A1BKE
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| N2 | C14 | doub | 1.32Å | 1.35Å | Aromatic |
| N2 | C13 | sing | 1.32Å | 1.35Å | Aromatic |
| C14 | C10 | sing | 1.38Å | 1.41Å | Aromatic |
| C13 | C12 | doub | 1.38Å | 1.41Å | Aromatic |
| C10 | C9 | sing | 1.51Å | 1.49Å | |
| C10 | C11 | doub | 1.39Å | 1.41Å | Aromatic |
| C12 | C11 | sing | 1.39Å | 1.41Å | Aromatic |
| C9 | C8 | sing | 1.53Å | 1.51Å | |
| C9 | C7 | sing | 1.53Å | 1.52Å | |
| C8 | C7 | sing | 1.53Å | 1.52Å | |
| C7 | C6 | sing | 1.51Å | 1.49Å | |
| O3 | C6 | doub | 1.21Å | 1.23Å | |
| C6 | N1 | sing | 1.35Å | 1.34Å | |
| N1 | C5 | sing | 1.40Å | 1.42Å | |
| C15 | C5 | doub | 1.39Å | 1.41Å | Aromatic |
| C15 | C16 | sing | 1.38Å | 1.41Å | Aromatic |
| C5 | C4 | sing | 1.39Å | 1.41Å | Aromatic |
| F2 | C16 | sing | 1.35Å | 1.35Å | |
| C16 | C2 | doub | 1.38Å | 1.41Å | Aromatic |
| C4 | C3 | doub | 1.38Å | 1.41Å | Aromatic |
| C2 | C3 | sing | 1.38Å | 1.42Å | Aromatic |
| C2 | S1 | sing | 1.76Å | 1.80Å | |
| C3 | F1 | sing | 1.35Å | 1.35Å | |
| O1 | S1 | doub | 1.42Å | 1.47Å | |
| S1 | C1 | sing | 1.81Å | 1.84Å | |
| S1 | O2 | doub | 1.42Å | 1.47Å | |
| C9 | H2 | sing | 1.09Å | 1.10Å | |
| C12 | H11 | sing | 1.08Å | 1.08Å | |
| C14 | H13 | sing | 1.08Å | 1.08Å | |
| C1 | H5 | sing | 1.09Å | 1.10Å | |
| C1 | H4 | sing | 1.09Å | 1.10Å | |
| C1 | H3 | sing | 1.09Å | 1.10Å | |
| C11 | H10 | sing | 1.08Å | 1.08Å | |
| C13 | H12 | sing | 1.08Å | 1.08Å | |
| C15 | H14 | sing | 1.08Å | 1.08Å | |
| C4 | H6 | sing | 1.08Å | 1.08Å | |
| C7 | H1 | sing | 1.09Å | 1.10Å | |
| C8 | H9 | sing | 1.09Å | 1.10Å | |
| C8 | H8 | sing | 1.09Å | 1.10Å | |
| N1 | H7 | sing | 0.97Å | 1.00Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C14 | N2 | C13 | 117.6° | 121.7° |
| N2 | C14 | C10 | 123.7° | 120.8° |
| N2 | C14 | H13 | 118.2° | 119.7° |
| N2 | C13 | C12 | 123.4° | 120.7° |
| N2 | C13 | H12 | 118.3° | 119.6° |
| C14 | C10 | C9 | 120.9° | 120.4° |
| C14 | C10 | C11 | 118.1° | 119.1° |
| C10 | C14 | H13 | 118.2° | 119.6° |
| C13 | C12 | C11 | 118.5° | 119.1° |
| C13 | C12 | H11 | 120.7° | 120.4° |
| C12 | C13 | H12 | 118.3° | 119.6° |
| C9 | C10 | C11 | 121.0° | 120.4° |
| C10 | C9 | C8 | 121.7° | 117.5° |
| C10 | C9 | C7 | 121.2° | 117.5° |
| C10 | C9 | H2 | 114.6° | 115.5° |
| C10 | C11 | C12 | 118.6° | 118.5° |
| C10 | C11 | H10 | 120.7° | 120.8° |
| C11 | C12 | H11 | 120.7° | 120.5° |
| C12 | C11 | H10 | 120.7° | 120.8° |
| C8 | C9 | C7 | 60.2° | 60.0° |
| C9 | C8 | C7 | 60.1° | 60.0° |
| C8 | C9 | H2 | 114.3° | 117.5° |
| C9 | C8 | H9 | 120.0° | 117.5° |
| C9 | C8 | H8 | 120.0° | 117.5° |
| C9 | C7 | C8 | 59.7° | 60.0° |
| C9 | C7 | C6 | 115.3° | 117.5° |
| C7 | C9 | H2 | 114.2° | 117.5° |
| C9 | C7 | H1 | 116.9° | 117.5° |
| C8 | C7 | C6 | 118.2° | 117.5° |
| C8 | C7 | H1 | 116.8° | 117.6° |
| C7 | C8 | H9 | 120.0° | 117.5° |
| C7 | C8 | H8 | 120.0° | 117.5° |
| C7 | C6 | O3 | 122.3° | 120.0° |
| C7 | C6 | N1 | 113.6° | 120.0° |
| C6 | C7 | H1 | 117.3° | 115.5° |
| O3 | C6 | N1 | 124.1° | 120.0° |
| C6 | N1 | C5 | 127.9° | 120.0° |
| C6 | N1 | H7 | 116.1° | 120.0° |
| N1 | C5 | C15 | 122.5° | 120.1° |
| N1 | C5 | C4 | 118.3° | 120.0° |
| C5 | N1 | H7 | 116.0° | 120.0° |
| C5 | C15 | C16 | 120.5° | 120.0° |
| C15 | C5 | C4 | 119.2° | 119.9° |
| C5 | C15 | H14 | 119.7° | 120.0° |
| C15 | C16 | F2 | 119.0° | 120.0° |
| C15 | C16 | C2 | 120.1° | 120.0° |
| C16 | C15 | H14 | 119.8° | 120.0° |
| C5 | C4 | C3 | 120.6° | 120.0° |
| C5 | C4 | H6 | 119.7° | 120.0° |
| F2 | C16 | C2 | 120.9° | 120.0° |
| C16 | C2 | C3 | 119.7° | 120.1° |
| C16 | C2 | S1 | 119.4° | 120.0° |
| C4 | C3 | C2 | 119.9° | 120.0° |
| C4 | C3 | F1 | 118.9° | 120.0° |
| C3 | C4 | H6 | 119.7° | 120.0° |
| C3 | C2 | S1 | 121.0° | 120.0° |
| C2 | C3 | F1 | 121.2° | 120.0° |
| C2 | S1 | O1 | 108.7° | 104.3° |
| C2 | S1 | C1 | 104.1° | 104.4° |
| C2 | S1 | O2 | 108.8° | 104.3° |
| O1 | S1 | C1 | 108.0° | 110.5° |
| O1 | S1 | O2 | 118.9° | 121.0° |
| C1 | S1 | O2 | 107.3° | 110.5° |
| S1 | C1 | H5 | 109.5° | 109.4° |
| S1 | C1 | H4 | 109.5° | 109.4° |
| S1 | C1 | H3 | 109.4° | 109.5° |
| H5 | C1 | H4 | 109.5° | 109.5° |
| H5 | C1 | H3 | 109.4° | 109.5° |
| H4 | C1 | H3 | 109.5° | 109.5° |
| H9 | C8 | H8 | 109.5° | 115.6° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| N2 | C14 | C10 | H13 | 180.0° | 180.0° |
| C14 | N2 | C13 | C12 | 0.1° | 0.0° |
| N2 | C14 | C10 | C9 | 179.8° | 180.0° |
| N2 | C14 | C10 | C11 | 0.2° | 0.0° |
| C14 | N2 | C13 | H12 | 179.8° | 179.9° |
| C13 | N2 | C14 | C10 | 0.1° | 0.0° |
| N2 | C13 | C12 | H12 | 180.0° | 179.9° |
| N2 | C13 | C12 | C11 | 0.1° | 0.0° |
| N2 | C13 | C12 | H11 | 179.9° | 180.0° |
| C13 | N2 | C14 | H13 | 179.9° | 180.0° |
| C14 | C10 | C9 | C11 | 179.6° | 180.0° |
| C14 | C10 | C11 | C12 | 0.4° | 0.0° |
| C14 | C10 | C9 | C8 | 79.9° | 8.6° |
| C14 | C10 | C9 | C7 | 151.9° | 60.0° |
| C14 | C10 | C9 | H2 | 64.6° | 154.4° |
| C14 | C10 | C11 | H10 | 179.6° | 179.9° |
| C13 | C12 | C11 | C10 | 0.4° | 0.0° |
| C13 | C12 | C11 | H11 | 180.0° | 179.9° |
| C13 | C12 | C11 | H10 | 179.6° | 180.0° |
| C9 | C10 | C11 | C12 | 180.0° | 180.0° |
| C10 | C9 | C8 | C7 | 110.3° | 107.5° |
| C10 | C9 | C8 | H2 | 144.6° | 145.0° |
| C10 | C9 | C7 | H2 | 143.6° | 144.9° |
| C10 | C9 | C7 | C6 | 139.6° | 145.0° |
| C9 | C10 | C14 | H13 | 0.2° | 0.0° |
| C9 | C10 | C11 | H10 | 0.0° | 0.1° |
| C10 | C9 | C7 | H1 | 4.3° | 0.0° |
| C10 | C9 | C8 | H9 | 140.2° | 145.0° |
| C10 | C9 | C8 | H8 | 0.8° | 0.0° |
| C10 | C11 | C12 | H10 | 180.0° | 179.9° |
| C11 | C10 | C9 | C8 | 100.4° | 171.4° |
| C11 | C10 | C9 | C7 | 28.4° | 120.0° |
| C11 | C10 | C9 | H2 | 115.1° | 25.6° |
| C10 | C11 | C12 | H11 | 179.6° | 179.9° |
| C11 | C10 | C14 | H13 | 179.8° | 180.0° |
| C11 | C12 | C13 | H12 | 179.9° | 180.0° |
| C8 | C9 | C7 | H2 | 105.2° | 107.5° |
| C9 | C8 | C7 | H9 | 109.5° | 107.5° |
| C9 | C8 | C7 | H8 | 109.5° | 107.5° |
| C8 | C9 | C7 | C6 | 109.2° | 107.5° |
| C8 | C9 | C7 | H1 | 106.8° | 107.6° |
| C9 | C8 | H9 | H8 | 144.7° | 145.7° |
| C9 | C7 | C6 | H1 | 143.8° | 145.7° |
| C9 | C7 | C6 | O3 | 46.6° | 0.0° |
| C9 | C7 | C6 | N1 | 132.8° | 180.0° |
| C8 | C7 | C6 | H1 | 148.6° | 145.7° |
| C8 | C7 | C6 | O3 | 21.1° | 68.6° |
| C8 | C7 | C6 | N1 | 159.6° | 111.4° |
| C7 | C8 | H9 | H8 | 144.7° | 145.7° |
| C7 | C6 | O3 | N1 | 179.3° | 180.0° |
| C7 | C6 | N1 | C5 | 179.3° | 174.7° |
| C6 | C7 | C9 | H2 | 4.0° | 0.1° |
| C6 | C7 | C8 | H9 | 5.1° | 0.0° |
| C6 | C7 | C8 | H8 | 146.1° | 145.0° |
| C7 | C6 | N1 | H7 | 0.7° | 5.3° |
| O3 | C6 | N1 | C5 | 0.1° | 5.3° |
| O3 | C6 | C7 | H1 | 169.6° | 145.6° |
| O3 | C6 | N1 | H7 | 179.9° | 174.8° |
| C6 | N1 | C5 | H7 | 180.0° | 180.0° |
| C6 | N1 | C5 | C15 | 24.2° | 146.7° |
| C6 | N1 | C5 | C4 | 156.3° | 33.5° |
| N1 | C6 | C7 | H1 | 11.0° | 34.3° |
| N1 | C5 | C15 | C4 | 179.5° | 179.8° |
| N1 | C5 | C15 | C16 | 179.9° | 180.0° |
| N1 | C5 | C4 | C3 | 179.7° | 179.8° |
| N1 | C5 | C15 | H14 | 0.1° | 0.3° |
| N1 | C5 | C4 | H6 | 0.3° | 0.2° |
| C5 | C15 | C16 | H14 | 180.0° | 179.7° |
| C5 | C15 | C16 | F2 | 180.0° | 179.9° |
| C5 | C15 | C16 | C2 | 0.3° | 0.3° |
| C15 | C5 | C4 | C3 | 0.2° | 0.0° |
| C15 | C5 | C4 | H6 | 179.8° | 180.0° |
| C15 | C5 | N1 | H7 | 155.8° | 33.3° |
| C16 | C15 | C5 | C4 | 0.4° | 0.3° |
| C15 | C16 | F2 | C2 | 179.7° | 179.8° |
| C15 | C16 | C2 | C3 | 0.1° | 0.0° |
| C15 | C16 | C2 | S1 | 179.8° | 180.0° |
| C5 | C4 | C3 | H6 | 180.0° | 180.0° |
| C5 | C4 | C3 | C2 | 0.0° | 0.3° |
| C5 | C4 | C3 | F1 | 179.8° | 180.0° |
| C4 | C5 | C15 | H14 | 179.6° | 180.0° |
| C4 | C5 | N1 | H7 | 23.7° | 146.5° |
| F2 | C16 | C2 | C3 | 179.7° | 179.8° |
| F2 | C16 | C2 | S1 | 0.2° | 0.2° |
| F2 | C16 | C15 | H14 | 0.0° | 0.2° |
| C16 | C2 | C3 | C4 | 0.1° | 0.2° |
| C16 | C2 | C3 | S1 | 179.9° | 180.0° |
| C16 | C2 | C3 | F1 | 179.8° | 180.0° |
| C16 | C2 | S1 | O1 | 2.8° | 26.1° |
| C16 | C2 | S1 | C1 | 112.2° | 90.0° |
| C16 | C2 | S1 | O2 | 133.6° | 153.9° |
| C2 | C16 | C15 | H14 | 179.7° | 180.0° |
| C4 | C3 | C2 | F1 | 179.7° | 179.7° |
| C4 | C3 | C2 | S1 | 180.0° | 179.8° |
| C3 | C2 | S1 | O1 | 177.1° | 153.9° |
| C3 | C2 | S1 | C1 | 67.9° | 90.0° |
| C3 | C2 | S1 | O2 | 46.3° | 26.1° |
| C2 | C3 | C4 | H6 | 180.0° | 179.7° |
| S1 | C2 | C3 | F1 | 0.3° | 0.0° |
| C2 | S1 | O1 | C1 | 112.4° | 111.7° |
| C2 | S1 | O1 | O2 | 125.1° | 116.8° |
| C2 | S1 | C1 | O2 | 115.3° | 111.7° |
| C2 | S1 | C1 | H5 | 180.0° | 60.0° |
| C2 | S1 | C1 | H4 | 60.0° | 180.0° |
| C2 | S1 | C1 | H3 | 60.0° | 60.0° |
| F1 | C3 | C4 | H6 | 0.2° | 0.0° |
| O1 | S1 | C1 | O2 | 129.3° | 136.7° |
| O1 | S1 | C1 | H5 | 64.6° | 171.7° |
| O1 | S1 | C1 | H4 | 55.4° | 68.4° |
| O1 | S1 | C1 | H3 | 175.5° | 51.7° |
| S1 | C1 | H5 | H4 | 120.0° | 119.9° |
| S1 | C1 | H5 | H3 | 120.0° | 120.0° |
| S1 | C1 | H4 | H3 | 120.0° | 120.0° |
| O2 | S1 | C1 | H5 | 64.7° | 51.6° |
| O2 | S1 | C1 | H4 | 175.3° | 68.3° |
| O2 | S1 | C1 | H3 | 55.2° | 171.7° |
| H2 | C9 | C7 | H1 | 147.9° | 144.9° |
| H2 | C9 | C8 | H9 | 4.4° | 0.0° |
| H2 | C9 | C8 | H8 | 145.4° | 145.1° |
| H11 | C12 | C11 | H10 | 0.4° | 0.1° |
| H11 | C12 | C13 | H12 | 0.1° | 0.1° |
| H5 | C1 | H4 | H3 | 120.0° | 120.1° |
| H1 | C7 | C8 | H9 | 143.6° | 145.1° |
| H1 | C7 | C8 | H8 | 2.6° | 0.0° |
