B64
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C1 | C2 | sing | 1.47Å | 1.51Å | |
| C1 | O1 | sing | 1.35Å | 1.24Å | |
| C2 | H2 | sing | 1.08Å | 1.08Å | |
| C3 | C2 | doub | 1.34Å | 1.52Å | |
| C3 | H3 | sing | 1.08Å | 1.08Å | |
| O1 | HO1 | sing | 0.97Å | 0.95Å | |
| O2 | C1 | doub | 1.21Å | 1.26Å | |
| O7 | CS1 | doub | 1.22Å | 1.25Å | |
| N8 | CS1 | sing | 1.35Å | 1.38Å | |
| N8 | HN8 | sing | 0.97Å | 1.00Å | |
| C9 | N8 | sing | 1.39Å | 1.36Å | |
| C10 | C9 | doub | 1.38Å | 1.46Å | Aromatic |
| C10 | C14 | sing | 1.41Å | 1.47Å | |
| S11 | C10 | sing | 1.76Å | 1.75Å | Aromatic |
| S11 | C12 | sing | 1.76Å | 1.78Å | Aromatic |
| C12 | C13 | doub | 1.37Å | 1.40Å | Aromatic |
| C13 | C9 | sing | 1.37Å | 1.41Å | Aromatic |
| C13 | H13 | sing | 1.08Å | 1.08Å | |
| C14 | O17 | doub | 1.22Å | 1.23Å | |
| O15 | C14 | sing | 1.35Å | 1.43Å | |
| O15 | C16 | sing | 1.43Å | 1.43Å | |
| C16 | H16 | sing | 1.09Å | 1.10Å | |
| C16 | H16A | sing | 1.09Å | 1.10Å | |
| C16 | H16B | sing | 1.09Å | 1.10Å | |
| C18 | C12 | sing | 1.47Å | 1.49Å | Aromatic |
| C18 | C19 | doub | 1.36Å | 1.40Å | Aromatic |
| C19 | H19 | sing | 1.08Å | 1.08Å | |
| C20 | C19 | sing | 1.38Å | 1.42Å | Aromatic |
| C20 | H20 | sing | 1.08Å | 1.08Å | |
| C21 | C20 | doub | 1.34Å | 1.41Å | Aromatic |
| C21 | S22 | sing | 1.76Å | 1.78Å | Aromatic |
| C21 | H21 | sing | 1.08Å | 1.08Å | |
| S22 | C18 | sing | 1.76Å | 1.77Å | Aromatic |
| CS1 | C3 | sing | 1.48Å | 1.58Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C2 | C1 | O1 | 114.5° | 120.0° |
| C1 | C2 | H2 | 123.2° | 120.0° |
| C1 | C2 | C3 | 113.7° | 120.0° |
| C2 | C1 | O2 | 122.1° | 120.0° |
| C1 | O1 | HO1 | 109.5° | 117.0° |
| O1 | C1 | O2 | 123.4° | 120.0° |
| H2 | C2 | C3 | 123.2° | 120.0° |
| C2 | C3 | H3 | 121.8° | 120.0° |
| C2 | C3 | CS1 | 116.4° | 120.0° |
| H3 | C3 | CS1 | 121.8° | 120.0° |
| O7 | CS1 | N8 | 123.2° | 120.0° |
| O7 | CS1 | C3 | 125.3° | 119.9° |
| CS1 | N8 | HN8 | 117.7° | 120.0° |
| CS1 | N8 | C9 | 124.5° | 120.0° |
| N8 | CS1 | C3 | 110.3° | 120.0° |
| HN8 | N8 | C9 | 117.8° | 120.0° |
| N8 | C9 | C10 | 114.8° | 122.8° |
| N8 | C9 | C13 | 127.7° | 122.8° |
| C9 | C10 | C14 | 128.9° | 125.2° |
| C9 | C10 | S11 | 108.4° | 109.6° |
| C10 | C9 | C13 | 117.0° | 114.5° |
| C14 | C10 | S11 | 122.4° | 125.2° |
| C10 | C14 | O17 | 121.2° | 120.0° |
| C10 | C14 | O15 | 118.0° | 120.0° |
| C10 | S11 | C12 | 90.8° | 91.3° |
| S11 | C12 | C13 | 115.3° | 109.9° |
| S11 | C12 | C18 | 118.3° | 125.0° |
| C12 | C13 | C9 | 108.1° | 114.7° |
| C12 | C13 | H13 | 125.9° | 122.7° |
| C13 | C12 | C18 | 126.3° | 125.0° |
| C9 | C13 | H13 | 125.9° | 122.6° |
| O17 | C14 | O15 | 120.6° | 120.0° |
| C14 | O15 | C16 | 116.4° | 117.0° |
| O15 | C16 | H16 | 109.5° | 109.5° |
| O15 | C16 | H16A | 109.5° | 109.5° |
| O15 | C16 | H16B | 109.4° | 109.5° |
| H16 | C16 | H16A | 109.5° | 109.5° |
| H16 | C16 | H16B | 109.5° | 109.4° |
| H16A | C16 | H16B | 109.5° | 109.5° |
| C12 | C18 | C19 | 126.7° | 125.3° |
| C12 | C18 | S22 | 120.2° | 125.3° |
| C18 | C19 | H19 | 125.2° | 122.8° |
| C18 | C19 | C20 | 109.7° | 114.4° |
| C19 | C18 | S22 | 113.1° | 109.4° |
| H19 | C19 | C20 | 125.1° | 122.8° |
| C19 | C20 | H20 | 121.1° | 122.4° |
| C19 | C20 | C21 | 117.8° | 115.2° |
| H20 | C20 | C21 | 121.1° | 122.4° |
| C20 | C21 | S22 | 107.3° | 110.0° |
| C20 | C21 | H21 | 126.4° | 125.0° |
| S22 | C21 | H21 | 126.3° | 125.0° |
| C21 | S22 | C18 | 91.9° | 91.1° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C2 | C1 | O1 | O2 | 179.7° | 179.8° |
| C1 | C2 | H2 | C3 | 180.0° | 180.0° |
| C1 | C2 | C3 | H3 | 130.9° | 154.8° |
| C2 | C1 | O1 | HO1 | 179.6° | 180.0° |
| C1 | C2 | C3 | CS1 | 49.1° | 25.2° |
| O1 | C1 | C2 | H2 | 52.1° | 7.2° |
| O1 | C1 | C2 | C3 | 127.9° | 172.7° |
| H2 | C2 | C3 | H3 | 49.1° | 25.2° |
| H2 | C2 | C1 | O2 | 128.3° | 173.0° |
| H2 | C2 | C3 | CS1 | 130.9° | 154.8° |
| C2 | C3 | H3 | CS1 | 180.0° | 180.0° |
| C3 | C2 | C1 | O2 | 51.7° | 7.1° |
| C2 | C3 | CS1 | O7 | 30.8° | 15.8° |
| C2 | C3 | CS1 | N8 | 161.3° | 164.2° |
| H3 | C3 | CS1 | O7 | 149.2° | 164.2° |
| H3 | C3 | CS1 | N8 | 18.7° | 15.8° |
| HO1 | O1 | C1 | O2 | 0.0° | 0.2° |
| O7 | CS1 | N8 | C3 | 168.2° | 180.0° |
| O7 | CS1 | N8 | HN8 | 174.8° | 175.5° |
| O7 | CS1 | N8 | C9 | 5.2° | 4.6° |
| CS1 | N8 | HN8 | C9 | 180.0° | 180.0° |
| CS1 | N8 | C9 | C10 | 173.9° | 172.6° |
| CS1 | N8 | C9 | C13 | 13.7° | 7.1° |
| HN8 | N8 | C9 | C10 | 6.1° | 7.3° |
| HN8 | N8 | C9 | C13 | 166.3° | 172.9° |
| HN8 | N8 | CS1 | C3 | 6.6° | 4.5° |
| N8 | C9 | C10 | C13 | 173.2° | 179.8° |
| N8 | C9 | C10 | C14 | 6.7° | 0.0° |
| N8 | C9 | C10 | S11 | 178.6° | 180.0° |
| N8 | C9 | C13 | C12 | 175.2° | 179.8° |
| N8 | C9 | C13 | H13 | 4.8° | 0.2° |
| C9 | N8 | CS1 | C3 | 173.4° | 175.4° |
| C9 | C10 | C14 | S11 | 174.0° | 180.0° |
| C9 | C10 | S11 | C12 | 4.5° | 0.0° |
| C10 | C9 | C13 | C12 | 2.9° | 0.5° |
| C10 | C9 | C13 | H13 | 177.1° | 180.0° |
| C9 | C10 | C14 | O17 | 2.0° | 0.1° |
| C9 | C10 | C14 | O15 | 178.4° | 180.0° |
| C14 | C10 | S11 | C12 | 179.6° | 180.0° |
| C14 | C10 | C9 | C13 | 180.0° | 179.7° |
| C10 | C14 | O17 | O15 | 176.3° | 179.9° |
| C10 | C14 | O15 | C16 | 179.0° | 180.0° |
| C10 | S11 | C12 | C13 | 3.3° | 0.3° |
| S11 | C10 | C9 | C13 | 5.3° | 0.2° |
| S11 | C10 | C14 | O17 | 172.0° | 179.9° |
| S11 | C10 | C14 | O15 | 4.4° | 0.0° |
| C10 | S11 | C12 | C18 | 179.1° | 179.9° |
| S11 | C12 | C13 | C18 | 177.4° | 179.8° |
| S11 | C12 | C13 | C9 | 0.8° | 0.4° |
| S11 | C12 | C13 | H13 | 179.2° | 180.0° |
| S11 | C12 | C18 | C19 | 173.5° | 0.0° |
| S11 | C12 | C18 | S22 | 8.5° | 179.7° |
| C12 | C13 | C9 | H13 | 180.0° | 179.5° |
| C13 | C12 | C18 | C19 | 3.8° | 179.7° |
| C13 | C12 | C18 | S22 | 174.1° | 0.1° |
| C9 | C13 | C12 | C18 | 178.2° | 179.8° |
| H13 | C13 | C12 | C18 | 1.8° | 0.2° |
| O17 | C14 | O15 | C16 | 2.6° | 0.1° |
| C14 | O15 | C16 | H16 | 150.6° | 179.9° |
| C14 | O15 | C16 | H16A | 89.4° | 60.0° |
| C14 | O15 | C16 | H16B | 30.6° | 60.0° |
| O15 | C16 | H16 | H16A | 120.0° | 120.0° |
| O15 | C16 | H16 | H16B | 120.0° | 120.0° |
| O15 | C16 | H16A | H16B | 120.0° | 120.1° |
| H16 | C16 | H16A | H16B | 120.0° | 119.9° |
| C12 | C18 | C19 | S22 | 178.0° | 179.7° |
| C12 | C18 | C19 | H19 | 0.7° | 0.0° |
| C12 | C18 | C19 | C20 | 179.3° | 180.0° |
| C12 | C18 | S22 | C21 | 177.7° | 179.9° |
| C18 | C19 | H19 | C20 | 180.0° | 180.0° |
| C18 | C19 | C20 | H20 | 179.1° | 180.0° |
| C18 | C19 | C20 | C21 | 0.9° | 0.1° |
| C19 | C18 | S22 | C21 | 4.1° | 0.3° |
| H19 | C19 | C20 | H20 | 0.9° | 0.1° |
| H19 | C19 | C20 | C21 | 179.2° | 180.0° |
| H19 | C19 | C18 | S22 | 177.3° | 179.7° |
| C19 | C20 | H20 | C21 | 180.0° | 179.9° |
| C19 | C20 | C21 | S22 | 3.8° | 0.3° |
| C19 | C20 | C21 | H21 | 176.2° | 180.0° |
| C20 | C19 | C18 | S22 | 2.6° | 0.2° |
| H20 | C20 | C21 | S22 | 176.2° | 179.8° |
| H20 | C20 | C21 | H21 | 3.8° | 0.1° |
| C20 | C21 | S22 | H21 | 180.0° | 179.7° |
| C20 | C21 | S22 | C18 | 4.3° | 0.4° |
| H21 | C21 | S22 | C18 | 175.7° | 180.0° |
