VEV
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C8 | N2 | doub | 1.32Å | 1.34Å | Aromatic |
| C8 | C9 | sing | 1.38Å | 1.38Å | Aromatic |
| N2 | C7 | sing | 1.32Å | 1.34Å | Aromatic |
| C9 | C10 | doub | 1.39Å | 1.38Å | Aromatic |
| C7 | C6 | doub | 1.38Å | 1.39Å | Aromatic |
| C10 | C6 | sing | 1.39Å | 1.39Å | Aromatic |
| C6 | C3 | sing | 1.51Å | 1.52Å | |
| C | C1 | sing | 1.53Å | 1.51Å | |
| O1 | C4 | doub | 1.21Å | 1.23Å | |
| O | C2 | doub | 1.21Å | 1.22Å | |
| C3 | N | sing | 1.47Å | 1.49Å | |
| C3 | C4 | sing | 1.51Å | 1.54Å | |
| C2 | C1 | sing | 1.51Å | 1.50Å | |
| C2 | N | sing | 1.35Å | 1.37Å | |
| C12 | C13 | doub | 1.38Å | 1.38Å | Aromatic |
| C12 | C11 | sing | 1.39Å | 1.39Å | Aromatic |
| N | C11 | sing | 1.40Å | 1.43Å | |
| C4 | N1 | sing | 1.35Å | 1.33Å | |
| C13 | C14 | sing | 1.38Å | 1.39Å | Aromatic |
| C11 | C16 | doub | 1.39Å | 1.39Å | Aromatic |
| N1 | C5 | sing | 1.46Å | 1.45Å | |
| C19 | C17 | sing | 1.53Å | 1.53Å | |
| C14 | C15 | doub | 1.38Å | 1.39Å | Aromatic |
| C14 | C17 | sing | 1.51Å | 1.54Å | |
| C16 | C15 | sing | 1.38Å | 1.38Å | Aromatic |
| C17 | C18 | sing | 1.53Å | 1.53Å | |
| C17 | C20 | sing | 1.53Å | 1.54Å | |
| N1 | H1 | sing | 0.97Å | 1.00Å | |
| C5 | H2 | sing | 1.09Å | 1.10Å | |
| C5 | H3 | sing | 1.09Å | 1.10Å | |
| C5 | H4 | sing | 1.09Å | 1.10Å | |
| C7 | H5 | sing | 1.08Å | 1.08Å | |
| C8 | H6 | sing | 1.08Å | 1.08Å | |
| C10 | H7 | sing | 1.08Å | 1.08Å | |
| C13 | H8 | sing | 1.08Å | 1.08Å | |
| C15 | H9 | sing | 1.08Å | 1.08Å | |
| C20 | H10 | sing | 1.09Å | 1.10Å | |
| C20 | H11 | sing | 1.09Å | 1.10Å | |
| C20 | H12 | sing | 1.09Å | 1.10Å | |
| C3 | H13 | sing | 1.09Å | 1.10Å | |
| C9 | H14 | sing | 1.08Å | 1.08Å | |
| C1 | H15 | sing | 1.09Å | 1.10Å | |
| C1 | H16 | sing | 1.09Å | 1.10Å | |
| C | H17 | sing | 1.09Å | 1.10Å | |
| C | H18 | sing | 1.09Å | 1.10Å | |
| C | H19 | sing | 1.09Å | 1.10Å | |
| C16 | H20 | sing | 1.08Å | 1.08Å | |
| C19 | H21 | sing | 1.09Å | 1.10Å | |
| C19 | H22 | sing | 1.09Å | 1.10Å | |
| C19 | H23 | sing | 1.09Å | 1.10Å | |
| C18 | H24 | sing | 1.09Å | 1.10Å | |
| C18 | H25 | sing | 1.09Å | 1.10Å | |
| C18 | H26 | sing | 1.09Å | 1.10Å | |
| C12 | H27 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| N2 | C8 | C9 | 123.3° | 120.8° |
| C8 | N2 | C7 | 117.2° | 121.7° |
| N2 | C8 | H6 | 118.3° | 119.6° |
| C8 | C9 | C10 | 118.2° | 119.1° |
| C9 | C8 | H6 | 118.3° | 119.6° |
| C8 | C9 | H14 | 120.9° | 120.4° |
| N2 | C7 | C6 | 124.3° | 120.8° |
| N2 | C7 | H5 | 117.9° | 119.6° |
| C9 | C10 | C6 | 120.2° | 118.4° |
| C9 | C10 | H7 | 119.9° | 120.8° |
| C10 | C9 | H14 | 120.9° | 120.4° |
| C7 | C6 | C10 | 116.8° | 119.1° |
| C7 | C6 | C3 | 121.9° | 120.4° |
| C6 | C7 | H5 | 117.8° | 119.6° |
| C10 | C6 | C3 | 120.5° | 120.5° |
| C6 | C10 | H7 | 119.9° | 120.7° |
| C6 | C3 | N | 119.1° | 109.5° |
| C6 | C3 | C4 | 111.9° | 109.5° |
| C6 | C3 | H13 | 104.1° | 109.5° |
| C | C1 | C2 | 110.8° | 109.5° |
| C | C1 | H15 | 109.1° | 109.4° |
| C | C1 | H16 | 109.1° | 109.5° |
| C1 | C | H17 | 109.5° | 109.5° |
| C1 | C | H18 | 109.4° | 109.5° |
| C1 | C | H19 | 109.5° | 109.5° |
| O1 | C4 | C3 | 121.5° | 120.0° |
| O1 | C4 | N1 | 123.9° | 120.0° |
| O | C2 | C1 | 119.9° | 120.0° |
| O | C2 | N | 121.7° | 120.0° |
| N | C3 | C4 | 111.6° | 109.5° |
| C3 | N | C2 | 118.4° | 120.0° |
| C3 | N | C11 | 119.8° | 120.0° |
| N | C3 | H13 | 104.4° | 109.4° |
| C3 | C4 | N1 | 114.6° | 120.0° |
| C4 | C3 | H13 | 103.9° | 109.5° |
| C1 | C2 | N | 118.4° | 120.0° |
| C2 | C1 | H15 | 109.1° | 109.5° |
| C2 | C1 | H16 | 109.1° | 109.5° |
| C2 | N | C11 | 121.7° | 120.0° |
| C13 | C12 | C11 | 120.2° | 119.9° |
| C12 | C13 | C14 | 121.2° | 120.1° |
| C12 | C13 | H8 | 119.4° | 120.0° |
| C13 | C12 | H27 | 119.9° | 120.0° |
| C12 | C11 | N | 120.5° | 120.0° |
| C12 | C11 | C16 | 119.2° | 119.9° |
| C11 | C12 | H27 | 119.9° | 120.0° |
| N | C11 | C16 | 120.3° | 120.1° |
| C4 | N1 | C5 | 121.9° | 120.0° |
| C4 | N1 | H1 | 119.0° | 120.0° |
| C13 | C14 | C15 | 118.2° | 120.1° |
| C13 | C14 | C17 | 121.6° | 120.0° |
| C14 | C13 | H8 | 119.4° | 119.9° |
| C11 | C16 | C15 | 120.1° | 119.9° |
| C11 | C16 | H20 | 119.9° | 120.1° |
| C5 | N1 | H1 | 119.0° | 120.1° |
| N1 | C5 | H2 | 109.5° | 109.5° |
| N1 | C5 | H3 | 109.5° | 109.5° |
| N1 | C5 | H4 | 109.5° | 109.5° |
| C19 | C17 | C14 | 112.3° | 109.5° |
| C19 | C17 | C18 | 107.4° | 109.5° |
| C19 | C17 | C20 | 107.8° | 109.5° |
| C17 | C19 | H21 | 109.5° | 109.4° |
| C17 | C19 | H22 | 109.4° | 109.5° |
| C17 | C19 | H23 | 109.5° | 109.4° |
| C15 | C14 | C17 | 120.2° | 119.9° |
| C14 | C15 | C16 | 121.1° | 120.1° |
| C14 | C15 | H9 | 119.4° | 120.0° |
| C14 | C17 | C18 | 108.9° | 109.5° |
| C14 | C17 | C20 | 111.2° | 109.5° |
| C16 | C15 | H9 | 119.5° | 119.9° |
| C15 | C16 | H20 | 119.9° | 120.0° |
| C18 | C17 | C20 | 109.1° | 109.4° |
| C17 | C18 | H24 | 109.5° | 109.5° |
| C17 | C18 | H25 | 109.5° | 109.4° |
| C17 | C18 | H26 | 109.5° | 109.5° |
| C17 | C20 | H10 | 109.5° | 109.5° |
| C17 | C20 | H11 | 109.5° | 109.5° |
| C17 | C20 | H12 | 109.4° | 109.5° |
| H2 | C5 | H3 | 109.4° | 109.4° |
| H2 | C5 | H4 | 109.4° | 109.5° |
| H3 | C5 | H4 | 109.5° | 109.4° |
| H10 | C20 | H11 | 109.5° | 109.5° |
| H10 | C20 | H12 | 109.5° | 109.4° |
| H11 | C20 | H12 | 109.5° | 109.4° |
| H15 | C1 | H16 | 109.5° | 109.5° |
| H17 | C | H18 | 109.5° | 109.5° |
| H17 | C | H19 | 109.5° | 109.4° |
| H18 | C | H19 | 109.5° | 109.5° |
| H21 | C19 | H22 | 109.5° | 109.5° |
| H21 | C19 | H23 | 109.5° | 109.5° |
| H22 | C19 | H23 | 109.5° | 109.5° |
| H24 | C18 | H25 | 109.5° | 109.5° |
| H24 | C18 | H26 | 109.5° | 109.5° |
| H25 | C18 | H26 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| N2 | C8 | C9 | H6 | 180.0° | 179.7° |
| N2 | C8 | C9 | C10 | 1.4° | 0.3° |
| C8 | N2 | C7 | C6 | 1.8° | 0.0° |
| C8 | N2 | C7 | H5 | 178.2° | 180.0° |
| N2 | C8 | C9 | H14 | 178.6° | 180.0° |
| C9 | C8 | N2 | C7 | 0.7° | 0.3° |
| C8 | C9 | C10 | H14 | 180.0° | 179.7° |
| C8 | C9 | C10 | C6 | 0.2° | 0.1° |
| C8 | C9 | C10 | H7 | 179.8° | 180.0° |
| N2 | C7 | C6 | H5 | 180.0° | 180.0° |
| N2 | C7 | C6 | C10 | 3.3° | 0.2° |
| N2 | C7 | C6 | C3 | 166.7° | 180.0° |
| C7 | N2 | C8 | H6 | 179.4° | 180.0° |
| C9 | C10 | C6 | C7 | 2.4° | 0.2° |
| C9 | C10 | C6 | H7 | 180.0° | 179.9° |
| C9 | C10 | C6 | C3 | 167.8° | 179.9° |
| C10 | C9 | C8 | H6 | 178.6° | 180.0° |
| C7 | C6 | C10 | C3 | 170.2° | 179.7° |
| C7 | C6 | C3 | N | 52.0° | 57.1° |
| C7 | C6 | C3 | C4 | 80.7° | 62.9° |
| C7 | C6 | C10 | H7 | 177.6° | 179.7° |
| C7 | C6 | C3 | H13 | 167.7° | 177.1° |
| C10 | C6 | C3 | N | 138.3° | 122.6° |
| C10 | C6 | C3 | C4 | 89.0° | 117.3° |
| C10 | C6 | C7 | H5 | 176.7° | 179.8° |
| C10 | C6 | C3 | H13 | 22.7° | 2.7° |
| C6 | C10 | C9 | H14 | 179.8° | 179.7° |
| C6 | C3 | C4 | O1 | 57.1° | 120.0° |
| C6 | C3 | N | C4 | 132.9° | 120.0° |
| C6 | C3 | N | H13 | 115.5° | 120.0° |
| C6 | C3 | C4 | H13 | 111.7° | 120.0° |
| C6 | C3 | N | C2 | 44.8° | 173.1° |
| C6 | C3 | N | C11 | 138.1° | 7.0° |
| C6 | C3 | C4 | N1 | 121.7° | 59.9° |
| C3 | C6 | C7 | H5 | 13.3° | 0.0° |
| C3 | C6 | C10 | H7 | 12.2° | 0.0° |
| C | C1 | C2 | O | 57.3° | 5.6° |
| C | C1 | C2 | H15 | 120.2° | 120.0° |
| C | C1 | C2 | H16 | 120.2° | 120.0° |
| C | C1 | C2 | N | 120.8° | 174.4° |
| C | C1 | H15 | H16 | 119.4° | 120.0° |
| C1 | C | H17 | H18 | 120.0° | 120.0° |
| C1 | C | H17 | H19 | 120.0° | 120.0° |
| C1 | C | H18 | H19 | 120.0° | 120.0° |
| O1 | C4 | C3 | N | 79.2° | 0.0° |
| O1 | C4 | C3 | N1 | 178.8° | 179.9° |
| O1 | C4 | N1 | C5 | 5.3° | 0.1° |
| O1 | C4 | N1 | H1 | 174.6° | 179.7° |
| O1 | C4 | C3 | H13 | 168.8° | 120.0° |
| O | C2 | N | C3 | 12.0° | 4.8° |
| O | C2 | C1 | N | 178.1° | 180.0° |
| O | C2 | N | C11 | 165.0° | 175.1° |
| O | C2 | C1 | H15 | 62.9° | 125.5° |
| O | C2 | C1 | H16 | 177.5° | 114.4° |
| N | C3 | C4 | H13 | 111.9° | 120.0° |
| C3 | N | C2 | C1 | 166.1° | 175.2° |
| C3 | N | C2 | C11 | 177.1° | 179.9° |
| C3 | N | C11 | C12 | 87.9° | 68.0° |
| N | C3 | C4 | N1 | 101.9° | 180.0° |
| C3 | N | C11 | C16 | 90.6° | 112.8° |
| C4 | C3 | N | C2 | 177.7° | 66.9° |
| C4 | C3 | N | C11 | 5.2° | 113.1° |
| C3 | C4 | N1 | C5 | 175.9° | 180.0° |
| C3 | C4 | N1 | H1 | 4.2° | 0.2° |
| C1 | C2 | N | C11 | 16.9° | 4.9° |
| C2 | C1 | H15 | H16 | 119.4° | 120.0° |
| C2 | C1 | C | H17 | 180.0° | 59.9° |
| C2 | C1 | C | H18 | 60.0° | 180.0° |
| C2 | C1 | C | H19 | 60.0° | 60.0° |
| C2 | N | C11 | C12 | 95.1° | 112.1° |
| C2 | N | C11 | C16 | 86.4° | 67.2° |
| C2 | N | C3 | H13 | 70.7° | 53.1° |
| N | C2 | C1 | H15 | 118.9° | 54.5° |
| N | C2 | C1 | H16 | 0.6° | 65.6° |
| C13 | C12 | C11 | H27 | 180.0° | 179.9° |
| C13 | C12 | C11 | N | 177.7° | 179.7° |
| C12 | C13 | C14 | H8 | 180.0° | 179.7° |
| C13 | C12 | C11 | C16 | 0.8° | 0.5° |
| C12 | C13 | C14 | C15 | 0.8° | 0.3° |
| C12 | C13 | C14 | C17 | 176.6° | 179.8° |
| C12 | C11 | N | C16 | 178.5° | 179.3° |
| C11 | C12 | C13 | C14 | 0.1° | 0.0° |
| C12 | C11 | C16 | C15 | 0.7° | 0.7° |
| C11 | C12 | C13 | H8 | 179.9° | 179.7° |
| C12 | C11 | C16 | H20 | 179.4° | 179.3° |
| N | C11 | C16 | C15 | 177.9° | 180.0° |
| C11 | N | C3 | H13 | 106.5° | 127.0° |
| N | C11 | C16 | H20 | 2.1° | 0.0° |
| N | C11 | C12 | H27 | 2.3° | 0.2° |
| C4 | N1 | C5 | H1 | 180.0° | 179.8° |
| C4 | N1 | C5 | H2 | 180.0° | 59.8° |
| C4 | N1 | C5 | H3 | 60.0° | 179.7° |
| C4 | N1 | C5 | H4 | 60.0° | 60.3° |
| N1 | C4 | C3 | H13 | 10.0° | 60.1° |
| C13 | C14 | C17 | C19 | 6.0° | 180.0° |
| C13 | C14 | C15 | C17 | 177.4° | 180.0° |
| C13 | C14 | C15 | C16 | 0.9° | 0.0° |
| C13 | C14 | C17 | C18 | 112.9° | 60.0° |
| C13 | C14 | C17 | C20 | 126.9° | 60.0° |
| C13 | C14 | C15 | H9 | 179.1° | 180.0° |
| C14 | C13 | C12 | H27 | 179.9° | 180.0° |
| C11 | C16 | C15 | C14 | 0.2° | 0.5° |
| C11 | C16 | C15 | H20 | 180.0° | 180.0° |
| C11 | C16 | C15 | H9 | 179.8° | 179.5° |
| C16 | C11 | C12 | H27 | 179.2° | 179.5° |
| N1 | C5 | H2 | H3 | 120.0° | 120.0° |
| N1 | C5 | H2 | H4 | 120.0° | 120.1° |
| N1 | C5 | H3 | H4 | 120.0° | 120.0° |
| C19 | C17 | C14 | C15 | 176.7° | 0.0° |
| C19 | C17 | C14 | C18 | 118.9° | 120.1° |
| C19 | C17 | C14 | C20 | 120.9° | 120.0° |
| C19 | C17 | C18 | C20 | 116.5° | 120.0° |
| C19 | C17 | C20 | H10 | 180.0° | 60.0° |
| C19 | C17 | C20 | H11 | 60.0° | 60.0° |
| C19 | C17 | C20 | H12 | 60.0° | 180.0° |
| C17 | C19 | H21 | H22 | 120.0° | 120.0° |
| C17 | C19 | H21 | H23 | 120.0° | 119.9° |
| C17 | C19 | H22 | H23 | 120.0° | 120.0° |
| C19 | C17 | C18 | H24 | 180.0° | 180.0° |
| C19 | C17 | C18 | H25 | 60.0° | 60.0° |
| C19 | C17 | C18 | H26 | 60.0° | 59.9° |
| C14 | C15 | C16 | H9 | 180.0° | 180.0° |
| C15 | C14 | C17 | C18 | 64.4° | 120.1° |
| C15 | C14 | C17 | C20 | 55.8° | 120.0° |
| C15 | C14 | C13 | H8 | 179.2° | 180.0° |
| C14 | C15 | C16 | H20 | 179.7° | 179.5° |
| C17 | C14 | C15 | C16 | 176.5° | 180.0° |
| C14 | C17 | C18 | C20 | 121.6° | 120.0° |
| C17 | C14 | C13 | H8 | 3.4° | 0.1° |
| C17 | C14 | C15 | H9 | 3.5° | 0.0° |
| C14 | C17 | C20 | H10 | 56.5° | 179.9° |
| C14 | C17 | C20 | H11 | 63.5° | 60.0° |
| C14 | C17 | C20 | H12 | 176.5° | 60.0° |
| C14 | C17 | C19 | H21 | 180.0° | 60.0° |
| C14 | C17 | C19 | H22 | 60.0° | 60.0° |
| C14 | C17 | C19 | H23 | 60.0° | 180.0° |
| C14 | C17 | C18 | H24 | 58.1° | 59.9° |
| C14 | C17 | C18 | H25 | 178.1° | 60.1° |
| C14 | C17 | C18 | H26 | 61.9° | 180.0° |
| C18 | C17 | C20 | H10 | 63.7° | 60.0° |
| C18 | C17 | C20 | H11 | 176.3° | 180.0° |
| C18 | C17 | C20 | H12 | 56.3° | 60.0° |
| C18 | C17 | C19 | H21 | 60.3° | 60.0° |
| C18 | C17 | C19 | H22 | 179.7° | 180.0° |
| C18 | C17 | C19 | H23 | 59.8° | 59.9° |
| C17 | C18 | H24 | H25 | 120.0° | 120.0° |
| C17 | C18 | H24 | H26 | 120.0° | 120.0° |
| C17 | C18 | H25 | H26 | 120.0° | 120.0° |
| C17 | C20 | H10 | H11 | 120.0° | 120.0° |
| C17 | C20 | H10 | H12 | 120.0° | 120.1° |
| C17 | C20 | H11 | H12 | 120.0° | 120.1° |
| C20 | C17 | C19 | H21 | 57.1° | 180.0° |
| C20 | C17 | C19 | H22 | 62.9° | 60.0° |
| C20 | C17 | C19 | H23 | 177.1° | 60.0° |
| C20 | C17 | C18 | H24 | 63.5° | 60.0° |
| C20 | C17 | C18 | H25 | 56.5° | 180.0° |
| C20 | C17 | C18 | H26 | 176.5° | 60.0° |
| H1 | N1 | C5 | H2 | 0.0° | 120.0° |
| H1 | N1 | C5 | H3 | 120.0° | 0.1° |
| H1 | N1 | C5 | H4 | 120.0° | 119.9° |
| H2 | C5 | H3 | H4 | 120.0° | 120.0° |
| H6 | C8 | C9 | H14 | 1.4° | 0.3° |
| H7 | C10 | C9 | H14 | 0.2° | 0.3° |
| H8 | C13 | C12 | H27 | 0.1° | 0.3° |
| H9 | C15 | C16 | H20 | 0.3° | 0.5° |
| H10 | C20 | H11 | H12 | 120.0° | 119.9° |
| H15 | C1 | C | H17 | 59.8° | 60.0° |
| H15 | C1 | C | H18 | 60.2° | 60.0° |
| H15 | C1 | C | H19 | 179.8° | 180.0° |
| H16 | C1 | C | H17 | 59.8° | 180.0° |
| H16 | C1 | C | H18 | 179.8° | 60.0° |
| H16 | C1 | C | H19 | 60.2° | 60.0° |
| H17 | C | H18 | H19 | 120.0° | 119.9° |
| H21 | C19 | H22 | H23 | 120.0° | 120.1° |
| H24 | C18 | H25 | H26 | 120.0° | 120.0° |
