A1BIR
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| CL | C9 | sing | 1.74Å | 1.74Å | |
| C9 | C10 | doub | 1.38Å | 1.38Å | Aromatic |
| C9 | C8 | sing | 1.38Å | 1.38Å | Aromatic |
| C10 | C5 | sing | 1.39Å | 1.40Å | Aromatic |
| C4 | N | sing | 1.49Å | 1.46Å | |
| C4 | C3 | sing | 1.53Å | 1.54Å | |
| C8 | C7 | doub | 1.38Å | 1.38Å | Aromatic |
| C | N | sing | 1.47Å | 1.48Å | |
| C5 | C3 | sing | 1.48Å | 1.52Å | |
| C5 | C6 | doub | 1.39Å | 1.39Å | Aromatic |
| N | C1 | sing | 1.48Å | 1.45Å | |
| C3 | C2 | sing | 1.53Å | 1.58Å | |
| C7 | C6 | sing | 1.39Å | 1.39Å | Aromatic |
| C6 | O | sing | 1.34Å | 1.39Å | |
| C1 | C2 | sing | 1.56Å | 1.54Å | |
| C2 | C16 | sing | 1.51Å | 1.52Å | |
| O | C11 | sing | 1.35Å | 1.39Å | |
| C16 | C11 | doub | 1.37Å | 1.39Å | Aromatic |
| C16 | C15 | sing | 1.40Å | 1.39Å | Aromatic |
| C11 | C12 | sing | 1.40Å | 1.38Å | Aromatic |
| C15 | C14 | doub | 1.38Å | 1.38Å | Aromatic |
| C12 | C13 | doub | 1.37Å | 1.38Å | Aromatic |
| C14 | C13 | sing | 1.38Å | 1.38Å | Aromatic |
| C8 | H1 | sing | 1.08Å | 1.08Å | |
| C2 | H2 | sing | 1.09Å | 1.10Å | |
| C4 | H3 | sing | 1.09Å | 1.10Å | |
| C4 | H4 | sing | 1.09Å | 1.10Å | |
| C | H6 | sing | 1.09Å | 1.10Å | |
| C | H7 | sing | 1.09Å | 1.10Å | |
| C | H8 | sing | 1.09Å | 1.10Å | |
| C1 | H9 | sing | 1.09Å | 1.10Å | |
| C1 | H10 | sing | 1.09Å | 1.10Å | |
| C3 | H11 | sing | 1.09Å | 1.10Å | |
| C7 | H12 | sing | 1.08Å | 1.08Å | |
| C10 | H13 | sing | 1.08Å | 1.08Å | |
| C12 | H14 | sing | 1.08Å | 1.08Å | |
| C13 | H15 | sing | 1.08Å | 1.08Å | |
| C14 | H16 | sing | 1.08Å | 1.08Å | |
| C15 | H17 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| CL | C9 | C10 | 119.0° | 119.9° |
| CL | C9 | C8 | 119.3° | 119.8° |
| C10 | C9 | C8 | 121.8° | 120.3° |
| C9 | C10 | C5 | 119.9° | 120.5° |
| C9 | C10 | H13 | 120.0° | 119.7° |
| C9 | C8 | C7 | 119.2° | 119.7° |
| C9 | C8 | H1 | 120.4° | 120.2° |
| C10 | C5 | C3 | 123.7° | 120.6° |
| C10 | C5 | C6 | 117.7° | 119.0° |
| C5 | C10 | H13 | 120.1° | 119.8° |
| N | C4 | C3 | 102.0° | 102.9° |
| C4 | N | C | 114.0° | 111.0° |
| C4 | N | C1 | 105.7° | 108.5° |
| N | C4 | H3 | 111.3° | 110.7° |
| N | C4 | H4 | 111.3° | 110.8° |
| C4 | C3 | C5 | 113.1° | 116.9° |
| C4 | C3 | C2 | 103.4° | 103.2° |
| C3 | C4 | H3 | 111.3° | 110.7° |
| C3 | C4 | H4 | 111.3° | 110.7° |
| C4 | C3 | H11 | 105.4° | 107.2° |
| C8 | C7 | C6 | 119.2° | 120.1° |
| C7 | C8 | H1 | 120.4° | 120.1° |
| C8 | C7 | H12 | 120.4° | 119.9° |
| C | N | C1 | 114.0° | 111.0° |
| N | C | H6 | 109.5° | 109.5° |
| N | C | H7 | 109.4° | 109.5° |
| N | C | H8 | 109.4° | 109.5° |
| C3 | C5 | C6 | 118.5° | 120.4° |
| C5 | C3 | C2 | 123.0° | 115.1° |
| C5 | C3 | H11 | 105.6° | 107.4° |
| C5 | C6 | C7 | 122.0° | 120.4° |
| C5 | C6 | O | 119.4° | 118.3° |
| N | C1 | C2 | 100.6° | 106.4° |
| N | C1 | H9 | 111.6° | 110.1° |
| N | C1 | H10 | 111.6° | 110.1° |
| C3 | C2 | C1 | 104.5° | 100.0° |
| C3 | C2 | C16 | 118.1° | 114.3° |
| C3 | C2 | H2 | 104.9° | 112.8° |
| C2 | C3 | H11 | 104.9° | 106.5° |
| C7 | C6 | O | 118.5° | 121.3° |
| C6 | C7 | H12 | 120.4° | 120.0° |
| C6 | O | C11 | 112.2° | 122.8° |
| C1 | C2 | C16 | 117.2° | 103.9° |
| C1 | C2 | H2 | 105.4° | 112.7° |
| C2 | C1 | H9 | 111.6° | 110.1° |
| C2 | C1 | H10 | 111.6° | 110.1° |
| C2 | C16 | C11 | 119.8° | 126.7° |
| C2 | C16 | C15 | 122.2° | 114.1° |
| C16 | C2 | H2 | 105.5° | 112.1° |
| O | C11 | C16 | 121.7° | 126.7° |
| O | C11 | C12 | 116.8° | 114.1° |
| C11 | C16 | C15 | 117.7° | 119.2° |
| C16 | C11 | C12 | 121.6° | 119.2° |
| C16 | C15 | C14 | 121.0° | 121.4° |
| C16 | C15 | H17 | 119.5° | 119.3° |
| C11 | C12 | C13 | 119.4° | 121.2° |
| C11 | C12 | H14 | 120.3° | 119.4° |
| C15 | C14 | C13 | 120.1° | 119.5° |
| C15 | C14 | H16 | 119.9° | 120.3° |
| C14 | C15 | H17 | 119.5° | 119.3° |
| C12 | C13 | C14 | 120.2° | 119.5° |
| C13 | C12 | H14 | 120.3° | 119.4° |
| C12 | C13 | H15 | 119.9° | 120.3° |
| C14 | C13 | H15 | 119.9° | 120.3° |
| C13 | C14 | H16 | 119.9° | 120.2° |
| H3 | C4 | H4 | 109.5° | 110.8° |
| H6 | C | H7 | 109.5° | 109.4° |
| H6 | C | H8 | 109.5° | 109.4° |
| H7 | C | H8 | 109.5° | 109.5° |
| H9 | C1 | H10 | 109.4° | 110.1° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| CL | C9 | C10 | C8 | 179.7° | 180.0° |
| CL | C9 | C10 | C5 | 179.1° | 180.0° |
| CL | C9 | C8 | C7 | 178.8° | 179.8° |
| CL | C9 | C8 | H1 | 1.2° | 0.5° |
| CL | C9 | C10 | H13 | 0.9° | 0.0° |
| C9 | C10 | C5 | H13 | 180.0° | 180.0° |
| C10 | C9 | C8 | C7 | 1.0° | 0.2° |
| C9 | C10 | C5 | C3 | 174.8° | 179.9° |
| C9 | C10 | C5 | C6 | 2.2° | 0.7° |
| C10 | C9 | C8 | H1 | 179.0° | 179.5° |
| C8 | C9 | C10 | C5 | 1.2° | 0.0° |
| C9 | C8 | C7 | H1 | 180.0° | 179.7° |
| C9 | C8 | C7 | C6 | 2.0° | 0.3° |
| C9 | C8 | C7 | H12 | 178.0° | 179.7° |
| C8 | C9 | C10 | H13 | 178.8° | 180.0° |
| C10 | C5 | C3 | C4 | 6.8° | 125.0° |
| C10 | C5 | C3 | C6 | 177.0° | 179.4° |
| C10 | C5 | C3 | C2 | 132.1° | 113.7° |
| C10 | C5 | C6 | C7 | 1.1° | 1.3° |
| C10 | C5 | C6 | O | 178.2° | 178.4° |
| C10 | C5 | C3 | H11 | 107.9° | 4.7° |
| N | C4 | C3 | H3 | 118.7° | 118.3° |
| N | C4 | C3 | H4 | 118.8° | 118.4° |
| C4 | N | C | C1 | 121.5° | 120.8° |
| N | C4 | C3 | C5 | 160.7° | 168.3° |
| N | C4 | C3 | C2 | 25.4° | 40.9° |
| C4 | N | C1 | C2 | 48.4° | 3.7° |
| N | C4 | H3 | H4 | 123.5° | 123.3° |
| C4 | N | C | H6 | 180.0° | 60.0° |
| C4 | N | C | H7 | 60.0° | 180.0° |
| C4 | N | C | H8 | 60.0° | 60.0° |
| C4 | N | C1 | H9 | 166.9° | 123.0° |
| C4 | N | C1 | H10 | 70.2° | 115.5° |
| N | C4 | C3 | H11 | 84.4° | 71.3° |
| C3 | C4 | N | C | 173.2° | 144.9° |
| C4 | C3 | C5 | C2 | 125.3° | 121.3° |
| C4 | C3 | C5 | H11 | 114.7° | 120.3° |
| C4 | C3 | C5 | C6 | 170.1° | 54.4° |
| C3 | C4 | N | C1 | 47.2° | 22.6° |
| C4 | C3 | C2 | H11 | 110.2° | 112.7° |
| C4 | C3 | C2 | C1 | 2.5° | 42.0° |
| C4 | C3 | C2 | C16 | 134.8° | 68.3° |
| C4 | C3 | C2 | H2 | 108.1° | 162.0° |
| C3 | C4 | H3 | H4 | 123.5° | 123.2° |
| C8 | C7 | C6 | C5 | 0.9° | 1.1° |
| C8 | C7 | C6 | H12 | 180.0° | 179.9° |
| C8 | C7 | C6 | O | 176.1° | 178.6° |
| C | N | C1 | C2 | 174.4° | 118.5° |
| C | N | C4 | H3 | 54.5° | 26.6° |
| C | N | C4 | H4 | 68.0° | 96.7° |
| N | C | H6 | H7 | 120.0° | 120.0° |
| N | C | H6 | H8 | 120.0° | 120.1° |
| N | C | H7 | H8 | 119.9° | 120.1° |
| C | N | C1 | H9 | 67.0° | 0.7° |
| C | N | C1 | H10 | 55.9° | 122.3° |
| C5 | C3 | C2 | H11 | 120.3° | 118.9° |
| C3 | C5 | C6 | C7 | 176.0° | 179.3° |
| C3 | C5 | C6 | O | 1.1° | 1.0° |
| C5 | C3 | C2 | C1 | 127.0° | 170.4° |
| C5 | C3 | C2 | C16 | 5.3° | 60.1° |
| C5 | C3 | C2 | H2 | 122.4° | 69.6° |
| C5 | C3 | C4 | H3 | 41.9° | 49.9° |
| C5 | C3 | C4 | H4 | 80.5° | 73.3° |
| C3 | C5 | C10 | H13 | 5.2° | 0.1° |
| C6 | C5 | C3 | C2 | 44.9° | 66.9° |
| C5 | C6 | C7 | O | 177.1° | 179.7° |
| C5 | C6 | O | C11 | 77.6° | 64.9° |
| C6 | C5 | C3 | H11 | 75.2° | 174.7° |
| C5 | C6 | C7 | H12 | 179.1° | 179.0° |
| C6 | C5 | C10 | H13 | 177.8° | 179.3° |
| N | C1 | C2 | C3 | 29.5° | 28.3° |
| N | C1 | C2 | H9 | 118.6° | 119.2° |
| N | C1 | C2 | H10 | 118.5° | 119.2° |
| N | C1 | C2 | C16 | 162.3° | 90.0° |
| N | C1 | C2 | H2 | 80.8° | 148.4° |
| C1 | N | C4 | H3 | 71.6° | 95.7° |
| C1 | N | C4 | H4 | 166.0° | 141.0° |
| C1 | N | C | H6 | 58.5° | 60.8° |
| C1 | N | C | H7 | 178.5° | 59.2° |
| C1 | N | C | H8 | 61.5° | 179.2° |
| N | C1 | H9 | H10 | 124.1° | 121.5° |
| C3 | C2 | C1 | C16 | 132.8° | 118.3° |
| C3 | C2 | C1 | H2 | 110.3° | 120.0° |
| C3 | C2 | C16 | H2 | 116.8° | 130.0° |
| C3 | C2 | C16 | C11 | 43.1° | 10.7° |
| C3 | C2 | C16 | C15 | 142.8° | 169.4° |
| C2 | C3 | C4 | H3 | 93.3° | 77.4° |
| C2 | C3 | C4 | H4 | 144.2° | 159.3° |
| C3 | C2 | C1 | H9 | 148.0° | 147.6° |
| C3 | C2 | C1 | H10 | 89.1° | 90.9° |
| C7 | C6 | O | C11 | 99.6° | 115.5° |
| C6 | C7 | C8 | H1 | 178.0° | 180.0° |
| C6 | O | C11 | C16 | 70.7° | 50.0° |
| C6 | O | C11 | C12 | 108.3° | 130.2° |
| O | C6 | C7 | H12 | 3.9° | 1.3° |
| C1 | C2 | C16 | H2 | 116.8° | 122.0° |
| C1 | C2 | C16 | C11 | 169.5° | 118.7° |
| C1 | C2 | C16 | C15 | 16.4° | 61.5° |
| C2 | C1 | H9 | H10 | 124.1° | 121.5° |
| C1 | C2 | C3 | H11 | 112.7° | 70.7° |
| C2 | C16 | C11 | O | 10.2° | 1.4° |
| C2 | C16 | C11 | C15 | 174.3° | 179.8° |
| C2 | C16 | C11 | C12 | 171.0° | 178.9° |
| C2 | C16 | C15 | C14 | 172.0° | 179.3° |
| C16 | C2 | C1 | H9 | 79.1° | 29.2° |
| C16 | C2 | C1 | H10 | 43.7° | 150.8° |
| C16 | C2 | C3 | H11 | 115.0° | 179.0° |
| C2 | C16 | C15 | H17 | 8.0° | 0.7° |
| O | C11 | C16 | C12 | 178.9° | 179.7° |
| O | C11 | C16 | C15 | 175.5° | 178.8° |
| O | C11 | C12 | C13 | 176.5° | 179.1° |
| O | C11 | C12 | H14 | 3.5° | 0.9° |
| C11 | C16 | C15 | C14 | 2.1° | 0.6° |
| C16 | C11 | C12 | C13 | 2.4° | 0.7° |
| C11 | C16 | C2 | H2 | 73.6° | 119.3° |
| C16 | C11 | C12 | H14 | 177.6° | 179.3° |
| C11 | C16 | C15 | H17 | 177.9° | 179.4° |
| C15 | C16 | C11 | C12 | 3.3° | 1.0° |
| C16 | C15 | C14 | H17 | 180.0° | 180.0° |
| C16 | C15 | C14 | C13 | 0.0° | 0.1° |
| C15 | C16 | C2 | H2 | 100.4° | 60.5° |
| C16 | C15 | C14 | H16 | 179.9° | 179.8° |
| C11 | C12 | C13 | H14 | 180.0° | 180.0° |
| C11 | C12 | C13 | C14 | 0.1° | 0.0° |
| C11 | C12 | C13 | H15 | 179.9° | 180.0° |
| C15 | C14 | C13 | C12 | 1.1° | 0.3° |
| C15 | C14 | C13 | H16 | 180.0° | 179.9° |
| C15 | C14 | C13 | H15 | 178.9° | 179.6° |
| C12 | C13 | C14 | H15 | 180.0° | 180.0° |
| C12 | C13 | C14 | H16 | 178.9° | 179.6° |
| C14 | C13 | C12 | H14 | 179.9° | 180.0° |
| C13 | C14 | C15 | H17 | 180.0° | 179.9° |
| H1 | C8 | C7 | H12 | 2.0° | 0.0° |
| H2 | C2 | C1 | H9 | 37.8° | 92.4° |
| H2 | C2 | C1 | H10 | 160.7° | 29.2° |
| H2 | C2 | C3 | H11 | 2.1° | 49.3° |
| H3 | C4 | C3 | H11 | 156.8° | 170.4° |
| H4 | C4 | C3 | H11 | 34.3° | 47.1° |
| H6 | C | H7 | H8 | 120.0° | 119.9° |
| H14 | C12 | C13 | H15 | 0.1° | 0.0° |
| H15 | C13 | C14 | H16 | 1.1° | 0.5° |
| H16 | C14 | C15 | H17 | 0.1° | 0.2° |
