A1BKZ
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| O4 | S2 | doub | 1.42Å | 1.42Å | |
| O3 | S2 | doub | 1.42Å | 1.42Å | |
| S2 | C1 | sing | 1.81Å | 1.81Å | |
| S2 | N5 | sing | 1.66Å | 1.65Å | |
| N5 | C6 | sing | 1.40Å | 1.40Å | |
| C7 | C6 | doub | 1.39Å | 1.39Å | Aromatic |
| C7 | C8 | sing | 1.38Å | 1.38Å | Aromatic |
| C6 | C25 | sing | 1.39Å | 1.39Å | Aromatic |
| C8 | C9 | doub | 1.38Å | 1.38Å | Aromatic |
| C25 | C10 | doub | 1.39Å | 1.39Å | Aromatic |
| C9 | C10 | sing | 1.39Å | 1.40Å | Aromatic |
| C10 | N11 | sing | 1.40Å | 1.41Å | |
| N11 | C12 | sing | 1.35Å | 1.36Å | |
| O13 | C12 | doub | 1.22Å | 1.21Å | |
| C12 | C14 | sing | 1.47Å | 1.47Å | |
| C14 | C15 | doub | 1.36Å | 1.36Å | Aromatic |
| C14 | S18 | sing | 1.76Å | 1.76Å | Aromatic |
| C15 | C16 | sing | 1.39Å | 1.38Å | Aromatic |
| S18 | C17 | sing | 1.71Å | 1.70Å | Aromatic |
| C24 | C23 | doub | 1.38Å | 1.38Å | Aromatic |
| C24 | C19 | sing | 1.39Å | 1.40Å | Aromatic |
| C16 | C19 | sing | 1.48Å | 1.49Å | |
| C16 | C17 | doub | 1.36Å | 1.36Å | Aromatic |
| C23 | C22 | sing | 1.38Å | 1.38Å | Aromatic |
| C19 | C20 | doub | 1.39Å | 1.40Å | Aromatic |
| C22 | C21 | doub | 1.38Å | 1.38Å | Aromatic |
| C20 | C21 | sing | 1.38Å | 1.38Å | Aromatic |
| C7 | H1 | sing | 1.08Å | 1.08Å | |
| C8 | H2 | sing | 1.08Å | 1.08Å | |
| C15 | H3 | sing | 1.08Å | 1.08Å | |
| C17 | H4 | sing | 1.08Å | 1.08Å | |
| C20 | H5 | sing | 1.08Å | 1.08Å | |
| C21 | H6 | sing | 1.08Å | 1.08Å | |
| C22 | H7 | sing | 1.08Å | 1.08Å | |
| C24 | H8 | sing | 1.08Å | 1.08Å | |
| C1 | H9 | sing | 1.09Å | 1.10Å | |
| C1 | H10 | sing | 1.09Å | 1.10Å | |
| C1 | H11 | sing | 1.09Å | 1.10Å | |
| N5 | H12 | sing | 0.97Å | 1.00Å | |
| C9 | H13 | sing | 1.08Å | 1.08Å | |
| N11 | H14 | sing | 0.97Å | 1.00Å | |
| C23 | H15 | sing | 1.08Å | 1.08Å | |
| C25 | H16 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| O4 | S2 | O3 | 119.6° | 121.1° |
| O4 | S2 | C1 | 110.9° | 110.5° |
| O4 | S2 | N5 | 104.9° | 104.3° |
| O3 | S2 | C1 | 110.3° | 110.5° |
| O3 | S2 | N5 | 105.1° | 104.3° |
| C1 | S2 | N5 | 104.4° | 104.4° |
| S2 | C1 | H9 | 109.5° | 109.4° |
| S2 | C1 | H10 | 109.4° | 109.5° |
| S2 | C1 | H11 | 109.4° | 109.5° |
| S2 | N5 | C6 | 121.8° | 120.0° |
| S2 | N5 | H12 | 106.3° | 120.0° |
| N5 | C6 | C7 | 121.0° | 120.1° |
| N5 | C6 | C25 | 119.3° | 120.0° |
| C6 | N5 | H12 | 106.3° | 120.0° |
| C6 | C7 | C8 | 119.8° | 120.1° |
| C7 | C6 | C25 | 119.7° | 119.9° |
| C6 | C7 | H1 | 120.1° | 119.9° |
| C7 | C8 | C9 | 120.5° | 120.1° |
| C8 | C7 | H1 | 120.1° | 120.0° |
| C7 | C8 | H2 | 119.7° | 119.9° |
| C6 | C25 | C10 | 121.1° | 119.9° |
| C6 | C25 | H16 | 119.4° | 120.0° |
| C8 | C9 | C10 | 120.7° | 120.1° |
| C9 | C8 | H2 | 119.8° | 119.9° |
| C8 | C9 | H13 | 119.7° | 119.9° |
| C25 | C10 | C9 | 118.2° | 120.0° |
| C25 | C10 | N11 | 117.1° | 120.0° |
| C10 | C25 | H16 | 119.4° | 120.1° |
| C9 | C10 | N11 | 124.7° | 120.0° |
| C10 | C9 | H13 | 119.6° | 120.0° |
| C10 | N11 | C12 | 125.3° | 120.0° |
| C10 | N11 | H14 | 117.4° | 120.0° |
| N11 | C12 | O13 | 120.8° | 120.0° |
| N11 | C12 | C14 | 122.0° | 120.0° |
| C12 | N11 | H14 | 117.3° | 120.0° |
| O13 | C12 | C14 | 117.3° | 120.0° |
| C12 | C14 | C15 | 127.4° | 125.2° |
| C12 | C14 | S18 | 123.9° | 125.2° |
| C15 | C14 | S18 | 108.6° | 109.6° |
| C14 | C15 | C16 | 114.2° | 113.3° |
| C14 | C15 | H3 | 122.9° | 123.3° |
| C14 | S18 | C17 | 92.4° | 91.8° |
| C15 | C16 | C19 | 122.5° | 122.8° |
| C15 | C16 | C17 | 114.2° | 114.4° |
| C16 | C15 | H3 | 122.9° | 123.3° |
| S18 | C17 | C16 | 110.6° | 110.8° |
| S18 | C17 | H4 | 124.7° | 124.6° |
| C23 | C24 | C19 | 120.0° | 119.9° |
| C24 | C23 | C22 | 120.4° | 120.1° |
| C23 | C24 | H8 | 120.0° | 120.1° |
| C24 | C23 | H15 | 119.8° | 119.9° |
| C24 | C19 | C16 | 120.7° | 120.1° |
| C24 | C19 | C20 | 119.2° | 119.8° |
| C19 | C24 | H8 | 120.0° | 120.1° |
| C19 | C16 | C17 | 123.3° | 122.8° |
| C16 | C19 | C20 | 120.1° | 120.1° |
| C16 | C17 | H4 | 124.7° | 124.6° |
| C23 | C22 | C21 | 120.1° | 120.2° |
| C23 | C22 | H7 | 119.9° | 119.9° |
| C22 | C23 | H15 | 119.8° | 120.0° |
| C19 | C20 | C21 | 120.3° | 119.9° |
| C19 | C20 | H5 | 119.8° | 120.1° |
| C22 | C21 | C20 | 120.0° | 120.1° |
| C22 | C21 | H6 | 120.0° | 120.0° |
| C21 | C22 | H7 | 119.9° | 119.9° |
| C21 | C20 | H5 | 119.9° | 120.0° |
| C20 | C21 | H6 | 120.0° | 119.9° |
| H9 | C1 | H10 | 109.4° | 109.5° |
| H9 | C1 | H11 | 109.5° | 109.5° |
| H10 | C1 | H11 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| O4 | S2 | O3 | C1 | 130.5° | 131.5° |
| O4 | S2 | O3 | N5 | 117.5° | 116.8° |
| O4 | S2 | C1 | N5 | 112.6° | 111.7° |
| O4 | S2 | N5 | C6 | 51.5° | 179.4° |
| O4 | S2 | C1 | H9 | 180.0° | 46.9° |
| O4 | S2 | C1 | H10 | 60.0° | 73.1° |
| O4 | S2 | C1 | H11 | 60.0° | 166.9° |
| O4 | S2 | N5 | H12 | 70.2° | 0.6° |
| O3 | S2 | C1 | N5 | 112.5° | 111.6° |
| O3 | S2 | N5 | C6 | 178.6° | 52.7° |
| O3 | S2 | C1 | H9 | 45.0° | 176.3° |
| O3 | S2 | C1 | H10 | 74.9° | 63.7° |
| O3 | S2 | C1 | H11 | 165.1° | 56.4° |
| O3 | S2 | N5 | H12 | 56.9° | 127.3° |
| C1 | S2 | N5 | C6 | 65.3° | 63.4° |
| S2 | C1 | H9 | H10 | 120.0° | 120.0° |
| S2 | C1 | H9 | H11 | 120.0° | 120.0° |
| S2 | C1 | H10 | H11 | 120.0° | 120.0° |
| C1 | S2 | N5 | H12 | 173.0° | 116.6° |
| S2 | N5 | C6 | H12 | 121.7° | 180.0° |
| S2 | N5 | C6 | C7 | 65.9° | 74.9° |
| S2 | N5 | C6 | C25 | 115.4° | 104.7° |
| N5 | S2 | C1 | H9 | 67.5° | 64.7° |
| N5 | S2 | C1 | H10 | 172.6° | 175.3° |
| N5 | S2 | C1 | H11 | 52.6° | 55.2° |
| N5 | C6 | C7 | C25 | 178.8° | 179.7° |
| N5 | C6 | C7 | C8 | 179.4° | 179.7° |
| N5 | C6 | C25 | C10 | 179.7° | 179.7° |
| N5 | C6 | C7 | H1 | 0.6° | 0.2° |
| N5 | C6 | C25 | H16 | 0.3° | 0.3° |
| C6 | C7 | C8 | H1 | 180.0° | 179.9° |
| C6 | C7 | C8 | C9 | 0.5° | 0.0° |
| C7 | C6 | C25 | C10 | 0.9° | 0.0° |
| C6 | C7 | C8 | H2 | 179.5° | 179.9° |
| C7 | C6 | N5 | H12 | 55.8° | 105.0° |
| C7 | C6 | C25 | H16 | 179.1° | 180.0° |
| C8 | C7 | C6 | C25 | 0.7° | 0.0° |
| C7 | C8 | C9 | H2 | 180.0° | 179.9° |
| C7 | C8 | C9 | C10 | 0.6° | 0.0° |
| C7 | C8 | C9 | H13 | 179.4° | 180.0° |
| C6 | C25 | C10 | H16 | 180.0° | 180.0° |
| C6 | C25 | C10 | C9 | 1.0° | 0.0° |
| C6 | C25 | C10 | N11 | 179.5° | 180.0° |
| C25 | C6 | C7 | H1 | 179.4° | 179.9° |
| C25 | C6 | N5 | H12 | 122.9° | 75.3° |
| C8 | C9 | C10 | C25 | 0.8° | 0.0° |
| C8 | C9 | C10 | H13 | 180.0° | 180.0° |
| C8 | C9 | C10 | N11 | 179.3° | 180.0° |
| C9 | C8 | C7 | H1 | 179.5° | 179.9° |
| C25 | C10 | C9 | N11 | 178.4° | 180.0° |
| C25 | C10 | N11 | C12 | 173.8° | 35.7° |
| C25 | C10 | C9 | H13 | 179.2° | 180.0° |
| C25 | C10 | N11 | H14 | 6.2° | 144.3° |
| C9 | C10 | N11 | C12 | 4.6° | 144.4° |
| C10 | C9 | C8 | H2 | 179.4° | 180.0° |
| C9 | C10 | N11 | H14 | 175.4° | 35.7° |
| C9 | C10 | C25 | H16 | 179.0° | 180.0° |
| C10 | N11 | C12 | H14 | 180.0° | 180.0° |
| C10 | N11 | C12 | O13 | 0.6° | 4.8° |
| C10 | N11 | C12 | C14 | 178.4° | 175.3° |
| N11 | C10 | C9 | H13 | 0.7° | 0.0° |
| N11 | C10 | C25 | H16 | 0.4° | 0.0° |
| N11 | C12 | O13 | C14 | 179.1° | 180.0° |
| N11 | C12 | C14 | C15 | 6.9° | 180.0° |
| N11 | C12 | C14 | S18 | 174.9° | 0.0° |
| O13 | C12 | C14 | C15 | 172.2° | 0.0° |
| O13 | C12 | C14 | S18 | 6.0° | 180.0° |
| O13 | C12 | N11 | H14 | 179.4° | 175.2° |
| C12 | C14 | C15 | S18 | 178.4° | 180.0° |
| C12 | C14 | C15 | C16 | 179.2° | 180.0° |
| C12 | C14 | S18 | C17 | 179.0° | 179.8° |
| C12 | C14 | C15 | H3 | 0.8° | 0.2° |
| C14 | C12 | N11 | H14 | 1.6° | 4.8° |
| C14 | C15 | C16 | H3 | 180.0° | 179.8° |
| C15 | C14 | S18 | C17 | 0.6° | 0.2° |
| C14 | C15 | C16 | C19 | 179.9° | 179.8° |
| C14 | C15 | C16 | C17 | 0.7° | 0.3° |
| S18 | C14 | C15 | C16 | 0.8° | 0.0° |
| C14 | S18 | C17 | C16 | 0.2° | 0.4° |
| S18 | C14 | C15 | H3 | 179.2° | 179.8° |
| C14 | S18 | C17 | H4 | 179.8° | 179.9° |
| C15 | C16 | C17 | S18 | 0.2° | 0.4° |
| C15 | C16 | C19 | C24 | 36.1° | 180.0° |
| C15 | C16 | C19 | C17 | 179.1° | 180.0° |
| C15 | C16 | C19 | C20 | 143.1° | 0.5° |
| C15 | C16 | C17 | H4 | 179.7° | 180.0° |
| S18 | C17 | C16 | C19 | 179.4° | 179.6° |
| S18 | C17 | C16 | H4 | 180.0° | 179.5° |
| C23 | C24 | C19 | H8 | 180.0° | 179.3° |
| C23 | C24 | C19 | C16 | 179.5° | 180.0° |
| C24 | C23 | C22 | H15 | 180.0° | 179.2° |
| C23 | C24 | C19 | C20 | 0.3° | 0.5° |
| C24 | C23 | C22 | C21 | 0.1° | 0.6° |
| C24 | C23 | C22 | H7 | 180.0° | 179.6° |
| C24 | C19 | C16 | C20 | 179.2° | 179.5° |
| C24 | C19 | C16 | C17 | 144.8° | 0.0° |
| C19 | C24 | C23 | C22 | 0.1° | 0.8° |
| C24 | C19 | C20 | C21 | 0.4° | 0.0° |
| C24 | C19 | C20 | H5 | 179.6° | 179.8° |
| C19 | C24 | C23 | H15 | 179.9° | 180.0° |
| C16 | C19 | C20 | C21 | 179.6° | 179.6° |
| C19 | C16 | C15 | H3 | 0.1° | 0.0° |
| C19 | C16 | C17 | H4 | 0.6° | 0.1° |
| C16 | C19 | C20 | H5 | 0.4° | 0.2° |
| C16 | C19 | C24 | H8 | 0.5° | 0.7° |
| C17 | C16 | C19 | C20 | 36.0° | 179.5° |
| C17 | C16 | C15 | H3 | 179.3° | 180.0° |
| C23 | C22 | C21 | H7 | 180.0° | 179.9° |
| C23 | C22 | C21 | C20 | 0.0° | 0.1° |
| C23 | C22 | C21 | H6 | 180.0° | 180.0° |
| C22 | C23 | C24 | H8 | 179.9° | 180.0° |
| C19 | C20 | C21 | C22 | 0.2° | 0.2° |
| C19 | C20 | C21 | H5 | 180.0° | 179.8° |
| C19 | C20 | C21 | H6 | 179.8° | 179.7° |
| C20 | C19 | C24 | H8 | 179.7° | 179.8° |
| C22 | C21 | C20 | H6 | 180.0° | 179.9° |
| C22 | C21 | C20 | H5 | 179.8° | 180.0° |
| C21 | C22 | C23 | H15 | 179.9° | 179.8° |
| C20 | C21 | C22 | H7 | 180.0° | 180.0° |
| H1 | C7 | C8 | H2 | 0.5° | 0.0° |
| H2 | C8 | C9 | H13 | 0.6° | 0.0° |
| H5 | C20 | C21 | H6 | 0.2° | 0.1° |
| H6 | C21 | C22 | H7 | 0.0° | 0.1° |
| H7 | C22 | C23 | H15 | 0.0° | 0.3° |
| H8 | C24 | C23 | H15 | 0.1° | 0.7° |
| H9 | C1 | H10 | H11 | 120.0° | 120.0° |
