VBC
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| N | C | sing | 1.40Å | 1.38Å | |
| C | C12 | doub | 1.39Å | 1.40Å | Aromatic |
| C | C1 | sing | 1.39Å | 1.40Å | Aromatic |
| C12 | C11 | sing | 1.38Å | 1.38Å | Aromatic |
| O | C7 | doub | 1.21Å | 1.26Å | |
| C1 | C2 | doub | 1.38Å | 1.38Å | Aromatic |
| C11 | C3 | doub | 1.39Å | 1.39Å | Aromatic |
| C2 | C3 | sing | 1.39Å | 1.39Å | Aromatic |
| C7 | O1 | sing | 1.35Å | 1.25Å | |
| C7 | C6 | sing | 1.48Å | 1.51Å | |
| C5 | C6 | doub | 1.39Å | 1.39Å | Aromatic |
| C5 | C4 | sing | 1.39Å | 1.40Å | Aromatic |
| C3 | C4 | sing | 1.48Å | 1.48Å | |
| C6 | C8 | sing | 1.40Å | 1.39Å | Aromatic |
| C4 | C10 | doub | 1.39Å | 1.39Å | Aromatic |
| C8 | C9 | doub | 1.38Å | 1.38Å | Aromatic |
| C10 | C9 | sing | 1.38Å | 1.38Å | Aromatic |
| N | H1 | sing | 0.97Å | 1.00Å | |
| N | H | sing | 0.97Å | 1.00Å | |
| C1 | H2 | sing | 1.08Å | 1.08Å | |
| C10 | H7 | sing | 1.08Å | 1.08Å | |
| C11 | H8 | sing | 1.08Å | 1.08Å | |
| C12 | H9 | sing | 1.08Å | 1.08Å | |
| C2 | H3 | sing | 1.08Å | 1.08Å | |
| C5 | H4 | sing | 1.08Å | 1.08Å | |
| C8 | H5 | sing | 1.08Å | 1.08Å | |
| C9 | H6 | sing | 1.08Å | 1.08Å | |
| O1 | H10 | sing | 0.97Å | 0.95Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| N | C | C12 | 120.9° | 120.0° |
| N | C | C1 | 120.9° | 120.0° |
| C | N | H1 | 109.5° | 120.0° |
| C | N | H | 109.5° | 120.0° |
| C12 | C | C1 | 118.2° | 120.0° |
| C | C12 | C11 | 120.7° | 120.1° |
| C | C12 | H9 | 119.6° | 119.9° |
| C | C1 | C2 | 120.7° | 120.1° |
| C | C1 | H2 | 119.6° | 120.0° |
| C12 | C11 | C3 | 121.3° | 119.9° |
| C12 | C11 | H8 | 119.4° | 120.0° |
| C11 | C12 | H9 | 119.7° | 120.0° |
| O | C7 | O1 | 124.7° | 120.0° |
| O | C7 | C6 | 117.9° | 120.0° |
| C1 | C2 | C3 | 121.3° | 119.9° |
| C2 | C1 | H2 | 119.6° | 119.9° |
| C1 | C2 | H3 | 119.4° | 120.1° |
| C11 | C3 | C2 | 117.8° | 119.9° |
| C11 | C3 | C4 | 121.1° | 120.0° |
| C3 | C11 | H8 | 119.3° | 120.1° |
| C2 | C3 | C4 | 121.1° | 120.0° |
| C3 | C2 | H3 | 119.4° | 120.0° |
| O1 | C7 | C6 | 117.3° | 120.0° |
| C7 | O1 | H10 | 109.5° | 117.0° |
| C7 | C6 | C5 | 119.9° | 120.1° |
| C7 | C6 | C8 | 120.7° | 120.1° |
| C6 | C5 | C4 | 121.0° | 119.7° |
| C5 | C6 | C8 | 119.4° | 119.8° |
| C6 | C5 | H4 | 119.5° | 120.1° |
| C5 | C4 | C3 | 120.4° | 120.0° |
| C5 | C4 | C10 | 118.5° | 119.9° |
| C4 | C5 | H4 | 119.5° | 120.2° |
| C3 | C4 | C10 | 121.1° | 120.0° |
| C6 | C8 | C9 | 120.2° | 120.1° |
| C6 | C8 | H5 | 119.9° | 119.9° |
| C4 | C10 | C9 | 120.7° | 120.1° |
| C4 | C10 | H7 | 119.6° | 119.9° |
| C8 | C9 | C10 | 120.2° | 120.3° |
| C9 | C8 | H5 | 119.9° | 119.9° |
| C8 | C9 | H6 | 119.9° | 119.9° |
| C9 | C10 | H7 | 119.7° | 119.9° |
| C10 | C9 | H6 | 119.9° | 119.9° |
| H1 | N | H | 109.5° | 120.0° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| N | C | C12 | C1 | 179.5° | 179.8° |
| N | C | C12 | C11 | 179.2° | 180.0° |
| N | C | C1 | C2 | 179.2° | 180.0° |
| C | N | H1 | H | 120.0° | 179.7° |
| N | C | C1 | H2 | 0.8° | 0.1° |
| N | C | C12 | H9 | 0.8° | 0.0° |
| C | C12 | C11 | H9 | 180.0° | 180.0° |
| C12 | C | C1 | C2 | 0.3° | 0.2° |
| C | C12 | C11 | C3 | 0.0° | 0.0° |
| C12 | C | N | H1 | 180.0° | 0.0° |
| C12 | C | N | H | 60.0° | 179.7° |
| C12 | C | C1 | H2 | 179.7° | 179.7° |
| C | C12 | C11 | H8 | 179.9° | 179.8° |
| C1 | C | C12 | C11 | 0.3° | 0.2° |
| C | C1 | C2 | H2 | 180.0° | 179.9° |
| C | C1 | C2 | C3 | 0.0° | 0.0° |
| C1 | C | N | H1 | 0.5° | 179.8° |
| C1 | C | N | H | 120.5° | 0.0° |
| C1 | C | C12 | H9 | 179.7° | 179.8° |
| C | C1 | C2 | H3 | 180.0° | 179.9° |
| C12 | C11 | C3 | H8 | 180.0° | 179.7° |
| C12 | C11 | C3 | C2 | 0.4° | 0.3° |
| C12 | C11 | C3 | C4 | 178.6° | 180.0° |
| O | C7 | O1 | C6 | 179.5° | 180.0° |
| O | C7 | C6 | C5 | 86.9° | 0.0° |
| O | C7 | C6 | C8 | 93.9° | 180.0° |
| O | C7 | O1 | H10 | 0.0° | 0.1° |
| C1 | C2 | C3 | C11 | 0.4° | 0.3° |
| C1 | C2 | C3 | H3 | 180.0° | 179.9° |
| C1 | C2 | C3 | C4 | 178.6° | 180.0° |
| C11 | C3 | C2 | C4 | 179.0° | 179.6° |
| C11 | C3 | C4 | C5 | 107.4° | 180.0° |
| C11 | C3 | C4 | C10 | 72.7° | 0.0° |
| C3 | C11 | C12 | H9 | 180.0° | 180.0° |
| C11 | C3 | C2 | H3 | 179.6° | 179.8° |
| C2 | C3 | C4 | C5 | 71.6° | 0.4° |
| C2 | C3 | C4 | C10 | 108.3° | 179.6° |
| C3 | C2 | C1 | H2 | 180.0° | 180.0° |
| C2 | C3 | C11 | H8 | 179.6° | 180.0° |
| O1 | C7 | C6 | C5 | 92.6° | 179.9° |
| O1 | C7 | C6 | C8 | 86.6° | 0.0° |
| C7 | C6 | C5 | C8 | 179.1° | 180.0° |
| C7 | C6 | C5 | C4 | 179.1° | 180.0° |
| C7 | C6 | C8 | C9 | 179.1° | 180.0° |
| C7 | C6 | C5 | H4 | 0.9° | 0.1° |
| C7 | C6 | C8 | H5 | 0.9° | 0.0° |
| C6 | C7 | O1 | H10 | 179.5° | 179.9° |
| C6 | C5 | C4 | H4 | 180.0° | 180.0° |
| C6 | C5 | C4 | C3 | 179.8° | 180.0° |
| C6 | C5 | C4 | C10 | 0.0° | 0.0° |
| C5 | C6 | C8 | C9 | 0.1° | 0.0° |
| C5 | C6 | C8 | H5 | 180.0° | 180.0° |
| C5 | C4 | C3 | C10 | 179.8° | 180.0° |
| C4 | C5 | C6 | C8 | 0.0° | 0.0° |
| C5 | C4 | C10 | C9 | 0.0° | 0.0° |
| C5 | C4 | C10 | H7 | 180.0° | 179.8° |
| C3 | C4 | C10 | C9 | 179.8° | 180.0° |
| C3 | C4 | C10 | H7 | 0.2° | 0.2° |
| C4 | C3 | C11 | H8 | 1.4° | 0.3° |
| C4 | C3 | C2 | H3 | 1.4° | 0.1° |
| C3 | C4 | C5 | H4 | 0.2° | 0.0° |
| C6 | C8 | C9 | H5 | 180.0° | 180.0° |
| C6 | C8 | C9 | C10 | 0.1° | 0.0° |
| C8 | C6 | C5 | H4 | 180.0° | 180.0° |
| C6 | C8 | C9 | H6 | 179.9° | 179.8° |
| C4 | C10 | C9 | C8 | 0.1° | 0.0° |
| C4 | C10 | C9 | H7 | 180.0° | 179.8° |
| C10 | C4 | C5 | H4 | 180.0° | 180.0° |
| C4 | C10 | C9 | H6 | 180.0° | 179.8° |
| C8 | C9 | C10 | H6 | 180.0° | 179.8° |
| C8 | C9 | C10 | H7 | 180.0° | 179.8° |
| C10 | C9 | C8 | H5 | 179.9° | 180.0° |
| H2 | C1 | C2 | H3 | 0.1° | 0.1° |
| H7 | C10 | C9 | H6 | 0.0° | 0.0° |
| H8 | C11 | C12 | H9 | 0.0° | 0.2° |
| H5 | C8 | C9 | H6 | 0.0° | 0.2° |
