KT9
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| N2 | C8 | doub | 1.32Å | 1.34Å | Aromatic |
| N2 | C9 | sing | 1.32Å | 1.34Å | Aromatic |
| C8 | N1 | sing | 1.32Å | 1.34Å | Aromatic |
| C9 | C6 | doub | 1.39Å | 1.38Å | Aromatic |
| N1 | C7 | doub | 1.32Å | 1.34Å | Aromatic |
| C6 | C7 | sing | 1.39Å | 1.38Å | Aromatic |
| C6 | C5 | sing | 1.51Å | 1.51Å | |
| O | C4 | doub | 1.21Å | 1.23Å | |
| C5 | C4 | sing | 1.51Å | 1.52Å | |
| C4 | N | sing | 1.35Å | 1.35Å | |
| O2 | C14 | doub | 1.21Å | 1.23Å | |
| N3 | C14 | sing | 1.34Å | 1.35Å | |
| N3 | C12 | sing | 1.46Å | 1.46Å | |
| N | C3 | sing | 1.40Å | 1.41Å | |
| C14 | C13 | sing | 1.50Å | 1.52Å | |
| C3 | C2 | doub | 1.39Å | 1.39Å | Aromatic |
| C3 | C10 | sing | 1.39Å | 1.39Å | Aromatic |
| C2 | C1 | sing | 1.38Å | 1.39Å | Aromatic |
| C10 | C11 | doub | 1.39Å | 1.38Å | Aromatic |
| C1 | C | sing | 1.51Å | 1.51Å | |
| C1 | C15 | doub | 1.38Å | 1.39Å | Aromatic |
| C12 | O1 | sing | 1.43Å | 1.44Å | |
| C12 | C13 | sing | 1.52Å | 1.54Å | |
| C11 | C15 | sing | 1.39Å | 1.39Å | Aromatic |
| C11 | O1 | sing | 1.36Å | 1.38Å | |
| N3 | H1 | sing | 0.97Å | 1.00Å | |
| C5 | H2 | sing | 1.09Å | 1.10Å | |
| C5 | H3 | sing | 1.09Å | 1.10Å | |
| C7 | H4 | sing | 1.08Å | 1.08Å | |
| C8 | H5 | sing | 1.08Å | 1.08Å | |
| C10 | H6 | sing | 1.08Å | 1.08Å | |
| C13 | H7 | sing | 1.09Å | 1.10Å | |
| C13 | H8 | sing | 1.09Å | 1.10Å | |
| C15 | H9 | sing | 1.08Å | 1.08Å | |
| N | H10 | sing | 0.97Å | 1.00Å | |
| C2 | H11 | sing | 1.08Å | 1.08Å | |
| C9 | H12 | sing | 1.08Å | 1.08Å | |
| C12 | H13 | sing | 1.09Å | 1.10Å | |
| C | H14 | sing | 1.09Å | 1.10Å | |
| C | H15 | sing | 1.09Å | 1.10Å | |
| C | H16 | sing | 1.09Å | 1.10Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C8 | N2 | C9 | 115.6° | 120.8° |
| N2 | C8 | N1 | 126.8° | 121.8° |
| N2 | C8 | H5 | 116.6° | 119.1° |
| N2 | C9 | C6 | 123.3° | 119.1° |
| N2 | C9 | H12 | 118.4° | 120.4° |
| C8 | N1 | C7 | 115.3° | 120.8° |
| N1 | C8 | H5 | 116.6° | 119.1° |
| C9 | C6 | C7 | 115.4° | 118.4° |
| C9 | C6 | C5 | 121.5° | 120.8° |
| C6 | C9 | H12 | 118.4° | 120.5° |
| N1 | C7 | C6 | 123.5° | 119.1° |
| N1 | C7 | H4 | 118.3° | 120.4° |
| C7 | C6 | C5 | 121.5° | 120.8° |
| C6 | C7 | H4 | 118.3° | 120.5° |
| C6 | C5 | C4 | 114.9° | 109.5° |
| C6 | C5 | H2 | 108.1° | 109.4° |
| C6 | C5 | H3 | 108.1° | 109.4° |
| O | C4 | C5 | 122.1° | 120.0° |
| O | C4 | N | 123.9° | 120.0° |
| C5 | C4 | N | 114.1° | 120.0° |
| C4 | C5 | H2 | 108.1° | 109.5° |
| C4 | C5 | H3 | 108.1° | 109.5° |
| C4 | N | C3 | 128.3° | 120.0° |
| C4 | N | H10 | 115.8° | 120.0° |
| O2 | C14 | N3 | 131.8° | 133.2° |
| O2 | C14 | C13 | 135.6° | 133.3° |
| C14 | N3 | C12 | 94.4° | 93.6° |
| N3 | C14 | C13 | 92.6° | 93.5° |
| C14 | N3 | H1 | 132.8° | 133.2° |
| N3 | C12 | O1 | 113.9° | 113.5° |
| N3 | C12 | C13 | 87.6° | 88.0° |
| C12 | N3 | H1 | 132.8° | 133.2° |
| N3 | C12 | H13 | 116.1° | 113.4° |
| N | C3 | C2 | 118.9° | 120.1° |
| N | C3 | C10 | 121.4° | 120.1° |
| C3 | N | H10 | 115.9° | 120.0° |
| C14 | C13 | C12 | 84.9° | 84.9° |
| C14 | C13 | H7 | 115.2° | 113.9° |
| C14 | C13 | H8 | 115.2° | 114.0° |
| C2 | C3 | C10 | 119.7° | 119.9° |
| C3 | C2 | C1 | 121.2° | 120.1° |
| C3 | C2 | H11 | 119.4° | 120.0° |
| C3 | C10 | C11 | 119.1° | 119.9° |
| C3 | C10 | H6 | 120.4° | 120.0° |
| C2 | C1 | C | 120.7° | 120.0° |
| C2 | C1 | C15 | 118.7° | 120.1° |
| C1 | C2 | H11 | 119.4° | 119.9° |
| C10 | C11 | C15 | 121.2° | 120.0° |
| C10 | C11 | O1 | 126.7° | 120.0° |
| C11 | C10 | H6 | 120.5° | 120.1° |
| C | C1 | C15 | 120.7° | 119.9° |
| C1 | C | H14 | 109.5° | 109.4° |
| C1 | C | H15 | 109.5° | 109.5° |
| C1 | C | H16 | 109.5° | 109.5° |
| C1 | C15 | C11 | 120.2° | 120.1° |
| C1 | C15 | H9 | 119.9° | 119.9° |
| O1 | C12 | C13 | 103.8° | 113.5° |
| C12 | O1 | C11 | 120.4° | 117.0° |
| O1 | C12 | H13 | 116.6° | 112.7° |
| C12 | C13 | H7 | 115.2° | 114.0° |
| C12 | C13 | H8 | 115.2° | 114.0° |
| C13 | C12 | H13 | 114.7° | 113.5° |
| C15 | C11 | O1 | 112.1° | 120.0° |
| C11 | C15 | H9 | 119.9° | 120.0° |
| H2 | C5 | H3 | 109.5° | 109.5° |
| H7 | C13 | H8 | 109.5° | 113.1° |
| H14 | C | H15 | 109.5° | 109.5° |
| H14 | C | H16 | 109.5° | 109.5° |
| H15 | C | H16 | 109.4° | 109.4° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| N2 | C8 | N1 | H5 | 180.0° | 180.0° |
| C8 | N2 | C9 | C6 | 0.7° | 0.0° |
| N2 | C8 | N1 | C7 | 1.0° | 0.0° |
| C8 | N2 | C9 | H12 | 179.3° | 180.0° |
| C9 | N2 | C8 | N1 | 1.6° | 0.0° |
| N2 | C9 | C6 | H12 | 180.0° | 180.0° |
| N2 | C9 | C6 | C7 | 0.6° | 0.0° |
| N2 | C9 | C6 | C5 | 166.7° | 180.0° |
| C9 | N2 | C8 | H5 | 178.4° | 180.0° |
| C8 | N1 | C7 | C6 | 0.5° | 0.0° |
| C8 | N1 | C7 | H4 | 179.4° | 180.0° |
| C9 | C6 | C7 | N1 | 1.3° | 0.0° |
| C9 | C6 | C7 | C5 | 166.0° | 180.0° |
| C9 | C6 | C5 | C4 | 68.2° | 90.0° |
| C9 | C6 | C5 | H2 | 171.0° | 150.0° |
| C9 | C6 | C5 | H3 | 52.6° | 30.0° |
| C9 | C6 | C7 | H4 | 178.7° | 180.0° |
| N1 | C7 | C6 | H4 | 180.0° | 180.0° |
| N1 | C7 | C6 | C5 | 167.3° | 180.0° |
| C7 | N1 | C8 | H5 | 179.0° | 180.0° |
| C7 | C6 | C5 | C4 | 97.0° | 90.0° |
| C7 | C6 | C5 | H2 | 23.8° | 30.0° |
| C7 | C6 | C5 | H3 | 142.2° | 150.0° |
| C7 | C6 | C9 | H12 | 179.4° | 180.0° |
| C6 | C5 | C4 | O | 17.1° | 0.0° |
| C6 | C5 | C4 | H2 | 120.8° | 119.9° |
| C6 | C5 | C4 | H3 | 120.8° | 120.0° |
| C6 | C5 | C4 | N | 163.0° | 180.0° |
| C6 | C5 | H2 | H3 | 117.5° | 120.0° |
| C5 | C6 | C7 | H4 | 12.7° | 0.0° |
| C5 | C6 | C9 | H12 | 13.4° | 0.0° |
| O | C4 | C5 | N | 179.8° | 180.0° |
| O | C4 | N | C3 | 5.8° | 5.3° |
| O | C4 | C5 | H2 | 103.6° | 120.0° |
| O | C4 | C5 | H3 | 137.9° | 119.9° |
| O | C4 | N | H10 | 174.2° | 174.7° |
| C5 | C4 | N | C3 | 174.4° | 174.7° |
| C4 | C5 | H2 | H3 | 117.6° | 120.1° |
| C5 | C4 | N | H10 | 5.6° | 5.2° |
| C4 | N | C3 | H10 | 180.0° | 179.9° |
| C4 | N | C3 | C2 | 146.9° | 33.2° |
| C4 | N | C3 | C10 | 33.4° | 146.7° |
| N | C4 | C5 | H2 | 76.2° | 60.1° |
| N | C4 | C5 | H3 | 42.3° | 60.0° |
| O2 | C14 | N3 | C13 | 179.8° | 180.0° |
| O2 | C14 | N3 | C12 | 174.3° | 180.0° |
| O2 | C14 | C13 | C12 | 174.6° | 180.0° |
| O2 | C14 | N3 | H1 | 5.7° | 0.4° |
| O2 | C14 | C13 | H7 | 69.9° | 66.0° |
| O2 | C14 | C13 | H8 | 59.1° | 66.0° |
| C14 | N3 | C12 | H1 | 180.0° | 179.6° |
| C14 | N3 | C12 | O1 | 109.4° | 114.8° |
| C14 | N3 | C12 | C13 | 5.4° | 0.0° |
| N3 | C14 | C13 | H7 | 110.3° | 114.0° |
| N3 | C14 | C13 | H8 | 120.7° | 114.1° |
| C14 | N3 | C12 | H13 | 111.1° | 114.9° |
| N3 | C12 | O1 | C13 | 93.5° | 98.5° |
| N3 | C12 | O1 | H13 | 139.3° | 130.7° |
| N3 | C12 | C13 | H13 | 117.7° | 114.7° |
| N3 | C12 | O1 | C11 | 88.2° | 89.4° |
| N3 | C12 | C13 | H7 | 110.7° | 113.9° |
| N3 | C12 | C13 | H8 | 120.3° | 114.1° |
| N | C3 | C2 | C10 | 179.8° | 179.9° |
| N | C3 | C2 | C1 | 179.6° | 179.4° |
| N | C3 | C10 | C11 | 179.9° | 179.9° |
| N | C3 | C10 | H6 | 0.1° | 0.3° |
| N | C3 | C2 | H11 | 0.4° | 0.3° |
| C14 | C13 | C12 | O1 | 118.8° | 114.8° |
| C14 | C13 | C12 | H7 | 115.5° | 114.0° |
| C14 | C13 | C12 | H8 | 115.5° | 114.1° |
| C13 | C14 | N3 | H1 | 174.5° | 179.7° |
| C14 | C13 | H7 | H8 | 131.8° | 132.4° |
| C14 | C13 | C12 | H13 | 112.9° | 114.8° |
| C3 | C2 | C1 | H11 | 180.0° | 179.8° |
| C2 | C3 | C10 | C11 | 0.1° | 0.0° |
| C3 | C2 | C1 | C | 179.1° | 179.7° |
| C3 | C2 | C1 | C15 | 0.5° | 0.8° |
| C2 | C3 | C10 | H6 | 179.9° | 179.7° |
| C2 | C3 | N | H10 | 33.1° | 146.7° |
| C10 | C3 | C2 | C1 | 0.2° | 0.5° |
| C3 | C10 | C11 | H6 | 180.0° | 179.7° |
| C3 | C10 | C11 | C15 | 0.2° | 0.3° |
| C3 | C10 | C11 | O1 | 178.6° | 179.7° |
| C10 | C3 | N | H10 | 146.7° | 33.4° |
| C10 | C3 | C2 | H11 | 179.8° | 179.7° |
| C2 | C1 | C | C15 | 179.5° | 179.5° |
| C2 | C1 | C15 | C11 | 0.4° | 0.5° |
| C2 | C1 | C15 | H9 | 179.6° | 179.5° |
| C2 | C1 | C | H14 | 90.3° | 89.5° |
| C2 | C1 | C | H15 | 149.7° | 30.5° |
| C2 | C1 | C | H16 | 29.8° | 150.5° |
| C10 | C11 | C15 | C1 | 0.1° | 0.0° |
| C10 | C11 | O1 | C12 | 19.2° | 0.0° |
| C10 | C11 | C15 | O1 | 178.6° | 180.0° |
| C10 | C11 | C15 | H9 | 179.9° | 180.0° |
| C | C1 | C15 | C11 | 179.1° | 180.0° |
| C | C1 | C15 | H9 | 0.9° | 0.0° |
| C | C1 | C2 | H11 | 0.9° | 0.0° |
| C1 | C | H14 | H15 | 120.0° | 120.0° |
| C1 | C | H14 | H16 | 120.0° | 120.0° |
| C1 | C | H15 | H16 | 120.0° | 120.0° |
| C1 | C15 | C11 | H9 | 180.0° | 180.0° |
| C1 | C15 | C11 | O1 | 178.5° | 180.0° |
| C15 | C1 | C2 | H11 | 179.5° | 179.5° |
| C15 | C1 | C | H14 | 90.2° | 90.0° |
| C15 | C1 | C | H15 | 29.8° | 150.0° |
| C15 | C1 | C | H16 | 149.8° | 30.0° |
| O1 | C12 | C13 | H13 | 128.3° | 130.5° |
| C12 | O1 | C11 | C15 | 162.3° | 180.0° |
| O1 | C12 | N3 | H1 | 70.6° | 64.8° |
| O1 | C12 | C13 | H7 | 3.3° | 131.2° |
| O1 | C12 | C13 | H8 | 125.7° | 0.7° |
| C13 | C12 | O1 | C11 | 178.3° | 172.1° |
| C13 | C12 | N3 | H1 | 174.6° | 179.7° |
| C12 | C13 | H7 | H8 | 131.7° | 132.4° |
| C15 | C11 | C10 | H6 | 179.8° | 180.0° |
| O1 | C11 | C10 | H6 | 1.4° | 0.0° |
| O1 | C11 | C15 | H9 | 1.5° | 0.0° |
| C11 | O1 | C12 | H13 | 51.1° | 41.2° |
| H1 | N3 | C12 | H13 | 69.0° | 65.5° |
| H7 | C13 | C12 | H13 | 131.6° | 0.8° |
| H8 | C13 | C12 | H13 | 2.6° | 131.2° |
| H14 | C | H15 | H16 | 120.0° | 120.0° |
