0JW
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| O8 | C2 | sing | 1.36Å | 1.36Å | |
| C3 | C2 | doub | 1.39Å | 1.39Å | Aromatic |
| C3 | C4 | sing | 1.38Å | 1.40Å | Aromatic |
| C2 | C1 | sing | 1.39Å | 1.48Å | Aromatic |
| C4 | C5 | doub | 1.40Å | 1.40Å | Aromatic |
| C1 | O7 | sing | 1.36Å | 1.34Å | |
| C1 | C6 | doub | 1.38Å | 1.40Å | Aromatic |
| C5 | C6 | sing | 1.40Å | 1.40Å | Aromatic |
| C5 | C9 | sing | 1.47Å | 1.48Å | |
| C9 | C10 | doub | 1.35Å | 1.35Å | |
| C10 | C12 | sing | 1.43Å | 1.26Å | |
| C10 | C11 | sing | 1.51Å | 1.51Å | |
| O14 | C11 | sing | 1.43Å | 1.43Å | |
| C12 | N2 | trip | 1.14Å | 1.17Å | |
| C11 | N12 | sing | 1.47Å | 1.45Å | |
| C11 | H1 | sing | 1.09Å | 1.10Å | |
| O14 | H2 | sing | 0.97Å | 0.95Å | |
| N12 | H3 | sing | 1.01Å | 1.00Å | |
| N12 | H4 | sing | 1.01Å | 1.00Å | |
| C9 | H6 | sing | 1.08Å | 1.08Å | |
| C6 | H7 | sing | 1.08Å | 1.08Å | |
| O7 | H8 | sing | 0.97Å | 0.95Å | |
| C4 | H9 | sing | 1.08Å | 1.08Å | |
| C3 | H10 | sing | 1.08Å | 1.08Å | |
| O8 | H11 | sing | 0.97Å | 0.95Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| O8 | C2 | C3 | 119.7° | 119.9° |
| O8 | C2 | C1 | 120.8° | 119.9° |
| C2 | O8 | H11 | 109.5° | 114.0° |
| C2 | C3 | C4 | 118.8° | 120.2° |
| C3 | C2 | C1 | 119.4° | 120.2° |
| C2 | C3 | H10 | 120.6° | 119.9° |
| C3 | C4 | C5 | 122.1° | 120.0° |
| C3 | C4 | H9 | 119.0° | 120.0° |
| C4 | C3 | H10 | 120.6° | 119.9° |
| C2 | C1 | O7 | 119.9° | 120.0° |
| C2 | C1 | C6 | 120.0° | 120.1° |
| C4 | C5 | C6 | 121.3° | 119.8° |
| C4 | C5 | C9 | 116.0° | 120.1° |
| C5 | C4 | H9 | 119.0° | 120.0° |
| O7 | C1 | C6 | 120.1° | 119.9° |
| C1 | O7 | H8 | 109.5° | 114.0° |
| C1 | C6 | C5 | 118.4° | 119.8° |
| C1 | C6 | H7 | 120.8° | 120.1° |
| C6 | C5 | C9 | 122.6° | 120.1° |
| C5 | C6 | H7 | 120.8° | 120.1° |
| C5 | C9 | C10 | 127.6° | 120.0° |
| C5 | C9 | H6 | 116.2° | 120.0° |
| C9 | C10 | C12 | 124.0° | 120.0° |
| C9 | C10 | C11 | 115.9° | 120.0° |
| C10 | C9 | H6 | 116.2° | 120.0° |
| C12 | C10 | C11 | 119.9° | 120.0° |
| C10 | C12 | N2 | 178.6° | 180.0° |
| C10 | C11 | O14 | 110.2° | 109.5° |
| C10 | C11 | N12 | 114.1° | 109.5° |
| C10 | C11 | H1 | 106.2° | 109.5° |
| O14 | C11 | N12 | 111.7° | 109.5° |
| O14 | C11 | H1 | 107.2° | 109.5° |
| C11 | O14 | H2 | 109.5° | 114.0° |
| N12 | C11 | H1 | 107.0° | 109.4° |
| C11 | N12 | H3 | 109.5° | 111.0° |
| C11 | N12 | H4 | 109.5° | 111.0° |
| H3 | N12 | H4 | 109.4° | 111.0° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| O8 | C2 | C3 | C1 | 178.7° | 179.2° |
| O8 | C2 | C3 | C4 | 179.5° | 180.0° |
| O8 | C2 | C1 | O7 | 1.2° | 0.2° |
| O8 | C2 | C1 | C6 | 179.8° | 179.7° |
| O8 | C2 | C3 | H10 | 0.5° | 0.8° |
| C2 | C3 | C4 | H10 | 180.0° | 179.2° |
| C2 | C3 | C4 | C5 | 0.3° | 0.6° |
| C3 | C2 | C1 | O7 | 179.8° | 179.4° |
| C3 | C2 | C1 | C6 | 1.5° | 0.5° |
| C2 | C3 | C4 | H9 | 179.6° | 179.5° |
| C3 | C2 | O8 | H11 | 180.0° | 90.0° |
| C4 | C3 | C2 | C1 | 0.8° | 0.8° |
| C3 | C4 | C5 | H9 | 180.0° | 180.0° |
| C3 | C4 | C5 | C6 | 0.9° | 0.0° |
| C3 | C4 | C5 | C9 | 178.6° | 179.7° |
| C2 | C1 | O7 | C6 | 178.7° | 179.9° |
| C2 | C1 | C6 | C5 | 1.0° | 0.1° |
| C2 | C1 | C6 | H7 | 179.0° | 180.0° |
| C2 | C1 | O7 | H8 | 180.0° | 89.9° |
| C1 | C2 | C3 | H10 | 179.2° | 180.0° |
| C1 | C2 | O8 | H11 | 1.3° | 90.8° |
| C4 | C5 | C6 | C1 | 0.2° | 0.3° |
| C4 | C5 | C6 | C9 | 179.4° | 179.7° |
| C4 | C5 | C9 | C10 | 176.5° | 31.2° |
| C4 | C5 | C9 | H6 | 3.5° | 148.7° |
| C4 | C5 | C6 | H7 | 179.8° | 179.7° |
| C5 | C4 | C3 | H10 | 179.6° | 179.8° |
| O7 | C1 | C6 | C5 | 179.7° | 180.0° |
| O7 | C1 | C6 | H7 | 0.3° | 0.1° |
| C1 | C6 | C5 | H7 | 180.0° | 180.0° |
| C1 | C6 | C5 | C9 | 179.3° | 180.0° |
| C6 | C1 | O7 | H8 | 1.3° | 90.0° |
| C6 | C5 | C9 | C10 | 3.0° | 149.0° |
| C6 | C5 | C9 | H6 | 177.0° | 31.0° |
| C6 | C5 | C4 | H9 | 179.1° | 180.0° |
| C5 | C9 | C10 | H6 | 180.0° | 180.0° |
| C5 | C9 | C10 | C12 | 5.4° | 7.2° |
| C5 | C9 | C10 | C11 | 179.5° | 172.6° |
| C9 | C5 | C6 | H7 | 0.7° | 0.0° |
| C9 | C5 | C4 | H9 | 1.4° | 0.2° |
| C9 | C10 | C12 | C11 | 173.9° | 179.8° |
| C9 | C10 | C11 | O14 | 25.9° | 120.2° |
| C9 | C10 | C12 | N2 | 160.1° | 68.0° |
| C9 | C10 | C11 | N12 | 152.5° | 119.7° |
| C9 | C10 | C11 | H1 | 89.9° | 0.2° |
| C12 | C10 | C11 | O14 | 159.7° | 59.9° |
| C12 | C10 | C11 | N12 | 33.2° | 60.1° |
| C12 | C10 | C11 | H1 | 84.4° | 180.0° |
| C12 | C10 | C9 | H6 | 174.5° | 172.9° |
| C10 | C11 | O14 | N12 | 127.9° | 120.0° |
| C10 | C11 | O14 | H1 | 115.2° | 120.0° |
| C11 | C10 | C12 | N2 | 26.0° | 111.9° |
| C10 | C11 | N12 | H1 | 117.2° | 120.0° |
| C10 | C11 | O14 | H2 | 180.0° | 60.0° |
| C10 | C11 | N12 | H3 | 180.0° | 56.0° |
| C10 | C11 | N12 | H4 | 60.0° | 180.0° |
| C11 | C10 | C9 | H6 | 0.5° | 7.3° |
| O14 | C11 | N12 | H1 | 117.1° | 120.0° |
| O14 | C11 | N12 | H3 | 54.2° | 176.0° |
| O14 | C11 | N12 | H4 | 65.8° | 59.9° |
| N12 | C11 | O14 | H2 | 52.1° | 60.0° |
| C11 | N12 | H3 | H4 | 120.0° | 124.0° |
| H1 | C11 | O14 | H2 | 64.8° | 180.0° |
| H1 | C11 | N12 | H3 | 62.8° | 64.0° |
| H1 | C11 | N12 | H4 | 177.2° | 60.1° |
| H9 | C4 | C3 | H10 | 0.4° | 0.2° |
