V5E
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| O | C11 | sing | 1.43Å | 1.43Å | |
| O | C10 | sing | 1.43Å | 1.43Å | |
| C11 | C12 | sing | 1.53Å | 1.53Å | |
| C10 | C9 | sing | 1.53Å | 1.50Å | |
| C12 | N2 | sing | 1.47Å | 1.47Å | |
| C9 | N2 | sing | 1.47Å | 1.46Å | |
| N2 | C8 | sing | 1.47Å | 1.47Å | |
| C8 | C7 | sing | 1.51Å | 1.51Å | |
| C7 | C6 | doub | 1.38Å | 1.39Å | Aromatic |
| C7 | C13 | sing | 1.38Å | 1.39Å | Aromatic |
| C6 | C5 | sing | 1.38Å | 1.38Å | Aromatic |
| C13 | C3 | doub | 1.39Å | 1.39Å | Aromatic |
| C5 | C4 | doub | 1.38Å | 1.38Å | Aromatic |
| C19 | N6 | sing | 1.35Å | 1.35Å | Aromatic |
| C19 | N5 | doub | 1.31Å | 1.32Å | Aromatic |
| N6 | C17 | sing | 1.37Å | 1.37Å | Aromatic |
| C3 | C4 | sing | 1.39Å | 1.39Å | Aromatic |
| C3 | N1 | sing | 1.40Å | 1.42Å | |
| N1 | C2 | sing | 1.39Å | 1.37Å | |
| C15 | N4 | sing | 1.47Å | 1.46Å | |
| C15 | C16 | sing | 1.53Å | 1.51Å | |
| N5 | C18 | sing | 1.34Å | 1.38Å | Aromatic |
| N3 | C2 | doub | 1.33Å | 1.35Å | Aromatic |
| N3 | C14 | sing | 1.33Å | 1.34Å | Aromatic |
| C17 | C16 | sing | 1.51Å | 1.51Å | |
| C17 | C18 | doub | 1.35Å | 1.35Å | Aromatic |
| C2 | N | sing | 1.33Å | 1.34Å | Aromatic |
| N4 | C14 | sing | 1.39Å | 1.34Å | |
| C14 | C | doub | 1.40Å | 1.40Å | Aromatic |
| N | C1 | doub | 1.32Å | 1.34Å | Aromatic |
| C | C1 | sing | 1.38Å | 1.38Å | Aromatic |
| C | BR | sing | 1.89Å | 1.89Å | |
| C19 | H22 | sing | 1.08Å | 1.08Å | |
| C18 | H21 | sing | 1.08Å | 1.08Å | |
| C16 | H19 | sing | 1.09Å | 1.10Å | |
| C16 | H20 | sing | 1.09Å | 1.10Å | |
| C15 | H17 | sing | 1.09Å | 1.10Å | |
| C15 | H18 | sing | 1.09Å | 1.10Å | |
| C13 | H15 | sing | 1.08Å | 1.08Å | |
| C12 | H13 | sing | 1.09Å | 1.10Å | |
| C12 | H14 | sing | 1.09Å | 1.10Å | |
| C11 | H11 | sing | 1.09Å | 1.10Å | |
| C11 | H12 | sing | 1.09Å | 1.10Å | |
| C10 | H10 | sing | 1.09Å | 1.10Å | |
| C10 | H9 | sing | 1.09Å | 1.10Å | |
| C9 | H8 | sing | 1.09Å | 1.10Å | |
| C9 | H7 | sing | 1.09Å | 1.10Å | |
| C8 | H6 | sing | 1.09Å | 1.10Å | |
| C8 | H5 | sing | 1.09Å | 1.10Å | |
| C6 | H4 | sing | 1.08Å | 1.08Å | |
| C5 | H3 | sing | 1.08Å | 1.08Å | |
| C4 | H2 | sing | 1.08Å | 1.08Å | |
| C1 | H | sing | 1.08Å | 1.08Å | |
| N1 | H1 | sing | 0.97Å | 1.00Å | |
| N4 | H16 | sing | 0.97Å | 1.00Å | |
| N6 | H23 | sing | 0.97Å | 1.00Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C11 | O | C10 | 108.1° | 113.7° |
| O | C11 | C12 | 112.0° | 109.3° |
| O | C11 | H11 | 108.8° | 109.5° |
| O | C11 | H12 | 108.8° | 109.5° |
| O | C10 | C9 | 111.2° | 109.3° |
| O | C10 | H10 | 109.0° | 109.5° |
| O | C10 | H9 | 109.0° | 109.5° |
| C11 | C12 | N2 | 109.9° | 109.3° |
| C11 | C12 | H13 | 109.4° | 109.6° |
| C11 | C12 | H14 | 109.4° | 109.5° |
| C12 | C11 | H11 | 108.9° | 109.5° |
| C12 | C11 | H12 | 108.9° | 109.5° |
| C10 | C9 | N2 | 109.8° | 109.3° |
| C9 | C10 | H10 | 109.0° | 109.5° |
| C9 | C10 | H9 | 109.0° | 109.5° |
| C10 | C9 | H8 | 109.4° | 109.5° |
| C10 | C9 | H7 | 109.4° | 109.5° |
| C12 | N2 | C9 | 108.5° | 110.8° |
| C12 | N2 | C8 | 113.7° | 111.0° |
| N2 | C12 | H13 | 109.4° | 109.5° |
| N2 | C12 | H14 | 109.3° | 109.5° |
| C9 | N2 | C8 | 110.1° | 111.1° |
| N2 | C9 | H8 | 109.4° | 109.5° |
| N2 | C9 | H7 | 109.4° | 109.5° |
| N2 | C8 | C7 | 118.2° | 109.4° |
| N2 | C8 | H6 | 107.2° | 109.5° |
| N2 | C8 | H5 | 107.2° | 109.5° |
| C8 | C7 | C6 | 120.1° | 119.9° |
| C8 | C7 | C13 | 121.0° | 120.0° |
| C7 | C8 | H6 | 107.2° | 109.5° |
| C7 | C8 | H5 | 107.2° | 109.5° |
| C6 | C7 | C13 | 118.6° | 120.0° |
| C7 | C6 | C5 | 120.8° | 120.2° |
| C7 | C6 | H4 | 119.6° | 119.9° |
| C7 | C13 | C3 | 120.9° | 120.0° |
| C7 | C13 | H15 | 119.5° | 120.0° |
| C6 | C5 | C4 | 120.3° | 120.1° |
| C5 | C6 | H4 | 119.6° | 120.0° |
| C6 | C5 | H3 | 119.8° | 119.9° |
| C13 | C3 | C4 | 119.5° | 119.9° |
| C13 | C3 | N1 | 120.3° | 120.1° |
| C3 | C13 | H15 | 119.5° | 120.0° |
| C5 | C4 | C3 | 119.7° | 119.9° |
| C4 | C5 | H3 | 119.9° | 120.0° |
| C5 | C4 | H2 | 120.1° | 120.0° |
| N6 | C19 | N5 | 111.1° | 108.7° |
| C19 | N6 | C17 | 107.4° | 107.2° |
| N6 | C19 | H22 | 124.5° | 125.7° |
| C19 | N6 | H23 | 126.3° | 126.3° |
| C19 | N5 | C18 | 105.4° | 109.3° |
| N5 | C19 | H22 | 124.5° | 125.6° |
| N6 | C17 | C16 | 123.6° | 126.6° |
| N6 | C17 | C18 | 106.0° | 106.8° |
| C17 | N6 | H23 | 126.3° | 126.4° |
| C4 | C3 | N1 | 120.2° | 120.0° |
| C3 | C4 | H2 | 120.1° | 120.0° |
| C3 | N1 | C2 | 131.1° | 120.0° |
| C3 | N1 | H1 | 114.5° | 120.0° |
| N1 | C2 | N3 | 117.5° | 119.2° |
| N1 | C2 | N | 115.7° | 119.2° |
| C2 | N1 | H1 | 114.4° | 120.0° |
| N4 | C15 | C16 | 112.8° | 109.5° |
| C15 | N4 | C14 | 120.9° | 120.0° |
| N4 | C15 | H17 | 108.6° | 109.5° |
| N4 | C15 | H18 | 108.6° | 109.4° |
| C15 | N4 | H16 | 106.6° | 119.9° |
| C15 | C16 | C17 | 112.1° | 109.5° |
| C15 | C16 | H19 | 108.8° | 109.4° |
| C15 | C16 | H20 | 108.8° | 109.5° |
| C16 | C15 | H17 | 108.6° | 109.5° |
| C16 | C15 | H18 | 108.6° | 109.5° |
| N5 | C18 | C17 | 110.1° | 108.0° |
| N5 | C18 | H21 | 125.0° | 126.0° |
| C2 | N3 | C14 | 117.7° | 120.6° |
| N3 | C2 | N | 126.4° | 121.6° |
| N3 | C14 | N4 | 118.6° | 120.5° |
| N3 | C14 | C | 119.3° | 119.0° |
| C16 | C17 | C18 | 130.3° | 126.6° |
| C17 | C16 | H19 | 108.8° | 109.5° |
| C17 | C16 | H20 | 108.8° | 109.5° |
| C17 | C18 | H21 | 125.0° | 126.0° |
| C2 | N | C1 | 115.5° | 120.9° |
| N4 | C14 | C | 122.1° | 120.5° |
| C14 | N4 | H16 | 106.5° | 120.1° |
| C14 | C | C1 | 118.8° | 118.4° |
| C14 | C | BR | 120.8° | 120.8° |
| N | C1 | C | 122.4° | 119.3° |
| N | C1 | H | 118.8° | 120.3° |
| C1 | C | BR | 120.5° | 120.8° |
| C | C1 | H | 118.8° | 120.3° |
| H19 | C16 | H20 | 109.5° | 109.4° |
| H17 | C15 | H18 | 109.5° | 109.4° |
| H13 | C12 | H14 | 109.5° | 109.5° |
| H11 | C11 | H12 | 109.4° | 109.5° |
| H10 | C10 | H9 | 109.4° | 109.5° |
| H8 | C9 | H7 | 109.5° | 109.5° |
| H6 | C8 | H5 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| O | C11 | C12 | H11 | 120.4° | 120.0° |
| O | C11 | C12 | H12 | 120.4° | 119.9° |
| C11 | O | C10 | C9 | 60.7° | 58.6° |
| O | C11 | C12 | N2 | 57.1° | 56.8° |
| O | C11 | C12 | H13 | 177.2° | 176.8° |
| O | C11 | C12 | H14 | 62.9° | 63.1° |
| O | C11 | H11 | H12 | 118.8° | 120.1° |
| C11 | O | C10 | H10 | 179.0° | 61.3° |
| C11 | O | C10 | H9 | 59.6° | 178.6° |
| C10 | O | C11 | C12 | 58.1° | 58.6° |
| O | C10 | C9 | H10 | 120.3° | 119.9° |
| O | C10 | C9 | H9 | 120.3° | 120.0° |
| O | C10 | C9 | N2 | 62.6° | 56.8° |
| C10 | O | C11 | H11 | 62.3° | 178.6° |
| C10 | O | C11 | H12 | 178.5° | 61.3° |
| O | C10 | H10 | H9 | 119.2° | 120.1° |
| O | C10 | C9 | H8 | 57.5° | 63.1° |
| O | C10 | C9 | H7 | 177.4° | 176.8° |
| C11 | C12 | N2 | H13 | 120.1° | 120.0° |
| C11 | C12 | N2 | H14 | 120.1° | 119.9° |
| C11 | C12 | N2 | C9 | 55.9° | 58.5° |
| C11 | C12 | N2 | C8 | 178.9° | 177.6° |
| C11 | C12 | H13 | H14 | 119.8° | 120.1° |
| C12 | C11 | H11 | H12 | 118.9° | 120.1° |
| C10 | C9 | N2 | C12 | 58.8° | 58.6° |
| C10 | C9 | N2 | H8 | 120.1° | 119.9° |
| C10 | C9 | N2 | H7 | 120.0° | 120.0° |
| C10 | C9 | N2 | C8 | 176.1° | 177.6° |
| C9 | C10 | H10 | H9 | 119.2° | 120.1° |
| C10 | C9 | H8 | H7 | 119.9° | 120.1° |
| C12 | N2 | C9 | C8 | 125.1° | 123.8° |
| C12 | N2 | C8 | C7 | 20.1° | 170.0° |
| N2 | C12 | H13 | H14 | 119.8° | 120.1° |
| N2 | C12 | C11 | H11 | 63.3° | 176.8° |
| N2 | C12 | C11 | H12 | 177.5° | 63.1° |
| C12 | N2 | C9 | H8 | 61.3° | 61.4° |
| C12 | N2 | C9 | H7 | 178.8° | 178.6° |
| C12 | N2 | C8 | H6 | 101.1° | 70.0° |
| C12 | N2 | C8 | H5 | 141.4° | 50.0° |
| C9 | N2 | C8 | C7 | 142.1° | 66.3° |
| C9 | N2 | C12 | H13 | 176.0° | 178.6° |
| C9 | N2 | C12 | H14 | 64.1° | 61.4° |
| N2 | C9 | C10 | H10 | 177.1° | 63.1° |
| N2 | C9 | C10 | H9 | 57.7° | 176.9° |
| N2 | C9 | H8 | H7 | 119.9° | 120.1° |
| C9 | N2 | C8 | H6 | 20.9° | 53.6° |
| C9 | N2 | C8 | H5 | 96.6° | 173.6° |
| N2 | C8 | C7 | H6 | 121.2° | 119.9° |
| N2 | C8 | C7 | H5 | 121.3° | 120.1° |
| N2 | C8 | C7 | C6 | 108.5° | 90.0° |
| N2 | C8 | C7 | C13 | 77.6° | 90.0° |
| C8 | N2 | C12 | H13 | 61.1° | 57.6° |
| C8 | N2 | C12 | H14 | 58.8° | 62.5° |
| C8 | N2 | C9 | H8 | 63.8° | 62.4° |
| C8 | N2 | C9 | H7 | 56.1° | 57.7° |
| N2 | C8 | H6 | H5 | 116.0° | 120.1° |
| C8 | C7 | C6 | C13 | 174.1° | 180.0° |
| C8 | C7 | C6 | C5 | 173.1° | 180.0° |
| C8 | C7 | C13 | C3 | 174.4° | 180.0° |
| C8 | C7 | C13 | H15 | 5.6° | 0.3° |
| C7 | C8 | H6 | H5 | 116.0° | 120.0° |
| C8 | C7 | C6 | H4 | 6.9° | 0.1° |
| C7 | C6 | C5 | H4 | 180.0° | 179.9° |
| C6 | C7 | C13 | C3 | 0.4° | 0.0° |
| C7 | C6 | C5 | C4 | 1.2° | 0.1° |
| C6 | C7 | C13 | H15 | 179.6° | 179.7° |
| C6 | C7 | C8 | H6 | 12.7° | 150.0° |
| C6 | C7 | C8 | H5 | 130.2° | 30.0° |
| C7 | C6 | C5 | H3 | 178.8° | 180.0° |
| C13 | C7 | C6 | C5 | 1.0° | 0.1° |
| C7 | C13 | C3 | H15 | 180.0° | 179.7° |
| C7 | C13 | C3 | C4 | 1.6° | 0.0° |
| C7 | C13 | C3 | N1 | 179.9° | 179.7° |
| C13 | C7 | C8 | H6 | 161.2° | 30.0° |
| C13 | C7 | C8 | H5 | 43.7° | 149.9° |
| C13 | C7 | C6 | H4 | 179.0° | 180.0° |
| C6 | C5 | C4 | H3 | 180.0° | 179.9° |
| C6 | C5 | C4 | C3 | 0.0° | 0.1° |
| C6 | C5 | C4 | H2 | 180.0° | 180.0° |
| C13 | C3 | C4 | C5 | 1.4° | 0.0° |
| C13 | C3 | C4 | N1 | 178.5° | 179.7° |
| C13 | C3 | N1 | C2 | 173.7° | 141.2° |
| C13 | C3 | C4 | H2 | 178.6° | 180.0° |
| C13 | C3 | N1 | H1 | 6.3° | 38.8° |
| C5 | C4 | C3 | H2 | 180.0° | 180.0° |
| C5 | C4 | C3 | N1 | 179.9° | 179.7° |
| C4 | C5 | C6 | H4 | 178.8° | 180.0° |
| N6 | C19 | N5 | H22 | 180.0° | 179.8° |
| C19 | N6 | C17 | H23 | 180.0° | 179.9° |
| N6 | C19 | N5 | C18 | 0.3° | 0.0° |
| C19 | N6 | C17 | C16 | 178.3° | 180.0° |
| C19 | N6 | C17 | C18 | 0.2° | 0.0° |
| N5 | C19 | N6 | C17 | 0.1° | 0.0° |
| C19 | N5 | C18 | C17 | 0.4° | 0.0° |
| C19 | N5 | C18 | H21 | 179.5° | 179.9° |
| N5 | C19 | N6 | H23 | 179.9° | 179.9° |
| N6 | C17 | C16 | C15 | 11.4° | 95.0° |
| N6 | C17 | C18 | N5 | 0.4° | 0.0° |
| N6 | C17 | C16 | C18 | 178.0° | 180.0° |
| C17 | N6 | C19 | H22 | 179.9° | 179.7° |
| N6 | C17 | C18 | H21 | 179.6° | 179.9° |
| N6 | C17 | C16 | H19 | 131.8° | 25.0° |
| N6 | C17 | C16 | H20 | 109.0° | 144.9° |
| C4 | C3 | N1 | C2 | 7.8° | 39.2° |
| C4 | C3 | C13 | H15 | 178.4° | 179.7° |
| C3 | C4 | C5 | H3 | 180.0° | 180.0° |
| C4 | C3 | N1 | H1 | 172.2° | 140.9° |
| C3 | N1 | C2 | H1 | 180.0° | 180.0° |
| C3 | N1 | C2 | N3 | 7.1° | 174.4° |
| C3 | N1 | C2 | N | 179.7° | 5.5° |
| N1 | C3 | C13 | H15 | 0.1° | 0.0° |
| N1 | C3 | C4 | H2 | 0.1° | 0.3° |
| N1 | C2 | N3 | N | 172.4° | 179.9° |
| N1 | C2 | N3 | C14 | 171.8° | 180.0° |
| N1 | C2 | N | C1 | 171.0° | 180.0° |
| N4 | C15 | C16 | H17 | 120.5° | 120.0° |
| N4 | C15 | C16 | H18 | 120.5° | 120.0° |
| C15 | N4 | C14 | N3 | 2.9° | 0.2° |
| N4 | C15 | C16 | C17 | 160.0° | 180.0° |
| C15 | N4 | C14 | H16 | 121.6° | 180.0° |
| C15 | N4 | C14 | C | 176.6° | 180.0° |
| N4 | C15 | C16 | H19 | 39.6° | 60.0° |
| N4 | C15 | C16 | H20 | 79.6° | 60.0° |
| N4 | C15 | H17 | H18 | 118.5° | 119.9° |
| C15 | C16 | C17 | H19 | 120.4° | 120.0° |
| C15 | C16 | C17 | H20 | 120.4° | 120.0° |
| C15 | C16 | C17 | C18 | 170.6° | 85.0° |
| C16 | C15 | N4 | C14 | 100.2° | 180.0° |
| C15 | C16 | H19 | H20 | 118.8° | 119.9° |
| C16 | C15 | H17 | H18 | 118.5° | 120.0° |
| C16 | C15 | N4 | H16 | 138.2° | 0.0° |
| N5 | C18 | C17 | C16 | 177.9° | 180.0° |
| N5 | C18 | C17 | H21 | 180.0° | 179.9° |
| C18 | N5 | C19 | H22 | 179.7° | 179.8° |
| C2 | N3 | C14 | N4 | 179.8° | 179.8° |
| C2 | N3 | C14 | C | 0.7° | 0.0° |
| N3 | C2 | N | C1 | 1.5° | 0.1° |
| N3 | C2 | N1 | H1 | 172.9° | 5.6° |
| C14 | N3 | C2 | N | 0.6° | 0.1° |
| N3 | C14 | N4 | C | 179.5° | 179.8° |
| N3 | C14 | C | C1 | 0.9° | 0.0° |
| N3 | C14 | C | BR | 177.7° | 179.9° |
| N3 | C14 | N4 | H16 | 124.5° | 179.8° |
| C16 | C17 | C18 | H21 | 2.1° | 0.1° |
| C17 | C16 | H19 | H20 | 118.8° | 120.0° |
| C17 | C16 | C15 | H17 | 79.5° | 60.0° |
| C17 | C16 | C15 | H18 | 39.5° | 60.0° |
| C16 | C17 | N6 | H23 | 1.7° | 0.1° |
| C18 | C17 | C16 | H19 | 50.2° | 155.0° |
| C18 | C17 | C16 | H20 | 69.0° | 35.1° |
| C18 | C17 | N6 | H23 | 179.9° | 179.9° |
| C2 | N | C1 | C | 1.1° | 0.0° |
| C2 | N | C1 | H | 178.9° | 179.9° |
| N | C2 | N1 | H1 | 0.3° | 174.5° |
| N4 | C14 | C | C1 | 179.6° | 179.8° |
| N4 | C14 | C | BR | 1.8° | 0.3° |
| C14 | N4 | C15 | H17 | 139.3° | 59.9° |
| C14 | N4 | C15 | H18 | 20.3° | 60.0° |
| C14 | C | C1 | N | 0.0° | 0.0° |
| C14 | C | C1 | BR | 178.6° | 179.9° |
| C14 | C | C1 | H | 180.0° | 180.0° |
| C | C14 | N4 | H16 | 55.0° | 0.0° |
| N | C1 | C | H | 180.0° | 180.0° |
| N | C1 | C | BR | 178.6° | 179.9° |
| BR | C | C1 | H | 1.4° | 0.1° |
| H22 | C19 | N6 | H23 | 0.1° | 0.1° |
| H19 | C16 | C15 | H17 | 160.1° | 180.0° |
| H19 | C16 | C15 | H18 | 80.9° | 60.0° |
| H20 | C16 | C15 | H17 | 40.9° | 60.1° |
| H20 | C16 | C15 | H18 | 159.9° | 179.9° |
| H17 | C15 | N4 | H16 | 17.7° | 120.1° |
| H18 | C15 | N4 | H16 | 101.3° | 120.0° |
| H13 | C12 | C11 | H11 | 56.8° | 63.2° |
| H13 | C12 | C11 | H12 | 62.4° | 56.9° |
| H14 | C12 | C11 | H11 | 176.7° | 56.9° |
| H14 | C12 | C11 | H12 | 57.4° | 177.0° |
| H10 | C10 | C9 | H8 | 62.8° | 177.0° |
| H10 | C10 | C9 | H7 | 57.1° | 56.9° |
| H9 | C10 | C9 | H8 | 177.8° | 56.9° |
| H9 | C10 | C9 | H7 | 62.3° | 63.2° |
| H4 | C6 | C5 | H3 | 1.2° | 0.1° |
| H3 | C5 | C4 | H2 | 0.0° | 0.0° |
