083
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| N2 | C7 | sing | 1.37Å | 1.36Å | |
| C7 | C6 | sing | 1.48Å | 1.50Å | |
| C7 | N3 | doub | 1.31Å | 1.26Å | |
| C6 | N1 | sing | 1.33Å | 1.36Å | Aromatic |
| C6 | N6 | doub | 1.33Å | 1.36Å | Aromatic |
| N1 | C4 | doub | 1.32Å | 1.35Å | Aromatic |
| C4 | C5 | sing | 1.51Å | 1.50Å | |
| C4 | C3 | sing | 1.39Å | 1.40Å | Aromatic |
| C3 | C2 | doub | 1.39Å | 1.39Å | Aromatic |
| N6 | C2 | sing | 1.32Å | 1.35Å | Aromatic |
| C2 | C1 | sing | 1.51Å | 1.51Å | |
| N3 | C8 | sing | 1.36Å | 1.39Å | |
| C8 | C21 | sing | 1.46Å | 1.39Å | Aromatic |
| C8 | N4 | doub | 1.32Å | 1.36Å | Aromatic |
| C21 | C20 | sing | 1.40Å | 1.41Å | Aromatic |
| C21 | C16 | doub | 1.42Å | 1.40Å | Aromatic |
| C20 | C19 | doub | 1.37Å | 1.39Å | Aromatic |
| C19 | C18 | sing | 1.39Å | 1.40Å | Aromatic |
| C18 | C17 | doub | 1.36Å | 1.40Å | Aromatic |
| C17 | C16 | sing | 1.40Å | 1.40Å | Aromatic |
| C16 | C15 | sing | 1.41Å | 1.40Å | Aromatic |
| C15 | C9 | doub | 1.38Å | 1.41Å | Aromatic |
| C9 | N4 | sing | 1.33Å | 1.36Å | Aromatic |
| C9 | C10 | sing | 1.48Å | 1.40Å | |
| C10 | N5 | doub | 1.33Å | 1.36Å | Aromatic |
| C10 | C11 | sing | 1.39Å | 1.40Å | Aromatic |
| N5 | C14 | sing | 1.32Å | 1.36Å | Aromatic |
| C14 | C13 | doub | 1.38Å | 1.39Å | Aromatic |
| C13 | C12 | sing | 1.39Å | 1.39Å | Aromatic |
| C12 | C11 | doub | 1.38Å | 1.40Å | Aromatic |
| N2 | H21N | sing | 0.97Å | 1.00Å | |
| N2 | H22N | sing | 0.97Å | 1.00Å | |
| C5 | H51C | sing | 1.09Å | 1.10Å | |
| C5 | H52C | sing | 1.09Å | 1.10Å | |
| C5 | H53C | sing | 1.09Å | 1.10Å | |
| C3 | H3 | sing | 1.08Å | 1.08Å | |
| C1 | H11C | sing | 1.09Å | 1.10Å | |
| C1 | H12C | sing | 1.09Å | 1.10Å | |
| C1 | H13C | sing | 1.09Å | 1.10Å | |
| C20 | H20 | sing | 1.08Å | 1.08Å | |
| C19 | H19 | sing | 1.08Å | 1.08Å | |
| C18 | H18 | sing | 1.08Å | 1.08Å | |
| C17 | H17 | sing | 1.08Å | 1.08Å | |
| C15 | H15 | sing | 1.08Å | 1.08Å | |
| C11 | H11 | sing | 1.08Å | 1.08Å | |
| C14 | H14 | sing | 1.08Å | 1.08Å | |
| C13 | H13 | sing | 1.08Å | 1.08Å | |
| C12 | H12 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| N2 | C7 | C6 | 121.5° | 120.0° |
| N2 | C7 | N3 | 122.2° | 120.0° |
| C7 | N2 | H21N | 120.0° | 120.0° |
| C7 | N2 | H22N | 120.0° | 120.0° |
| C6 | C7 | N3 | 116.3° | 120.0° |
| C7 | C6 | N1 | 118.7° | 119.2° |
| C7 | C6 | N6 | 120.1° | 119.2° |
| C7 | N3 | C8 | 125.6° | 120.1° |
| N1 | C6 | N6 | 121.2° | 121.6° |
| C6 | N1 | C4 | 119.5° | 120.7° |
| C6 | N6 | C2 | 121.0° | 120.7° |
| N1 | C4 | C5 | 119.9° | 120.4° |
| N1 | C4 | C3 | 120.2° | 119.2° |
| C5 | C4 | C3 | 120.0° | 120.4° |
| C4 | C5 | H51C | 109.5° | 109.4° |
| C4 | C5 | H52C | 109.5° | 109.5° |
| C4 | C5 | H53C | 109.5° | 109.4° |
| C4 | C3 | C2 | 119.4° | 118.5° |
| C4 | C3 | H3 | 120.3° | 120.8° |
| C3 | C2 | N6 | 118.6° | 119.2° |
| C3 | C2 | C1 | 120.9° | 120.5° |
| C2 | C3 | H3 | 120.3° | 120.7° |
| N6 | C2 | C1 | 120.4° | 120.4° |
| C2 | C1 | H11C | 109.5° | 109.4° |
| C2 | C1 | H12C | 109.5° | 109.5° |
| C2 | C1 | H13C | 109.5° | 109.5° |
| N3 | C8 | C21 | 117.4° | 120.4° |
| N3 | C8 | N4 | 122.1° | 120.3° |
| C21 | C8 | N4 | 120.5° | 119.3° |
| C8 | C21 | C20 | 120.4° | 122.1° |
| C8 | C21 | C16 | 118.6° | 118.4° |
| C8 | N4 | C9 | 122.4° | 122.4° |
| C20 | C21 | C16 | 121.0° | 119.5° |
| C21 | C20 | C19 | 120.0° | 119.5° |
| C21 | C20 | H20 | 120.0° | 120.2° |
| C21 | C16 | C17 | 118.9° | 119.5° |
| C21 | C16 | C15 | 119.9° | 118.3° |
| C20 | C19 | C18 | 119.3° | 121.0° |
| C19 | C20 | H20 | 120.0° | 120.3° |
| C20 | C19 | H19 | 120.4° | 119.5° |
| C19 | C18 | C17 | 121.0° | 121.0° |
| C18 | C19 | H19 | 120.3° | 119.5° |
| C19 | C18 | H18 | 119.5° | 119.5° |
| C18 | C17 | C16 | 120.0° | 119.4° |
| C17 | C18 | H18 | 119.5° | 119.5° |
| C18 | C17 | H17 | 120.0° | 120.3° |
| C17 | C16 | C15 | 121.3° | 122.1° |
| C16 | C17 | H17 | 120.0° | 120.3° |
| C16 | C15 | C9 | 119.9° | 119.3° |
| C16 | C15 | H15 | 120.0° | 120.3° |
| C15 | C9 | N4 | 118.6° | 122.4° |
| C15 | C9 | C10 | 122.1° | 118.8° |
| C9 | C15 | H15 | 120.1° | 120.4° |
| N4 | C9 | C10 | 119.3° | 118.8° |
| C9 | C10 | N5 | 120.6° | 119.7° |
| C9 | C10 | C11 | 120.6° | 119.7° |
| N5 | C10 | C11 | 118.8° | 120.5° |
| C10 | N5 | C14 | 122.0° | 121.6° |
| C10 | C11 | C12 | 120.1° | 119.1° |
| C10 | C11 | H11 | 119.9° | 120.4° |
| N5 | C14 | C13 | 120.4° | 120.9° |
| N5 | C14 | H14 | 119.8° | 119.5° |
| C14 | C13 | C12 | 119.1° | 119.4° |
| C13 | C14 | H14 | 119.8° | 119.6° |
| C14 | C13 | H13 | 120.5° | 120.3° |
| C13 | C12 | C11 | 119.6° | 118.5° |
| C12 | C13 | H13 | 120.5° | 120.3° |
| C13 | C12 | H12 | 120.1° | 120.7° |
| C12 | C11 | H11 | 120.0° | 120.5° |
| C11 | C12 | H12 | 120.2° | 120.8° |
| H21N | N2 | H22N | 120.0° | 120.0° |
| H51C | C5 | H52C | 109.5° | 109.5° |
| H51C | C5 | H53C | 109.5° | 109.5° |
| H52C | C5 | H53C | 109.5° | 109.5° |
| H11C | C1 | H12C | 109.4° | 109.5° |
| H11C | C1 | H13C | 109.5° | 109.4° |
| H12C | C1 | H13C | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| N2 | C7 | C6 | N3 | 179.7° | 180.0° |
| N2 | C7 | C6 | N1 | 179.7° | 0.1° |
| N2 | C7 | C6 | N6 | 0.0° | 179.7° |
| N2 | C7 | N3 | C8 | 0.4° | 5.3° |
| C7 | N2 | H21N | H22N | 180.0° | 179.8° |
| C7 | C6 | N1 | N6 | 179.6° | 179.6° |
| C7 | C6 | N1 | C4 | 179.9° | 180.0° |
| C7 | C6 | N6 | C2 | 180.0° | 179.7° |
| C6 | C7 | N3 | C8 | 179.9° | 174.6° |
| C6 | C7 | N2 | H21N | 179.7° | 5.3° |
| C6 | C7 | N2 | H22N | 0.3° | 174.5° |
| N3 | C7 | C6 | N1 | 0.1° | 180.0° |
| N3 | C7 | C6 | N6 | 179.7° | 0.4° |
| C7 | N3 | C8 | C21 | 179.7° | 95.2° |
| C7 | N3 | C8 | N4 | 0.3° | 85.0° |
| N3 | C7 | N2 | H21N | 0.0° | 174.8° |
| N3 | C7 | N2 | H22N | 180.0° | 5.5° |
| C6 | N1 | C4 | C5 | 179.8° | 179.9° |
| C6 | N1 | C4 | C3 | 0.3° | 0.0° |
| N1 | C6 | N6 | C2 | 0.3° | 0.7° |
| N6 | C6 | N1 | C4 | 0.4° | 0.4° |
| C6 | N6 | C2 | C3 | 0.1° | 0.6° |
| C6 | N6 | C2 | C1 | 179.9° | 179.7° |
| N1 | C4 | C5 | C3 | 179.9° | 180.0° |
| N1 | C4 | C3 | C2 | 0.1° | 0.0° |
| N1 | C4 | C5 | H51C | 0.0° | 90.0° |
| N1 | C4 | C5 | H52C | 120.0° | 150.0° |
| N1 | C4 | C5 | H53C | 120.0° | 30.0° |
| N1 | C4 | C3 | H3 | 179.9° | 180.0° |
| C5 | C4 | C3 | C2 | 180.0° | 180.0° |
| C4 | C5 | H51C | H52C | 120.0° | 120.0° |
| C4 | C5 | H51C | H53C | 120.0° | 119.9° |
| C4 | C5 | H52C | H53C | 120.0° | 120.0° |
| C5 | C4 | C3 | H3 | 0.0° | 0.0° |
| C4 | C3 | C2 | H3 | 180.0° | 179.9° |
| C4 | C3 | C2 | N6 | 0.1° | 0.2° |
| C4 | C3 | C2 | C1 | 179.9° | 180.0° |
| C3 | C4 | C5 | H51C | 179.9° | 90.0° |
| C3 | C4 | C5 | H52C | 59.9° | 30.0° |
| C3 | C4 | C5 | H53C | 60.1° | 150.0° |
| C3 | C2 | N6 | C1 | 180.0° | 179.8° |
| C3 | C2 | C1 | H11C | 180.0° | 90.0° |
| C3 | C2 | C1 | H12C | 60.0° | 150.0° |
| C3 | C2 | C1 | H13C | 60.0° | 29.9° |
| N6 | C2 | C3 | H3 | 180.0° | 179.7° |
| N6 | C2 | C1 | H11C | 0.0° | 89.8° |
| N6 | C2 | C1 | H12C | 120.0° | 30.2° |
| N6 | C2 | C1 | H13C | 120.0° | 150.3° |
| C1 | C2 | C3 | H3 | 0.0° | 0.1° |
| C2 | C1 | H11C | H12C | 120.0° | 120.0° |
| C2 | C1 | H11C | H13C | 120.0° | 119.9° |
| C2 | C1 | H12C | H13C | 120.0° | 120.0° |
| N3 | C8 | C21 | N4 | 180.0° | 179.8° |
| N3 | C8 | C21 | C20 | 0.3° | 0.1° |
| N3 | C8 | C21 | C16 | 179.7° | 180.0° |
| N3 | C8 | N4 | C9 | 179.9° | 179.7° |
| C8 | C21 | C20 | C16 | 179.4° | 179.9° |
| C8 | C21 | C20 | C19 | 179.8° | 180.0° |
| C8 | C21 | C16 | C17 | 179.9° | 180.0° |
| C8 | C21 | C16 | C15 | 0.3° | 0.0° |
| C21 | C8 | N4 | C9 | 0.2° | 0.4° |
| C8 | C21 | C20 | H20 | 0.3° | 0.1° |
| N4 | C8 | C21 | C20 | 179.7° | 179.7° |
| N4 | C8 | C21 | C16 | 0.3° | 0.2° |
| C8 | N4 | C9 | C15 | 0.0° | 0.5° |
| C8 | N4 | C9 | C10 | 179.8° | 179.8° |
| C21 | C20 | C19 | H20 | 180.0° | 179.9° |
| C21 | C20 | C19 | C18 | 0.1° | 0.1° |
| C20 | C21 | C16 | C17 | 0.4° | 0.1° |
| C20 | C21 | C16 | C15 | 179.7° | 179.9° |
| C21 | C20 | C19 | H19 | 179.9° | 180.0° |
| C16 | C21 | C20 | C19 | 0.4° | 0.1° |
| C21 | C16 | C17 | C18 | 0.1° | 0.1° |
| C21 | C16 | C17 | C15 | 179.8° | 180.0° |
| C21 | C16 | C15 | C9 | 0.1° | 0.0° |
| C16 | C21 | C20 | H20 | 179.7° | 180.0° |
| C21 | C16 | C17 | H17 | 179.9° | 180.0° |
| C21 | C16 | C15 | H15 | 179.9° | 179.9° |
| C20 | C19 | C18 | H19 | 180.0° | 180.0° |
| C20 | C19 | C18 | C17 | 0.4° | 0.1° |
| C20 | C19 | C18 | H18 | 179.5° | 180.0° |
| C19 | C18 | C17 | H18 | 180.0° | 179.9° |
| C19 | C18 | C17 | C16 | 0.4° | 0.1° |
| C18 | C19 | C20 | H20 | 179.9° | 180.0° |
| C19 | C18 | C17 | H17 | 179.6° | 180.0° |
| C18 | C17 | C16 | H17 | 180.0° | 179.9° |
| C18 | C17 | C16 | C15 | 179.9° | 179.9° |
| C17 | C18 | C19 | H19 | 179.5° | 180.0° |
| C17 | C16 | C15 | C9 | 180.0° | 179.9° |
| C16 | C17 | C18 | H18 | 179.6° | 180.0° |
| C17 | C16 | C15 | H15 | 0.0° | 0.1° |
| C16 | C15 | C9 | H15 | 180.0° | 179.9° |
| C16 | C15 | C9 | N4 | 0.0° | 0.3° |
| C16 | C15 | C9 | C10 | 179.8° | 180.0° |
| C15 | C16 | C17 | H17 | 0.1° | 0.1° |
| C15 | C9 | N4 | C10 | 179.8° | 179.7° |
| C15 | C9 | C10 | N5 | 0.1° | 0.1° |
| C15 | C9 | C10 | C11 | 179.8° | 179.7° |
| N4 | C9 | C10 | N5 | 179.9° | 179.8° |
| N4 | C9 | C10 | C11 | 0.0° | 0.1° |
| N4 | C9 | C15 | H15 | 180.0° | 179.8° |
| C9 | C10 | N5 | C11 | 179.9° | 179.7° |
| C9 | C10 | N5 | C14 | 179.8° | 180.0° |
| C9 | C10 | C11 | C12 | 179.8° | 179.8° |
| C10 | C9 | C15 | H15 | 0.2° | 0.1° |
| C9 | C10 | C11 | H11 | 0.1° | 0.0° |
| C10 | N5 | C14 | C13 | 0.1° | 0.0° |
| N5 | C10 | C11 | C12 | 0.2° | 0.5° |
| N5 | C10 | C11 | H11 | 179.8° | 179.8° |
| C10 | N5 | C14 | H14 | 179.9° | 180.0° |
| C11 | C10 | N5 | C14 | 0.3° | 0.3° |
| C10 | C11 | C12 | C13 | 0.1° | 0.5° |
| C10 | C11 | C12 | H11 | 180.0° | 179.7° |
| C10 | C11 | C12 | H12 | 179.9° | 179.7° |
| N5 | C14 | C13 | H14 | 180.0° | 180.0° |
| N5 | C14 | C13 | C12 | 0.1° | 0.1° |
| N5 | C14 | C13 | H13 | 179.9° | 179.9° |
| C14 | C13 | C12 | H13 | 180.0° | 179.9° |
| C14 | C13 | C12 | C11 | 0.1° | 0.3° |
| C14 | C13 | C12 | H12 | 179.9° | 179.9° |
| C13 | C12 | C11 | H12 | 180.0° | 179.8° |
| C13 | C12 | C11 | H11 | 179.9° | 179.8° |
| C12 | C13 | C14 | H14 | 180.0° | 180.0° |
| C11 | C12 | C13 | H13 | 179.9° | 179.8° |
| H51C | C5 | H52C | H53C | 120.0° | 120.1° |
| H11C | C1 | H12C | H13C | 120.0° | 120.0° |
| H20 | C20 | C19 | H19 | 0.1° | 0.0° |
| H19 | C19 | C18 | H18 | 0.5° | 0.0° |
| H18 | C18 | C17 | H17 | 0.4° | 0.1° |
| H11 | C11 | C12 | H12 | 0.1° | 0.1° |
| H14 | C14 | C13 | H13 | 0.1° | 0.1° |
| H13 | C13 | C12 | H12 | 0.1° | 0.0° |
