VAO
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| N1 | C | trip | 1.14Å | 1.16Å | |
| C | C1 | sing | 1.43Å | 1.43Å | |
| C1 | C6 | sing | 1.40Å | 1.38Å | Aromatic |
| C1 | C2 | doub | 1.40Å | 1.40Å | Aromatic |
| C6 | C5 | doub | 1.39Å | 1.38Å | Aromatic |
| C5 | C4 | sing | 1.40Å | 1.42Å | Aromatic |
| C5 | C7 | sing | 1.48Å | 1.46Å | |
| C4 | O2 | sing | 1.36Å | 1.35Å | |
| C4 | C3 | doub | 1.39Å | 1.41Å | Aromatic |
| C3 | C2 | sing | 1.38Å | 1.39Å | Aromatic |
| C7 | N | doub | 1.33Å | 1.36Å | Aromatic |
| C7 | C8 | sing | 1.39Å | 1.41Å | Aromatic |
| N | C11 | sing | 1.32Å | 1.33Å | Aromatic |
| C11 | C10 | doub | 1.38Å | 1.41Å | Aromatic |
| C10 | C9 | sing | 1.40Å | 1.40Å | Aromatic |
| C9 | C8 | doub | 1.40Å | 1.38Å | Aromatic |
| C9 | C12 | sing | 1.48Å | 1.47Å | |
| C12 | O1 | doub | 1.21Å | 1.22Å | |
| C12 | O | sing | 1.35Å | 1.37Å | |
| C6 | H6 | sing | 1.08Å | 1.08Å | |
| C2 | H2 | sing | 1.08Å | 1.08Å | |
| C3 | H3 | sing | 1.08Å | 1.08Å | |
| C8 | H8 | sing | 1.08Å | 1.08Å | |
| C11 | H11 | sing | 1.08Å | 1.08Å | |
| C10 | H10 | sing | 1.08Å | 1.08Å | |
| O | H | sing | 0.97Å | 0.95Å | |
| O2 | H21 | sing | 0.97Å | 0.95Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| N1 | C | C1 | 177.4° | 180.0° |
| C | C1 | C6 | 117.0° | 120.0° |
| C | C1 | C2 | 121.7° | 120.0° |
| C6 | C1 | C2 | 121.2° | 119.9° |
| C1 | C6 | C5 | 120.0° | 119.8° |
| C1 | C6 | H6 | 120.0° | 120.1° |
| C1 | C2 | C3 | 119.7° | 120.1° |
| C1 | C2 | H2 | 120.1° | 119.9° |
| C6 | C5 | C4 | 119.5° | 119.8° |
| C6 | C5 | C7 | 115.2° | 120.0° |
| C5 | C6 | H6 | 120.0° | 120.1° |
| C4 | C5 | C7 | 125.1° | 120.1° |
| C5 | C4 | O2 | 117.9° | 120.0° |
| C5 | C4 | C3 | 120.3° | 120.1° |
| C5 | C7 | N | 119.3° | 119.7° |
| C5 | C7 | C8 | 117.1° | 119.7° |
| O2 | C4 | C3 | 121.8° | 120.0° |
| C4 | O2 | H21 | 109.5° | 114.0° |
| C4 | C3 | C2 | 119.1° | 120.3° |
| C4 | C3 | H3 | 120.5° | 119.9° |
| C3 | C2 | H2 | 120.2° | 119.9° |
| C2 | C3 | H3 | 120.4° | 119.8° |
| N | C7 | C8 | 123.6° | 120.6° |
| C7 | N | C11 | 116.7° | 122.0° |
| C7 | C8 | C9 | 117.8° | 118.9° |
| C7 | C8 | H8 | 121.1° | 120.5° |
| N | C11 | C10 | 124.4° | 121.0° |
| N | C11 | H11 | 117.8° | 119.5° |
| C11 | C10 | C9 | 117.2° | 119.2° |
| C10 | C11 | H11 | 117.8° | 119.5° |
| C11 | C10 | H10 | 121.4° | 120.4° |
| C10 | C9 | C8 | 120.4° | 118.3° |
| C10 | C9 | C12 | 121.7° | 120.9° |
| C9 | C10 | H10 | 121.4° | 120.4° |
| C8 | C9 | C12 | 118.0° | 120.9° |
| C9 | C8 | H8 | 121.1° | 120.6° |
| C9 | C12 | O1 | 124.1° | 120.0° |
| C9 | C12 | O | 118.9° | 120.0° |
| O1 | C12 | O | 117.1° | 120.0° |
| C12 | O | H | 109.5° | 117.0° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| N1 | C | C1 | C6 | 6.0° | 168.8° |
| N1 | C | C1 | C2 | 170.1° | 11.0° |
| C | C1 | C6 | C2 | 176.1° | 179.8° |
| C | C1 | C6 | C5 | 174.8° | 180.0° |
| C | C1 | C2 | C3 | 172.8° | 179.8° |
| C | C1 | C6 | H6 | 5.2° | 0.0° |
| C | C1 | C2 | H2 | 7.3° | 0.0° |
| C1 | C6 | C5 | H6 | 180.0° | 180.0° |
| C1 | C6 | C5 | C4 | 2.1° | 0.0° |
| C1 | C6 | C5 | C7 | 173.0° | 180.0° |
| C6 | C1 | C2 | C3 | 3.2° | 0.5° |
| C6 | C1 | C2 | H2 | 176.8° | 179.8° |
| C2 | C1 | C6 | C5 | 1.4° | 0.2° |
| C1 | C2 | C3 | C4 | 1.5° | 0.5° |
| C1 | C2 | C3 | H2 | 180.0° | 179.7° |
| C2 | C1 | C6 | H6 | 178.6° | 179.8° |
| C1 | C2 | C3 | H3 | 178.5° | 179.7° |
| C6 | C5 | C4 | C7 | 174.5° | 180.0° |
| C6 | C5 | C4 | O2 | 174.1° | 180.0° |
| C6 | C5 | C4 | C3 | 3.7° | 0.0° |
| C6 | C5 | C7 | N | 143.0° | 180.0° |
| C6 | C5 | C7 | C8 | 37.0° | 0.3° |
| C5 | C4 | O2 | C3 | 177.8° | 180.0° |
| C5 | C4 | C3 | C2 | 1.9° | 0.2° |
| C4 | C5 | C7 | N | 42.3° | 0.1° |
| C4 | C5 | C7 | C8 | 137.7° | 179.7° |
| C4 | C5 | C6 | H6 | 177.9° | 180.0° |
| C5 | C4 | C3 | H3 | 178.1° | 179.9° |
| C5 | C4 | O2 | H21 | 180.0° | 90.0° |
| C7 | C5 | C4 | O2 | 11.3° | 0.0° |
| C7 | C5 | C4 | C3 | 170.8° | 180.0° |
| C5 | C7 | N | C8 | 180.0° | 179.7° |
| C5 | C7 | N | C11 | 179.8° | 180.0° |
| C5 | C7 | C8 | C9 | 179.9° | 179.8° |
| C7 | C5 | C6 | H6 | 7.0° | 0.0° |
| C5 | C7 | C8 | H8 | 0.0° | 0.0° |
| O2 | C4 | C3 | C2 | 175.9° | 179.7° |
| O2 | C4 | C3 | H3 | 4.1° | 0.1° |
| C4 | C3 | C2 | H3 | 180.0° | 179.8° |
| C4 | C3 | C2 | H2 | 178.5° | 179.8° |
| C3 | C4 | O2 | H21 | 2.2° | 90.0° |
| C7 | N | C11 | C10 | 0.1° | 0.0° |
| N | C7 | C8 | C9 | 0.0° | 0.6° |
| N | C7 | C8 | H8 | 180.0° | 179.7° |
| C7 | N | C11 | H11 | 179.9° | 180.0° |
| C8 | C7 | N | C11 | 0.2° | 0.3° |
| C7 | C8 | C9 | C10 | 0.2° | 0.5° |
| C7 | C8 | C9 | H8 | 180.0° | 179.7° |
| C7 | C8 | C9 | C12 | 179.9° | 179.7° |
| N | C11 | C10 | H11 | 180.0° | 180.0° |
| N | C11 | C10 | C9 | 0.1° | 0.0° |
| N | C11 | C10 | H10 | 179.9° | 179.9° |
| C11 | C10 | C9 | H10 | 180.0° | 179.9° |
| C11 | C10 | C9 | C8 | 0.3° | 0.3° |
| C11 | C10 | C9 | C12 | 179.8° | 180.0° |
| C10 | C9 | C8 | C12 | 180.0° | 179.7° |
| C10 | C9 | C12 | O1 | 142.8° | 180.0° |
| C10 | C9 | C12 | O | 38.2° | 0.1° |
| C10 | C9 | C8 | H8 | 179.8° | 179.7° |
| C9 | C10 | C11 | H11 | 179.9° | 180.0° |
| C8 | C9 | C12 | O1 | 37.2° | 0.3° |
| C8 | C9 | C12 | O | 141.8° | 179.8° |
| C8 | C9 | C10 | H10 | 179.8° | 179.8° |
| C9 | C12 | O1 | O | 179.1° | 180.0° |
| C12 | C9 | C8 | H8 | 0.2° | 0.0° |
| C12 | C9 | C10 | H10 | 0.2° | 0.1° |
| C9 | C12 | O | H | 179.1° | 180.0° |
| O1 | C12 | O | H | 0.0° | 0.1° |
| H2 | C2 | C3 | H3 | 1.5° | 0.0° |
| H11 | C11 | C10 | H10 | 0.1° | 0.1° |
