AXX
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| O5 | C4 | doub | 1.21Å | 1.23Å | |
| C4 | N6 | sing | 1.35Å | 1.34Å | |
| C4 | C2 | sing | 1.51Å | 1.51Å | |
| C2 | C3 | sing | 1.53Å | 1.53Å | |
| C2 | C1 | sing | 1.53Å | 1.53Å | |
| C2 | H2 | sing | 1.09Å | 1.10Å | |
| C3 | C1 | sing | 1.53Å | 1.53Å | |
| C3 | H31 | sing | 1.09Å | 1.10Å | |
| C3 | H32 | sing | 1.09Å | 1.10Å | |
| C1 | H11 | sing | 1.09Å | 1.10Å | |
| C1 | H12 | sing | 1.09Å | 1.10Å | |
| N6 | C7 | sing | 1.39Å | 1.36Å | |
| N6 | HN6 | sing | 0.97Å | 1.00Å | |
| C7 | S11 | sing | 1.70Å | 1.71Å | Aromatic |
| C7 | C8 | doub | 1.37Å | 1.47Å | Aromatic |
| S11 | C10 | sing | 1.76Å | 1.73Å | Aromatic |
| C10 | C18 | sing | 1.52Å | 1.50Å | |
| C10 | C9 | doub | 1.34Å | 1.39Å | Aromatic |
| C18 | C17 | sing | 1.53Å | 1.53Å | |
| C18 | H181 | sing | 1.09Å | 1.10Å | |
| C18 | H182 | sing | 1.09Å | 1.10Å | |
| C17 | C16 | sing | 1.53Å | 1.53Å | |
| C17 | H171 | sing | 1.09Å | 1.10Å | |
| C17 | H172 | sing | 1.09Å | 1.10Å | |
| C16 | C15 | sing | 1.53Å | 1.53Å | |
| C16 | H161 | sing | 1.09Å | 1.10Å | |
| C16 | H162 | sing | 1.09Å | 1.10Å | |
| C15 | C9 | sing | 1.52Å | 1.51Å | |
| C15 | H151 | sing | 1.09Å | 1.10Å | |
| C15 | H152 | sing | 1.09Å | 1.10Å | |
| C9 | C8 | sing | 1.45Å | 1.42Å | Aromatic |
| C8 | C12 | sing | 1.47Å | 1.48Å | |
| C12 | N14 | sing | 1.35Å | 1.33Å | |
| C12 | O13 | doub | 1.22Å | 1.22Å | |
| N14 | H141 | sing | 0.97Å | 1.00Å | |
| N14 | H142 | sing | 0.97Å | 1.00Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| O5 | C4 | N6 | 123.6° | 120.0° |
| O5 | C4 | C2 | 121.6° | 120.0° |
| N6 | C4 | C2 | 114.8° | 120.0° |
| C4 | N6 | C7 | 124.5° | 120.0° |
| C4 | N6 | HN6 | 117.7° | 119.9° |
| C4 | C2 | C3 | 107.6° | 117.5° |
| C4 | C2 | C1 | 112.7° | 117.5° |
| C4 | C2 | H2 | 101.1° | 115.5° |
| C3 | C2 | C1 | 59.8° | 60.0° |
| C3 | C2 | H2 | 137.7° | 117.5° |
| C2 | C3 | C1 | 60.2° | 60.0° |
| C2 | C3 | H31 | 130.7° | 117.5° |
| C2 | C3 | H32 | 135.9° | 117.5° |
| C1 | C2 | H2 | 133.5° | 117.5° |
| C2 | C1 | C3 | 59.9° | 60.0° |
| C2 | C1 | H11 | 130.9° | 117.5° |
| C2 | C1 | H12 | 136.0° | 117.5° |
| C1 | C3 | H31 | 130.8° | 117.5° |
| C1 | C3 | H32 | 135.9° | 117.5° |
| C3 | C1 | H11 | 130.9° | 117.5° |
| C3 | C1 | H12 | 136.0° | 117.5° |
| H31 | C3 | H32 | 74.9° | 115.6° |
| H11 | C1 | H12 | 74.7° | 115.6° |
| C7 | N6 | HN6 | 117.7° | 120.0° |
| N6 | C7 | S11 | 126.5° | 124.6° |
| N6 | C7 | C8 | 125.0° | 124.6° |
| S11 | C7 | C8 | 108.5° | 110.7° |
| C7 | S11 | C10 | 93.5° | 92.7° |
| C7 | C8 | C9 | 113.7° | 113.3° |
| C7 | C8 | C12 | 119.9° | 123.3° |
| S11 | C10 | C18 | 118.0° | 124.9° |
| S11 | C10 | C9 | 113.0° | 110.8° |
| C18 | C10 | C9 | 129.0° | 124.3° |
| C10 | C18 | C17 | 106.1° | 108.8° |
| C10 | C18 | H181 | 110.6° | 109.6° |
| C10 | C18 | H182 | 111.3° | 109.6° |
| C10 | C9 | C15 | 120.3° | 123.5° |
| C10 | C9 | C8 | 111.2° | 112.4° |
| C17 | C18 | H181 | 110.6° | 109.6° |
| C17 | C18 | H182 | 111.3° | 109.6° |
| C18 | C17 | C16 | 112.4° | 109.0° |
| C18 | C17 | H171 | 108.5° | 109.6° |
| C18 | C17 | H172 | 107.8° | 109.5° |
| H181 | C18 | H182 | 106.9° | 109.7° |
| C16 | C17 | H171 | 108.5° | 109.5° |
| C16 | C17 | H172 | 107.8° | 109.6° |
| C17 | C16 | C15 | 115.0° | 109.2° |
| C17 | C16 | H161 | 107.7° | 109.5° |
| C17 | C16 | H162 | 106.4° | 109.5° |
| H171 | C17 | H172 | 111.8° | 109.6° |
| C15 | C16 | H161 | 107.6° | 109.6° |
| C15 | C16 | H162 | 106.4° | 109.5° |
| C16 | C15 | C9 | 111.4° | 108.7° |
| C16 | C15 | H151 | 108.8° | 109.6° |
| C16 | C15 | H152 | 108.4° | 109.6° |
| H161 | C16 | H162 | 113.9° | 109.6° |
| C9 | C15 | H151 | 108.9° | 109.6° |
| C9 | C15 | H152 | 108.4° | 109.6° |
| C15 | C9 | C8 | 128.4° | 124.1° |
| H151 | C15 | H152 | 111.0° | 109.7° |
| C9 | C8 | C12 | 126.4° | 123.3° |
| C8 | C12 | N14 | 120.1° | 120.0° |
| C8 | C12 | O13 | 116.2° | 120.0° |
| N14 | C12 | O13 | 123.7° | 120.0° |
| C12 | N14 | H141 | 108.7° | 120.0° |
| C12 | N14 | H142 | 125.6° | 120.0° |
| H141 | N14 | H142 | 125.6° | 120.1° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| O5 | C4 | N6 | C2 | 178.8° | 179.8° |
| O5 | C4 | C2 | C3 | 47.8° | 0.0° |
| O5 | C4 | C2 | C1 | 16.2° | 68.6° |
| O5 | C4 | C2 | H2 | 163.6° | 145.7° |
| O5 | C4 | N6 | C7 | 9.3° | 0.0° |
| O5 | C4 | N6 | HN6 | 170.7° | 180.0° |
| N6 | C4 | C2 | C3 | 131.0° | 179.7° |
| N6 | C4 | C2 | C1 | 165.0° | 111.6° |
| N6 | C4 | C2 | H2 | 17.5° | 34.1° |
| C4 | N6 | C7 | HN6 | 180.0° | 180.0° |
| C4 | N6 | C7 | S11 | 1.2° | 0.0° |
| C4 | N6 | C7 | C8 | 178.5° | 179.7° |
| C4 | C2 | C3 | C1 | 106.5° | 107.5° |
| C4 | C2 | C3 | H2 | 130.5° | 145.0° |
| C4 | C2 | C1 | H2 | 133.3° | 145.0° |
| C4 | C2 | C3 | H31 | 13.5° | 0.0° |
| C4 | C2 | C3 | H32 | 126.8° | 145.0° |
| C4 | C2 | C1 | H11 | 142.2° | 145.0° |
| C4 | C2 | C1 | H12 | 28.9° | 0.0° |
| C2 | C4 | N6 | C7 | 171.9° | 179.7° |
| C2 | C4 | N6 | HN6 | 8.1° | 0.2° |
| C3 | C2 | C1 | H2 | 128.9° | 107.5° |
| C2 | C3 | C1 | H31 | 120.0° | 107.5° |
| C2 | C3 | C1 | H32 | 126.7° | 107.5° |
| C2 | C3 | H31 | H32 | 138.5° | 145.6° |
| C3 | C2 | C1 | H11 | 120.0° | 107.5° |
| C3 | C2 | C1 | H12 | 126.7° | 107.5° |
| C2 | C1 | H11 | H12 | 138.6° | 145.7° |
| H2 | C2 | C3 | H31 | 117.0° | 145.0° |
| H2 | C2 | C3 | H32 | 3.7° | 0.0° |
| H2 | C2 | C1 | H11 | 8.9° | 0.0° |
| H2 | C2 | C1 | H12 | 104.4° | 145.0° |
| C1 | C3 | H31 | H32 | 138.5° | 145.7° |
| C3 | C1 | H11 | H12 | 138.6° | 145.7° |
| H31 | C3 | C1 | H11 | 120.0° | 145.0° |
| H31 | C3 | C1 | H12 | 6.7° | 0.0° |
| H32 | C3 | C1 | H11 | 6.7° | 0.0° |
| H32 | C3 | C1 | H12 | 106.6° | 145.1° |
| N6 | C7 | S11 | C8 | 179.8° | 179.7° |
| N6 | C7 | S11 | C10 | 179.8° | 180.0° |
| N6 | C7 | C8 | C9 | 179.3° | 179.8° |
| N6 | C7 | C8 | C12 | 0.4° | 0.0° |
| HN6 | N6 | C7 | S11 | 178.8° | 180.0° |
| HN6 | N6 | C7 | C8 | 1.5° | 0.3° |
| C7 | S11 | C10 | C18 | 179.7° | 180.0° |
| C7 | S11 | C10 | C9 | 1.3° | 0.0° |
| S11 | C7 | C8 | C9 | 0.4° | 0.5° |
| S11 | C7 | C8 | C12 | 179.3° | 179.7° |
| C8 | C7 | S11 | C10 | 0.5° | 0.3° |
| C7 | C8 | C9 | C10 | 1.4° | 0.5° |
| C7 | C8 | C9 | C15 | 179.1° | 179.8° |
| C7 | C8 | C9 | C12 | 178.8° | 179.8° |
| C7 | C8 | C12 | N14 | 174.4° | 90.0° |
| C7 | C8 | C12 | O13 | 6.2° | 90.0° |
| S11 | C10 | C18 | C9 | 178.1° | 180.0° |
| S11 | C10 | C18 | C17 | 159.6° | 163.3° |
| S11 | C10 | C18 | H181 | 80.4° | 76.9° |
| S11 | C10 | C18 | H182 | 38.3° | 43.5° |
| S11 | C10 | C9 | C15 | 179.6° | 180.0° |
| S11 | C10 | C9 | C8 | 1.7° | 0.3° |
| C10 | C18 | C17 | H181 | 120.0° | 119.8° |
| C10 | C18 | C17 | H182 | 121.3° | 119.8° |
| C10 | C18 | H181 | H182 | 121.4° | 120.3° |
| C10 | C18 | C17 | C16 | 48.3° | 50.0° |
| C10 | C18 | C17 | H171 | 168.3° | 169.9° |
| C10 | C18 | C17 | H172 | 70.4° | 69.8° |
| C18 | C10 | C9 | C15 | 2.2° | 0.0° |
| C18 | C10 | C9 | C8 | 179.9° | 179.7° |
| C9 | C10 | C18 | C17 | 22.4° | 16.6° |
| C9 | C10 | C18 | H181 | 97.6° | 103.1° |
| C9 | C10 | C18 | H182 | 143.6° | 136.5° |
| C10 | C9 | C15 | C16 | 8.2° | 17.2° |
| C10 | C9 | C15 | C8 | 177.5° | 179.7° |
| C10 | C9 | C15 | H151 | 128.2° | 136.9° |
| C10 | C9 | C15 | H152 | 111.0° | 102.7° |
| C10 | C9 | C8 | C12 | 179.8° | 179.7° |
| C17 | C18 | H181 | H182 | 121.4° | 120.4° |
| C18 | C17 | C16 | H171 | 120.0° | 119.9° |
| C18 | C17 | C16 | H172 | 118.7° | 119.8° |
| C18 | C17 | H171 | H172 | 118.8° | 120.2° |
| C18 | C17 | C16 | C15 | 60.2° | 70.3° |
| C18 | C17 | C16 | H161 | 59.8° | 49.6° |
| C18 | C17 | C16 | H162 | 177.7° | 169.8° |
| H181 | C18 | C17 | C16 | 71.7° | 69.8° |
| H181 | C18 | C17 | H171 | 48.4° | 50.1° |
| H181 | C18 | C17 | H172 | 169.6° | 170.4° |
| H182 | C18 | C17 | C16 | 169.6° | 169.8° |
| H182 | C18 | C17 | H171 | 70.4° | 70.3° |
| H182 | C18 | C17 | H172 | 50.9° | 49.9° |
| C16 | C17 | H171 | H172 | 118.8° | 120.2° |
| C17 | C16 | C15 | H161 | 120.0° | 119.9° |
| C17 | C16 | C15 | H162 | 117.5° | 119.8° |
| C17 | C16 | H161 | H162 | 117.7° | 120.1° |
| C17 | C16 | C15 | C9 | 36.4° | 50.7° |
| C17 | C16 | C15 | H151 | 156.4° | 170.4° |
| C17 | C16 | C15 | H152 | 82.8° | 69.1° |
| H171 | C17 | C16 | C15 | 179.8° | 169.7° |
| H171 | C17 | C16 | H161 | 60.2° | 70.3° |
| H171 | C17 | C16 | H162 | 62.3° | 49.9° |
| H172 | C17 | C16 | C15 | 58.5° | 49.5° |
| H172 | C17 | C16 | H161 | 178.5° | 169.4° |
| H172 | C17 | C16 | H162 | 59.0° | 70.4° |
| C15 | C16 | H161 | H162 | 117.7° | 120.2° |
| C16 | C15 | C9 | H151 | 120.0° | 119.7° |
| C16 | C15 | C9 | H152 | 119.2° | 119.8° |
| C16 | C15 | H151 | H152 | 119.2° | 120.4° |
| C16 | C15 | C9 | C8 | 174.3° | 163.2° |
| H161 | C16 | C15 | C9 | 83.6° | 69.2° |
| H161 | C16 | C15 | H151 | 36.4° | 50.5° |
| H161 | C16 | C15 | H152 | 157.2° | 171.0° |
| H162 | C16 | C15 | C9 | 153.9° | 170.5° |
| H162 | C16 | C15 | H151 | 86.1° | 69.8° |
| H162 | C16 | C15 | H152 | 34.7° | 50.7° |
| C9 | C15 | H151 | H152 | 119.2° | 120.4° |
| C15 | C9 | C8 | C12 | 2.1° | 0.0° |
| H151 | C15 | C9 | C8 | 54.3° | 43.5° |
| H152 | C15 | C9 | C8 | 66.5° | 77.0° |
| C9 | C8 | C12 | N14 | 6.8° | 90.2° |
| C9 | C8 | C12 | O13 | 172.6° | 89.8° |
| C8 | C12 | N14 | O13 | 179.4° | 180.0° |
| C8 | C12 | N14 | H141 | 180.0° | 0.0° |
| C8 | C12 | N14 | H142 | 0.0° | 180.0° |
| C12 | N14 | H141 | H142 | 180.0° | 179.9° |
| O13 | C12 | N14 | H141 | 0.6° | 180.0° |
| O13 | C12 | N14 | H142 | 179.3° | 0.1° |
