2BI
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C16 | C14 | sing | 1.51Å | 1.47Å | |
| C14 | O13 | sing | 1.34Å | 1.36Å | Aromatic |
| C14 | C15 | doub | 1.35Å | 1.37Å | Aromatic |
| O13 | N12 | sing | 1.21Å | 1.39Å | Aromatic |
| C15 | C11 | sing | 1.42Å | 1.41Å | Aromatic |
| CL9 | C5 | sing | 1.74Å | 1.73Å | |
| CL8 | C4 | sing | 1.74Å | 1.73Å | |
| N12 | C11 | doub | 1.31Å | 1.34Å | Aromatic |
| C5 | C4 | doub | 1.38Å | 1.40Å | Aromatic |
| C5 | C6 | sing | 1.38Å | 1.40Å | Aromatic |
| C11 | N10 | sing | 1.39Å | 1.38Å | |
| C4 | C3 | sing | 1.38Å | 1.40Å | Aromatic |
| C6 | C1 | doub | 1.38Å | 1.40Å | Aromatic |
| O8 | S7 | doub | 1.42Å | 1.45Å | |
| C3 | C2 | doub | 1.38Å | 1.40Å | Aromatic |
| C1 | C2 | sing | 1.38Å | 1.40Å | Aromatic |
| C1 | S7 | sing | 1.76Å | 1.77Å | |
| C2 | CL7 | sing | 1.74Å | 1.73Å | |
| N10 | S7 | sing | 1.66Å | 1.65Å | |
| S7 | O9 | doub | 1.42Å | 1.46Å | |
| C3 | H1 | sing | 1.08Å | 1.08Å | |
| C6 | H2 | sing | 1.08Å | 1.08Å | |
| N10 | H3 | sing | 0.97Å | 1.00Å | |
| C15 | H4 | sing | 1.08Å | 1.08Å | |
| C16 | H5 | sing | 1.09Å | 1.10Å | |
| C16 | H6 | sing | 1.09Å | 1.10Å | |
| C16 | H7 | sing | 1.09Å | 1.10Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C16 | C14 | O13 | 116.4° | 126.7° |
| C16 | C14 | C15 | 134.3° | 126.7° |
| C14 | C16 | H5 | 109.5° | 109.5° |
| C14 | C16 | H6 | 109.5° | 109.5° |
| C14 | C16 | H7 | 109.5° | 109.5° |
| O13 | C14 | C15 | 109.2° | 106.6° |
| C14 | O13 | N12 | 109.2° | 111.8° |
| C14 | C15 | C11 | 104.8° | 103.9° |
| C14 | C15 | H4 | 127.6° | 128.1° |
| O13 | N12 | C11 | 105.7° | 111.5° |
| C15 | C11 | N12 | 111.1° | 106.2° |
| C15 | C11 | N10 | 128.4° | 126.9° |
| C11 | C15 | H4 | 127.6° | 128.0° |
| CL9 | C5 | C4 | 122.3° | 120.0° |
| CL9 | C5 | C6 | 117.8° | 120.0° |
| CL8 | C4 | C5 | 122.4° | 120.0° |
| CL8 | C4 | C3 | 117.8° | 120.0° |
| N12 | C11 | N10 | 120.5° | 126.9° |
| C4 | C5 | C6 | 119.9° | 120.0° |
| C5 | C4 | C3 | 119.8° | 120.0° |
| C5 | C6 | C1 | 120.3° | 120.0° |
| C5 | C6 | H2 | 119.9° | 120.0° |
| C11 | N10 | S7 | 124.8° | 120.0° |
| C11 | N10 | H3 | 105.5° | 120.0° |
| C4 | C3 | C2 | 120.5° | 120.0° |
| C4 | C3 | H1 | 119.8° | 120.0° |
| C6 | C1 | C2 | 119.9° | 120.0° |
| C6 | C1 | S7 | 118.4° | 120.0° |
| C1 | C6 | H2 | 119.8° | 120.0° |
| O8 | S7 | C1 | 108.2° | 106.4° |
| O8 | S7 | N10 | 109.9° | 106.4° |
| O8 | S7 | O9 | 119.0° | 123.2° |
| C3 | C2 | C1 | 119.6° | 120.0° |
| C3 | C2 | CL7 | 116.2° | 120.0° |
| C2 | C3 | H1 | 119.8° | 120.0° |
| C2 | C1 | S7 | 121.7° | 120.0° |
| C1 | C2 | CL7 | 124.2° | 120.0° |
| C1 | S7 | N10 | 103.6° | 107.2° |
| C1 | S7 | O9 | 107.9° | 106.4° |
| N10 | S7 | O9 | 107.2° | 106.4° |
| S7 | N10 | H3 | 105.5° | 120.0° |
| H5 | C16 | H6 | 109.4° | 109.5° |
| H5 | C16 | H7 | 109.5° | 109.4° |
| H6 | C16 | H7 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C16 | C14 | O13 | C15 | 179.9° | 179.8° |
| C16 | C14 | O13 | N12 | 179.9° | 180.0° |
| C16 | C14 | C15 | C11 | 179.9° | 179.9° |
| C16 | C14 | C15 | H4 | 0.1° | 0.3° |
| C14 | C16 | H5 | H6 | 120.0° | 120.0° |
| C14 | C16 | H5 | H7 | 120.0° | 120.0° |
| C14 | C16 | H6 | H7 | 120.0° | 120.0° |
| O13 | C14 | C15 | C11 | 0.0° | 0.4° |
| C14 | O13 | N12 | C11 | 0.0° | 0.0° |
| O13 | C14 | C15 | H4 | 180.0° | 180.0° |
| O13 | C14 | C16 | H5 | 0.0° | 0.0° |
| O13 | C14 | C16 | H6 | 120.0° | 120.0° |
| O13 | C14 | C16 | H7 | 120.0° | 120.0° |
| C15 | C14 | O13 | N12 | 0.0° | 0.3° |
| C14 | C15 | C11 | H4 | 180.0° | 179.6° |
| C14 | C15 | C11 | N12 | 0.0° | 0.4° |
| C14 | C15 | C11 | N10 | 179.8° | 179.8° |
| C15 | C14 | C16 | H5 | 179.9° | 179.7° |
| C15 | C14 | C16 | H6 | 60.1° | 59.7° |
| C15 | C14 | C16 | H7 | 59.8° | 60.3° |
| O13 | N12 | C11 | C15 | 0.0° | 0.2° |
| O13 | N12 | C11 | N10 | 179.9° | 180.0° |
| C15 | C11 | N12 | N10 | 179.8° | 179.8° |
| C15 | C11 | N10 | S7 | 17.9° | 175.2° |
| C15 | C11 | N10 | H3 | 104.2° | 4.8° |
| CL9 | C5 | C4 | CL8 | 0.1° | 0.0° |
| CL9 | C5 | C4 | C6 | 179.9° | 179.8° |
| CL9 | C5 | C4 | C3 | 180.0° | 180.0° |
| CL9 | C5 | C6 | C1 | 179.9° | 179.7° |
| CL9 | C5 | C6 | H2 | 0.1° | 0.2° |
| CL8 | C4 | C5 | C3 | 179.9° | 180.0° |
| CL8 | C4 | C5 | C6 | 179.9° | 179.8° |
| CL8 | C4 | C3 | C2 | 180.0° | 180.0° |
| CL8 | C4 | C3 | H1 | 0.0° | 0.0° |
| N12 | C11 | N10 | S7 | 161.9° | 5.0° |
| N12 | C11 | N10 | H3 | 76.0° | 174.9° |
| N12 | C11 | C15 | H4 | 180.0° | 180.0° |
| C4 | C5 | C6 | C1 | 0.3° | 0.5° |
| C5 | C4 | C3 | C2 | 0.1° | 0.1° |
| C5 | C4 | C3 | H1 | 179.9° | 180.0° |
| C4 | C5 | C6 | H2 | 179.7° | 180.0° |
| C6 | C5 | C4 | C3 | 0.2° | 0.2° |
| C5 | C6 | C1 | H2 | 180.0° | 179.5° |
| C5 | C6 | C1 | C2 | 0.3° | 0.5° |
| C5 | C6 | C1 | S7 | 179.2° | 179.7° |
| C11 | N10 | S7 | O8 | 35.2° | 177.1° |
| C11 | N10 | S7 | C1 | 80.2° | 63.5° |
| C11 | N10 | S7 | H3 | 122.1° | 179.9° |
| C11 | N10 | S7 | O9 | 165.8° | 49.9° |
| N10 | C11 | C15 | H4 | 0.2° | 0.2° |
| C4 | C3 | C2 | H1 | 180.0° | 179.9° |
| C4 | C3 | C2 | C1 | 0.2° | 0.1° |
| C4 | C3 | C2 | CL7 | 179.1° | 180.0° |
| C6 | C1 | S7 | O8 | 112.9° | 130.9° |
| C6 | C1 | C2 | C3 | 0.3° | 0.2° |
| C6 | C1 | C2 | S7 | 178.8° | 179.8° |
| C6 | C1 | C2 | CL7 | 179.2° | 179.8° |
| C6 | C1 | S7 | N10 | 3.7° | 115.6° |
| C6 | C1 | S7 | O9 | 117.2° | 2.1° |
| O8 | S7 | C1 | C2 | 68.3° | 49.4° |
| O8 | S7 | C1 | N10 | 116.6° | 113.6° |
| O8 | S7 | C1 | O9 | 129.9° | 132.9° |
| O8 | S7 | N10 | O9 | 130.7° | 133.0° |
| O8 | S7 | N10 | H3 | 86.9° | 2.8° |
| C3 | C2 | C1 | CL7 | 178.9° | 180.0° |
| C3 | C2 | C1 | S7 | 179.1° | 180.0° |
| C2 | C1 | S7 | N10 | 175.1° | 64.2° |
| C2 | C1 | S7 | O9 | 61.6° | 177.7° |
| C1 | C2 | C3 | H1 | 179.8° | 180.0° |
| C2 | C1 | C6 | H2 | 179.7° | 180.0° |
| S7 | C1 | C2 | CL7 | 2.1° | 0.0° |
| C1 | S7 | N10 | O9 | 114.0° | 113.5° |
| S7 | C1 | C6 | H2 | 0.8° | 0.2° |
| C1 | S7 | N10 | H3 | 157.7° | 116.4° |
| CL7 | C2 | C3 | H1 | 0.9° | 0.0° |
| O9 | S7 | N10 | H3 | 43.8° | 130.1° |
| H5 | C16 | H6 | H7 | 120.0° | 120.0° |
