WJG
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C | O | sing | 1.43Å | 1.43Å | |
| O | C1 | sing | 1.36Å | 1.44Å | |
| C1 | C2 | sing | 1.39Å | 1.42Å | Aromatic |
| C2 | C3 | doub | 1.38Å | 1.39Å | Aromatic |
| C3 | C4 | sing | 1.38Å | 1.40Å | Aromatic |
| C5 | C4 | doub | 1.38Å | 1.40Å | Aromatic |
| C6 | C5 | sing | 1.38Å | 1.42Å | Aromatic |
| C1 | C6 | doub | 1.39Å | 1.42Å | Aromatic |
| C4 | C7 | sing | 1.51Å | 1.53Å | |
| C7 | N | sing | 1.47Å | 1.46Å | |
| C8 | C7 | sing | 1.51Å | 1.51Å | |
| C8 | C9 | sing | 1.38Å | 1.40Å | Aromatic |
| C9 | C10 | doub | 1.38Å | 1.40Å | Aromatic |
| C10 | C11 | sing | 1.38Å | 1.39Å | Aromatic |
| C11 | C12 | doub | 1.38Å | 1.39Å | Aromatic |
| C12 | C13 | sing | 1.38Å | 1.41Å | Aromatic |
| C13 | C8 | doub | 1.38Å | 1.40Å | Aromatic |
| C5 | H5 | sing | 1.08Å | 1.08Å | |
| C6 | H6 | sing | 1.08Å | 1.08Å | |
| C7 | H7 | sing | 1.09Å | 1.10Å | |
| C10 | H11 | sing | 1.08Å | 1.08Å | |
| C13 | H14 | sing | 1.08Å | 1.08Å | |
| N | H9 | sing | 1.01Å | 1.00Å | |
| N | H15 | sing | 1.01Å | 1.00Å | |
| C | H1 | sing | 1.09Å | 1.10Å | |
| C | H | sing | 1.09Å | 1.10Å | |
| C | H2 | sing | 1.09Å | 1.10Å | |
| C11 | H12 | sing | 1.08Å | 1.08Å | |
| C12 | H13 | sing | 1.08Å | 1.08Å | |
| C2 | H3 | sing | 1.08Å | 1.08Å | |
| C3 | H4 | sing | 1.08Å | 1.08Å | |
| C9 | H10 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C | O | C1 | 118.1° | 117.0° |
| O | C | H1 | 109.5° | 109.4° |
| O | C | H | 109.5° | 109.5° |
| O | C | H2 | 109.5° | 109.5° |
| O | C1 | C2 | 118.4° | 120.1° |
| O | C1 | C6 | 122.6° | 120.1° |
| C1 | C2 | C3 | 120.5° | 120.0° |
| C2 | C1 | C6 | 119.0° | 119.9° |
| C1 | C2 | H3 | 119.8° | 120.0° |
| C2 | C3 | C4 | 121.3° | 120.0° |
| C3 | C2 | H3 | 119.7° | 120.0° |
| C2 | C3 | H4 | 119.3° | 120.0° |
| C3 | C4 | C5 | 119.1° | 120.1° |
| C3 | C4 | C7 | 119.4° | 119.9° |
| C4 | C3 | H4 | 119.3° | 120.0° |
| C4 | C5 | C6 | 120.8° | 120.1° |
| C5 | C4 | C7 | 121.5° | 119.9° |
| C4 | C5 | H5 | 119.6° | 120.0° |
| C5 | C6 | C1 | 119.3° | 119.9° |
| C6 | C5 | H5 | 119.6° | 120.0° |
| C5 | C6 | H6 | 120.4° | 120.0° |
| C1 | C6 | H6 | 120.3° | 120.1° |
| C4 | C7 | N | 113.3° | 109.4° |
| C4 | C7 | C8 | 106.7° | 109.5° |
| C4 | C7 | H7 | 108.4° | 109.5° |
| N | C7 | C8 | 110.3° | 109.5° |
| N | C7 | H7 | 109.4° | 109.4° |
| C7 | N | H9 | 109.5° | 111.0° |
| C7 | N | H15 | 109.4° | 111.0° |
| C7 | C8 | C9 | 118.6° | 120.0° |
| C7 | C8 | C13 | 121.5° | 120.0° |
| C8 | C7 | H7 | 108.6° | 109.5° |
| C8 | C9 | C10 | 119.8° | 120.0° |
| C9 | C8 | C13 | 119.9° | 120.0° |
| C8 | C9 | H10 | 120.1° | 120.0° |
| C9 | C10 | C11 | 120.6° | 120.0° |
| C9 | C10 | H11 | 119.7° | 120.0° |
| C10 | C9 | H10 | 120.1° | 120.0° |
| C10 | C11 | C12 | 120.2° | 120.0° |
| C11 | C10 | H11 | 119.7° | 120.0° |
| C10 | C11 | H12 | 119.9° | 120.0° |
| C11 | C12 | C13 | 119.8° | 120.0° |
| C12 | C11 | H12 | 119.9° | 120.0° |
| C11 | C12 | H13 | 120.1° | 120.0° |
| C12 | C13 | C8 | 119.7° | 120.0° |
| C12 | C13 | H14 | 120.2° | 120.0° |
| C13 | C12 | H13 | 120.1° | 120.0° |
| C8 | C13 | H14 | 120.1° | 120.0° |
| H9 | N | H15 | 109.5° | 111.0° |
| H1 | C | H | 109.5° | 109.4° |
| H1 | C | H2 | 109.5° | 109.5° |
| H | C | H2 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C | O | C1 | C2 | 8.4° | 180.0° |
| C | O | C1 | C6 | 170.3° | 0.0° |
| O | C | H1 | H | 120.0° | 120.0° |
| O | C | H1 | H2 | 120.0° | 120.0° |
| O | C | H | H2 | 120.0° | 120.1° |
| O | C1 | C2 | C6 | 178.8° | 180.0° |
| O | C1 | C2 | C3 | 178.3° | 179.7° |
| O | C1 | C6 | C5 | 178.3° | 179.9° |
| O | C1 | C6 | H6 | 1.7° | 0.0° |
| C1 | O | C | H1 | 180.0° | 180.0° |
| C1 | O | C | H | 60.0° | 60.1° |
| C1 | O | C | H2 | 60.0° | 60.0° |
| O | C1 | C2 | H3 | 1.7° | 0.0° |
| C1 | C2 | C3 | H3 | 180.0° | 179.8° |
| C1 | C2 | C3 | C4 | 0.0° | 0.5° |
| C2 | C1 | C6 | C5 | 0.5° | 0.1° |
| C2 | C1 | C6 | H6 | 179.5° | 180.0° |
| C1 | C2 | C3 | H4 | 180.0° | 180.0° |
| C2 | C3 | C4 | H4 | 180.0° | 179.5° |
| C2 | C3 | C4 | C5 | 0.5° | 0.5° |
| C3 | C2 | C1 | C6 | 0.5° | 0.2° |
| C2 | C3 | C4 | C7 | 178.1° | 179.8° |
| C3 | C4 | C5 | C7 | 178.5° | 179.7° |
| C3 | C4 | C5 | C6 | 0.4° | 0.3° |
| C3 | C4 | C7 | N | 121.7° | 40.3° |
| C3 | C4 | C7 | C8 | 116.7° | 79.7° |
| C3 | C4 | C5 | H5 | 179.6° | 179.8° |
| C3 | C4 | C7 | H7 | 0.1° | 160.2° |
| C4 | C3 | C2 | H3 | 180.0° | 179.8° |
| C4 | C5 | C6 | H5 | 180.0° | 179.9° |
| C4 | C5 | C6 | C1 | 0.0° | 0.1° |
| C5 | C4 | C7 | N | 59.8° | 140.0° |
| C5 | C4 | C7 | C8 | 61.8° | 100.0° |
| C4 | C5 | C6 | H6 | 180.0° | 180.0° |
| C5 | C4 | C7 | H7 | 178.6° | 20.1° |
| C5 | C4 | C3 | H4 | 179.6° | 180.0° |
| C5 | C6 | C1 | H6 | 180.0° | 179.9° |
| C6 | C5 | C4 | C7 | 178.1° | 180.0° |
| C1 | C6 | C5 | H5 | 180.0° | 180.0° |
| C6 | C1 | C2 | H3 | 179.5° | 180.0° |
| C4 | C7 | N | C8 | 119.5° | 120.0° |
| C4 | C7 | N | H7 | 121.1° | 120.0° |
| C4 | C7 | C8 | H7 | 116.7° | 120.1° |
| C4 | C7 | C8 | C9 | 92.2° | 100.0° |
| C4 | C7 | C8 | C13 | 89.3° | 80.3° |
| C7 | C4 | C5 | H5 | 1.9° | 0.1° |
| C4 | C7 | N | H9 | 180.0° | 60.1° |
| C4 | C7 | N | H15 | 60.0° | 64.0° |
| C7 | C4 | C3 | H4 | 1.9° | 0.3° |
| N | C7 | C8 | H7 | 119.8° | 120.0° |
| N | C7 | C8 | C9 | 144.3° | 140.0° |
| N | C7 | C8 | C13 | 34.2° | 39.7° |
| C7 | N | H9 | H15 | 120.0° | 124.0° |
| C7 | C8 | C9 | C13 | 178.5° | 179.7° |
| C7 | C8 | C9 | C10 | 178.4° | 180.0° |
| C7 | C8 | C13 | C12 | 178.1° | 180.0° |
| C7 | C8 | C13 | H14 | 1.9° | 0.1° |
| C8 | C7 | N | H9 | 60.5° | 59.9° |
| C8 | C7 | N | H15 | 59.5° | 176.1° |
| C7 | C8 | C9 | H10 | 1.7° | 0.0° |
| C8 | C9 | C10 | H10 | 180.0° | 179.9° |
| C8 | C9 | C10 | C11 | 0.1° | 0.0° |
| C9 | C8 | C13 | C12 | 0.3° | 0.3° |
| C9 | C8 | C7 | H7 | 24.5° | 20.0° |
| C8 | C9 | C10 | H11 | 179.9° | 179.7° |
| C9 | C8 | C13 | H14 | 179.7° | 179.8° |
| C9 | C10 | C11 | H11 | 180.0° | 179.7° |
| C9 | C10 | C11 | C12 | 0.2° | 0.3° |
| C10 | C9 | C8 | C13 | 0.2° | 0.3° |
| C9 | C10 | C11 | H12 | 179.9° | 179.7° |
| C10 | C11 | C12 | H12 | 180.0° | 180.0° |
| C10 | C11 | C12 | C13 | 0.0° | 0.2° |
| C10 | C11 | C12 | H13 | 180.0° | 179.8° |
| C11 | C10 | C9 | H10 | 180.0° | 180.0° |
| C11 | C12 | C13 | H13 | 180.0° | 180.0° |
| C11 | C12 | C13 | C8 | 0.3° | 0.1° |
| C12 | C11 | C10 | H11 | 179.8° | 180.0° |
| C11 | C12 | C13 | H14 | 179.7° | 180.0° |
| C12 | C13 | C8 | H14 | 180.0° | 179.9° |
| C13 | C12 | C11 | H12 | 180.0° | 179.7° |
| C13 | C8 | C7 | H7 | 154.0° | 159.7° |
| C8 | C13 | C12 | H13 | 179.7° | 179.9° |
| C13 | C8 | C9 | H10 | 179.8° | 179.7° |
| H5 | C5 | C6 | H6 | 0.0° | 0.1° |
| H7 | C7 | N | H9 | 58.9° | 180.0° |
| H7 | C7 | N | H15 | 178.9° | 56.0° |
| H11 | C10 | C11 | H12 | 0.2° | 0.0° |
| H11 | C10 | C9 | H10 | 0.1° | 0.3° |
| H14 | C13 | C12 | H13 | 0.3° | 0.0° |
| H1 | C | H | H2 | 120.0° | 120.0° |
| H12 | C11 | C12 | H13 | 0.0° | 0.3° |
| H3 | C2 | C3 | H4 | 0.0° | 0.2° |
