A1DVC
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C3 | C2 | sing | 1.53Å | 1.54Å | |
| C4 | C2 | sing | 1.54Å | 1.55Å | |
| C4 | C5 | sing | 1.55Å | 1.53Å | |
| C2 | C1 | sing | 1.53Å | 1.54Å | |
| C2 | N1 | sing | 1.47Å | 1.46Å | |
| C5 | C6 | sing | 1.51Å | 1.52Å | |
| N1 | C6 | sing | 1.34Å | 1.34Å | |
| N1 | N2 | sing | 1.40Å | 1.40Å | |
| C6 | O1 | doub | 1.21Å | 1.23Å | |
| N2 | C7 | sing | 1.38Å | 1.40Å | |
| C18 | C17 | doub | 1.38Å | 1.41Å | Aromatic |
| C18 | C19 | sing | 1.39Å | 1.41Å | Aromatic |
| C17 | C16 | sing | 1.39Å | 1.40Å | Aromatic |
| C7 | N3 | doub | 1.33Å | 1.36Å | Aromatic |
| C7 | C20 | sing | 1.40Å | 1.41Å | Aromatic |
| N3 | C8 | sing | 1.32Å | 1.33Å | Aromatic |
| C19 | C20 | sing | 1.47Å | 1.44Å | Aromatic |
| C19 | C10 | doub | 1.40Å | 1.43Å | Aromatic |
| C20 | C9 | doub | 1.40Å | 1.42Å | Aromatic |
| C16 | C11 | doub | 1.38Å | 1.41Å | Aromatic |
| C10 | C11 | sing | 1.40Å | 1.41Å | Aromatic |
| C10 | N5 | sing | 1.39Å | 1.39Å | Aromatic |
| C8 | N4 | doub | 1.32Å | 1.33Å | Aromatic |
| C11 | N6 | sing | 1.40Å | 1.42Å | |
| C9 | N4 | sing | 1.33Å | 1.36Å | Aromatic |
| C9 | N5 | sing | 1.37Å | 1.38Å | Aromatic |
| O2 | C12 | doub | 1.22Å | 1.23Å | |
| N6 | C12 | sing | 1.35Å | 1.34Å | |
| C12 | N7 | sing | 1.35Å | 1.34Å | |
| N7 | C13 | sing | 1.46Å | 1.43Å | |
| C13 | C15 | sing | 1.53Å | 1.51Å | |
| C13 | C14 | sing | 1.53Å | 1.51Å | |
| C15 | C14 | sing | 1.53Å | 1.50Å | |
| C13 | H16 | sing | 1.09Å | 1.10Å | |
| C18 | H23 | sing | 1.08Å | 1.08Å | |
| C17 | H22 | sing | 1.08Å | 1.08Å | |
| C16 | H21 | sing | 1.08Å | 1.08Å | |
| C15 | H19 | sing | 1.09Å | 1.10Å | |
| C15 | H20 | sing | 1.09Å | 1.10Å | |
| C1 | H1 | sing | 1.09Å | 1.10Å | |
| C1 | H2 | sing | 1.09Å | 1.10Å | |
| C1 | H3 | sing | 1.09Å | 1.10Å | |
| C14 | H18 | sing | 1.09Å | 1.10Å | |
| C14 | H17 | sing | 1.09Å | 1.10Å | |
| C3 | H4 | sing | 1.09Å | 1.10Å | |
| C3 | H6 | sing | 1.09Å | 1.10Å | |
| C3 | H5 | sing | 1.09Å | 1.10Å | |
| C4 | H7 | sing | 1.09Å | 1.10Å | |
| C4 | H8 | sing | 1.09Å | 1.10Å | |
| C5 | H9 | sing | 1.09Å | 1.10Å | |
| C5 | H10 | sing | 1.09Å | 1.10Å | |
| C8 | H12 | sing | 1.08Å | 1.08Å | |
| N2 | H11 | sing | 0.97Å | 1.00Å | |
| N5 | H13 | sing | 0.97Å | 1.00Å | |
| N6 | H14 | sing | 0.97Å | 1.00Å | |
| N7 | H15 | sing | 0.97Å | 1.00Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C3 | C2 | C4 | 110.5° | 110.3° |
| C3 | C2 | C1 | 110.5° | 110.2° |
| C3 | C2 | N1 | 109.7° | 110.3° |
| C2 | C3 | H4 | 109.5° | 109.5° |
| C2 | C3 | H6 | 109.4° | 109.4° |
| C2 | C3 | H5 | 109.5° | 109.4° |
| C2 | C4 | C5 | 106.6° | 101.8° |
| C4 | C2 | C1 | 111.6° | 110.2° |
| C4 | C2 | N1 | 102.6° | 105.5° |
| C2 | C4 | H7 | 110.2° | 111.0° |
| C2 | C4 | H8 | 110.2° | 111.0° |
| C4 | C5 | C6 | 102.9° | 104.2° |
| C5 | C4 | H7 | 110.2° | 111.0° |
| C5 | C4 | H8 | 110.2° | 110.9° |
| C4 | C5 | H9 | 111.1° | 110.4° |
| C4 | C5 | H10 | 111.1° | 110.5° |
| C1 | C2 | N1 | 111.6° | 110.2° |
| C2 | C1 | H1 | 109.5° | 109.5° |
| C2 | C1 | H2 | 109.5° | 109.5° |
| C2 | C1 | H3 | 109.5° | 109.5° |
| C2 | N1 | C6 | 114.7° | 111.3° |
| C2 | N1 | N2 | 121.2° | 124.4° |
| C5 | C6 | N1 | 110.0° | 110.1° |
| C5 | C6 | O1 | 123.0° | 124.9° |
| C6 | C5 | H9 | 111.1° | 110.5° |
| C6 | C5 | H10 | 111.1° | 110.5° |
| C6 | N1 | N2 | 124.0° | 124.3° |
| N1 | C6 | O1 | 126.9° | 124.9° |
| N1 | N2 | C7 | 121.1° | 120.0° |
| N1 | N2 | H11 | 106.5° | 120.0° |
| N2 | C7 | N3 | 119.3° | 120.8° |
| N2 | C7 | C20 | 122.0° | 120.8° |
| C7 | N2 | H11 | 106.5° | 120.0° |
| C17 | C18 | C19 | 120.5° | 119.9° |
| C18 | C17 | C16 | 120.4° | 120.3° |
| C17 | C18 | H23 | 119.7° | 120.0° |
| C18 | C17 | H22 | 119.8° | 119.8° |
| C18 | C19 | C20 | 135.4° | 133.7° |
| C18 | C19 | C10 | 118.2° | 120.0° |
| C19 | C18 | H23 | 119.8° | 120.0° |
| C17 | C16 | C11 | 120.3° | 120.5° |
| C16 | C17 | H22 | 119.8° | 119.9° |
| C17 | C16 | H21 | 119.8° | 119.7° |
| N3 | C7 | C20 | 118.7° | 118.5° |
| C7 | N3 | C8 | 119.2° | 120.9° |
| C7 | C20 | C19 | 137.5° | 134.7° |
| C7 | C20 | C9 | 115.7° | 118.7° |
| N3 | C8 | N4 | 128.9° | 122.6° |
| N3 | C8 | H12 | 115.6° | 118.7° |
| C20 | C19 | C10 | 106.4° | 106.3° |
| C19 | C20 | C9 | 106.8° | 106.6° |
| C19 | C10 | C11 | 121.6° | 119.3° |
| C19 | C10 | N5 | 109.0° | 108.3° |
| C20 | C9 | N4 | 125.8° | 118.4° |
| C20 | C9 | N5 | 109.2° | 108.4° |
| C16 | C11 | C10 | 118.9° | 119.9° |
| C16 | C11 | N6 | 125.0° | 120.0° |
| C11 | C16 | H21 | 119.9° | 119.8° |
| C11 | C10 | N5 | 129.4° | 132.3° |
| C10 | C11 | N6 | 116.1° | 120.1° |
| C10 | N5 | C9 | 108.7° | 110.4° |
| C10 | N5 | H13 | 125.7° | 124.9° |
| C8 | N4 | C9 | 111.7° | 120.9° |
| N4 | C8 | H12 | 115.5° | 118.7° |
| C11 | N6 | C12 | 129.9° | 120.0° |
| C11 | N6 | H14 | 115.0° | 120.0° |
| N4 | C9 | N5 | 125.0° | 133.2° |
| C9 | N5 | H13 | 125.7° | 124.8° |
| O2 | C12 | N6 | 125.5° | 120.0° |
| O2 | C12 | N7 | 123.5° | 120.0° |
| N6 | C12 | N7 | 111.0° | 120.0° |
| C12 | N6 | H14 | 115.1° | 120.0° |
| C12 | N7 | C13 | 125.6° | 120.0° |
| C12 | N7 | H15 | 117.2° | 120.0° |
| N7 | C13 | C15 | 117.9° | 117.5° |
| N7 | C13 | C14 | 117.6° | 117.5° |
| N7 | C13 | H16 | 117.5° | 115.6° |
| C13 | N7 | H15 | 117.2° | 120.0° |
| C15 | C13 | C14 | 59.6° | 60.0° |
| C13 | C15 | C14 | 60.2° | 60.0° |
| C15 | C13 | H16 | 115.8° | 117.5° |
| C13 | C15 | H19 | 119.9° | 117.5° |
| C13 | C15 | H20 | 120.0° | 117.5° |
| C13 | C14 | C15 | 60.2° | 60.0° |
| C14 | C13 | H16 | 115.8° | 117.5° |
| C13 | C14 | H18 | 119.9° | 117.5° |
| C13 | C14 | H17 | 120.0° | 117.5° |
| C14 | C15 | H19 | 119.9° | 117.5° |
| C14 | C15 | H20 | 119.9° | 117.5° |
| C15 | C14 | H18 | 120.0° | 117.4° |
| C15 | C14 | H17 | 120.0° | 117.5° |
| H19 | C15 | H20 | 109.5° | 115.6° |
| H1 | C1 | H2 | 109.5° | 109.4° |
| H1 | C1 | H3 | 109.4° | 109.5° |
| H2 | C1 | H3 | 109.4° | 109.5° |
| H18 | C14 | H17 | 109.5° | 115.6° |
| H4 | C3 | H6 | 109.5° | 109.5° |
| H4 | C3 | H5 | 109.5° | 109.5° |
| H6 | C3 | H5 | 109.5° | 109.5° |
| H7 | C4 | H8 | 109.5° | 110.9° |
| H9 | C5 | H10 | 109.5° | 110.6° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C3 | C2 | C4 | C1 | 123.4° | 121.9° |
| C3 | C2 | C4 | N1 | 116.9° | 119.1° |
| C3 | C2 | C4 | C5 | 100.0° | 93.7° |
| C3 | C2 | C1 | N1 | 122.3° | 122.0° |
| C3 | C2 | N1 | C6 | 106.6° | 102.0° |
| C3 | C2 | N1 | N2 | 73.3° | 78.0° |
| C3 | C2 | C1 | H1 | 180.0° | 179.5° |
| C3 | C2 | C1 | H2 | 60.0° | 59.5° |
| C3 | C2 | C1 | H3 | 60.0° | 60.5° |
| C2 | C3 | H4 | H6 | 120.0° | 120.0° |
| C2 | C3 | H4 | H5 | 120.0° | 120.0° |
| C2 | C3 | H6 | H5 | 120.0° | 119.9° |
| C3 | C2 | C4 | H7 | 19.6° | 24.5° |
| C3 | C2 | C4 | H8 | 140.5° | 148.2° |
| C2 | C4 | C5 | H7 | 119.5° | 118.2° |
| C2 | C4 | C5 | H8 | 119.5° | 118.1° |
| C4 | C2 | C1 | N1 | 114.2° | 116.0° |
| C2 | C4 | C5 | C6 | 16.8° | 24.7° |
| C4 | C2 | N1 | C6 | 10.9° | 17.0° |
| C4 | C2 | N1 | N2 | 169.2° | 163.0° |
| C4 | C2 | C1 | H1 | 56.6° | 57.5° |
| C4 | C2 | C1 | H2 | 63.5° | 62.5° |
| C4 | C2 | C1 | H3 | 176.6° | 177.5° |
| C4 | C2 | C3 | H4 | 180.0° | 61.3° |
| C4 | C2 | C3 | H6 | 60.0° | 58.8° |
| C4 | C2 | C3 | H5 | 60.0° | 178.7° |
| C2 | C4 | H7 | H8 | 121.3° | 123.8° |
| C2 | C4 | C5 | H9 | 102.1° | 93.9° |
| C2 | C4 | C5 | H10 | 135.8° | 143.5° |
| C5 | C4 | C2 | C1 | 136.6° | 144.4° |
| C5 | C4 | C2 | N1 | 16.9° | 25.4° |
| C4 | C5 | C6 | H9 | 118.9° | 118.6° |
| C4 | C5 | C6 | H10 | 118.9° | 118.7° |
| C4 | C5 | C6 | N1 | 10.7° | 16.2° |
| C4 | C5 | C6 | O1 | 169.1° | 163.8° |
| C5 | C4 | H7 | H8 | 121.3° | 123.7° |
| C4 | C5 | H9 | H10 | 123.1° | 122.7° |
| C1 | C2 | N1 | C6 | 130.6° | 136.0° |
| C1 | C2 | N1 | N2 | 49.5° | 44.0° |
| C2 | C1 | H1 | H2 | 120.0° | 120.0° |
| C2 | C1 | H1 | H3 | 120.0° | 120.0° |
| C2 | C1 | H2 | H3 | 120.0° | 120.0° |
| C1 | C2 | C3 | H4 | 55.9° | 60.7° |
| C1 | C2 | C3 | H6 | 64.1° | 179.3° |
| C1 | C2 | C3 | H5 | 176.0° | 59.3° |
| C1 | C2 | C4 | H7 | 103.8° | 97.5° |
| C1 | C2 | C4 | H8 | 17.1° | 26.3° |
| C2 | N1 | C6 | C5 | 0.2° | 0.5° |
| C2 | N1 | C6 | N2 | 179.9° | 180.0° |
| C2 | N1 | C6 | O1 | 180.0° | 179.6° |
| C2 | N1 | N2 | C7 | 123.2° | 104.9° |
| N1 | C2 | C1 | H1 | 57.6° | 58.5° |
| N1 | C2 | C1 | H2 | 177.7° | 178.5° |
| N1 | C2 | C1 | H3 | 62.3° | 61.5° |
| N1 | C2 | C3 | H4 | 67.5° | 177.4° |
| N1 | C2 | C3 | H6 | 172.4° | 57.3° |
| N1 | C2 | C3 | H5 | 52.5° | 62.6° |
| N1 | C2 | C4 | H7 | 136.5° | 143.6° |
| N1 | C2 | C4 | H8 | 102.6° | 92.7° |
| C2 | N1 | N2 | H11 | 1.5° | 74.9° |
| C5 | C6 | N1 | O1 | 179.8° | 180.0° |
| C5 | C6 | N1 | N2 | 179.9° | 179.5° |
| C6 | C5 | C4 | H7 | 136.4° | 142.9° |
| C6 | C5 | C4 | H8 | 102.7° | 93.4° |
| C6 | C5 | H9 | H10 | 123.1° | 122.7° |
| C6 | N1 | N2 | C7 | 57.0° | 75.0° |
| N1 | C6 | C5 | H9 | 108.2° | 102.4° |
| N1 | C6 | C5 | H10 | 129.7° | 134.9° |
| C6 | N1 | N2 | H11 | 178.6° | 105.1° |
| N2 | N1 | C6 | O1 | 0.1° | 0.4° |
| N1 | N2 | C7 | H11 | 121.6° | 179.9° |
| N1 | N2 | C7 | N3 | 4.6° | 0.0° |
| N1 | N2 | C7 | C20 | 175.2° | 180.0° |
| O1 | C6 | C5 | H9 | 72.0° | 77.6° |
| O1 | C6 | C5 | H10 | 50.1° | 45.1° |
| N2 | C7 | N3 | C20 | 179.8° | 180.0° |
| N2 | C7 | N3 | C8 | 179.8° | 180.0° |
| N2 | C7 | C20 | C19 | 0.1° | 0.1° |
| N2 | C7 | C20 | C9 | 179.7° | 180.0° |
| C17 | C18 | C19 | H23 | 180.0° | 179.6° |
| C18 | C17 | C16 | H22 | 180.0° | 179.9° |
| C17 | C18 | C19 | C20 | 179.8° | 180.0° |
| C17 | C18 | C19 | C10 | 0.1° | 0.1° |
| C18 | C17 | C16 | C11 | 0.4° | 0.0° |
| C18 | C17 | C16 | H21 | 179.5° | 179.9° |
| C19 | C18 | C17 | C16 | 0.2° | 0.1° |
| C18 | C19 | C20 | C7 | 0.1° | 0.1° |
| C18 | C19 | C20 | C10 | 179.9° | 179.9° |
| C18 | C19 | C20 | C9 | 179.9° | 180.0° |
| C18 | C19 | C10 | C11 | 0.2° | 0.0° |
| C18 | C19 | C10 | N5 | 179.9° | 180.0° |
| C19 | C18 | C17 | H22 | 179.8° | 180.0° |
| C17 | C16 | C11 | H21 | 180.0° | 180.0° |
| C17 | C16 | C11 | C10 | 0.5° | 0.0° |
| C17 | C16 | C11 | N6 | 179.5° | 180.0° |
| C16 | C17 | C18 | H23 | 179.8° | 179.7° |
| N3 | C7 | C20 | C19 | 179.9° | 179.9° |
| N3 | C7 | C20 | C9 | 0.1° | 0.0° |
| C7 | N3 | C8 | N4 | 0.1° | 0.0° |
| C7 | N3 | C8 | H12 | 179.9° | 180.0° |
| N3 | C7 | N2 | H11 | 117.1° | 179.9° |
| C20 | C7 | N3 | C8 | 0.1° | 0.0° |
| C7 | C20 | C19 | C9 | 179.8° | 179.9° |
| C7 | C20 | C19 | C10 | 180.0° | 180.0° |
| C7 | C20 | C9 | N4 | 0.2° | 0.0° |
| C7 | C20 | C9 | N5 | 180.0° | 180.0° |
| C20 | C7 | N2 | H11 | 63.1° | 0.1° |
| N3 | C8 | N4 | H12 | 180.0° | 180.0° |
| N3 | C8 | N4 | C9 | 0.0° | 0.0° |
| C20 | C19 | C10 | C11 | 179.7° | 180.0° |
| C20 | C19 | C10 | N5 | 0.2° | 0.1° |
| C19 | C20 | C9 | N4 | 179.9° | 180.0° |
| C19 | C20 | C9 | N5 | 0.2° | 0.0° |
| C20 | C19 | C18 | H23 | 0.2° | 0.4° |
| C10 | C19 | C20 | C9 | 0.2° | 0.1° |
| C19 | C10 | C11 | C16 | 0.4° | 0.0° |
| C19 | C10 | C11 | N5 | 179.9° | 180.0° |
| C19 | C10 | C11 | N6 | 179.5° | 180.0° |
| C19 | C10 | N5 | C9 | 0.1° | 0.1° |
| C10 | C19 | C18 | H23 | 179.9° | 179.7° |
| C19 | C10 | N5 | H13 | 179.9° | 180.0° |
| C20 | C9 | N5 | C10 | 0.0° | 0.0° |
| C20 | C9 | N4 | C8 | 0.2° | 0.0° |
| C20 | C9 | N4 | N5 | 179.7° | 180.0° |
| C20 | C9 | N5 | H13 | 180.0° | 179.9° |
| C16 | C11 | C10 | N6 | 179.1° | 179.9° |
| C16 | C11 | C10 | N5 | 179.7° | 180.0° |
| C16 | C11 | N6 | C12 | 3.7° | 24.9° |
| C11 | C16 | C17 | H22 | 179.6° | 180.0° |
| C16 | C11 | N6 | H14 | 176.3° | 155.2° |
| C11 | C10 | N5 | C9 | 179.8° | 180.0° |
| C10 | C11 | N6 | C12 | 175.3° | 155.2° |
| C10 | C11 | C16 | H21 | 179.4° | 180.0° |
| C11 | C10 | N5 | H13 | 0.2° | 0.1° |
| C10 | C11 | N6 | H14 | 4.7° | 24.8° |
| N5 | C10 | C11 | N6 | 0.6° | 0.1° |
| C10 | N5 | C9 | N4 | 179.8° | 180.0° |
| C10 | N5 | C9 | H13 | 180.0° | 179.9° |
| C8 | N4 | C9 | N5 | 179.9° | 180.0° |
| C11 | N6 | C12 | O2 | 0.9° | 5.6° |
| C11 | N6 | C12 | H14 | 180.0° | 179.9° |
| C11 | N6 | C12 | N7 | 179.4° | 174.4° |
| N6 | C11 | C16 | H21 | 0.5° | 0.0° |
| C9 | N4 | C8 | H12 | 179.9° | 180.0° |
| N4 | C9 | N5 | H13 | 0.2° | 0.1° |
| O2 | C12 | N6 | N7 | 179.7° | 180.0° |
| O2 | C12 | N7 | C13 | 0.0° | 0.0° |
| O2 | C12 | N6 | H14 | 179.1° | 174.4° |
| O2 | C12 | N7 | H15 | 180.0° | 180.0° |
| N6 | C12 | N7 | C13 | 179.7° | 180.0° |
| N6 | C12 | N7 | H15 | 0.3° | 0.0° |
| C12 | N7 | C13 | H15 | 180.0° | 180.0° |
| C12 | N7 | C13 | C15 | 76.4° | 155.0° |
| C12 | N7 | C13 | C14 | 144.7° | 136.4° |
| C12 | N7 | C13 | H16 | 69.7° | 9.3° |
| N7 | C12 | N6 | H14 | 0.6° | 5.7° |
| N7 | C13 | C15 | C14 | 107.3° | 107.5° |
| N7 | C13 | C15 | H16 | 146.7° | 145.0° |
| N7 | C13 | C14 | H16 | 146.2° | 145.0° |
| N7 | C13 | C15 | H19 | 143.2° | 145.0° |
| N7 | C13 | C15 | H20 | 2.3° | 0.0° |
| N7 | C13 | C14 | H18 | 1.7° | 0.0° |
| N7 | C13 | C14 | H17 | 142.7° | 145.0° |
| C15 | C13 | C14 | H16 | 106.0° | 107.5° |
| C13 | C15 | C14 | H19 | 109.5° | 107.5° |
| C13 | C15 | C14 | H20 | 109.5° | 107.5° |
| C13 | C15 | H19 | H20 | 144.6° | 145.7° |
| C15 | C13 | C14 | H18 | 109.5° | 107.4° |
| C15 | C13 | C14 | H17 | 109.5° | 107.5° |
| C15 | C13 | N7 | H15 | 103.6° | 25.0° |
| C13 | C14 | H18 | H17 | 144.6° | 145.7° |
| C14 | C13 | N7 | H15 | 35.3° | 43.7° |
| C14 | C15 | H19 | H20 | 144.6° | 145.7° |
| C15 | C14 | H18 | H17 | 144.6° | 145.7° |
| H16 | C13 | C15 | H19 | 3.4° | 0.0° |
| H16 | C13 | C15 | H20 | 144.4° | 145.0° |
| H16 | C13 | C14 | H18 | 144.4° | 145.1° |
| H16 | C13 | C14 | H17 | 3.5° | 0.0° |
| H16 | C13 | N7 | H15 | 110.3° | 170.7° |
| H23 | C18 | C17 | H22 | 0.2° | 0.3° |
| H22 | C17 | C16 | H21 | 0.5° | 0.0° |
| H19 | C15 | C14 | H18 | 141.0° | 145.0° |
| H19 | C15 | C14 | H17 | 0.0° | 0.0° |
| H20 | C15 | C14 | H18 | 0.0° | 0.0° |
| H20 | C15 | C14 | H17 | 140.9° | 145.0° |
| H1 | C1 | H2 | H3 | 120.0° | 120.0° |
| H4 | C3 | H6 | H5 | 120.0° | 120.0° |
| H7 | C4 | C5 | H9 | 17.4° | 24.3° |
| H7 | C4 | C5 | H10 | 104.7° | 98.4° |
| H8 | C4 | C5 | H9 | 138.3° | 148.0° |
| H8 | C4 | C5 | H10 | 16.2° | 25.3° |
