JA6
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C17 | C16 | sing | 1.51Å | 1.55Å | |
| O19 | C16 | doub | 1.21Å | 1.17Å | |
| C16 | N15 | sing | 1.35Å | 1.49Å | |
| N15 | C8 | sing | 1.47Å | 1.47Å | |
| N15 | C22 | sing | 1.46Å | 1.48Å | |
| C23 | C22 | sing | 1.53Å | 1.54Å | |
| C23 | C24 | sing | 1.53Å | 1.52Å | |
| C8 | C9 | sing | 1.51Å | 1.54Å | |
| C8 | C7 | sing | 1.51Å | 1.53Å | |
| C22 | C24 | sing | 1.53Å | 1.54Å | |
| C10 | C9 | doub | 1.38Å | 1.53Å | Aromatic |
| C10 | C11 | sing | 1.38Å | 1.54Å | Aromatic |
| C9 | C14 | sing | 1.38Å | 1.53Å | Aromatic |
| C11 | C12 | doub | 1.38Å | 1.54Å | Aromatic |
| O20 | C7 | doub | 1.21Å | 1.18Å | |
| C7 | N6 | sing | 1.35Å | 1.47Å | |
| C14 | C13 | doub | 1.38Å | 1.53Å | Aromatic |
| C12 | C13 | sing | 1.38Å | 1.53Å | Aromatic |
| C12 | F21 | sing | 1.35Å | 1.37Å | |
| N6 | C5 | sing | 1.47Å | 1.46Å | |
| C5 | C1 | sing | 1.54Å | 1.37Å | |
| C5 | C4 | sing | 1.55Å | 1.67Å | |
| C1 | C2 | sing | 1.54Å | 1.60Å | |
| C4 | C3 | sing | 1.55Å | 1.37Å | |
| C2 | C3 | sing | 1.54Å | 1.60Å | |
| C10 | H101 | sing | 1.08Å | 1.08Å | |
| C13 | H131 | sing | 1.08Å | 1.08Å | |
| C17 | H171 | sing | 1.09Å | 1.10Å | |
| C17 | H1 | sing | 1.09Å | 1.10Å | |
| C17 | H172 | sing | 1.09Å | 1.10Å | |
| C22 | H221 | sing | 1.09Å | 1.10Å | |
| C24 | H242 | sing | 1.09Å | 1.10Å | |
| C24 | H241 | sing | 1.09Å | 1.10Å | |
| C1 | H012 | sing | 1.09Å | 1.10Å | |
| C1 | H011 | sing | 1.09Å | 1.10Å | |
| C2 | H021 | sing | 1.09Å | 1.10Å | |
| C2 | H022 | sing | 1.09Å | 1.10Å | |
| C3 | H032 | sing | 1.09Å | 1.10Å | |
| C3 | H031 | sing | 1.09Å | 1.10Å | |
| C4 | H042 | sing | 1.09Å | 1.10Å | |
| C4 | H041 | sing | 1.09Å | 1.10Å | |
| C5 | H051 | sing | 1.09Å | 1.10Å | |
| C8 | H081 | sing | 1.09Å | 1.10Å | |
| C11 | H111 | sing | 1.08Å | 1.08Å | |
| C14 | H141 | sing | 1.08Å | 1.08Å | |
| C23 | H232 | sing | 1.09Å | 1.10Å | |
| C23 | H231 | sing | 1.09Å | 1.10Å | |
| N6 | H061 | sing | 0.97Å | 1.00Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C17 | C16 | O19 | 115.2° | 120.0° |
| C17 | C16 | N15 | 122.1° | 120.0° |
| C16 | C17 | H171 | 109.5° | 109.5° |
| C16 | C17 | H1 | 109.5° | 109.5° |
| C16 | C17 | H172 | 109.4° | 109.5° |
| O19 | C16 | N15 | 122.7° | 120.0° |
| C16 | N15 | C8 | 121.7° | 120.0° |
| C16 | N15 | C22 | 119.3° | 120.1° |
| C8 | N15 | C22 | 119.0° | 120.0° |
| N15 | C8 | C9 | 113.7° | 109.5° |
| N15 | C8 | C7 | 109.2° | 109.5° |
| N15 | C8 | H081 | 110.5° | 109.4° |
| N15 | C22 | C23 | 119.1° | 117.5° |
| N15 | C22 | C24 | 115.3° | 117.5° |
| N15 | C22 | H221 | 117.5° | 115.5° |
| C22 | C23 | C24 | 60.3° | 60.0° |
| C23 | C22 | C24 | 59.2° | 60.0° |
| C23 | C22 | H221 | 116.3° | 117.5° |
| C22 | C23 | H232 | 120.0° | 117.5° |
| C22 | C23 | H231 | 120.0° | 117.5° |
| C23 | C24 | C22 | 60.5° | 60.0° |
| C23 | C24 | H242 | 119.9° | 117.5° |
| C23 | C24 | H241 | 119.9° | 117.5° |
| C24 | C23 | H232 | 120.0° | 117.5° |
| C24 | C23 | H231 | 119.9° | 117.5° |
| C9 | C8 | C7 | 104.2° | 109.5° |
| C8 | C9 | C10 | 123.3° | 120.0° |
| C8 | C9 | C14 | 117.4° | 120.0° |
| C9 | C8 | H081 | 109.5° | 109.5° |
| C8 | C7 | O20 | 120.4° | 120.0° |
| C8 | C7 | N6 | 119.1° | 119.9° |
| C7 | C8 | H081 | 109.5° | 109.5° |
| C24 | C22 | H221 | 116.4° | 117.5° |
| C22 | C24 | H242 | 119.9° | 117.5° |
| C22 | C24 | H241 | 119.9° | 117.5° |
| C9 | C10 | C11 | 119.4° | 120.0° |
| C10 | C9 | C14 | 119.3° | 120.0° |
| C9 | C10 | H101 | 120.3° | 120.0° |
| C10 | C11 | C12 | 120.9° | 120.0° |
| C11 | C10 | H101 | 120.3° | 120.0° |
| C10 | C11 | H111 | 119.6° | 120.0° |
| C9 | C14 | C13 | 121.4° | 120.0° |
| C9 | C14 | H141 | 119.3° | 119.9° |
| C11 | C12 | C13 | 119.3° | 120.0° |
| C11 | C12 | F21 | 121.3° | 120.0° |
| C12 | C11 | H111 | 119.6° | 120.0° |
| O20 | C7 | N6 | 120.4° | 120.0° |
| C7 | N6 | C5 | 119.9° | 119.9° |
| C7 | N6 | H061 | 120.1° | 120.0° |
| C14 | C13 | C12 | 119.7° | 119.9° |
| C14 | C13 | H131 | 120.2° | 120.0° |
| C13 | C14 | H141 | 119.3° | 120.0° |
| C13 | C12 | F21 | 119.4° | 120.0° |
| C12 | C13 | H131 | 120.1° | 120.0° |
| N6 | C5 | C1 | 108.8° | 110.5° |
| N6 | C5 | C4 | 110.8° | 110.5° |
| N6 | C5 | H051 | 111.2° | 110.5° |
| C5 | N6 | H061 | 120.0° | 120.0° |
| C1 | C5 | C4 | 104.7° | 104.2° |
| C5 | C1 | C2 | 104.3° | 106.6° |
| C5 | C1 | H012 | 110.7° | 110.0° |
| C5 | C1 | H011 | 110.7° | 110.0° |
| C1 | C5 | H051 | 112.7° | 110.5° |
| C5 | C4 | C3 | 103.6° | 102.8° |
| C5 | C4 | H042 | 110.9° | 110.8° |
| C5 | C4 | H041 | 110.9° | 110.9° |
| C4 | C5 | H051 | 108.4° | 110.5° |
| C1 | C2 | C3 | 105.2° | 106.6° |
| C2 | C1 | H012 | 110.7° | 110.1° |
| C2 | C1 | H011 | 110.8° | 110.1° |
| C1 | C2 | H021 | 110.5° | 110.1° |
| C1 | C2 | H022 | 110.5° | 110.0° |
| C4 | C3 | C2 | 104.8° | 104.2° |
| C4 | C3 | H032 | 110.6° | 110.5° |
| C4 | C3 | H031 | 110.6° | 110.6° |
| C3 | C4 | H042 | 110.9° | 110.8° |
| C3 | C4 | H041 | 110.9° | 110.8° |
| C3 | C2 | H021 | 110.5° | 110.0° |
| C3 | C2 | H022 | 110.5° | 110.0° |
| C2 | C3 | H032 | 110.6° | 110.5° |
| C2 | C3 | H031 | 110.6° | 110.5° |
| H171 | C17 | H1 | 109.5° | 109.4° |
| H171 | C17 | H172 | 109.4° | 109.5° |
| H1 | C17 | H172 | 109.5° | 109.5° |
| H242 | C24 | H241 | 109.5° | 115.6° |
| H012 | C1 | H011 | 109.5° | 110.0° |
| H021 | C2 | H022 | 109.5° | 110.0° |
| H032 | C3 | H031 | 109.5° | 110.4° |
| H042 | C4 | H041 | 109.5° | 110.6° |
| H232 | C23 | H231 | 109.5° | 115.6° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C17 | C16 | O19 | N15 | 179.6° | 180.0° |
| C17 | C16 | N15 | C8 | 1.5° | 3.3° |
| C17 | C16 | N15 | C22 | 178.8° | 176.7° |
| C16 | C17 | H171 | H1 | 120.0° | 120.0° |
| C16 | C17 | H171 | H172 | 120.0° | 120.0° |
| C16 | C17 | H1 | H172 | 120.0° | 120.0° |
| O19 | C16 | N15 | C8 | 178.9° | 176.7° |
| O19 | C16 | N15 | C22 | 0.8° | 3.3° |
| O19 | C16 | C17 | H171 | 0.0° | 174.0° |
| O19 | C16 | C17 | H1 | 120.0° | 66.0° |
| O19 | C16 | C17 | H172 | 120.0° | 54.0° |
| C16 | N15 | C8 | C22 | 179.7° | 180.0° |
| C16 | N15 | C22 | C23 | 35.1° | 42.9° |
| C16 | N15 | C8 | C9 | 107.6° | 62.1° |
| C16 | N15 | C8 | C7 | 136.5° | 177.9° |
| C16 | N15 | C22 | C24 | 102.5° | 111.6° |
| N15 | C16 | C17 | H171 | 179.7° | 6.0° |
| N15 | C16 | C17 | H1 | 59.6° | 114.0° |
| N15 | C16 | C17 | H172 | 60.4° | 126.0° |
| C16 | N15 | C22 | H221 | 114.3° | 102.8° |
| C16 | N15 | C8 | H081 | 16.0° | 57.9° |
| C8 | N15 | C22 | C23 | 145.2° | 137.1° |
| N15 | C8 | C9 | C7 | 118.9° | 120.0° |
| N15 | C8 | C9 | H081 | 124.1° | 119.9° |
| N15 | C8 | C7 | H081 | 121.1° | 119.9° |
| C8 | N15 | C22 | C24 | 77.8° | 68.4° |
| N15 | C8 | C9 | C10 | 5.1° | 143.9° |
| N15 | C8 | C9 | C14 | 173.2° | 36.1° |
| N15 | C8 | C7 | O20 | 89.1° | 20.0° |
| N15 | C8 | C7 | N6 | 89.1° | 160.0° |
| C8 | N15 | C22 | H221 | 65.4° | 77.2° |
| N15 | C22 | C23 | C24 | 103.8° | 107.5° |
| N15 | C22 | C23 | H221 | 149.8° | 145.0° |
| C22 | N15 | C8 | C9 | 72.1° | 117.9° |
| C22 | N15 | C8 | C7 | 43.8° | 2.1° |
| N15 | C22 | C24 | H221 | 143.7° | 145.0° |
| N15 | C22 | C24 | H242 | 0.5° | 145.0° |
| N15 | C22 | C24 | H241 | 140.3° | 0.0° |
| C22 | N15 | C8 | H081 | 164.4° | 122.1° |
| N15 | C22 | C23 | H232 | 5.7° | 0.0° |
| N15 | C22 | C23 | H231 | 146.6° | 145.0° |
| C22 | C23 | C24 | H232 | 109.6° | 107.4° |
| C22 | C23 | C24 | H231 | 109.6° | 107.5° |
| C23 | C22 | C24 | H221 | 106.3° | 107.5° |
| C22 | C23 | C24 | H242 | 109.6° | 107.5° |
| C22 | C23 | C24 | H241 | 109.6° | 107.5° |
| C22 | C23 | H232 | H231 | 144.6° | 145.7° |
| C23 | C24 | H242 | H241 | 144.5° | 145.7° |
| C24 | C23 | H232 | H231 | 144.6° | 145.7° |
| C9 | C8 | C7 | H081 | 117.0° | 120.1° |
| C8 | C9 | C10 | C14 | 178.2° | 180.0° |
| C8 | C9 | C10 | C11 | 179.0° | 180.0° |
| C9 | C8 | C7 | O20 | 149.0° | 100.0° |
| C9 | C8 | C7 | N6 | 32.8° | 80.0° |
| C8 | C9 | C14 | C13 | 179.2° | 180.0° |
| C8 | C9 | C10 | H101 | 1.0° | 0.2° |
| C8 | C9 | C14 | H141 | 0.8° | 0.1° |
| C7 | C8 | C9 | C10 | 123.9° | 96.1° |
| C7 | C8 | C9 | C14 | 54.3° | 83.9° |
| C8 | C7 | O20 | N6 | 178.2° | 180.0° |
| C8 | C7 | N6 | C5 | 180.0° | 180.0° |
| C8 | C7 | N6 | H061 | 0.1° | 0.0° |
| C22 | C24 | H242 | H241 | 144.4° | 145.7° |
| C9 | C10 | C11 | H101 | 180.0° | 179.7° |
| C9 | C10 | C11 | C12 | 0.3° | 0.0° |
| C10 | C9 | C14 | C13 | 0.9° | 0.0° |
| C10 | C9 | C8 | H081 | 119.0° | 23.9° |
| C9 | C10 | C11 | H111 | 179.7° | 180.0° |
| C10 | C9 | C14 | H141 | 179.1° | 179.9° |
| C11 | C10 | C9 | C14 | 0.8° | 0.0° |
| C10 | C11 | C12 | H111 | 180.0° | 180.0° |
| C10 | C11 | C12 | C13 | 0.1° | 0.0° |
| C10 | C11 | C12 | F21 | 179.9° | 179.9° |
| C9 | C14 | C13 | H141 | 180.0° | 179.9° |
| C9 | C14 | C13 | C12 | 0.5° | 0.0° |
| C14 | C9 | C10 | H101 | 179.2° | 179.8° |
| C9 | C14 | C13 | H131 | 179.5° | 180.0° |
| C14 | C9 | C8 | H081 | 62.8° | 156.1° |
| C11 | C12 | C13 | C14 | 0.0° | 0.0° |
| C11 | C12 | C13 | F21 | 179.8° | 180.0° |
| C12 | C11 | C10 | H101 | 179.7° | 179.7° |
| C11 | C12 | C13 | H131 | 180.0° | 180.0° |
| O20 | C7 | N6 | C5 | 1.8° | 0.0° |
| O20 | C7 | C8 | H081 | 32.0° | 140.0° |
| O20 | C7 | N6 | H061 | 178.1° | 180.0° |
| C7 | N6 | C5 | H061 | 180.0° | 180.0° |
| C7 | N6 | C5 | C1 | 84.1° | 155.0° |
| C7 | N6 | C5 | C4 | 161.3° | 90.2° |
| C7 | N6 | C5 | H051 | 40.6° | 32.4° |
| N6 | C7 | C8 | H081 | 149.8° | 40.0° |
| C14 | C13 | C12 | H131 | 180.0° | 180.0° |
| C14 | C13 | C12 | F21 | 179.8° | 179.9° |
| C13 | C12 | C11 | H111 | 179.9° | 180.0° |
| C12 | C13 | C14 | H141 | 179.5° | 179.9° |
| F21 | C12 | C13 | H131 | 0.2° | 0.0° |
| F21 | C12 | C11 | H111 | 0.1° | 0.0° |
| N6 | C5 | C1 | C4 | 118.5° | 118.7° |
| N6 | C5 | C1 | H051 | 123.9° | 122.6° |
| N6 | C5 | C4 | H051 | 122.3° | 122.7° |
| N6 | C5 | C1 | C2 | 86.3° | 142.3° |
| N6 | C5 | C4 | C3 | 72.7° | 156.6° |
| N6 | C5 | C1 | H012 | 32.8° | 98.4° |
| N6 | C5 | C1 | H011 | 154.5° | 23.0° |
| N6 | C5 | C4 | H042 | 168.2° | 38.2° |
| N6 | C5 | C4 | H041 | 46.3° | 85.0° |
| C1 | C5 | C4 | H051 | 120.5° | 118.7° |
| C5 | C1 | C2 | H012 | 119.2° | 119.3° |
| C5 | C1 | C2 | H011 | 119.2° | 119.3° |
| C1 | C5 | C4 | C3 | 44.5° | 37.9° |
| C5 | C1 | C2 | C3 | 13.6° | 0.0° |
| C5 | C1 | H012 | H011 | 122.4° | 121.4° |
| C5 | C1 | C2 | H021 | 105.8° | 119.3° |
| C5 | C1 | C2 | H022 | 132.9° | 119.3° |
| C1 | C5 | C4 | H042 | 74.6° | 80.4° |
| C1 | C5 | C4 | H041 | 163.5° | 156.4° |
| C1 | C5 | N6 | H061 | 95.9° | 25.0° |
| C4 | C5 | C1 | C2 | 32.1° | 23.6° |
| C5 | C4 | C3 | H042 | 119.1° | 118.3° |
| C5 | C4 | C3 | H041 | 119.1° | 118.5° |
| C5 | C4 | C3 | C2 | 32.9° | 38.0° |
| C4 | C5 | C1 | H012 | 151.3° | 142.9° |
| C4 | C5 | C1 | H011 | 87.0° | 95.7° |
| C5 | C4 | C3 | H032 | 152.2° | 156.6° |
| C5 | C4 | C3 | H031 | 86.4° | 80.8° |
| C5 | C4 | H042 | H041 | 122.8° | 123.4° |
| C4 | C5 | N6 | H061 | 18.7° | 89.8° |
| C1 | C2 | C3 | C4 | 15.3° | 23.6° |
| C1 | C2 | C3 | H021 | 119.3° | 119.3° |
| C1 | C2 | C3 | H022 | 119.3° | 119.3° |
| C2 | C1 | H012 | H011 | 122.4° | 121.5° |
| C1 | C2 | H021 | H022 | 122.0° | 121.4° |
| C1 | C2 | C3 | H032 | 134.5° | 142.3° |
| C1 | C2 | C3 | H031 | 104.0° | 95.2° |
| C2 | C1 | C5 | H051 | 149.8° | 95.1° |
| C4 | C3 | C2 | H032 | 119.3° | 118.7° |
| C4 | C3 | C2 | H031 | 119.2° | 118.8° |
| C4 | C3 | C2 | H021 | 134.6° | 95.7° |
| C4 | C3 | C2 | H022 | 104.0° | 142.9° |
| C4 | C3 | H032 | H031 | 122.1° | 122.7° |
| C3 | C4 | H042 | H041 | 122.7° | 123.2° |
| C3 | C4 | C5 | H051 | 165.0° | 80.7° |
| C3 | C2 | C1 | H012 | 132.7° | 119.3° |
| C3 | C2 | C1 | H011 | 105.6° | 119.3° |
| C3 | C2 | H021 | H022 | 122.0° | 121.4° |
| C2 | C3 | H032 | H031 | 122.2° | 122.6° |
| C2 | C3 | C4 | H042 | 86.2° | 80.4° |
| C2 | C3 | C4 | H041 | 152.0° | 156.5° |
| H101 | C10 | C11 | H111 | 0.3° | 0.3° |
| H131 | C13 | C14 | H141 | 0.5° | 0.1° |
| H171 | C17 | H1 | H172 | 120.0° | 120.0° |
| H221 | C22 | C24 | H242 | 144.1° | 0.0° |
| H221 | C22 | C24 | H241 | 3.4° | 145.0° |
| H221 | C22 | C23 | H232 | 144.1° | 145.0° |
| H221 | C22 | C23 | H231 | 3.1° | 0.0° |
| H242 | C24 | C23 | H232 | 0.1° | 145.1° |
| H242 | C24 | C23 | H231 | 140.8° | 0.0° |
| H241 | C24 | C23 | H232 | 140.9° | 0.1° |
| H241 | C24 | C23 | H231 | 0.0° | 145.0° |
| H012 | C1 | C2 | H021 | 13.4° | 121.5° |
| H012 | C1 | C2 | H022 | 108.0° | 0.0° |
| H012 | C1 | C5 | H051 | 91.1° | 24.2° |
| H011 | C1 | C2 | H021 | 135.1° | 0.0° |
| H011 | C1 | C2 | H022 | 13.7° | 121.4° |
| H011 | C1 | C5 | H051 | 30.6° | 145.6° |
| H021 | C2 | C3 | H032 | 106.1° | 22.9° |
| H021 | C2 | C3 | H031 | 15.3° | 145.5° |
| H022 | C2 | C3 | H032 | 15.2° | 98.4° |
| H022 | C2 | C3 | H031 | 136.7° | 24.1° |
| H032 | C3 | C4 | H042 | 33.1° | 38.3° |
| H032 | C3 | C4 | H041 | 88.8° | 84.8° |
| H031 | C3 | C4 | H042 | 154.5° | 160.9° |
| H031 | C3 | C4 | H041 | 32.7° | 37.7° |
| H042 | C4 | C5 | H051 | 46.0° | 160.9° |
| H041 | C4 | C5 | H051 | 75.9° | 37.7° |
| H051 | C5 | N6 | H061 | 139.3° | 147.5° |
