A1B96
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| N7 | C21 | doub | 1.32Å | 1.34Å | Aromatic |
| N7 | C1 | sing | 1.33Å | 1.35Å | Aromatic |
| C9 | N3 | sing | 1.47Å | 1.47Å | |
| C9 | C10 | sing | 1.53Å | 1.52Å | |
| C21 | N6 | sing | 1.32Å | 1.33Å | Aromatic |
| N1 | C1 | sing | 1.38Å | 1.34Å | |
| C1 | C2 | doub | 1.40Å | 1.42Å | Aromatic |
| N3 | C8 | sing | 1.47Å | 1.47Å | |
| N3 | C7 | sing | 1.47Å | 1.47Å | |
| C10 | C5 | sing | 1.53Å | 1.52Å | |
| N6 | C3 | doub | 1.33Å | 1.35Å | Aromatic |
| C2 | C3 | sing | 1.41Å | 1.41Å | Aromatic |
| C2 | C11 | sing | 1.46Å | 1.43Å | Aromatic |
| C3 | N2 | sing | 1.36Å | 1.35Å | Aromatic |
| C7 | C6 | sing | 1.53Å | 1.52Å | |
| C13 | C14 | doub | 1.36Å | 1.36Å | Aromatic |
| C13 | C12 | sing | 1.40Å | 1.42Å | Aromatic |
| C11 | C12 | sing | 1.48Å | 1.47Å | |
| C11 | N4 | doub | 1.31Å | 1.33Å | Aromatic |
| C5 | C4 | sing | 1.53Å | 1.53Å | |
| C5 | C6 | sing | 1.53Å | 1.52Å | |
| N2 | N4 | sing | 1.40Å | 1.36Å | Aromatic |
| N2 | C4 | sing | 1.47Å | 1.45Å | |
| C14 | C15 | sing | 1.39Å | 1.41Å | Aromatic |
| C12 | C20 | doub | 1.39Å | 1.38Å | Aromatic |
| C15 | N5 | sing | 1.38Å | 1.37Å | |
| C15 | C19 | doub | 1.41Å | 1.41Å | Aromatic |
| C20 | C19 | sing | 1.40Å | 1.40Å | Aromatic |
| N5 | C16 | sing | 1.34Å | 1.32Å | |
| C19 | C18 | sing | 1.46Å | 1.42Å | |
| C16 | O1 | doub | 1.22Å | 1.36Å | |
| C16 | C17 | sing | 1.41Å | 1.43Å | |
| C18 | C17 | doub | 1.36Å | 1.35Å | |
| N1 | H1 | sing | 0.97Å | 1.00Å | |
| N1 | H2 | sing | 0.97Å | 1.00Å | |
| C4 | H4 | sing | 1.09Å | 1.10Å | |
| C4 | H5 | sing | 1.09Å | 1.10Å | |
| C5 | H6 | sing | 1.09Å | 1.10Å | |
| C6 | H7 | sing | 1.09Å | 1.10Å | |
| C6 | H8 | sing | 1.09Å | 1.10Å | |
| C7 | H9 | sing | 1.09Å | 1.10Å | |
| C7 | H10 | sing | 1.09Å | 1.10Å | |
| C8 | H11 | sing | 1.09Å | 1.10Å | |
| C8 | H12 | sing | 1.09Å | 1.10Å | |
| C8 | H13 | sing | 1.09Å | 1.10Å | |
| C10 | H14 | sing | 1.09Å | 1.10Å | |
| C10 | H15 | sing | 1.09Å | 1.10Å | |
| C13 | H16 | sing | 1.08Å | 1.08Å | |
| C17 | H17 | sing | 1.08Å | 1.08Å | |
| C20 | H18 | sing | 1.08Å | 1.08Å | |
| C21 | H19 | sing | 1.08Å | 1.08Å | |
| C14 | H20 | sing | 1.08Å | 1.08Å | |
| C18 | H21 | sing | 1.08Å | 1.08Å | |
| C9 | H22 | sing | 1.09Å | 1.10Å | |
| C9 | H23 | sing | 1.09Å | 1.10Å | |
| N5 | H24 | sing | 0.97Å | 1.00Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C21 | N7 | C1 | 118.1° | 121.1° |
| N7 | C21 | N6 | 129.3° | 122.6° |
| N7 | C21 | H19 | 115.3° | 118.7° |
| N7 | C1 | N1 | 117.4° | 120.9° |
| N7 | C1 | C2 | 119.1° | 118.3° |
| N3 | C9 | C10 | 111.4° | 109.5° |
| C9 | N3 | C8 | 110.0° | 111.0° |
| C9 | N3 | C7 | 111.4° | 111.1° |
| N3 | C9 | H22 | 109.0° | 109.4° |
| N3 | C9 | H23 | 109.0° | 109.5° |
| C9 | C10 | C5 | 111.3° | 109.3° |
| C9 | C10 | H14 | 109.0° | 109.5° |
| C9 | C10 | H15 | 109.0° | 109.5° |
| C10 | C9 | H22 | 109.0° | 109.4° |
| C10 | C9 | H23 | 109.0° | 109.5° |
| C21 | N6 | C3 | 112.1° | 120.7° |
| N6 | C21 | H19 | 115.4° | 118.7° |
| N1 | C1 | C2 | 123.5° | 120.9° |
| C1 | N1 | H1 | 109.5° | 120.0° |
| C1 | N1 | H2 | 109.5° | 120.0° |
| C1 | C2 | C3 | 116.1° | 118.6° |
| C1 | C2 | C11 | 139.3° | 134.9° |
| C8 | N3 | C7 | 110.8° | 111.0° |
| N3 | C8 | H11 | 109.5° | 109.5° |
| N3 | C8 | H12 | 109.4° | 109.4° |
| N3 | C8 | H13 | 109.5° | 109.5° |
| N3 | C7 | C6 | 111.4° | 109.6° |
| N3 | C7 | H9 | 109.0° | 109.5° |
| N3 | C7 | H10 | 109.0° | 109.4° |
| C10 | C5 | C4 | 110.4° | 109.6° |
| C10 | C5 | C6 | 108.6° | 109.2° |
| C10 | C5 | H6 | 108.7° | 109.6° |
| C5 | C10 | H14 | 109.0° | 109.5° |
| C5 | C10 | H15 | 109.0° | 109.5° |
| N6 | C3 | C2 | 125.3° | 118.6° |
| N6 | C3 | N2 | 127.4° | 134.5° |
| C3 | C2 | C11 | 104.7° | 106.5° |
| C2 | C3 | N2 | 107.3° | 106.9° |
| C2 | C11 | C12 | 132.5° | 126.4° |
| C2 | C11 | N4 | 109.2° | 107.3° |
| C3 | N2 | N4 | 110.8° | 109.5° |
| C3 | N2 | C4 | 129.1° | 125.2° |
| C7 | C6 | C5 | 111.2° | 109.2° |
| C7 | C6 | H7 | 109.1° | 109.4° |
| C7 | C6 | H8 | 109.1° | 109.5° |
| C6 | C7 | H9 | 109.0° | 109.4° |
| C6 | C7 | H10 | 109.0° | 109.4° |
| C14 | C13 | C12 | 121.0° | 120.7° |
| C13 | C14 | C15 | 120.5° | 120.2° |
| C14 | C13 | H16 | 119.5° | 119.7° |
| C13 | C14 | H20 | 119.7° | 119.9° |
| C13 | C12 | C11 | 122.5° | 119.9° |
| C13 | C12 | C20 | 118.7° | 120.2° |
| C12 | C13 | H16 | 119.5° | 119.6° |
| C12 | C11 | N4 | 118.2° | 126.3° |
| C11 | C12 | C20 | 118.7° | 119.9° |
| C11 | N4 | N2 | 107.9° | 109.9° |
| C4 | C5 | C6 | 111.8° | 109.5° |
| C5 | C4 | N2 | 112.2° | 109.5° |
| C5 | C4 | H4 | 108.8° | 109.5° |
| C5 | C4 | H5 | 108.8° | 109.5° |
| C4 | C5 | H6 | 108.6° | 109.5° |
| C6 | C5 | H6 | 108.7° | 109.5° |
| C5 | C6 | H7 | 109.1° | 109.5° |
| C5 | C6 | H8 | 109.0° | 109.5° |
| N4 | N2 | C4 | 120.1° | 125.3° |
| N2 | C4 | H4 | 108.8° | 109.5° |
| N2 | C4 | H5 | 108.8° | 109.4° |
| C14 | C15 | N5 | 119.2° | 120.8° |
| C14 | C15 | C19 | 118.8° | 119.7° |
| C15 | C14 | H20 | 119.7° | 119.9° |
| C12 | C20 | C19 | 121.3° | 119.4° |
| C12 | C20 | H18 | 119.4° | 120.3° |
| N5 | C15 | C19 | 122.0° | 119.5° |
| C15 | N5 | C16 | 117.6° | 121.0° |
| C15 | N5 | H24 | 121.2° | 119.5° |
| C15 | C19 | C20 | 119.5° | 119.9° |
| C15 | C19 | C18 | 117.8° | 119.0° |
| C20 | C19 | C18 | 122.7° | 121.1° |
| C19 | C20 | H18 | 119.3° | 120.3° |
| N5 | C16 | O1 | 116.5° | 119.1° |
| N5 | C16 | C17 | 124.2° | 121.7° |
| C16 | N5 | H24 | 121.2° | 119.5° |
| C19 | C18 | C17 | 120.3° | 118.5° |
| C19 | C18 | H21 | 119.9° | 120.7° |
| O1 | C16 | C17 | 119.2° | 119.2° |
| C16 | C17 | C18 | 118.0° | 120.2° |
| C16 | C17 | H17 | 121.0° | 119.8° |
| C18 | C17 | H17 | 121.0° | 119.9° |
| C17 | C18 | H21 | 119.9° | 120.7° |
| H1 | N1 | H2 | 109.4° | 120.0° |
| H4 | C4 | H5 | 109.5° | 109.4° |
| H7 | C6 | H8 | 109.4° | 109.6° |
| H9 | C7 | H10 | 109.5° | 109.4° |
| H11 | C8 | H12 | 109.5° | 109.5° |
| H11 | C8 | H13 | 109.5° | 109.5° |
| H12 | C8 | H13 | 109.5° | 109.5° |
| H14 | C10 | H15 | 109.5° | 109.5° |
| H22 | C9 | H23 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| N7 | C21 | N6 | H19 | 180.0° | 179.7° |
| C21 | N7 | C1 | N1 | 179.4° | 179.9° |
| C21 | N7 | C1 | C2 | 0.3° | 0.0° |
| N7 | C21 | N6 | C3 | 0.6° | 0.3° |
| C1 | N7 | C21 | N6 | 0.1° | 0.0° |
| N7 | C1 | N1 | C2 | 179.1° | 180.0° |
| N7 | C1 | C2 | C3 | 0.3° | 0.3° |
| N7 | C1 | C2 | C11 | 178.9° | 180.0° |
| N7 | C1 | N1 | H1 | 0.0° | 163.0° |
| N7 | C1 | N1 | H2 | 120.0° | 16.6° |
| C1 | N7 | C21 | H19 | 179.9° | 179.7° |
| N3 | C9 | C10 | H22 | 120.3° | 120.0° |
| N3 | C9 | C10 | H23 | 120.3° | 120.0° |
| C9 | N3 | C8 | C7 | 123.6° | 124.2° |
| N3 | C9 | C10 | C5 | 65.6° | 59.2° |
| C9 | N3 | C7 | C6 | 40.6° | 61.8° |
| C9 | N3 | C7 | H9 | 160.9° | 58.3° |
| C9 | N3 | C7 | H10 | 79.7° | 178.2° |
| C9 | N3 | C8 | H11 | 180.0° | 64.2° |
| C9 | N3 | C8 | H12 | 60.0° | 55.8° |
| C9 | N3 | C8 | H13 | 60.0° | 175.8° |
| N3 | C9 | C10 | H14 | 54.7° | 179.1° |
| N3 | C9 | C10 | H15 | 174.1° | 60.8° |
| N3 | C9 | H22 | H23 | 119.1° | 120.0° |
| C10 | C9 | N3 | C8 | 145.0° | 174.2° |
| C10 | C9 | N3 | C7 | 21.7° | 61.7° |
| C9 | C10 | C5 | H14 | 120.3° | 119.9° |
| C9 | C10 | C5 | H15 | 120.3° | 120.0° |
| C9 | C10 | C5 | C4 | 162.2° | 177.6° |
| C9 | C10 | C5 | C6 | 39.3° | 57.7° |
| C9 | C10 | C5 | H6 | 78.8° | 62.2° |
| C9 | C10 | H14 | H15 | 119.1° | 120.1° |
| C10 | C9 | H22 | H23 | 119.1° | 120.0° |
| C21 | N6 | C3 | C2 | 1.3° | 0.6° |
| C21 | N6 | C3 | N2 | 179.4° | 179.8° |
| N1 | C1 | C2 | C3 | 178.8° | 179.7° |
| N1 | C1 | C2 | C11 | 0.2° | 0.0° |
| C1 | N1 | H1 | H2 | 120.0° | 179.6° |
| C1 | C2 | C3 | N6 | 1.2° | 0.6° |
| C1 | C2 | C3 | C11 | 179.0° | 179.8° |
| C1 | C2 | C3 | N2 | 179.4° | 180.0° |
| C1 | C2 | C11 | C12 | 0.7° | 0.3° |
| C1 | C2 | C11 | N4 | 177.2° | 180.0° |
| C2 | C1 | N1 | H1 | 179.1° | 17.0° |
| C2 | C1 | N1 | H2 | 59.1° | 163.4° |
| C8 | N3 | C7 | C6 | 82.2° | 174.2° |
| C8 | N3 | C7 | H9 | 38.1° | 65.8° |
| C8 | N3 | C7 | H10 | 157.5° | 54.2° |
| N3 | C8 | H11 | H12 | 120.0° | 120.0° |
| N3 | C8 | H11 | H13 | 120.0° | 120.0° |
| N3 | C8 | H12 | H13 | 120.0° | 120.0° |
| C8 | N3 | C9 | H22 | 94.7° | 54.2° |
| C8 | N3 | C9 | H23 | 24.7° | 65.8° |
| N3 | C7 | C6 | H9 | 120.3° | 120.1° |
| N3 | C7 | C6 | H10 | 120.3° | 120.0° |
| N3 | C7 | C6 | C5 | 66.0° | 59.2° |
| N3 | C7 | C6 | H7 | 54.3° | 60.7° |
| N3 | C7 | C6 | H8 | 173.7° | 179.2° |
| N3 | C7 | H9 | H10 | 119.1° | 120.0° |
| C7 | N3 | C8 | H11 | 56.4° | 60.0° |
| C7 | N3 | C8 | H12 | 63.6° | 180.0° |
| C7 | N3 | C8 | H13 | 176.4° | 60.0° |
| C7 | N3 | C9 | H22 | 142.0° | 178.3° |
| C7 | N3 | C9 | H23 | 98.5° | 58.3° |
| C10 | C5 | C6 | C7 | 21.8° | 57.6° |
| C10 | C5 | C4 | C6 | 121.0° | 119.7° |
| C10 | C5 | C4 | H6 | 119.0° | 120.2° |
| C10 | C5 | C6 | H6 | 118.0° | 120.0° |
| C10 | C5 | C4 | N2 | 65.3° | 65.3° |
| C10 | C5 | C4 | H4 | 174.3° | 174.6° |
| C10 | C5 | C4 | H5 | 55.1° | 54.6° |
| C10 | C5 | C6 | H7 | 98.5° | 62.2° |
| C10 | C5 | C6 | H8 | 142.1° | 177.6° |
| C5 | C10 | H14 | H15 | 119.1° | 120.1° |
| C5 | C10 | C9 | H22 | 174.1° | 179.2° |
| C5 | C10 | C9 | H23 | 54.7° | 60.8° |
| N6 | C3 | C2 | N2 | 179.4° | 179.4° |
| N6 | C3 | C2 | C11 | 179.8° | 179.6° |
| N6 | C3 | N2 | N4 | 178.5° | 179.4° |
| N6 | C3 | N2 | C4 | 0.8° | 0.7° |
| C3 | N6 | C21 | H19 | 179.4° | 180.0° |
| C3 | C2 | C11 | C12 | 178.0° | 180.0° |
| C3 | C2 | C11 | N4 | 1.5° | 0.3° |
| C2 | C3 | N2 | N4 | 2.1° | 0.1° |
| C2 | C3 | N2 | C4 | 179.8° | 180.0° |
| C11 | C2 | C3 | N2 | 0.4° | 0.2° |
| C2 | C11 | C12 | C13 | 18.4° | 135.3° |
| C2 | C11 | C12 | N4 | 176.3° | 179.6° |
| C2 | C11 | N4 | N2 | 2.8° | 0.3° |
| C2 | C11 | C12 | C20 | 159.2° | 44.6° |
| C3 | N2 | N4 | C11 | 3.1° | 0.1° |
| C3 | N2 | C4 | C5 | 113.3° | 90.1° |
| C3 | N2 | N4 | C4 | 177.9° | 179.9° |
| C3 | N2 | C4 | H4 | 126.3° | 30.0° |
| C3 | N2 | C4 | H5 | 7.1° | 150.0° |
| C7 | C6 | C5 | C4 | 100.3° | 177.6° |
| C7 | C6 | C5 | H7 | 120.3° | 119.8° |
| C7 | C6 | C5 | H8 | 120.3° | 120.0° |
| C7 | C6 | C5 | H6 | 139.8° | 62.3° |
| C7 | C6 | H7 | H8 | 119.2° | 120.1° |
| C6 | C7 | H9 | H10 | 119.2° | 119.9° |
| C14 | C13 | C12 | H16 | 180.0° | 179.7° |
| C14 | C13 | C12 | C11 | 179.4° | 179.9° |
| C13 | C14 | C15 | H20 | 180.0° | 180.0° |
| C14 | C13 | C12 | C20 | 1.8° | 0.0° |
| C13 | C14 | C15 | N5 | 177.7° | 180.0° |
| C13 | C14 | C15 | C19 | 2.3° | 0.0° |
| C13 | C12 | C11 | C20 | 177.6° | 179.9° |
| C13 | C12 | C11 | N4 | 165.3° | 44.3° |
| C12 | C13 | C14 | C15 | 3.4° | 0.0° |
| C13 | C12 | C20 | C19 | 0.9° | 0.0° |
| C13 | C12 | C20 | H18 | 179.1° | 180.0° |
| C12 | C13 | C14 | H20 | 176.6° | 180.0° |
| C12 | C11 | N4 | N2 | 179.9° | 180.0° |
| C11 | C12 | C20 | C19 | 176.8° | 180.0° |
| C11 | C12 | C13 | H16 | 0.6° | 0.3° |
| C11 | C12 | C20 | H18 | 3.2° | 0.1° |
| C11 | N4 | N2 | C4 | 179.0° | 179.8° |
| N4 | C11 | C12 | C20 | 17.0° | 135.8° |
| C4 | C5 | C6 | H6 | 119.9° | 120.1° |
| C5 | C4 | N2 | N4 | 64.2° | 90.0° |
| C5 | C4 | N2 | H4 | 120.4° | 120.1° |
| C5 | C4 | N2 | H5 | 120.4° | 120.0° |
| C5 | C4 | H4 | H5 | 118.8° | 120.0° |
| C4 | C5 | C6 | H7 | 139.4° | 57.7° |
| C4 | C5 | C6 | H8 | 20.0° | 62.5° |
| C4 | C5 | C10 | H14 | 41.9° | 62.5° |
| C4 | C5 | C10 | H15 | 77.5° | 57.6° |
| C6 | C5 | C4 | N2 | 173.6° | 175.0° |
| C6 | C5 | C4 | H4 | 53.2° | 55.0° |
| C6 | C5 | C4 | H5 | 65.9° | 65.0° |
| C5 | C6 | H7 | H8 | 119.2° | 120.2° |
| C5 | C6 | C7 | H9 | 173.7° | 60.9° |
| C5 | C6 | C7 | H10 | 54.2° | 179.2° |
| C6 | C5 | C10 | H14 | 81.0° | 177.6° |
| C6 | C5 | C10 | H15 | 159.5° | 62.3° |
| N4 | N2 | C4 | H4 | 56.2° | 149.9° |
| N4 | N2 | C4 | H5 | 175.4° | 29.9° |
| N2 | C4 | H4 | H5 | 118.8° | 120.0° |
| N2 | C4 | C5 | H6 | 53.7° | 54.9° |
| C14 | C15 | N5 | C19 | 180.0° | 180.0° |
| C14 | C15 | C19 | C20 | 0.3° | 0.0° |
| C14 | C15 | N5 | C16 | 178.0° | 179.9° |
| C14 | C15 | C19 | C18 | 180.0° | 180.0° |
| C15 | C14 | C13 | H16 | 176.6° | 179.7° |
| C14 | C15 | N5 | H24 | 2.0° | 0.0° |
| C12 | C20 | C19 | C15 | 1.9° | 0.0° |
| C12 | C20 | C19 | H18 | 180.0° | 179.9° |
| C12 | C20 | C19 | C18 | 178.4° | 179.9° |
| C20 | C12 | C13 | H16 | 178.2° | 179.7° |
| N5 | C15 | C19 | C20 | 179.6° | 180.0° |
| C15 | N5 | C16 | H24 | 180.0° | 179.9° |
| N5 | C15 | C19 | C18 | 0.1° | 0.0° |
| C15 | N5 | C16 | O1 | 179.1° | 180.0° |
| C15 | N5 | C16 | C17 | 2.2° | 0.1° |
| N5 | C15 | C14 | H20 | 2.3° | 0.0° |
| C15 | C19 | C20 | C18 | 179.7° | 180.0° |
| C19 | C15 | N5 | C16 | 2.1° | 0.1° |
| C15 | C19 | C18 | C17 | 1.9° | 0.0° |
| C15 | C19 | C20 | H18 | 178.0° | 180.0° |
| C19 | C15 | C14 | H20 | 177.7° | 180.0° |
| C15 | C19 | C18 | H21 | 178.1° | 180.0° |
| C19 | C15 | N5 | H24 | 177.9° | 180.0° |
| C20 | C19 | C18 | C17 | 178.4° | 180.0° |
| C20 | C19 | C18 | H21 | 1.6° | 0.0° |
| N5 | C16 | O1 | C17 | 178.7° | 179.9° |
| N5 | C16 | C17 | C18 | 0.2° | 0.1° |
| N5 | C16 | C17 | H17 | 179.8° | 180.0° |
| C19 | C18 | C17 | C16 | 1.9° | 0.0° |
| C19 | C18 | C17 | H21 | 180.0° | 180.0° |
| C19 | C18 | C17 | H17 | 178.1° | 180.0° |
| C18 | C19 | C20 | H18 | 1.6° | 0.0° |
| O1 | C16 | C17 | C18 | 178.9° | 180.0° |
| O1 | C16 | C17 | H17 | 1.1° | 0.0° |
| O1 | C16 | N5 | H24 | 0.9° | 0.1° |
| C16 | C17 | C18 | H17 | 180.0° | 180.0° |
| C16 | C17 | C18 | H21 | 178.1° | 180.0° |
| C17 | C16 | N5 | H24 | 177.8° | 180.0° |
| H4 | C4 | C5 | H6 | 66.7° | 65.1° |
| H5 | C4 | C5 | H6 | 174.1° | 174.9° |
| H6 | C5 | C6 | H7 | 19.5° | 177.8° |
| H6 | C5 | C6 | H8 | 99.9° | 57.6° |
| H6 | C5 | C10 | H14 | 160.9° | 57.7° |
| H6 | C5 | C10 | H15 | 41.5° | 177.8° |
| H7 | C6 | C7 | H9 | 66.0° | 179.2° |
| H7 | C6 | C7 | H10 | 174.5° | 59.3° |
| H8 | C6 | C7 | H9 | 53.4° | 59.1° |
| H8 | C6 | C7 | H10 | 66.0° | 60.8° |
| H11 | C8 | H12 | H13 | 120.0° | 120.0° |
| H14 | C10 | C9 | H22 | 65.6° | 60.9° |
| H14 | C10 | C9 | H23 | 175.0° | 59.1° |
| H15 | C10 | C9 | H22 | 53.9° | 59.2° |
| H15 | C10 | C9 | H23 | 65.6° | 179.2° |
| H16 | C13 | C14 | H20 | 3.4° | 0.3° |
| H17 | C17 | C18 | H21 | 1.9° | 0.0° |
