N41
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C2 | N1 | doub | 1.33Å | 1.37Å | Aromatic |
| C2 | N3 | sing | 1.32Å | 1.37Å | Aromatic |
| C2 | N2 | sing | 1.39Å | 1.37Å | |
| C10 | C11 | sing | 1.53Å | 1.52Å | |
| C10 | O6 | sing | 1.43Å | 1.44Å | |
| C10 | H101 | sing | 1.09Å | 1.10Å | |
| C10 | H102 | sing | 1.09Å | 1.10Å | |
| C11 | C12 | sing | 1.53Å | 1.54Å | |
| C11 | C16 | sing | 1.53Å | 1.55Å | |
| C11 | H11 | sing | 1.09Å | 1.10Å | |
| C12 | C13 | sing | 1.53Å | 1.55Å | |
| C12 | H121 | sing | 1.09Å | 1.10Å | |
| C12 | H122 | sing | 1.09Å | 1.10Å | |
| C13 | C14 | sing | 1.53Å | 1.54Å | |
| C13 | H131 | sing | 1.09Å | 1.10Å | |
| C13 | H132 | sing | 1.09Å | 1.10Å | |
| C14 | C15 | sing | 1.53Å | 1.54Å | |
| C14 | H141 | sing | 1.09Å | 1.10Å | |
| C14 | H142 | sing | 1.09Å | 1.10Å | |
| C15 | C16 | sing | 1.53Å | 1.52Å | |
| C15 | H151 | sing | 1.09Å | 1.10Å | |
| C15 | H152 | sing | 1.09Å | 1.10Å | |
| C16 | H161 | sing | 1.09Å | 1.10Å | |
| C16 | H162 | sing | 1.09Å | 1.10Å | |
| C19 | C20 | doub | 1.40Å | 1.38Å | Aromatic |
| C19 | C18 | sing | 1.38Å | 1.40Å | Aromatic |
| C19 | H19 | sing | 1.08Å | 1.06Å | |
| C20 | C21 | sing | 1.40Å | 1.40Å | Aromatic |
| C20 | C23 | sing | 1.47Å | 1.52Å | |
| C21 | C22 | doub | 1.38Å | 1.40Å | Aromatic |
| C21 | H21 | sing | 1.08Å | 1.06Å | |
| C22 | C17 | sing | 1.39Å | 1.39Å | Aromatic |
| C22 | H22 | sing | 1.08Å | 1.06Å | |
| N25 | C23 | sing | 1.35Å | 1.35Å | |
| N25 | H251 | sing | 0.97Å | 1.00Å | |
| N25 | H252 | sing | 0.97Å | 0.99Å | |
| N1 | C6 | sing | 1.33Å | 1.36Å | Aromatic |
| C6 | O6 | sing | 1.36Å | 1.38Å | |
| C6 | C5 | doub | 1.40Å | 1.47Å | Aromatic |
| C5 | N7 | sing | 1.36Å | 1.37Å | Aromatic |
| C5 | C4 | sing | 1.41Å | 1.44Å | Aromatic |
| N7 | C8 | doub | 1.30Å | 1.40Å | Aromatic |
| N9 | C4 | sing | 1.37Å | 1.39Å | Aromatic |
| N9 | C8 | sing | 1.36Å | 1.39Å | Aromatic |
| N9 | H9 | sing | 0.97Å | 1.00Å | |
| C4 | N3 | doub | 1.33Å | 1.34Å | Aromatic |
| N2 | C17 | sing | 1.39Å | 1.36Å | |
| N2 | H2 | sing | 0.97Å | 1.00Å | |
| C17 | C18 | doub | 1.39Å | 1.40Å | Aromatic |
| C18 | H18 | sing | 1.08Å | 1.06Å | |
| C23 | O24 | doub | 1.22Å | 1.23Å | |
| C8 | H8 | sing | 1.08Å | 1.06Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| N1 | C2 | N3 | 121.4° | 122.3° |
| N1 | C2 | N2 | 120.3° | 118.8° |
| C2 | N1 | C6 | 122.5° | 121.1° |
| N3 | C2 | N2 | 118.3° | 118.9° |
| C2 | N3 | C4 | 120.2° | 120.6° |
| C2 | N2 | C17 | 123.3° | 120.0° |
| C2 | N2 | H2 | 118.3° | 120.0° |
| C11 | C10 | O6 | 111.3° | 109.4° |
| C11 | C10 | H101 | 109.0° | 109.4° |
| C11 | C10 | H102 | 108.4° | 109.5° |
| C10 | C11 | C12 | 109.9° | 109.5° |
| C10 | C11 | C16 | 109.7° | 109.5° |
| C10 | C11 | H11 | 111.0° | 109.5° |
| O6 | C10 | H101 | 109.0° | 109.5° |
| O6 | C10 | H102 | 108.4° | 109.5° |
| C10 | O6 | C6 | 116.7° | 106.8° |
| H101 | C10 | H102 | 110.7° | 109.5° |
| C12 | C11 | C16 | 114.8° | 109.4° |
| C12 | C11 | H11 | 105.6° | 109.4° |
| C11 | C12 | C13 | 115.0° | 109.5° |
| C11 | C12 | H121 | 108.1° | 109.4° |
| C11 | C12 | H122 | 106.2° | 109.5° |
| C16 | C11 | H11 | 105.7° | 109.4° |
| C11 | C16 | C15 | 109.2° | 109.6° |
| C11 | C16 | H161 | 109.5° | 109.5° |
| C11 | C16 | H162 | 109.6° | 109.5° |
| C13 | C12 | H121 | 108.1° | 109.5° |
| C13 | C12 | H122 | 106.2° | 109.5° |
| C12 | C13 | C14 | 113.3° | 109.5° |
| C12 | C13 | H131 | 108.5° | 109.5° |
| C12 | C13 | H132 | 107.2° | 109.5° |
| H121 | C12 | H122 | 113.4° | 109.4° |
| C14 | C13 | H131 | 108.5° | 109.4° |
| C14 | C13 | H132 | 107.2° | 109.5° |
| C13 | C14 | C15 | 112.0° | 109.5° |
| C13 | C14 | H141 | 108.8° | 109.4° |
| C13 | C14 | H142 | 108.0° | 109.4° |
| H131 | C13 | H132 | 112.1° | 109.5° |
| C15 | C14 | H141 | 108.8° | 109.4° |
| C15 | C14 | H142 | 108.0° | 109.5° |
| C14 | C15 | C16 | 109.3° | 109.4° |
| C14 | C15 | H151 | 109.5° | 109.4° |
| C14 | C15 | H152 | 109.5° | 109.4° |
| H141 | C14 | H142 | 111.2° | 109.5° |
| C16 | C15 | H151 | 109.5° | 109.5° |
| C16 | C15 | H152 | 109.6° | 109.5° |
| C15 | C16 | H161 | 109.5° | 109.5° |
| C15 | C16 | H162 | 109.6° | 109.4° |
| H151 | C15 | H152 | 109.4° | 109.6° |
| H161 | C16 | H162 | 109.3° | 109.4° |
| C20 | C19 | C18 | 120.2° | 120.0° |
| C20 | C19 | H19 | 119.9° | 120.0° |
| C19 | C20 | C21 | 118.2° | 119.8° |
| C19 | C20 | C23 | 121.4° | 120.1° |
| C18 | C19 | H19 | 119.9° | 120.0° |
| C19 | C18 | C17 | 121.5° | 120.0° |
| C19 | C18 | H18 | 119.2° | 120.0° |
| C21 | C20 | C23 | 120.4° | 120.1° |
| C20 | C21 | C22 | 122.2° | 120.0° |
| C20 | C21 | H21 | 118.9° | 120.0° |
| C20 | C23 | N25 | 119.8° | 120.0° |
| C20 | C23 | O24 | 118.7° | 120.0° |
| C22 | C21 | H21 | 118.9° | 120.0° |
| C21 | C22 | C17 | 119.4° | 120.1° |
| C21 | C22 | H22 | 120.3° | 119.9° |
| C17 | C22 | H22 | 120.3° | 120.0° |
| C22 | C17 | N2 | 121.5° | 120.0° |
| C22 | C17 | C18 | 118.6° | 120.1° |
| C23 | N25 | H251 | 120.0° | 120.0° |
| C23 | N25 | H252 | 120.0° | 120.0° |
| N25 | C23 | O24 | 121.5° | 120.0° |
| H251 | N25 | H252 | 120.0° | 120.1° |
| N1 | C6 | O6 | 121.0° | 120.7° |
| N1 | C6 | C5 | 117.4° | 118.7° |
| O6 | C6 | C5 | 121.5° | 120.6° |
| C6 | C5 | N7 | 135.2° | 134.7° |
| C6 | C5 | C4 | 117.2° | 118.2° |
| N7 | C5 | C4 | 107.6° | 107.1° |
| C5 | N7 | C8 | 104.3° | 109.6° |
| C5 | C4 | N9 | 111.5° | 106.0° |
| C5 | C4 | N3 | 121.3° | 119.1° |
| N7 | C8 | N9 | 115.4° | 109.9° |
| N7 | C8 | H8 | 122.3° | 125.1° |
| C4 | N9 | C8 | 101.2° | 107.5° |
| C4 | N9 | H9 | 129.4° | 126.3° |
| N9 | C4 | N3 | 127.2° | 134.9° |
| C8 | N9 | H9 | 129.4° | 126.3° |
| N9 | C8 | H8 | 122.3° | 125.0° |
| C17 | N2 | H2 | 118.3° | 120.0° |
| N2 | C17 | C18 | 120.0° | 119.9° |
| C17 | C18 | H18 | 119.3° | 119.9° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| N1 | C2 | N3 | N2 | 179.1° | 179.7° |
| C2 | N1 | C6 | O6 | 178.9° | 179.7° |
| C2 | N1 | C6 | C5 | 0.5° | 0.4° |
| N1 | C2 | N3 | C4 | 0.3° | 0.3° |
| N1 | C2 | N2 | C17 | 13.9° | 5.8° |
| N1 | C2 | N2 | H2 | 166.1° | 174.1° |
| N3 | C2 | N1 | C6 | 0.5° | 0.5° |
| C2 | N3 | C4 | C5 | 1.0° | 0.0° |
| C2 | N3 | C4 | N9 | 179.8° | 180.0° |
| N3 | C2 | N2 | C17 | 165.2° | 174.4° |
| N3 | C2 | N2 | H2 | 14.8° | 5.6° |
| C2 | N2 | C17 | C22 | 24.6° | 145.7° |
| N2 | C2 | N1 | C6 | 179.6° | 179.8° |
| N2 | C2 | N3 | C4 | 178.8° | 180.0° |
| C2 | N2 | C17 | H2 | 180.0° | 179.9° |
| C2 | N2 | C17 | C18 | 156.2° | 34.4° |
| C11 | C10 | O6 | H101 | 120.3° | 119.9° |
| C11 | C10 | O6 | H102 | 119.1° | 120.0° |
| C11 | C10 | H101 | H102 | 119.1° | 120.0° |
| C10 | C11 | C12 | C16 | 124.2° | 120.0° |
| C10 | C11 | C12 | H11 | 119.8° | 120.1° |
| C10 | C11 | C16 | H11 | 119.8° | 120.1° |
| C10 | C11 | C12 | C13 | 164.9° | 180.0° |
| C10 | C11 | C12 | H121 | 74.3° | 60.0° |
| C10 | C11 | C12 | H122 | 47.7° | 59.9° |
| C10 | C11 | C16 | C15 | 176.8° | 180.0° |
| C10 | C11 | C16 | H161 | 56.9° | 59.9° |
| C10 | C11 | C16 | H162 | 63.1° | 60.0° |
| C11 | C10 | O6 | C6 | 157.7° | 179.9° |
| O6 | C10 | H101 | H102 | 119.2° | 120.0° |
| O6 | C10 | C11 | C12 | 157.4° | 180.0° |
| O6 | C10 | C11 | C16 | 75.5° | 60.0° |
| O6 | C10 | C11 | H11 | 41.0° | 60.0° |
| C10 | O6 | C6 | N1 | 20.3° | 0.2° |
| C10 | O6 | C6 | C5 | 160.4° | 180.0° |
| H101 | C10 | C11 | C12 | 82.4° | 60.1° |
| H101 | C10 | C11 | C16 | 44.7° | 180.0° |
| H101 | C10 | C11 | H11 | 161.2° | 59.9° |
| H101 | C10 | O6 | C6 | 37.4° | 60.0° |
| H102 | C10 | C11 | C12 | 38.2° | 60.0° |
| H102 | C10 | C11 | C16 | 165.3° | 60.0° |
| H102 | C10 | C11 | H11 | 78.2° | 180.0° |
| H102 | C10 | O6 | C6 | 83.2° | 60.0° |
| C12 | C11 | C16 | H11 | 115.9° | 119.9° |
| C11 | C12 | C13 | H121 | 120.8° | 120.0° |
| C11 | C12 | C13 | H122 | 117.2° | 120.0° |
| C11 | C12 | H121 | H122 | 117.5° | 119.9° |
| C11 | C12 | C13 | C14 | 38.3° | 60.0° |
| C11 | C12 | C13 | H131 | 82.3° | 60.0° |
| C11 | C12 | C13 | H132 | 156.3° | 180.0° |
| C12 | C11 | C16 | C15 | 52.6° | 60.0° |
| C12 | C11 | C16 | H161 | 67.4° | 60.1° |
| C12 | C11 | C16 | H162 | 172.7° | 180.0° |
| C16 | C11 | C12 | C13 | 40.7° | 60.0° |
| C16 | C11 | C12 | H121 | 161.5° | 180.0° |
| C16 | C11 | C12 | H122 | 76.5° | 60.1° |
| C11 | C16 | C15 | C14 | 62.3° | 60.0° |
| C11 | C16 | C15 | H161 | 119.9° | 120.1° |
| C11 | C16 | C15 | H162 | 120.1° | 120.0° |
| C11 | C16 | C15 | H151 | 177.7° | 59.9° |
| C11 | C16 | C15 | H152 | 57.7° | 179.9° |
| C11 | C16 | H161 | H162 | 120.1° | 119.9° |
| H11 | C11 | C12 | C13 | 75.3° | 60.0° |
| H11 | C11 | C12 | H121 | 45.5° | 60.1° |
| H11 | C11 | C12 | H122 | 167.5° | 180.0° |
| H11 | C11 | C16 | C15 | 63.4° | 59.9° |
| H11 | C11 | C16 | H161 | 176.7° | 180.0° |
| H11 | C11 | C16 | H162 | 56.7° | 60.1° |
| C13 | C12 | H121 | H122 | 117.5° | 120.0° |
| C12 | C13 | C14 | H131 | 120.6° | 120.0° |
| C12 | C13 | C14 | H132 | 118.1° | 120.1° |
| C12 | C13 | H131 | H132 | 118.3° | 120.1° |
| C12 | C13 | C14 | C15 | 49.0° | 60.0° |
| C12 | C13 | C14 | H141 | 169.4° | 180.0° |
| C12 | C13 | C14 | H142 | 69.8° | 60.1° |
| H121 | C12 | C13 | C14 | 159.1° | 180.0° |
| H121 | C12 | C13 | H131 | 38.5° | 60.0° |
| H121 | C12 | C13 | H132 | 82.9° | 60.0° |
| H122 | C12 | C13 | C14 | 78.9° | 60.1° |
| H122 | C12 | C13 | H131 | 160.5° | 180.0° |
| H122 | C12 | C13 | H132 | 39.1° | 60.0° |
| C14 | C13 | H131 | H132 | 118.2° | 120.0° |
| C13 | C14 | C15 | H141 | 120.4° | 120.0° |
| C13 | C14 | C15 | H142 | 118.8° | 120.0° |
| C13 | C14 | H141 | H142 | 118.8° | 119.9° |
| C13 | C14 | C15 | C16 | 62.0° | 60.0° |
| C13 | C14 | C15 | H151 | 178.0° | 60.0° |
| C13 | C14 | C15 | H152 | 58.0° | 179.9° |
| H131 | C13 | C14 | C15 | 71.6° | 60.0° |
| H131 | C13 | C14 | H141 | 48.8° | 60.0° |
| H131 | C13 | C14 | H142 | 169.6° | 180.0° |
| H132 | C13 | C14 | C15 | 167.1° | 179.9° |
| H132 | C13 | C14 | H141 | 72.5° | 60.0° |
| H132 | C13 | C14 | H142 | 48.3° | 60.0° |
| C15 | C14 | H141 | H142 | 118.8° | 120.0° |
| C14 | C15 | C16 | H151 | 120.0° | 119.9° |
| C14 | C15 | C16 | H152 | 120.0° | 119.9° |
| C14 | C15 | H151 | H152 | 120.1° | 120.0° |
| C14 | C15 | C16 | H161 | 57.6° | 60.1° |
| C14 | C15 | C16 | H162 | 177.6° | 180.0° |
| H141 | C14 | C15 | C16 | 177.6° | 180.0° |
| H141 | C14 | C15 | H151 | 57.6° | 60.0° |
| H141 | C14 | C15 | H152 | 62.3° | 60.1° |
| H142 | C14 | C15 | C16 | 56.8° | 60.0° |
| H142 | C14 | C15 | H151 | 63.2° | 180.0° |
| H142 | C14 | C15 | H152 | 176.8° | 59.9° |
| C16 | C15 | H151 | H152 | 120.1° | 120.1° |
| C15 | C16 | H161 | H162 | 120.1° | 119.9° |
| H151 | C15 | C16 | H161 | 62.4° | 180.0° |
| H151 | C15 | C16 | H162 | 57.6° | 60.1° |
| H152 | C15 | C16 | H161 | 177.6° | 59.8° |
| H152 | C15 | C16 | H162 | 62.4° | 60.1° |
| C20 | C19 | C18 | H19 | 180.0° | 179.3° |
| C19 | C20 | C21 | C23 | 178.4° | 179.7° |
| C19 | C20 | C21 | C22 | 0.5° | 0.4° |
| C19 | C20 | C21 | H21 | 179.5° | 179.7° |
| C19 | C20 | C23 | N25 | 145.8° | 0.3° |
| C20 | C19 | C18 | C17 | 0.3° | 0.7° |
| C20 | C19 | C18 | H18 | 179.7° | 179.7° |
| C19 | C20 | C23 | O24 | 36.6° | 179.7° |
| C18 | C19 | C20 | C21 | 0.1° | 0.7° |
| C18 | C19 | C20 | C23 | 178.5° | 179.7° |
| C19 | C18 | C17 | C22 | 0.8° | 0.4° |
| C19 | C18 | C17 | N2 | 179.9° | 179.7° |
| C19 | C18 | C17 | H18 | 180.0° | 179.7° |
| H19 | C19 | C20 | C21 | 179.9° | 180.0° |
| H19 | C19 | C20 | C23 | 1.5° | 0.4° |
| H19 | C19 | C18 | C17 | 179.7° | 180.0° |
| H19 | C19 | C18 | H18 | 0.3° | 0.4° |
| C20 | C21 | C22 | H21 | 180.0° | 179.9° |
| C20 | C21 | C22 | C17 | 1.0° | 0.1° |
| C20 | C21 | C22 | H22 | 179.0° | 180.0° |
| C21 | C20 | C23 | N25 | 35.9° | 180.0° |
| C21 | C20 | C23 | O24 | 141.7° | 0.1° |
| C23 | C20 | C21 | C22 | 178.8° | 180.0° |
| C23 | C20 | C21 | H21 | 1.1° | 0.1° |
| C20 | C23 | N25 | O24 | 177.5° | 179.9° |
| C20 | C23 | N25 | H251 | 0.0° | 179.9° |
| C20 | C23 | N25 | H252 | 180.0° | 0.3° |
| C21 | C22 | C17 | H22 | 180.0° | 179.9° |
| C21 | C22 | C17 | N2 | 179.6° | 180.0° |
| C21 | C22 | C17 | C18 | 1.1° | 0.1° |
| H21 | C21 | C22 | C17 | 179.0° | 180.0° |
| H21 | C21 | C22 | H22 | 1.0° | 0.1° |
| C22 | C17 | N2 | C18 | 179.2° | 180.0° |
| C22 | C17 | N2 | H2 | 155.4° | 34.3° |
| C22 | C17 | C18 | H18 | 179.2° | 180.0° |
| H22 | C22 | C17 | N2 | 0.3° | 0.0° |
| H22 | C22 | C17 | C18 | 178.9° | 180.0° |
| C23 | N25 | H251 | H252 | 180.0° | 179.6° |
| H251 | N25 | C23 | O24 | 177.5° | 0.0° |
| H252 | N25 | C23 | O24 | 2.5° | 179.6° |
| N1 | C6 | O6 | C5 | 179.4° | 179.8° |
| N1 | C6 | C5 | N7 | 179.6° | 179.8° |
| N1 | C6 | C5 | C4 | 0.2° | 0.2° |
| O6 | C6 | C5 | N7 | 0.3° | 0.0° |
| O6 | C6 | C5 | C4 | 179.6° | 180.0° |
| C6 | C5 | N7 | C4 | 179.9° | 180.0° |
| C6 | C5 | N7 | C8 | 179.7° | 179.9° |
| C6 | C5 | C4 | N9 | 179.9° | 180.0° |
| C6 | C5 | C4 | N3 | 1.0° | 0.1° |
| N7 | C5 | C4 | N9 | 0.0° | 0.0° |
| C5 | N7 | C8 | N9 | 0.4° | 0.0° |
| N7 | C5 | C4 | N3 | 178.9° | 180.0° |
| C5 | N7 | C8 | H8 | 179.6° | 180.0° |
| C4 | C5 | N7 | C8 | 0.2° | 0.0° |
| C5 | C4 | N9 | N3 | 178.8° | 179.9° |
| C5 | C4 | N9 | C8 | 0.2° | 0.0° |
| C5 | C4 | N9 | H9 | 179.8° | 180.0° |
| N7 | C8 | N9 | C4 | 0.4° | 0.0° |
| N7 | C8 | N9 | H8 | 180.0° | 180.0° |
| N7 | C8 | N9 | H9 | 179.6° | 180.0° |
| C4 | N9 | C8 | H9 | 180.0° | 179.9° |
| C4 | N9 | C8 | H8 | 179.6° | 180.0° |
| C8 | N9 | C4 | N3 | 178.6° | 180.0° |
| H9 | N9 | C4 | N3 | 1.4° | 0.1° |
| H9 | N9 | C8 | H8 | 0.4° | 0.0° |
| N2 | C17 | C18 | H18 | 0.1° | 0.0° |
| H2 | N2 | C17 | C18 | 23.8° | 145.7° |
