A1EJO
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| N1 | C2 | doub | 1.32Å | 1.34Å | Aromatic |
| N1 | C1 | sing | 1.33Å | 1.35Å | Aromatic |
| C2 | N2 | sing | 1.32Å | 1.33Å | Aromatic |
| N6 | C1 | sing | 1.38Å | 1.34Å | |
| N2 | C3 | doub | 1.33Å | 1.35Å | Aromatic |
| C1 | C4 | doub | 1.40Å | 1.41Å | Aromatic |
| C3 | C4 | sing | 1.41Å | 1.41Å | Aromatic |
| C3 | N3 | sing | 1.36Å | 1.36Å | Aromatic |
| C4 | C5 | sing | 1.46Å | 1.38Å | Aromatic |
| C18 | C17 | sing | 1.53Å | 1.53Å | |
| C11 | C10 | doub | 1.36Å | 1.40Å | Aromatic |
| C11 | C6 | sing | 1.40Å | 1.39Å | Aromatic |
| C10 | C9 | sing | 1.39Å | 1.39Å | Aromatic |
| N3 | C17 | sing | 1.47Å | 1.52Å | |
| N3 | N4 | sing | 1.40Å | 1.36Å | Aromatic |
| C5 | C6 | sing | 1.48Å | 1.48Å | |
| C5 | N4 | doub | 1.31Å | 1.33Å | Aromatic |
| C17 | C19 | sing | 1.53Å | 1.52Å | |
| C17 | C20 | sing | 1.53Å | 1.52Å | |
| C6 | C7 | doub | 1.38Å | 1.40Å | Aromatic |
| C9 | S1 | sing | 1.76Å | 1.74Å | Aromatic |
| C9 | C8 | doub | 1.40Å | 1.40Å | Aromatic |
| C7 | C8 | sing | 1.41Å | 1.41Å | Aromatic |
| S1 | C12 | sing | 1.71Å | 1.74Å | Aromatic |
| C8 | N5 | sing | 1.35Å | 1.40Å | Aromatic |
| C12 | N5 | doub | 1.28Å | 1.30Å | Aromatic |
| C12 | C13 | sing | 1.51Å | 1.50Å | |
| C14 | C13 | sing | 1.53Å | 1.54Å | |
| C14 | C15 | sing | 1.53Å | 1.53Å | |
| C13 | C16 | sing | 1.53Å | 1.52Å | |
| C7 | H1 | sing | 1.08Å | 1.08Å | |
| C10 | H2 | sing | 1.08Å | 1.08Å | |
| C13 | H3 | sing | 1.09Å | 1.10Å | |
| C15 | H4 | sing | 1.09Å | 1.10Å | |
| C15 | H5 | sing | 1.09Å | 1.10Å | |
| C15 | H6 | sing | 1.09Å | 1.10Å | |
| C20 | H7 | sing | 1.09Å | 1.10Å | |
| C20 | H8 | sing | 1.09Å | 1.10Å | |
| C20 | H9 | sing | 1.09Å | 1.10Å | |
| C11 | H10 | sing | 1.08Å | 1.08Å | |
| C14 | H12 | sing | 1.09Å | 1.10Å | |
| C14 | H13 | sing | 1.09Å | 1.10Å | |
| C16 | H14 | sing | 1.09Å | 1.10Å | |
| C16 | 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 | |
| C18 | H19 | sing | 1.09Å | 1.10Å | |
| C19 | H20 | sing | 1.09Å | 1.10Å | |
| C19 | H21 | sing | 1.09Å | 1.10Å | |
| C19 | H22 | sing | 1.09Å | 1.10Å | |
| C2 | H23 | sing | 1.08Å | 1.08Å | |
| N6 | H25 | sing | 0.97Å | 1.00Å | |
| N6 | H26 | sing | 0.97Å | 1.00Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C2 | N1 | C1 | 117.7° | 121.1° |
| N1 | C2 | N2 | 128.9° | 122.7° |
| N1 | C2 | H23 | 115.5° | 118.6° |
| N1 | C1 | N6 | 118.2° | 120.8° |
| N1 | C1 | C4 | 119.2° | 118.3° |
| C2 | N2 | C3 | 113.3° | 120.7° |
| N2 | C2 | H23 | 115.5° | 118.6° |
| N6 | C1 | C4 | 122.6° | 120.9° |
| C1 | N6 | H25 | 109.5° | 120.0° |
| C1 | N6 | H26 | 109.5° | 119.9° |
| N2 | C3 | C4 | 123.6° | 118.6° |
| N2 | C3 | N3 | 130.1° | 134.5° |
| C1 | C4 | C3 | 117.3° | 118.6° |
| C1 | C4 | C5 | 135.8° | 135.0° |
| C4 | C3 | N3 | 106.3° | 106.9° |
| C3 | C4 | C5 | 106.9° | 106.4° |
| C3 | N3 | C17 | 130.2° | 125.3° |
| C3 | N3 | N4 | 109.2° | 109.4° |
| C4 | C5 | C6 | 128.5° | 126.3° |
| C4 | C5 | N4 | 108.6° | 107.4° |
| C18 | C17 | N3 | 112.2° | 109.4° |
| C18 | C17 | C19 | 108.7° | 109.5° |
| C18 | C17 | C20 | 108.7° | 109.5° |
| C17 | C18 | H17 | 109.5° | 109.5° |
| C17 | C18 | H18 | 109.5° | 109.4° |
| C17 | C18 | H19 | 109.5° | 109.5° |
| C10 | C11 | C6 | 122.4° | 120.1° |
| C11 | C10 | C9 | 118.4° | 120.4° |
| C11 | C10 | H2 | 120.8° | 119.8° |
| C10 | C11 | H10 | 118.8° | 120.0° |
| C11 | C6 | C5 | 118.4° | 119.8° |
| C11 | C6 | C7 | 118.8° | 120.3° |
| C6 | C11 | H10 | 118.8° | 119.9° |
| C10 | C9 | S1 | 128.9° | 131.5° |
| C10 | C9 | C8 | 120.7° | 120.5° |
| C9 | C10 | H2 | 120.8° | 119.8° |
| C17 | N3 | N4 | 120.5° | 125.3° |
| N3 | C17 | C19 | 109.2° | 109.5° |
| N3 | C17 | C20 | 109.3° | 109.5° |
| N3 | N4 | C5 | 108.9° | 109.9° |
| C6 | C5 | N4 | 122.9° | 126.3° |
| C5 | C6 | C7 | 122.8° | 119.9° |
| C19 | C17 | C20 | 108.7° | 109.5° |
| C17 | C19 | H20 | 109.5° | 109.4° |
| C17 | C19 | H21 | 109.4° | 109.4° |
| C17 | C19 | H22 | 109.5° | 109.5° |
| C17 | C20 | H7 | 109.5° | 109.5° |
| C17 | C20 | H8 | 109.5° | 109.5° |
| C17 | C20 | H9 | 109.4° | 109.5° |
| C6 | C7 | C8 | 119.8° | 120.1° |
| C6 | C7 | H1 | 120.1° | 120.0° |
| S1 | C9 | C8 | 110.3° | 108.0° |
| C9 | S1 | C12 | 88.1° | 90.9° |
| C9 | C8 | C7 | 119.9° | 118.6° |
| C9 | C8 | N5 | 113.6° | 111.8° |
| C7 | C8 | N5 | 126.5° | 129.6° |
| C8 | C7 | H1 | 120.1° | 120.0° |
| S1 | C12 | N5 | 116.1° | 111.6° |
| S1 | C12 | C13 | 118.6° | 124.2° |
| C8 | N5 | C12 | 110.3° | 117.8° |
| N5 | C12 | C13 | 125.3° | 124.2° |
| C12 | C13 | C14 | 111.3° | 109.5° |
| C12 | C13 | C16 | 109.4° | 109.5° |
| C12 | C13 | H3 | 108.5° | 109.5° |
| C13 | C14 | C15 | 113.9° | 109.5° |
| C14 | C13 | C16 | 111.1° | 109.5° |
| C14 | C13 | H3 | 108.1° | 109.4° |
| C13 | C14 | H12 | 108.3° | 109.4° |
| C13 | C14 | H13 | 108.3° | 109.4° |
| C14 | C15 | H4 | 109.5° | 109.5° |
| C14 | C15 | H5 | 109.5° | 109.5° |
| C14 | C15 | H6 | 109.5° | 109.4° |
| C15 | C14 | H12 | 108.4° | 109.5° |
| C15 | C14 | H13 | 108.4° | 109.5° |
| C16 | C13 | H3 | 108.2° | 109.4° |
| C13 | C16 | H14 | 109.5° | 109.5° |
| C13 | C16 | H15 | 109.4° | 109.5° |
| C13 | C16 | H16 | 109.5° | 109.5° |
| H4 | C15 | H5 | 109.5° | 109.5° |
| H4 | C15 | H6 | 109.5° | 109.5° |
| H5 | C15 | H6 | 109.4° | 109.4° |
| H7 | C20 | H8 | 109.4° | 109.5° |
| H7 | C20 | H9 | 109.5° | 109.4° |
| H8 | C20 | H9 | 109.5° | 109.5° |
| H12 | C14 | H13 | 109.5° | 109.5° |
| H14 | C16 | H15 | 109.5° | 109.5° |
| H14 | C16 | H16 | 109.5° | 109.4° |
| H15 | C16 | H16 | 109.5° | 109.5° |
| H17 | C18 | H18 | 109.5° | 109.5° |
| H17 | C18 | H19 | 109.5° | 109.5° |
| H18 | C18 | H19 | 109.5° | 109.5° |
| H20 | C19 | H21 | 109.5° | 109.5° |
| H20 | C19 | H22 | 109.5° | 109.5° |
| H21 | C19 | H22 | 109.5° | 109.5° |
| H25 | N6 | H26 | 109.5° | 120.0° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| N1 | C2 | N2 | H23 | 180.0° | 180.0° |
| C2 | N1 | C1 | N6 | 179.7° | 180.0° |
| N1 | C2 | N2 | C3 | 0.8° | 0.0° |
| C2 | N1 | C1 | C4 | 0.3° | 0.0° |
| C1 | N1 | C2 | N2 | 0.4° | 0.0° |
| N1 | C1 | N6 | C4 | 179.3° | 180.0° |
| N1 | C1 | C4 | C3 | 0.5° | 0.0° |
| N1 | C1 | C4 | C5 | 179.4° | 179.9° |
| C1 | N1 | C2 | H23 | 179.5° | 179.9° |
| N1 | C1 | N6 | H25 | 0.0° | 16.2° |
| N1 | C1 | N6 | H26 | 120.0° | 163.8° |
| C2 | N2 | C3 | C4 | 1.0° | 0.1° |
| C2 | N2 | C3 | N3 | 179.9° | 180.0° |
| N6 | C1 | C4 | C3 | 179.8° | 180.0° |
| N6 | C1 | C4 | C5 | 0.0° | 0.1° |
| C1 | N6 | H25 | H26 | 120.0° | 180.0° |
| N2 | C3 | C4 | C1 | 0.9° | 0.0° |
| N2 | C3 | C4 | N3 | 179.1° | 180.0° |
| N2 | C3 | C4 | C5 | 179.0° | 180.0° |
| N2 | C3 | N3 | C17 | 0.1° | 0.0° |
| N2 | C3 | N3 | N4 | 178.6° | 180.0° |
| C3 | N2 | C2 | H23 | 179.2° | 179.9° |
| C1 | C4 | C3 | C5 | 179.9° | 179.9° |
| C1 | C4 | C3 | N3 | 180.0° | 180.0° |
| C1 | C4 | C5 | C6 | 1.8° | 0.0° |
| C1 | C4 | C5 | N4 | 179.7° | 180.0° |
| C4 | C1 | N6 | H25 | 179.3° | 163.8° |
| C4 | C1 | N6 | H26 | 60.7° | 16.2° |
| C4 | C3 | N3 | C17 | 178.9° | 180.0° |
| C4 | C3 | N3 | N4 | 0.4° | 0.0° |
| C3 | C4 | C5 | C6 | 178.3° | 179.9° |
| C3 | C4 | C5 | N4 | 0.2° | 0.1° |
| N3 | C3 | C4 | C5 | 0.1° | 0.0° |
| C3 | N3 | C17 | C18 | 43.7° | 60.0° |
| C3 | N3 | C17 | N4 | 178.4° | 180.0° |
| C3 | N3 | N4 | C5 | 0.6° | 0.0° |
| C3 | N3 | C17 | C19 | 164.3° | 180.0° |
| C3 | N3 | C17 | C20 | 77.0° | 60.0° |
| C4 | C5 | C6 | C11 | 63.7° | 135.5° |
| C4 | C5 | N4 | N3 | 0.5° | 0.1° |
| C4 | C5 | C6 | N4 | 178.3° | 180.0° |
| C4 | C5 | C6 | C7 | 114.3° | 44.8° |
| C18 | C17 | N3 | C19 | 120.6° | 120.0° |
| C18 | C17 | N3 | C20 | 120.7° | 120.0° |
| C18 | C17 | N3 | N4 | 137.9° | 120.0° |
| C18 | C17 | C19 | C20 | 118.2° | 120.0° |
| C18 | C17 | C20 | H7 | 180.0° | 60.0° |
| C18 | C17 | C20 | H8 | 60.0° | 60.0° |
| C18 | C17 | C20 | H9 | 60.0° | 180.0° |
| C17 | C18 | H17 | H18 | 120.0° | 120.0° |
| C17 | C18 | H17 | H19 | 120.0° | 120.0° |
| C17 | C18 | H18 | H19 | 120.0° | 120.0° |
| C18 | C17 | C19 | H20 | 180.0° | 180.0° |
| C18 | C17 | C19 | H21 | 60.0° | 60.0° |
| C18 | C17 | C19 | H22 | 60.0° | 59.9° |
| C10 | C11 | C6 | H10 | 180.0° | 180.0° |
| C11 | C10 | C9 | H2 | 180.0° | 179.9° |
| C10 | C11 | C6 | C5 | 178.8° | 180.0° |
| C10 | C11 | C6 | C7 | 0.8° | 0.3° |
| C11 | C10 | C9 | S1 | 179.5° | 180.0° |
| C11 | C10 | C9 | C8 | 0.1° | 0.2° |
| C6 | C11 | C10 | C9 | 0.5° | 0.0° |
| C11 | C6 | C5 | C7 | 178.0° | 179.8° |
| C11 | C6 | C5 | N4 | 114.6° | 44.6° |
| C11 | C6 | C7 | C8 | 0.6° | 0.2° |
| C11 | C6 | C7 | H1 | 179.4° | 179.8° |
| C6 | C11 | C10 | H2 | 179.5° | 179.9° |
| C10 | C9 | S1 | C8 | 179.5° | 179.8° |
| C10 | C9 | C8 | C7 | 0.3° | 0.2° |
| C10 | C9 | S1 | C12 | 173.7° | 179.7° |
| C10 | C9 | C8 | N5 | 179.7° | 179.8° |
| C9 | C10 | C11 | H10 | 179.5° | 179.9° |
| C17 | N3 | N4 | C5 | 179.2° | 180.0° |
| N3 | C17 | C19 | C20 | 119.2° | 120.0° |
| N3 | C17 | C20 | H7 | 57.2° | 60.0° |
| N3 | C17 | C20 | H8 | 177.2° | 180.0° |
| N3 | C17 | C20 | H9 | 62.8° | 60.0° |
| N3 | C17 | C18 | H17 | 180.0° | 60.0° |
| N3 | C17 | C18 | H18 | 60.0° | 180.0° |
| N3 | C17 | C18 | H19 | 60.0° | 60.0° |
| N3 | C17 | C19 | H20 | 57.3° | 60.0° |
| N3 | C17 | C19 | H21 | 62.7° | 180.0° |
| N3 | C17 | C19 | H22 | 177.3° | 60.0° |
| N3 | N4 | C5 | C6 | 178.1° | 179.9° |
| N4 | N3 | C17 | C19 | 17.4° | 0.0° |
| N4 | N3 | C17 | C20 | 101.4° | 120.0° |
| C5 | C6 | C7 | C8 | 178.5° | 180.0° |
| C5 | C6 | C7 | H1 | 1.5° | 0.0° |
| C5 | C6 | C11 | H10 | 1.1° | 0.1° |
| N4 | C5 | C6 | C7 | 67.4° | 135.2° |
| C19 | C17 | C20 | H7 | 61.8° | 180.0° |
| C19 | C17 | C20 | H8 | 58.1° | 60.0° |
| C19 | C17 | C20 | H9 | 178.2° | 60.0° |
| C19 | C17 | C18 | H17 | 59.2° | 60.0° |
| C19 | C17 | C18 | H18 | 60.9° | 60.0° |
| C19 | C17 | C18 | H19 | 179.2° | 180.0° |
| C17 | C19 | H20 | H21 | 120.0° | 119.9° |
| C17 | C19 | H20 | H22 | 120.0° | 120.0° |
| C17 | C19 | H21 | H22 | 120.0° | 120.0° |
| C17 | C20 | H7 | H8 | 120.0° | 120.0° |
| C17 | C20 | H7 | H9 | 120.0° | 120.0° |
| C17 | C20 | H8 | H9 | 120.0° | 120.0° |
| C20 | C17 | C18 | H17 | 59.0° | 180.0° |
| C20 | C17 | C18 | H18 | 179.0° | 60.0° |
| C20 | C17 | C18 | H19 | 61.0° | 60.0° |
| C20 | C17 | C19 | H20 | 61.8° | 60.0° |
| C20 | C17 | C19 | H21 | 178.1° | 60.0° |
| C20 | C17 | C19 | H22 | 58.2° | 180.0° |
| C6 | C7 | C8 | C9 | 0.1° | 0.0° |
| C6 | C7 | C8 | H1 | 180.0° | 180.0° |
| C6 | C7 | C8 | N5 | 179.9° | 180.0° |
| C7 | C6 | C11 | H10 | 179.2° | 179.7° |
| S1 | C9 | C8 | C7 | 179.8° | 180.0° |
| S1 | C9 | C8 | N5 | 0.2° | 0.1° |
| C9 | S1 | C12 | N5 | 11.7° | 0.0° |
| C9 | S1 | C12 | C13 | 167.4° | 180.0° |
| S1 | C9 | C10 | H2 | 0.5° | 0.1° |
| C9 | C8 | C7 | N5 | 180.0° | 180.0° |
| C8 | C9 | S1 | C12 | 5.8° | 0.1° |
| C9 | C8 | N5 | C12 | 8.7° | 0.0° |
| C9 | C8 | C7 | H1 | 179.9° | 180.0° |
| C8 | C9 | C10 | H2 | 179.9° | 179.7° |
| C7 | C8 | N5 | C12 | 171.3° | 180.0° |
| S1 | C12 | N5 | C8 | 13.8° | 0.0° |
| S1 | C12 | N5 | C13 | 179.0° | 180.0° |
| S1 | C12 | C13 | C14 | 9.7° | 60.0° |
| S1 | C12 | C13 | C16 | 113.5° | 60.0° |
| S1 | C12 | C13 | H3 | 128.6° | 180.0° |
| C8 | N5 | C12 | C13 | 165.2° | 180.0° |
| N5 | C8 | C7 | H1 | 0.1° | 0.1° |
| N5 | C12 | C13 | C14 | 171.3° | 120.0° |
| N5 | C12 | C13 | C16 | 65.5° | 120.0° |
| N5 | C12 | C13 | H3 | 52.4° | 0.0° |
| C12 | C13 | C14 | C16 | 122.3° | 120.0° |
| C12 | C13 | C14 | H3 | 119.1° | 120.0° |
| C12 | C13 | C14 | C15 | 169.4° | 175.0° |
| C12 | C13 | C16 | H3 | 118.1° | 120.1° |
| C12 | C13 | C14 | H12 | 48.7° | 65.0° |
| C12 | C13 | C14 | H13 | 70.0° | 55.0° |
| C12 | C13 | C16 | H14 | 180.0° | 60.0° |
| C12 | C13 | C16 | H15 | 60.0° | 180.0° |
| C12 | C13 | C16 | H16 | 60.0° | 60.0° |
| C13 | C14 | C15 | H12 | 120.6° | 120.0° |
| C13 | C14 | C15 | H13 | 120.6° | 120.0° |
| C14 | C13 | C16 | H3 | 118.5° | 119.9° |
| C13 | C14 | C15 | H4 | 180.0° | 60.0° |
| C13 | C14 | C15 | H5 | 60.0° | 60.0° |
| C13 | C14 | C15 | H6 | 60.0° | 180.0° |
| C13 | C14 | H12 | H13 | 118.0° | 120.0° |
| C14 | C13 | C16 | H14 | 56.6° | 60.0° |
| C14 | C13 | C16 | H15 | 176.7° | 60.0° |
| C14 | C13 | C16 | H16 | 63.4° | 180.0° |
| C15 | C14 | C13 | C16 | 47.1° | 65.0° |
| C15 | C14 | C13 | H3 | 71.5° | 55.0° |
| C14 | C15 | H4 | H5 | 120.0° | 120.0° |
| C14 | C15 | H4 | H6 | 120.0° | 120.0° |
| C14 | C15 | H5 | H6 | 120.0° | 119.9° |
| C15 | C14 | H12 | H13 | 118.0° | 120.0° |
| C16 | C13 | C14 | H12 | 73.5° | 55.1° |
| C16 | C13 | C14 | H13 | 167.8° | 175.0° |
| C13 | C16 | H14 | H15 | 120.0° | 120.0° |
| C13 | C16 | H14 | H16 | 120.0° | 120.0° |
| C13 | C16 | H15 | H16 | 120.0° | 120.1° |
| H2 | C10 | C11 | H10 | 0.5° | 0.0° |
| H3 | C13 | C14 | H12 | 167.9° | 175.0° |
| H3 | C13 | C14 | H13 | 49.2° | 65.0° |
| H3 | C13 | C16 | H14 | 61.9° | 180.0° |
| H3 | C13 | C16 | H15 | 58.1° | 60.0° |
| H3 | C13 | C16 | H16 | 178.1° | 60.1° |
| H4 | C15 | H5 | H6 | 120.0° | 120.0° |
| H4 | C15 | C14 | H12 | 59.3° | 180.0° |
| H4 | C15 | C14 | H13 | 59.4° | 60.0° |
| H5 | C15 | C14 | H12 | 179.4° | 60.0° |
| H5 | C15 | C14 | H13 | 60.6° | 180.0° |
| H6 | C15 | C14 | H12 | 60.7° | 60.0° |
| H6 | C15 | C14 | H13 | 179.4° | 60.1° |
| H7 | C20 | H8 | H9 | 120.0° | 120.0° |
| H14 | C16 | H15 | H16 | 120.0° | 119.9° |
| H17 | C18 | H18 | H19 | 120.0° | 120.0° |
| H20 | C19 | H21 | H22 | 120.0° | 120.1° |
