A1AV4
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C18 | O | sing | 1.44Å | 1.45Å | |
| C18 | C16 | sing | 1.54Å | 1.57Å | |
| O | C17 | sing | 1.44Å | 1.45Å | |
| C16 | C17 | sing | 1.54Å | 1.55Å | |
| C16 | N4 | sing | 1.47Å | 1.51Å | |
| C13 | N4 | sing | 1.47Å | 1.51Å | |
| C13 | C12 | sing | 1.53Å | 1.53Å | |
| N4 | C14 | sing | 1.47Å | 1.51Å | |
| C12 | C11 | sing | 1.53Å | 1.54Å | |
| C14 | C15 | sing | 1.53Å | 1.52Å | |
| CL | C | sing | 1.74Å | 1.73Å | |
| C11 | C15 | sing | 1.53Å | 1.53Å | |
| C11 | C1 | sing | 1.51Å | 1.52Å | |
| C | C1 | doub | 1.39Å | 1.40Å | Aromatic |
| C | C5 | sing | 1.37Å | 1.39Å | Aromatic |
| C1 | C2 | sing | 1.37Å | 1.41Å | Aromatic |
| C5 | C4 | doub | 1.40Å | 1.39Å | Aromatic |
| C2 | C3 | doub | 1.39Å | 1.39Å | Aromatic |
| C4 | C3 | sing | 1.41Å | 1.40Å | Aromatic |
| C4 | C6 | sing | 1.42Å | 1.42Å | Aromatic |
| C3 | N1 | sing | 1.37Å | 1.39Å | Aromatic |
| C9 | N3 | doub | 1.31Å | 1.33Å | Aromatic |
| C9 | C7 | sing | 1.40Å | 1.40Å | Aromatic |
| C6 | N | doub | 1.30Å | 1.31Å | Aromatic |
| N3 | N2 | sing | 1.40Å | 1.35Å | Aromatic |
| N1 | C7 | sing | 1.41Å | 1.42Å | |
| N1 | N | sing | 1.40Å | 1.38Å | Aromatic |
| C7 | C8 | doub | 1.36Å | 1.36Å | Aromatic |
| N2 | C8 | sing | 1.35Å | 1.34Å | Aromatic |
| N2 | C10 | sing | 1.46Å | 1.46Å | |
| C10 | H6 | sing | 1.09Å | 1.10Å | |
| C10 | H7 | sing | 1.09Å | 1.10Å | |
| C10 | H8 | sing | 1.09Å | 1.10Å | |
| C12 | H11 | sing | 1.09Å | 1.10Å | |
| C12 | H10 | sing | 1.09Å | 1.10Å | |
| C11 | H9 | sing | 1.09Å | 1.10Å | |
| C14 | H15 | sing | 1.09Å | 1.10Å | |
| C14 | H14 | sing | 1.09Å | 1.10Å | |
| C16 | H18 | sing | 1.09Å | 1.10Å | |
| C17 | H20 | sing | 1.09Å | 1.10Å | |
| C17 | H19 | sing | 1.09Å | 1.10Å | |
| C18 | H21 | sing | 1.09Å | 1.10Å | |
| C18 | H22 | sing | 1.09Å | 1.10Å | |
| C5 | H2 | sing | 1.08Å | 1.08Å | |
| C6 | H3 | sing | 1.08Å | 1.08Å | |
| C9 | H5 | sing | 1.08Å | 1.08Å | |
| C8 | H4 | sing | 1.08Å | 1.08Å | |
| C2 | H1 | sing | 1.08Å | 1.08Å | |
| C15 | H16 | sing | 1.09Å | 1.10Å | |
| C15 | H17 | sing | 1.09Å | 1.10Å | |
| N4 | H | sing | 1.01Å | 1.00Å | |
| C13 | H13 | sing | 1.09Å | 1.10Å | |
| C13 | H12 | sing | 1.09Å | 1.10Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| O | C18 | C16 | 91.6° | 85.5° |
| C18 | O | C17 | 90.8° | 93.3° |
| O | C18 | H21 | 113.7° | 113.8° |
| O | C18 | H22 | 113.7° | 113.8° |
| C18 | C16 | C17 | 82.9° | 85.8° |
| C18 | C16 | N4 | 115.5° | 113.8° |
| C18 | C16 | H18 | 113.0° | 113.9° |
| C16 | C18 | H21 | 113.8° | 113.9° |
| C16 | C18 | H22 | 113.7° | 113.9° |
| O | C17 | C16 | 92.5° | 85.5° |
| O | C17 | H20 | 113.5° | 113.8° |
| O | C17 | H19 | 113.5° | 114.0° |
| C17 | C16 | N4 | 114.3° | 113.8° |
| C17 | C16 | H18 | 113.4° | 113.8° |
| C16 | C17 | H20 | 113.5° | 113.9° |
| C16 | C17 | H19 | 113.5° | 113.9° |
| C16 | N4 | C13 | 108.6° | 109.4° |
| C16 | N4 | C14 | 108.2° | 109.4° |
| N4 | C16 | H18 | 114.1° | 113.0° |
| C16 | N4 | H | 109.9° | 109.4° |
| N4 | C13 | C12 | 109.9° | 109.6° |
| C13 | N4 | C14 | 110.3° | 109.9° |
| C13 | N4 | H | 109.9° | 109.4° |
| N4 | C13 | H13 | 109.4° | 109.5° |
| N4 | C13 | H12 | 109.3° | 109.4° |
| C13 | C12 | C11 | 111.3° | 109.3° |
| C13 | C12 | H11 | 109.0° | 109.5° |
| C13 | C12 | H10 | 109.0° | 109.5° |
| C12 | C13 | H13 | 109.3° | 109.5° |
| C12 | C13 | H12 | 109.4° | 109.5° |
| N4 | C14 | C15 | 108.9° | 109.6° |
| N4 | C14 | H15 | 109.6° | 109.5° |
| N4 | C14 | H14 | 109.6° | 109.5° |
| C14 | N4 | H | 109.9° | 109.4° |
| C12 | C11 | C15 | 109.1° | 109.1° |
| C12 | C11 | C1 | 112.0° | 109.5° |
| C11 | C12 | H11 | 109.0° | 109.6° |
| C11 | C12 | H10 | 109.0° | 109.5° |
| C12 | C11 | H9 | 106.8° | 109.5° |
| C14 | C15 | C11 | 109.3° | 109.3° |
| C15 | C14 | H15 | 109.6° | 109.4° |
| C15 | C14 | H14 | 109.6° | 109.5° |
| C14 | C15 | H16 | 109.5° | 109.5° |
| C14 | C15 | H17 | 109.5° | 109.5° |
| CL | C | C1 | 119.6° | 119.7° |
| CL | C | C5 | 117.5° | 119.7° |
| C15 | C11 | C1 | 114.6° | 109.6° |
| C15 | C11 | H9 | 106.9° | 109.5° |
| C11 | C15 | H16 | 109.5° | 109.5° |
| C11 | C15 | H17 | 109.5° | 109.5° |
| C11 | C1 | C | 121.3° | 119.7° |
| C11 | C1 | C2 | 120.7° | 119.6° |
| C1 | C11 | H9 | 107.0° | 109.6° |
| C1 | C | C5 | 122.9° | 120.7° |
| C | C1 | C2 | 117.6° | 120.7° |
| C | C5 | C4 | 119.3° | 119.7° |
| C | C5 | H2 | 120.4° | 120.2° |
| C1 | C2 | C3 | 119.9° | 119.9° |
| C1 | C2 | H1 | 120.0° | 120.0° |
| C5 | C4 | C3 | 118.8° | 119.5° |
| C5 | C4 | C6 | 136.3° | 133.7° |
| C4 | C5 | H2 | 120.3° | 120.2° |
| C2 | C3 | C4 | 121.4° | 119.6° |
| C2 | C3 | N1 | 132.6° | 133.9° |
| C3 | C2 | H1 | 120.1° | 120.1° |
| C3 | C4 | C6 | 104.8° | 106.9° |
| C4 | C3 | N1 | 106.0° | 106.5° |
| C4 | C6 | N | 112.3° | 108.7° |
| C4 | C6 | H3 | 123.8° | 125.7° |
| C3 | N1 | C7 | 130.2° | 126.0° |
| C3 | N1 | N | 111.1° | 108.1° |
| N3 | C9 | C7 | 111.0° | 108.2° |
| C9 | N3 | N2 | 104.5° | 108.4° |
| N3 | C9 | H5 | 124.5° | 125.9° |
| C9 | C7 | N1 | 127.6° | 126.1° |
| C9 | C7 | C8 | 105.6° | 107.8° |
| C7 | C9 | H5 | 124.5° | 125.9° |
| C6 | N | N1 | 105.9° | 109.8° |
| N | C6 | H3 | 123.9° | 125.6° |
| N3 | N2 | C8 | 112.4° | 108.0° |
| N3 | N2 | C10 | 120.0° | 126.0° |
| C7 | N1 | N | 117.7° | 125.9° |
| N1 | C7 | C8 | 126.7° | 126.1° |
| C7 | C8 | N2 | 106.5° | 107.7° |
| C7 | C8 | H4 | 126.8° | 126.2° |
| C8 | N2 | C10 | 127.6° | 126.0° |
| N2 | C8 | H4 | 126.7° | 126.2° |
| N2 | C10 | H6 | 109.5° | 109.5° |
| N2 | C10 | H7 | 109.5° | 109.5° |
| N2 | C10 | H8 | 109.4° | 109.5° |
| H6 | C10 | H7 | 109.5° | 109.4° |
| H6 | C10 | H8 | 109.5° | 109.4° |
| H7 | C10 | H8 | 109.5° | 109.5° |
| H11 | C12 | H10 | 109.5° | 109.5° |
| H15 | C14 | H14 | 109.4° | 109.5° |
| H20 | C17 | H19 | 109.5° | 113.0° |
| H21 | C18 | H22 | 109.5° | 113.1° |
| H16 | C15 | H17 | 109.5° | 109.5° |
| H13 | C13 | H12 | 109.5° | 109.4° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| O | C18 | C16 | H21 | 116.9° | 114.1° |
| O | C18 | C16 | H22 | 116.9° | 114.1° |
| O | C18 | C16 | C17 | 10.8° | 22.6° |
| O | C18 | C16 | N4 | 102.8° | 136.8° |
| O | C18 | C16 | H18 | 123.3° | 91.7° |
| C18 | O | C17 | H20 | 128.7° | 138.4° |
| C18 | O | C17 | H19 | 105.5° | 90.0° |
| O | C18 | H21 | H22 | 128.4° | 132.0° |
| C18 | C16 | C17 | N4 | 114.8° | 114.2° |
| C18 | C16 | C17 | H18 | 112.1° | 114.3° |
| C18 | C16 | N4 | H18 | 133.4° | 132.0° |
| C18 | C16 | N4 | C13 | 69.9° | 83.4° |
| C18 | C16 | N4 | C14 | 170.4° | 156.2° |
| C18 | C16 | C17 | H20 | 127.9° | 136.7° |
| C18 | C16 | C17 | H19 | 106.3° | 91.7° |
| C16 | C18 | H21 | H22 | 128.5° | 132.1° |
| C18 | C16 | N4 | H | 50.4° | 36.3° |
| O | C17 | C16 | H20 | 117.1° | 114.1° |
| O | C17 | C16 | H19 | 117.1° | 114.3° |
| O | C17 | C16 | N4 | 104.0° | 136.8° |
| O | C17 | C16 | H18 | 122.8° | 91.7° |
| O | C17 | H20 | H19 | 128.0° | 132.1° |
| C17 | O | C18 | H21 | 105.5° | 90.0° |
| C17 | O | C18 | H22 | 128.3° | 138.4° |
| C17 | C16 | N4 | H18 | 132.9° | 131.9° |
| C17 | C16 | N4 | C13 | 163.6° | 179.6° |
| C17 | C16 | N4 | C14 | 76.7° | 60.0° |
| C16 | C17 | H20 | H19 | 128.0° | 132.0° |
| C17 | C16 | C18 | H21 | 106.1° | 91.5° |
| C17 | C16 | C18 | H22 | 127.6° | 136.7° |
| C17 | C16 | N4 | H | 43.3° | 59.8° |
| C16 | N4 | C13 | C14 | 118.4° | 120.1° |
| C16 | N4 | C13 | H | 120.3° | 119.8° |
| C16 | N4 | C13 | C12 | 177.1° | 176.7° |
| C16 | N4 | C14 | H | 120.0° | 119.8° |
| C16 | N4 | C14 | C15 | 179.0° | 176.8° |
| C16 | N4 | C14 | H15 | 59.1° | 63.3° |
| C16 | N4 | C14 | H14 | 61.0° | 56.7° |
| N4 | C16 | C17 | H20 | 13.1° | 109.1° |
| N4 | C16 | C17 | H19 | 138.9° | 22.5° |
| N4 | C16 | C18 | H21 | 140.3° | 22.7° |
| N4 | C16 | C18 | H22 | 14.0° | 109.1° |
| C16 | N4 | C13 | H13 | 57.1° | 56.7° |
| C16 | N4 | C13 | H12 | 62.8° | 63.2° |
| N4 | C13 | C12 | H13 | 120.1° | 120.1° |
| N4 | C13 | C12 | H12 | 120.0° | 120.0° |
| C13 | N4 | C14 | H | 121.4° | 120.1° |
| N4 | C13 | C12 | C11 | 55.8° | 59.9° |
| C13 | N4 | C14 | C15 | 62.4° | 63.1° |
| N4 | C13 | C12 | H11 | 176.1° | 60.0° |
| N4 | C13 | C12 | H10 | 64.4° | 179.9° |
| C13 | N4 | C14 | H15 | 177.7° | 56.8° |
| C13 | N4 | C14 | H14 | 57.6° | 176.8° |
| C13 | N4 | C16 | H18 | 63.5° | 48.6° |
| N4 | C13 | H13 | H12 | 119.8° | 119.9° |
| C12 | C13 | N4 | C14 | 58.8° | 63.2° |
| C13 | C12 | C11 | H11 | 120.3° | 120.0° |
| C13 | C12 | C11 | H10 | 120.3° | 120.0° |
| C13 | C12 | C11 | C15 | 56.0° | 56.9° |
| C13 | C12 | C11 | C1 | 176.0° | 176.8° |
| C13 | C12 | H11 | H10 | 119.2° | 120.1° |
| C13 | C12 | C11 | H9 | 59.2° | 63.0° |
| C12 | C13 | N4 | H | 62.6° | 57.0° |
| C12 | C13 | H13 | H12 | 119.8° | 119.9° |
| N4 | C14 | C15 | H15 | 119.9° | 120.0° |
| N4 | C14 | C15 | H14 | 119.9° | 120.0° |
| N4 | C14 | C15 | C11 | 62.4° | 59.9° |
| N4 | C14 | H15 | H14 | 120.2° | 120.0° |
| C14 | N4 | C16 | H18 | 56.1° | 71.8° |
| N4 | C14 | C15 | H16 | 57.6° | 179.9° |
| N4 | C14 | C15 | H17 | 177.6° | 60.0° |
| C14 | N4 | C13 | H13 | 61.3° | 176.8° |
| C14 | N4 | C13 | H12 | 178.8° | 56.9° |
| C12 | C11 | C15 | C14 | 59.0° | 56.9° |
| C12 | C11 | C15 | C1 | 126.5° | 119.9° |
| C12 | C11 | C15 | H9 | 115.2° | 119.9° |
| C12 | C11 | C1 | H9 | 116.7° | 120.2° |
| C12 | C11 | C1 | C | 75.5° | 120.0° |
| C12 | C11 | C1 | C2 | 97.6° | 60.3° |
| C11 | C12 | H11 | H10 | 119.2° | 120.1° |
| C12 | C11 | C15 | H16 | 61.0° | 176.9° |
| C12 | C11 | C15 | H17 | 179.0° | 63.0° |
| C11 | C12 | C13 | H13 | 64.2° | 180.0° |
| C11 | C12 | C13 | H12 | 175.9° | 60.1° |
| C14 | C15 | C11 | H16 | 120.0° | 120.0° |
| C14 | C15 | C11 | H17 | 120.0° | 119.9° |
| C14 | C15 | C11 | C1 | 174.5° | 176.8° |
| C14 | C15 | C11 | H9 | 56.2° | 63.0° |
| C15 | C14 | H15 | H14 | 120.3° | 119.9° |
| C14 | C15 | H16 | H17 | 120.1° | 120.1° |
| C15 | C14 | N4 | H | 59.0° | 57.0° |
| CL | C | C1 | C11 | 7.5° | 0.0° |
| CL | C | C1 | C5 | 178.4° | 179.7° |
| CL | C | C1 | C2 | 179.2° | 179.7° |
| CL | C | C5 | C4 | 178.1° | 180.0° |
| CL | C | C5 | H2 | 2.0° | 0.0° |
| C15 | C11 | C1 | H9 | 118.3° | 120.2° |
| C15 | C11 | C1 | C | 159.4° | 120.3° |
| C15 | C11 | C1 | C2 | 27.5° | 59.3° |
| C15 | C11 | C12 | H11 | 176.3° | 63.0° |
| C15 | C11 | C12 | H10 | 64.3° | 176.9° |
| C11 | C15 | C14 | H15 | 177.7° | 60.1° |
| C11 | C15 | C14 | H14 | 57.5° | 180.0° |
| C11 | C15 | H16 | H17 | 120.1° | 120.1° |
| C11 | C1 | C | C2 | 173.3° | 179.6° |
| C11 | C1 | C | C5 | 170.9° | 179.7° |
| C11 | C1 | C2 | C3 | 169.4° | 179.7° |
| C1 | C11 | C12 | H11 | 55.7° | 56.9° |
| C1 | C11 | C12 | H10 | 63.7° | 63.2° |
| C11 | C1 | C2 | H1 | 10.5° | 0.0° |
| C1 | C11 | C15 | H16 | 65.6° | 63.2° |
| C1 | C11 | C15 | H17 | 54.5° | 56.9° |
| C1 | C | C5 | C4 | 0.4° | 0.3° |
| C | C1 | C2 | C3 | 3.9° | 0.7° |
| C | C1 | C11 | H9 | 41.2° | 0.2° |
| C1 | C | C5 | H2 | 179.6° | 179.7° |
| C | C1 | C2 | H1 | 176.1° | 179.7° |
| C5 | C | C1 | C2 | 2.4° | 0.6° |
| C | C5 | C4 | H2 | 180.0° | 180.0° |
| C | C5 | C4 | C3 | 1.6° | 0.0° |
| C | C5 | C4 | C6 | 175.3° | 180.0° |
| C1 | C2 | C3 | H1 | 180.0° | 179.6° |
| C1 | C2 | C3 | C4 | 2.9° | 0.4° |
| C1 | C2 | C3 | N1 | 174.5° | 179.7° |
| C2 | C1 | C11 | H9 | 145.7° | 179.5° |
| C5 | C4 | C3 | C2 | 0.0° | 0.0° |
| C5 | C4 | C3 | C6 | 177.8° | 179.9° |
| C5 | C4 | C3 | N1 | 177.9° | 179.9° |
| C5 | C4 | C6 | N | 178.1° | 179.9° |
| C5 | C4 | C6 | H3 | 1.9° | 0.1° |
| C2 | C3 | C4 | N1 | 178.0° | 179.9° |
| C2 | C3 | C4 | C6 | 177.8° | 179.9° |
| C2 | C3 | N1 | C7 | 10.3° | 0.1° |
| C2 | C3 | N1 | N | 178.3° | 179.9° |
| C3 | C4 | C6 | N | 0.9° | 0.0° |
| C4 | C3 | N1 | C7 | 167.3° | 179.9° |
| C4 | C3 | N1 | N | 0.7° | 0.0° |
| C3 | C4 | C5 | H2 | 178.4° | 180.0° |
| C3 | C4 | C6 | H3 | 179.1° | 180.0° |
| C4 | C3 | C2 | H1 | 177.2° | 180.0° |
| C6 | C4 | C3 | N1 | 0.1° | 0.0° |
| C4 | C6 | N | H3 | 180.0° | 180.0° |
| C4 | C6 | N | N1 | 1.3° | 0.0° |
| C6 | C4 | C5 | H2 | 4.7° | 0.0° |
| C3 | N1 | C7 | C9 | 12.0° | 34.6° |
| C3 | N1 | N | C6 | 1.2° | 0.0° |
| C3 | N1 | C7 | N | 167.3° | 179.9° |
| C3 | N1 | C7 | C8 | 164.5° | 145.1° |
| N1 | C3 | C2 | H1 | 5.5° | 0.1° |
| N3 | C9 | C7 | H5 | 180.0° | 180.0° |
| N3 | C9 | C7 | N1 | 176.1° | 180.0° |
| N3 | C9 | C7 | C8 | 1.0° | 0.3° |
| C9 | N3 | N2 | C8 | 0.1° | 0.2° |
| C9 | N3 | N2 | C10 | 179.2° | 180.0° |
| C7 | C9 | N3 | N2 | 0.6° | 0.0° |
| C9 | C7 | N1 | C8 | 176.5° | 179.7° |
| C9 | C7 | N1 | N | 155.3° | 145.3° |
| C9 | C7 | C8 | N2 | 1.0° | 0.4° |
| C9 | C7 | C8 | H4 | 179.1° | 179.7° |
| C6 | N | N1 | C7 | 168.4° | 179.9° |
| N3 | N2 | C8 | C7 | 0.7° | 0.4° |
| N3 | N2 | C8 | C10 | 179.2° | 179.8° |
| N3 | N2 | C10 | H6 | 0.0° | 90.0° |
| N3 | N2 | C10 | H7 | 120.0° | 150.0° |
| N3 | N2 | C10 | H8 | 120.0° | 29.9° |
| N2 | N3 | C9 | H5 | 179.5° | 180.0° |
| N3 | N2 | C8 | H4 | 179.3° | 179.7° |
| N1 | C7 | C8 | N2 | 176.2° | 179.9° |
| N1 | C7 | C9 | H5 | 3.9° | 0.0° |
| N1 | C7 | C8 | H4 | 3.8° | 0.0° |
| N | N1 | C7 | C8 | 28.2° | 35.0° |
| N1 | N | C6 | H3 | 178.7° | 180.0° |
| C7 | C8 | N2 | H4 | 180.0° | 179.9° |
| C7 | C8 | N2 | C10 | 178.5° | 179.9° |
| C8 | C7 | C9 | H5 | 179.0° | 179.7° |
| C8 | N2 | C10 | H6 | 179.1° | 89.7° |
| C8 | N2 | C10 | H7 | 59.1° | 30.3° |
| C8 | N2 | C10 | H8 | 60.8° | 150.4° |
| N2 | C10 | H6 | H7 | 120.0° | 120.0° |
| N2 | C10 | H6 | H8 | 120.0° | 120.0° |
| N2 | C10 | H7 | H8 | 120.0° | 120.1° |
| C10 | N2 | C8 | H4 | 1.4° | 0.0° |
| H6 | C10 | H7 | H8 | 120.0° | 119.9° |
| H11 | C12 | C11 | H9 | 61.1° | 177.1° |
| H11 | C12 | C13 | H13 | 56.0° | 60.1° |
| H11 | C12 | C13 | H12 | 63.9° | 179.9° |
| H10 | C12 | C11 | H9 | 179.5° | 57.0° |
| H10 | C12 | C13 | H13 | 175.5° | 60.0° |
| H10 | C12 | C13 | H12 | 55.6° | 59.9° |
| H9 | C11 | C15 | H16 | 176.1° | 57.0° |
| H9 | C11 | C15 | H17 | 63.8° | 177.1° |
| H15 | C14 | C15 | H16 | 62.4° | 59.9° |
| H15 | C14 | C15 | H17 | 57.7° | 179.9° |
| H15 | C14 | N4 | H | 60.9° | 176.9° |
| H14 | C14 | C15 | H16 | 177.5° | 60.0° |
| H14 | C14 | C15 | H17 | 62.5° | 60.0° |
| H14 | C14 | N4 | H | 178.9° | 63.1° |
| H18 | C16 | C17 | H20 | 120.1° | 22.4° |
| H18 | C16 | C17 | H19 | 5.8° | 154.0° |
| H18 | C16 | C18 | H21 | 6.4° | 154.2° |
| H18 | C16 | C18 | H22 | 119.9° | 22.4° |
| H18 | C16 | N4 | H | 176.2° | 168.3° |
| H | N4 | C13 | H13 | 177.4° | 63.1° |
| H | N4 | C13 | H12 | 57.5° | 177.0° |
