XBR
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C1 | C2 | sing | 1.39Å | 1.41Å | Aromatic |
| C1 | C6 | doub | 1.37Å | 1.36Å | Aromatic |
| C2 | C3 | doub | 1.38Å | 1.36Å | Aromatic |
| C3 | C4 | sing | 1.39Å | 1.37Å | Aromatic |
| C4 | C5 | doub | 1.41Å | 1.44Å | Aromatic |
| C4 | N9 | sing | 1.38Å | 1.37Å | Aromatic |
| C5 | C6 | sing | 1.40Å | 1.40Å | Aromatic |
| C5 | C7 | sing | 1.46Å | 1.46Å | Aromatic |
| C7 | C8 | doub | 1.35Å | 1.33Å | Aromatic |
| C7 | C14 | sing | 1.51Å | 1.57Å | |
| C8 | N9 | sing | 1.36Å | 1.39Å | Aromatic |
| C8 | C11 | sing | 1.51Å | 1.54Å | |
| C11 | N12 | sing | 1.47Å | 1.51Å | |
| C11 | C20 | sing | 1.51Å | 1.52Å | |
| N12 | C13 | sing | 1.47Å | 1.48Å | |
| N12 | C15 | sing | 1.47Å | 1.47Å | |
| C13 | C14 | sing | 1.54Å | 1.55Å | |
| C15 | C16 | sing | 1.53Å | 1.52Å | |
| C16 | C17 | sing | 1.51Å | 1.51Å | |
| C17 | O18 | doub | 1.21Å | 1.25Å | |
| C17 | O19 | sing | 1.34Å | 1.35Å | |
| C20 | C21 | sing | 1.38Å | 1.42Å | Aromatic |
| C20 | C25 | doub | 1.38Å | 1.40Å | Aromatic |
| C21 | C22 | doub | 1.38Å | 1.38Å | Aromatic |
| C22 | C23 | sing | 1.38Å | 1.42Å | Aromatic |
| C23 | C24 | doub | 1.38Å | 1.41Å | Aromatic |
| C23 | CL | sing | 1.74Å | 1.78Å | |
| C24 | C25 | sing | 1.38Å | 1.38Å | Aromatic |
| C1 | H1 | sing | 1.08Å | 1.08Å | |
| C2 | H2 | sing | 1.08Å | 1.08Å | |
| C6 | H6 | sing | 1.08Å | 1.08Å | |
| C3 | H3 | sing | 1.08Å | 1.08Å | |
| N9 | H9 | sing | 0.97Å | 1.00Å | |
| C14 | H141 | sing | 1.09Å | 1.10Å | |
| C14 | H142 | sing | 1.09Å | 1.10Å | |
| C11 | H11 | sing | 1.09Å | 1.10Å | |
| C13 | H131 | sing | 1.09Å | 1.10Å | |
| C13 | H132 | sing | 1.09Å | 1.10Å | |
| 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 | |
| O19 | H19 | sing | 0.97Å | 0.95Å | |
| C21 | H21 | sing | 1.08Å | 1.08Å | |
| C25 | H25 | sing | 1.08Å | 1.08Å | |
| C22 | H22 | sing | 1.08Å | 1.08Å | |
| C24 | H24 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C2 | C1 | C6 | 118.7° | 120.6° |
| C1 | C2 | C3 | 124.5° | 120.6° |
| C2 | C1 | H1 | 120.6° | 119.8° |
| C1 | C2 | H2 | 117.8° | 119.7° |
| C1 | C6 | C5 | 119.7° | 119.8° |
| C6 | C1 | H1 | 120.6° | 119.7° |
| C1 | C6 | H6 | 120.1° | 120.1° |
| C2 | C3 | C4 | 116.8° | 119.9° |
| C3 | C2 | H2 | 117.7° | 119.7° |
| C2 | C3 | H3 | 121.6° | 120.0° |
| C3 | C4 | C5 | 121.2° | 119.3° |
| C3 | C4 | N9 | 134.0° | 133.4° |
| C4 | C3 | H3 | 121.6° | 120.1° |
| C5 | C4 | N9 | 104.7° | 107.3° |
| C4 | C5 | C6 | 118.9° | 119.8° |
| C4 | C5 | C7 | 107.0° | 105.8° |
| C4 | N9 | C8 | 111.5° | 109.9° |
| C4 | N9 | H9 | 124.2° | 125.1° |
| C6 | C5 | C7 | 134.1° | 134.4° |
| C5 | C6 | H6 | 120.2° | 120.0° |
| C5 | C7 | C8 | 107.0° | 107.4° |
| C5 | C7 | C14 | 128.3° | 128.8° |
| C8 | C7 | C14 | 124.5° | 123.8° |
| C7 | C8 | N9 | 109.6° | 109.6° |
| C7 | C8 | C11 | 123.7° | 122.9° |
| C7 | C14 | C13 | 104.8° | 107.9° |
| C7 | C14 | H141 | 110.6° | 109.8° |
| C7 | C14 | H142 | 110.7° | 109.8° |
| N9 | C8 | C11 | 126.4° | 127.5° |
| C8 | N9 | H9 | 124.2° | 125.0° |
| C8 | C11 | N12 | 110.7° | 108.4° |
| C8 | C11 | C20 | 110.3° | 109.7° |
| C8 | C11 | H11 | 108.0° | 109.7° |
| N12 | C11 | C20 | 111.1° | 109.7° |
| C11 | N12 | C13 | 114.9° | 111.5° |
| C11 | N12 | C15 | 109.6° | 111.0° |
| N12 | C11 | H11 | 108.4° | 109.6° |
| C11 | C20 | C21 | 121.5° | 120.0° |
| C11 | C20 | C25 | 117.5° | 120.0° |
| C20 | C11 | H11 | 108.2° | 109.7° |
| C13 | N12 | C15 | 116.3° | 111.0° |
| N12 | C13 | C14 | 112.2° | 109.4° |
| N12 | C13 | H131 | 108.8° | 109.5° |
| N12 | C13 | H132 | 108.8° | 109.5° |
| N12 | C15 | C16 | 110.0° | 109.5° |
| N12 | C15 | H151 | 109.4° | 109.4° |
| N12 | C15 | H152 | 109.3° | 109.5° |
| C13 | C14 | H141 | 110.6° | 109.8° |
| C13 | C14 | H142 | 110.6° | 109.7° |
| C14 | C13 | H131 | 108.8° | 109.5° |
| C14 | C13 | H132 | 108.8° | 109.5° |
| C15 | C16 | C17 | 108.6° | 109.5° |
| C16 | C15 | H151 | 109.4° | 109.5° |
| C16 | C15 | H152 | 109.4° | 109.5° |
| C15 | C16 | H161 | 109.7° | 109.5° |
| C15 | C16 | H162 | 109.7° | 109.5° |
| C16 | C17 | O18 | 123.0° | 120.0° |
| C16 | C17 | O19 | 115.4° | 120.0° |
| C17 | C16 | H161 | 109.7° | 109.4° |
| C17 | C16 | H162 | 109.7° | 109.5° |
| O18 | C17 | O19 | 121.6° | 120.0° |
| C17 | O19 | H19 | 109.5° | 117.0° |
| C21 | C20 | C25 | 120.8° | 120.1° |
| C20 | C21 | C22 | 118.2° | 120.0° |
| C20 | C21 | H21 | 120.9° | 120.0° |
| C20 | C25 | C24 | 120.2° | 120.0° |
| C20 | C25 | H25 | 119.9° | 120.0° |
| C21 | C22 | C23 | 121.6° | 119.9° |
| C22 | C21 | H21 | 120.9° | 120.0° |
| C21 | C22 | H22 | 119.2° | 120.0° |
| C22 | C23 | C24 | 119.0° | 120.0° |
| C22 | C23 | CL | 123.4° | 119.9° |
| C23 | C22 | H22 | 119.2° | 120.1° |
| C24 | C23 | CL | 117.6° | 120.0° |
| C23 | C24 | C25 | 120.0° | 119.9° |
| C23 | C24 | H24 | 120.0° | 120.0° |
| C24 | C25 | H25 | 119.9° | 120.0° |
| C25 | C24 | H24 | 120.0° | 120.0° |
| H141 | C14 | H142 | 109.5° | 109.8° |
| H131 | C13 | H132 | 109.5° | 109.5° |
| H151 | C15 | H152 | 109.4° | 109.5° |
| H161 | C16 | H162 | 109.4° | 109.4° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C2 | C1 | C6 | H1 | 180.0° | 179.7° |
| C1 | C2 | C3 | H2 | 180.0° | 179.9° |
| C1 | C2 | C3 | C4 | 1.6° | 0.1° |
| C2 | C1 | C6 | C5 | 3.2° | 0.1° |
| C2 | C1 | C6 | H6 | 176.8° | 180.0° |
| C1 | C2 | C3 | H3 | 178.4° | 180.0° |
| C6 | C1 | C2 | C3 | 3.7° | 0.1° |
| C1 | C6 | C5 | C4 | 0.9° | 0.1° |
| C1 | C6 | C5 | H6 | 180.0° | 179.9° |
| C1 | C6 | C5 | C7 | 176.6° | 180.0° |
| C6 | C1 | C2 | H2 | 176.3° | 180.0° |
| C2 | C3 | C4 | H3 | 180.0° | 179.9° |
| C2 | C3 | C4 | C5 | 0.9° | 0.1° |
| C2 | C3 | C4 | N9 | 177.6° | 179.9° |
| C3 | C2 | C1 | H1 | 176.2° | 179.8° |
| C3 | C4 | C5 | N9 | 177.6° | 179.9° |
| C3 | C4 | C5 | C6 | 1.2° | 0.1° |
| C3 | C4 | C5 | C7 | 179.3° | 179.9° |
| C3 | C4 | N9 | C8 | 178.5° | 180.0° |
| C4 | C3 | C2 | H2 | 178.4° | 180.0° |
| C3 | C4 | N9 | H9 | 1.5° | 0.1° |
| C4 | C5 | C6 | C7 | 177.5° | 180.0° |
| C4 | C5 | C7 | C8 | 3.9° | 0.0° |
| C4 | C5 | C7 | C14 | 179.6° | 179.8° |
| C5 | C4 | N9 | C8 | 1.3° | 0.1° |
| C4 | C5 | C6 | H6 | 179.1° | 179.9° |
| C5 | C4 | C3 | H3 | 179.1° | 180.0° |
| C5 | C4 | N9 | H9 | 178.6° | 180.0° |
| N9 | C4 | C5 | C6 | 178.8° | 180.0° |
| N9 | C4 | C5 | C7 | 3.1° | 0.1° |
| C4 | N9 | C8 | C7 | 1.1° | 0.1° |
| C4 | N9 | C8 | H9 | 180.0° | 179.9° |
| C4 | N9 | C8 | C11 | 175.6° | 179.8° |
| N9 | C4 | C3 | H3 | 2.4° | 0.1° |
| C6 | C5 | C7 | C8 | 178.4° | 180.0° |
| C6 | C5 | C7 | C14 | 2.7° | 0.2° |
| C5 | C6 | C1 | H1 | 176.8° | 179.7° |
| C5 | C7 | C8 | C14 | 175.9° | 179.8° |
| C5 | C7 | C8 | N9 | 3.1° | 0.1° |
| C5 | C7 | C8 | C11 | 177.7° | 179.8° |
| C5 | C7 | C14 | C13 | 154.2° | 164.3° |
| C7 | C5 | C6 | H6 | 3.4° | 0.1° |
| C5 | C7 | C14 | H141 | 86.6° | 76.1° |
| C5 | C7 | C14 | H142 | 35.0° | 44.7° |
| C7 | C8 | N9 | C11 | 174.4° | 179.9° |
| C7 | C8 | C11 | N12 | 2.1° | 16.6° |
| C7 | C8 | C11 | C20 | 121.3° | 136.4° |
| C8 | C7 | C14 | C13 | 20.8° | 15.5° |
| C7 | C8 | N9 | H9 | 178.9° | 180.0° |
| C8 | C7 | C14 | H141 | 98.4° | 104.1° |
| C8 | C7 | C14 | H142 | 140.1° | 135.1° |
| C7 | C8 | C11 | H11 | 120.6° | 103.1° |
| C14 | C7 | C8 | N9 | 179.0° | 179.8° |
| C14 | C7 | C8 | C11 | 6.4° | 0.3° |
| C7 | C14 | C13 | N12 | 53.5° | 48.7° |
| C7 | C14 | C13 | H141 | 119.2° | 119.6° |
| C7 | C14 | C13 | H142 | 119.3° | 119.6° |
| C7 | C14 | H141 | H142 | 122.2° | 120.8° |
| C7 | C14 | C13 | H131 | 66.9° | 71.3° |
| C7 | C14 | C13 | H132 | 173.9° | 168.7° |
| N9 | C8 | C11 | N12 | 175.8° | 163.2° |
| N9 | C8 | C11 | C20 | 52.4° | 43.5° |
| N9 | C8 | C11 | H11 | 65.7° | 77.1° |
| C8 | C11 | N12 | C20 | 122.9° | 119.8° |
| C8 | C11 | N12 | H11 | 118.3° | 119.7° |
| C8 | C11 | C20 | H11 | 117.9° | 120.6° |
| C8 | C11 | N12 | C13 | 32.1° | 51.6° |
| C8 | C11 | N12 | C15 | 165.1° | 175.9° |
| C8 | C11 | C20 | C21 | 116.4° | 100.0° |
| C8 | C11 | C20 | C25 | 58.3° | 79.7° |
| C11 | C8 | N9 | H9 | 4.5° | 0.1° |
| N12 | C11 | C20 | H11 | 118.9° | 120.5° |
| C11 | N12 | C13 | C15 | 129.9° | 124.3° |
| C11 | N12 | C13 | C14 | 63.4° | 71.3° |
| C11 | N12 | C15 | C16 | 141.5° | 170.0° |
| N12 | C11 | C20 | C21 | 120.4° | 141.1° |
| N12 | C11 | C20 | C25 | 64.9° | 39.2° |
| C11 | N12 | C13 | H131 | 57.1° | 48.7° |
| C11 | N12 | C13 | H132 | 176.2° | 168.7° |
| C11 | N12 | C15 | H151 | 98.4° | 70.0° |
| C11 | N12 | C15 | H152 | 21.4° | 50.0° |
| C20 | C11 | N12 | C13 | 155.0° | 171.4° |
| C20 | C11 | N12 | C15 | 72.0° | 64.3° |
| C11 | C20 | C21 | C25 | 174.5° | 179.7° |
| C11 | C20 | C21 | C22 | 178.6° | 180.0° |
| C11 | C20 | C25 | C24 | 177.0° | 179.8° |
| C11 | C20 | C21 | H21 | 1.4° | 0.1° |
| C11 | C20 | C25 | H25 | 3.0° | 0.0° |
| N12 | C13 | C14 | H131 | 120.4° | 120.0° |
| N12 | C13 | C14 | H132 | 120.4° | 120.0° |
| C13 | N12 | C15 | C16 | 86.2° | 65.4° |
| N12 | C13 | C14 | H141 | 65.8° | 70.9° |
| N12 | C13 | C14 | H142 | 172.7° | 168.3° |
| C13 | N12 | C11 | H11 | 86.2° | 68.1° |
| N12 | C13 | H131 | H132 | 118.7° | 120.0° |
| C13 | N12 | C15 | H151 | 33.9° | 54.6° |
| C13 | N12 | C15 | H152 | 153.7° | 174.6° |
| C15 | N12 | C13 | C14 | 166.7° | 164.4° |
| N12 | C15 | C16 | H151 | 120.1° | 120.0° |
| N12 | C15 | C16 | H152 | 120.1° | 120.0° |
| N12 | C15 | C16 | C17 | 173.5° | 180.0° |
| C15 | N12 | C11 | H11 | 46.9° | 56.2° |
| C15 | N12 | C13 | H131 | 72.8° | 75.6° |
| C15 | N12 | C13 | H132 | 46.3° | 44.4° |
| N12 | C15 | H151 | H152 | 119.7° | 120.0° |
| N12 | C15 | C16 | H161 | 66.6° | 60.0° |
| N12 | C15 | C16 | H162 | 53.7° | 60.0° |
| C13 | C14 | H141 | H142 | 122.1° | 120.7° |
| C14 | C13 | H131 | H132 | 118.7° | 120.0° |
| C15 | C16 | C17 | H161 | 119.9° | 120.0° |
| C15 | C16 | C17 | H162 | 119.9° | 120.0° |
| C15 | C16 | C17 | O18 | 43.5° | 0.0° |
| C15 | C16 | C17 | O19 | 135.5° | 180.0° |
| C16 | C15 | H151 | H152 | 119.8° | 120.0° |
| C15 | C16 | H161 | H162 | 120.4° | 120.0° |
| C16 | C17 | O18 | O19 | 179.0° | 180.0° |
| C17 | C16 | C15 | H151 | 53.4° | 60.0° |
| C17 | C16 | C15 | H152 | 66.4° | 60.0° |
| C17 | C16 | H161 | H162 | 120.4° | 120.0° |
| C16 | C17 | O19 | H19 | 179.1° | 180.0° |
| O18 | C17 | C16 | H161 | 76.4° | 120.0° |
| O18 | C17 | C16 | H162 | 163.4° | 120.1° |
| O18 | C17 | O19 | H19 | 0.0° | 0.0° |
| O19 | C17 | C16 | H161 | 104.6° | 60.0° |
| O19 | C17 | C16 | H162 | 15.6° | 60.0° |
| C20 | C21 | C22 | H21 | 180.0° | 179.9° |
| C20 | C21 | C22 | C23 | 3.2° | 0.0° |
| C21 | C20 | C25 | C24 | 2.3° | 0.5° |
| C21 | C20 | C11 | H11 | 1.5° | 20.6° |
| C21 | C20 | C25 | H25 | 177.7° | 179.7° |
| C20 | C21 | C22 | H22 | 176.8° | 180.0° |
| C25 | C20 | C21 | C22 | 4.1° | 0.3° |
| C20 | C25 | C24 | C23 | 0.3° | 0.5° |
| C20 | C25 | C24 | H25 | 180.0° | 179.8° |
| C25 | C20 | C11 | H11 | 176.2° | 159.7° |
| C25 | C20 | C21 | H21 | 176.0° | 179.8° |
| C20 | C25 | C24 | H24 | 179.7° | 179.7° |
| C21 | C22 | C23 | H22 | 180.0° | 180.0° |
| C21 | C22 | C23 | C24 | 0.7° | 0.0° |
| C21 | C22 | C23 | CL | 178.8° | 180.0° |
| C22 | C23 | C24 | CL | 179.6° | 180.0° |
| C22 | C23 | C24 | C25 | 1.1° | 0.2° |
| C23 | C22 | C21 | H21 | 176.8° | 180.0° |
| C22 | C23 | C24 | H24 | 178.9° | 179.9° |
| C23 | C24 | C25 | H24 | 180.0° | 179.8° |
| C23 | C24 | C25 | H25 | 179.7° | 179.7° |
| C24 | C23 | C22 | H22 | 179.3° | 180.0° |
| CL | C23 | C24 | C25 | 179.3° | 179.8° |
| CL | C23 | C22 | H22 | 1.2° | 0.0° |
| CL | C23 | C24 | H24 | 0.6° | 0.0° |
| H1 | C1 | C2 | H2 | 3.7° | 0.3° |
| H1 | C1 | C6 | H6 | 3.2° | 0.4° |
| H2 | C2 | C3 | H3 | 1.6° | 0.0° |
| H141 | C14 | C13 | H131 | 173.8° | 169.1° |
| H141 | C14 | C13 | H132 | 54.6° | 49.1° |
| H142 | C14 | C13 | H131 | 52.3° | 48.3° |
| H142 | C14 | C13 | H132 | 66.8° | 71.7° |
| H151 | C15 | C16 | H161 | 173.3° | 180.0° |
| H151 | C15 | C16 | H162 | 66.4° | 60.0° |
| H152 | C15 | C16 | H161 | 53.5° | 60.0° |
| H152 | C15 | C16 | H162 | 173.7° | 180.0° |
| H21 | C21 | C22 | H22 | 3.2° | 0.0° |
| H25 | C25 | C24 | H24 | 0.3° | 0.1° |
