KHA
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| O1 | C8 | doub | 1.22Å | 1.23Å | |
| C8 | N1 | sing | 1.35Å | 1.34Å | |
| C8 | C6 | sing | 1.48Å | 1.51Å | |
| N1 | C9 | sing | 1.46Å | 1.46Å | |
| N1 | H1 | sing | 0.97Å | 1.02Å | |
| C9 | C10 | sing | 1.53Å | 1.53Å | |
| C9 | H9C1 | sing | 1.09Å | 1.11Å | |
| C9 | H9C2 | sing | 1.09Å | 1.12Å | |
| C10 | O2 | sing | 1.43Å | 1.42Å | |
| C10 | H101 | sing | 1.09Å | 1.11Å | |
| C10 | H102 | sing | 1.09Å | 1.11Å | |
| O2 | H2 | sing | 0.97Å | 0.95Å | |
| C6 | C3 | doub | 1.40Å | 1.39Å | Aromatic |
| C6 | C2 | sing | 1.40Å | 1.40Å | Aromatic |
| C3 | C1 | sing | 1.38Å | 1.40Å | Aromatic |
| C3 | H3 | sing | 1.08Å | 1.10Å | |
| C1 | C4 | doub | 1.38Å | 1.40Å | Aromatic |
| C1 | HB | sing | 1.08Å | 1.10Å | |
| C2 | C5 | doub | 1.38Å | 1.40Å | Aromatic |
| C2 | HA | sing | 1.08Å | 1.10Å | |
| C5 | C4 | sing | 1.38Å | 1.40Å | Aromatic |
| C5 | H5 | sing | 1.08Å | 1.10Å | |
| C4 | C7 | sing | 1.51Å | 1.52Å | |
| C7 | N2 | sing | 1.47Å | 1.49Å | |
| C7 | H7C1 | sing | 1.09Å | 1.12Å | |
| C7 | H7C2 | sing | 1.09Å | 1.11Å | |
| N2 | C11 | sing | 1.47Å | 1.46Å | |
| N2 | C16 | sing | 1.47Å | 1.49Å | |
| N2 | C15 | sing | 1.47Å | 1.48Å | |
| C11 | H111 | sing | 1.09Å | 1.12Å | |
| C11 | H112 | sing | 1.09Å | 1.11Å | |
| C11 | H113 | sing | 1.09Å | 1.11Å | |
| C16 | C12 | sing | 1.53Å | 1.53Å | |
| C16 | H161 | sing | 1.09Å | 1.12Å | |
| C16 | H162 | sing | 1.09Å | 1.12Å | |
| C15 | C13 | sing | 1.53Å | 1.53Å | |
| C15 | H151 | sing | 1.09Å | 1.12Å | |
| C15 | H152 | sing | 1.09Å | 1.12Å | |
| C13 | C14 | sing | 1.53Å | 1.52Å | |
| C13 | H131 | sing | 1.09Å | 1.11Å | |
| C13 | H132 | sing | 1.09Å | 1.11Å | |
| C14 | C12 | sing | 1.53Å | 1.53Å | |
| C14 | H141 | sing | 1.09Å | 1.11Å | |
| C14 | H142 | sing | 1.09Å | 1.12Å | |
| C12 | H121 | sing | 1.09Å | 1.12Å | |
| C12 | H122 | sing | 1.09Å | 1.11Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| O1 | C8 | N1 | 121.7° | 120.0° |
| O1 | C8 | C6 | 120.0° | 120.0° |
| N1 | C8 | C6 | 118.3° | 120.0° |
| C8 | N1 | C9 | 125.7° | 120.0° |
| C8 | N1 | H1 | 117.1° | 120.0° |
| C8 | C6 | C3 | 119.8° | 120.2° |
| C8 | C6 | C2 | 120.4° | 120.1° |
| C9 | N1 | H1 | 117.2° | 120.0° |
| N1 | C9 | C10 | 108.1° | 109.5° |
| N1 | C9 | H9C1 | 112.7° | 109.5° |
| N1 | C9 | H9C2 | 112.7° | 109.5° |
| C10 | C9 | H9C1 | 112.7° | 109.5° |
| C10 | C9 | H9C2 | 112.7° | 109.5° |
| C9 | C10 | O2 | 110.1° | 109.5° |
| C9 | C10 | H101 | 112.0° | 109.5° |
| C9 | C10 | H102 | 112.0° | 109.5° |
| H9C1 | C9 | H9C2 | 97.7° | 109.5° |
| O2 | C10 | H101 | 111.9° | 109.5° |
| O2 | C10 | H102 | 112.0° | 109.5° |
| C10 | O2 | H2 | 110.1° | 106.8° |
| H101 | C10 | H102 | 98.5° | 109.4° |
| C3 | C6 | C2 | 119.7° | 119.7° |
| C6 | C3 | C1 | 119.8° | 119.9° |
| C6 | C3 | H3 | 120.1° | 120.1° |
| C6 | C2 | C5 | 120.5° | 119.8° |
| C6 | C2 | HA | 119.8° | 120.1° |
| C1 | C3 | H3 | 120.1° | 120.1° |
| C3 | C1 | C4 | 120.4° | 120.1° |
| C3 | C1 | HB | 119.8° | 119.9° |
| C4 | C1 | HB | 119.8° | 120.0° |
| C1 | C4 | C5 | 120.0° | 120.3° |
| C1 | C4 | C7 | 119.9° | 119.9° |
| C5 | C2 | HA | 119.8° | 120.1° |
| C2 | C5 | C4 | 119.6° | 120.2° |
| C2 | C5 | H5 | 120.2° | 119.9° |
| C4 | C5 | H5 | 120.2° | 119.9° |
| C5 | C4 | C7 | 120.2° | 119.9° |
| C4 | C7 | N2 | 110.4° | 109.4° |
| C4 | C7 | H7C1 | 111.9° | 109.5° |
| C4 | C7 | H7C2 | 111.9° | 109.5° |
| N2 | C7 | H7C1 | 111.9° | 109.5° |
| N2 | C7 | H7C2 | 111.9° | 109.5° |
| C7 | N2 | C11 | 108.7° | 109.4° |
| C7 | N2 | C16 | 113.3° | 109.4° |
| C7 | N2 | C15 | 110.7° | 109.4° |
| H7C1 | C7 | H7C2 | 98.5° | 109.5° |
| C11 | N2 | C16 | 103.7° | 109.4° |
| C11 | N2 | C15 | 107.2° | 109.4° |
| N2 | C11 | H111 | 108.7° | 109.5° |
| N2 | C11 | H112 | 112.5° | 109.5° |
| N2 | C11 | H113 | 112.5° | 109.5° |
| C16 | N2 | C15 | 112.8° | 109.8° |
| N2 | C16 | C12 | 116.2° | 109.6° |
| N2 | C16 | H161 | 109.8° | 109.4° |
| N2 | C16 | H162 | 109.7° | 109.4° |
| N2 | C15 | C13 | 112.8° | 109.7° |
| N2 | C15 | H151 | 111.0° | 109.4° |
| N2 | C15 | H152 | 111.0° | 109.4° |
| H111 | C11 | H112 | 112.5° | 109.5° |
| H111 | C11 | H113 | 112.5° | 109.4° |
| H112 | C11 | H113 | 98.0° | 109.5° |
| C12 | C16 | H161 | 109.8° | 109.5° |
| C12 | C16 | H162 | 109.8° | 109.4° |
| C16 | C12 | C14 | 112.9° | 109.3° |
| C16 | C12 | H121 | 110.9° | 109.5° |
| C16 | C12 | H122 | 111.0° | 109.6° |
| H161 | C16 | H162 | 100.4° | 109.5° |
| C13 | C15 | H151 | 111.0° | 109.5° |
| C13 | C15 | H152 | 111.0° | 109.4° |
| C15 | C13 | C14 | 108.9° | 109.3° |
| C15 | C13 | H131 | 112.4° | 109.5° |
| C15 | C13 | H132 | 112.4° | 109.5° |
| H151 | C15 | H152 | 99.4° | 109.4° |
| C14 | C13 | H131 | 112.4° | 109.5° |
| C14 | C13 | H132 | 112.4° | 109.5° |
| C13 | C14 | C12 | 110.5° | 109.0° |
| C13 | C14 | H141 | 111.8° | 109.5° |
| C13 | C14 | H142 | 111.8° | 109.5° |
| H131 | C13 | H132 | 98.0° | 109.5° |
| C12 | C14 | H141 | 111.9° | 109.5° |
| C12 | C14 | H142 | 111.8° | 109.6° |
| C14 | C12 | H121 | 111.0° | 109.5° |
| C14 | C12 | H122 | 110.9° | 109.5° |
| H141 | C14 | H142 | 98.5° | 109.7° |
| H121 | C12 | H122 | 99.3° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| O1 | C8 | N1 | C6 | 179.2° | 179.9° |
| O1 | C8 | N1 | C9 | 0.7° | 0.1° |
| O1 | C8 | N1 | H1 | 179.3° | 179.9° |
| O1 | C8 | C6 | C3 | 31.3° | 0.1° |
| O1 | C8 | C6 | C2 | 149.1° | 180.0° |
| C8 | N1 | C9 | H1 | 180.0° | 180.0° |
| C8 | N1 | C9 | C10 | 169.4° | 180.0° |
| C8 | N1 | C9 | H9C1 | 44.2° | 60.0° |
| C8 | N1 | C9 | H9C2 | 65.3° | 60.0° |
| N1 | C8 | C6 | C3 | 148.0° | 180.0° |
| N1 | C8 | C6 | C2 | 31.7° | 0.1° |
| C6 | C8 | N1 | C9 | 179.9° | 180.0° |
| C6 | C8 | N1 | H1 | 0.1° | 0.0° |
| C8 | C6 | C3 | C2 | 179.7° | 179.9° |
| C8 | C6 | C3 | C1 | 179.7° | 180.0° |
| C8 | C6 | C3 | H3 | 0.3° | 0.1° |
| C8 | C6 | C2 | C5 | 179.7° | 179.8° |
| C8 | C6 | C2 | HA | 0.3° | 0.0° |
| N1 | C9 | C10 | H9C1 | 125.3° | 120.0° |
| N1 | C9 | C10 | H9C2 | 125.3° | 120.0° |
| N1 | C9 | H9C1 | H9C2 | 118.6° | 120.0° |
| N1 | C9 | C10 | O2 | 66.3° | 65.0° |
| N1 | C9 | C10 | H101 | 168.5° | 175.0° |
| N1 | C9 | C10 | H102 | 59.0° | 55.0° |
| H1 | N1 | C9 | C10 | 10.6° | 0.0° |
| H1 | N1 | C9 | H9C1 | 135.9° | 120.0° |
| H1 | N1 | C9 | H9C2 | 114.7° | 120.0° |
| C10 | C9 | H9C1 | H9C2 | 118.7° | 120.0° |
| C9 | C10 | O2 | H101 | 125.3° | 120.0° |
| C9 | C10 | O2 | H102 | 125.3° | 120.0° |
| C9 | C10 | H101 | H102 | 117.9° | 120.0° |
| C9 | C10 | O2 | H2 | 180.0° | 179.9° |
| H9C1 | C9 | C10 | O2 | 59.0° | 55.0° |
| H9C1 | C9 | C10 | H101 | 66.3° | 65.0° |
| H9C1 | C9 | C10 | H102 | 175.8° | 175.1° |
| H9C2 | C9 | C10 | O2 | 168.4° | 175.0° |
| H9C2 | C9 | C10 | H101 | 43.2° | 55.0° |
| H9C2 | C9 | C10 | H102 | 66.3° | 65.0° |
| O2 | C10 | H101 | H102 | 117.9° | 120.0° |
| H101 | C10 | O2 | H2 | 54.7° | 60.0° |
| H102 | C10 | O2 | H2 | 54.7° | 60.0° |
| C6 | C3 | C1 | H3 | 180.0° | 180.0° |
| C6 | C3 | C1 | C4 | 0.1° | 0.1° |
| C6 | C3 | C1 | HB | 179.9° | 180.0° |
| C3 | C6 | C2 | C5 | 0.1° | 0.3° |
| C3 | C6 | C2 | HA | 179.9° | 180.0° |
| C2 | C6 | C3 | C1 | 0.1° | 0.0° |
| C2 | C6 | C3 | H3 | 180.0° | 180.0° |
| C6 | C2 | C5 | HA | 180.0° | 179.7° |
| C6 | C2 | C5 | C4 | 0.1° | 0.6° |
| C6 | C2 | C5 | H5 | 179.9° | 180.0° |
| C3 | C1 | C4 | HB | 180.0° | 179.9° |
| C3 | C1 | C4 | C5 | 0.2° | 0.3° |
| C3 | C1 | C4 | C7 | 179.5° | 180.0° |
| H3 | C3 | C1 | C4 | 179.9° | 180.0° |
| H3 | C3 | C1 | HB | 0.1° | 0.1° |
| C1 | C4 | C5 | C2 | 0.1° | 0.6° |
| C1 | C4 | C5 | C7 | 179.6° | 179.6° |
| C1 | C4 | C5 | H5 | 179.9° | 180.0° |
| C1 | C4 | C7 | N2 | 73.9° | 90.0° |
| C1 | C4 | C7 | H7C1 | 160.8° | 29.9° |
| C1 | C4 | C7 | H7C2 | 51.4° | 150.0° |
| HB | C1 | C4 | C5 | 179.8° | 179.8° |
| HB | C1 | C4 | C7 | 0.5° | 0.1° |
| C2 | C5 | C4 | H5 | 180.0° | 179.5° |
| C2 | C5 | C4 | C7 | 179.5° | 179.8° |
| HA | C2 | C5 | C4 | 179.9° | 179.7° |
| HA | C2 | C5 | H5 | 0.1° | 0.2° |
| C5 | C4 | C7 | N2 | 105.7° | 90.3° |
| C5 | C4 | C7 | H7C1 | 19.6° | 149.7° |
| C5 | C4 | C7 | H7C2 | 129.0° | 29.6° |
| H5 | C5 | C4 | C7 | 0.5° | 0.3° |
| C4 | C7 | N2 | H7C1 | 125.3° | 119.9° |
| C4 | C7 | N2 | H7C2 | 125.3° | 120.0° |
| C4 | C7 | H7C1 | H7C2 | 117.8° | 120.1° |
| C4 | C7 | N2 | C11 | 36.4° | 60.0° |
| C4 | C7 | N2 | C16 | 78.3° | 179.8° |
| C4 | C7 | N2 | C15 | 153.9° | 59.8° |
| N2 | C7 | H7C1 | H7C2 | 117.8° | 120.0° |
| C7 | N2 | C11 | C16 | 120.8° | 119.8° |
| C7 | N2 | C11 | C15 | 119.7° | 119.8° |
| C7 | N2 | C16 | C15 | 126.7° | 120.1° |
| C7 | N2 | C11 | H111 | 180.0° | 59.9° |
| C7 | N2 | C11 | H112 | 54.8° | 60.1° |
| C7 | N2 | C11 | H113 | 54.7° | 179.8° |
| C7 | N2 | C16 | C12 | 83.2° | 176.8° |
| C7 | N2 | C16 | H161 | 151.5° | 63.1° |
| C7 | N2 | C16 | H162 | 42.0° | 56.8° |
| C7 | N2 | C15 | C13 | 75.8° | 176.8° |
| C7 | N2 | C15 | H151 | 49.4° | 56.7° |
| C7 | N2 | C15 | H152 | 158.9° | 63.2° |
| H7C1 | C7 | N2 | C11 | 161.7° | 60.0° |
| H7C1 | C7 | N2 | C16 | 47.0° | 59.9° |
| H7C1 | C7 | N2 | C15 | 80.8° | 179.8° |
| H7C2 | C7 | N2 | C11 | 88.9° | 180.0° |
| H7C2 | C7 | N2 | C16 | 156.4° | 60.1° |
| H7C2 | C7 | N2 | C15 | 28.6° | 60.2° |
| C11 | N2 | C16 | C15 | 115.6° | 120.1° |
| N2 | C11 | H111 | H112 | 125.3° | 120.0° |
| N2 | C11 | H111 | H113 | 125.2° | 120.0° |
| N2 | C11 | H112 | H113 | 118.4° | 120.0° |
| C11 | N2 | C16 | C12 | 159.1° | 56.9° |
| C11 | N2 | C16 | H161 | 33.8° | 177.0° |
| C11 | N2 | C16 | H162 | 75.6° | 63.1° |
| C11 | N2 | C15 | C13 | 165.7° | 57.0° |
| C11 | N2 | C15 | H151 | 69.0° | 63.1° |
| C11 | N2 | C15 | H152 | 40.5° | 177.0° |
| C16 | N2 | C11 | H111 | 59.2° | 60.0° |
| C16 | N2 | C11 | H112 | 175.6° | 180.0° |
| C16 | N2 | C11 | H113 | 66.1° | 60.0° |
| N2 | C16 | C12 | H161 | 125.3° | 120.0° |
| N2 | C16 | C12 | H162 | 125.2° | 120.0° |
| N2 | C16 | H161 | H162 | 115.5° | 119.9° |
| C16 | N2 | C15 | C13 | 52.2° | 63.1° |
| C16 | N2 | C15 | H151 | 177.5° | 176.8° |
| C16 | N2 | C15 | H152 | 73.0° | 56.9° |
| N2 | C16 | C12 | C14 | 43.1° | 60.0° |
| N2 | C16 | C12 | H121 | 168.4° | 179.9° |
| N2 | C16 | C12 | H122 | 82.2° | 60.0° |
| C15 | N2 | C11 | H111 | 60.3° | 179.7° |
| C15 | N2 | C11 | H112 | 64.9° | 59.7° |
| C15 | N2 | C11 | H113 | 174.4° | 60.4° |
| C15 | N2 | C16 | C12 | 43.5° | 63.1° |
| C15 | N2 | C16 | H161 | 81.8° | 56.9° |
| C15 | N2 | C16 | H162 | 168.7° | 176.9° |
| N2 | C15 | C13 | H151 | 125.3° | 120.1° |
| N2 | C15 | C13 | H152 | 125.2° | 120.1° |
| N2 | C15 | H151 | H152 | 116.8° | 119.9° |
| N2 | C15 | C13 | C14 | 60.4° | 60.0° |
| N2 | C15 | C13 | H131 | 64.8° | 179.9° |
| N2 | C15 | C13 | H132 | 174.4° | 60.0° |
| H111 | C11 | H112 | H113 | 118.4° | 120.0° |
| C12 | C16 | H161 | H162 | 115.6° | 119.9° |
| C16 | C12 | C14 | C13 | 50.4° | 56.9° |
| C16 | C12 | C14 | H121 | 125.3° | 119.9° |
| C16 | C12 | C14 | H122 | 125.3° | 120.0° |
| C16 | C12 | C14 | H141 | 74.9° | 62.9° |
| C16 | C12 | C14 | H142 | 175.7° | 176.8° |
| C16 | C12 | H121 | H122 | 116.8° | 120.2° |
| H161 | C16 | C12 | C14 | 82.2° | 60.0° |
| H161 | C16 | C12 | H121 | 43.1° | 59.9° |
| H161 | C16 | C12 | H122 | 152.6° | 180.0° |
| H162 | C16 | C12 | C14 | 168.3° | 180.0° |
| H162 | C16 | C12 | H121 | 66.4° | 60.1° |
| H162 | C16 | C12 | H122 | 43.1° | 60.0° |
| C13 | C15 | H151 | H152 | 116.9° | 119.9° |
| C15 | C13 | C14 | H131 | 125.3° | 120.0° |
| C15 | C13 | C14 | H132 | 125.3° | 120.0° |
| C15 | C13 | H131 | H132 | 118.4° | 120.1° |
| C15 | C13 | C14 | C12 | 58.5° | 56.9° |
| C15 | C13 | C14 | H141 | 66.8° | 62.9° |
| C15 | C13 | C14 | H142 | 176.3° | 176.8° |
| H151 | C15 | C13 | C14 | 174.3° | 180.0° |
| H151 | C15 | C13 | H131 | 60.4° | 60.0° |
| H151 | C15 | C13 | H132 | 49.1° | 60.1° |
| H152 | C15 | C13 | C14 | 64.8° | 60.1° |
| H152 | C15 | C13 | H131 | 169.9° | 59.9° |
| H152 | C15 | C13 | H132 | 60.4° | 180.0° |
| C14 | C13 | H131 | H132 | 118.3° | 120.0° |
| C13 | C14 | C12 | H141 | 125.3° | 119.8° |
| C13 | C14 | C12 | H142 | 125.2° | 119.9° |
| C13 | C14 | H141 | H142 | 117.7° | 120.2° |
| C13 | C14 | C12 | H121 | 175.7° | 176.9° |
| C13 | C14 | C12 | H122 | 74.9° | 63.1° |
| H131 | C13 | C14 | C12 | 66.8° | 176.9° |
| H131 | C13 | C14 | H141 | 167.9° | 57.0° |
| H131 | C13 | C14 | H142 | 58.5° | 63.2° |
| H132 | C13 | C14 | C12 | 176.3° | 63.1° |
| H132 | C13 | C14 | H141 | 58.4° | 177.1° |
| H132 | C13 | C14 | H142 | 51.0° | 56.8° |
| C12 | C14 | H141 | H142 | 117.7° | 120.3° |
| C14 | C12 | H121 | H122 | 116.8° | 120.0° |
| H141 | C14 | C12 | H121 | 50.4° | 57.1° |
| H141 | C14 | C12 | H122 | 159.8° | 177.1° |
| H142 | C14 | C12 | H121 | 59.1° | 63.3° |
| H142 | C14 | C12 | H122 | 50.4° | 56.8° |
