VJI
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C | C1 | doub | 1.38Å | 1.38Å | Aromatic |
| C | C5 | sing | 1.38Å | 1.38Å | Aromatic |
| C1 | C2 | sing | 1.39Å | 1.38Å | Aromatic |
| C6 | N1 | sing | 1.47Å | 1.54Å | |
| C6 | C5 | sing | 1.51Å | 1.49Å | |
| C6 | C7 | sing | 1.53Å | 1.56Å | |
| C5 | C4 | doub | 1.38Å | 1.38Å | Aromatic |
| C7 | N | sing | 1.47Å | 1.45Å | |
| C2 | O1 | sing | 1.36Å | 1.34Å | |
| C2 | C3 | doub | 1.39Å | 1.35Å | Aromatic |
| O1 | C9 | sing | 1.43Å | 1.42Å | |
| C4 | C3 | sing | 1.39Å | 1.37Å | Aromatic |
| C3 | O | sing | 1.36Å | 1.32Å | |
| C9 | C8 | sing | 1.53Å | 1.53Å | |
| O | C8 | sing | 1.43Å | 1.42Å | |
| N1 | H1 | sing | 1.01Å | 1.00Å | |
| N1 | H2 | sing | 1.01Å | 1.00Å | |
| C7 | H4 | sing | 1.09Å | 1.10Å | |
| C7 | H5 | sing | 1.09Å | 1.10Å | |
| C8 | H6 | sing | 1.09Å | 1.10Å | |
| C8 | H7 | sing | 1.09Å | 1.10Å | |
| C9 | H8 | sing | 1.09Å | 1.10Å | |
| C9 | H9 | sing | 1.09Å | 1.10Å | |
| C1 | H10 | sing | 1.08Å | 1.08Å | |
| C6 | H11 | sing | 1.09Å | 1.10Å | |
| C4 | H12 | sing | 1.08Å | 1.08Å | |
| N | H13 | sing | 1.01Å | 1.00Å | |
| N | H14 | sing | 1.01Å | 1.00Å | |
| C | H16 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C1 | C | C5 | 119.9° | 120.1° |
| C | C1 | C2 | 119.2° | 120.0° |
| C | C1 | H10 | 120.4° | 119.9° |
| C1 | C | H16 | 120.1° | 119.9° |
| C | C5 | C6 | 119.0° | 120.0° |
| C | C5 | C4 | 120.4° | 120.1° |
| C5 | C | H16 | 120.0° | 120.0° |
| C1 | C2 | O1 | 119.0° | 119.4° |
| C1 | C2 | C3 | 120.4° | 119.9° |
| C2 | C1 | H10 | 120.4° | 120.0° |
| N1 | C6 | C5 | 107.0° | 109.5° |
| N1 | C6 | C7 | 113.4° | 109.5° |
| C6 | N1 | H1 | 109.5° | 111.0° |
| C6 | N1 | H2 | 109.4° | 111.0° |
| N1 | C6 | H11 | 107.5° | 109.4° |
| C5 | C6 | C7 | 113.5° | 109.5° |
| C6 | C5 | C4 | 120.5° | 119.9° |
| C5 | C6 | H11 | 108.1° | 109.5° |
| C6 | C7 | N | 111.4° | 109.5° |
| C6 | C7 | H4 | 109.0° | 109.5° |
| C6 | C7 | H5 | 109.0° | 109.5° |
| C7 | C6 | H11 | 107.1° | 109.5° |
| C5 | C4 | C3 | 118.8° | 120.1° |
| C5 | C4 | H12 | 120.6° | 120.0° |
| N | C7 | H4 | 109.0° | 109.5° |
| N | C7 | H5 | 109.0° | 109.4° |
| C7 | N | H13 | 109.5° | 111.0° |
| C7 | N | H14 | 109.5° | 111.0° |
| O1 | C2 | C3 | 120.5° | 120.8° |
| C2 | O1 | C9 | 117.5° | 116.7° |
| C2 | C3 | C4 | 121.2° | 119.8° |
| C2 | C3 | O | 119.9° | 120.8° |
| O1 | C9 | C8 | 112.7° | 108.2° |
| O1 | C9 | H8 | 108.7° | 109.7° |
| O1 | C9 | H9 | 108.7° | 109.7° |
| C4 | C3 | O | 118.9° | 119.4° |
| C3 | C4 | H12 | 120.6° | 119.9° |
| C3 | O | C8 | 111.2° | 116.6° |
| C9 | C8 | O | 110.5° | 108.3° |
| C9 | C8 | H6 | 109.2° | 109.7° |
| C9 | C8 | H7 | 109.2° | 109.7° |
| C8 | C9 | H8 | 108.7° | 109.7° |
| C8 | C9 | H9 | 108.7° | 109.7° |
| O | C8 | H6 | 109.2° | 109.7° |
| O | C8 | H7 | 109.2° | 109.7° |
| H1 | N1 | H2 | 109.5° | 111.0° |
| H4 | C7 | H5 | 109.5° | 109.4° |
| H6 | C8 | H7 | 109.5° | 109.7° |
| H8 | C9 | H9 | 109.5° | 109.7° |
| H13 | N | H14 | 109.5° | 111.0° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C1 | C | C5 | H16 | 180.0° | 180.0° |
| C | C1 | C2 | H10 | 180.0° | 180.0° |
| C1 | C | C5 | C6 | 176.5° | 179.9° |
| C1 | C | C5 | C4 | 1.1° | 0.1° |
| C | C1 | C2 | O1 | 174.1° | 179.8° |
| C | C1 | C2 | C3 | 2.4° | 0.1° |
| C5 | C | C1 | C2 | 0.7° | 0.0° |
| C | C5 | C6 | N1 | 123.3° | 40.1° |
| C | C5 | C6 | C4 | 177.6° | 180.0° |
| C | C5 | C6 | C7 | 110.8° | 80.0° |
| C | C5 | C4 | C3 | 1.4° | 0.0° |
| C5 | C | C1 | H10 | 179.3° | 179.9° |
| C | C5 | C6 | H11 | 7.9° | 160.0° |
| C | C5 | C4 | H12 | 178.6° | 180.0° |
| C1 | C2 | O1 | C3 | 176.5° | 179.9° |
| C1 | C2 | O1 | C9 | 154.3° | 163.0° |
| C1 | C2 | C3 | C4 | 2.2° | 0.1° |
| C1 | C2 | C3 | O | 177.0° | 179.8° |
| C2 | C1 | C | H16 | 179.3° | 179.9° |
| N1 | C6 | C5 | C7 | 125.9° | 120.0° |
| N1 | C6 | C5 | H11 | 115.5° | 120.0° |
| N1 | C6 | C7 | H11 | 118.4° | 119.9° |
| N1 | C6 | C5 | C4 | 54.3° | 139.9° |
| N1 | C6 | C7 | N | 4.2° | 55.0° |
| C6 | N1 | H1 | H2 | 120.0° | 124.0° |
| N1 | C6 | C7 | H4 | 116.1° | 65.1° |
| N1 | C6 | C7 | H5 | 124.5° | 175.0° |
| C5 | C6 | C7 | H11 | 119.2° | 120.0° |
| C5 | C6 | C7 | N | 126.7° | 175.0° |
| C6 | C5 | C4 | C3 | 176.2° | 180.0° |
| C5 | C6 | N1 | H1 | 180.0° | 63.9° |
| C5 | C6 | N1 | H2 | 60.0° | 60.0° |
| C5 | C6 | C7 | H4 | 6.3° | 54.9° |
| C5 | C6 | C7 | H5 | 113.1° | 65.0° |
| C6 | C5 | C4 | H12 | 3.8° | 0.0° |
| C6 | C5 | C | H16 | 3.5° | 0.1° |
| C7 | C6 | C5 | C4 | 71.6° | 100.0° |
| C6 | C7 | N | H4 | 120.3° | 120.1° |
| C6 | C7 | N | H5 | 120.3° | 120.0° |
| C7 | C6 | N1 | H1 | 54.1° | 176.0° |
| C7 | C6 | N1 | H2 | 174.1° | 60.0° |
| C6 | C7 | H4 | H5 | 119.1° | 120.0° |
| C6 | C7 | N | H13 | 180.0° | 56.1° |
| C6 | C7 | N | H14 | 60.0° | 180.0° |
| C5 | C4 | C3 | C2 | 0.3° | 0.1° |
| C5 | C4 | C3 | H12 | 180.0° | 180.0° |
| C5 | C4 | C3 | O | 178.9° | 179.8° |
| C4 | C5 | C6 | H11 | 169.7° | 20.0° |
| C4 | C5 | C | H16 | 178.8° | 179.9° |
| N | C7 | H4 | H5 | 119.1° | 119.9° |
| N | C7 | C6 | H11 | 114.2° | 64.9° |
| C7 | N | H13 | H14 | 120.0° | 123.9° |
| O1 | C2 | C3 | C4 | 174.3° | 179.8° |
| O1 | C2 | C3 | O | 6.6° | 0.3° |
| C2 | O1 | C9 | C8 | 6.1° | 46.1° |
| C2 | O1 | C9 | H8 | 126.5° | 73.5° |
| C2 | O1 | C9 | H9 | 114.4° | 165.8° |
| O1 | C2 | C1 | H10 | 5.9° | 0.2° |
| C3 | C2 | O1 | C9 | 29.2° | 17.2° |
| C2 | C3 | C4 | O | 179.2° | 179.9° |
| C2 | C3 | O | C8 | 38.3° | 17.3° |
| C3 | C2 | C1 | H10 | 177.6° | 179.9° |
| C2 | C3 | C4 | H12 | 179.7° | 179.9° |
| O1 | C9 | C8 | H8 | 120.5° | 119.7° |
| O1 | C9 | C8 | H9 | 120.5° | 119.7° |
| O1 | C9 | C8 | O | 35.8° | 59.8° |
| O1 | C9 | C8 | H6 | 155.9° | 60.0° |
| O1 | C9 | C8 | H7 | 84.4° | 179.5° |
| O1 | C9 | H8 | H9 | 118.5° | 120.6° |
| C4 | C3 | O | C8 | 140.8° | 162.8° |
| C3 | O | C8 | C9 | 57.9° | 46.3° |
| C3 | O | C8 | H6 | 178.1° | 73.5° |
| C3 | O | C8 | H7 | 62.3° | 166.0° |
| O | C3 | C4 | H12 | 1.1° | 0.2° |
| C9 | C8 | O | H6 | 120.2° | 119.7° |
| C9 | C8 | O | H7 | 120.2° | 119.7° |
| C9 | C8 | H6 | H7 | 119.5° | 120.6° |
| C8 | C9 | H8 | H9 | 118.5° | 120.6° |
| O | C8 | H6 | H7 | 119.5° | 120.6° |
| O | C8 | C9 | H8 | 84.7° | 59.9° |
| O | C8 | C9 | H9 | 156.3° | 179.5° |
| H1 | N1 | C6 | H11 | 64.1° | 56.1° |
| H2 | N1 | C6 | H11 | 55.9° | 179.9° |
| H4 | C7 | C6 | H11 | 125.5° | 175.0° |
| H4 | C7 | N | H13 | 59.7° | 64.0° |
| H4 | C7 | N | H14 | 179.7° | 59.9° |
| H5 | C7 | C6 | H11 | 6.1° | 55.0° |
| H5 | C7 | N | H13 | 59.7° | 176.1° |
| H5 | C7 | N | H14 | 60.3° | 60.0° |
| H6 | C8 | C9 | H8 | 35.5° | 179.7° |
| H6 | C8 | C9 | H9 | 83.6° | 59.8° |
| H7 | C8 | C9 | H8 | 155.1° | 59.8° |
| H7 | C8 | C9 | H9 | 36.1° | 60.7° |
| H10 | C1 | C | H16 | 0.7° | 0.1° |
