961
Bonds
First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
C1 | C2 | doub | 1.38Å | 1.38Å | Aromatic |
C1 | C6 | sing | 1.39Å | 1.38Å | Aromatic |
C1 | F1 | sing | 1.35Å | 1.35Å | |
C2 | C3 | sing | 1.40Å | 1.41Å | Aromatic |
C2 | H2 | sing | 1.08Å | 1.10Å | |
C3 | C4 | doub | 1.40Å | 1.36Å | Aromatic |
C3 | C7 | sing | 1.47Å | 1.44Å | |
C4 | C5 | sing | 1.38Å | 1.36Å | Aromatic |
C4 | H4 | sing | 1.08Å | 1.10Å | |
C5 | C6 | doub | 1.39Å | 1.38Å | Aromatic |
C5 | H5 | sing | 1.08Å | 1.10Å | |
C6 | N6 | sing | 1.40Å | 1.33Å | |
C7 | O71 | doub | 1.22Å | 1.24Å | |
C7 | O72 | sing | 1.35Å | 1.25Å | |
C8 | C9 | doub | 1.38Å | 1.41Å | Aromatic |
C8 | C17 | sing | 1.39Å | 1.42Å | Aromatic |
C8 | H8 | sing | 1.08Å | 1.10Å | |
C9 | C10 | sing | 1.38Å | 1.37Å | Aromatic |
C9 | C22 | sing | 1.51Å | 1.52Å | |
C10 | C11 | doub | 1.38Å | 1.38Å | Aromatic |
C10 | H10 | sing | 1.08Å | 1.10Å | |
C11 | C12 | sing | 1.39Å | 1.40Å | Aromatic |
C11 | H11 | sing | 1.08Å | 1.10Å | |
C12 | C13 | sing | 1.51Å | 1.55Å | |
C12 | C17 | doub | 1.38Å | 1.46Å | Aromatic |
C13 | C14 | sing | 1.53Å | 1.55Å | |
C13 | C20 | sing | 1.53Å | 1.59Å | |
C13 | C21 | sing | 1.53Å | 1.53Å | |
C14 | C15 | sing | 1.53Å | 1.57Å | |
C14 | H141 | sing | 1.09Å | 1.12Å | |
C14 | H142 | sing | 1.09Å | 1.11Å | |
C15 | C16 | sing | 1.53Å | 1.57Å | |
C15 | H151 | sing | 1.09Å | 1.12Å | |
C15 | H152 | sing | 1.09Å | 1.12Å | |
C16 | C17 | sing | 1.51Å | 1.59Å | |
C16 | C18 | sing | 1.53Å | 1.58Å | |
C16 | C19 | sing | 1.53Å | 1.57Å | |
C18 | H181 | sing | 1.09Å | 1.12Å | |
C18 | H182 | sing | 1.09Å | 1.11Å | |
C18 | H183 | sing | 1.09Å | 1.12Å | |
C19 | H191 | sing | 1.09Å | 1.12Å | |
C19 | H192 | sing | 1.09Å | 1.12Å | |
C19 | H193 | sing | 1.09Å | 1.12Å | |
C20 | H201 | sing | 1.09Å | 1.11Å | |
C20 | H202 | sing | 1.09Å | 1.12Å | |
C20 | H203 | sing | 1.09Å | 1.11Å | |
C21 | H211 | sing | 1.09Å | 1.11Å | |
C21 | H212 | sing | 1.09Å | 1.11Å | |
C21 | H213 | sing | 1.09Å | 1.12Å | |
C22 | C23 | sing | 1.51Å | 1.58Å | |
C22 | O22 | sing | 1.43Å | 1.37Å | |
C22 | H22 | sing | 1.09Å | 1.11Å | |
C23 | N6 | sing | 1.35Å | 1.32Å | |
C23 | O23 | doub | 1.21Å | 1.23Å | |
N6 | HN6 | sing | 0.97Å | 1.02Å | |
O22 | HO22 | sing | 0.97Å | 0.95Å | |
O72 | HO27 | sing | 0.97Å | 0.95Å |
Angles
First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
C2 | C1 | C6 | 119.9° | 120.0° |
C2 | C1 | F1 | 120.3° | 120.0° |
C1 | C2 | C3 | 119.7° | 119.9° |
C1 | C2 | H2 | 119.2° | 120.1° |
C6 | C1 | F1 | 119.1° | 120.0° |
C1 | C6 | C5 | 119.1° | 120.2° |
C1 | C6 | N6 | 123.8° | 119.9° |
C3 | C2 | H2 | 121.2° | 120.0° |
C2 | C3 | C4 | 119.5° | 119.9° |
C2 | C3 | C7 | 122.0° | 120.1° |
C4 | C3 | C7 | 118.4° | 120.0° |
C3 | C4 | C5 | 120.4° | 120.0° |
C3 | C4 | H4 | 119.7° | 120.0° |
C3 | C7 | O71 | 114.9° | 120.0° |
C3 | C7 | O72 | 122.9° | 120.0° |
C5 | C4 | H4 | 119.9° | 120.0° |
C4 | C5 | C6 | 121.2° | 120.1° |
C4 | C5 | H5 | 118.8° | 120.0° |
C6 | C5 | H5 | 120.1° | 120.0° |
C5 | C6 | N6 | 117.0° | 119.9° |
C6 | N6 | C23 | 125.1° | 120.0° |
C6 | N6 | HN6 | 117.9° | 120.0° |
O71 | C7 | O72 | 121.9° | 120.0° |
C7 | O72 | HO27 | 122.9° | 120.0° |
C9 | C8 | C17 | 123.5° | 120.6° |
C9 | C8 | H8 | 117.8° | 119.7° |
C8 | C9 | C10 | 117.0° | 119.7° |
C8 | C9 | C22 | 127.6° | 120.1° |
C17 | C8 | H8 | 118.7° | 119.7° |
C8 | C17 | C12 | 116.9° | 119.7° |
C8 | C17 | C16 | 121.0° | 117.8° |
C10 | C9 | C22 | 115.1° | 120.2° |
C9 | C10 | C11 | 121.5° | 119.8° |
C9 | C10 | H10 | 118.8° | 120.1° |
C9 | C22 | C23 | 110.9° | 109.5° |
C9 | C22 | O22 | 115.2° | 109.5° |
C9 | C22 | H22 | 104.2° | 109.5° |
C11 | C10 | H10 | 119.7° | 120.1° |
C10 | C11 | C12 | 122.8° | 120.6° |
C10 | C11 | H11 | 118.2° | 119.7° |
C12 | C11 | H11 | 119.0° | 119.7° |
C11 | C12 | C13 | 115.8° | 117.7° |
C11 | C12 | C17 | 117.6° | 119.7° |
C13 | C12 | C17 | 126.6° | 122.7° |
C12 | C13 | C14 | 107.6° | 110.5° |
C12 | C13 | C20 | 112.1° | 109.3° |
C12 | C13 | C21 | 108.3° | 109.3° |
C12 | C17 | C16 | 122.1° | 122.5° |
C14 | C13 | C20 | 108.2° | 109.2° |
C14 | C13 | C21 | 107.9° | 109.3° |
C13 | C14 | C15 | 115.1° | 108.4° |
C13 | C14 | H141 | 110.2° | 109.7° |
C13 | C14 | H142 | 110.2° | 109.7° |
C20 | C13 | C21 | 112.5° | 109.3° |
C13 | C20 | H201 | 112.1° | 109.4° |
C13 | C20 | H202 | 111.2° | 109.5° |
C13 | C20 | H203 | 111.2° | 109.4° |
C13 | C21 | H211 | 108.3° | 109.4° |
C13 | C21 | H212 | 112.6° | 109.5° |
C13 | C21 | H213 | 112.6° | 109.5° |
C15 | C14 | H141 | 110.2° | 109.7° |
C15 | C14 | H142 | 110.1° | 109.7° |
C14 | C15 | C16 | 112.2° | 108.4° |
C14 | C15 | H151 | 111.2° | 109.7° |
C14 | C15 | H152 | 111.2° | 109.7° |
H141 | C14 | H142 | 100.0° | 109.7° |
C16 | C15 | H151 | 111.1° | 109.7° |
C16 | C15 | H152 | 111.2° | 109.7° |
C15 | C16 | C17 | 107.1° | 110.6° |
C15 | C16 | C18 | 109.8° | 109.2° |
C15 | C16 | C19 | 107.2° | 109.2° |
H151 | C15 | H152 | 99.2° | 109.7° |
C17 | C16 | C18 | 113.6° | 109.2° |
C17 | C16 | C19 | 113.1° | 109.2° |
C18 | C16 | C19 | 105.9° | 109.3° |
C16 | C18 | H181 | 109.8° | 109.4° |
C16 | C18 | H182 | 112.1° | 109.5° |
C16 | C18 | H183 | 112.1° | 109.5° |
C16 | C19 | H191 | 107.2° | 109.4° |
C16 | C19 | H192 | 113.1° | 109.5° |
C16 | C19 | H193 | 113.1° | 109.4° |
H181 | C18 | H182 | 112.1° | 109.5° |
H181 | C18 | H183 | 112.0° | 109.4° |
H182 | C18 | H183 | 98.3° | 109.5° |
H191 | C19 | H192 | 113.0° | 109.5° |
H191 | C19 | H193 | 113.0° | 109.5° |
H192 | C19 | H193 | 97.4° | 109.5° |
H201 | C20 | H202 | 111.2° | 109.5° |
H201 | C20 | H203 | 111.3° | 109.5° |
H202 | C20 | H203 | 99.1° | 109.5° |
H211 | C21 | H212 | 112.7° | 109.5° |
H211 | C21 | H213 | 112.6° | 109.4° |
H212 | C21 | H213 | 97.8° | 109.5° |
C23 | C22 | O22 | 108.8° | 109.5° |
C23 | C22 | H22 | 111.2° | 109.5° |
C22 | C23 | N6 | 112.0° | 120.0° |
C22 | C23 | O23 | 125.5° | 120.1° |
O22 | C22 | H22 | 106.4° | 109.5° |
C22 | O22 | HO22 | 115.3° | 106.7° |
N6 | C23 | O23 | 122.5° | 119.9° |
C23 | N6 | HN6 | 117.1° | 120.0° |
Dihedrals
First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
C2 | C1 | C6 | F1 | 170.8° | 179.5° |
C1 | C2 | C3 | H2 | 179.9° | 179.7° |
C1 | C2 | C3 | C4 | 1.5° | 0.3° |
C1 | C2 | C3 | C7 | 176.4° | 179.8° |
C2 | C1 | C6 | C5 | 5.1° | 0.6° |
C2 | C1 | C6 | N6 | 179.1° | 179.8° |
C6 | C1 | C2 | C3 | 3.0° | 0.6° |
C6 | C1 | C2 | H2 | 176.9° | 179.7° |
C1 | C6 | C5 | C4 | 2.7° | 0.3° |
C1 | C6 | C5 | N6 | 176.1° | 179.6° |
C1 | C6 | C5 | H5 | 177.3° | 179.7° |
C1 | C6 | N6 | C23 | 47.6° | 154.9° |
C1 | C6 | N6 | HN6 | 132.5° | 25.2° |
F1 | C1 | C2 | C3 | 167.7° | 180.0° |
F1 | C1 | C2 | H2 | 12.4° | 0.3° |
F1 | C1 | C6 | C5 | 165.7° | 179.9° |
F1 | C1 | C6 | N6 | 10.1° | 0.3° |
C2 | C3 | C4 | C7 | 178.0° | 180.0° |
C2 | C3 | C4 | C5 | 3.9° | 0.0° |
C2 | C3 | C4 | H4 | 176.1° | 179.9° |
C2 | C3 | C7 | O71 | 8.9° | 180.0° |
C2 | C3 | C7 | O72 | 165.0° | 0.0° |
H2 | C2 | C3 | C4 | 178.6° | 180.0° |
H2 | C2 | C3 | C7 | 3.5° | 0.1° |
C3 | C4 | C5 | H4 | 180.0° | 180.0° |
C3 | C4 | C5 | C6 | 1.8° | 0.0° |
C3 | C4 | C5 | H5 | 178.2° | 180.0° |
C4 | C3 | C7 | O71 | 173.2° | 0.0° |
C4 | C3 | C7 | O72 | 12.9° | 180.0° |
C7 | C3 | C4 | C5 | 174.1° | 180.0° |
C7 | C3 | C4 | H4 | 5.9° | 0.0° |
C3 | C7 | O71 | O72 | 174.0° | 180.0° |
C3 | C7 | O72 | HO27 | 180.0° | 180.0° |
C4 | C5 | C6 | H5 | 180.0° | 180.0° |
C4 | C5 | C6 | N6 | 178.9° | 180.0° |
H4 | C4 | C5 | C6 | 178.2° | 179.9° |
H4 | C4 | C5 | H5 | 1.8° | 0.1° |
C5 | C6 | N6 | C23 | 136.5° | 24.8° |
C5 | C6 | N6 | HN6 | 43.5° | 155.2° |
H5 | C5 | C6 | N6 | 1.2° | 0.0° |
C6 | N6 | C23 | C22 | 167.9° | 174.2° |
C6 | N6 | C23 | HN6 | 180.0° | 180.0° |
C6 | N6 | C23 | O23 | 11.3° | 5.9° |
O71 | C7 | O72 | HO27 | 6.4° | 0.0° |
C9 | C8 | C17 | H8 | 180.0° | 179.9° |
C8 | C9 | C10 | C22 | 174.3° | 180.0° |
C8 | C9 | C10 | C11 | 9.4° | 0.1° |
C8 | C9 | C10 | H10 | 170.6° | 179.9° |
C9 | C8 | C17 | C12 | 2.6° | 0.0° |
C9 | C8 | C17 | C16 | 179.5° | 179.8° |
C8 | C9 | C22 | C23 | 112.1° | 90.0° |
C8 | C9 | C22 | O22 | 12.1° | 30.0° |
C8 | C9 | C22 | H22 | 128.2° | 150.0° |
C17 | C8 | C9 | C10 | 3.4° | 0.1° |
C17 | C8 | C9 | C22 | 170.2° | 179.9° |
C8 | C17 | C12 | C11 | 2.6° | 0.1° |
C8 | C17 | C12 | C13 | 179.6° | 179.5° |
C8 | C17 | C12 | C16 | 177.9° | 179.8° |
C8 | C17 | C16 | C15 | 159.1° | 162.5° |
C8 | C17 | C16 | C18 | 79.6° | 42.2° |
C8 | C17 | C16 | C19 | 41.2° | 77.2° |
H8 | C8 | C9 | C10 | 176.6° | 180.0° |
H8 | C8 | C9 | C22 | 9.8° | 0.0° |
H8 | C8 | C17 | C12 | 177.5° | 179.9° |
H8 | C8 | C17 | C16 | 0.5° | 0.3° |
C9 | C10 | C11 | H10 | 180.0° | 180.0° |
C9 | C10 | C11 | C12 | 9.7° | 0.1° |
C9 | C10 | C11 | H11 | 170.3° | 179.9° |
C10 | C9 | C22 | C23 | 74.3° | 90.0° |
C10 | C9 | C22 | O22 | 161.6° | 150.0° |
C10 | C9 | C22 | H22 | 45.4° | 30.0° |
C22 | C9 | C10 | C11 | 164.9° | 179.9° |
C22 | C9 | C10 | H10 | 15.1° | 0.1° |
C9 | C22 | C23 | O22 | 127.7° | 120.0° |
C9 | C22 | C23 | H22 | 115.4° | 120.0° |
C9 | C22 | O22 | H22 | 114.9° | 120.0° |
C9 | C22 | C23 | N6 | 124.3° | 60.0° |
C9 | C22 | C23 | O23 | 54.9° | 120.1° |
C9 | C22 | O22 | HO22 | 180.0° | 60.0° |
C10 | C11 | C12 | H11 | 180.0° | 180.0° |
C10 | C11 | C12 | C13 | 174.7° | 179.6° |
C10 | C11 | C12 | C17 | 3.2° | 0.0° |
H10 | C10 | C11 | C12 | 170.3° | 179.9° |
H10 | C10 | C11 | H11 | 9.7° | 0.1° |
C11 | C12 | C13 | C17 | 177.7° | 179.6° |
C11 | C12 | C13 | C14 | 169.5° | 162.6° |
C11 | C12 | C13 | C20 | 50.6° | 42.4° |
C11 | C12 | C13 | C21 | 74.1° | 77.2° |
C11 | C12 | C17 | C16 | 179.4° | 179.7° |
H11 | C11 | C12 | C13 | 5.3° | 0.4° |
H11 | C11 | C12 | C17 | 176.8° | 180.0° |
C12 | C13 | C14 | C20 | 121.3° | 120.2° |
C12 | C13 | C14 | C21 | 116.7° | 120.3° |
C12 | C13 | C20 | C21 | 122.4° | 119.5° |
C12 | C13 | C14 | C15 | 40.4° | 51.1° |
C12 | C13 | C14 | H141 | 84.9° | 170.8° |
C12 | C13 | C14 | H142 | 165.7° | 68.6° |
C13 | C12 | C17 | C16 | 1.7° | 0.6° |
C12 | C13 | C20 | H201 | 180.0° | 59.6° |
C12 | C13 | C20 | H202 | 54.7° | 60.5° |
C12 | C13 | C20 | H203 | 54.7° | 179.5° |
C12 | C13 | C21 | H211 | 180.0° | 59.5° |
C12 | C13 | C21 | H212 | 54.7° | 179.5° |
C12 | C13 | C21 | H213 | 54.8° | 60.5° |
C17 | C12 | C13 | C14 | 8.3° | 17.8° |
C17 | C12 | C13 | C20 | 127.1° | 138.0° |
C17 | C12 | C13 | C21 | 108.1° | 102.5° |
C12 | C17 | C16 | C15 | 18.8° | 17.7° |
C12 | C17 | C16 | C18 | 102.6° | 138.0° |
C12 | C17 | C16 | C19 | 136.7° | 102.6° |
C14 | C13 | C20 | C21 | 119.1° | 119.5° |
C13 | C14 | C15 | H141 | 125.3° | 119.7° |
C13 | C14 | C15 | H142 | 125.3° | 119.8° |
C13 | C14 | H141 | H142 | 116.1° | 120.5° |
C13 | C14 | C15 | C16 | 65.9° | 69.9° |
C13 | C14 | C15 | H151 | 168.9° | 49.8° |
C13 | C14 | C15 | H152 | 59.4° | 170.3° |
C14 | C13 | C20 | H201 | 61.5° | 179.4° |
C14 | C13 | C20 | H202 | 63.7° | 60.5° |
C14 | C13 | C20 | H203 | 173.2° | 59.5° |
C14 | C13 | C21 | H211 | 63.8° | 179.5° |
C14 | C13 | C21 | H212 | 170.9° | 59.5° |
C14 | C13 | C21 | H213 | 61.4° | 60.5° |
C20 | C13 | C14 | C15 | 161.7° | 171.4° |
C20 | C13 | C14 | H141 | 36.5° | 68.9° |
C20 | C13 | C14 | H142 | 73.0° | 51.6° |
C13 | C20 | H201 | H202 | 125.2° | 120.0° |
C13 | C20 | H201 | H203 | 125.3° | 119.9° |
C13 | C20 | H202 | H203 | 117.1° | 120.0° |
C20 | C13 | C21 | H211 | 55.5° | 60.0° |
C20 | C13 | C21 | H212 | 69.8° | 60.0° |
C20 | C13 | C21 | H213 | 179.3° | 180.0° |
C21 | C13 | C14 | C15 | 76.3° | 69.1° |
C21 | C13 | C14 | H141 | 158.5° | 50.6° |
C21 | C13 | C14 | H142 | 49.0° | 171.1° |
C21 | C13 | C20 | H201 | 57.6° | 60.0° |
C21 | C13 | C20 | H202 | 177.1° | 180.0° |
C21 | C13 | C20 | H203 | 67.7° | 60.0° |
C13 | C21 | H211 | H212 | 125.3° | 120.0° |
C13 | C21 | H211 | H213 | 125.2° | 120.0° |
C13 | C21 | H212 | H213 | 118.5° | 120.0° |
C15 | C14 | H141 | H142 | 115.9° | 120.6° |
C14 | C15 | C16 | H151 | 125.3° | 119.7° |
C14 | C15 | C16 | H152 | 125.3° | 119.8° |
C14 | C15 | H151 | H152 | 117.1° | 120.6° |
C14 | C15 | C16 | C17 | 49.5° | 51.1° |
C14 | C15 | C16 | C18 | 74.2° | 171.3° |
C14 | C15 | C16 | C19 | 171.1° | 69.2° |
H141 | C14 | C15 | C16 | 59.4° | 170.4° |
H141 | C14 | C15 | H151 | 65.8° | 69.9° |
H141 | C14 | C15 | H152 | 175.4° | 50.6° |
H142 | C14 | C15 | C16 | 168.8° | 49.9° |
H142 | C14 | C15 | H151 | 43.6° | 169.5° |
H142 | C14 | C15 | H152 | 65.9° | 69.9° |
C16 | C15 | H151 | H152 | 117.0° | 120.5° |
C15 | C16 | C17 | C18 | 121.3° | 120.3° |
C15 | C16 | C17 | C19 | 117.9° | 120.3° |
C15 | C16 | C18 | C19 | 115.5° | 119.4° |
C15 | C16 | C18 | H181 | 180.0° | 179.9° |
C15 | C16 | C18 | H182 | 54.7° | 60.0° |
C15 | C16 | C18 | H183 | 54.8° | 60.0° |
C15 | C16 | C19 | H191 | 180.0° | 180.0° |
C15 | C16 | C19 | H192 | 54.8° | 60.0° |
C15 | C16 | C19 | H193 | 54.8° | 60.0° |
H151 | C15 | C16 | C17 | 174.7° | 68.6° |
H151 | C15 | C16 | C18 | 51.1° | 51.6° |
H151 | C15 | C16 | C19 | 63.6° | 171.1° |
H152 | C15 | C16 | C17 | 75.8° | 170.8° |
H152 | C15 | C16 | C18 | 160.5° | 68.9° |
H152 | C15 | C16 | C19 | 45.8° | 50.6° |
C17 | C16 | C18 | C19 | 124.7° | 119.4° |
C17 | C16 | C18 | H181 | 60.2° | 58.9° |
C17 | C16 | C18 | H182 | 65.1° | 61.1° |
C17 | C16 | C18 | H183 | 174.6° | 178.9° |
C17 | C16 | C19 | H191 | 62.2° | 58.9° |
C17 | C16 | C19 | H192 | 172.6° | 178.9° |
C17 | C16 | C19 | H193 | 63.0° | 61.1° |
C16 | C18 | H181 | H182 | 125.3° | 120.1° |
C16 | C18 | H181 | H183 | 125.3° | 120.0° |
C16 | C18 | H182 | H183 | 118.1° | 120.0° |
C18 | C16 | C19 | H191 | 62.8° | 60.5° |
C18 | C16 | C19 | H192 | 62.4° | 59.5° |
C18 | C16 | C19 | H193 | 172.0° | 179.4° |
C19 | C16 | C18 | H181 | 64.5° | 60.5° |
C19 | C16 | C18 | H182 | 170.2° | 179.5° |
C19 | C16 | C18 | H183 | 60.7° | 59.5° |
C16 | C19 | H191 | H192 | 125.3° | 120.0° |
C16 | C19 | H191 | H193 | 125.3° | 120.0° |
C16 | C19 | H192 | H193 | 119.0° | 120.0° |
H181 | C18 | H182 | H183 | 117.9° | 120.0° |
H191 | C19 | H192 | H193 | 118.9° | 120.1° |
H201 | C20 | H202 | H203 | 117.2° | 120.1° |
H211 | C21 | H212 | H213 | 118.5° | 120.0° |
C23 | C22 | O22 | H22 | 119.9° | 120.0° |
C22 | C23 | N6 | O23 | 179.2° | 179.9° |
C22 | C23 | N6 | HN6 | 12.2° | 5.8° |
C23 | C22 | O22 | HO22 | 54.8° | 59.9° |
O22 | C22 | C23 | N6 | 108.0° | 180.0° |
O22 | C22 | C23 | O23 | 72.8° | 0.1° |
H22 | C22 | C23 | N6 | 8.9° | 60.0° |
H22 | C22 | C23 | O23 | 170.3° | 119.9° |
H22 | C22 | O22 | HO22 | 65.1° | 180.0° |
O23 | C23 | N6 | HN6 | 168.6° | 174.1° |