A1BLC
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C18 | O3 | sing | 1.43Å | 1.42Å | |
| C18 | C17 | sing | 1.53Å | 1.51Å | |
| O3 | C19 | sing | 1.43Å | 1.42Å | |
| C17 | C16 | sing | 1.53Å | 1.52Å | |
| C19 | C20 | sing | 1.53Å | 1.51Å | |
| C16 | C20 | sing | 1.53Å | 1.52Å | |
| C16 | N5 | sing | 1.47Å | 1.47Å | |
| N5 | N4 | sing | 1.40Å | 1.38Å | Aromatic |
| N5 | C1 | sing | 1.35Å | 1.36Å | Aromatic |
| N4 | C4 | doub | 1.31Å | 1.34Å | Aromatic |
| N1 | C1 | sing | 1.38Å | 1.35Å | |
| C1 | C2 | doub | 1.39Å | 1.41Å | Aromatic |
| C4 | C2 | sing | 1.47Å | 1.42Å | Aromatic |
| C4 | C5 | sing | 1.48Å | 1.47Å | |
| C15 | N3 | doub | 1.31Å | 1.31Å | Aromatic |
| C15 | C5 | sing | 1.41Å | 1.40Å | Aromatic |
| N3 | C14 | sing | 1.34Å | 1.37Å | Aromatic |
| C2 | C3 | sing | 1.47Å | 1.48Å | |
| C5 | C6 | doub | 1.39Å | 1.37Å | Aromatic |
| C14 | C13 | doub | 1.40Å | 1.42Å | Aromatic |
| C14 | C7 | sing | 1.42Å | 1.41Å | Aromatic |
| C6 | C7 | sing | 1.41Å | 1.40Å | Aromatic |
| C3 | O1 | doub | 1.22Å | 1.23Å | |
| C3 | N2 | sing | 1.35Å | 1.33Å | |
| C13 | C10 | sing | 1.38Å | 1.37Å | Aromatic |
| C7 | C8 | doub | 1.40Å | 1.42Å | Aromatic |
| C10 | O2 | sing | 1.36Å | 1.37Å | |
| C10 | C9 | doub | 1.40Å | 1.41Å | Aromatic |
| C11 | O2 | sing | 1.43Å | 1.43Å | |
| C11 | C12 | sing | 1.53Å | 1.50Å | |
| C8 | C9 | sing | 1.36Å | 1.36Å | Aromatic |
| N1 | H1 | sing | 0.97Å | 1.00Å | |
| N1 | H2 | sing | 0.97Å | 1.00Å | |
| C6 | H3 | sing | 1.08Å | 1.08Å | |
| C8 | H4 | sing | 1.08Å | 1.08Å | |
| C13 | H5 | sing | 1.08Å | 1.08Å | |
| C15 | H6 | sing | 1.08Å | 1.08Å | |
| C17 | H7 | sing | 1.09Å | 1.10Å | |
| C17 | H8 | sing | 1.09Å | 1.10Å | |
| C20 | H9 | sing | 1.09Å | 1.10Å | |
| C20 | H10 | sing | 1.09Å | 1.10Å | |
| C11 | H11 | sing | 1.09Å | 1.10Å | |
| C11 | H12 | sing | 1.09Å | 1.10Å | |
| C12 | H13 | sing | 1.09Å | 1.10Å | |
| C12 | H14 | sing | 1.09Å | 1.10Å | |
| C12 | H15 | sing | 1.09Å | 1.10Å | |
| C16 | H16 | sing | 1.09Å | 1.10Å | |
| C18 | H17 | sing | 1.09Å | 1.10Å | |
| C18 | H18 | sing | 1.09Å | 1.10Å | |
| C19 | H19 | sing | 1.09Å | 1.10Å | |
| C19 | H20 | sing | 1.09Å | 1.10Å | |
| C9 | H21 | sing | 1.08Å | 1.08Å | |
| N2 | H22 | sing | 0.97Å | 1.00Å | |
| N2 | H23 | sing | 0.97Å | 1.00Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| O3 | C18 | C17 | 110.8° | 109.4° |
| C18 | O3 | C19 | 111.5° | 114.1° |
| O3 | C18 | H17 | 109.1° | 109.5° |
| O3 | C18 | H18 | 109.1° | 109.5° |
| C18 | C17 | C16 | 109.9° | 109.2° |
| C18 | C17 | H7 | 109.4° | 109.6° |
| C18 | C17 | H8 | 109.4° | 109.6° |
| C17 | C18 | H17 | 109.1° | 109.4° |
| C17 | C18 | H18 | 109.1° | 109.5° |
| O3 | C19 | C20 | 111.1° | 109.4° |
| O3 | C19 | H19 | 109.1° | 109.4° |
| O3 | C19 | H20 | 109.1° | 109.4° |
| C17 | C16 | C20 | 111.5° | 109.0° |
| C17 | C16 | N5 | 111.8° | 109.5° |
| C16 | C17 | H7 | 109.4° | 109.5° |
| C16 | C17 | H8 | 109.3° | 109.5° |
| C17 | C16 | H16 | 107.4° | 109.5° |
| C19 | C20 | C16 | 111.2° | 109.2° |
| C19 | C20 | H9 | 109.0° | 109.5° |
| C19 | C20 | H10 | 109.0° | 109.5° |
| C20 | C19 | H19 | 109.1° | 109.5° |
| C20 | C19 | H20 | 109.0° | 109.5° |
| C20 | C16 | N5 | 110.5° | 109.5° |
| C16 | C20 | H9 | 109.0° | 109.5° |
| C16 | C20 | H10 | 109.1° | 109.6° |
| C20 | C16 | H16 | 107.4° | 109.6° |
| C16 | N5 | N4 | 121.4° | 125.2° |
| C16 | N5 | C1 | 127.6° | 125.1° |
| N5 | C16 | H16 | 108.0° | 109.6° |
| N4 | N5 | C1 | 111.0° | 109.7° |
| N5 | N4 | C4 | 107.2° | 109.4° |
| N5 | C1 | N1 | 123.5° | 126.2° |
| N5 | C1 | C2 | 106.8° | 107.6° |
| N4 | C4 | C2 | 109.6° | 107.1° |
| N4 | C4 | C5 | 118.2° | 126.4° |
| N1 | C1 | C2 | 129.7° | 126.2° |
| C1 | N1 | H1 | 109.5° | 120.0° |
| C1 | N1 | H2 | 109.5° | 120.0° |
| C1 | C2 | C4 | 105.5° | 106.2° |
| C1 | C2 | C3 | 120.2° | 126.9° |
| C2 | C4 | C5 | 132.2° | 126.5° |
| C4 | C2 | C3 | 134.2° | 126.9° |
| C4 | C5 | C15 | 121.2° | 120.2° |
| C4 | C5 | C6 | 121.8° | 120.3° |
| N3 | C15 | C5 | 125.2° | 121.5° |
| C15 | N3 | C14 | 118.1° | 121.8° |
| N3 | C15 | H6 | 117.4° | 119.3° |
| C15 | C5 | C6 | 116.9° | 119.5° |
| C5 | C15 | H6 | 117.4° | 119.2° |
| N3 | C14 | C13 | 119.2° | 120.8° |
| N3 | C14 | C7 | 121.0° | 120.1° |
| C2 | C3 | O1 | 119.1° | 120.0° |
| C2 | C3 | N2 | 118.6° | 120.0° |
| C5 | C6 | C7 | 120.4° | 118.1° |
| C5 | C6 | H3 | 119.8° | 121.0° |
| C13 | C14 | C7 | 119.8° | 119.1° |
| C14 | C13 | C10 | 119.3° | 119.6° |
| C14 | C13 | H5 | 120.3° | 120.2° |
| C14 | C7 | C6 | 118.3° | 119.1° |
| C14 | C7 | C8 | 119.1° | 119.8° |
| C6 | C7 | C8 | 122.6° | 121.1° |
| C7 | C6 | H3 | 119.8° | 121.0° |
| O1 | C3 | N2 | 122.2° | 120.0° |
| C3 | N2 | H22 | 120.0° | 120.0° |
| C3 | N2 | H23 | 120.0° | 120.0° |
| C13 | C10 | O2 | 125.1° | 119.6° |
| C13 | C10 | C9 | 121.1° | 120.8° |
| C10 | C13 | H5 | 120.4° | 120.2° |
| C7 | C8 | C9 | 120.5° | 119.8° |
| C7 | C8 | H4 | 119.8° | 120.1° |
| O2 | C10 | C9 | 113.9° | 119.6° |
| C10 | O2 | C11 | 119.0° | 117.0° |
| C10 | C9 | C8 | 120.1° | 120.8° |
| C10 | C9 | H21 | 119.9° | 119.6° |
| O2 | C11 | C12 | 107.1° | 109.5° |
| O2 | C11 | H11 | 110.1° | 109.4° |
| O2 | C11 | H12 | 110.0° | 109.4° |
| C12 | C11 | H11 | 110.1° | 109.5° |
| C12 | C11 | H12 | 110.1° | 109.5° |
| C11 | C12 | H13 | 109.5° | 109.5° |
| C11 | C12 | H14 | 109.5° | 109.5° |
| C11 | C12 | H15 | 109.5° | 109.5° |
| C9 | C8 | H4 | 119.8° | 120.0° |
| C8 | C9 | H21 | 119.9° | 119.6° |
| H1 | N1 | H2 | 109.5° | 120.0° |
| H7 | C17 | H8 | 109.5° | 109.5° |
| H9 | C20 | H10 | 109.5° | 109.5° |
| H11 | C11 | H12 | 109.5° | 109.4° |
| H13 | C12 | H14 | 109.5° | 109.5° |
| H13 | C12 | H15 | 109.4° | 109.4° |
| H14 | C12 | H15 | 109.5° | 109.4° |
| H17 | C18 | H18 | 109.5° | 109.5° |
| H19 | C19 | H20 | 109.5° | 109.5° |
| H22 | N2 | H23 | 120.0° | 120.0° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| O3 | C18 | C17 | H17 | 120.2° | 120.0° |
| O3 | C18 | C17 | H18 | 120.2° | 120.0° |
| O3 | C18 | C17 | C16 | 56.9° | 57.6° |
| C18 | O3 | C19 | C20 | 61.7° | 61.2° |
| O3 | C18 | C17 | H7 | 176.9° | 62.3° |
| O3 | C18 | C17 | H8 | 63.2° | 177.6° |
| O3 | C18 | H17 | H18 | 119.4° | 120.1° |
| C18 | O3 | C19 | H19 | 178.1° | 58.8° |
| C18 | O3 | C19 | H20 | 58.5° | 178.8° |
| C17 | C18 | O3 | C19 | 63.6° | 61.2° |
| C18 | C17 | C16 | H7 | 120.1° | 120.0° |
| C18 | C17 | C16 | H8 | 120.1° | 120.0° |
| C18 | C17 | C16 | C20 | 49.8° | 57.0° |
| C18 | C17 | C16 | N5 | 174.0° | 176.8° |
| C18 | C17 | H7 | H8 | 119.8° | 120.2° |
| C18 | C17 | C16 | H16 | 67.6° | 62.9° |
| C17 | C18 | H17 | H18 | 119.4° | 120.0° |
| O3 | C19 | C20 | H19 | 120.3° | 120.0° |
| O3 | C19 | C20 | H20 | 120.3° | 120.0° |
| O3 | C19 | C20 | C16 | 53.7° | 57.6° |
| O3 | C19 | C20 | H9 | 66.5° | 177.6° |
| O3 | C19 | C20 | H10 | 174.0° | 62.4° |
| C19 | O3 | C18 | H17 | 56.6° | 178.9° |
| C19 | O3 | C18 | H18 | 176.2° | 58.8° |
| O3 | C19 | H19 | H20 | 119.3° | 119.9° |
| C17 | C16 | C20 | C19 | 48.5° | 57.0° |
| C17 | C16 | C20 | N5 | 125.0° | 119.8° |
| C17 | C16 | C20 | H16 | 117.4° | 119.8° |
| C17 | C16 | N5 | H16 | 117.9° | 120.2° |
| C17 | C16 | N5 | N4 | 43.7° | 60.0° |
| C17 | C16 | N5 | C1 | 137.1° | 119.7° |
| C16 | C17 | H7 | H8 | 119.8° | 120.1° |
| C17 | C16 | C20 | H9 | 71.7° | 176.9° |
| C17 | C16 | C20 | H10 | 168.8° | 63.0° |
| C16 | C17 | C18 | H17 | 63.4° | 177.6° |
| C16 | C17 | C18 | H18 | 177.1° | 62.4° |
| C19 | C20 | C16 | H9 | 120.2° | 119.9° |
| C19 | C20 | C16 | H10 | 120.3° | 120.0° |
| C19 | C20 | C16 | N5 | 173.5° | 176.8° |
| C19 | C20 | H9 | H10 | 119.2° | 120.1° |
| C19 | C20 | C16 | H16 | 68.9° | 62.9° |
| C20 | C19 | H19 | H20 | 119.2° | 120.1° |
| C20 | C16 | N5 | H16 | 117.2° | 120.3° |
| C20 | C16 | N5 | N4 | 81.1° | 59.5° |
| C20 | C16 | N5 | C1 | 98.0° | 120.8° |
| C20 | C16 | C17 | H7 | 169.8° | 63.0° |
| C20 | C16 | C17 | H8 | 70.3° | 177.0° |
| C16 | C20 | H9 | H10 | 119.2° | 120.2° |
| C16 | C20 | C19 | H19 | 174.0° | 62.3° |
| C16 | C20 | C19 | H20 | 66.5° | 177.6° |
| C16 | N5 | N4 | C1 | 179.3° | 179.8° |
| C16 | N5 | N4 | C4 | 179.7° | 180.0° |
| C16 | N5 | C1 | N1 | 0.7° | 0.2° |
| C16 | N5 | C1 | C2 | 179.5° | 179.9° |
| N5 | C16 | C17 | H7 | 65.9° | 56.9° |
| N5 | C16 | C17 | H8 | 53.9° | 63.2° |
| N5 | C16 | C20 | H9 | 53.3° | 63.3° |
| N5 | C16 | C20 | H10 | 66.2° | 56.9° |
| N4 | N5 | C1 | N1 | 178.5° | 180.0° |
| N4 | N5 | C1 | C2 | 1.2° | 0.4° |
| N5 | N4 | C4 | C2 | 0.4° | 0.0° |
| N5 | N4 | C4 | C5 | 177.5° | 179.8° |
| N4 | N5 | C16 | H16 | 161.7° | 179.8° |
| C1 | N5 | N4 | C4 | 1.0° | 0.3° |
| N5 | C1 | N1 | C2 | 179.7° | 179.6° |
| N5 | C1 | C2 | C4 | 0.9° | 0.3° |
| N5 | C1 | C2 | C3 | 178.5° | 179.6° |
| N5 | C1 | N1 | H1 | 180.0° | 179.5° |
| N5 | C1 | N1 | H2 | 60.0° | 0.2° |
| C1 | N5 | C16 | H16 | 19.2° | 0.5° |
| N4 | C4 | C2 | C1 | 0.3° | 0.2° |
| N4 | C4 | C2 | C5 | 177.4° | 179.8° |
| N4 | C4 | C5 | C15 | 13.6° | 144.7° |
| N4 | C4 | C2 | C3 | 177.4° | 179.8° |
| N4 | C4 | C5 | C6 | 163.1° | 35.3° |
| N1 | C1 | C2 | C4 | 178.8° | 180.0° |
| N1 | C1 | C2 | C3 | 1.3° | 0.0° |
| C1 | N1 | H1 | H2 | 120.0° | 179.7° |
| C1 | C2 | C4 | C3 | 177.0° | 180.0° |
| C1 | C2 | C4 | C5 | 177.8° | 180.0° |
| C1 | C2 | C3 | O1 | 7.1° | 90.0° |
| C1 | C2 | C3 | N2 | 171.1° | 90.0° |
| C2 | C1 | N1 | H1 | 0.3° | 0.1° |
| C2 | C1 | N1 | H2 | 119.7° | 179.8° |
| C2 | C4 | C5 | C15 | 169.1° | 35.1° |
| C2 | C4 | C5 | C6 | 14.2° | 145.0° |
| C4 | C2 | C3 | O1 | 176.2° | 90.0° |
| C4 | C2 | C3 | N2 | 5.6° | 90.0° |
| C4 | C5 | C15 | N3 | 179.3° | 180.0° |
| C4 | C5 | C15 | C6 | 176.8° | 179.9° |
| C5 | C4 | C2 | C3 | 5.2° | 0.0° |
| C4 | C5 | C6 | C7 | 178.5° | 180.0° |
| C4 | C5 | C6 | H3 | 1.5° | 0.1° |
| C4 | C5 | C15 | H6 | 0.7° | 0.0° |
| N3 | C15 | C5 | H6 | 180.0° | 180.0° |
| N3 | C15 | C5 | C6 | 3.9° | 0.0° |
| C15 | N3 | C14 | C13 | 178.4° | 179.9° |
| C15 | N3 | C14 | C7 | 1.7° | 0.0° |
| C5 | C15 | N3 | C14 | 3.9° | 0.0° |
| C15 | C5 | C6 | C7 | 1.7° | 0.1° |
| C15 | C5 | C6 | H3 | 178.3° | 180.0° |
| N3 | C14 | C13 | C7 | 179.9° | 179.9° |
| N3 | C14 | C7 | C6 | 0.2° | 0.0° |
| N3 | C14 | C13 | C10 | 179.5° | 180.0° |
| N3 | C14 | C7 | C8 | 179.9° | 180.0° |
| N3 | C14 | C13 | H5 | 0.5° | 0.0° |
| C14 | N3 | C15 | H6 | 176.1° | 180.0° |
| C2 | C3 | O1 | N2 | 178.1° | 180.0° |
| C2 | C3 | N2 | H22 | 178.1° | 0.0° |
| C2 | C3 | N2 | H23 | 1.9° | 179.9° |
| C5 | C6 | C7 | C14 | 0.1° | 0.0° |
| C5 | C6 | C7 | H3 | 180.0° | 179.9° |
| C5 | C6 | C7 | C8 | 179.8° | 180.0° |
| C6 | C5 | C15 | H6 | 176.1° | 180.0° |
| C13 | C14 | C7 | C6 | 179.7° | 179.9° |
| C14 | C13 | C10 | H5 | 180.0° | 180.0° |
| C13 | C14 | C7 | C8 | 0.1° | 0.1° |
| C14 | C13 | C10 | O2 | 179.6° | 179.9° |
| C14 | C13 | C10 | C9 | 0.9° | 0.0° |
| C14 | C7 | C6 | C8 | 179.8° | 180.0° |
| C7 | C14 | C13 | C10 | 0.6° | 0.1° |
| C14 | C7 | C8 | C9 | 2.1° | 0.0° |
| C14 | C7 | C6 | H3 | 179.9° | 180.0° |
| C14 | C7 | C8 | H4 | 177.9° | 180.0° |
| C7 | C14 | C13 | H5 | 179.4° | 179.9° |
| C6 | C7 | C8 | C9 | 178.2° | 180.0° |
| C6 | C7 | C8 | H4 | 1.8° | 0.0° |
| O1 | C3 | N2 | H22 | 0.0° | 180.0° |
| O1 | C3 | N2 | H23 | 180.0° | 0.1° |
| C3 | N2 | H22 | H23 | 180.0° | 179.9° |
| C13 | C10 | O2 | C9 | 178.8° | 179.9° |
| C13 | C10 | O2 | C11 | 6.9° | 179.9° |
| C13 | C10 | C9 | C8 | 3.1° | 0.1° |
| C13 | C10 | C9 | H21 | 176.9° | 180.0° |
| C7 | C8 | C9 | C10 | 3.6° | 0.1° |
| C7 | C8 | C9 | H4 | 180.0° | 180.0° |
| C8 | C7 | C6 | H3 | 0.1° | 0.1° |
| C7 | C8 | C9 | H21 | 176.4° | 180.0° |
| C10 | O2 | C11 | C12 | 157.8° | 180.0° |
| O2 | C10 | C9 | C8 | 178.1° | 180.0° |
| O2 | C10 | C13 | H5 | 0.4° | 0.1° |
| C10 | O2 | C11 | H11 | 82.5° | 60.0° |
| C10 | O2 | C11 | H12 | 38.2° | 59.9° |
| O2 | C10 | C9 | H21 | 1.9° | 0.1° |
| C9 | C10 | O2 | C11 | 174.3° | 0.0° |
| C10 | C9 | C8 | H21 | 180.0° | 179.9° |
| C10 | C9 | C8 | H4 | 176.4° | 179.9° |
| C9 | C10 | C13 | H5 | 179.1° | 180.0° |
| O2 | C11 | C12 | H11 | 119.6° | 120.0° |
| O2 | C11 | C12 | H12 | 119.6° | 120.0° |
| O2 | C11 | H11 | H12 | 121.1° | 119.9° |
| O2 | C11 | C12 | H13 | 180.0° | 60.0° |
| O2 | C11 | C12 | H14 | 60.0° | 60.0° |
| O2 | C11 | C12 | H15 | 60.0° | 180.0° |
| C12 | C11 | H11 | H12 | 121.1° | 120.0° |
| C11 | C12 | H13 | H14 | 120.0° | 120.0° |
| C11 | C12 | H13 | H15 | 120.0° | 120.0° |
| C11 | C12 | H14 | H15 | 120.0° | 120.0° |
| H4 | C8 | C9 | H21 | 3.6° | 0.0° |
| H7 | C17 | C16 | H16 | 52.4° | 177.2° |
| H7 | C17 | C18 | H17 | 56.7° | 57.7° |
| H7 | C17 | C18 | H18 | 62.9° | 177.7° |
| H8 | C17 | C16 | H16 | 172.3° | 57.1° |
| H8 | C17 | C18 | H17 | 176.6° | 62.4° |
| H8 | C17 | C18 | H18 | 57.0° | 57.5° |
| H9 | C20 | C16 | H16 | 170.9° | 57.1° |
| H9 | C20 | C19 | H19 | 53.7° | 57.6° |
| H9 | C20 | C19 | H20 | 173.2° | 62.5° |
| H10 | C20 | C16 | H16 | 51.4° | 177.2° |
| H10 | C20 | C19 | H19 | 65.7° | 177.7° |
| H10 | C20 | C19 | H20 | 53.7° | 57.6° |
| H11 | C11 | C12 | H13 | 60.4° | 60.0° |
| H11 | C11 | C12 | H14 | 179.6° | 180.0° |
| H11 | C11 | C12 | H15 | 59.6° | 60.0° |
| H12 | C11 | C12 | H13 | 60.4° | NaN° |
| H12 | C11 | C12 | H14 | 59.6° | 60.0° |
| H12 | C11 | C12 | H15 | 179.6° | 60.0° |
| H13 | C12 | H14 | H15 | 120.0° | 119.9° |
