aromatic |
| C6 | C1 | sing | 1.39Å | 1.40Å | Aromatic |
| C20 | C25 | sing | 1.53Å | 1.54Å | |
| C20 | C21 | sing | 1.53Å | 1.53Å | |
| C25 | C24 | sing | 1.53Å | 1.54Å | |
| C4 | C3 | doub | 1.38Å | 1.39Å | Aromatic |
| C1 | C2 | doub | 1.38Å | 1.38Å | Aromatic |
| C21 | C22 | sing | 1.53Å | 1.53Å | |
| C3 | C2 | sing | 1.38Å | 1.39Å | Aromatic |
| C3 | F26 | sing | 1.35Å | 1.35Å | |
| C24 | N23 | sing | 1.47Å | 1.47Å | |
| C22 | N23 | sing | 1.47Å | 1.47Å | |
| C1 | H1 | sing | 1.08Å | 1.08Å | |
| C2 | H2 | sing | 1.08Å | 1.08Å | |
| C4 | H3 | sing | 1.08Å | 1.08Å | |
| C5 | H4 | sing | 1.08Å | 1.08Å | |
| N7 | H5 | sing | 0.97Å | 1.00Å | |
| C11 | H6 | sing | 1.08Å | 1.08Å | |
| C17 | H7 | sing | 1.08Å | 1.08Å | |
| C20 | H9 | sing | 1.09Å | 1.10Å | |
| 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 | |
| N23 | H14 | sing | 1.01Å | 1.00Å | |
| 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 | |
| O19 | H8 | sing | 0.97Å | 0.95Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C11 | N12 | N13 | 109.7° | 109.5° |
| N12 | C11 | C10 | 108.0° | 108.8° |
| N12 | C11 | H6 | 126.0° | 125.6° |
| N12 | N13 | C18 | 132.0° | 132.2° |
| N12 | N13 | C14 | 108.4° | 108.1° |
| C11 | C10 | C14 | 107.7° | 106.9° |
| C11 | C10 | C8 | 127.8° | 126.6° |
| C10 | C11 | H6 | 126.0° | 125.6° |
| O19 | C18 | N13 | 120.3° | 120.5° |
| O19 | C18 | C17 | 120.4° | 120.5° |
| C18 | O19 | H8 | 109.5° | 114.0° |
| C18 | N13 | C14 | 119.6° | 119.7° |
| N13 | C18 | C17 | 119.3° | 119.0° |
| N13 | C14 | C10 | 106.1° | 106.7° |
| N13 | C14 | N15 | 121.0° | 120.8° |
| C18 | C17 | C16 | 119.4° | 119.3° |
| C18 | C17 | H7 | 120.3° | 120.4° |
| C14 | C10 | C8 | 124.3° | 126.5° |
| C10 | C14 | N15 | 132.8° | 132.5° |
| C10 | C8 | O9 | 120.7° | 120.0° |
| C10 | C8 | N7 | 114.1° | 120.0° |
| O9 | C8 | N7 | 125.1° | 120.0° |
| C14 | N15 | C16 | 120.6° | 121.0° |
| C8 | N7 | C6 | 127.6° | 120.0° |
| C8 | N7 | H5 | 116.2° | 120.0° |
| C17 | C16 | N15 | 120.0° | 120.2° |
| C17 | C16 | C20 | 117.4° | 119.9° |
| C16 | C17 | H7 | 120.3° | 120.3° |
| N15 | C16 | C20 | 122.5° | 119.9° |
| N7 | C6 | C5 | 122.8° | 120.1° |
| N7 | C6 | C1 | 116.6° | 120.1° |
| C6 | N7 | H5 | 116.2° | 120.0° |
| C16 | C20 | C25 | 105.9° | 109.5° |
| C16 | C20 | C21 | 112.5° | 109.5° |
| C16 | C20 | H9 | 110.2° | 109.6° |
| C6 | C5 | C4 | 119.2° | 120.0° |
| C5 | C6 | C1 | 120.4° | 119.9° |
| C6 | C5 | H4 | 120.4° | 120.0° |
| C5 | C4 | C3 | 120.4° | 120.1° |
| C5 | C4 | H3 | 119.8° | 119.9° |
| C4 | C5 | H4 | 120.4° | 120.1° |
| C6 | C1 | C2 | 120.1° | 120.0° |
| C6 | C1 | H1 | 120.0° | 120.0° |
| C25 | C20 | C21 | 108.4° | 109.1° |
| C20 | C25 | C24 | 113.3° | 109.3° |
| C25 | C20 | H9 | 109.8° | 109.5° |
| C20 | C25 | H18 | 108.5° | 109.5° |
| C20 | C25 | H19 | 108.5° | 109.5° |
| C20 | C21 | C22 | 107.6° | 109.3° |
| C21 | C20 | H9 | 110.0° | 109.6° |
| C20 | C21 | H10 | 109.9° | 109.5° |
| C20 | C21 | H11 | 109.9° | 109.5° |
| C25 | C24 | N23 | 109.9° | 109.5° |
| C25 | C24 | H16 | 109.3° | 109.5° |
| C25 | C24 | H17 | 109.4° | 109.5° |
| C24 | C25 | H18 | 108.5° | 109.5° |
| C24 | C25 | H19 | 108.5° | 109.5° |
| C4 | C3 | C2 | 120.6° | 120.1° |
| C4 | C3 | F26 | 119.4° | 119.9° |
| C3 | C4 | H3 | 119.8° | 120.0° |
| C1 | C2 | C3 | 119.2° | 120.0° |
| C2 | C1 | H1 | 119.9° | 120.0° |
| C1 | C2 | H2 | 120.4° | 120.0° |
| C21 | C22 | N23 | 109.3° | 109.5° |
| C22 | C21 | H10 | 109.9° | 109.5° |
| C22 | C21 | H11 | 109.9° | 109.5° |
| C21 | C22 | H12 | 109.5° | 109.5° |
| C21 | C22 | H13 | 109.5° | 109.4° |
| C2 | C3 | F26 | 120.0° | 119.9° |
| C3 | C2 | H2 | 120.4° | 120.0° |
| C24 | N23 | C22 | 110.8° | 111.2° |
| C24 | N23 | H14 | 109.1° | 111.0° |
| N23 | C24 | H16 | 109.4° | 109.5° |
| N23 | C24 | H17 | 109.4° | 109.4° |
| N23 | C22 | H12 | 109.5° | 109.5° |
| N23 | C22 | H13 | 109.5° | 109.5° |
| C22 | N23 | H14 | 109.1° | 111.1° |
| H10 | C21 | H11 | 109.5° | 109.6° |
| H12 | C22 | H13 | 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) |
| N12 | C11 | C10 | H6 | 180.0° | 180.0° |
| C11 | N12 | N13 | C18 | 178.9° | 180.0° |
| C11 | N12 | N13 | C14 | 0.6° | 0.0° |
| N12 | C11 | C10 | C14 | 2.2° | 0.0° |
| N12 | C11 | C10 | C8 | 177.8° | 179.7° |
| N13 | N12 | C11 | C10 | 1.7° | 0.0° |
| N12 | N13 | C18 | O19 | 0.4° | 0.0° |
| N12 | N13 | C18 | C14 | 179.4° | 179.9° |
| N12 | N13 | C18 | C17 | 179.0° | 179.9° |
| N12 | N13 | C14 | C10 | 0.8° | 0.0° |
| N12 | N13 | C14 | N15 | 179.5° | 179.8° |
| N13 | N12 | C11 | H6 | 178.3° | 180.0° |
| C11 | C10 | C14 | N13 | 1.8° | 0.0° |
| C11 | C10 | C14 | C8 | 175.7° | 179.7° |
| C11 | C10 | C8 | O9 | 6.8° | 179.7° |
| C11 | C10 | C14 | N15 | 178.5° | 179.8° |
| C11 | C10 | C8 | N7 | 169.8° | 0.3° |
| O19 | C18 | N13 | C17 | 178.6° | 179.9° |
| O19 | C18 | N13 | C14 | 179.0° | 180.0° |
| O19 | C18 | C17 | C16 | 179.7° | 179.8° |
| O19 | C18 | C17 | H7 | 0.3° | 0.1° |
| C18 | N13 | C14 | C10 | 179.7° | 179.9° |
| C18 | N13 | C14 | N15 | 0.0° | 0.2° |
| N13 | C18 | C17 | C16 | 1.1° | 0.4° |
| N13 | C18 | C17 | H7 | 178.9° | 179.9° |
| N13 | C18 | O19 | H8 | 180.0° | 180.0° |
| C14 | N13 | C18 | C17 | 0.4° | 0.1° |
| N13 | C14 | C10 | N15 | 179.7° | 179.8° |
| N13 | C14 | C10 | C8 | 177.6° | 179.7° |
| N13 | C14 | N15 | C16 | 0.4° | 0.3° |
| C18 | C17 | C16 | H7 | 180.0° | 179.7° |
| C18 | C17 | C16 | N15 | 1.4° | 0.3° |
| C18 | C17 | C16 | C20 | 178.7° | 179.7° |
| C17 | C18 | O19 | H8 | 1.4° | 0.2° |
| C14 | C10 | C8 | O9 | 178.3° | 0.0° |
| C14 | C10 | C8 | N7 | 5.1° | 179.9° |
| C10 | C14 | N15 | C16 | 179.3° | 179.9° |
| C14 | C10 | C11 | H6 | 177.8° | 180.0° |
| C10 | C8 | O9 | N7 | 176.2° | 180.0° |
| C8 | C10 | C14 | N15 | 2.8° | 0.1° |
| C10 | C8 | N7 | C6 | 175.0° | 175.4° |
| C10 | C8 | N7 | H5 | 5.1° | 4.7° |
| C8 | C10 | C11 | H6 | 2.2° | 0.3° |
| O9 | C8 | N7 | C6 | 1.5° | 4.6° |
| O9 | C8 | N7 | H5 | 178.5° | 175.3° |
| C14 | N15 | C16 | C17 | 1.1° | 0.0° |
| C14 | N15 | C16 | C20 | 178.2° | 180.0° |
| C8 | N7 | C6 | H5 | 180.0° | 179.9° |
| C8 | N7 | C6 | C5 | 7.0° | 145.0° |
| C8 | N7 | C6 | C1 | 168.1° | 35.6° |
| C17 | C16 | N15 | C20 | 177.1° | 180.0° |
| C17 | C16 | C20 | C25 | 74.5° | 175.0° |
| C17 | C16 | C20 | C21 | 167.3° | 65.3° |
| C17 | C16 | C20 | H9 | 44.1° | 54.9° |
| N15 | C16 | C20 | C25 | 102.7° | 5.0° |
| N15 | C16 | C20 | C21 | 15.6° | 114.7° |
| N15 | C16 | C17 | H7 | 178.6° | 180.0° |
| N15 | C16 | C20 | H9 | 138.7° | 125.1° |
| N7 | C6 | C5 | C1 | 174.9° | 179.5° |
| N7 | C6 | C5 | C4 | 177.7° | 180.0° |
| N7 | C6 | C1 | C2 | 177.9° | 180.0° |
| N7 | C6 | C1 | H1 | 2.1° | 0.3° |
| N7 | C6 | C5 | H4 | 2.3° | 0.5° |
| C16 | C20 | C25 | C21 | 120.9° | 119.9° |
| C16 | C20 | C25 | H9 | 119.0° | 120.2° |
| C16 | C20 | C21 | H9 | 123.3° | 120.2° |
| C16 | C20 | C25 | C24 | 174.2° | 177.5° |
| C16 | C20 | C21 | C22 | 174.9° | 177.5° |
| C20 | C16 | C17 | H7 | 1.3° | 0.0° |
| C16 | C20 | C21 | H10 | 65.4° | 62.6° |
| C16 | C20 | C21 | H11 | 55.2° | 57.6° |
| C16 | C20 | C25 | H18 | 53.6° | 57.6° |
| C16 | C20 | C25 | H19 | 65.3° | 62.5° |
| C6 | C5 | C4 | H4 | 180.0° | 179.5° |
| C6 | C5 | C4 | C3 | 1.6° | 0.3° |
| C5 | C6 | C1 | C2 | 2.8° | 0.6° |
| C5 | C6 | C1 | H1 | 177.2° | 179.8° |
| C6 | C5 | C4 | H3 | 178.4° | 179.8° |
| C5 | C6 | N7 | H5 | 173.0° | 35.1° |
| C4 | C5 | C6 | C1 | 2.9° | 0.5° |
| C5 | C4 | C3 | H3 | 180.0° | 180.0° |
| C5 | C4 | C3 | C2 | 0.3° | 0.0° |
| C5 | C4 | C3 | F26 | 179.7° | 179.9° |
| C6 | C1 | C2 | H1 | 180.0° | 179.7° |
| C6 | C1 | C2 | C3 | 1.4° | 0.3° |
| C6 | C1 | C2 | H2 | 178.6° | 179.7° |
| C1 | C6 | C5 | H4 | 177.1° | 179.9° |
| C1 | C6 | N7 | H5 | 12.0° | 144.3° |
| C25 | C20 | C21 | H9 | 120.0° | 119.9° |
| C20 | C25 | C24 | H18 | 120.6° | 120.0° |
| C20 | C25 | C24 | H19 | 120.5° | 120.0° |
| C25 | C20 | C21 | C22 | 58.2° | 57.6° |
| C20 | C25 | C24 | N23 | 52.0° | 59.2° |
| C25 | C20 | C21 | H10 | 177.9° | 177.5° |
| C25 | C20 | C21 | H11 | 61.5° | 62.3° |
| C20 | C25 | C24 | H16 | 172.1° | 60.8° |
| C20 | C25 | C24 | H17 | 68.0° | 179.2° |
| C20 | C25 | H18 | H19 | 118.3° | 120.1° |
| C21 | C20 | C25 | C24 | 53.3° | 57.7° |
| C20 | C21 | C22 | H10 | 119.7° | 119.9° |
| C20 | C21 | C22 | H11 | 119.7° | 119.9° |
| C20 | C21 | C22 | N23 | 65.5° | 59.2° |
| C20 | C21 | H10 | H11 | 120.9° | 120.1° |
| C20 | C21 | C22 | H12 | 54.5° | 60.8° |
| C20 | C21 | C22 | H13 | 174.6° | 179.2° |
| C21 | C20 | C25 | H18 | 67.3° | 62.3° |
| C21 | C20 | C25 | H19 | 173.8° | 177.6° |
| C25 | C24 | N23 | H16 | 120.1° | 120.0° |
| C25 | C24 | N23 | H17 | 120.1° | 120.0° |
| C25 | C24 | N23 | C22 | 57.2° | 61.8° |
| C24 | C25 | C20 | H9 | 66.9° | 62.3° |
| C25 | C24 | N23 | H14 | 63.0° | 62.4° |
| C25 | C24 | H16 | H17 | 119.8° | 120.0° |
| C24 | C25 | H18 | H19 | 118.3° | 120.1° |
| C4 | C3 | C2 | C1 | 0.2° | 0.0° |
| C4 | C3 | C2 | F26 | 179.9° | 180.0° |
| C4 | C3 | C2 | H2 | 179.8° | 180.0° |
| C3 | C4 | C5 | H4 | 178.4° | 179.8° |
| C1 | C2 | C3 | H2 | 180.0° | 180.0° |
| C1 | C2 | C3 | F26 | 179.8° | 179.9° |
| C21 | C22 | N23 | C24 | 65.4° | 61.8° |
| C21 | C22 | N23 | H12 | 120.0° | 120.1° |
| C21 | C22 | N23 | H13 | 120.0° | 120.0° |
| C22 | C21 | C20 | H9 | 61.8° | 62.2° |
| C22 | C21 | H10 | H11 | 120.8° | 120.1° |
| C21 | C22 | H12 | H13 | 120.1° | 119.9° |
| C21 | C22 | N23 | H14 | 54.8° | 62.4° |
| C3 | C2 | C1 | H1 | 178.6° | 180.0° |
| C2 | C3 | C4 | H3 | 179.7° | 180.0° |
| F26 | C3 | C2 | H2 | 0.2° | 0.1° |
| F26 | C3 | C4 | H3 | 0.3° | 0.0° |
| C24 | N23 | C22 | H14 | 120.2° | 124.2° |
| C24 | N23 | C22 | H12 | 54.6° | 58.2° |
| C24 | N23 | C22 | H13 | 174.7° | 178.2° |
| N23 | C24 | H16 | H17 | 119.8° | 120.0° |
| N23 | C24 | C25 | H18 | 68.5° | 60.7° |
| N23 | C24 | C25 | H19 | 172.6° | 179.2° |
| N23 | C22 | C21 | H10 | 174.8° | 179.1° |
| N23 | C22 | C21 | H11 | 54.2° | 60.7° |
| N23 | C22 | H12 | H13 | 120.1° | 120.0° |
| C22 | N23 | C24 | H16 | 177.3° | 58.2° |
| C22 | N23 | C24 | H17 | 62.9° | 178.2° |
| H1 | C1 | C2 | H2 | 1.4° | 0.0° |
| H3 | C4 | C5 | H4 | 1.6° | 0.2° |
| H9 | C20 | C21 | H10 | 57.9° | 57.7° |
| H9 | C20 | C21 | H11 | 178.5° | 177.8° |
| H9 | C20 | C25 | H18 | 172.6° | 177.7° |
| H9 | C20 | C25 | H19 | 53.7° | 57.7° |
| H10 | C21 | C22 | H12 | 65.2° | 59.0° |
| H10 | C21 | C22 | H13 | 54.9° | 60.9° |
| H11 | C21 | C22 | H12 | 174.2° | 179.2° |
| H11 | C21 | C22 | H13 | 65.7° | 59.3° |
| H12 | C22 | N23 | H14 | 174.8° | 177.6° |
| H13 | C22 | N23 | H14 | 65.1° | 57.6° |
| H14 | N23 | C24 | H16 | 57.1° | 177.6° |
| H14 | N23 | C24 | H17 | 176.9° | 57.6° |
| H16 | C24 | C25 | H18 | 51.6° | 179.2° |
| H16 | C24 | C25 | H19 | 67.3° | 59.1° |
| H17 | C24 | C25 | H18 | 171.4° | 59.2° |
| H17 | C24 | C25 | H19 | 52.5° | 60.9° |
