K44
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C1 | C2 | doub | 1.39Å | 1.40Å | Aromatic |
| C1 | C4 | sing | 1.38Å | 1.38Å | Aromatic |
| C1 | BR11 | sing | 1.89Å | 1.89Å | |
| C2 | C3 | sing | 1.38Å | 1.39Å | Aromatic |
| C2 | BR12 | sing | 1.89Å | 1.90Å | |
| C3 | C7 | doub | 1.39Å | 1.39Å | Aromatic |
| C3 | BR13 | sing | 1.89Å | 1.89Å | |
| C4 | C6 | doub | 1.40Å | 1.38Å | Aromatic |
| C4 | BR10 | sing | 1.89Å | 1.89Å | |
| N5 | C6 | sing | 1.36Å | 1.34Å | Aromatic |
| N5 | C9 | doub | 1.32Å | 1.33Å | Aromatic |
| C6 | C7 | sing | 1.40Å | 1.37Å | Aromatic |
| C7 | N8 | sing | 1.38Å | 1.32Å | Aromatic |
| N8 | C9 | sing | 1.36Å | 1.30Å | Aromatic |
| N8 | C12 | sing | 1.47Å | 1.43Å | |
| C9 | N10 | sing | 1.39Å | 1.35Å | |
| N10 | C11 | sing | 1.47Å | 1.45Å | |
| N10 | C14 | sing | 1.48Å | 1.48Å | |
| C11 | H111 | sing | 1.09Å | 1.11Å | |
| C11 | H112 | sing | 1.09Å | 1.11Å | |
| C11 | H113 | sing | 1.09Å | 1.11Å | |
| C12 | C14 | sing | 1.55Å | 1.64Å | |
| C12 | H121 | sing | 1.09Å | 1.11Å | |
| C12 | H122 | sing | 1.09Å | 1.12Å | |
| C14 | H141 | sing | 1.09Å | 1.12Å | |
| C14 | H142 | sing | 1.09Å | 1.11Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C2 | C1 | C4 | 120.6° | 120.4° |
| C2 | C1 | BR11 | 119.2° | 119.8° |
| C1 | C2 | C3 | 118.7° | 120.4° |
| C1 | C2 | BR12 | 117.9° | 119.8° |
| C4 | C1 | BR11 | 120.1° | 119.8° |
| C1 | C4 | C6 | 119.8° | 119.8° |
| C1 | C4 | BR10 | 121.4° | 120.1° |
| C3 | C2 | BR12 | 123.3° | 119.8° |
| C2 | C3 | C7 | 120.1° | 119.9° |
| C2 | C3 | BR13 | 118.9° | 120.1° |
| C7 | C3 | BR13 | 120.9° | 120.0° |
| C3 | C7 | C6 | 120.2° | 120.0° |
| C3 | C7 | N8 | 135.6° | 133.9° |
| C6 | C4 | BR10 | 118.8° | 120.1° |
| C4 | C6 | N5 | 127.3° | 133.4° |
| C4 | C6 | C7 | 120.4° | 119.5° |
| C6 | N5 | C9 | 101.4° | 109.9° |
| N5 | C6 | C7 | 112.3° | 107.1° |
| N5 | C9 | N8 | 114.0° | 109.2° |
| N5 | C9 | N10 | 132.5° | 139.5° |
| C6 | C7 | N8 | 104.1° | 106.1° |
| C7 | N8 | C9 | 108.2° | 107.8° |
| C7 | N8 | C12 | 137.0° | 143.1° |
| C9 | N8 | C12 | 114.8° | 109.1° |
| N8 | C9 | N10 | 113.4° | 111.3° |
| N8 | C12 | C14 | 99.1° | 102.9° |
| N8 | C12 | H121 | 116.2° | 110.7° |
| N8 | C12 | H122 | 116.2° | 110.7° |
| C9 | N10 | C11 | 120.3° | 106.7° |
| C9 | N10 | C14 | 107.5° | 107.2° |
| C11 | N10 | C14 | 123.2° | 106.7° |
| N10 | C11 | H111 | 108.3° | 109.5° |
| N10 | C11 | H112 | 120.3° | 109.5° |
| N10 | C11 | H113 | 108.3° | 109.4° |
| N10 | C14 | C12 | 102.9° | 102.1° |
| N10 | C14 | H141 | 114.7° | 110.9° |
| N10 | C14 | H142 | 114.7° | 111.0° |
| H111 | C11 | H112 | 108.3° | 109.4° |
| H111 | C11 | H113 | 101.6° | 109.5° |
| H112 | C11 | H113 | 108.4° | 109.5° |
| C14 | C12 | H121 | 116.2° | 110.7° |
| C14 | C12 | H122 | 116.2° | 110.7° |
| C12 | C14 | H141 | 114.8° | 110.9° |
| C12 | C14 | H142 | 114.7° | 110.9° |
| H121 | C12 | H122 | 94.2° | 110.9° |
| H141 | C14 | H142 | 95.8° | 110.8° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C2 | C1 | C4 | BR11 | 177.4° | 180.0° |
| C1 | C2 | C3 | BR12 | 178.2° | 180.0° |
| C1 | C2 | C3 | C7 | 1.6° | 0.0° |
| C1 | C2 | C3 | BR13 | 178.5° | 179.9° |
| C2 | C1 | C4 | C6 | 1.1° | 0.0° |
| C2 | C1 | C4 | BR10 | 179.3° | 180.0° |
| C4 | C1 | C2 | C3 | 0.5° | 0.0° |
| C4 | C1 | C2 | BR12 | 178.8° | 180.0° |
| C1 | C4 | C6 | BR10 | 178.2° | 180.0° |
| C1 | C4 | C6 | N5 | 178.5° | 179.9° |
| C1 | C4 | C6 | C7 | 2.9° | 0.1° |
| BR11 | C1 | C2 | C3 | 178.0° | 180.0° |
| BR11 | C1 | C2 | BR12 | 3.7° | 0.0° |
| BR11 | C1 | C4 | C6 | 178.5° | 180.0° |
| BR11 | C1 | C4 | BR10 | 3.3° | 0.0° |
| C2 | C3 | C7 | BR13 | 176.8° | 180.0° |
| C2 | C3 | C7 | C6 | 3.4° | 0.1° |
| C2 | C3 | C7 | N8 | 179.9° | 179.8° |
| BR12 | C2 | C3 | C7 | 179.9° | 180.0° |
| BR12 | C2 | C3 | BR13 | 3.3° | 0.0° |
| C3 | C7 | C6 | C4 | 4.0° | 0.1° |
| C3 | C7 | C6 | N5 | 177.1° | 179.9° |
| C3 | C7 | C6 | N8 | 177.5° | 179.9° |
| C3 | C7 | N8 | C9 | 175.4° | 179.7° |
| C3 | C7 | N8 | C12 | 2.5° | 0.5° |
| BR13 | C3 | C7 | C6 | 179.8° | 180.0° |
| BR13 | C3 | C7 | N8 | 3.3° | 0.1° |
| C4 | C6 | N5 | C7 | 178.7° | 180.0° |
| C4 | C6 | N5 | C9 | 179.6° | 179.9° |
| C4 | C6 | C7 | N8 | 178.5° | 179.8° |
| BR10 | C4 | C6 | N5 | 0.2° | 0.1° |
| BR10 | C4 | C6 | C7 | 178.9° | 179.9° |
| N5 | C6 | C7 | N8 | 0.4° | 0.2° |
| C6 | N5 | C9 | N8 | 1.8° | 0.4° |
| C6 | N5 | C9 | N10 | 178.8° | 179.5° |
| C9 | N5 | C6 | C7 | 0.8° | 0.1° |
| N5 | C9 | N8 | C7 | 2.2° | 0.5° |
| N5 | C9 | N8 | N10 | 177.5° | 179.9° |
| N5 | C9 | N8 | C12 | 179.4° | 179.4° |
| N5 | C9 | N10 | C11 | 23.5° | 48.1° |
| N5 | C9 | N10 | C14 | 171.6° | 162.1° |
| C6 | C7 | N8 | C9 | 1.4° | 0.4° |
| C6 | C7 | N8 | C12 | 179.4° | 179.4° |
| C7 | N8 | C9 | C12 | 178.5° | 179.9° |
| C7 | N8 | C9 | N10 | 179.7° | 179.4° |
| C7 | N8 | C12 | C14 | 170.4° | 164.0° |
| C7 | N8 | C12 | H121 | 45.1° | 45.7° |
| C7 | N8 | C12 | H122 | 64.4° | 77.7° |
| N8 | C9 | N10 | C11 | 159.5° | 132.1° |
| N8 | C9 | N10 | C14 | 11.4° | 18.0° |
| C9 | N8 | C12 | C14 | 7.5° | 15.8° |
| C9 | N8 | C12 | H121 | 132.8° | 134.1° |
| C9 | N8 | C12 | H122 | 117.7° | 102.5° |
| C12 | N8 | C9 | N10 | 1.8° | 0.7° |
| N8 | C12 | C14 | N10 | 13.0° | 25.0° |
| N8 | C12 | C14 | H121 | 125.3° | 118.3° |
| N8 | C12 | C14 | H122 | 125.3° | 118.3° |
| N8 | C12 | H121 | H122 | 122.0° | 123.3° |
| N8 | C12 | C14 | H141 | 138.2° | 93.2° |
| N8 | C12 | C14 | H142 | 112.3° | 143.3° |
| C9 | N10 | C11 | C14 | 143.0° | 114.3° |
| C9 | N10 | C11 | H111 | 54.7° | 54.3° |
| C9 | N10 | C11 | H112 | 180.0° | 65.7° |
| C9 | N10 | C11 | H113 | 54.7° | 174.3° |
| C9 | N10 | C14 | C12 | 14.8° | 26.4° |
| C9 | N10 | C14 | H141 | 140.1° | 91.8° |
| C9 | N10 | C14 | H142 | 110.4° | 144.6° |
| N10 | C11 | H111 | H112 | 132.0° | 120.1° |
| N10 | C11 | H111 | H113 | 114.0° | 120.0° |
| N10 | C11 | H112 | H113 | 125.3° | 120.0° |
| C11 | N10 | C14 | C12 | 161.8° | 140.4° |
| C11 | N10 | C14 | H141 | 72.9° | 22.2° |
| C11 | N10 | C14 | H142 | 36.6° | 101.3° |
| C14 | N10 | C11 | H111 | 162.3° | 60.0° |
| C14 | N10 | C11 | H112 | 37.0° | 180.0° |
| C14 | N10 | C11 | H113 | 88.3° | 60.0° |
| N10 | C14 | C12 | H141 | 125.2° | 118.2° |
| N10 | C14 | C12 | H142 | 125.3° | 118.3° |
| N10 | C14 | C12 | H121 | 138.2° | 143.3° |
| N10 | C14 | C12 | H122 | 112.3° | 93.3° |
| N10 | C14 | H141 | H142 | 120.6° | 123.7° |
| H111 | C11 | H112 | H113 | 109.4° | 120.0° |
| C14 | C12 | H121 | H122 | 122.0° | 123.2° |
| C12 | C14 | H141 | H142 | 120.6° | 123.6° |
| H121 | C12 | C14 | H141 | 96.5° | 25.1° |
| H121 | C12 | C14 | H142 | 13.0° | 98.4° |
| H122 | C12 | C14 | H141 | 13.0° | 148.5° |
| H122 | C12 | C14 | H142 | 122.4° | 25.0° |
