KSR
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C1 | N2 | doub | 1.32Å | 1.34Å | Aromatic |
| C1 | C6 | sing | 1.39Å | 1.40Å | Aromatic |
| N2 | C3 | sing | 1.33Å | 1.35Å | Aromatic |
| C3 | C4 | doub | 1.41Å | 1.47Å | Aromatic |
| C3 | C9 | sing | 1.42Å | 1.42Å | Aromatic |
| C4 | N5 | sing | 1.32Å | 1.35Å | Aromatic |
| C4 | N11 | sing | 1.38Å | 1.35Å | Aromatic |
| N5 | C6 | doub | 1.32Å | 1.34Å | Aromatic |
| C9 | C10 | doub | 1.36Å | 1.36Å | Aromatic |
| C10 | N11 | sing | 1.38Å | 1.38Å | Aromatic |
| C10 | C14 | sing | 1.48Å | 1.42Å | Aromatic |
| C14 | C15 | sing | 1.47Å | 1.40Å | Aromatic |
| C14 | C18 | doub | 1.36Å | 1.37Å | Aromatic |
| C15 | C16 | sing | 1.40Å | 1.48Å | Aromatic |
| C15 | C20 | doub | 1.39Å | 1.39Å | Aromatic |
| C16 | N17 | sing | 1.38Å | 1.36Å | Aromatic |
| C16 | C23 | doub | 1.39Å | 1.39Å | Aromatic |
| N17 | C18 | sing | 1.36Å | 1.34Å | Aromatic |
| N17 | C27 | sing | 1.47Å | 1.49Å | |
| C20 | C21 | sing | 1.38Å | 1.39Å | Aromatic |
| C21 | C22 | doub | 1.39Å | 1.40Å | Aromatic |
| C21 | O31 | sing | 1.36Å | 1.38Å | |
| C22 | C23 | sing | 1.38Å | 1.40Å | Aromatic |
| O31 | C32 | sing | 1.43Å | 1.43Å | |
| C1 | H1 | sing | 1.08Å | 1.08Å | |
| C6 | H6 | sing | 1.08Å | 1.08Å | |
| C9 | H9 | sing | 1.08Å | 1.08Å | |
| N11 | HN11 | sing | 0.97Å | 1.00Å | |
| C18 | H18 | sing | 1.08Å | 1.08Å | |
| C20 | H20 | sing | 1.08Å | 1.08Å | |
| C22 | H22 | sing | 1.08Å | 1.08Å | |
| C23 | H23 | sing | 1.08Å | 1.08Å | |
| C27 | H27 | sing | 1.09Å | 1.10Å | |
| C27 | H27A | sing | 1.09Å | 1.10Å | |
| C27 | H27B | sing | 1.09Å | 1.10Å | |
| C32 | H32 | sing | 1.09Å | 1.10Å | |
| C32 | H32A | sing | 1.09Å | 1.10Å | |
| C32 | H32B | sing | 1.09Å | 1.10Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| N2 | C1 | C6 | 121.9° | 120.5° |
| C1 | N2 | C3 | 117.4° | 119.7° |
| N2 | C1 | H1 | 119.0° | 119.7° |
| C1 | C6 | N5 | 122.0° | 120.6° |
| C6 | C1 | H1 | 119.1° | 119.8° |
| C1 | C6 | H6 | 119.0° | 119.7° |
| N2 | C3 | C4 | 121.2° | 119.7° |
| N2 | C3 | C9 | 126.6° | 133.4° |
| C4 | C3 | C9 | 112.2° | 106.8° |
| C3 | C4 | N5 | 118.9° | 119.6° |
| C3 | C4 | N11 | 104.2° | 107.2° |
| C3 | C9 | C10 | 98.9° | 107.7° |
| C3 | C9 | H9 | 130.6° | 126.1° |
| N5 | C4 | N11 | 136.8° | 133.2° |
| C4 | N5 | C6 | 118.6° | 119.9° |
| C4 | N11 | C10 | 106.9° | 108.9° |
| C4 | N11 | HN11 | 126.5° | 125.5° |
| N5 | C6 | H6 | 119.0° | 119.7° |
| C9 | C10 | N11 | 117.5° | 109.3° |
| C9 | C10 | C14 | 116.9° | 125.3° |
| C10 | C9 | H9 | 130.6° | 126.2° |
| N11 | C10 | C14 | 125.5° | 125.3° |
| C10 | N11 | HN11 | 126.5° | 125.6° |
| C10 | C14 | C15 | 126.5° | 126.7° |
| C10 | C14 | C18 | 125.6° | 126.7° |
| C15 | C14 | C18 | 107.7° | 106.6° |
| C14 | C15 | C16 | 104.2° | 106.0° |
| C14 | C15 | C20 | 133.2° | 133.9° |
| C14 | C18 | N17 | 111.7° | 109.8° |
| C14 | C18 | H18 | 124.2° | 125.1° |
| C16 | C15 | C20 | 121.3° | 120.1° |
| C15 | C16 | N17 | 107.9° | 107.4° |
| C15 | C16 | C23 | 117.6° | 119.5° |
| C15 | C20 | C21 | 118.0° | 119.6° |
| C15 | C20 | H20 | 121.0° | 120.2° |
| N17 | C16 | C23 | 134.4° | 133.2° |
| C16 | N17 | C18 | 108.3° | 110.2° |
| C16 | N17 | C27 | 124.8° | 124.9° |
| C16 | C23 | C22 | 119.3° | 120.0° |
| C16 | C23 | H23 | 120.3° | 120.0° |
| C18 | N17 | C27 | 126.8° | 124.9° |
| N17 | C18 | H18 | 124.1° | 125.1° |
| N17 | C27 | H27 | 109.5° | 109.4° |
| N17 | C27 | H27A | 109.5° | 109.5° |
| N17 | C27 | H27B | 109.5° | 109.4° |
| C20 | C21 | C22 | 120.5° | 120.2° |
| C20 | C21 | O31 | 119.6° | 119.9° |
| C21 | C20 | H20 | 121.0° | 120.2° |
| C22 | C21 | O31 | 119.8° | 119.9° |
| C21 | C22 | C23 | 122.2° | 120.6° |
| C21 | C22 | H22 | 118.9° | 119.7° |
| C21 | O31 | C32 | 120.9° | 117.0° |
| C23 | C22 | H22 | 118.9° | 119.7° |
| C22 | C23 | H23 | 120.3° | 120.0° |
| O31 | C32 | H32 | 109.5° | 109.4° |
| O31 | C32 | H32A | 109.5° | 109.5° |
| O31 | C32 | H32B | 109.5° | 109.5° |
| H27 | C27 | H27A | 109.4° | 109.5° |
| H27 | C27 | H27B | 109.5° | 109.5° |
| H27A | C27 | H27B | 109.5° | 109.5° |
| H32 | C32 | H32A | 109.5° | 109.5° |
| H32 | C32 | H32B | 109.5° | 109.4° |
| H32A | C32 | H32B | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| N2 | C1 | C6 | H1 | 180.0° | 179.7° |
| C1 | N2 | C3 | C4 | 0.9° | 0.0° |
| C1 | N2 | C3 | C9 | 179.9° | 180.0° |
| N2 | C1 | C6 | N5 | 0.2° | 0.0° |
| N2 | C1 | C6 | H6 | 179.8° | 180.0° |
| C6 | C1 | N2 | C3 | 0.1° | 0.0° |
| C1 | C6 | N5 | C4 | 0.7° | 0.0° |
| C1 | C6 | N5 | H6 | 180.0° | 180.0° |
| N2 | C3 | C4 | C9 | 179.3° | 180.0° |
| N2 | C3 | C4 | N5 | 1.7° | 0.0° |
| N2 | C3 | C4 | N11 | 179.6° | 180.0° |
| N2 | C3 | C9 | C10 | 177.2° | 180.0° |
| C3 | N2 | C1 | H1 | 179.9° | 179.7° |
| N2 | C3 | C9 | H9 | 2.8° | 0.0° |
| C3 | C4 | N5 | N11 | 176.9° | 180.0° |
| C3 | C4 | N5 | C6 | 1.6° | 0.1° |
| C4 | C3 | C9 | C10 | 2.0° | 0.0° |
| C3 | C4 | N11 | C10 | 3.8° | 0.0° |
| C4 | C3 | C9 | H9 | 178.0° | 180.0° |
| C3 | C4 | N11 | HN11 | 176.2° | 180.0° |
| C9 | C3 | C4 | N5 | 178.9° | 180.0° |
| C9 | C3 | C4 | N11 | 1.1° | 0.0° |
| C3 | C9 | C10 | H9 | 180.0° | 180.0° |
| C3 | C9 | C10 | N11 | 4.8° | 0.0° |
| C3 | C9 | C10 | C14 | 174.5° | 180.0° |
| N5 | C4 | N11 | C10 | 179.0° | 180.0° |
| C4 | N5 | C6 | H6 | 179.3° | 179.9° |
| N5 | C4 | N11 | HN11 | 1.0° | 0.0° |
| N11 | C4 | N5 | C6 | 178.5° | 180.0° |
| C4 | N11 | C10 | C9 | 6.0° | 0.0° |
| C4 | N11 | C10 | HN11 | 180.0° | 180.0° |
| C4 | N11 | C10 | C14 | 173.3° | 180.0° |
| N5 | C6 | C1 | H1 | 179.8° | 179.7° |
| C9 | C10 | N11 | C14 | 179.3° | 180.0° |
| C9 | C10 | C14 | C15 | 17.2° | 140.0° |
| C9 | C10 | C14 | C18 | 166.3° | 40.3° |
| C9 | C10 | N11 | HN11 | 174.1° | 180.0° |
| N11 | C10 | C14 | C15 | 163.5° | 40.0° |
| N11 | C10 | C14 | C18 | 13.0° | 139.6° |
| N11 | C10 | C9 | H9 | 175.2° | 180.0° |
| C10 | C14 | C15 | C18 | 177.0° | 179.7° |
| C10 | C14 | C15 | C16 | 173.5° | 180.0° |
| C10 | C14 | C15 | C20 | 7.2° | 0.0° |
| C10 | C14 | C18 | N17 | 174.5° | 179.8° |
| C14 | C10 | C9 | H9 | 5.5° | 0.0° |
| C14 | C10 | N11 | HN11 | 6.6° | 0.1° |
| C10 | C14 | C18 | H18 | 5.5° | 0.0° |
| C14 | C15 | C16 | C20 | 168.3° | 180.0° |
| C14 | C15 | C16 | N17 | 3.4° | 0.0° |
| C14 | C15 | C16 | C23 | 178.2° | 180.0° |
| C15 | C14 | C18 | N17 | 2.5° | 0.4° |
| C14 | C15 | C20 | C21 | 176.5° | 180.0° |
| C15 | C14 | C18 | H18 | 177.4° | 179.7° |
| C14 | C15 | C20 | H20 | 3.6° | 0.1° |
| C18 | C14 | C15 | C16 | 3.5° | 0.3° |
| C18 | C14 | C15 | C20 | 169.8° | 179.7° |
| C14 | C18 | N17 | C16 | 0.2° | 0.5° |
| C14 | C18 | N17 | H18 | 180.0° | 179.8° |
| C14 | C18 | N17 | C27 | 178.4° | 179.8° |
| C15 | C16 | N17 | C23 | 178.0° | 180.0° |
| C15 | C16 | N17 | C18 | 2.0° | 0.3° |
| C15 | C16 | N17 | C27 | 176.1° | 180.0° |
| C16 | C15 | C20 | C21 | 12.0° | 0.0° |
| C15 | C16 | C23 | C22 | 3.3° | 0.1° |
| C16 | C15 | C20 | H20 | 168.0° | 180.0° |
| C15 | C16 | C23 | H23 | 176.7° | 180.0° |
| C20 | C15 | C16 | N17 | 171.8° | 180.0° |
| C20 | C15 | C16 | C23 | 9.8° | 0.0° |
| C15 | C20 | C21 | H20 | 180.0° | 180.0° |
| C15 | C20 | C21 | C22 | 8.0° | 0.1° |
| C15 | C20 | C21 | O31 | 174.5° | 180.0° |
| C16 | N17 | C18 | C27 | 178.1° | 179.7° |
| N17 | C16 | C23 | C22 | 178.8° | 179.9° |
| C16 | N17 | C18 | H18 | 179.7° | 179.7° |
| N17 | C16 | C23 | H23 | 1.2° | 0.0° |
| C16 | N17 | C27 | H27 | 180.0° | 90.0° |
| C16 | N17 | C27 | H27A | 60.0° | 150.0° |
| C16 | N17 | C27 | H27B | 60.0° | 30.0° |
| C23 | C16 | N17 | C18 | 180.0° | 179.7° |
| C23 | C16 | N17 | C27 | 1.9° | 0.0° |
| C16 | C23 | C22 | C21 | 0.5° | 0.2° |
| C16 | C23 | C22 | H23 | 180.0° | 179.9° |
| C16 | C23 | C22 | H22 | 179.5° | 179.9° |
| C18 | N17 | C27 | H27 | 2.2° | 89.7° |
| C18 | N17 | C27 | H27A | 122.2° | 30.3° |
| C18 | N17 | C27 | H27B | 117.8° | 150.3° |
| C27 | N17 | C18 | H18 | 1.6° | 0.0° |
| N17 | C27 | H27 | H27A | 120.0° | 120.0° |
| N17 | C27 | H27 | H27B | 120.0° | 120.0° |
| N17 | C27 | H27A | H27B | 120.0° | 120.0° |
| C20 | C21 | C22 | O31 | 177.5° | 179.9° |
| C20 | C21 | C22 | C23 | 1.7° | 0.2° |
| C20 | C21 | O31 | C32 | 102.7° | 180.0° |
| C20 | C21 | C22 | H22 | 178.3° | 180.0° |
| C21 | C22 | C23 | H22 | 180.0° | 179.9° |
| C22 | C21 | O31 | C32 | 79.7° | 0.1° |
| C22 | C21 | C20 | H20 | 172.0° | 179.9° |
| C21 | C22 | C23 | H23 | 179.5° | 179.9° |
| O31 | C21 | C22 | C23 | 179.3° | 179.9° |
| O31 | C21 | C20 | H20 | 5.5° | 0.0° |
| O31 | C21 | C22 | H22 | 0.7° | 0.0° |
| C21 | O31 | C32 | H32 | 180.0° | 180.0° |
| C21 | O31 | C32 | H32A | 60.0° | 60.0° |
| C21 | O31 | C32 | H32B | 60.0° | 60.0° |
| O31 | C32 | H32 | H32A | 120.0° | 120.0° |
| O31 | C32 | H32 | H32B | 120.0° | 120.0° |
| O31 | C32 | H32A | H32B | 120.0° | 120.1° |
| H1 | C1 | C6 | H6 | 0.2° | 0.3° |
| H22 | C22 | C23 | H23 | 0.5° | 0.0° |
| H27 | C27 | H27A | H27B | 120.0° | 120.1° |
| H32 | C32 | H32A | H32B | 120.0° | 120.0° |
