A1BIW
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| O26 | C24 | sing | 1.36Å | 1.32Å | |
| N25 | C24 | sing | 1.32Å | 1.34Å | Aromatic |
| N25 | C19 | doub | 1.34Å | 1.37Å | Aromatic |
| C24 | C23 | doub | 1.40Å | 1.40Å | Aromatic |
| C18 | C19 | sing | 1.41Å | 1.41Å | Aromatic |
| C18 | C17 | doub | 1.36Å | 1.36Å | Aromatic |
| C19 | C20 | sing | 1.42Å | 1.41Å | Aromatic |
| C23 | N22 | sing | 1.31Å | 1.32Å | Aromatic |
| C17 | C16 | sing | 1.41Å | 1.41Å | Aromatic |
| C20 | N22 | doub | 1.34Å | 1.37Å | Aromatic |
| C20 | C21 | sing | 1.40Å | 1.41Å | Aromatic |
| C16 | C21 | doub | 1.39Å | 1.38Å | Aromatic |
| C16 | C15 | sing | 1.48Å | 1.50Å | |
| N14 | C15 | sing | 1.35Å | 1.34Å | |
| N14 | C3 | sing | 1.46Å | 1.46Å | |
| C15 | O27 | doub | 1.22Å | 1.23Å | |
| C2 | C3 | sing | 1.53Å | 1.53Å | |
| C2 | C1 | sing | 1.51Å | 1.53Å | |
| C3 | C4 | sing | 1.51Å | 1.52Å | |
| C1 | C11 | sing | 1.51Å | 1.52Å | |
| C5 | C4 | doub | 1.39Å | 1.39Å | Aromatic |
| C5 | C6 | sing | 1.38Å | 1.39Å | Aromatic |
| C4 | C9 | sing | 1.37Å | 1.40Å | Aromatic |
| C11 | S10 | sing | 1.82Å | 1.78Å | |
| C6 | C7 | doub | 1.38Å | 1.38Å | Aromatic |
| C9 | S10 | sing | 1.78Å | 1.76Å | |
| C9 | C8 | doub | 1.38Å | 1.39Å | Aromatic |
| C7 | C8 | sing | 1.38Å | 1.39Å | Aromatic |
| S10 | O12 | doub | 1.42Å | 1.43Å | |
| S10 | O13 | doub | 1.42Å | 1.44Å | |
| C5 | H1 | sing | 1.08Å | 1.08Å | |
| C6 | H2 | sing | 1.08Å | 1.08Å | |
| C7 | H3 | sing | 1.08Å | 1.08Å | |
| C8 | H4 | sing | 1.08Å | 1.08Å | |
| C17 | H5 | sing | 1.08Å | 1.08Å | |
| C21 | H6 | sing | 1.08Å | 1.08Å | |
| C1 | H7 | sing | 1.09Å | 1.10Å | |
| C1 | H8 | sing | 1.09Å | 1.10Å | |
| C2 | H9 | sing | 1.09Å | 1.10Å | |
| C2 | H10 | sing | 1.09Å | 1.10Å | |
| C3 | H11 | sing | 1.09Å | 1.10Å | |
| C11 | H12 | sing | 1.09Å | 1.10Å | |
| C11 | H13 | sing | 1.09Å | 1.10Å | |
| N14 | H14 | sing | 0.97Å | 1.00Å | |
| C18 | H15 | sing | 1.08Å | 1.08Å | |
| C23 | H16 | sing | 1.08Å | 1.08Å | |
| O26 | H17 | sing | 0.97Å | 0.95Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| O26 | C24 | N25 | 117.8° | 119.7° |
| O26 | C24 | C23 | 119.1° | 119.7° |
| C24 | O26 | H17 | 109.5° | 114.0° |
| C24 | N25 | C19 | 115.6° | 119.8° |
| N25 | C24 | C23 | 123.1° | 120.5° |
| N25 | C19 | C18 | 119.7° | 120.8° |
| N25 | C19 | C20 | 121.3° | 119.5° |
| C24 | C23 | N22 | 122.0° | 120.6° |
| C24 | C23 | H16 | 119.0° | 119.7° |
| C19 | C18 | C17 | 120.5° | 120.1° |
| C18 | C19 | C20 | 119.0° | 119.7° |
| C19 | C18 | H15 | 119.7° | 119.9° |
| C18 | C17 | C16 | 121.0° | 120.8° |
| C18 | C17 | H5 | 119.5° | 119.6° |
| C17 | C18 | H15 | 119.7° | 120.0° |
| C19 | C20 | N22 | 121.1° | 119.7° |
| C19 | C20 | C21 | 119.6° | 119.4° |
| C23 | N22 | C20 | 117.0° | 119.9° |
| N22 | C23 | H16 | 119.0° | 119.7° |
| C17 | C16 | C21 | 119.6° | 120.5° |
| C17 | C16 | C15 | 118.3° | 119.8° |
| C16 | C17 | H5 | 119.5° | 119.5° |
| N22 | C20 | C21 | 119.3° | 120.8° |
| C20 | C21 | C16 | 120.3° | 119.5° |
| C20 | C21 | H6 | 119.9° | 120.2° |
| C21 | C16 | C15 | 122.1° | 119.7° |
| C16 | C21 | H6 | 119.8° | 120.3° |
| C16 | C15 | N14 | 116.3° | 120.0° |
| C16 | C15 | O27 | 121.6° | 120.0° |
| C15 | N14 | C3 | 123.0° | 119.9° |
| N14 | C15 | O27 | 122.1° | 120.0° |
| C15 | N14 | H14 | 118.5° | 120.0° |
| N14 | C3 | C2 | 107.0° | 109.5° |
| N14 | C3 | C4 | 110.6° | 109.6° |
| N14 | C3 | H11 | 108.9° | 109.7° |
| C3 | N14 | H14 | 118.5° | 120.1° |
| C3 | C2 | C1 | 114.5° | 111.5° |
| C2 | C3 | C4 | 114.3° | 108.9° |
| C3 | C2 | H9 | 108.2° | 109.1° |
| C3 | C2 | H10 | 108.2° | 109.1° |
| C2 | C3 | H11 | 107.9° | 109.5° |
| C2 | C1 | C11 | 114.8° | 116.1° |
| C2 | C1 | H7 | 108.1° | 108.1° |
| C2 | C1 | H8 | 108.1° | 108.0° |
| C1 | C2 | H9 | 108.2° | 109.1° |
| C1 | C2 | H10 | 108.2° | 109.0° |
| C3 | C4 | C5 | 118.4° | 118.9° |
| C3 | C4 | C9 | 124.3° | 121.5° |
| C4 | C3 | H11 | 108.0° | 109.6° |
| C1 | C11 | S10 | 113.0° | 109.8° |
| C11 | C1 | H7 | 108.1° | 108.1° |
| C11 | C1 | H8 | 108.1° | 108.2° |
| C1 | C11 | H12 | 108.6° | 109.4° |
| C1 | C11 | H13 | 108.6° | 109.4° |
| C4 | C5 | C6 | 121.4° | 119.7° |
| C5 | C4 | C9 | 117.2° | 119.5° |
| C4 | C5 | H1 | 119.3° | 120.1° |
| C5 | C6 | C7 | 120.2° | 120.4° |
| C6 | C5 | H1 | 119.3° | 120.2° |
| C5 | C6 | H2 | 119.9° | 119.8° |
| C4 | C9 | S10 | 120.1° | 118.7° |
| C4 | C9 | C8 | 121.9° | 121.3° |
| C11 | S10 | C9 | 106.8° | 102.5° |
| C11 | S10 | O12 | 108.4° | 110.8° |
| C11 | S10 | O13 | 107.4° | 110.9° |
| S10 | C11 | H12 | 108.6° | 109.4° |
| S10 | C11 | H13 | 108.6° | 109.4° |
| C6 | C7 | C8 | 120.1° | 119.8° |
| C7 | C6 | H2 | 119.9° | 119.8° |
| C6 | C7 | H3 | 120.0° | 120.1° |
| S10 | C9 | C8 | 117.5° | 120.0° |
| C9 | S10 | O12 | 106.4° | 104.6° |
| C9 | S10 | O13 | 109.3° | 104.6° |
| C9 | C8 | C7 | 119.2° | 119.2° |
| C9 | C8 | H4 | 120.4° | 120.3° |
| C8 | C7 | H3 | 120.0° | 120.0° |
| C7 | C8 | H4 | 120.4° | 120.4° |
| O12 | S10 | O13 | 118.1° | 121.3° |
| H7 | C1 | H8 | 109.5° | 108.0° |
| H9 | C2 | H10 | 109.5° | 109.0° |
| H12 | C11 | H13 | 109.5° | 109.4° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| O26 | C24 | N25 | C23 | 177.1° | 179.7° |
| O26 | C24 | N25 | C19 | 176.8° | 179.6° |
| O26 | C24 | C23 | N22 | 176.8° | 180.0° |
| O26 | C24 | C23 | H16 | 3.2° | 0.3° |
| C24 | N25 | C19 | C18 | 178.7° | 180.0° |
| C24 | N25 | C19 | C20 | 0.2° | 0.0° |
| N25 | C24 | C23 | N22 | 0.3° | 0.3° |
| N25 | C24 | C23 | H16 | 179.7° | 180.0° |
| N25 | C24 | O26 | H17 | 0.0° | 89.6° |
| C19 | N25 | C24 | C23 | 0.2° | 0.0° |
| N25 | C19 | C18 | C20 | 178.9° | 180.0° |
| N25 | C19 | C18 | C17 | 179.0° | 180.0° |
| N25 | C19 | C20 | N22 | 0.1° | 0.3° |
| N25 | C19 | C20 | C21 | 178.9° | 179.8° |
| N25 | C19 | C18 | H15 | 1.0° | 0.0° |
| C24 | C23 | N22 | H16 | 180.0° | 179.7° |
| C24 | C23 | N22 | C20 | 0.2° | 0.7° |
| C23 | C24 | O26 | H17 | 177.1° | 90.0° |
| C19 | C18 | C17 | H15 | 180.0° | 180.0° |
| C19 | C18 | C17 | C16 | 0.3° | 0.1° |
| C18 | C19 | C20 | N22 | 178.8° | 179.7° |
| C18 | C19 | C20 | C21 | 0.0° | 0.2° |
| C19 | C18 | C17 | H5 | 179.8° | 179.7° |
| C17 | C18 | C19 | C20 | 0.1° | 0.0° |
| C18 | C17 | C16 | H5 | 180.0° | 179.6° |
| C18 | C17 | C16 | C21 | 0.4° | 0.4° |
| C18 | C17 | C16 | C15 | 176.9° | 179.7° |
| C19 | C20 | N22 | C23 | 0.1° | 0.7° |
| C19 | C20 | N22 | C21 | 178.8° | 179.5° |
| C19 | C20 | C21 | C16 | 0.1° | 0.6° |
| C19 | C20 | C21 | H6 | 179.9° | 179.4° |
| C20 | C19 | C18 | H15 | 179.9° | 180.0° |
| C23 | N22 | C20 | C21 | 178.9° | 179.9° |
| C17 | C16 | C21 | C20 | 0.3° | 0.6° |
| C17 | C16 | C21 | C15 | 177.2° | 179.9° |
| C17 | C16 | C15 | N14 | 19.3° | 0.1° |
| C17 | C16 | C15 | O27 | 160.1° | 179.9° |
| C17 | C16 | C21 | H6 | 179.7° | 179.4° |
| C16 | C17 | C18 | H15 | 179.8° | 179.9° |
| N22 | C20 | C21 | C16 | 178.7° | 180.0° |
| N22 | C20 | C21 | H6 | 1.3° | 0.0° |
| C20 | N22 | C23 | H16 | 179.8° | 179.6° |
| C20 | C21 | C16 | H6 | 180.0° | 180.0° |
| C20 | C21 | C16 | C15 | 176.9° | 179.5° |
| C21 | C16 | C15 | N14 | 157.8° | 180.0° |
| C21 | C16 | C15 | O27 | 22.7° | 0.0° |
| C21 | C16 | C17 | H5 | 179.6° | 180.0° |
| C16 | C15 | N14 | O27 | 179.4° | 180.0° |
| C16 | C15 | N14 | C3 | 178.4° | 180.0° |
| C15 | C16 | C17 | H5 | 3.1° | 0.1° |
| C15 | C16 | C21 | H6 | 3.1° | 0.5° |
| C16 | C15 | N14 | H14 | 1.6° | 0.1° |
| C15 | N14 | C3 | H14 | 180.0° | 180.0° |
| C15 | N14 | C3 | C2 | 137.8° | 176.3° |
| C15 | N14 | C3 | C4 | 97.1° | 64.3° |
| C15 | N14 | C3 | H11 | 21.4° | 56.1° |
| C3 | N14 | C15 | O27 | 2.1° | 0.0° |
| N14 | C3 | C2 | C4 | 122.8° | 119.9° |
| N14 | C3 | C2 | H11 | 117.0° | 120.4° |
| N14 | C3 | C2 | C1 | 150.9° | 27.8° |
| N14 | C3 | C4 | H11 | 119.1° | 120.4° |
| N14 | C3 | C4 | C5 | 1.8° | 136.1° |
| N14 | C3 | C4 | C9 | 178.0° | 44.3° |
| N14 | C3 | C2 | H9 | 88.4° | 148.3° |
| N14 | C3 | C2 | H10 | 30.1° | 92.7° |
| O27 | C15 | N14 | H14 | 177.9° | 180.0° |
| C3 | C2 | C1 | H9 | 120.7° | 120.5° |
| C3 | C2 | C1 | H10 | 120.7° | 120.5° |
| C2 | C3 | C4 | H11 | 120.1° | 119.7° |
| C3 | C2 | C1 | C11 | 74.4° | 71.9° |
| C2 | C3 | C4 | C5 | 119.0° | 104.1° |
| C2 | C3 | C4 | C9 | 57.1° | 75.5° |
| C3 | C2 | C1 | H7 | 164.8° | 49.8° |
| C3 | C2 | C1 | H8 | 46.4° | 166.4° |
| C3 | C2 | H9 | H10 | 117.7° | 119.0° |
| C2 | C3 | N14 | H14 | 42.2° | 3.7° |
| C1 | C2 | C3 | C4 | 86.3° | 92.1° |
| C2 | C1 | C11 | H7 | 120.8° | 121.7° |
| C2 | C1 | C11 | H8 | 120.8° | 121.5° |
| C2 | C1 | C11 | S10 | 68.1° | 68.9° |
| C2 | C1 | H7 | H8 | 117.6° | 116.6° |
| C1 | C2 | H9 | H10 | 117.8° | 119.0° |
| C1 | C2 | C3 | H11 | 33.9° | 148.2° |
| C2 | C1 | C11 | H12 | 52.4° | 171.0° |
| C2 | C1 | C11 | H13 | 171.4° | 51.2° |
| C3 | C4 | C5 | C9 | 176.4° | 179.6° |
| C3 | C4 | C5 | C6 | 175.9° | 179.4° |
| C3 | C4 | C9 | S10 | 12.8° | 0.9° |
| C3 | C4 | C9 | C8 | 175.5° | 179.2° |
| C3 | C4 | C5 | H1 | 4.1° | 0.7° |
| C4 | C3 | C2 | H9 | 34.4° | 28.5° |
| C4 | C3 | C2 | H10 | 152.9° | 147.5° |
| C4 | C3 | N14 | H14 | 82.9° | 115.7° |
| C1 | C11 | S10 | H12 | 120.5° | 120.1° |
| C1 | C11 | S10 | H13 | 120.5° | 120.1° |
| C1 | C11 | S10 | C9 | 74.8° | 80.1° |
| C1 | C11 | S10 | O12 | 39.5° | 168.8° |
| C1 | C11 | S10 | O13 | 168.1° | 31.1° |
| C11 | C1 | H7 | H8 | 117.6° | 116.9° |
| C11 | C1 | C2 | H9 | 46.3° | 48.6° |
| C11 | C1 | C2 | H10 | 164.9° | 167.6° |
| C1 | C11 | H12 | H13 | 118.4° | 119.9° |
| C4 | C5 | C6 | H1 | 180.0° | 180.0° |
| C4 | C5 | C6 | C7 | 0.3° | 0.0° |
| C5 | C4 | C9 | S10 | 171.0° | 179.5° |
| C5 | C4 | C9 | C8 | 0.7° | 0.4° |
| C4 | C5 | C6 | H2 | 179.7° | 180.0° |
| C5 | C4 | C3 | H11 | 120.8° | 15.7° |
| C6 | C5 | C4 | C9 | 0.5° | 0.2° |
| C5 | C6 | C7 | H2 | 180.0° | 180.0° |
| C5 | C6 | C7 | C8 | 0.3° | 0.1° |
| C5 | C6 | C7 | H3 | 179.8° | 179.8° |
| C4 | C9 | S10 | C11 | 66.0° | 66.8° |
| C4 | C9 | S10 | C8 | 172.0° | 179.9° |
| C4 | C9 | C8 | C7 | 0.6° | 0.3° |
| C4 | C9 | S10 | O12 | 49.6° | 177.5° |
| C4 | C9 | S10 | O13 | 178.1° | 49.0° |
| C9 | C4 | C5 | H1 | 179.5° | 179.8° |
| C4 | C9 | C8 | H4 | 179.3° | 179.7° |
| C9 | C4 | C3 | H11 | 63.0° | 164.7° |
| C11 | S10 | C9 | O12 | 115.6° | 115.7° |
| C11 | S10 | C9 | O13 | 115.9° | 115.8° |
| C11 | S10 | C9 | C8 | 122.0° | 113.3° |
| C11 | S10 | O12 | O13 | 122.3° | 132.6° |
| S10 | C11 | C1 | H7 | 171.1° | 52.7° |
| S10 | C11 | C1 | H8 | 52.7° | 169.5° |
| S10 | C11 | H12 | H13 | 118.4° | 119.9° |
| C6 | C7 | C8 | C9 | 0.4° | 0.0° |
| C6 | C7 | C8 | H3 | 180.0° | 179.9° |
| C7 | C6 | C5 | H1 | 179.7° | 180.0° |
| C6 | C7 | C8 | H4 | 179.6° | 179.9° |
| S10 | C9 | C8 | C7 | 171.2° | 179.6° |
| C9 | S10 | O12 | O13 | 123.2° | 117.6° |
| S10 | C9 | C8 | H4 | 8.8° | 0.4° |
| C9 | S10 | C11 | H12 | 45.7° | 159.8° |
| C9 | S10 | C11 | H13 | 164.7° | 40.0° |
| C9 | C8 | C7 | H4 | 180.0° | 180.0° |
| C8 | C9 | S10 | O12 | 122.4° | 2.4° |
| C8 | C9 | S10 | O13 | 6.1° | 130.9° |
| C9 | C8 | C7 | H3 | 179.6° | 180.0° |
| C8 | C7 | C6 | H2 | 179.7° | 179.9° |
| O12 | S10 | C11 | H12 | 160.0° | 48.7° |
| O12 | S10 | C11 | H13 | 81.0° | 71.1° |
| O13 | S10 | C11 | H12 | 71.4° | 89.0° |
| O13 | S10 | C11 | H13 | 47.6° | 151.2° |
| H1 | C5 | C6 | H2 | 0.3° | 0.0° |
| H2 | C6 | C7 | H3 | 0.3° | 0.1° |
| H3 | C7 | C8 | H4 | 0.4° | 0.0° |
| H5 | C17 | C18 | H15 | 0.2° | 0.3° |
| H7 | C1 | C2 | H9 | 74.5° | 170.3° |
| H7 | C1 | C2 | H10 | 44.1° | 70.7° |
| H7 | C1 | C11 | H12 | 68.3° | 67.3° |
| H7 | C1 | C11 | H13 | 50.6° | 172.9° |
| H8 | C1 | C2 | H9 | 167.1° | 73.0° |
| H8 | C1 | C2 | H10 | 74.3° | 45.9° |
| H8 | C1 | C11 | H12 | 173.2° | 49.4° |
| H8 | C1 | C11 | H13 | 67.9° | 70.4° |
| H9 | C2 | C3 | H11 | 154.6° | 91.3° |
| H10 | C2 | C3 | H11 | 86.9° | 27.7° |
| H11 | C3 | N14 | H14 | 158.6° | 124.0° |
