A1BWO
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C06 | C07 | sing | 1.53Å | 1.59Å | |
| C06 | N05 | sing | 1.46Å | 1.49Å | |
| C07 | O28 | sing | 1.46Å | 1.41Å | |
| C07 | C08 | sing | 1.54Å | 1.56Å | |
| N05 | C03 | sing | 1.35Å | 1.42Å | |
| O28 | C26 | sing | 1.34Å | 1.40Å | |
| C03 | O04 | doub | 1.22Å | 1.22Å | |
| C03 | O02 | sing | 1.35Å | 1.39Å | |
| C08 | N09 | sing | 1.47Å | 1.46Å | |
| O02 | C01 | sing | 1.45Å | 1.44Å | |
| C26 | N09 | sing | 1.34Å | 1.42Å | |
| C26 | O27 | doub | 1.21Å | 1.21Å | |
| N09 | C10 | sing | 1.40Å | 1.45Å | |
| C10 | C11 | doub | 1.39Å | 1.41Å | Aromatic |
| C10 | C25 | sing | 1.39Å | 1.41Å | Aromatic |
| C11 | C12 | sing | 1.38Å | 1.43Å | Aromatic |
| C25 | C23 | doub | 1.38Å | 1.42Å | Aromatic |
| C12 | F13 | sing | 1.35Å | 1.30Å | |
| C12 | C14 | doub | 1.39Å | 1.44Å | Aromatic |
| C23 | C14 | sing | 1.39Å | 1.42Å | Aromatic |
| C23 | F24 | sing | 1.35Å | 1.30Å | |
| C14 | N15 | sing | 1.40Å | 1.47Å | |
| N15 | C16 | sing | 1.47Å | 1.52Å | |
| N15 | C22 | sing | 1.46Å | 1.52Å | |
| C16 | C17 | sing | 1.53Å | 1.55Å | |
| C22 | C21 | sing | 1.53Å | 1.54Å | |
| C17 | S18 | sing | 1.82Å | 1.73Å | |
| C21 | S18 | sing | 1.82Å | 1.72Å | |
| S18 | O19 | doub | 1.42Å | 1.42Å | |
| S18 | O20 | doub | 1.42Å | 1.43Å | |
| C01 | H1 | sing | 1.09Å | 1.10Å | |
| C01 | H2 | sing | 1.09Å | 1.10Å | |
| C01 | H3 | sing | 1.09Å | 1.10Å | |
| C06 | H4 | sing | 1.09Å | 1.10Å | |
| C06 | H5 | sing | 1.09Å | 1.10Å | |
| C07 | H6 | sing | 1.09Å | 1.10Å | |
| C08 | H7 | sing | 1.09Å | 1.10Å | |
| C08 | H8 | sing | 1.09Å | 1.10Å | |
| C11 | H9 | sing | 1.08Å | 1.08Å | |
| C16 | H10 | sing | 1.09Å | 1.10Å | |
| C16 | H11 | sing | 1.09Å | 1.10Å | |
| C17 | H12 | sing | 1.09Å | 1.10Å | |
| C17 | H13 | sing | 1.09Å | 1.10Å | |
| C21 | H14 | sing | 1.09Å | 1.10Å | |
| C21 | H15 | sing | 1.09Å | 1.10Å | |
| C22 | H16 | sing | 1.09Å | 1.10Å | |
| C22 | H17 | sing | 1.09Å | 1.10Å | |
| C25 | H18 | sing | 1.08Å | 1.08Å | |
| N05 | H19 | sing | 0.97Å | 1.00Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C07 | C06 | N05 | 115.2° | 109.5° |
| C06 | C07 | O28 | 112.5° | 110.5° |
| C06 | C07 | C08 | 111.3° | 110.5° |
| C07 | C06 | H4 | 108.0° | 109.4° |
| C07 | C06 | H5 | 108.0° | 109.5° |
| C06 | C07 | H6 | 109.7° | 110.4° |
| C06 | N05 | C03 | 123.5° | 120.0° |
| N05 | C06 | H4 | 108.0° | 109.5° |
| N05 | C06 | H5 | 108.0° | 109.5° |
| C06 | N05 | H19 | 118.3° | 120.0° |
| O28 | C07 | C08 | 100.7° | 104.0° |
| C07 | O28 | C26 | 112.6° | 109.5° |
| O28 | C07 | H6 | 112.3° | 110.6° |
| C07 | C08 | N09 | 108.8° | 103.8° |
| C08 | C07 | H6 | 110.1° | 110.6° |
| C07 | C08 | H7 | 109.6° | 110.5° |
| C07 | C08 | H8 | 109.6° | 110.6° |
| N05 | C03 | O04 | 121.6° | 120.0° |
| N05 | C03 | O02 | 120.6° | 120.0° |
| C03 | N05 | H19 | 118.3° | 120.0° |
| O28 | C26 | N09 | 110.9° | 113.8° |
| O28 | C26 | O27 | 120.2° | 123.1° |
| O04 | C03 | O02 | 117.8° | 120.0° |
| C03 | O02 | C01 | 118.1° | 117.0° |
| C08 | N09 | C26 | 104.8° | 108.9° |
| C08 | N09 | C10 | 123.9° | 125.5° |
| N09 | C08 | H7 | 109.6° | 110.6° |
| N09 | C08 | H8 | 109.7° | 110.6° |
| O02 | C01 | H1 | 109.5° | 109.5° |
| O02 | C01 | H2 | 109.5° | 109.4° |
| O02 | C01 | H3 | 109.5° | 109.5° |
| N09 | C26 | O27 | 128.9° | 123.1° |
| C26 | N09 | C10 | 131.3° | 125.5° |
| N09 | C10 | C11 | 121.7° | 120.0° |
| N09 | C10 | C25 | 122.0° | 120.0° |
| C11 | C10 | C25 | 116.3° | 120.0° |
| C10 | C11 | C12 | 122.0° | 120.0° |
| C10 | C11 | H9 | 119.0° | 120.0° |
| C10 | C25 | C23 | 121.2° | 120.1° |
| C10 | C25 | H18 | 119.4° | 120.0° |
| C11 | C12 | F13 | 117.6° | 120.0° |
| C11 | C12 | C14 | 123.2° | 120.0° |
| C12 | C11 | H9 | 119.0° | 120.0° |
| C25 | C23 | C14 | 124.9° | 119.9° |
| C25 | C23 | F24 | 118.5° | 120.1° |
| C23 | C25 | H18 | 119.4° | 120.0° |
| F13 | C12 | C14 | 119.1° | 120.0° |
| C12 | C14 | C23 | 112.4° | 119.9° |
| C12 | C14 | N15 | 123.1° | 120.1° |
| C14 | C23 | F24 | 116.7° | 120.0° |
| C23 | C14 | N15 | 124.5° | 120.0° |
| C14 | N15 | C16 | 123.1° | 111.0° |
| C14 | N15 | C22 | 122.8° | 111.1° |
| C16 | N15 | C22 | 114.1° | 112.5° |
| N15 | C16 | C17 | 113.1° | 109.9° |
| N15 | C16 | H10 | 108.5° | 109.3° |
| N15 | C16 | H11 | 108.6° | 109.3° |
| N15 | C22 | C21 | 112.8° | 109.9° |
| N15 | C22 | H16 | 108.6° | 109.4° |
| N15 | C22 | H17 | 108.6° | 109.3° |
| C16 | C17 | S18 | 113.9° | 108.7° |
| C17 | C16 | H10 | 108.6° | 109.4° |
| C17 | C16 | H11 | 108.5° | 109.5° |
| C16 | C17 | H12 | 108.4° | 109.6° |
| C16 | C17 | H13 | 108.3° | 109.6° |
| C22 | C21 | S18 | 114.2° | 108.7° |
| C22 | C21 | H14 | 108.3° | 109.6° |
| C22 | C21 | H15 | 108.3° | 109.7° |
| C21 | C22 | H16 | 108.6° | 109.4° |
| C21 | C22 | H17 | 108.7° | 109.4° |
| C17 | S18 | C21 | 102.2° | 101.0° |
| C17 | S18 | O19 | 108.4° | 108.7° |
| C17 | S18 | O20 | 108.8° | 108.7° |
| S18 | C17 | H12 | 108.4° | 109.6° |
| S18 | C17 | H13 | 108.4° | 109.6° |
| C21 | S18 | O19 | 107.7° | 108.7° |
| C21 | S18 | O20 | 109.1° | 108.7° |
| S18 | C21 | H14 | 108.3° | 109.6° |
| S18 | C21 | H15 | 108.3° | 109.6° |
| O19 | S18 | O20 | 119.3° | 119.4° |
| H1 | C01 | H2 | 109.5° | 109.5° |
| H1 | C01 | H3 | 109.5° | 109.5° |
| H2 | C01 | H3 | 109.5° | 109.5° |
| H4 | C06 | H5 | 109.5° | 109.5° |
| H7 | C08 | H8 | 109.5° | 110.6° |
| H10 | C16 | H11 | 109.4° | 109.4° |
| H12 | C17 | H13 | 109.5° | 109.7° |
| H14 | C21 | H15 | 109.4° | 109.6° |
| H16 | C22 | H17 | 109.5° | 109.4° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C07 | C06 | N05 | H4 | 120.8° | 119.9° |
| C07 | C06 | N05 | H5 | 120.8° | 120.0° |
| C06 | C07 | O28 | C08 | 118.6° | 118.6° |
| C06 | C07 | O28 | H6 | 124.3° | 122.6° |
| C06 | C07 | C08 | H6 | 121.9° | 122.6° |
| C07 | C06 | N05 | C03 | 95.5° | 180.0° |
| C06 | C07 | O28 | C26 | 104.4° | 118.6° |
| C06 | C07 | C08 | N09 | 105.6° | 118.6° |
| C07 | C06 | H4 | H5 | 117.4° | 120.0° |
| C06 | C07 | C08 | H7 | 134.5° | 122.8° |
| C06 | C07 | C08 | H8 | 14.3° | 0.1° |
| C07 | C06 | N05 | H19 | 84.5° | 0.1° |
| N05 | C06 | C07 | O28 | 44.0° | 61.4° |
| N05 | C06 | C07 | C08 | 68.2° | 176.0° |
| C06 | N05 | C03 | H19 | 180.0° | 179.9° |
| C06 | N05 | C03 | O04 | 1.0° | 0.1° |
| C06 | N05 | C03 | O02 | 179.2° | 180.0° |
| N05 | C06 | H4 | H5 | 117.4° | 120.1° |
| N05 | C06 | C07 | H6 | 169.7° | 61.2° |
| O28 | C07 | C08 | H6 | 118.7° | 118.7° |
| O28 | C07 | C08 | N09 | 13.8° | 0.0° |
| C07 | O28 | C26 | N09 | 9.9° | 0.0° |
| C07 | O28 | C26 | O27 | 170.3° | 180.0° |
| O28 | C07 | C06 | H4 | 164.8° | 58.6° |
| O28 | C07 | C06 | H5 | 76.9° | 178.5° |
| O28 | C07 | C08 | H7 | 106.0° | 118.6° |
| O28 | C07 | C08 | H8 | 133.8° | 118.6° |
| C08 | C07 | O28 | C26 | 14.2° | 0.0° |
| C07 | C08 | N09 | H7 | 119.9° | 118.5° |
| C07 | C08 | N09 | H8 | 119.9° | 118.6° |
| C07 | C08 | N09 | C26 | 8.7° | 0.0° |
| C07 | C08 | N09 | C10 | 170.3° | 180.0° |
| C08 | C07 | C06 | H4 | 52.6° | 56.0° |
| C08 | C07 | C06 | H5 | 171.0° | 63.9° |
| C07 | C08 | H7 | H8 | 120.3° | 122.8° |
| N05 | C03 | O04 | O02 | 179.9° | 179.9° |
| N05 | C03 | O02 | C01 | 179.4° | 180.0° |
| C03 | N05 | C06 | H4 | 25.3° | 60.1° |
| C03 | N05 | C06 | H5 | 143.7° | 60.0° |
| O28 | C26 | N09 | C08 | 0.0° | 0.0° |
| O28 | C26 | N09 | O27 | 179.8° | 179.9° |
| O28 | C26 | N09 | C10 | 178.9° | 180.0° |
| C26 | O28 | C07 | H6 | 131.2° | 118.8° |
| O04 | C03 | O02 | C01 | 0.8° | 0.0° |
| O04 | C03 | N05 | H19 | 179.0° | 180.0° |
| C03 | O02 | C01 | H1 | 180.0° | 60.0° |
| C03 | O02 | C01 | H2 | 60.0° | 60.0° |
| C03 | O02 | C01 | H3 | 60.0° | 180.0° |
| O02 | C03 | N05 | H19 | 0.8° | 0.1° |
| C08 | N09 | C26 | C10 | 178.9° | 180.0° |
| C08 | N09 | C26 | O27 | 179.8° | 180.0° |
| C08 | N09 | C10 | C11 | 39.3° | 180.0° |
| C08 | N09 | C10 | C25 | 140.8° | 0.2° |
| N09 | C08 | C07 | H6 | 132.5° | 118.8° |
| N09 | C08 | H7 | H8 | 120.3° | 122.9° |
| O02 | C01 | H1 | H2 | 120.0° | 120.0° |
| O02 | C01 | H1 | H3 | 120.0° | 120.0° |
| O02 | C01 | H2 | H3 | 120.0° | 120.0° |
| C26 | N09 | C10 | C11 | 142.0° | 0.0° |
| C26 | N09 | C10 | C25 | 38.0° | 179.7° |
| C26 | N09 | C08 | H7 | 111.2° | 118.5° |
| C26 | N09 | C08 | H8 | 128.6° | 118.6° |
| O27 | C26 | N09 | C10 | 1.3° | 0.1° |
| N09 | C10 | C11 | C25 | 180.0° | 179.8° |
| N09 | C10 | C11 | C12 | 179.9° | 179.8° |
| N09 | C10 | C25 | C23 | 179.9° | 179.8° |
| C10 | N09 | C08 | H7 | 69.8° | 61.4° |
| C10 | N09 | C08 | H8 | 50.4° | 61.5° |
| N09 | C10 | C11 | H9 | 0.1° | 0.3° |
| N09 | C10 | C25 | H18 | 0.1° | 0.2° |
| C10 | C11 | C12 | H9 | 180.0° | 179.9° |
| C11 | C10 | C25 | C23 | 0.1° | 0.0° |
| C10 | C11 | C12 | F13 | 180.0° | 180.0° |
| C10 | C11 | C12 | C14 | 0.3° | 0.0° |
| C11 | C10 | C25 | H18 | 179.9° | 179.9° |
| C25 | C10 | C11 | C12 | 0.1° | 0.0° |
| C10 | C25 | C23 | H18 | 180.0° | 179.9° |
| C10 | C25 | C23 | C14 | 0.2° | 0.0° |
| C10 | C25 | C23 | F24 | 179.9° | 180.0° |
| C25 | C10 | C11 | H9 | 179.9° | 180.0° |
| C11 | C12 | F13 | C14 | 179.7° | 180.0° |
| C11 | C12 | C14 | C23 | 0.2° | 0.1° |
| C11 | C12 | C14 | N15 | 179.8° | 180.0° |
| C25 | C23 | C14 | C12 | 0.1° | 0.1° |
| C25 | C23 | C14 | F24 | 179.7° | 180.0° |
| C25 | C23 | C14 | N15 | 180.0° | 180.0° |
| F13 | C12 | C14 | C23 | 179.9° | 179.9° |
| F13 | C12 | C14 | N15 | 0.1° | 0.0° |
| F13 | C12 | C11 | H9 | 0.0° | 0.0° |
| C12 | C14 | C23 | N15 | 179.9° | 179.9° |
| C12 | C14 | C23 | F24 | 179.7° | 180.0° |
| C12 | C14 | N15 | C16 | 60.2° | 120.0° |
| C12 | C14 | N15 | C22 | 119.2° | 114.1° |
| C14 | C12 | C11 | H9 | 179.7° | 180.0° |
| C23 | C14 | N15 | C16 | 119.8° | 60.1° |
| C23 | C14 | N15 | C22 | 60.7° | 65.8° |
| C14 | C23 | C25 | H18 | 179.8° | 179.9° |
| F24 | C23 | C14 | N15 | 0.3° | 0.1° |
| F24 | C23 | C25 | H18 | 0.2° | 0.1° |
| C14 | N15 | C16 | C22 | 179.5° | 125.1° |
| C14 | N15 | C16 | C17 | 156.2° | 163.0° |
| C14 | N15 | C22 | C21 | 141.5° | 163.0° |
| C14 | N15 | C16 | H10 | 35.7° | 76.9° |
| C14 | N15 | C16 | H11 | 83.2° | 42.8° |
| C14 | N15 | C22 | H16 | 21.0° | 42.8° |
| C14 | N15 | C22 | H17 | 98.0° | 76.9° |
| N15 | C16 | C17 | H10 | 120.6° | 120.0° |
| N15 | C16 | C17 | H11 | 120.6° | 120.1° |
| C16 | N15 | C22 | C21 | 39.0° | 71.9° |
| N15 | C16 | C17 | S18 | 63.1° | 62.6° |
| N15 | C16 | H10 | H11 | 118.3° | 119.7° |
| N15 | C16 | C17 | H12 | 57.5° | 57.2° |
| N15 | C16 | C17 | H13 | 176.2° | 177.6° |
| C16 | N15 | C22 | H16 | 159.5° | 167.9° |
| C16 | N15 | C22 | H17 | 81.5° | 48.2° |
| C22 | N15 | C16 | C17 | 23.3° | 71.9° |
| N15 | C22 | C21 | H16 | 120.5° | 120.1° |
| N15 | C22 | C21 | H17 | 120.5° | 120.1° |
| N15 | C22 | C21 | S18 | 64.7° | 62.6° |
| C22 | N15 | C16 | H10 | 143.8° | 48.2° |
| C22 | N15 | C16 | H11 | 97.3° | 168.0° |
| N15 | C22 | C21 | H14 | 56.0° | 177.6° |
| N15 | C22 | C21 | H15 | 174.6° | 57.2° |
| N15 | C22 | H16 | H17 | 118.5° | 119.7° |
| C16 | C17 | S18 | H12 | 120.7° | 119.8° |
| C16 | C17 | S18 | H13 | 120.6° | 119.8° |
| C16 | C17 | S18 | C21 | 35.3° | 52.3° |
| C16 | C17 | S18 | O19 | 78.2° | 61.9° |
| C16 | C17 | S18 | O20 | 150.7° | 166.6° |
| C17 | C16 | H10 | H11 | 118.3° | 119.9° |
| C16 | C17 | H12 | H13 | 118.0° | 120.4° |
| C22 | C21 | S18 | C17 | 23.9° | 52.3° |
| C22 | C21 | S18 | H14 | 120.7° | 119.8° |
| C22 | C21 | S18 | H15 | 120.7° | 119.9° |
| C22 | C21 | S18 | O19 | 137.9° | 62.0° |
| C22 | C21 | S18 | O20 | 91.2° | 166.6° |
| C22 | C21 | H14 | H15 | 117.8° | 120.5° |
| C21 | C22 | H16 | H17 | 118.5° | 119.8° |
| C17 | S18 | C21 | O19 | 114.0° | 114.2° |
| C17 | S18 | C21 | O20 | 115.1° | 114.3° |
| C17 | S18 | O19 | O20 | 125.2° | 125.5° |
| S18 | C17 | C16 | H10 | 176.3° | 57.5° |
| S18 | C17 | C16 | H11 | 57.4° | 177.3° |
| S18 | C17 | H12 | H13 | 118.0° | 120.4° |
| C17 | S18 | C21 | H14 | 96.8° | 172.1° |
| C17 | S18 | C21 | H15 | 144.6° | 67.6° |
| C21 | S18 | O19 | O20 | 125.0° | 125.4° |
| C21 | S18 | C17 | H12 | 85.3° | 67.5° |
| C21 | S18 | C17 | H13 | 156.0° | 172.1° |
| S18 | C21 | H14 | H15 | 117.8° | 120.3° |
| S18 | C21 | C22 | H16 | 174.8° | 177.2° |
| S18 | C21 | C22 | H17 | 55.8° | 57.4° |
| O19 | S18 | C17 | H12 | 161.1° | 178.3° |
| O19 | S18 | C17 | H13 | 42.4° | 57.9° |
| O19 | S18 | C21 | H14 | 17.2° | 57.8° |
| O19 | S18 | C21 | H15 | 101.4° | 178.1° |
| O20 | S18 | C17 | H12 | 30.0° | 46.8° |
| O20 | S18 | C17 | H13 | 88.7° | 73.6° |
| O20 | S18 | C21 | H14 | 148.0° | 73.6° |
| O20 | S18 | C21 | H15 | 29.5° | 46.7° |
| H1 | C01 | H2 | H3 | 120.0° | 120.0° |
| H4 | C06 | C07 | H6 | 69.5° | 178.8° |
| H4 | C06 | N05 | H19 | 154.7° | 120.0° |
| H5 | C06 | C07 | H6 | 48.9° | 58.8° |
| H5 | C06 | N05 | H19 | 36.3° | 119.9° |
| H6 | C07 | C08 | H7 | 12.6° | 0.1° |
| H6 | C07 | C08 | H8 | 107.6° | 122.7° |
| H10 | C16 | C17 | H12 | 63.0° | 177.2° |
| H10 | C16 | C17 | H13 | 55.7° | 62.4° |
| H11 | C16 | C17 | H12 | 178.1° | 62.9° |
| H11 | C16 | C17 | H13 | 63.2° | 57.5° |
| H14 | C21 | C22 | H16 | 64.5° | 57.5° |
| H14 | C21 | C22 | H17 | 176.5° | 62.3° |
| H15 | C21 | C22 | H16 | 54.1° | 62.9° |
| H15 | C21 | C22 | H17 | 64.9° | 177.3° |
