BIN
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C1 | C2 | doub | 1.40Å | 1.56Å | Aromatic |
| C1 | C6 | sing | 1.40Å | 1.48Å | Aromatic |
| C1 | C7 | sing | 1.48Å | 1.58Å | Aromatic |
| C2 | C3 | sing | 1.38Å | 1.47Å | Aromatic |
| C2 | CL2 | sing | 1.74Å | 1.64Å | |
| C3 | C4 | doub | 1.38Å | 1.51Å | Aromatic |
| C3 | H3 | sing | 1.08Å | 1.10Å | |
| C4 | C5 | sing | 1.38Å | 1.37Å | Aromatic |
| C4 | H4 | sing | 1.08Å | 1.10Å | |
| C5 | C6 | doub | 1.38Å | 1.45Å | Aromatic |
| C5 | H5 | sing | 1.08Å | 1.10Å | |
| C6 | H6 | sing | 1.08Å | 1.10Å | |
| C7 | C8 | doub | 1.41Å | 1.70Å | Aromatic |
| C7 | C12 | sing | 1.41Å | 1.53Å | Aromatic |
| C8 | C11 | sing | 1.40Å | 1.44Å | Aromatic |
| C8 | C18 | sing | 1.48Å | 1.63Å | |
| C9 | C12 | doub | 1.40Å | 1.50Å | Aromatic |
| C9 | C14 | sing | 1.48Å | 1.48Å | |
| C9 | N10 | sing | 1.33Å | 1.59Å | Aromatic |
| C11 | C15 | sing | 1.51Å | 1.53Å | |
| C11 | N10 | doub | 1.32Å | 1.54Å | Aromatic |
| C12 | C13 | sing | 1.48Å | 1.61Å | |
| C13 | O3A | doub | 1.35Å | 1.25Å | |
| C13 | O3B | sing | 1.21Å | 1.28Å | |
| C14 | O4A | doub | 1.35Å | 1.27Å | |
| C14 | O4B | sing | 1.21Å | 1.26Å | |
| C15 | H151 | sing | 1.09Å | 1.11Å | |
| C15 | H152 | sing | 1.09Å | 1.11Å | |
| C15 | H153 | sing | 1.09Å | 1.12Å | |
| C16 | C17 | sing | 1.53Å | 1.49Å | |
| C16 | H161 | sing | 1.09Å | 1.11Å | |
| C16 | H162 | sing | 1.09Å | 1.12Å | |
| C16 | H163 | sing | 1.09Å | 1.12Å | |
| C17 | N10 | sing | 1.46Å | 1.48Å | |
| C17 | H171 | sing | 1.09Å | 1.12Å | |
| C17 | H172 | sing | 1.09Å | 1.12Å | |
| C18 | O8A | doub | 1.21Å | 1.20Å | |
| C18 | O8 | sing | 1.35Å | 1.38Å | |
| C19 | C20 | sing | 1.53Å | 1.57Å | |
| C19 | C21 | sing | 1.53Å | 1.52Å | |
| C19 | O8 | sing | 1.45Å | 1.60Å | |
| C19 | H19 | sing | 1.09Å | 1.12Å | |
| C20 | H201 | sing | 1.09Å | 1.12Å | |
| C20 | H202 | sing | 1.09Å | 1.11Å | |
| C20 | H203 | sing | 1.09Å | 1.12Å | |
| C21 | H211 | sing | 1.09Å | 1.12Å | |
| C21 | H212 | sing | 1.09Å | 1.12Å | |
| C21 | H213 | sing | 1.09Å | 1.11Å | |
| O3B | HOB3 | sing | 3.66Å | 0.95Å | |
| O4B | HOB4 | sing | 4.43Å | 0.95Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C2 | C1 | C6 | 116.1° | 119.7° |
| C2 | C1 | C7 | 123.3° | 120.2° |
| C1 | C2 | C3 | 119.2° | 119.8° |
| C1 | C2 | CL2 | 123.8° | 120.1° |
| C6 | C1 | C7 | 120.7° | 120.1° |
| C1 | C6 | C5 | 123.8° | 119.9° |
| C1 | C6 | H6 | 119.2° | 120.0° |
| C1 | C7 | C8 | 112.0° | 121.0° |
| C1 | C7 | C12 | 109.2° | 121.0° |
| C3 | C2 | CL2 | 117.0° | 120.1° |
| C2 | C3 | C4 | 117.3° | 120.1° |
| C2 | C3 | H3 | 120.2° | 120.0° |
| C4 | C3 | H3 | 122.5° | 119.9° |
| C3 | C4 | C5 | 125.0° | 120.3° |
| C3 | C4 | H4 | 122.6° | 119.8° |
| C5 | C4 | H4 | 112.4° | 119.9° |
| C4 | C5 | C6 | 118.6° | 120.2° |
| C4 | C5 | H5 | 118.2° | 119.9° |
| C6 | C5 | H5 | 123.2° | 119.9° |
| C5 | C6 | H6 | 116.9° | 120.1° |
| C8 | C7 | C12 | 119.7° | 118.0° |
| C7 | C8 | C11 | 119.4° | 119.0° |
| C7 | C8 | C18 | 117.0° | 120.5° |
| C7 | C12 | C9 | 116.7° | 118.8° |
| C7 | C12 | C13 | 118.5° | 120.6° |
| C11 | C8 | C18 | 123.5° | 120.5° |
| C8 | C11 | C15 | 128.4° | 119.4° |
| C8 | C11 | N10 | 114.4° | 121.1° |
| C8 | C18 | O8A | 123.0° | 120.0° |
| C8 | C18 | O8 | 113.1° | 120.0° |
| C12 | C9 | C14 | 119.8° | 119.6° |
| C12 | C9 | N10 | 117.2° | 120.8° |
| C9 | C12 | C13 | 124.6° | 120.6° |
| C14 | C9 | N10 | 122.9° | 119.6° |
| C9 | C14 | O4A | 117.6° | 120.0° |
| C9 | C14 | O4B | 111.0° | 120.0° |
| C9 | N10 | C11 | 124.1° | 122.3° |
| C9 | N10 | C17 | 118.4° | 118.8° |
| C15 | C11 | N10 | 117.1° | 119.4° |
| C11 | C15 | H151 | 128.4° | 109.4° |
| C11 | C15 | H152 | 105.6° | 109.5° |
| C11 | C15 | H153 | 105.5° | 109.4° |
| C11 | N10 | C17 | 117.3° | 118.9° |
| C12 | C13 | O3A | 126.8° | 120.0° |
| C12 | C13 | O3B | 118.7° | 119.9° |
| O3A | C13 | O3B | 114.4° | 120.1° |
| C13 | O3B | HOB3 | 118.7° | 38.4° |
| O4A | C14 | O4B | 131.4° | 120.1° |
| C14 | O4B | HOB4 | 110.9° | 53.8° |
| H151 | C15 | H152 | 105.6° | 109.5° |
| H151 | C15 | H153 | 105.6° | 109.4° |
| H152 | C15 | H153 | 103.7° | 109.6° |
| C17 | C16 | H161 | 121.3° | 109.5° |
| C17 | C16 | H162 | 108.0° | 109.5° |
| C17 | C16 | H163 | 107.9° | 109.4° |
| C16 | C17 | N10 | 121.3° | 109.5° |
| C16 | C17 | H171 | 108.0° | 109.4° |
| C16 | C17 | H172 | 108.0° | 109.5° |
| H161 | C16 | H162 | 108.0° | 109.5° |
| H161 | C16 | H163 | 108.0° | 109.4° |
| H162 | C16 | H163 | 101.9° | 109.5° |
| N10 | C17 | H171 | 107.9° | 109.4° |
| N10 | C17 | H172 | 107.9° | 109.5° |
| H171 | C17 | H172 | 101.9° | 109.4° |
| O8A | C18 | O8 | 123.9° | 120.0° |
| C18 | O8 | C19 | 119.3° | 120.0° |
| C20 | C19 | C21 | 116.0° | 109.5° |
| C20 | C19 | O8 | 102.2° | 109.5° |
| C20 | C19 | H19 | 109.1° | 109.5° |
| C19 | C20 | H201 | 116.0° | 109.5° |
| C19 | C20 | H202 | 109.8° | 109.5° |
| C19 | C20 | H203 | 109.8° | 109.5° |
| C21 | C19 | O8 | 105.9° | 109.5° |
| C21 | C19 | H19 | 105.5° | 109.5° |
| C19 | C21 | H211 | 116.0° | 109.5° |
| C19 | C21 | H212 | 109.8° | 109.5° |
| C19 | C21 | H213 | 109.8° | 109.4° |
| O8 | C19 | H19 | 118.6° | 109.5° |
| H201 | C20 | H202 | 109.9° | 109.5° |
| H201 | C20 | H203 | 109.8° | 109.5° |
| H202 | C20 | H203 | 100.4° | 109.5° |
| H211 | C21 | H212 | 109.8° | 109.5° |
| H211 | C21 | H213 | 109.9° | 109.5° |
| H212 | C21 | H213 | 100.4° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C2 | C1 | C6 | C7 | 179.2° | 179.6° |
| C1 | C2 | C3 | CL2 | 179.3° | 179.3° |
| C1 | C2 | C3 | C4 | 1.0° | 0.7° |
| C1 | C2 | C3 | H3 | 179.0° | 179.7° |
| C2 | C1 | C6 | C5 | 0.2° | 0.4° |
| C2 | C1 | C6 | H6 | 179.8° | 179.7° |
| C2 | C1 | C7 | C8 | 112.4° | 90.3° |
| C2 | C1 | C7 | C12 | 112.6° | 89.7° |
| C6 | C1 | C2 | C3 | 0.7° | 0.7° |
| C6 | C1 | C2 | CL2 | 178.6° | 180.0° |
| C1 | C6 | C5 | C4 | 0.6° | 0.1° |
| C1 | C6 | C5 | H6 | 180.0° | 179.9° |
| C1 | C6 | C5 | H5 | 179.4° | 179.9° |
| C6 | C1 | C7 | C8 | 68.4° | 90.1° |
| C6 | C1 | C7 | C12 | 66.5° | 90.0° |
| C7 | C1 | C2 | C3 | 179.9° | 179.7° |
| C7 | C1 | C2 | CL2 | 0.6° | 0.4° |
| C7 | C1 | C6 | C5 | 179.0° | 180.0° |
| C7 | C1 | C6 | H6 | 1.0° | 0.1° |
| C1 | C7 | C8 | C12 | 129.7° | 179.9° |
| C1 | C7 | C8 | C11 | 111.1° | 180.0° |
| C1 | C7 | C8 | C18 | 71.0° | 0.1° |
| C1 | C7 | C12 | C9 | 109.6° | 179.7° |
| C1 | C7 | C12 | C13 | 66.1° | 0.0° |
| C2 | C3 | C4 | H3 | 180.0° | 179.6° |
| C2 | C3 | C4 | C5 | 0.7° | 0.4° |
| C2 | C3 | C4 | H4 | 179.4° | 179.7° |
| CL2 | C2 | C3 | C4 | 178.3° | 180.0° |
| CL2 | C2 | C3 | H3 | 1.8° | 0.4° |
| C3 | C4 | C5 | H4 | 180.0° | 179.9° |
| C3 | C4 | C5 | C6 | 0.2° | 0.1° |
| C3 | C4 | C5 | H5 | 179.8° | 179.9° |
| H3 | C3 | C4 | C5 | 179.3° | 180.0° |
| H3 | C3 | C4 | H4 | 0.6° | 0.1° |
| C4 | C5 | C6 | H5 | 180.0° | 180.0° |
| C4 | C5 | C6 | H6 | 179.4° | 179.9° |
| H4 | C4 | C5 | C6 | 179.8° | 180.0° |
| H4 | C4 | C5 | H5 | 0.2° | 0.0° |
| H5 | C5 | C6 | H6 | 0.6° | 0.1° |
| C7 | C8 | C11 | C18 | 177.7° | 179.9° |
| C8 | C7 | C12 | C9 | 21.4° | 0.3° |
| C7 | C8 | C11 | C15 | 176.0° | 180.0° |
| C7 | C8 | C11 | N10 | 5.9° | 0.0° |
| C8 | C7 | C12 | C13 | 162.9° | 180.0° |
| C7 | C8 | C18 | O8A | 156.6° | 89.9° |
| C7 | C8 | C18 | O8 | 22.6° | 90.1° |
| C12 | C7 | C8 | C11 | 18.6° | 0.1° |
| C12 | C7 | C8 | C18 | 159.2° | 180.0° |
| C7 | C12 | C9 | C13 | 175.4° | 179.7° |
| C7 | C12 | C9 | C14 | 177.8° | 179.9° |
| C7 | C12 | C9 | N10 | 1.1° | 0.6° |
| C7 | C12 | C13 | O3A | 147.5° | 90.0° |
| C7 | C12 | C13 | O3B | 28.3° | 90.0° |
| C8 | C11 | N10 | C9 | 28.3° | 0.3° |
| C8 | C11 | C15 | N10 | 178.0° | 180.0° |
| C8 | C11 | C15 | H151 | 179.9° | 90.0° |
| C8 | C11 | C15 | H152 | 54.7° | 29.9° |
| C8 | C11 | C15 | H153 | 54.7° | 150.0° |
| C8 | C11 | N10 | C17 | 146.5° | 180.0° |
| C11 | C8 | C18 | O8A | 25.7° | 90.0° |
| C11 | C8 | C18 | O8 | 155.1° | 90.0° |
| C18 | C8 | C11 | C15 | 1.7° | 0.1° |
| C18 | C8 | C11 | N10 | 176.4° | 179.9° |
| C8 | C18 | O8A | O8 | 179.1° | 180.0° |
| C8 | C18 | O8 | C19 | 178.1° | 180.0° |
| C12 | C9 | C14 | N10 | 178.8° | 179.5° |
| C12 | C9 | N10 | C11 | 25.7° | 0.5° |
| C9 | C12 | C13 | O3A | 27.8° | 90.2° |
| C9 | C12 | C13 | O3B | 156.3° | 89.7° |
| C12 | C9 | C14 | O4A | 105.5° | 94.0° |
| C12 | C9 | C14 | O4B | 73.4° | 86.1° |
| C12 | C9 | N10 | C17 | 149.1° | 179.7° |
| C14 | C9 | N10 | C11 | 155.5° | 180.0° |
| C14 | C9 | C12 | C13 | 2.4° | 0.2° |
| C9 | C14 | O4A | O4B | 178.6° | 179.9° |
| C14 | C9 | N10 | C17 | 29.7° | 0.2° |
| C9 | C14 | O4B | HOB4 | 180.0° | 14.1° |
| C9 | N10 | C11 | C15 | 153.4° | 179.8° |
| C9 | N10 | C11 | C17 | 174.8° | 179.7° |
| N10 | C9 | C12 | C13 | 176.5° | 179.7° |
| N10 | C9 | C14 | O4A | 75.7° | 86.5° |
| N10 | C9 | C14 | O4B | 105.4° | 93.4° |
| C9 | N10 | C17 | C16 | 85.5° | 91.1° |
| C9 | N10 | C17 | H171 | 39.8° | 149.0° |
| C9 | N10 | C17 | H172 | 149.2° | 29.0° |
| C11 | C15 | H151 | H152 | 125.3° | 120.0° |
| C11 | C15 | H151 | H153 | 125.2° | 119.9° |
| C11 | C15 | H152 | H153 | 110.8° | 120.0° |
| C15 | C11 | N10 | C17 | 31.8° | 0.0° |
| N10 | C11 | C15 | H151 | 2.0° | 90.0° |
| N10 | C11 | C15 | H152 | 123.3° | 150.0° |
| N10 | C11 | C15 | H153 | 127.2° | 29.9° |
| C11 | N10 | C17 | C16 | 89.7° | 89.2° |
| C11 | N10 | C17 | H171 | 145.1° | 30.8° |
| C11 | N10 | C17 | H172 | 35.6° | 150.7° |
| C12 | C13 | O3A | O3B | 176.0° | 180.0° |
| C12 | C13 | O3B | HOB3 | 180.0° | 30.9° |
| O3A | C13 | O3B | HOB3 | 3.7° | 149.2° |
| O4A | C14 | O4B | HOB4 | 1.3° | 166.0° |
| H151 | C15 | H152 | H153 | 110.8° | 120.0° |
| C17 | C16 | H161 | H162 | 125.3° | 120.1° |
| C17 | C16 | H161 | H163 | 125.2° | 119.9° |
| C17 | C16 | H162 | H163 | 113.5° | 120.0° |
| C16 | C17 | N10 | H171 | 125.3° | 120.0° |
| C16 | C17 | N10 | H172 | 125.3° | 120.1° |
| C16 | C17 | H171 | H172 | 113.7° | 120.0° |
| H161 | C16 | H162 | H163 | 113.6° | 119.9° |
| H161 | C16 | C17 | N10 | 180.0° | 180.0° |
| H161 | C16 | C17 | H171 | 54.8° | 60.0° |
| H161 | C16 | C17 | H172 | 54.7° | 59.9° |
| H162 | C16 | C17 | N10 | 54.7° | 59.9° |
| H162 | C16 | C17 | H171 | 70.5° | 60.0° |
| H162 | C16 | C17 | H172 | 179.9° | 180.0° |
| H163 | C16 | C17 | N10 | 54.7° | 60.1° |
| H163 | C16 | C17 | H171 | 180.0° | 179.9° |
| H163 | C16 | C17 | H172 | 70.5° | 60.0° |
| N10 | C17 | H171 | H172 | 113.5° | 120.0° |
| O8A | C18 | O8 | C19 | 2.7° | 0.0° |
| C18 | O8 | C19 | C20 | 87.7° | 90.0° |
| C18 | O8 | C19 | C21 | 150.5° | 150.0° |
| C18 | O8 | C19 | H19 | 32.3° | 30.0° |
| C20 | C19 | C21 | O8 | 112.5° | 120.0° |
| C20 | C19 | C21 | H19 | 120.9° | 120.0° |
| C20 | C19 | O8 | H19 | 119.9° | 120.0° |
| C19 | C20 | H201 | H202 | 125.3° | 120.0° |
| C19 | C20 | H201 | H203 | 125.2° | 120.0° |
| C19 | C20 | H202 | H203 | 115.6° | 120.0° |
| C20 | C19 | C21 | H211 | 180.0° | 180.0° |
| C20 | C19 | C21 | H212 | 54.8° | 60.0° |
| C20 | C19 | C21 | H213 | 54.7° | 60.0° |
| C21 | C19 | O8 | H19 | 118.2° | 120.0° |
| C21 | C19 | C20 | H201 | 180.0° | 60.0° |
| C21 | C19 | C20 | H202 | 54.7° | 180.0° |
| C21 | C19 | C20 | H203 | 54.8° | 60.0° |
| C19 | C21 | H211 | H212 | 125.2° | 120.0° |
| C19 | C21 | H211 | H213 | 125.3° | 120.0° |
| C19 | C21 | H212 | H213 | 115.7° | 119.9° |
| O8 | C19 | C20 | H201 | 65.4° | 180.0° |
| O8 | C19 | C20 | H202 | 59.9° | 60.0° |
| O8 | C19 | C20 | H203 | 169.4° | 60.0° |
| O8 | C19 | C21 | H211 | 67.5° | 60.0° |
| O8 | C19 | C21 | H212 | 167.3° | 180.0° |
| O8 | C19 | C21 | H213 | 57.8° | 60.0° |
| H19 | C19 | C20 | H201 | 61.0° | 60.0° |
| H19 | C19 | C20 | H202 | 173.7° | 60.0° |
| H19 | C19 | C20 | H203 | 64.2° | 180.0° |
| H19 | C19 | C21 | H211 | 59.1° | 60.0° |
| H19 | C19 | C21 | H212 | 66.1° | 60.0° |
| H19 | C19 | C21 | H213 | 175.6° | 180.0° |
| H201 | C20 | H202 | H203 | 115.7° | 120.0° |
| H211 | C21 | H212 | H213 | 115.7° | 120.1° |
