BW2
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| O22 | C22 | sing | 1.36Å | 0.00Å | |
| O22 | H22 | sing | 0.98Å | 0.00Å | |
| C22 | O23 | doub | 1.22Å | 0.00Å | |
| C22 | C21 | sing | 1.51Å | 0.00Å | |
| C21 | C20 | sing | 1.53Å | 0.00Å | |
| C21 | H211 | sing | 1.10Å | 0.00Å | |
| C21 | H212 | sing | 1.10Å | 0.00Å | |
| C20 | C18 | sing | 1.54Å | 0.00Å | |
| C20 | H201 | sing | 1.10Å | 0.00Å | |
| C20 | H202 | sing | 1.10Å | 0.00Å | |
| C18 | N | sing | 1.45Å | 35.35Å | |
| C18 | C19 | sing | 1.52Å | 0.00Å | |
| C18 | H18 | sing | 1.10Å | 0.00Å | |
| N | C17 | sing | 1.40Å | 1.36Å | |
| N | HN | sing | 1.01Å | 1.00Å | |
| C17 | O17 | doub | 1.24Å | 1.25Å | |
| C17 | C11 | sing | 1.45Å | 1.42Å | |
| C11 | C12 | doub | 1.39Å | 1.44Å | Aromatic |
| C11 | C16 | sing | 1.40Å | 1.44Å | Aromatic |
| C12 | C13 | sing | 1.40Å | 1.42Å | Aromatic |
| C12 | H12 | sing | 1.09Å | 1.08Å | |
| C13 | C14 | doub | 1.38Å | 1.42Å | Aromatic |
| C13 | H13 | sing | 1.09Å | 1.08Å | |
| C14 | C15 | sing | 1.38Å | 1.40Å | Aromatic |
| C14 | S10 | sing | 1.77Å | 1.75Å | |
| C15 | C16 | doub | 1.39Å | 1.41Å | Aromatic |
| C15 | H15 | sing | 1.09Å | 1.08Å | |
| C16 | H16 | sing | 1.09Å | 1.08Å | |
| S10 | O2 | doub | 1.45Å | 1.59Å | |
| S10 | O1 | doub | 1.45Å | 1.58Å | |
| S10 | N9 | sing | 1.72Å | 1.72Å | |
| N9 | C6 | sing | 1.43Å | 1.44Å | |
| N9 | HN9 | sing | 1.03Å | 1.00Å | |
| C6 | C5 | doub | 1.39Å | 1.42Å | Aromatic |
| C6 | C7 | sing | 1.39Å | 1.42Å | Aromatic |
| C5 | C4A | sing | 1.40Å | 1.41Å | Aromatic |
| C5 | H5 | sing | 1.09Å | 1.08Å | |
| C4A | C8A | doub | 1.40Å | 1.45Å | Aromatic |
| C4A | C4 | sing | 1.48Å | 1.53Å | Aromatic |
| C8A | N1 | sing | 1.41Å | 1.47Å | Aromatic |
| C8A | C8 | sing | 1.40Å | 1.41Å | Aromatic |
| N1 | C2 | doub | 1.30Å | 1.29Å | Aromatic |
| C2 | N2 | sing | 1.37Å | 1.38Å | |
| C2 | N3 | sing | 1.39Å | 1.45Å | Aromatic |
| N2 | HN21 | sing | 0.99Å | 1.00Å | |
| N2 | HN22 | sing | 0.99Å | 1.00Å | |
| N3 | C4 | sing | 1.39Å | 1.37Å | Aromatic |
| N3 | HN3 | sing | 1.02Å | 1.00Å | |
| C4 | O4 | doub | 1.23Å | 1.22Å | |
| C8 | C7 | doub | 1.40Å | 1.42Å | Aromatic |
| C8 | H8 | sing | 1.09Å | 1.08Å | |
| C7 | H7 | sing | 1.09Å | 1.08Å | |
| C19 | O19 | doub | 1.22Å | 0.00Å | |
| C19 | O20 | sing | 1.36Å | 0.00Å | |
| O20 | H20 | sing | 0.98Å | 0.00Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C22 | O22 | H22 | 90.0° | 115.1° |
| O22 | C22 | O23 | 90.0° | 123.4° |
| O22 | C22 | C21 | 90.0° | 112.7° |
| O23 | C22 | C21 | 90.0° | 123.9° |
| C22 | C21 | C20 | 90.0° | 113.9° |
| C22 | C21 | H211 | 90.0° | 108.5° |
| C22 | C21 | H212 | 90.0° | 107.3° |
| C20 | C21 | H211 | 90.0° | 111.3° |
| C20 | C21 | H212 | 90.0° | 109.8° |
| C21 | C20 | C18 | 90.0° | 116.2° |
| C21 | C20 | H201 | 90.0° | 109.8° |
| C21 | C20 | H202 | 90.0° | 107.3° |
| H211 | C21 | H212 | 90.0° | 105.7° |
| C18 | C20 | H201 | 90.0° | 108.9° |
| C18 | C20 | H202 | 90.0° | 108.3° |
| C20 | C18 | N | 90.0° | 112.2° |
| C20 | C18 | C19 | 90.0° | 112.2° |
| C20 | C18 | H18 | 90.0° | 109.2° |
| H201 | C20 | H202 | 90.0° | 105.9° |
| N | C18 | C19 | 90.0° | 108.1° |
| N | C18 | H18 | 90.0° | 107.2° |
| C18 | N | C17 | 68.7° | 123.6° |
| C18 | N | HN | 145.7° | 117.1° |
| C19 | C18 | H18 | 90.0° | 107.8° |
| C18 | C19 | O19 | 90.0° | 125.5° |
| C18 | C19 | O20 | 90.0° | 112.0° |
| C17 | N | HN | 145.7° | 119.2° |
| N | C17 | O17 | 118.1° | 122.5° |
| N | C17 | C11 | 119.6° | 117.0° |
| O17 | C17 | C11 | 122.4° | 120.5° |
| C17 | C11 | C12 | 124.5° | 120.0° |
| C17 | C11 | C16 | 118.0° | 120.0° |
| C12 | C11 | C16 | 117.5° | 120.0° |
| C11 | C12 | C13 | 120.4° | 120.0° |
| C11 | C12 | H12 | 119.8° | 120.6° |
| C11 | C16 | C15 | 121.4° | 120.0° |
| C11 | C16 | H16 | 119.3° | 120.6° |
| C13 | C12 | H12 | 119.8° | 119.4° |
| C12 | C13 | C14 | 119.8° | 119.1° |
| C12 | C13 | H13 | 120.1° | 119.4° |
| C14 | C13 | H13 | 120.1° | 121.5° |
| C13 | C14 | C15 | 121.2° | 121.7° |
| C13 | C14 | S10 | 120.6° | 119.1° |
| C15 | C14 | S10 | 118.1° | 119.2° |
| C14 | C15 | C16 | 119.6° | 119.2° |
| C14 | C15 | H15 | 120.2° | 121.4° |
| C14 | S10 | O2 | 112.6° | 106.8° |
| C14 | S10 | O1 | 113.7° | 107.8° |
| C14 | S10 | N9 | 108.8° | 101.9° |
| C16 | C15 | H15 | 120.2° | 119.4° |
| C15 | C16 | H16 | 119.3° | 119.4° |
| O2 | S10 | O1 | 110.1° | 119.8° |
| O2 | S10 | N9 | 101.9° | 109.0° |
| O1 | S10 | N9 | 109.0° | 110.0° |
| S10 | N9 | C6 | 129.1° | 118.8° |
| S10 | N9 | HN9 | 103.4° | 115.4° |
| C6 | N9 | HN9 | 103.4° | 115.3° |
| N9 | C6 | C5 | 119.9° | 120.0° |
| N9 | C6 | C7 | 121.1° | 119.9° |
| C5 | C6 | C7 | 119.0° | 120.1° |
| C6 | C5 | C4A | 120.8° | 119.5° |
| C6 | C5 | H5 | 119.6° | 119.8° |
| C6 | C7 | C8 | 121.2° | 120.1° |
| C6 | C7 | H7 | 119.4° | 120.6° |
| C4A | C5 | H5 | 119.6° | 120.7° |
| C5 | C4A | C8A | 119.7° | 121.1° |
| C5 | C4A | C4 | 124.7° | 120.5° |
| C8A | C4A | C4 | 115.6° | 118.4° |
| C4A | C8A | N1 | 119.8° | 122.5° |
| C4A | C8A | C8 | 119.3° | 118.6° |
| C4A | C4 | N3 | 118.9° | 114.2° |
| C4A | C4 | O4 | 124.0° | 121.6° |
| N1 | C8A | C8 | 120.8° | 118.9° |
| C8A | N1 | C2 | 122.0° | 118.7° |
| C8A | C8 | C7 | 120.0° | 120.6° |
| C8A | C8 | H8 | 120.0° | 120.2° |
| N1 | C2 | N2 | 120.7° | 122.6° |
| N1 | C2 | N3 | 121.4° | 121.7° |
| N2 | C2 | N3 | 118.0° | 115.7° |
| C2 | N2 | HN21 | 110.6° | 118.4° |
| C2 | N2 | HN22 | 124.7° | 118.3° |
| C2 | N3 | C4 | 122.3° | 124.5° |
| C2 | N3 | HN3 | 118.9° | 117.9° |
| HN21 | N2 | HN22 | 124.7° | 123.4° |
| C4 | N3 | HN3 | 118.8° | 117.6° |
| N3 | C4 | O4 | 117.1° | 124.2° |
| C7 | C8 | H8 | 120.0° | 119.2° |
| C8 | C7 | H7 | 119.4° | 119.3° |
| O19 | C19 | O20 | 90.0° | 122.5° |
| C19 | O20 | H20 | 90.0° | 115.3° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| O22 | C22 | O23 | C21 | 90.0° | 179.4° |
| O22 | C22 | C21 | C20 | 90.0° | 123.9° |
| O22 | C22 | C21 | H211 | 90.0° | 0.6° |
| O22 | C22 | C21 | H212 | 90.0° | 114.4° |
| H22 | O22 | C22 | O23 | 90.0° | 0.0° |
| H22 | O22 | C22 | C21 | 90.0° | 179.4° |
| O23 | C22 | C21 | C20 | 90.0° | 55.5° |
| O23 | C22 | C21 | H211 | 90.0° | 180.0° |
| O23 | C22 | C21 | H212 | 90.0° | 66.2° |
| C22 | C21 | C20 | H211 | 90.0° | 123.0° |
| C22 | C21 | C20 | H212 | 90.0° | 120.3° |
| C22 | C21 | H211 | H212 | 90.0° | 114.9° |
| C22 | C21 | C20 | C18 | 90.0° | 64.1° |
| C22 | C21 | C20 | H201 | 90.0° | 60.1° |
| C22 | C21 | C20 | H202 | 90.0° | 174.7° |
| C20 | C21 | H211 | H212 | 90.0° | 119.1° |
| C21 | C20 | C18 | H201 | 90.0° | 124.6° |
| C21 | C20 | C18 | H202 | 90.0° | 120.7° |
| C21 | C20 | H201 | H202 | 90.0° | 115.5° |
| C21 | C20 | C18 | N | 90.0° | 66.5° |
| C21 | C20 | C18 | C19 | 90.0° | 55.5° |
| C21 | C20 | C18 | H18 | 90.0° | 174.9° |
| H211 | C21 | C20 | C18 | 90.0° | 58.9° |
| H211 | C21 | C20 | H201 | 90.0° | 177.0° |
| H211 | C21 | C20 | H202 | 90.0° | 62.3° |
| H212 | C21 | C20 | C18 | 90.0° | 175.6° |
| H212 | C21 | C20 | H201 | 90.0° | 60.3° |
| H212 | C21 | C20 | H202 | 90.0° | 54.4° |
| C18 | C20 | H201 | H202 | 90.0° | 116.3° |
| C20 | C18 | N | C19 | 90.0° | 124.2° |
| C20 | C18 | N | H18 | 90.0° | 119.9° |
| C20 | C18 | C19 | H18 | 90.0° | 120.3° |
| C20 | C18 | N | C17 | 90.0° | 89.9° |
| C20 | C18 | N | HN | 90.0° | 86.1° |
| C20 | C18 | C19 | O19 | 90.0° | 60.2° |
| C20 | C18 | C19 | O20 | 90.0° | 119.9° |
| H201 | C20 | C18 | N | 90.0° | 58.1° |
| H201 | C20 | C18 | C19 | 90.0° | 180.0° |
| H201 | C20 | C18 | H18 | 90.0° | 60.6° |
| H202 | C20 | C18 | N | 90.0° | 172.8° |
| H202 | C20 | C18 | C19 | 90.0° | 65.3° |
| H202 | C20 | C18 | H18 | 90.0° | 54.2° |
| N | C18 | C19 | H18 | 90.0° | 115.5° |
| C18 | N | C17 | HN | 180.0° | 175.9° |
| C18 | N | C17 | O17 | 65.9° | 0.0° |
| C18 | N | C17 | C11 | 114.3° | 178.9° |
| N | C18 | C19 | O19 | 90.0° | 175.6° |
| N | C18 | C19 | O20 | 90.0° | 4.3° |
| C19 | C18 | N | C17 | 90.0° | 145.9° |
| C19 | C18 | N | HN | 90.0° | 38.1° |
| C18 | C19 | O19 | O20 | 90.0° | 179.9° |
| C18 | C19 | O20 | H20 | 90.0° | 179.9° |
| H18 | C18 | N | C17 | 90.0° | 30.0° |
| H18 | C18 | N | HN | 90.0° | 154.0° |
| H18 | C18 | C19 | O19 | 90.0° | 60.0° |
| H18 | C18 | C19 | O20 | 90.0° | 119.8° |
| N | C17 | O17 | C11 | 179.8° | 178.8° |
| N | C17 | C11 | C12 | 0.1° | 153.0° |
| N | C17 | C11 | C16 | 179.4° | 27.0° |
| HN | N | C17 | O17 | 114.1° | 175.9° |
| HN | N | C17 | C11 | 65.8° | 3.0° |
| O17 | C17 | C11 | C12 | 179.9° | 25.9° |
| O17 | C17 | C11 | C16 | 0.4° | 154.1° |
| C17 | C11 | C12 | C16 | 179.5° | 180.0° |
| C17 | C11 | C12 | C13 | 179.7° | 180.0° |
| C17 | C11 | C12 | H12 | 0.3° | 0.0° |
| C17 | C11 | C16 | C15 | 179.5° | 180.0° |
| C17 | C11 | C16 | H16 | 0.5° | 0.0° |
| C11 | C12 | C13 | H12 | 180.0° | 179.9° |
| C11 | C12 | C13 | C14 | 0.4° | 0.1° |
| C11 | C12 | C13 | H13 | 179.6° | 180.0° |
| C12 | C11 | C16 | C15 | 0.0° | 0.0° |
| C12 | C11 | C16 | H16 | 180.0° | 180.0° |
| C16 | C11 | C12 | C13 | 0.2° | 0.0° |
| C16 | C11 | C12 | H12 | 179.8° | 180.0° |
| C11 | C16 | C15 | C14 | 0.1° | 0.1° |
| C11 | C16 | C15 | H16 | 180.0° | 180.0° |
| C11 | C16 | C15 | H15 | 179.9° | 180.0° |
| C12 | C13 | C14 | H13 | 180.0° | 179.9° |
| C12 | C13 | C14 | C15 | 0.3° | 0.0° |
| C12 | C13 | C14 | S10 | 179.7° | 180.0° |
| H12 | C12 | C13 | C14 | 179.6° | 180.0° |
| H12 | C12 | C13 | H13 | 0.4° | 0.1° |
| C13 | C14 | C15 | S10 | 180.0° | 180.0° |
| C13 | C14 | C15 | C16 | 0.1° | 0.0° |
| C13 | C14 | C15 | H15 | 179.9° | 179.9° |
| C13 | C14 | S10 | O2 | 1.6° | 155.7° |
| C13 | C14 | S10 | O1 | 127.7° | 25.8° |
| C13 | C14 | S10 | N9 | 110.6° | 90.0° |
| H13 | C13 | C14 | C15 | 179.7° | 179.9° |
| H13 | C13 | C14 | S10 | 0.4° | 0.0° |
| C14 | C15 | C16 | H15 | 180.0° | 179.9° |
| C14 | C15 | C16 | H16 | 179.9° | 180.0° |
| C15 | C14 | S10 | O2 | 178.5° | 24.2° |
| C15 | C14 | S10 | O1 | 52.3° | 154.2° |
| C15 | C14 | S10 | N9 | 69.4° | 90.0° |
| S10 | C14 | C15 | C16 | 179.9° | 180.0° |
| S10 | C14 | C15 | H15 | 0.1° | 0.1° |
| C14 | S10 | O2 | O1 | 128.1° | 122.7° |
| C14 | S10 | O2 | N9 | 116.4° | 109.3° |
| C14 | S10 | O1 | N9 | 121.6° | 110.3° |
| C14 | S10 | N9 | C6 | 75.7° | 53.2° |
| C14 | S10 | N9 | HN9 | 44.3° | 90.0° |
| H15 | C15 | C16 | H16 | 0.1° | 0.0° |
| O2 | S10 | O1 | N9 | 111.0° | 127.5° |
| O2 | S10 | N9 | C6 | 43.4° | 59.4° |
| O2 | S10 | N9 | HN9 | 163.4° | 157.4° |
| O1 | S10 | N9 | C6 | 159.7° | 167.3° |
| O1 | S10 | N9 | HN9 | 80.3° | 24.1° |
| S10 | N9 | C6 | HN9 | 120.0° | 143.3° |
| S10 | N9 | C6 | C5 | 26.1° | 120.0° |
| S10 | N9 | C6 | C7 | 154.1° | 60.0° |
| N9 | C6 | C5 | C7 | 179.8° | 179.9° |
| N9 | C6 | C5 | C4A | 178.7° | 180.0° |
| N9 | C6 | C5 | H5 | 1.2° | 0.1° |
| N9 | C6 | C7 | C8 | 179.1° | 180.0° |
| N9 | C6 | C7 | H7 | 0.9° | 0.1° |
| HN9 | N9 | C6 | C5 | 146.1° | 23.3° |
| HN9 | N9 | C6 | C7 | 34.0° | 156.8° |
| C6 | C5 | C4A | H5 | 180.0° | 179.9° |
| C6 | C5 | C4A | C8A | 1.0° | 0.1° |
| C6 | C5 | C4A | C4 | 179.7° | 180.0° |
| C5 | C6 | C7 | C8 | 0.7° | 0.0° |
| C5 | C6 | C7 | H7 | 179.3° | 180.0° |
| C7 | C6 | C5 | C4A | 1.1° | 0.1° |
| C7 | C6 | C5 | H5 | 178.9° | 180.0° |
| C6 | C7 | C8 | C8A | 0.3° | 0.0° |
| C6 | C7 | C8 | H7 | 180.0° | 179.9° |
| C6 | C7 | C8 | H8 | 179.7° | 179.9° |
| C5 | C4A | C8A | C4 | 179.3° | 180.0° |
| C5 | C4A | C8A | N1 | 179.4° | 180.0° |
| C5 | C4A | C8A | C8 | 0.6° | 0.0° |
| C5 | C4A | C4 | N3 | 179.5° | 180.0° |
| C5 | C4A | C4 | O4 | 0.4° | 0.0° |
| H5 | C5 | C4A | C8A | 179.0° | 180.0° |
| H5 | C5 | C4A | C4 | 0.3° | 0.1° |
| C4A | C8A | N1 | C8 | 178.8° | 180.0° |
| C4A | C8A | N1 | C2 | 0.8° | 0.0° |
| C8A | C4A | C4 | N3 | 1.2° | 0.0° |
| C8A | C4A | C4 | O4 | 179.7° | 180.0° |
| C4A | C8A | C8 | C7 | 0.2° | 0.0° |
| C4A | C8A | C8 | H8 | 179.8° | 179.9° |
| C4 | C4A | C8A | N1 | 1.3° | 0.0° |
| C4 | C4A | C8A | C8 | 179.9° | 180.0° |
| C4A | C4 | N3 | C2 | 0.7° | 0.0° |
| C4A | C4 | N3 | O4 | 179.2° | 180.0° |
| C4A | C4 | N3 | HN3 | 179.3° | 180.0° |
| C8A | N1 | C2 | N2 | 180.0° | 180.0° |
| C8A | N1 | C2 | N3 | 0.2° | 0.1° |
| N1 | C8A | C8 | C7 | 179.0° | 180.0° |
| N1 | C8A | C8 | H8 | 1.0° | 0.1° |
| C8 | C8A | N1 | C2 | 179.6° | 180.0° |
| C8A | C8 | C7 | H8 | 180.0° | 179.9° |
| C8A | C8 | C7 | H7 | 179.7° | 179.9° |
| N1 | C2 | N2 | N3 | 179.8° | 180.0° |
| N1 | C2 | N2 | HN21 | 180.0° | 76.9° |
| N1 | C2 | N2 | HN22 | 0.0° | 103.0° |
| N1 | C2 | N3 | C4 | 0.2° | 0.0° |
| N1 | C2 | N3 | HN3 | 179.8° | 179.9° |
| C2 | N2 | HN21 | HN22 | 180.0° | 179.9° |
| N2 | C2 | N3 | C4 | 180.0° | 180.0° |
| N2 | C2 | N3 | HN3 | 0.0° | 0.0° |
| N3 | C2 | N2 | HN21 | 0.2° | 103.1° |
| N3 | C2 | N2 | HN22 | 179.8° | 77.0° |
| C2 | N3 | C4 | HN3 | 180.0° | 180.0° |
| C2 | N3 | C4 | O4 | 179.9° | 180.0° |
| HN3 | N3 | C4 | O4 | 0.1° | 0.1° |
| H8 | C8 | C7 | H7 | 0.3° | 0.0° |
| O19 | C19 | O20 | H20 | 90.0° | 0.0° |
