2A6
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C2 | N1 | doub | 1.33Å | 1.46Å | Aromatic |
| C2 | N3 | sing | 1.32Å | 1.27Å | Aromatic |
| C2 | N2 | sing | 1.39Å | 1.30Å | |
| C8 | N7 | sing | 1.35Å | 1.27Å | Aromatic |
| C8 | N9 | doub | 1.30Å | 1.31Å | Aromatic |
| C8 | H8 | sing | 1.08Å | 1.10Å | |
| C10 | C11 | sing | 1.53Å | 1.55Å | |
| C10 | O6 | sing | 1.43Å | 1.45Å | |
| C10 | H101 | sing | 1.09Å | 1.11Å | |
| C10 | H102 | sing | 1.09Å | 1.11Å | |
| C11 | C12 | sing | 1.53Å | 1.54Å | |
| C11 | C16 | sing | 1.53Å | 1.56Å | |
| C11 | H11 | sing | 1.09Å | 1.11Å | |
| C12 | C13 | sing | 1.53Å | 1.54Å | |
| C12 | H121 | sing | 1.09Å | 1.12Å | |
| C12 | H122 | sing | 1.09Å | 1.12Å | |
| C13 | C14 | sing | 1.53Å | 1.54Å | |
| C13 | H131 | sing | 1.09Å | 1.11Å | |
| C13 | H132 | sing | 1.09Å | 1.11Å | |
| C14 | C15 | sing | 1.53Å | 1.55Å | |
| C14 | H141 | sing | 1.09Å | 1.12Å | |
| C14 | H142 | sing | 1.09Å | 1.12Å | |
| C15 | C16 | sing | 1.53Å | 1.54Å | |
| C15 | H151 | sing | 1.09Å | 1.11Å | |
| C15 | H152 | sing | 1.09Å | 1.11Å | |
| C16 | H161 | sing | 1.09Å | 1.12Å | |
| C16 | H162 | sing | 1.09Å | 1.12Å | |
| C19 | C20 | doub | 1.38Å | 1.40Å | Aromatic |
| C19 | C18 | sing | 1.38Å | 1.39Å | Aromatic |
| C19 | H19 | sing | 1.08Å | 1.10Å | |
| C20 | C21 | sing | 1.38Å | 1.39Å | Aromatic |
| C20 | H20 | sing | 1.08Å | 1.10Å | |
| C21 | C22 | doub | 1.38Å | 1.39Å | Aromatic |
| C21 | H21 | sing | 1.08Å | 1.10Å | |
| C22 | C17 | sing | 1.39Å | 1.39Å | Aromatic |
| C22 | H22 | sing | 1.08Å | 1.10Å | |
| N1 | C6 | sing | 1.33Å | 1.29Å | Aromatic |
| C6 | O6 | sing | 1.36Å | 1.34Å | |
| C6 | C5 | doub | 1.39Å | 1.45Å | Aromatic |
| C5 | N7 | sing | 1.38Å | 1.44Å | Aromatic |
| C5 | C4 | sing | 1.41Å | 1.34Å | Aromatic |
| N7 | H7 | sing | 0.97Å | 1.02Å | |
| N9 | C4 | sing | 1.35Å | 1.30Å | Aromatic |
| C4 | N3 | doub | 1.34Å | 1.42Å | Aromatic |
| N2 | C17 | sing | 1.40Å | 1.35Å | |
| N2 | H2 | sing | 0.97Å | 1.02Å | |
| C17 | C18 | doub | 1.39Å | 1.39Å | Aromatic |
| C18 | H18 | sing | 1.08Å | 1.10Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| N1 | C2 | N3 | 118.1° | 122.3° |
| N1 | C2 | N2 | 129.6° | 118.9° |
| C2 | N1 | C6 | 122.9° | 121.1° |
| N3 | C2 | N2 | 112.4° | 118.8° |
| C2 | N3 | C4 | 122.0° | 120.5° |
| C2 | N2 | C17 | 119.8° | 120.0° |
| C2 | N2 | H2 | 120.1° | 120.0° |
| N7 | C8 | N9 | 111.5° | 110.1° |
| N7 | C8 | H8 | 124.3° | 124.9° |
| C8 | N7 | C5 | 108.3° | 107.2° |
| C8 | N7 | H7 | 125.8° | 126.4° |
| N9 | C8 | H8 | 124.2° | 125.0° |
| C8 | N9 | C4 | 106.2° | 109.8° |
| C11 | C10 | O6 | 108.8° | 109.5° |
| C11 | C10 | H101 | 112.4° | 109.5° |
| C11 | C10 | H102 | 112.4° | 109.5° |
| C10 | C11 | C12 | 106.8° | 109.5° |
| C10 | C11 | C16 | 108.8° | 109.5° |
| C10 | C11 | H11 | 109.4° | 109.4° |
| O6 | C10 | H101 | 112.4° | 109.5° |
| O6 | C10 | H102 | 112.4° | 109.5° |
| C10 | O6 | C6 | 104.0° | 106.8° |
| H101 | C10 | H102 | 98.0° | 109.4° |
| C12 | C11 | C16 | 113.0° | 109.4° |
| C12 | C11 | H11 | 109.4° | 109.5° |
| C11 | C12 | C13 | 113.8° | 109.5° |
| C11 | C12 | H121 | 110.6° | 109.5° |
| C11 | C12 | H122 | 110.6° | 109.5° |
| C16 | C11 | H11 | 109.4° | 109.5° |
| C11 | C16 | C15 | 114.3° | 109.5° |
| C11 | C16 | H161 | 110.4° | 109.5° |
| C11 | C16 | H162 | 110.5° | 109.4° |
| C13 | C12 | H121 | 110.6° | 109.5° |
| C13 | C12 | H122 | 110.6° | 109.5° |
| C12 | C13 | C14 | 115.7° | 109.5° |
| C12 | C13 | H131 | 110.0° | 109.4° |
| C12 | C13 | H132 | 110.0° | 109.5° |
| H121 | C12 | H122 | 99.7° | 109.4° |
| C14 | C13 | H131 | 110.0° | 109.5° |
| C14 | C13 | H132 | 109.9° | 109.5° |
| C13 | C14 | C15 | 111.7° | 109.5° |
| C13 | C14 | H141 | 111.4° | 109.5° |
| C13 | C14 | H142 | 111.4° | 109.5° |
| H131 | C13 | H132 | 100.2° | 109.4° |
| C15 | C14 | H141 | 111.4° | 109.5° |
| C15 | C14 | H142 | 111.4° | 109.4° |
| C14 | C15 | C16 | 114.2° | 109.5° |
| C14 | C15 | H151 | 110.5° | 109.4° |
| C14 | C15 | H152 | 110.5° | 109.5° |
| H141 | C14 | H142 | 99.0° | 109.5° |
| C16 | C15 | H151 | 110.5° | 109.5° |
| C16 | C15 | H152 | 110.5° | 109.5° |
| C15 | C16 | H161 | 110.5° | 109.5° |
| C15 | C16 | H162 | 110.5° | 109.4° |
| H151 | C15 | H152 | 99.8° | 109.4° |
| H161 | C16 | H162 | 99.8° | 109.5° |
| C20 | C19 | C18 | 118.4° | 120.1° |
| C20 | C19 | H19 | 120.8° | 120.0° |
| C19 | C20 | C21 | 120.2° | 120.1° |
| C19 | C20 | H20 | 119.9° | 119.9° |
| C18 | C19 | H19 | 120.8° | 120.0° |
| C19 | C18 | C17 | 121.2° | 120.0° |
| C19 | C18 | H18 | 119.4° | 120.0° |
| C21 | C20 | H20 | 119.9° | 119.9° |
| C20 | C21 | C22 | 121.3° | 120.1° |
| C20 | C21 | H21 | 119.3° | 119.9° |
| C22 | C21 | H21 | 119.3° | 119.9° |
| C21 | C22 | C17 | 118.2° | 119.9° |
| C21 | C22 | H22 | 120.9° | 120.1° |
| C17 | C22 | H22 | 120.9° | 120.0° |
| C22 | C17 | N2 | 119.9° | 120.1° |
| C22 | C17 | C18 | 120.7° | 119.8° |
| N1 | C6 | O6 | 120.4° | 120.6° |
| N1 | C6 | C5 | 117.8° | 118.7° |
| O6 | C6 | C5 | 121.7° | 120.6° |
| C6 | C5 | N7 | 139.7° | 135.3° |
| C6 | C5 | C4 | 119.5° | 118.8° |
| N7 | C5 | C4 | 100.8° | 106.0° |
| C5 | N7 | H7 | 125.8° | 126.4° |
| C5 | C4 | N9 | 113.1° | 106.9° |
| C5 | C4 | N3 | 119.8° | 118.7° |
| N9 | C4 | N3 | 127.1° | 134.5° |
| C17 | N2 | H2 | 120.1° | 120.0° |
| N2 | C17 | C18 | 119.4° | 120.1° |
| C17 | C18 | H18 | 119.4° | 120.0° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| N1 | C2 | N3 | N2 | 179.1° | 179.9° |
| C2 | N1 | C6 | O6 | 179.6° | 179.9° |
| C2 | N1 | C6 | C5 | 1.2° | 0.3° |
| N1 | C2 | N3 | C4 | 1.0° | 0.0° |
| N1 | C2 | N2 | C17 | 23.7° | 174.5° |
| N1 | C2 | N2 | H2 | 156.2° | 5.5° |
| N3 | C2 | N1 | C6 | 0.3° | 0.0° |
| C2 | N3 | C4 | C5 | 1.4° | 0.2° |
| C2 | N3 | C4 | N9 | 179.6° | 180.0° |
| N3 | C2 | N2 | C17 | 155.2° | 5.6° |
| N3 | C2 | N2 | H2 | 24.8° | 174.4° |
| C2 | N2 | C17 | C22 | 34.1° | 33.5° |
| N2 | C2 | N1 | C6 | 178.6° | 180.0° |
| N2 | C2 | N3 | C4 | 179.9° | 179.9° |
| C2 | N2 | C17 | H2 | 180.0° | 180.0° |
| C2 | N2 | C17 | C18 | 145.2° | 146.8° |
| N7 | C8 | N9 | H8 | 180.0° | 180.0° |
| C8 | N7 | C5 | C6 | 178.8° | 179.5° |
| C8 | N7 | C5 | H7 | 180.0° | 179.8° |
| C8 | N7 | C5 | C4 | 0.5° | 0.3° |
| N7 | C8 | N9 | C4 | 0.1° | 0.0° |
| N9 | C8 | N7 | C5 | 0.4° | 0.2° |
| C8 | N9 | C4 | C5 | 0.3° | 0.2° |
| N9 | C8 | N7 | H7 | 179.6° | 180.0° |
| C8 | N9 | C4 | N3 | 178.6° | 179.9° |
| H8 | C8 | N7 | C5 | 179.6° | 179.8° |
| H8 | C8 | N7 | H7 | 0.4° | 0.0° |
| H8 | C8 | N9 | C4 | 179.9° | 180.0° |
| C11 | C10 | O6 | H101 | 125.2° | 120.0° |
| C11 | C10 | O6 | H102 | 125.2° | 120.0° |
| C11 | C10 | H101 | H102 | 118.4° | 119.9° |
| C10 | C11 | C12 | C16 | 119.6° | 120.0° |
| C10 | C11 | C12 | H11 | 118.3° | 120.0° |
| C10 | C11 | C16 | H11 | 119.4° | 120.0° |
| C10 | C11 | C12 | C13 | 165.0° | 180.0° |
| C10 | C11 | C12 | H121 | 39.7° | 59.9° |
| C10 | C11 | C12 | H122 | 69.8° | 60.0° |
| C10 | C11 | C16 | C15 | 164.6° | 180.0° |
| C10 | C11 | C16 | H161 | 70.2° | 59.9° |
| C10 | C11 | C16 | H162 | 39.3° | 60.1° |
| C11 | C10 | O6 | C6 | 163.5° | 180.0° |
| O6 | C10 | H101 | H102 | 118.4° | 120.0° |
| O6 | C10 | C11 | C12 | 129.2° | 180.0° |
| O6 | C10 | C11 | C16 | 108.5° | 60.0° |
| O6 | C10 | C11 | H11 | 10.9° | 60.0° |
| C10 | O6 | C6 | N1 | 18.3° | 0.0° |
| C10 | O6 | C6 | C5 | 162.5° | 179.7° |
| H101 | C10 | C11 | C12 | 3.9° | 59.9° |
| H101 | C10 | C11 | C16 | 126.2° | 60.0° |
| H101 | C10 | C11 | H11 | 114.4° | 179.9° |
| H101 | C10 | O6 | C6 | 71.3° | 60.0° |
| H102 | C10 | C11 | C12 | 105.6° | 60.0° |
| H102 | C10 | C11 | C16 | 16.7° | 179.9° |
| H102 | C10 | C11 | H11 | 136.1° | 60.1° |
| H102 | C10 | O6 | C6 | 38.2° | 59.9° |
| C12 | C11 | C16 | H11 | 122.1° | 120.0° |
| C11 | C12 | C13 | H121 | 125.3° | 120.1° |
| C11 | C12 | C13 | H122 | 125.3° | 120.0° |
| C11 | C12 | H121 | H122 | 116.5° | 120.0° |
| C11 | C12 | C13 | C14 | 48.1° | 60.0° |
| C11 | C12 | C13 | H131 | 173.4° | 179.9° |
| C11 | C12 | C13 | H132 | 77.2° | 60.0° |
| C12 | C11 | C16 | C15 | 46.1° | 60.0° |
| C12 | C11 | C16 | H161 | 171.3° | 60.0° |
| C12 | C11 | C16 | H162 | 79.2° | 180.0° |
| C16 | C11 | C12 | C13 | 45.3° | 60.0° |
| C16 | C11 | C12 | H121 | 79.9° | 60.0° |
| C16 | C11 | C12 | H122 | 170.6° | 180.0° |
| C11 | C16 | C15 | C14 | 48.4° | 60.0° |
| C11 | C16 | C15 | H161 | 125.2° | 120.1° |
| C11 | C16 | C15 | H162 | 125.3° | 119.9° |
| C11 | C16 | C15 | H151 | 76.9° | 59.9° |
| C11 | C16 | C15 | H152 | 173.6° | 179.9° |
| C11 | C16 | H161 | H162 | 116.3° | 120.0° |
| H11 | C11 | C12 | C13 | 76.7° | 60.0° |
| H11 | C11 | C12 | H121 | 158.0° | 179.9° |
| H11 | C11 | C12 | H122 | 48.5° | 60.0° |
| H11 | C11 | C16 | C15 | 76.0° | 60.0° |
| H11 | C11 | C16 | H161 | 49.3° | 179.9° |
| H11 | C11 | C16 | H162 | 158.7° | 59.9° |
| C13 | C12 | H121 | H122 | 116.5° | 120.0° |
| C12 | C13 | C14 | H131 | 125.3° | 120.0° |
| C12 | C13 | C14 | H132 | 125.3° | 120.0° |
| C12 | C13 | H131 | H132 | 115.8° | 120.0° |
| C12 | C13 | C14 | C15 | 48.8° | 60.0° |
| C12 | C13 | C14 | H141 | 76.5° | 180.0° |
| C12 | C13 | C14 | H142 | 174.1° | 60.0° |
| H121 | C12 | C13 | C14 | 77.2° | 60.0° |
| H121 | C12 | C13 | H131 | 48.1° | 60.0° |
| H121 | C12 | C13 | H132 | 157.6° | 179.9° |
| H122 | C12 | C13 | C14 | 173.4° | 180.0° |
| H122 | C12 | C13 | H131 | 61.3° | 60.0° |
| H122 | C12 | C13 | H132 | 48.1° | 60.0° |
| C14 | C13 | H131 | H132 | 115.7° | 120.0° |
| C13 | C14 | C15 | H141 | 125.3° | 120.0° |
| C13 | C14 | C15 | H142 | 125.3° | 120.0° |
| C13 | C14 | H141 | H142 | 117.3° | 120.0° |
| C13 | C14 | C15 | C16 | 48.6° | 60.0° |
| C13 | C14 | C15 | H151 | 76.7° | 60.0° |
| C13 | C14 | C15 | H152 | 173.8° | 180.0° |
| H131 | C13 | C14 | C15 | 174.1° | 180.0° |
| H131 | C13 | C14 | H141 | 48.8° | 60.0° |
| H131 | C13 | C14 | H142 | 60.7° | 60.0° |
| H132 | C13 | C14 | C15 | 76.5° | 60.0° |
| H132 | C13 | C14 | H141 | 158.3° | 60.0° |
| H132 | C13 | C14 | H142 | 48.8° | 180.0° |
| C15 | C14 | H141 | H142 | 117.3° | 120.0° |
| C14 | C15 | C16 | H151 | 125.3° | 120.0° |
| C14 | C15 | C16 | H152 | 125.2° | 120.0° |
| C14 | C15 | H151 | H152 | 116.3° | 120.0° |
| C14 | C15 | C16 | H161 | 173.6° | 60.1° |
| C14 | C15 | C16 | H162 | 76.9° | 180.0° |
| H141 | C14 | C15 | C16 | 76.7° | 180.0° |
| H141 | C14 | C15 | H151 | 158.0° | 60.0° |
| H141 | C14 | C15 | H152 | 48.5° | 60.0° |
| H142 | C14 | C15 | C16 | 173.8° | 60.0° |
| H142 | C14 | C15 | H151 | 48.6° | 180.0° |
| H142 | C14 | C15 | H152 | 60.9° | 60.0° |
| C16 | C15 | H151 | H152 | 116.3° | 120.0° |
| C15 | C16 | H161 | H162 | 116.3° | 120.0° |
| H151 | C15 | C16 | H161 | 48.3° | 180.0° |
| H151 | C15 | C16 | H162 | 157.8° | 60.0° |
| H152 | C15 | C16 | H161 | 61.2° | 60.0° |
| H152 | C15 | C16 | H162 | 48.3° | 60.0° |
| C20 | C19 | C18 | H19 | 180.0° | 179.8° |
| C19 | C20 | C21 | H20 | 180.0° | 179.9° |
| C19 | C20 | C21 | C22 | 1.2° | 0.0° |
| C19 | C20 | C21 | H21 | 178.8° | 180.0° |
| C20 | C19 | C18 | C17 | 0.8° | 0.5° |
| C20 | C19 | C18 | H18 | 179.2° | 179.9° |
| C18 | C19 | C20 | C21 | 0.1° | 0.2° |
| C18 | C19 | C20 | H20 | 179.9° | 179.7° |
| C19 | C18 | C17 | C22 | 0.4° | 0.6° |
| C19 | C18 | C17 | N2 | 179.6° | 179.8° |
| C19 | C18 | C17 | H18 | 180.0° | 179.4° |
| H19 | C19 | C20 | C21 | 180.0° | 179.9° |
| H19 | C19 | C20 | H20 | 0.0° | 0.1° |
| H19 | C19 | C18 | C17 | 179.2° | 179.6° |
| H19 | C19 | C18 | H18 | 0.8° | 0.2° |
| C20 | C21 | C22 | H21 | 180.0° | 180.0° |
| C20 | C21 | C22 | C17 | 1.6° | 0.0° |
| C20 | C21 | C22 | H22 | 178.4° | 180.0° |
| H20 | C20 | C21 | C22 | 178.8° | 180.0° |
| H20 | C20 | C21 | H21 | 1.2° | 0.0° |
| C21 | C22 | C17 | H22 | 180.0° | 179.9° |
| C21 | C22 | C17 | N2 | 178.4° | 180.0° |
| C21 | C22 | C17 | C18 | 0.9° | 0.4° |
| H21 | C21 | C22 | C17 | 178.4° | 180.0° |
| H21 | C21 | C22 | H22 | 1.6° | 0.1° |
| C22 | C17 | N2 | C18 | 179.3° | 179.6° |
| C22 | C17 | N2 | H2 | 145.9° | 146.5° |
| C22 | C17 | C18 | H18 | 179.6° | 180.0° |
| H22 | C22 | C17 | N2 | 1.6° | 0.1° |
| H22 | C22 | C17 | C18 | 179.1° | 179.7° |
| N1 | C6 | O6 | C5 | 179.3° | 179.8° |
| N1 | C6 | C5 | N7 | 179.9° | 179.6° |
| N1 | C6 | C5 | C4 | 0.7° | 0.5° |
| O6 | C6 | C5 | N7 | 0.8° | 0.6° |
| O6 | C6 | C5 | C4 | 180.0° | 179.7° |
| C6 | C5 | N7 | C4 | 179.3° | 179.2° |
| C6 | C5 | N7 | H7 | 1.2° | 0.7° |
| C6 | C5 | C4 | N9 | 179.0° | 179.7° |
| C6 | C5 | C4 | N3 | 0.6° | 0.5° |
| N7 | C5 | C4 | N9 | 0.5° | 0.3° |
| N7 | C5 | C4 | N3 | 178.9° | 179.8° |
| C4 | C5 | N7 | H7 | 179.5° | 179.9° |
| C5 | C4 | N9 | N3 | 178.3° | 179.8° |
| N2 | C17 | C18 | H18 | 0.3° | 0.4° |
| H2 | N2 | C17 | C18 | 34.8° | 33.2° |
