94Y
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| N7 | C11 | sing | 1.32Å | 1.37Å | Aromatic |
| N7 | C2 | doub | 1.30Å | 1.31Å | Aromatic |
| N6 | C2 | sing | 1.39Å | 1.38Å | |
| N6 | C5 | sing | 1.35Å | 1.40Å | |
| C18 | C17 | doub | 1.38Å | 1.38Å | Aromatic |
| C18 | C15 | sing | 1.38Å | 1.38Å | Aromatic |
| C17 | C8 | sing | 1.38Å | 1.38Å | Aromatic |
| C11 | C9 | doub | 1.34Å | 1.34Å | Aromatic |
| N3 | C5 | sing | 1.35Å | 1.35Å | |
| N3 | S1 | sing | 1.66Å | 1.63Å | |
| C2 | S4 | sing | 1.71Å | 1.72Å | Aromatic |
| O14 | S1 | doub | 1.42Å | 1.43Å | |
| C5 | O16 | doub | 1.22Å | 1.22Å | |
| CL21 | C15 | sing | 1.74Å | 1.76Å | |
| C15 | C12 | doub | 1.38Å | 1.39Å | Aromatic |
| C8 | S1 | sing | 1.76Å | 1.77Å | |
| C8 | C10 | doub | 1.38Å | 1.39Å | Aromatic |
| S1 | O13 | doub | 1.42Å | 1.43Å | |
| C9 | S4 | sing | 1.76Å | 1.71Å | Aromatic |
| C9 | BR1 | sing | 1.89Å | 1.87Å | |
| C12 | C10 | sing | 1.38Å | 1.39Å | Aromatic |
| C12 | CL20 | sing | 1.74Å | 1.74Å | |
| C10 | H1 | sing | 1.08Å | 1.08Å | |
| C11 | H2 | sing | 1.08Å | 1.08Å | |
| C17 | H3 | sing | 1.08Å | 1.08Å | |
| C18 | H4 | sing | 1.08Å | 1.08Å | |
| N3 | H5 | sing | 0.97Å | 1.00Å | |
| N6 | H6 | sing | 0.97Å | 1.00Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C11 | N7 | C2 | 109.8° | 116.9° |
| N7 | C11 | C9 | 114.9° | 114.5° |
| N7 | C11 | H2 | 122.5° | 122.8° |
| N7 | C2 | N6 | 120.8° | 125.0° |
| N7 | C2 | S4 | 115.6° | 110.1° |
| C2 | N6 | C5 | 123.9° | 119.9° |
| N6 | C2 | S4 | 123.4° | 124.9° |
| C2 | N6 | H6 | 118.1° | 120.1° |
| N6 | C5 | N3 | 116.8° | 120.0° |
| N6 | C5 | O16 | 123.4° | 120.0° |
| C5 | N6 | H6 | 118.0° | 120.0° |
| C17 | C18 | C15 | 120.3° | 120.0° |
| C18 | C17 | C8 | 119.7° | 120.0° |
| C18 | C17 | H3 | 120.1° | 119.9° |
| C17 | C18 | H4 | 119.9° | 120.0° |
| C18 | C15 | CL21 | 119.0° | 120.0° |
| C18 | C15 | C12 | 120.0° | 120.0° |
| C15 | C18 | H4 | 119.8° | 120.0° |
| C17 | C8 | S1 | 119.5° | 120.0° |
| C17 | C8 | C10 | 120.8° | 120.1° |
| C8 | C17 | H3 | 120.2° | 120.0° |
| C11 | C9 | S4 | 111.9° | 108.1° |
| C11 | C9 | BR1 | 128.1° | 125.9° |
| C9 | C11 | H2 | 122.6° | 122.8° |
| C5 | N3 | S1 | 125.3° | 120.0° |
| N3 | C5 | O16 | 119.7° | 120.0° |
| C5 | N3 | H5 | 117.3° | 120.0° |
| N3 | S1 | O14 | 103.9° | 106.4° |
| N3 | S1 | C8 | 108.5° | 107.2° |
| N3 | S1 | O13 | 108.1° | 106.4° |
| S1 | N3 | H5 | 117.4° | 120.0° |
| C2 | S4 | C9 | 87.7° | 90.3° |
| O14 | S1 | C8 | 108.1° | 106.4° |
| O14 | S1 | O13 | 119.2° | 123.2° |
| CL21 | C15 | C12 | 121.0° | 120.0° |
| C15 | C12 | C10 | 120.3° | 119.9° |
| C15 | C12 | CL20 | 120.3° | 120.1° |
| S1 | C8 | C10 | 119.5° | 120.0° |
| C8 | S1 | O13 | 108.6° | 106.4° |
| C8 | C10 | C12 | 118.7° | 120.0° |
| C8 | C10 | H1 | 120.6° | 120.0° |
| S4 | C9 | BR1 | 120.0° | 126.0° |
| C10 | C12 | CL20 | 119.4° | 120.0° |
| C12 | C10 | H1 | 120.7° | 120.0° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C11 | N7 | C2 | N6 | 177.3° | 180.0° |
| N7 | C11 | C9 | H2 | 180.0° | 180.0° |
| C11 | N7 | C2 | S4 | 2.0° | 0.0° |
| N7 | C11 | C9 | S4 | 0.2° | 0.0° |
| N7 | C11 | C9 | BR1 | 179.8° | 179.7° |
| N7 | C2 | N6 | S4 | 174.9° | 180.0° |
| N7 | C2 | N6 | C5 | 165.0° | 0.0° |
| C2 | N7 | C11 | C9 | 1.1° | 0.0° |
| N7 | C2 | S4 | C9 | 1.8° | 0.0° |
| C2 | N7 | C11 | H2 | 178.9° | 180.0° |
| N7 | C2 | N6 | H6 | 15.0° | 180.0° |
| C2 | N6 | C5 | H6 | 180.0° | 180.0° |
| C2 | N6 | C5 | N3 | 178.4° | 179.8° |
| C2 | N6 | C5 | O16 | 3.6° | 0.0° |
| N6 | C2 | S4 | C9 | 176.9° | 180.0° |
| N6 | C5 | N3 | O16 | 178.1° | 179.8° |
| N6 | C5 | N3 | S1 | 178.1° | 179.7° |
| C5 | N6 | C2 | S4 | 9.9° | 180.0° |
| N6 | C5 | N3 | H5 | 1.9° | 0.2° |
| C17 | C18 | C15 | H4 | 180.0° | 180.0° |
| C18 | C17 | C8 | H3 | 180.0° | 179.9° |
| C17 | C18 | C15 | CL21 | 179.5° | 179.9° |
| C17 | C18 | C15 | C12 | 0.4° | 0.3° |
| C18 | C17 | C8 | S1 | 178.7° | 179.9° |
| C18 | C17 | C8 | C10 | 3.0° | 0.2° |
| C15 | C18 | C17 | C8 | 1.2° | 0.1° |
| C18 | C15 | CL21 | C12 | 179.1° | 179.8° |
| C18 | C15 | C12 | C10 | 0.3° | 0.2° |
| C18 | C15 | C12 | CL20 | 178.8° | 179.7° |
| C15 | C18 | C17 | H3 | 178.8° | 180.0° |
| C17 | C8 | S1 | N3 | 79.0° | 90.3° |
| C17 | C8 | S1 | O14 | 33.1° | 156.2° |
| C17 | C8 | S1 | C10 | 175.8° | 179.7° |
| C17 | C8 | S1 | O13 | 163.7° | 23.3° |
| C17 | C8 | C10 | C12 | 3.0° | 0.3° |
| C17 | C8 | C10 | H1 | 177.0° | 179.8° |
| C8 | C17 | C18 | H4 | 178.8° | 180.0° |
| C11 | C9 | S4 | C2 | 1.0° | 0.0° |
| C11 | C9 | S4 | BR1 | 180.0° | 179.7° |
| C5 | N3 | S1 | H5 | 180.0° | 179.9° |
| C5 | N3 | S1 | O14 | 162.4° | 178.5° |
| C5 | N3 | S1 | C8 | 82.8° | 65.0° |
| C5 | N3 | S1 | O13 | 34.8° | 48.6° |
| N3 | C5 | N6 | H6 | 1.6° | 0.3° |
| N3 | S1 | O14 | C8 | 115.1° | 114.1° |
| N3 | S1 | O14 | O13 | 120.3° | 123.0° |
| S1 | N3 | C5 | O16 | 3.8° | 0.0° |
| N3 | S1 | C8 | O13 | 117.3° | 113.5° |
| N3 | S1 | C8 | C10 | 105.3° | 90.0° |
| C2 | S4 | C9 | BR1 | 179.0° | 179.7° |
| S4 | C2 | N6 | H6 | 170.1° | 0.0° |
| O14 | S1 | C8 | O13 | 130.7° | 132.9° |
| O14 | S1 | C8 | C10 | 142.7° | 23.5° |
| O14 | S1 | N3 | H5 | 17.7° | 1.5° |
| O16 | C5 | N3 | H5 | 176.1° | 180.0° |
| O16 | C5 | N6 | H6 | 176.4° | 180.0° |
| CL21 | C15 | C12 | C10 | 179.4° | 180.0° |
| CL21 | C15 | C12 | CL20 | 0.3° | 0.1° |
| CL21 | C15 | C18 | H4 | 0.5° | 0.0° |
| C15 | C12 | C10 | C8 | 1.4° | 0.1° |
| C15 | C12 | C10 | CL20 | 179.1° | 179.9° |
| C15 | C12 | C10 | H1 | 178.6° | 180.0° |
| C12 | C15 | C18 | H4 | 179.6° | 179.8° |
| S1 | C8 | C10 | C12 | 178.8° | 180.0° |
| S1 | C8 | C10 | H1 | 1.3° | 0.1° |
| S1 | C8 | C17 | H3 | 1.4° | 0.0° |
| C8 | S1 | N3 | H5 | 97.2° | 115.0° |
| C10 | C8 | S1 | O13 | 12.0° | 156.4° |
| C8 | C10 | C12 | H1 | 180.0° | 179.9° |
| C8 | C10 | C12 | CL20 | 179.5° | 180.0° |
| C10 | C8 | C17 | H3 | 177.1° | 179.7° |
| O13 | S1 | N3 | H5 | 145.3° | 131.5° |
| S4 | C9 | C11 | H2 | 179.8° | 180.0° |
| BR1 | C9 | C11 | H2 | 0.2° | 0.2° |
| CL20 | C12 | C10 | H1 | 0.5° | 0.1° |
| H3 | C17 | C18 | H4 | 1.2° | 0.0° |
