A1BK0
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| O20 | S18 | doub | 1.42Å | 1.42Å | |
| O19 | S18 | doub | 1.42Å | 1.42Å | |
| S18 | C21 | sing | 1.81Å | 1.81Å | |
| S18 | N17 | sing | 1.66Å | 1.66Å | |
| N17 | C15 | sing | 1.40Å | 1.40Å | |
| C14 | C15 | doub | 1.39Å | 1.39Å | Aromatic |
| C14 | C13 | sing | 1.38Å | 1.38Å | Aromatic |
| C15 | C16 | sing | 1.39Å | 1.39Å | Aromatic |
| C13 | C12 | doub | 1.38Å | 1.38Å | Aromatic |
| C16 | C11 | doub | 1.39Å | 1.39Å | Aromatic |
| C12 | C11 | sing | 1.39Å | 1.40Å | Aromatic |
| C11 | N10 | sing | 1.40Å | 1.41Å | |
| N10 | C8 | sing | 1.35Å | 1.36Å | |
| O9 | C8 | doub | 1.22Å | 1.21Å | |
| C8 | C6 | sing | 1.48Å | 1.47Å | |
| C6 | N7 | doub | 1.32Å | 1.32Å | Aromatic |
| C6 | C5 | sing | 1.41Å | 1.41Å | Aromatic |
| N7 | N3 | sing | 1.28Å | 1.28Å | Aromatic |
| C5 | C4 | doub | 1.35Å | 1.35Å | Aromatic |
| C1 | C2 | sing | 1.53Å | 1.53Å | |
| N3 | C4 | sing | 1.35Å | 1.35Å | Aromatic |
| N3 | C2 | sing | 1.46Å | 1.46Å | |
| C4 | C22 | sing | 1.51Å | 1.51Å | |
| C1 | H1 | sing | 1.09Å | 1.10Å | |
| C1 | H2 | sing | 1.09Å | 1.10Å | |
| C1 | H3 | sing | 1.09Å | 1.10Å | |
| C2 | H4 | sing | 1.09Å | 1.10Å | |
| C2 | H5 | sing | 1.09Å | 1.10Å | |
| C12 | H6 | sing | 1.08Å | 1.08Å | |
| C13 | H7 | sing | 1.08Å | 1.08Å | |
| C14 | H8 | sing | 1.08Å | 1.08Å | |
| C16 | H9 | sing | 1.08Å | 1.08Å | |
| C21 | H10 | sing | 1.09Å | 1.10Å | |
| C21 | H11 | sing | 1.09Å | 1.10Å | |
| C21 | H12 | sing | 1.09Å | 1.10Å | |
| C22 | H13 | sing | 1.09Å | 1.10Å | |
| C22 | H14 | sing | 1.09Å | 1.10Å | |
| C22 | H15 | sing | 1.09Å | 1.10Å | |
| C5 | H16 | sing | 1.08Å | 1.08Å | |
| N10 | H17 | sing | 0.97Å | 1.00Å | |
| N17 | H18 | sing | 0.97Å | 1.00Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| O20 | S18 | O19 | 121.1° | 121.1° |
| O20 | S18 | C21 | 110.4° | 110.5° |
| O20 | S18 | N17 | 103.8° | 104.2° |
| O19 | S18 | C21 | 110.3° | 110.6° |
| O19 | S18 | N17 | 104.2° | 104.3° |
| C21 | S18 | N17 | 105.5° | 104.4° |
| S18 | C21 | H10 | 109.5° | 109.5° |
| S18 | C21 | H11 | 109.5° | 109.4° |
| S18 | C21 | H12 | 109.5° | 109.5° |
| S18 | N17 | C15 | 120.3° | 120.0° |
| S18 | N17 | H18 | 106.7° | 120.0° |
| N17 | C15 | C14 | 119.9° | 120.1° |
| N17 | C15 | C16 | 120.0° | 120.1° |
| C15 | N17 | H18 | 106.7° | 120.0° |
| C15 | C14 | C13 | 119.5° | 120.1° |
| C14 | C15 | C16 | 120.1° | 119.9° |
| C15 | C14 | H8 | 120.2° | 119.9° |
| C14 | C13 | C12 | 120.5° | 120.1° |
| C14 | C13 | H7 | 119.7° | 120.0° |
| C13 | C14 | H8 | 120.2° | 120.0° |
| C15 | C16 | C11 | 120.8° | 119.9° |
| C15 | C16 | H9 | 119.6° | 120.1° |
| C13 | C12 | C11 | 120.7° | 120.1° |
| C13 | C12 | H6 | 119.6° | 120.0° |
| C12 | C13 | H7 | 119.7° | 119.9° |
| C16 | C11 | C12 | 118.3° | 119.9° |
| C16 | C11 | N10 | 117.3° | 120.0° |
| C11 | C16 | H9 | 119.6° | 120.1° |
| C12 | C11 | N10 | 124.4° | 120.0° |
| C11 | C12 | H6 | 119.6° | 120.0° |
| C11 | N10 | C8 | 125.5° | 120.0° |
| C11 | N10 | H17 | 117.2° | 120.0° |
| N10 | C8 | O9 | 122.9° | 120.0° |
| N10 | C8 | C6 | 119.4° | 120.0° |
| C8 | N10 | H17 | 117.3° | 120.0° |
| O9 | C8 | C6 | 117.7° | 120.0° |
| C8 | C6 | N7 | 126.7° | 126.5° |
| C8 | C6 | C5 | 126.2° | 126.5° |
| N7 | C6 | C5 | 107.1° | 107.0° |
| C6 | N7 | N3 | 110.0° | 110.1° |
| C6 | C5 | C4 | 105.6° | 105.5° |
| C6 | C5 | H16 | 127.2° | 127.2° |
| N7 | N3 | C4 | 110.2° | 110.3° |
| N7 | N3 | C2 | 124.0° | 124.9° |
| C5 | C4 | N3 | 107.1° | 107.2° |
| C5 | C4 | C22 | 125.4° | 126.4° |
| C4 | C5 | H16 | 127.2° | 127.3° |
| C1 | C2 | N3 | 108.8° | 109.5° |
| C2 | C1 | H1 | 109.5° | 109.5° |
| C2 | C1 | H2 | 109.5° | 109.5° |
| C2 | C1 | H3 | 109.5° | 109.5° |
| C1 | C2 | H4 | 109.6° | 109.4° |
| C1 | C2 | H5 | 109.7° | 109.5° |
| C4 | N3 | C2 | 125.9° | 124.8° |
| N3 | C4 | C22 | 127.5° | 126.4° |
| N3 | C2 | H4 | 109.7° | 109.5° |
| N3 | C2 | H5 | 109.6° | 109.5° |
| C4 | C22 | H13 | 109.5° | 109.5° |
| C4 | C22 | H14 | 109.5° | 109.5° |
| C4 | C22 | H15 | 109.5° | 109.4° |
| H1 | C1 | H2 | 109.5° | 109.5° |
| H1 | C1 | H3 | 109.5° | 109.5° |
| H2 | C1 | H3 | 109.5° | 109.4° |
| H4 | C2 | H5 | 109.5° | 109.4° |
| H10 | C21 | H11 | 109.5° | 109.5° |
| H10 | C21 | H12 | 109.5° | 109.5° |
| H11 | C21 | H12 | 109.5° | 109.5° |
| H13 | C22 | H14 | 109.4° | 109.5° |
| H13 | C22 | H15 | 109.5° | 109.5° |
| H14 | C22 | H15 | 109.4° | 109.4° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| O20 | S18 | O19 | C21 | 131.1° | 131.5° |
| O20 | S18 | O19 | N17 | 116.1° | 116.7° |
| O20 | S18 | C21 | N17 | 111.6° | 111.6° |
| O20 | S18 | N17 | C15 | 83.1° | 179.0° |
| O20 | S18 | C21 | H10 | 180.0° | 51.6° |
| O20 | S18 | C21 | H11 | 60.0° | 68.4° |
| O20 | S18 | C21 | H12 | 60.0° | 171.6° |
| O20 | S18 | N17 | H18 | 38.4° | 1.1° |
| O19 | S18 | C21 | N17 | 112.0° | 111.6° |
| O19 | S18 | N17 | C15 | 149.3° | 51.1° |
| O19 | S18 | C21 | H10 | 43.6° | 171.6° |
| O19 | S18 | C21 | H11 | 76.4° | 68.4° |
| O19 | S18 | C21 | H12 | 163.6° | 51.6° |
| O19 | S18 | N17 | H18 | 89.2° | 129.0° |
| C21 | S18 | N17 | C15 | 33.1° | 65.0° |
| S18 | C21 | H10 | H11 | 120.0° | 120.0° |
| S18 | C21 | H10 | H12 | 120.0° | 120.0° |
| S18 | C21 | H11 | H12 | 120.0° | 120.0° |
| C21 | S18 | N17 | H18 | 154.6° | 114.9° |
| S18 | N17 | C15 | H18 | 121.5° | 179.9° |
| S18 | N17 | C15 | C14 | 69.5° | 45.0° |
| S18 | N17 | C15 | C16 | 110.5° | 134.8° |
| N17 | S18 | C21 | H10 | 68.4° | 60.0° |
| N17 | S18 | C21 | H11 | 171.6° | 180.0° |
| N17 | S18 | C21 | H12 | 51.6° | 60.0° |
| N17 | C15 | C14 | C16 | 180.0° | 179.7° |
| N17 | C15 | C14 | C13 | 179.9° | 180.0° |
| N17 | C15 | C16 | C11 | 180.0° | 179.7° |
| N17 | C15 | C14 | H8 | 0.1° | 0.3° |
| N17 | C15 | C16 | H9 | 0.0° | 0.2° |
| C15 | C14 | C13 | H8 | 180.0° | 179.7° |
| C15 | C14 | C13 | C12 | 0.1° | 0.0° |
| C14 | C15 | C16 | C11 | 0.0° | 0.5° |
| C15 | C14 | C13 | H7 | 179.9° | 179.9° |
| C14 | C15 | C16 | H9 | 180.0° | 179.9° |
| C14 | C15 | N17 | H18 | 52.0° | 135.1° |
| C13 | C14 | C15 | C16 | 0.1° | 0.3° |
| C14 | C13 | C12 | H7 | 180.0° | 179.9° |
| C14 | C13 | C12 | C11 | 0.0° | 0.1° |
| C14 | C13 | C12 | H6 | 180.0° | 180.0° |
| C15 | C16 | C11 | H9 | 180.0° | 179.5° |
| C15 | C16 | C11 | C12 | 0.1° | 0.5° |
| C15 | C16 | C11 | N10 | 180.0° | 179.8° |
| C16 | C15 | C14 | H8 | 179.9° | 180.0° |
| C16 | C15 | N17 | H18 | 128.0° | 45.2° |
| C13 | C12 | C11 | C16 | 0.1° | 0.2° |
| C13 | C12 | C11 | H6 | 180.0° | 180.0° |
| C13 | C12 | C11 | N10 | 180.0° | 179.9° |
| C12 | C13 | C14 | H8 | 179.9° | 179.7° |
| C16 | C11 | C12 | N10 | 179.9° | 179.7° |
| C16 | C11 | N10 | C8 | 169.6° | 33.6° |
| C16 | C11 | C12 | H6 | 179.9° | 179.7° |
| C16 | C11 | N10 | H17 | 10.4° | 146.4° |
| C12 | C11 | N10 | C8 | 10.4° | 146.7° |
| C11 | C12 | C13 | H7 | 180.0° | 179.9° |
| C12 | C11 | C16 | H9 | 180.0° | 180.0° |
| C12 | C11 | N10 | H17 | 169.6° | 33.3° |
| C11 | N10 | C8 | H17 | 180.0° | 180.0° |
| C11 | N10 | C8 | O9 | 0.3° | 5.2° |
| C11 | N10 | C8 | C6 | 179.4° | 174.7° |
| N10 | C11 | C12 | H6 | 0.0° | 0.0° |
| N10 | C11 | C16 | H9 | 0.0° | 0.2° |
| N10 | C8 | O9 | C6 | 179.7° | 179.9° |
| N10 | C8 | C6 | N7 | 28.8° | 0.1° |
| N10 | C8 | C6 | C5 | 151.9° | 179.5° |
| O9 | C8 | C6 | N7 | 150.9° | 179.9° |
| O9 | C8 | C6 | C5 | 28.4° | 0.6° |
| O9 | C8 | N10 | H17 | 179.8° | 174.8° |
| C8 | C6 | N7 | C5 | 179.4° | 179.6° |
| C8 | C6 | N7 | N3 | 179.5° | 180.0° |
| C8 | C6 | C5 | C4 | 179.6° | 179.8° |
| C8 | C6 | C5 | H16 | 0.5° | 0.2° |
| C6 | C8 | N10 | H17 | 0.6° | 5.3° |
| N7 | C6 | C5 | C4 | 0.2° | 0.3° |
| C6 | N7 | N3 | C4 | 0.0° | 0.4° |
| C6 | N7 | N3 | C2 | 179.7° | 179.8° |
| N7 | C6 | C5 | H16 | 179.8° | 179.8° |
| C5 | C6 | N7 | N3 | 0.1° | 0.4° |
| C6 | C5 | C4 | H16 | 180.0° | 180.0° |
| C6 | C5 | C4 | N3 | 0.2° | 0.0° |
| C6 | C5 | C4 | C22 | 179.7° | 180.0° |
| N7 | N3 | C4 | C5 | 0.1° | 0.2° |
| N7 | N3 | C2 | C1 | 64.0° | 90.3° |
| N7 | N3 | C4 | C2 | 179.7° | 179.7° |
| N7 | N3 | C4 | C22 | 179.7° | 179.7° |
| N7 | N3 | C2 | H4 | 55.9° | 149.7° |
| N7 | N3 | C2 | H5 | 176.1° | 29.7° |
| C5 | C4 | N3 | C22 | 179.9° | 180.0° |
| C5 | C4 | N3 | C2 | 179.8° | 180.0° |
| C5 | C4 | C22 | H13 | 90.1° | 90.0° |
| C5 | C4 | C22 | H14 | 149.9° | 30.1° |
| C5 | C4 | C22 | H15 | 30.0° | 150.0° |
| C1 | C2 | N3 | C4 | 115.6° | 90.0° |
| C1 | C2 | N3 | H4 | 119.9° | 120.0° |
| C1 | C2 | N3 | H5 | 119.9° | 120.0° |
| C2 | C1 | H1 | H2 | 120.0° | 120.0° |
| C2 | C1 | H1 | H3 | 120.0° | 120.0° |
| C2 | C1 | H2 | H3 | 120.0° | 120.0° |
| C1 | C2 | H4 | H5 | 120.3° | 119.9° |
| C4 | N3 | C2 | H4 | 124.5° | 30.0° |
| C4 | N3 | C2 | H5 | 4.2° | 150.0° |
| N3 | C4 | C22 | H13 | 90.1° | 90.0° |
| N3 | C4 | C22 | H14 | 29.9° | 150.0° |
| N3 | C4 | C22 | H15 | 149.9° | 30.1° |
| N3 | C4 | C5 | H16 | 179.8° | 180.0° |
| C2 | N3 | C4 | C22 | 0.1° | 0.0° |
| N3 | C2 | C1 | H1 | 180.0° | 180.0° |
| N3 | C2 | C1 | H2 | 60.0° | 60.0° |
| N3 | C2 | C1 | H3 | 60.0° | 60.0° |
| N3 | C2 | H4 | H5 | 120.3° | 120.0° |
| C4 | C22 | H13 | H14 | 120.0° | 120.0° |
| C4 | C22 | H13 | H15 | 120.0° | 120.0° |
| C4 | C22 | H14 | H15 | 120.0° | 119.9° |
| C22 | C4 | C5 | H16 | 0.3° | 0.1° |
| H1 | C1 | H2 | H3 | 120.0° | 120.0° |
| H1 | C1 | C2 | H4 | 60.1° | 60.0° |
| H1 | C1 | C2 | H5 | 60.1° | 60.0° |
| H2 | C1 | C2 | H4 | 59.9° | 60.1° |
| H2 | C1 | C2 | H5 | 179.9° | 180.0° |
| H3 | C1 | C2 | H4 | 179.9° | 180.0° |
| H3 | C1 | C2 | H5 | 59.9° | 60.0° |
| H6 | C12 | C13 | H7 | 0.0° | 0.1° |
| H7 | C13 | C14 | H8 | 0.1° | 0.2° |
| H10 | C21 | H11 | H12 | 120.0° | 120.0° |
| H13 | C22 | H14 | H15 | 120.0° | 120.0° |
