683
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| OY1 | CX0 | doub | 1.22Å | 1.26Å | |
| OY2 | CX0 | sing | 1.35Å | 1.26Å | |
| CX0 | CX1 | sing | 1.47Å | 1.49Å | |
| OX1 | CY1 | doub | 1.21Å | 1.26Å | |
| CY1 | CY2 | sing | 1.47Å | 1.49Å | |
| CY1 | OX2 | sing | 1.35Å | 1.26Å | |
| N1 | CY0 | sing | 1.39Å | 1.44Å | |
| N1 | CX2 | sing | 1.39Å | 1.43Å | |
| CX1 | CX6 | doub | 1.40Å | 1.39Å | Aromatic |
| CX1 | CX2 | sing | 1.40Å | 1.39Å | Aromatic |
| CY2 | CY0 | doub | 1.40Å | 1.39Å | Aromatic |
| CY2 | CY3 | sing | 1.40Å | 1.39Å | Aromatic |
| CY0 | CY6 | sing | 1.39Å | 1.39Å | Aromatic |
| CY3 | CY4 | doub | 1.38Å | 1.38Å | Aromatic |
| CY6 | CY5 | doub | 1.38Å | 1.38Å | Aromatic |
| CX6 | CX5 | sing | 1.38Å | 1.39Å | Aromatic |
| CX2 | CX3 | doub | 1.39Å | 1.39Å | Aromatic |
| CY4 | CY5 | sing | 1.39Å | 1.39Å | Aromatic |
| CY4 | C4 | sing | 1.51Å | 1.49Å | |
| CX5 | CX4 | doub | 1.39Å | 1.38Å | Aromatic |
| CX3 | CX4 | sing | 1.38Å | 1.39Å | Aromatic |
| OX2 | H1 | sing | 0.97Å | 0.95Å | |
| CY3 | H2 | sing | 1.08Å | 1.08Å | |
| C4 | H3 | sing | 1.09Å | 1.10Å | |
| C4 | H4 | sing | 1.09Å | 1.10Å | |
| C4 | H5 | sing | 1.09Å | 1.10Å | |
| CY5 | H6 | sing | 1.08Å | 1.08Å | |
| CY6 | H7 | sing | 1.08Å | 1.08Å | |
| N1 | H8 | sing | 0.97Å | 1.00Å | |
| CX3 | H9 | sing | 1.08Å | 1.08Å | |
| CX4 | H10 | sing | 1.08Å | 1.08Å | |
| CX5 | H11 | sing | 1.08Å | 1.08Å | |
| CX6 | H12 | sing | 1.08Å | 1.08Å | |
| OY2 | H13 | sing | 0.97Å | 0.95Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| OY1 | CX0 | OY2 | 119.9° | 120.0° |
| OY1 | CX0 | CX1 | 119.7° | 120.0° |
| OY2 | CX0 | CX1 | 120.4° | 120.0° |
| CX0 | OY2 | H13 | 109.5° | 117.0° |
| CX0 | CX1 | CX6 | 119.4° | 120.2° |
| CX0 | CX1 | CX2 | 120.5° | 120.2° |
| OX1 | CY1 | CY2 | 121.0° | 120.0° |
| OX1 | CY1 | OX2 | 119.8° | 120.0° |
| CY2 | CY1 | OX2 | 119.2° | 120.0° |
| CY1 | CY2 | CY0 | 120.3° | 120.2° |
| CY1 | CY2 | CY3 | 119.5° | 120.2° |
| CY1 | OX2 | H1 | 109.5° | 117.0° |
| CY0 | N1 | CX2 | 125.9° | 120.0° |
| N1 | CY0 | CY2 | 118.4° | 120.2° |
| N1 | CY0 | CY6 | 122.6° | 120.2° |
| CY0 | N1 | H8 | 117.0° | 120.0° |
| N1 | CX2 | CX1 | 118.4° | 120.2° |
| N1 | CX2 | CX3 | 122.5° | 120.2° |
| CX2 | N1 | H8 | 117.1° | 120.0° |
| CX6 | CX1 | CX2 | 120.0° | 119.6° |
| CX1 | CX6 | CX5 | 120.1° | 119.9° |
| CX1 | CX6 | H12 | 119.9° | 120.1° |
| CX1 | CX2 | CX3 | 119.1° | 119.6° |
| CY0 | CY2 | CY3 | 120.2° | 119.6° |
| CY2 | CY0 | CY6 | 119.0° | 119.6° |
| CY2 | CY3 | CY4 | 120.1° | 119.9° |
| CY2 | CY3 | H2 | 119.9° | 120.1° |
| CY0 | CY6 | CY5 | 120.9° | 120.1° |
| CY0 | CY6 | H7 | 119.6° | 119.9° |
| CY3 | CY4 | CY5 | 120.0° | 120.4° |
| CY3 | CY4 | C4 | 120.2° | 119.8° |
| CY4 | CY3 | H2 | 119.9° | 120.1° |
| CY6 | CY5 | CY4 | 119.8° | 120.4° |
| CY6 | CY5 | H6 | 120.1° | 119.8° |
| CY5 | CY6 | H7 | 119.6° | 120.0° |
| CX6 | CX5 | CX4 | 120.3° | 120.4° |
| CX6 | CX5 | H11 | 119.9° | 119.8° |
| CX5 | CX6 | H12 | 120.0° | 120.0° |
| CX2 | CX3 | CX4 | 121.3° | 120.1° |
| CX2 | CX3 | H9 | 119.4° | 119.9° |
| CY5 | CY4 | C4 | 119.8° | 119.9° |
| CY4 | CY5 | H6 | 120.1° | 119.8° |
| CY4 | C4 | H3 | 109.5° | 109.5° |
| CY4 | C4 | H4 | 109.5° | 109.4° |
| CY4 | C4 | H5 | 109.4° | 109.4° |
| CX5 | CX4 | CX3 | 119.2° | 120.4° |
| CX5 | CX4 | H10 | 120.4° | 119.8° |
| CX4 | CX5 | H11 | 119.8° | 119.8° |
| CX4 | CX3 | H9 | 119.3° | 119.9° |
| CX3 | CX4 | H10 | 120.4° | 119.8° |
| H3 | C4 | H4 | 109.5° | 109.5° |
| H3 | C4 | H5 | 109.5° | 109.6° |
| H4 | C4 | H5 | 109.5° | 109.4° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| OY1 | CX0 | OY2 | CX1 | 178.9° | 180.0° |
| OY1 | CX0 | CX1 | CX6 | 8.2° | 173.9° |
| OY1 | CX0 | CX1 | CX2 | 171.1° | 6.6° |
| OY1 | CX0 | OY2 | H13 | 0.0° | 0.0° |
| OY2 | CX0 | CX1 | CX6 | 172.8° | 6.0° |
| OY2 | CX0 | CX1 | CX2 | 7.8° | 173.4° |
| CX0 | CX1 | CX2 | N1 | 0.8° | 0.3° |
| CX0 | CX1 | CX6 | CX2 | 179.3° | 179.4° |
| CX0 | CX1 | CX6 | CX5 | 179.5° | 180.0° |
| CX0 | CX1 | CX2 | CX3 | 179.8° | 180.0° |
| CX0 | CX1 | CX6 | H12 | 0.5° | 0.2° |
| CX1 | CX0 | OY2 | H13 | 178.9° | 180.0° |
| OX1 | CY1 | CY2 | OX2 | 179.3° | 179.6° |
| OX1 | CY1 | CY2 | CY0 | 36.9° | 6.0° |
| OX1 | CY1 | CY2 | CY3 | 143.7° | 174.3° |
| OX1 | CY1 | OX2 | H1 | 0.0° | 0.1° |
| CY1 | CY2 | CY0 | N1 | 0.9° | 0.0° |
| CY1 | CY2 | CY0 | CY3 | 179.4° | 179.8° |
| CY1 | CY2 | CY0 | CY6 | 179.8° | 179.7° |
| CY1 | CY2 | CY3 | CY4 | 179.3° | 180.0° |
| CY2 | CY1 | OX2 | H1 | 179.3° | 179.7° |
| CY1 | CY2 | CY3 | H2 | 0.7° | 0.0° |
| OX2 | CY1 | CY2 | CY0 | 142.4° | 173.7° |
| OX2 | CY1 | CY2 | CY3 | 37.0° | 6.1° |
| CY0 | N1 | CX2 | H8 | 180.0° | 180.0° |
| CY0 | N1 | CX2 | CX1 | 165.2° | 154.2° |
| N1 | CY0 | CY2 | CY6 | 178.9° | 179.8° |
| N1 | CY0 | CY2 | CY3 | 179.7° | 179.7° |
| N1 | CY0 | CY6 | CY5 | 179.7° | 179.7° |
| CY0 | N1 | CX2 | CX3 | 15.8° | 25.5° |
| N1 | CY0 | CY6 | H7 | 0.3° | 0.1° |
| N1 | CX2 | CX1 | CX6 | 179.9° | 179.7° |
| N1 | CX2 | CX1 | CX3 | 179.0° | 179.7° |
| CX2 | N1 | CY0 | CY2 | 152.2° | 154.2° |
| CX2 | N1 | CY0 | CY6 | 28.9° | 25.5° |
| N1 | CX2 | CX3 | CX4 | 179.8° | 180.0° |
| N1 | CX2 | CX3 | H9 | 0.2° | 0.0° |
| CX1 | CX6 | CX5 | H12 | 180.0° | 179.7° |
| CX6 | CX1 | CX2 | CX3 | 0.9° | 0.6° |
| CX1 | CX6 | CX5 | CX4 | 0.2° | 0.3° |
| CX1 | CX6 | CX5 | H11 | 179.8° | 179.7° |
| CX2 | CX1 | CX6 | CX5 | 0.2° | 0.6° |
| CX1 | CX2 | CX3 | CX4 | 1.3° | 0.3° |
| CX1 | CX2 | N1 | H8 | 14.8° | 25.8° |
| CX1 | CX2 | CX3 | H9 | 178.7° | 179.7° |
| CX2 | CX1 | CX6 | H12 | 179.8° | 179.7° |
| CY0 | CY2 | CY3 | CY4 | 0.1° | 0.3° |
| CY2 | CY0 | CY6 | CY5 | 1.4° | 0.5° |
| CY0 | CY2 | CY3 | H2 | 179.9° | 179.8° |
| CY2 | CY0 | CY6 | H7 | 178.6° | 179.8° |
| CY2 | CY0 | N1 | H8 | 27.8° | 25.7° |
| CY3 | CY2 | CY0 | CY6 | 0.8° | 0.5° |
| CY2 | CY3 | CY4 | H2 | 180.0° | 179.9° |
| CY2 | CY3 | CY4 | CY5 | 0.4° | 0.0° |
| CY2 | CY3 | CY4 | C4 | 179.7° | 180.0° |
| CY0 | CY6 | CY5 | H7 | 180.0° | 179.7° |
| CY0 | CY6 | CY5 | CY4 | 1.1° | 0.3° |
| CY0 | CY6 | CY5 | H6 | 178.8° | 179.7° |
| CY6 | CY0 | N1 | H8 | 151.1° | 154.5° |
| CY3 | CY4 | CY5 | CY6 | 0.3° | 0.0° |
| CY3 | CY4 | CY5 | C4 | 179.9° | 180.0° |
| CY3 | CY4 | C4 | H3 | 90.1° | 90.0° |
| CY3 | CY4 | C4 | H4 | 149.9° | 150.0° |
| CY3 | CY4 | C4 | H5 | 29.9° | 30.1° |
| CY3 | CY4 | CY5 | H6 | 179.7° | 180.0° |
| CY6 | CY5 | CY4 | H6 | 180.0° | 180.0° |
| CY6 | CY5 | CY4 | C4 | 179.7° | 180.0° |
| CX6 | CX5 | CX4 | H11 | 180.0° | 180.0° |
| CX6 | CX5 | CX4 | CX3 | 0.2° | 0.0° |
| CX6 | CX5 | CX4 | H10 | 179.8° | 180.0° |
| CX2 | CX3 | CX4 | CX5 | 0.9° | 0.1° |
| CX2 | CX3 | CX4 | H9 | 180.0° | 179.9° |
| CX3 | CX2 | N1 | H8 | 164.2° | 154.5° |
| CX2 | CX3 | CX4 | H10 | 179.1° | 180.0° |
| CY5 | CY4 | CY3 | H2 | 179.6° | 179.9° |
| CY5 | CY4 | C4 | H3 | 90.0° | 90.0° |
| CY5 | CY4 | C4 | H4 | 30.0° | 30.0° |
| CY5 | CY4 | C4 | H5 | 150.0° | 149.9° |
| CY4 | CY5 | CY6 | H7 | 178.9° | 179.9° |
| C4 | CY4 | CY3 | H2 | 0.3° | 0.1° |
| CY4 | C4 | H3 | H4 | 120.0° | 120.0° |
| CY4 | C4 | H3 | H5 | 120.0° | 120.0° |
| CY4 | C4 | H4 | H5 | 120.0° | 119.9° |
| C4 | CY4 | CY5 | H6 | 0.4° | 0.0° |
| CX5 | CX4 | CX3 | H10 | 180.0° | 180.0° |
| CX5 | CX4 | CX3 | H9 | 179.1° | 180.0° |
| CX4 | CX5 | CX6 | H12 | 179.8° | 180.0° |
| CX3 | CX4 | CX5 | H11 | 179.9° | 180.0° |
| H3 | C4 | H4 | H5 | 120.0° | 120.1° |
| H6 | CY5 | CY6 | H7 | 1.2° | 0.0° |
| H9 | CX3 | CX4 | H10 | 0.9° | 0.0° |
| H10 | CX4 | CX5 | H11 | 0.2° | 0.0° |
| H11 | CX5 | CX6 | H12 | 0.2° | 0.0° |
