VBX
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| O1 | C9 | doub | 1.22Å | 1.20Å | |
| C9 | N2 | sing | 1.35Å | 1.39Å | |
| C9 | C8 | sing | 1.47Å | 1.48Å | |
| N2 | C10 | sing | 1.47Å | 1.46Å | |
| C7 | C8 | doub | 1.40Å | 1.38Å | Aromatic |
| C7 | C6 | sing | 1.38Å | 1.38Å | Aromatic |
| C8 | C3 | sing | 1.40Å | 1.40Å | Aromatic |
| C6 | C5 | doub | 1.38Å | 1.39Å | Aromatic |
| C3 | N1 | sing | 1.39Å | 1.37Å | |
| C3 | C4 | doub | 1.39Å | 1.41Å | Aromatic |
| N1 | C2 | sing | 1.46Å | 1.46Å | |
| C5 | C4 | sing | 1.38Å | 1.37Å | Aromatic |
| C2 | C1 | sing | 1.51Å | 1.54Å | |
| O | C1 | doub | 1.21Å | 1.21Å | |
| C1 | N | sing | 1.35Å | 1.38Å | |
| N | C | sing | 1.47Å | 1.44Å | |
| N1 | H1 | sing | 0.97Å | 1.00Å | |
| C7 | H2 | sing | 1.08Å | 1.08Å | |
| N2 | H3 | sing | 0.97Å | 1.00Å | |
| C5 | H4 | sing | 1.08Å | 1.08Å | |
| C6 | H5 | sing | 1.08Å | 1.08Å | |
| C4 | H6 | sing | 1.08Å | 1.08Å | |
| C2 | H7 | sing | 1.09Å | 1.10Å | |
| C2 | H8 | sing | 1.09Å | 1.10Å | |
| C10 | H9 | sing | 1.09Å | 1.10Å | |
| C10 | H10 | sing | 1.09Å | 1.10Å | |
| C10 | H11 | sing | 1.09Å | 1.10Å | |
| N | H12 | sing | 0.97Å | 1.00Å | |
| C | H13 | sing | 1.09Å | 1.10Å | |
| C | H14 | sing | 1.09Å | 1.10Å | |
| C | H15 | sing | 1.09Å | 1.10Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| O1 | C9 | N2 | 120.2° | 120.0° |
| O1 | C9 | C8 | 122.2° | 120.0° |
| N2 | C9 | C8 | 117.6° | 120.0° |
| C9 | N2 | C10 | 122.4° | 120.0° |
| C9 | N2 | H3 | 118.8° | 120.0° |
| C9 | C8 | C7 | 117.1° | 120.2° |
| C9 | C8 | C3 | 123.1° | 120.2° |
| C10 | N2 | H3 | 118.8° | 120.0° |
| N2 | C10 | H9 | 109.5° | 109.4° |
| N2 | C10 | H10 | 109.5° | 109.5° |
| N2 | C10 | H11 | 109.5° | 109.5° |
| C8 | C7 | C6 | 120.8° | 119.9° |
| C7 | C8 | C3 | 119.8° | 119.6° |
| C8 | C7 | H2 | 119.6° | 120.0° |
| C7 | C6 | C5 | 119.8° | 120.4° |
| C6 | C7 | H2 | 119.6° | 120.1° |
| C7 | C6 | H5 | 120.1° | 119.8° |
| C8 | C3 | N1 | 120.5° | 120.2° |
| C8 | C3 | C4 | 118.6° | 119.6° |
| C6 | C5 | C4 | 120.5° | 120.4° |
| C6 | C5 | H4 | 119.8° | 119.8° |
| C5 | C6 | H5 | 120.1° | 119.8° |
| N1 | C3 | C4 | 120.6° | 120.2° |
| C3 | N1 | C2 | 118.8° | 120.0° |
| C3 | N1 | H1 | 107.1° | 119.9° |
| C3 | C4 | C5 | 120.5° | 120.1° |
| C3 | C4 | H6 | 119.7° | 120.0° |
| N1 | C2 | C1 | 106.9° | 109.5° |
| C2 | N1 | H1 | 107.1° | 120.0° |
| N1 | C2 | H7 | 110.1° | 109.5° |
| N1 | C2 | H8 | 110.1° | 109.5° |
| C4 | C5 | H4 | 119.7° | 119.8° |
| C5 | C4 | H6 | 119.8° | 119.9° |
| C2 | C1 | O | 122.8° | 120.0° |
| C2 | C1 | N | 117.3° | 120.0° |
| C1 | C2 | H7 | 110.1° | 109.5° |
| C1 | C2 | H8 | 110.1° | 109.5° |
| O | C1 | N | 119.9° | 120.0° |
| C1 | N | C | 120.9° | 120.0° |
| C1 | N | H12 | 119.5° | 120.0° |
| C | N | H12 | 119.5° | 120.0° |
| N | C | H13 | 109.5° | 109.5° |
| N | C | H14 | 109.5° | 109.5° |
| N | C | H15 | 109.5° | 109.5° |
| H7 | C2 | H8 | 109.5° | 109.4° |
| H9 | C10 | H10 | 109.4° | 109.5° |
| H9 | C10 | H11 | 109.5° | 109.5° |
| H10 | C10 | H11 | 109.5° | 109.5° |
| H13 | C | H14 | 109.4° | 109.5° |
| H13 | C | H15 | 109.5° | 109.4° |
| H14 | C | H15 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| O1 | C9 | N2 | C8 | 179.0° | 180.0° |
| O1 | C9 | N2 | C10 | 178.4° | 0.0° |
| O1 | C9 | C8 | C7 | 62.6° | 174.1° |
| O1 | C9 | C8 | C3 | 118.2° | 5.9° |
| O1 | C9 | N2 | H3 | 1.6° | 180.0° |
| C9 | N2 | C10 | H3 | 180.0° | 179.9° |
| N2 | C9 | C8 | C7 | 116.4° | 5.9° |
| N2 | C9 | C8 | C3 | 62.9° | 174.0° |
| C9 | N2 | C10 | H9 | 180.0° | 60.0° |
| C9 | N2 | C10 | H10 | 60.0° | 180.0° |
| C9 | N2 | C10 | H11 | 60.0° | 60.0° |
| C8 | C9 | N2 | C10 | 0.6° | 180.0° |
| C9 | C8 | C7 | C3 | 179.3° | 179.9° |
| C9 | C8 | C7 | C6 | 179.1° | 180.0° |
| C9 | C8 | C3 | N1 | 4.9° | 0.1° |
| C9 | C8 | C3 | C4 | 179.3° | 180.0° |
| C9 | C8 | C7 | H2 | 0.9° | 0.3° |
| C8 | C9 | N2 | H3 | 179.4° | 0.1° |
| N2 | C10 | H9 | H10 | 120.0° | 120.0° |
| N2 | C10 | H9 | H11 | 120.0° | 119.9° |
| N2 | C10 | H10 | H11 | 120.0° | 120.0° |
| C8 | C7 | C6 | H2 | 180.0° | 179.7° |
| C8 | C7 | C6 | C5 | 0.3° | 0.0° |
| C7 | C8 | C3 | N1 | 174.3° | 180.0° |
| C7 | C8 | C3 | C4 | 0.1° | 0.1° |
| C8 | C7 | C6 | H5 | 179.7° | 180.0° |
| C6 | C7 | C8 | C3 | 0.1° | 0.0° |
| C7 | C6 | C5 | H5 | 180.0° | 180.0° |
| C7 | C6 | C5 | C4 | 0.2° | 0.0° |
| C7 | C6 | C5 | H4 | 179.8° | 180.0° |
| C8 | C3 | N1 | C4 | 174.3° | 179.9° |
| C8 | C3 | N1 | C2 | 169.5° | 174.4° |
| C8 | C3 | C4 | C5 | 0.2° | 0.1° |
| C8 | C3 | N1 | H1 | 69.2° | 5.9° |
| C3 | C8 | C7 | H2 | 179.9° | 179.7° |
| C8 | C3 | C4 | H6 | 179.8° | 180.0° |
| C6 | C5 | C4 | C3 | 0.1° | 0.1° |
| C6 | C5 | C4 | H4 | 180.0° | 179.9° |
| C5 | C6 | C7 | H2 | 179.7° | 179.7° |
| C6 | C5 | C4 | H6 | 179.9° | 180.0° |
| C3 | N1 | C2 | H1 | 121.3° | 179.7° |
| N1 | C3 | C4 | C5 | 174.2° | 180.0° |
| C3 | N1 | C2 | C1 | 107.8° | 179.7° |
| N1 | C3 | C4 | H6 | 5.8° | 0.0° |
| C3 | N1 | C2 | H7 | 11.8° | 60.2° |
| C3 | N1 | C2 | H8 | 132.6° | 59.7° |
| C4 | C3 | N1 | C2 | 4.8° | 5.6° |
| C3 | C4 | C5 | H6 | 180.0° | 180.0° |
| C4 | C3 | N1 | H1 | 116.5° | 174.1° |
| C3 | C4 | C5 | H4 | 179.9° | 180.0° |
| N1 | C2 | C1 | H7 | 119.6° | 120.0° |
| N1 | C2 | C1 | H8 | 119.6° | 120.0° |
| N1 | C2 | C1 | O | 5.3° | 0.0° |
| N1 | C2 | C1 | N | 174.9° | 180.0° |
| N1 | C2 | H7 | H8 | 121.2° | 120.0° |
| C4 | C5 | C6 | H5 | 179.8° | 180.0° |
| C2 | C1 | O | N | 179.9° | 180.0° |
| C2 | C1 | N | C | 0.1° | 180.0° |
| C1 | C2 | N1 | H1 | 130.8° | 0.0° |
| C1 | C2 | H7 | H8 | 121.2° | 120.0° |
| C2 | C1 | N | H12 | 179.9° | 0.0° |
| O | C1 | N | C | 180.0° | 0.0° |
| O | C1 | C2 | H7 | 114.3° | 120.0° |
| O | C1 | C2 | H8 | 124.9° | 120.1° |
| O | C1 | N | H12 | 0.0° | 179.9° |
| C1 | N | C | H12 | 180.0° | 179.9° |
| N | C1 | C2 | H7 | 65.6° | 60.0° |
| N | C1 | C2 | H8 | 55.3° | 60.0° |
| C1 | N | C | H13 | 180.0° | 60.0° |
| C1 | N | C | H14 | 60.0° | 180.0° |
| C1 | N | C | H15 | 60.0° | 60.0° |
| N | C | H13 | H14 | 120.0° | 120.1° |
| N | C | H13 | H15 | 120.0° | 120.0° |
| N | C | H14 | H15 | 120.0° | 120.0° |
| H1 | N1 | C2 | H7 | 109.6° | 120.0° |
| H1 | N1 | C2 | H8 | 11.3° | 120.0° |
| H2 | C7 | C6 | H5 | 0.3° | 0.3° |
| H3 | N2 | C10 | H9 | 0.0° | 119.9° |
| H3 | N2 | C10 | H10 | 120.0° | 0.0° |
| H3 | N2 | C10 | H11 | 120.0° | 120.1° |
| H4 | C5 | C6 | H5 | 0.2° | 0.0° |
| H4 | C5 | C4 | H6 | 0.1° | 0.0° |
| H9 | C10 | H10 | H11 | 120.0° | 120.0° |
| H12 | N | C | H13 | 0.0° | 120.0° |
| H12 | N | C | H14 | 120.0° | 0.1° |
| H12 | N | C | H15 | 120.0° | 120.1° |
| H13 | C | H14 | H15 | 120.0° | 119.9° |
