VSY
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C7 | N4 | doub | 1.30Å | 1.32Å | Aromatic |
| C7 | C6 | sing | 1.46Å | 1.42Å | Aromatic |
| N4 | N3 | sing | 1.40Å | 1.38Å | Aromatic |
| C6 | C8 | doub | 1.40Å | 1.41Å | Aromatic |
| C6 | C5 | sing | 1.41Å | 1.41Å | Aromatic |
| C8 | N5 | sing | 1.31Å | 1.35Å | Aromatic |
| N3 | C5 | sing | 1.37Å | 1.38Å | Aromatic |
| N3 | C4 | sing | 1.39Å | 1.42Å | |
| C3 | C4 | doub | 1.39Å | 1.38Å | Aromatic |
| C3 | C2 | sing | 1.38Å | 1.38Å | Aromatic |
| C5 | C16 | doub | 1.39Å | 1.39Å | Aromatic |
| C4 | N6 | sing | 1.33Å | 1.33Å | Aromatic |
| C2 | N2 | doub | 1.32Å | 1.34Å | Aromatic |
| N5 | C9 | doub | 1.33Å | 1.35Å | Aromatic |
| C16 | C9 | sing | 1.39Å | 1.39Å | Aromatic |
| N6 | C1 | doub | 1.32Å | 1.35Å | Aromatic |
| N2 | C1 | sing | 1.32Å | 1.36Å | Aromatic |
| C9 | C10 | sing | 1.43Å | 1.43Å | |
| C1 | N1 | sing | 1.38Å | 1.33Å | |
| C10 | C11 | trip | 1.17Å | 1.20Å | |
| C11 | C12 | sing | 1.47Å | 1.47Å | |
| C13 | C12 | sing | 1.53Å | 1.50Å | |
| C12 | O1 | sing | 1.43Å | 1.42Å | |
| C12 | C14 | sing | 1.53Å | 1.55Å | |
| C14 | C15 | sing | 1.53Å | 1.51Å | |
| N1 | H1 | sing | 0.97Å | 1.00Å | |
| N1 | H2 | sing | 0.97Å | 1.00Å | |
| C7 | H3 | sing | 1.08Å | 1.08Å | |
| C8 | H4 | sing | 1.08Å | 1.08Å | |
| C13 | H5 | sing | 1.09Å | 1.10Å | |
| C13 | H6 | sing | 1.09Å | 1.10Å | |
| C13 | H7 | sing | 1.09Å | 1.10Å | |
| C15 | H8 | sing | 1.09Å | 1.10Å | |
| C15 | H9 | sing | 1.09Å | 1.10Å | |
| C15 | H10 | sing | 1.09Å | 1.10Å | |
| C14 | H11 | sing | 1.09Å | 1.10Å | |
| C14 | H12 | sing | 1.09Å | 1.10Å | |
| C16 | H13 | sing | 1.08Å | 1.08Å | |
| C2 | H14 | sing | 1.08Å | 1.08Å | |
| C3 | H15 | sing | 1.08Å | 1.08Å | |
| O1 | H16 | sing | 0.97Å | 0.95Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| N4 | C7 | C6 | 111.0° | 107.9° |
| C7 | N4 | N3 | 107.4° | 110.1° |
| N4 | C7 | H3 | 124.5° | 126.0° |
| C7 | C6 | C8 | 137.0° | 134.7° |
| C7 | C6 | C5 | 104.7° | 106.2° |
| C6 | C7 | H3 | 124.5° | 126.0° |
| N4 | N3 | C5 | 109.5° | 109.0° |
| N4 | N3 | C4 | 121.0° | 125.5° |
| C8 | C6 | C5 | 118.3° | 119.1° |
| C6 | C8 | N5 | 119.9° | 120.4° |
| C6 | C8 | H4 | 120.0° | 119.8° |
| C6 | C5 | N3 | 107.4° | 106.8° |
| C6 | C5 | C16 | 120.3° | 118.4° |
| C8 | N5 | C9 | 121.4° | 122.2° |
| N5 | C8 | H4 | 120.1° | 119.8° |
| C5 | N3 | C4 | 129.5° | 125.5° |
| N3 | C5 | C16 | 132.3° | 134.9° |
| N3 | C4 | C3 | 121.5° | 120.5° |
| N3 | C4 | N6 | 116.5° | 120.5° |
| C4 | C3 | C2 | 117.2° | 118.5° |
| C3 | C4 | N6 | 122.0° | 119.0° |
| C4 | C3 | H15 | 121.4° | 120.8° |
| C3 | C2 | N2 | 122.5° | 119.2° |
| C3 | C2 | H14 | 118.8° | 120.4° |
| C2 | C3 | H15 | 121.4° | 120.7° |
| C5 | C16 | C9 | 118.5° | 118.7° |
| C5 | C16 | H13 | 120.8° | 120.6° |
| C4 | N6 | C1 | 117.5° | 120.6° |
| C2 | N2 | C1 | 116.6° | 121.0° |
| N2 | C2 | H14 | 118.8° | 120.4° |
| N5 | C9 | C16 | 121.5° | 121.2° |
| N5 | C9 | C10 | 117.7° | 119.4° |
| C16 | C9 | C10 | 120.8° | 119.4° |
| C9 | C16 | H13 | 120.7° | 120.7° |
| N6 | C1 | N2 | 124.2° | 121.6° |
| N6 | C1 | N1 | 117.7° | 119.2° |
| N2 | C1 | N1 | 118.0° | 119.2° |
| C9 | C10 | C11 | 172.5° | 179.9° |
| C1 | N1 | H1 | 109.5° | 120.0° |
| C1 | N1 | H2 | 109.5° | 120.0° |
| C10 | C11 | C12 | 172.7° | 180.0° |
| C11 | C12 | C13 | 110.6° | 109.5° |
| C11 | C12 | O1 | 108.4° | 109.5° |
| C11 | C12 | C14 | 109.5° | 109.5° |
| C13 | C12 | O1 | 107.5° | 109.5° |
| C13 | C12 | C14 | 110.2° | 109.5° |
| C12 | C13 | H5 | 109.5° | 109.5° |
| C12 | C13 | H6 | 109.4° | 109.4° |
| C12 | C13 | H7 | 109.5° | 109.5° |
| O1 | C12 | C14 | 110.6° | 109.5° |
| C12 | O1 | H16 | 109.5° | 114.0° |
| C12 | C14 | C15 | 113.2° | 109.4° |
| C12 | C14 | H11 | 108.5° | 109.5° |
| C12 | C14 | H12 | 108.5° | 109.5° |
| C14 | C15 | H8 | 109.5° | 109.5° |
| C14 | C15 | H9 | 109.5° | 109.5° |
| C14 | C15 | H10 | 109.5° | 109.5° |
| C15 | C14 | H11 | 108.5° | 109.5° |
| C15 | C14 | H12 | 108.6° | 109.5° |
| H1 | N1 | H2 | 109.4° | 120.0° |
| H5 | C13 | H6 | 109.5° | 109.5° |
| H5 | C13 | H7 | 109.5° | 109.5° |
| H6 | C13 | H7 | 109.5° | 109.5° |
| H8 | C15 | H9 | 109.5° | 109.4° |
| H8 | C15 | H10 | 109.4° | 109.4° |
| H9 | C15 | H10 | 109.5° | 109.5° |
| H11 | C14 | H12 | 109.4° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| N4 | C7 | C6 | H3 | 180.0° | 179.6° |
| N4 | C7 | C6 | C8 | 179.9° | 179.8° |
| N4 | C7 | C6 | C5 | 0.6° | 0.2° |
| C7 | N4 | N3 | C5 | 0.2° | 0.4° |
| C7 | N4 | N3 | C4 | 179.7° | 179.9° |
| C6 | C7 | N4 | N3 | 0.5° | 0.4° |
| C7 | C6 | C8 | C5 | 179.2° | 180.0° |
| C7 | C6 | C8 | N5 | 179.6° | 180.0° |
| C7 | C6 | C5 | N3 | 0.5° | 0.0° |
| C7 | C6 | C5 | C16 | 179.8° | 180.0° |
| C7 | C6 | C8 | H4 | 0.4° | 0.1° |
| N4 | N3 | C5 | C6 | 0.2° | 0.2° |
| N4 | N3 | C5 | C4 | 179.5° | 179.7° |
| N4 | N3 | C4 | C3 | 2.9° | 25.1° |
| N4 | N3 | C5 | C16 | 179.9° | 179.8° |
| N4 | N3 | C4 | N6 | 176.2° | 154.7° |
| N3 | N4 | C7 | H3 | 179.5° | 180.0° |
| C6 | C8 | N5 | H4 | 180.0° | 179.9° |
| C8 | C6 | C5 | N3 | 179.9° | 180.0° |
| C8 | C6 | C5 | C16 | 0.3° | 0.0° |
| C6 | C8 | N5 | C9 | 0.4° | 0.0° |
| C8 | C6 | C7 | H3 | 0.1° | 0.2° |
| C5 | C6 | C8 | N5 | 0.3° | 0.0° |
| C6 | C5 | N3 | C16 | 179.7° | 180.0° |
| C6 | C5 | N3 | C4 | 179.3° | 180.0° |
| C6 | C5 | C16 | C9 | 0.4° | 0.0° |
| C5 | C6 | C7 | H3 | 179.4° | 179.9° |
| C5 | C6 | C8 | H4 | 179.7° | 180.0° |
| C6 | C5 | C16 | H13 | 179.6° | 180.0° |
| C8 | N5 | C9 | C16 | 1.2° | 0.1° |
| C8 | N5 | C9 | C10 | 179.8° | 179.9° |
| C5 | N3 | C4 | C3 | 177.7° | 155.2° |
| C5 | N3 | C4 | N6 | 3.2° | 25.0° |
| N3 | C5 | C16 | C9 | 179.3° | 180.0° |
| N3 | C5 | C16 | H13 | 0.7° | 0.0° |
| N3 | C4 | C3 | N6 | 179.0° | 179.8° |
| N3 | C4 | C3 | C2 | 179.7° | 179.9° |
| C4 | N3 | C5 | C16 | 0.5° | 0.0° |
| N3 | C4 | N6 | C1 | 179.7° | 180.0° |
| N3 | C4 | C3 | H15 | 0.3° | 0.0° |
| C4 | C3 | C2 | H15 | 180.0° | 180.0° |
| C4 | C3 | C2 | N2 | 0.3° | 0.0° |
| C3 | C4 | N6 | C1 | 0.6° | 0.2° |
| C4 | C3 | C2 | H14 | 179.7° | 179.7° |
| C2 | C3 | C4 | N6 | 0.6° | 0.3° |
| C3 | C2 | N2 | H14 | 180.0° | 179.7° |
| C3 | C2 | N2 | C1 | 0.1° | 0.3° |
| C5 | C16 | C9 | N5 | 1.2° | 0.1° |
| C5 | C16 | C9 | H13 | 180.0° | 180.0° |
| C5 | C16 | C9 | C10 | 179.8° | 179.9° |
| C4 | N6 | C1 | N2 | 0.3° | 0.1° |
| C4 | N6 | C1 | N1 | 179.7° | 180.0° |
| N6 | C4 | C3 | H15 | 179.4° | 179.8° |
| C2 | N2 | C1 | N6 | 0.1° | 0.3° |
| C2 | N2 | C1 | N1 | 180.0° | 179.7° |
| N2 | C2 | C3 | H15 | 179.7° | 180.0° |
| N5 | C9 | C16 | C10 | 178.6° | 179.9° |
| N5 | C9 | C10 | C11 | 93.6° | 47.2° |
| C9 | N5 | C8 | H4 | 179.6° | 179.9° |
| N5 | C9 | C16 | H13 | 178.8° | 179.9° |
| C16 | C9 | C10 | C11 | 85.0° | 133.0° |
| N6 | C1 | N2 | N1 | 180.0° | 180.0° |
| N6 | C1 | N1 | H1 | 0.0° | 179.9° |
| N6 | C1 | N1 | H2 | 120.0° | 0.3° |
| N2 | C1 | N1 | H1 | 180.0° | 0.0° |
| N2 | C1 | N1 | H2 | 60.0° | 179.7° |
| C1 | N2 | C2 | H14 | 179.9° | 180.0° |
| C9 | C10 | C11 | C12 | 162.5° | 168.3° |
| C10 | C9 | C16 | H13 | 0.3° | 0.1° |
| C1 | N1 | H1 | H2 | 120.0° | 179.7° |
| C10 | C11 | C12 | C13 | 4.1° | 144.6° |
| C10 | C11 | C12 | O1 | 121.7° | 24.6° |
| C10 | C11 | C12 | C14 | 117.5° | 95.4° |
| C11 | C12 | C13 | O1 | 118.1° | 120.0° |
| C11 | C12 | C13 | C14 | 121.2° | 120.0° |
| C11 | C12 | O1 | C14 | 120.0° | 120.0° |
| C11 | C12 | C14 | C15 | 10.9° | 180.0° |
| C11 | C12 | C13 | H5 | 180.0° | 60.0° |
| C11 | C12 | C13 | H6 | 60.0° | 180.0° |
| C11 | C12 | C13 | H7 | 60.0° | 60.0° |
| C11 | C12 | C14 | H11 | 109.7° | 60.0° |
| C11 | C12 | C14 | H12 | 131.4° | 60.0° |
| C11 | C12 | O1 | H16 | 180.0° | 60.0° |
| C13 | C12 | O1 | C14 | 120.4° | 120.0° |
| C13 | C12 | C14 | C15 | 132.7° | 60.0° |
| C12 | C13 | H5 | H6 | 120.0° | 120.0° |
| C12 | C13 | H5 | H7 | 120.0° | 120.0° |
| C12 | C13 | H6 | H7 | 120.0° | 120.0° |
| C13 | C12 | C14 | H11 | 12.2° | 60.0° |
| C13 | C12 | C14 | H12 | 106.7° | 180.0° |
| C13 | C12 | O1 | H16 | 60.5° | 180.0° |
| O1 | C12 | C14 | C15 | 108.5° | 60.0° |
| O1 | C12 | C13 | H5 | 61.9° | 60.0° |
| O1 | C12 | C13 | H6 | 178.1° | 60.0° |
| O1 | C12 | C13 | H7 | 58.1° | 180.0° |
| O1 | C12 | C14 | H11 | 130.9° | 180.0° |
| O1 | C12 | C14 | H12 | 12.1° | 60.0° |
| C12 | C14 | C15 | H11 | 120.6° | 120.0° |
| C12 | C14 | C15 | H12 | 120.6° | 120.0° |
| C14 | C12 | C13 | H5 | 58.8° | 180.0° |
| C14 | C12 | C13 | H6 | 61.2° | 60.0° |
| C14 | C12 | C13 | H7 | 178.8° | 60.0° |
| C12 | C14 | C15 | H8 | 180.0° | 180.0° |
| C12 | C14 | C15 | H9 | 60.0° | 60.0° |
| C12 | C14 | C15 | H10 | 60.0° | 60.0° |
| C12 | C14 | H11 | H12 | 118.3° | 120.0° |
| C14 | C12 | O1 | H16 | 59.9° | 60.0° |
| C14 | C15 | H8 | H9 | 120.0° | 120.0° |
| C14 | C15 | H8 | H10 | 120.0° | 120.0° |
| C14 | C15 | H9 | H10 | 120.0° | 120.1° |
| C15 | C14 | H11 | H12 | 118.3° | 120.0° |
| H5 | C13 | H6 | H7 | 120.0° | 120.0° |
| H8 | C15 | H9 | H10 | 120.0° | 119.9° |
| H8 | C15 | C14 | H11 | 59.4° | 60.0° |
| H8 | C15 | C14 | H12 | 59.4° | 60.0° |
| H9 | C15 | C14 | H11 | 179.5° | 60.0° |
| H9 | C15 | C14 | H12 | 60.6° | 180.0° |
| H10 | C15 | C14 | H11 | 60.6° | 180.0° |
| H10 | C15 | C14 | H12 | 179.4° | 60.0° |
| H14 | C2 | C3 | H15 | 0.3° | 0.3° |
