R71
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C8 | C7 | sing | 1.48Å | 1.53Å | |
| C8 | C13 | doub | 1.40Å | 1.42Å | Aromatic |
| C8 | C9 | sing | 1.40Å | 1.43Å | Aromatic |
| C7 | O21 | doub | 1.22Å | 1.33Å | |
| C7 | C1 | sing | 1.47Å | 1.53Å | |
| C1 | C6 | doub | 1.40Å | 1.45Å | Aromatic |
| C1 | C2 | sing | 1.40Å | 1.42Å | Aromatic |
| C6 | F22 | sing | 1.35Å | 1.33Å | |
| C6 | C5 | sing | 1.38Å | 1.42Å | Aromatic |
| C5 | C4 | doub | 1.39Å | 1.42Å | Aromatic |
| C5 | H5 | sing | 1.08Å | 1.10Å | |
| C4 | O14 | sing | 1.36Å | 1.39Å | |
| C4 | C3 | sing | 1.39Å | 1.42Å | Aromatic |
| O14 | C15 | sing | 1.43Å | 1.43Å | |
| C15 | C16 | sing | 1.53Å | 1.53Å | |
| C15 | H151 | sing | 1.09Å | 1.12Å | |
| C15 | H152 | sing | 1.09Å | 1.11Å | |
| C16 | C17 | sing | 1.53Å | 1.54Å | |
| C16 | H161 | sing | 1.09Å | 1.12Å | |
| C16 | H162 | sing | 1.09Å | 1.12Å | |
| C17 | C18 | sing | 1.53Å | 1.54Å | |
| C17 | H171 | sing | 1.09Å | 1.12Å | |
| C17 | H172 | sing | 1.09Å | 1.12Å | |
| C18 | C19 | sing | 1.53Å | 1.53Å | |
| C18 | H181 | sing | 1.09Å | 1.11Å | |
| C18 | H182 | sing | 1.09Å | 1.12Å | |
| C19 | C20 | sing | 1.53Å | 1.53Å | |
| C19 | H191 | sing | 1.09Å | 1.11Å | |
| C19 | H192 | sing | 1.09Å | 1.12Å | |
| C20 | N24 | sing | 1.47Å | 1.46Å | |
| C20 | H201 | sing | 1.09Å | 1.12Å | |
| C20 | H202 | sing | 1.09Å | 1.12Å | |
| N24 | C27 | sing | 1.47Å | 1.47Å | |
| N24 | C25 | sing | 1.47Å | 1.48Å | |
| C27 | H271 | sing | 1.09Å | 1.11Å | |
| C27 | H272 | sing | 1.09Å | 1.11Å | |
| C27 | H273 | sing | 1.09Å | 1.11Å | |
| C25 | C26 | sing | 1.51Å | 1.51Å | |
| C25 | H251 | sing | 1.09Å | 1.11Å | |
| C25 | H252 | sing | 1.09Å | 1.12Å | |
| C26 | C29 | doub | 1.31Å | 1.34Å | |
| C26 | H26 | sing | 1.08Å | 1.10Å | |
| C29 | H291 | sing | 1.08Å | 1.10Å | |
| C29 | H292 | sing | 1.08Å | 1.10Å | |
| C3 | C2 | doub | 1.37Å | 1.41Å | Aromatic |
| C3 | H3 | sing | 1.08Å | 1.10Å | |
| C2 | H2 | sing | 1.08Å | 1.10Å | |
| C13 | C12 | sing | 1.38Å | 1.42Å | Aromatic |
| C13 | H13 | sing | 1.08Å | 1.10Å | |
| C12 | C11 | doub | 1.38Å | 1.41Å | Aromatic |
| C12 | H12 | sing | 1.08Å | 1.10Å | |
| C11 | BR23 | sing | 1.89Å | 1.86Å | |
| C11 | C10 | sing | 1.38Å | 1.43Å | Aromatic |
| C10 | C9 | doub | 1.38Å | 1.43Å | Aromatic |
| C10 | H10 | sing | 1.08Å | 1.10Å | |
| C9 | H9 | sing | 1.08Å | 1.10Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C7 | C8 | C13 | 118.1° | 120.1° |
| C7 | C8 | C9 | 123.0° | 120.1° |
| C8 | C7 | O21 | 116.8° | 120.0° |
| C8 | C7 | C1 | 125.7° | 120.0° |
| C13 | C8 | C9 | 118.9° | 119.8° |
| C8 | C13 | C12 | 120.9° | 119.9° |
| C8 | C13 | H13 | 119.5° | 120.1° |
| C8 | C9 | C10 | 120.2° | 119.8° |
| C8 | C9 | H9 | 119.9° | 120.2° |
| O21 | C7 | C1 | 117.5° | 120.0° |
| C7 | C1 | C6 | 123.1° | 120.1° |
| C7 | C1 | C2 | 118.5° | 120.2° |
| C6 | C1 | C2 | 118.4° | 119.8° |
| C1 | C6 | F22 | 122.0° | 120.2° |
| C1 | C6 | C5 | 120.1° | 119.7° |
| C1 | C2 | C3 | 121.0° | 120.1° |
| C1 | C2 | H2 | 119.5° | 119.9° |
| F22 | C6 | C5 | 117.9° | 120.1° |
| C6 | C5 | C4 | 120.5° | 119.9° |
| C6 | C5 | H5 | 119.7° | 120.0° |
| C4 | C5 | H5 | 119.8° | 120.1° |
| C5 | C4 | O14 | 119.8° | 119.9° |
| C5 | C4 | C3 | 119.5° | 120.3° |
| O14 | C4 | C3 | 120.6° | 119.8° |
| C4 | O14 | C15 | 115.6° | 106.8° |
| C4 | C3 | C2 | 120.4° | 120.3° |
| C4 | C3 | H3 | 119.8° | 119.9° |
| O14 | C15 | C16 | 108.6° | 109.5° |
| O14 | C15 | H151 | 112.6° | 109.5° |
| O14 | C15 | H152 | 112.6° | 109.4° |
| C16 | C15 | H151 | 112.5° | 109.5° |
| C16 | C15 | H152 | 112.5° | 109.5° |
| C15 | C16 | C17 | 108.6° | 109.5° |
| C15 | C16 | H161 | 112.5° | 109.4° |
| C15 | C16 | H162 | 112.5° | 109.4° |
| H151 | C15 | H152 | 97.9° | 109.5° |
| C17 | C16 | H161 | 112.6° | 109.5° |
| C17 | C16 | H162 | 112.5° | 109.5° |
| C16 | C17 | C18 | 109.5° | 109.5° |
| C16 | C17 | H171 | 112.2° | 109.4° |
| C16 | C17 | H172 | 112.2° | 109.4° |
| H161 | C16 | H162 | 97.9° | 109.5° |
| C18 | C17 | H171 | 112.2° | 109.5° |
| C18 | C17 | H172 | 112.2° | 109.5° |
| C17 | C18 | C19 | 109.2° | 109.5° |
| C17 | C18 | H181 | 112.3° | 109.5° |
| C17 | C18 | H182 | 112.3° | 109.5° |
| H171 | C17 | H172 | 98.2° | 109.5° |
| C19 | C18 | H181 | 112.3° | 109.5° |
| C19 | C18 | H182 | 112.3° | 109.4° |
| C18 | C19 | C20 | 109.2° | 109.6° |
| C18 | C19 | H191 | 112.3° | 109.5° |
| C18 | C19 | H192 | 112.3° | 109.4° |
| H181 | C18 | H182 | 98.1° | 109.4° |
| C20 | C19 | H191 | 112.3° | 109.5° |
| C20 | C19 | H192 | 112.3° | 109.4° |
| C19 | C20 | N24 | 111.2° | 109.5° |
| C19 | C20 | H201 | 111.6° | 109.5° |
| C19 | C20 | H202 | 111.6° | 109.4° |
| H191 | C19 | H192 | 98.1° | 109.5° |
| N24 | C20 | H201 | 111.6° | 109.4° |
| N24 | C20 | H202 | 111.6° | 109.5° |
| C20 | N24 | C27 | 109.8° | 106.7° |
| C20 | N24 | C25 | 109.9° | 106.7° |
| H201 | C20 | H202 | 98.8° | 109.5° |
| C27 | N24 | C25 | 109.9° | 106.7° |
| N24 | C27 | H271 | 109.8° | 109.5° |
| N24 | C27 | H272 | 112.1° | 109.4° |
| N24 | C27 | H273 | 112.1° | 109.4° |
| N24 | C25 | C26 | 114.0° | 109.5° |
| N24 | C25 | H251 | 110.6° | 109.5° |
| N24 | C25 | H252 | 110.6° | 109.4° |
| H271 | C27 | H272 | 112.1° | 109.5° |
| H271 | C27 | H273 | 112.1° | 109.5° |
| H272 | C27 | H273 | 98.3° | 109.5° |
| C26 | C25 | H251 | 110.6° | 109.4° |
| C26 | C25 | H252 | 110.6° | 109.5° |
| C25 | C26 | C29 | 121.6° | 120.0° |
| C25 | C26 | H26 | 119.2° | 120.0° |
| H251 | C25 | H252 | 99.7° | 109.5° |
| C29 | C26 | H26 | 119.2° | 120.0° |
| C26 | C29 | H291 | 121.6° | 120.0° |
| C26 | C29 | H292 | 119.2° | 120.0° |
| H291 | C29 | H292 | 119.2° | 120.0° |
| C2 | C3 | H3 | 119.8° | 119.8° |
| C3 | C2 | H2 | 119.5° | 120.0° |
| C12 | C13 | H13 | 119.6° | 120.0° |
| C13 | C12 | C11 | 120.3° | 120.1° |
| C13 | C12 | H12 | 119.9° | 120.0° |
| C11 | C12 | H12 | 119.8° | 119.9° |
| C12 | C11 | BR23 | 119.3° | 119.9° |
| C12 | C11 | C10 | 119.8° | 120.3° |
| BR23 | C11 | C10 | 120.9° | 119.9° |
| C11 | C10 | C9 | 119.9° | 120.2° |
| C11 | C10 | H10 | 120.1° | 119.9° |
| C9 | C10 | H10 | 120.1° | 119.9° |
| C10 | C9 | H9 | 119.9° | 120.0° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C7 | C8 | C13 | C9 | 179.3° | 179.8° |
| C8 | C7 | O21 | C1 | 179.8° | 179.9° |
| C8 | C7 | C1 | C6 | 150.9° | 74.1° |
| C8 | C7 | C1 | C2 | 29.1° | 105.9° |
| C7 | C8 | C13 | C12 | 179.2° | 180.0° |
| C7 | C8 | C13 | H13 | 0.8° | 0.1° |
| C7 | C8 | C9 | C10 | 179.1° | 179.7° |
| C7 | C8 | C9 | H9 | 0.9° | 0.2° |
| C13 | C8 | C7 | O21 | 46.7° | 5.3° |
| C13 | C8 | C7 | C1 | 133.5° | 174.8° |
| C8 | C13 | C12 | H13 | 180.0° | 179.9° |
| C8 | C13 | C12 | C11 | 0.0° | 0.1° |
| C8 | C13 | C12 | H12 | 180.0° | 180.0° |
| C13 | C8 | C9 | C10 | 0.1° | 0.4° |
| C13 | C8 | C9 | H9 | 179.9° | 180.0° |
| C9 | C8 | C7 | O21 | 132.6° | 174.5° |
| C9 | C8 | C7 | C1 | 47.2° | 5.4° |
| C9 | C8 | C13 | C12 | 0.1° | 0.1° |
| C9 | C8 | C13 | H13 | 179.9° | 179.7° |
| C8 | C9 | C10 | C11 | 0.0° | 0.5° |
| C8 | C9 | C10 | H9 | 180.0° | 179.5° |
| C8 | C9 | C10 | H10 | 180.0° | 179.8° |
| O21 | C7 | C1 | C6 | 28.9° | 106.0° |
| O21 | C7 | C1 | C2 | 151.1° | 74.0° |
| C7 | C1 | C6 | C2 | 180.0° | 180.0° |
| C7 | C1 | C6 | F22 | 0.1° | 0.0° |
| C7 | C1 | C6 | C5 | 179.8° | 179.7° |
| C7 | C1 | C2 | C3 | 179.8° | 180.0° |
| C7 | C1 | C2 | H2 | 0.1° | 0.0° |
| C1 | C6 | F22 | C5 | 179.9° | 179.7° |
| C1 | C6 | C5 | C4 | 0.2° | 0.6° |
| C1 | C6 | C5 | H5 | 179.9° | 180.0° |
| C6 | C1 | C2 | C3 | 0.2° | 0.0° |
| C6 | C1 | C2 | H2 | 179.9° | 180.0° |
| C2 | C1 | C6 | F22 | 179.9° | 180.0° |
| C2 | C1 | C6 | C5 | 0.2° | 0.3° |
| C1 | C2 | C3 | C4 | 0.0° | 0.0° |
| C1 | C2 | C3 | H2 | 180.0° | 179.9° |
| C1 | C2 | C3 | H3 | 179.9° | 180.0° |
| F22 | C6 | C5 | C4 | 180.0° | 179.7° |
| F22 | C6 | C5 | H5 | 0.0° | 0.3° |
| C6 | C5 | C4 | H5 | 180.0° | 179.4° |
| C6 | C5 | C4 | O14 | 179.8° | 179.7° |
| C6 | C5 | C4 | C3 | 0.0° | 0.6° |
| C5 | C4 | O14 | C3 | 179.8° | 179.7° |
| C5 | C4 | O14 | C15 | 86.5° | 0.3° |
| C5 | C4 | C3 | C2 | 0.0° | 0.3° |
| C5 | C4 | C3 | H3 | 180.0° | 179.7° |
| H5 | C5 | C4 | O14 | 0.2° | 0.3° |
| H5 | C5 | C4 | C3 | 180.0° | 180.0° |
| C4 | O14 | C15 | C16 | 171.3° | 180.0° |
| C4 | O14 | C15 | H151 | 63.5° | 59.9° |
| C4 | O14 | C15 | H152 | 46.0° | 60.0° |
| O14 | C4 | C3 | C2 | 179.8° | 180.0° |
| O14 | C4 | C3 | H3 | 0.2° | 0.1° |
| C3 | C4 | O14 | C15 | 93.7° | 180.0° |
| C4 | C3 | C2 | H3 | 180.0° | 179.9° |
| C4 | C3 | C2 | H2 | 180.0° | 180.0° |
| O14 | C15 | C16 | H151 | 125.3° | 120.0° |
| O14 | C15 | C16 | H152 | 125.3° | 119.9° |
| O14 | C15 | H151 | H152 | 118.5° | 119.9° |
| O14 | C15 | C16 | C17 | 73.3° | 180.0° |
| O14 | C15 | C16 | H161 | 52.0° | 60.0° |
| O14 | C15 | C16 | H162 | 161.5° | 60.0° |
| C16 | C15 | H151 | H152 | 118.5° | 120.0° |
| C15 | C16 | C17 | H161 | 125.3° | 120.0° |
| C15 | C16 | C17 | H162 | 125.2° | 119.9° |
| C15 | C16 | H161 | H162 | 118.4° | 119.9° |
| C15 | C16 | C17 | C18 | 97.5° | 180.0° |
| C15 | C16 | C17 | H171 | 27.8° | 60.0° |
| C15 | C16 | C17 | H172 | 137.2° | 60.0° |
| H151 | C15 | C16 | C17 | 161.4° | 60.0° |
| H151 | C15 | C16 | H161 | 73.3° | 180.0° |
| H151 | C15 | C16 | H162 | 36.2° | 60.0° |
| H152 | C15 | C16 | C17 | 52.0° | 60.1° |
| H152 | C15 | C16 | H161 | 177.3° | 60.0° |
| H152 | C15 | C16 | H162 | 73.3° | 179.9° |
| C17 | C16 | H161 | H162 | 118.5° | 120.1° |
| C16 | C17 | C18 | H171 | 125.3° | 120.0° |
| C16 | C17 | C18 | H172 | 125.3° | 119.9° |
| C16 | C17 | H171 | H172 | 118.1° | 120.0° |
| C16 | C17 | C18 | C19 | 79.4° | 180.0° |
| C16 | C17 | C18 | H181 | 45.9° | 60.0° |
| C16 | C17 | C18 | H182 | 155.3° | 60.0° |
| H161 | C16 | C17 | C18 | 137.2° | 60.0° |
| H161 | C16 | C17 | H171 | 97.5° | 179.9° |
| H161 | C16 | C17 | H172 | 12.0° | 59.9° |
| H162 | C16 | C17 | C18 | 27.7° | 60.1° |
| H162 | C16 | C17 | H171 | 153.0° | 60.0° |
| H162 | C16 | C17 | H172 | 97.6° | 180.0° |
| C18 | C17 | H171 | H172 | 118.1° | 120.0° |
| C17 | C18 | C19 | H181 | 125.2° | 120.1° |
| C17 | C18 | C19 | H182 | 125.3° | 120.0° |
| C17 | C18 | H181 | H182 | 118.2° | 120.0° |
| C17 | C18 | C19 | C20 | 85.8° | 180.0° |
| C17 | C18 | C19 | H191 | 39.5° | 59.9° |
| C17 | C18 | C19 | H192 | 149.0° | 60.0° |
| H171 | C17 | C18 | C19 | 155.3° | 60.0° |
| H171 | C17 | C18 | H181 | 79.4° | 179.9° |
| H171 | C17 | C18 | H182 | 30.1° | 60.0° |
| H172 | C17 | C18 | C19 | 45.9° | 60.1° |
| H172 | C17 | C18 | H181 | 171.1° | 60.0° |
| H172 | C17 | C18 | H182 | 79.4° | 179.9° |
| C19 | C18 | H181 | H182 | 118.3° | 119.9° |
| C18 | C19 | C20 | H191 | 125.2° | 120.1° |
| C18 | C19 | C20 | H192 | 125.3° | 119.9° |
| C18 | C19 | H191 | H192 | 118.2° | 119.9° |
| C18 | C19 | C20 | N24 | 99.2° | 180.0° |
| C18 | C19 | C20 | H201 | 26.1° | 60.0° |
| C18 | C19 | C20 | H202 | 135.6° | 60.0° |
| H181 | C18 | C19 | C20 | 149.0° | 59.9° |
| H181 | C18 | C19 | H191 | 85.8° | 180.0° |
| H181 | C18 | C19 | H192 | 23.7° | 60.1° |
| H182 | C18 | C19 | C20 | 39.5° | 60.0° |
| H182 | C18 | C19 | H191 | 164.7° | 60.1° |
| H182 | C18 | C19 | H192 | 85.8° | 180.0° |
| C20 | C19 | H191 | H192 | 118.2° | 120.0° |
| C19 | C20 | N24 | H201 | 125.3° | 120.0° |
| C19 | C20 | N24 | H202 | 125.3° | 120.0° |
| C19 | C20 | H201 | H202 | 117.5° | 120.0° |
| C19 | C20 | N24 | C27 | 126.2° | 66.3° |
| C19 | C20 | N24 | C25 | 112.8° | 180.0° |
| H191 | C19 | C20 | N24 | 135.6° | 59.9° |
| H191 | C19 | C20 | H201 | 99.2° | 179.9° |
| H191 | C19 | C20 | H202 | 10.3° | 60.1° |
| H192 | C19 | C20 | N24 | 26.1° | 60.0° |
| H192 | C19 | C20 | H201 | 151.4° | 60.0° |
| H192 | C19 | C20 | H202 | 99.2° | 179.9° |
| N24 | C20 | H201 | H202 | 117.5° | 120.0° |
| C20 | N24 | C27 | C25 | 121.0° | 113.8° |
| C20 | N24 | C27 | H271 | 180.0° | 180.0° |
| C20 | N24 | C27 | H272 | 54.7° | 60.0° |
| C20 | N24 | C27 | H273 | 54.7° | 60.0° |
| C20 | N24 | C25 | C26 | 83.6° | 180.0° |
| C20 | N24 | C25 | H251 | 151.1° | 60.0° |
| C20 | N24 | C25 | H252 | 41.7° | 60.0° |
| H201 | C20 | N24 | C27 | 1.0° | 53.8° |
| H201 | C20 | N24 | C25 | 122.0° | 60.0° |
| H202 | C20 | N24 | C27 | 108.5° | 173.7° |
| H202 | C20 | N24 | C25 | 12.5° | 60.0° |
| N24 | C27 | H271 | H272 | 125.3° | 120.0° |
| N24 | C27 | H271 | H273 | 125.3° | 120.0° |
| N24 | C27 | H272 | H273 | 118.0° | 119.9° |
| C27 | N24 | C25 | C26 | 155.4° | 66.2° |
| C27 | N24 | C25 | H251 | 30.2° | 173.8° |
| C27 | N24 | C25 | H252 | 79.3° | 53.8° |
| C25 | N24 | C27 | H271 | 59.0° | 66.2° |
| C25 | N24 | C27 | H272 | 175.7° | 53.8° |
| C25 | N24 | C27 | H273 | 66.2° | 173.8° |
| N24 | C25 | C26 | H251 | 125.3° | 120.0° |
| N24 | C25 | C26 | H252 | 125.3° | 120.0° |
| N24 | C25 | H251 | H252 | 116.4° | 120.0° |
| N24 | C25 | C26 | C29 | 53.2° | 120.0° |
| N24 | C25 | C26 | H26 | 126.8° | 60.1° |
| H271 | C27 | H272 | H273 | 118.0° | 120.0° |
| C26 | C25 | H251 | H252 | 116.4° | 120.0° |
| C25 | C26 | C29 | H26 | 180.0° | 179.9° |
| C25 | C26 | C29 | H291 | 180.0° | 180.0° |
| C25 | C26 | C29 | H292 | 0.0° | 0.1° |
| H251 | C25 | C26 | C29 | 72.1° | 0.0° |
| H251 | C25 | C26 | H26 | 107.9° | 179.9° |
| H252 | C25 | C26 | C29 | 178.4° | 120.0° |
| H252 | C25 | C26 | H26 | 1.6° | 59.9° |
| C26 | C29 | H291 | H292 | 180.0° | 180.0° |
| H26 | C26 | C29 | H291 | 0.0° | 0.1° |
| H26 | C26 | C29 | H292 | NaN° | 180.0° |
| H3 | C3 | C2 | H2 | 0.0° | 0.1° |
| C13 | C12 | C11 | H12 | 180.0° | 179.9° |
| C13 | C12 | C11 | BR23 | 179.2° | 180.0° |
| C13 | C12 | C11 | C10 | 0.2° | 0.1° |
| H13 | C13 | C12 | C11 | 180.0° | 180.0° |
| H13 | C13 | C12 | H12 | 0.1° | 0.1° |
| C12 | C11 | BR23 | C10 | 179.4° | 180.0° |
| C12 | C11 | C10 | C9 | 0.2° | 0.2° |
| C12 | C11 | C10 | H10 | 179.8° | 179.9° |
| H12 | C12 | C11 | BR23 | 0.8° | 0.1° |
| H12 | C12 | C11 | C10 | 179.8° | 180.0° |
| BR23 | C11 | C10 | C9 | 179.2° | 179.7° |
| BR23 | C11 | C10 | H10 | 0.8° | 0.0° |
| C11 | C10 | C9 | H10 | 180.0° | 179.7° |
| C11 | C10 | C9 | H9 | 180.0° | 180.0° |
| H10 | C10 | C9 | H9 | 0.0° | 0.3° |
