A1BKX
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| O24 | S23 | doub | 1.42Å | 1.42Å | |
| O25 | S23 | doub | 1.42Å | 1.42Å | |
| S23 | C26 | sing | 1.81Å | 1.81Å | |
| S23 | N22 | sing | 1.66Å | 1.66Å | |
| N22 | C20 | sing | 1.40Å | 1.40Å | |
| C19 | C20 | doub | 1.39Å | 1.39Å | Aromatic |
| C19 | C18 | sing | 1.38Å | 1.38Å | Aromatic |
| C20 | C21 | sing | 1.39Å | 1.39Å | Aromatic |
| CL27 | C18 | sing | 1.74Å | 1.73Å | |
| C18 | C17 | doub | 1.38Å | 1.39Å | Aromatic |
| C21 | C16 | doub | 1.39Å | 1.40Å | Aromatic |
| C17 | C16 | sing | 1.39Å | 1.40Å | Aromatic |
| C16 | N15 | sing | 1.40Å | 1.41Å | |
| N15 | C13 | sing | 1.35Å | 1.36Å | |
| O14 | C13 | doub | 1.22Å | 1.21Å | |
| C13 | C11 | sing | 1.47Å | 1.47Å | |
| C11 | C12 | doub | 1.36Å | 1.36Å | Aromatic |
| C11 | S10 | sing | 1.76Å | 1.75Å | Aromatic |
| C12 | C8 | sing | 1.39Å | 1.38Å | Aromatic |
| S10 | C9 | sing | 1.71Å | 1.71Å | Aromatic |
| N6 | C5 | doub | 1.32Å | 1.32Å | Aromatic |
| N6 | C7 | sing | 1.33Å | 1.33Å | Aromatic |
| C8 | C9 | doub | 1.36Å | 1.36Å | Aromatic |
| C8 | C7 | sing | 1.48Å | 1.49Å | |
| C5 | C4 | sing | 1.38Å | 1.38Å | Aromatic |
| C7 | C2 | doub | 1.39Å | 1.41Å | Aromatic |
| C4 | C3 | doub | 1.39Å | 1.39Å | Aromatic |
| C2 | C3 | sing | 1.38Å | 1.39Å | Aromatic |
| C2 | C1 | sing | 1.51Å | 1.51Å | |
| C4 | H1 | sing | 1.08Å | 1.08Å | |
| C5 | H2 | sing | 1.08Å | 1.08Å | |
| C17 | H3 | sing | 1.08Å | 1.08Å | |
| C21 | H4 | sing | 1.08Å | 1.08Å | |
| C26 | H5 | sing | 1.09Å | 1.10Å | |
| C26 | H6 | sing | 1.09Å | 1.10Å | |
| C26 | H7 | sing | 1.09Å | 1.10Å | |
| C1 | H8 | sing | 1.09Å | 1.10Å | |
| C1 | H9 | sing | 1.09Å | 1.10Å | |
| C1 | H10 | sing | 1.09Å | 1.10Å | |
| C3 | H11 | sing | 1.08Å | 1.08Å | |
| C9 | H12 | sing | 1.08Å | 1.08Å | |
| C12 | H13 | sing | 1.08Å | 1.08Å | |
| N15 | H14 | sing | 0.97Å | 1.00Å | |
| C19 | H15 | sing | 1.08Å | 1.08Å | |
| N22 | H16 | sing | 0.97Å | 1.00Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| O24 | S23 | O25 | 119.6° | 121.1° |
| O24 | S23 | C26 | 111.6° | 110.5° |
| O24 | S23 | N22 | 105.7° | 104.3° |
| O25 | S23 | C26 | 109.7° | 110.6° |
| O25 | S23 | N22 | 104.1° | 104.3° |
| C26 | S23 | N22 | 104.7° | 104.4° |
| S23 | C26 | H5 | 109.5° | 109.4° |
| S23 | C26 | H6 | 109.5° | 109.5° |
| S23 | C26 | H7 | 109.4° | 109.5° |
| S23 | N22 | C20 | 123.4° | 120.0° |
| S23 | N22 | H16 | 105.9° | 120.0° |
| N22 | C20 | C19 | 121.6° | 120.0° |
| N22 | C20 | C21 | 118.7° | 120.1° |
| C20 | N22 | H16 | 105.9° | 120.0° |
| C20 | C19 | C18 | 119.7° | 120.1° |
| C19 | C20 | C21 | 119.6° | 119.9° |
| C20 | C19 | H15 | 120.2° | 120.0° |
| C19 | C18 | CL27 | 120.0° | 120.0° |
| C19 | C18 | C17 | 120.7° | 120.1° |
| C18 | C19 | H15 | 120.1° | 119.9° |
| C20 | C21 | C16 | 121.3° | 119.9° |
| C20 | C21 | H4 | 119.3° | 120.1° |
| CL27 | C18 | C17 | 119.3° | 119.9° |
| C18 | C17 | C16 | 120.6° | 120.0° |
| C18 | C17 | H3 | 119.7° | 120.0° |
| C21 | C16 | C17 | 118.1° | 119.9° |
| C21 | C16 | N15 | 117.4° | 120.0° |
| C16 | C21 | H4 | 119.4° | 120.0° |
| C17 | C16 | N15 | 124.5° | 120.0° |
| C16 | C17 | H3 | 119.7° | 120.0° |
| C16 | N15 | C13 | 125.8° | 120.0° |
| C16 | N15 | H14 | 117.1° | 120.0° |
| N15 | C13 | O14 | 121.6° | 120.0° |
| N15 | C13 | C11 | 121.4° | 120.0° |
| C13 | N15 | H14 | 117.1° | 120.0° |
| O14 | C13 | C11 | 117.0° | 120.0° |
| C13 | C11 | C12 | 126.6° | 125.2° |
| C13 | C11 | S10 | 124.7° | 125.2° |
| C12 | C11 | S10 | 108.7° | 109.6° |
| C11 | C12 | C8 | 114.7° | 113.4° |
| C11 | C12 | H13 | 122.7° | 123.3° |
| C11 | S10 | C9 | 92.4° | 91.9° |
| C12 | C8 | C9 | 113.8° | 114.4° |
| C12 | C8 | C7 | 120.2° | 122.8° |
| C8 | C12 | H13 | 122.7° | 123.3° |
| S10 | C9 | C8 | 110.5° | 110.8° |
| S10 | C9 | H12 | 124.8° | 124.6° |
| C5 | N6 | C7 | 122.5° | 121.6° |
| N6 | C5 | C4 | 120.8° | 120.9° |
| N6 | C5 | H2 | 119.6° | 119.6° |
| N6 | C7 | C8 | 116.2° | 119.8° |
| N6 | C7 | C2 | 119.6° | 120.5° |
| C9 | C8 | C7 | 126.0° | 122.8° |
| C8 | C9 | H12 | 124.8° | 124.6° |
| C8 | C7 | C2 | 124.2° | 119.7° |
| C5 | C4 | C3 | 119.0° | 119.4° |
| C5 | C4 | H1 | 120.5° | 120.3° |
| C4 | C5 | H2 | 119.6° | 119.5° |
| C7 | C2 | C3 | 118.7° | 119.1° |
| C7 | C2 | C1 | 123.6° | 120.5° |
| C4 | C3 | C2 | 119.3° | 118.5° |
| C3 | C4 | H1 | 120.5° | 120.3° |
| C4 | C3 | H11 | 120.3° | 120.8° |
| C3 | C2 | C1 | 117.6° | 120.4° |
| C2 | C3 | H11 | 120.4° | 120.7° |
| C2 | C1 | H8 | 109.5° | 109.5° |
| C2 | C1 | H9 | 109.5° | 109.5° |
| C2 | C1 | H10 | 109.5° | 109.4° |
| H5 | C26 | H6 | 109.5° | 109.4° |
| H5 | C26 | H7 | 109.5° | 109.5° |
| H6 | C26 | H7 | 109.5° | 109.5° |
| H8 | C1 | H9 | 109.5° | 109.5° |
| H8 | C1 | H10 | 109.4° | 109.5° |
| H9 | C1 | H10 | 109.5° | 109.4° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| O24 | S23 | O25 | C26 | 130.8° | 131.5° |
| O24 | S23 | O25 | N22 | 117.6° | 116.8° |
| O24 | S23 | C26 | N22 | 113.8° | 111.6° |
| O24 | S23 | N22 | C20 | 53.5° | 176.7° |
| O24 | S23 | C26 | H5 | 180.0° | 176.7° |
| O24 | S23 | C26 | H6 | 60.0° | 63.4° |
| O24 | S23 | C26 | H7 | 60.0° | 56.7° |
| O24 | S23 | N22 | H16 | 68.4° | 3.3° |
| O25 | S23 | C26 | N22 | 111.2° | 111.6° |
| O25 | S23 | N22 | C20 | 179.7° | 55.5° |
| O25 | S23 | C26 | H5 | 45.0° | 46.6° |
| O25 | S23 | C26 | H6 | 75.0° | 73.4° |
| O25 | S23 | C26 | H7 | 165.0° | 166.6° |
| O25 | S23 | N22 | H16 | 58.5° | 124.6° |
| C26 | S23 | N22 | C20 | 64.4° | 60.6° |
| S23 | C26 | H5 | H6 | 120.0° | 120.0° |
| S23 | C26 | H5 | H7 | 120.0° | 120.0° |
| S23 | C26 | H6 | H7 | 120.0° | 120.1° |
| C26 | S23 | N22 | H16 | 173.7° | 119.3° |
| S23 | N22 | C20 | H16 | 121.9° | 180.0° |
| S23 | N22 | C20 | C19 | 60.3° | 46.7° |
| S23 | N22 | C20 | C21 | 121.6° | 133.8° |
| N22 | S23 | C26 | H5 | 66.2° | 65.0° |
| N22 | S23 | C26 | H6 | 173.8° | 175.0° |
| N22 | S23 | C26 | H7 | 53.8° | 55.0° |
| N22 | C20 | C19 | C21 | 178.1° | 179.5° |
| N22 | C20 | C19 | C18 | 179.0° | 179.7° |
| N22 | C20 | C21 | C16 | 178.8° | 180.0° |
| N22 | C20 | C21 | H4 | 1.3° | 0.6° |
| N22 | C20 | C19 | H15 | 1.0° | 0.5° |
| C20 | C19 | C18 | H15 | 180.0° | 179.7° |
| C20 | C19 | C18 | CL27 | 179.4° | 180.0° |
| C20 | C19 | C18 | C17 | 0.7° | 0.1° |
| C19 | C20 | C21 | C16 | 0.6° | 0.5° |
| C19 | C20 | C21 | H4 | 179.4° | 179.9° |
| C19 | C20 | N22 | H16 | 61.6° | 133.3° |
| C18 | C19 | C20 | C21 | 0.9° | 0.2° |
| C19 | C18 | CL27 | C17 | 179.9° | 180.0° |
| C19 | C18 | C17 | C16 | 0.3° | 0.0° |
| C19 | C18 | C17 | H3 | 179.7° | 179.7° |
| C20 | C21 | C16 | H4 | 180.0° | 179.4° |
| C20 | C21 | C16 | C17 | 0.2° | 0.6° |
| C20 | C21 | C16 | N15 | 179.6° | 179.5° |
| C21 | C20 | C19 | H15 | 179.1° | 180.0° |
| C21 | C20 | N22 | H16 | 116.5° | 46.2° |
| CL27 | C18 | C17 | C16 | 179.8° | 180.0° |
| CL27 | C18 | C17 | H3 | 0.1° | 0.3° |
| CL27 | C18 | C19 | H15 | 0.6° | 0.3° |
| C18 | C17 | C16 | C21 | 0.0° | 0.3° |
| C18 | C17 | C16 | H3 | 180.0° | 179.8° |
| C18 | C17 | C16 | N15 | 179.8° | 179.7° |
| C17 | C18 | C19 | H15 | 179.2° | 179.7° |
| C21 | C16 | C17 | N15 | 179.8° | 180.0° |
| C21 | C16 | N15 | C13 | 166.7° | 34.6° |
| C21 | C16 | C17 | H3 | 180.0° | 180.0° |
| C21 | C16 | N15 | H14 | 13.3° | 145.5° |
| C17 | C16 | N15 | C13 | 13.1° | 145.5° |
| C17 | C16 | C21 | H4 | 179.9° | 179.9° |
| C17 | C16 | N15 | H14 | 166.9° | 34.5° |
| C16 | N15 | C13 | H14 | 180.0° | 180.0° |
| C16 | N15 | C13 | O14 | 0.1° | 5.1° |
| C16 | N15 | C13 | C11 | 179.2° | 174.8° |
| N15 | C16 | C17 | H3 | 0.2° | 0.0° |
| N15 | C16 | C21 | H4 | 0.4° | 0.1° |
| N15 | C13 | O14 | C11 | 179.1° | 180.0° |
| N15 | C13 | C11 | C12 | 4.9° | 180.0° |
| N15 | C13 | C11 | S10 | 175.9° | 0.5° |
| O14 | C13 | C11 | C12 | 174.2° | 0.0° |
| O14 | C13 | C11 | S10 | 4.9° | 179.5° |
| O14 | C13 | N15 | H14 | 179.8° | 174.8° |
| C13 | C11 | C12 | S10 | 179.3° | 179.6° |
| C13 | C11 | C12 | C8 | 179.7° | 180.0° |
| C13 | C11 | S10 | C9 | 179.3° | 179.9° |
| C13 | C11 | C12 | H13 | 0.3° | 0.1° |
| C11 | C13 | N15 | H14 | 0.7° | 5.2° |
| C11 | C12 | C8 | H13 | 180.0° | 180.0° |
| C12 | C11 | S10 | C9 | 0.0° | 0.3° |
| C11 | C12 | C8 | C9 | 0.7° | 0.4° |
| C11 | C12 | C8 | C7 | 179.9° | 179.8° |
| S10 | C11 | C12 | C8 | 0.4° | 0.4° |
| C11 | S10 | C9 | C8 | 0.3° | 0.1° |
| C11 | S10 | C9 | H12 | 179.7° | 179.9° |
| S10 | C11 | C12 | H13 | 179.6° | 179.5° |
| C12 | C8 | C9 | S10 | 0.6° | 0.2° |
| C12 | C8 | C7 | N6 | 41.2° | 34.7° |
| C12 | C8 | C9 | C7 | 179.1° | 179.8° |
| C12 | C8 | C7 | C2 | 137.9° | 144.7° |
| C12 | C8 | C9 | H12 | 179.4° | 179.7° |
| S10 | C9 | C8 | H12 | 180.0° | 179.9° |
| S10 | C9 | C8 | C7 | 179.7° | 180.0° |
| C5 | N6 | C7 | C8 | 179.6° | 179.7° |
| N6 | C5 | C4 | H2 | 180.0° | 179.9° |
| C5 | N6 | C7 | C2 | 0.5° | 0.3° |
| N6 | C5 | C4 | C3 | 0.1° | 0.0° |
| N6 | C5 | C4 | H1 | 179.9° | 179.8° |
| N6 | C7 | C8 | C9 | 137.9° | 145.5° |
| N6 | C7 | C8 | C2 | 179.1° | 179.4° |
| C7 | N6 | C5 | C4 | 0.2° | 0.0° |
| N6 | C7 | C2 | C3 | 0.4° | 0.6° |
| N6 | C7 | C2 | C1 | 179.6° | 179.5° |
| C7 | N6 | C5 | H2 | 179.8° | 180.0° |
| C9 | C8 | C7 | C2 | 43.0° | 35.0° |
| C9 | C8 | C12 | H13 | 179.3° | 179.5° |
| C8 | C7 | C2 | C3 | 179.5° | 180.0° |
| C8 | C7 | C2 | C1 | 0.5° | 0.0° |
| C7 | C8 | C9 | H12 | 0.3° | 0.1° |
| C7 | C8 | C12 | H13 | 0.1° | 0.3° |
| C5 | C4 | C3 | H1 | 180.0° | 179.7° |
| C5 | C4 | C3 | C2 | 0.1° | 0.3° |
| C5 | C4 | C3 | H11 | 179.9° | 179.7° |
| C7 | C2 | C3 | C4 | 0.1° | 0.5° |
| C7 | C2 | C3 | C1 | 180.0° | 180.0° |
| C7 | C2 | C1 | H8 | 90.0° | 90.0° |
| C7 | C2 | C1 | H9 | 150.0° | 149.9° |
| C7 | C2 | C1 | H10 | 30.0° | 30.0° |
| C7 | C2 | C3 | H11 | 179.9° | 179.5° |
| C4 | C3 | C2 | H11 | 180.0° | 180.0° |
| C4 | C3 | C2 | C1 | 179.9° | 179.5° |
| C3 | C4 | C5 | H2 | 179.9° | 180.0° |
| C2 | C3 | C4 | H1 | 179.9° | 180.0° |
| C3 | C2 | C1 | H8 | 90.0° | 90.0° |
| C3 | C2 | C1 | H9 | 30.0° | 30.1° |
| C3 | C2 | C1 | H10 | 150.0° | 150.0° |
| C2 | C1 | H8 | H9 | 120.0° | 120.0° |
| C2 | C1 | H8 | H10 | 120.0° | 120.0° |
| C2 | C1 | H9 | H10 | 120.0° | 120.0° |
| C1 | C2 | C3 | H11 | 0.1° | 0.5° |
| H1 | C4 | C5 | H2 | 0.1° | 0.3° |
| H1 | C4 | C3 | H11 | 0.1° | 0.0° |
| H5 | C26 | H6 | H7 | 120.0° | 120.0° |
| H8 | C1 | H9 | H10 | 119.9° | 120.0° |
