N61
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C17 | N5 | doub | 1.32Å | 1.37Å | Aromatic |
| C17 | C18 | sing | 1.38Å | 1.36Å | Aromatic |
| N5 | C16 | sing | 1.32Å | 1.37Å | Aromatic |
| C18 | C14 | doub | 1.39Å | 1.41Å | Aromatic |
| C16 | C15 | doub | 1.38Å | 1.35Å | Aromatic |
| C14 | C15 | sing | 1.39Å | 1.42Å | Aromatic |
| C14 | O2 | sing | 1.36Å | 1.40Å | |
| O2 | C13 | sing | 1.36Å | 1.37Å | |
| C13 | C12 | doub | 1.39Å | 1.37Å | Aromatic |
| C13 | C19 | sing | 1.39Å | 1.40Å | Aromatic |
| C12 | C11 | sing | 1.38Å | 1.41Å | Aromatic |
| C19 | C20 | doub | 1.38Å | 1.42Å | Aromatic |
| C11 | C10 | doub | 1.39Å | 1.40Å | Aromatic |
| C20 | C10 | sing | 1.39Å | 1.37Å | Aromatic |
| C10 | N4 | sing | 1.40Å | 1.45Å | |
| N4 | C9 | sing | 1.35Å | 1.45Å | |
| C9 | O1 | doub | 1.22Å | 1.23Å | |
| C9 | N3 | sing | 1.35Å | 1.47Å | |
| N3 | C8 | sing | 1.39Å | 1.48Å | |
| C7 | C8 | doub | 1.36Å | 1.38Å | Aromatic |
| C7 | C2 | sing | 1.40Å | 1.43Å | Aromatic |
| C8 | N1 | sing | 1.35Å | 1.36Å | Aromatic |
| C4 | C3 | sing | 1.53Å | 1.50Å | |
| N1 | C1 | sing | 1.47Å | 1.47Å | |
| N1 | N2 | sing | 1.40Å | 1.39Å | Aromatic |
| C2 | C3 | sing | 1.51Å | 1.54Å | |
| C2 | N2 | doub | 1.31Å | 1.33Å | Aromatic |
| C6 | C3 | sing | 1.53Å | 1.52Å | |
| C3 | C5 | sing | 1.53Å | 1.48Å | |
| N3 | H1 | sing | 0.97Å | 1.00Å | |
| C7 | H2 | sing | 1.08Å | 1.08Å | |
| C6 | H3 | sing | 1.09Å | 1.10Å | |
| C6 | H4 | sing | 1.09Å | 1.10Å | |
| C6 | H5 | sing | 1.09Å | 1.10Å | |
| C5 | H6 | sing | 1.09Å | 1.10Å | |
| C5 | H7 | sing | 1.09Å | 1.10Å | |
| C5 | H8 | sing | 1.09Å | 1.10Å | |
| C4 | H9 | sing | 1.09Å | 1.10Å | |
| C4 | H10 | sing | 1.09Å | 1.10Å | |
| C4 | H11 | sing | 1.09Å | 1.10Å | |
| C1 | H12 | sing | 1.09Å | 1.10Å | |
| C1 | H13 | sing | 1.09Å | 1.10Å | |
| C1 | H14 | sing | 1.09Å | 1.10Å | |
| N4 | H15 | sing | 0.97Å | 1.00Å | |
| C20 | H16 | sing | 1.08Å | 1.08Å | |
| C19 | H17 | sing | 1.08Å | 1.08Å | |
| C12 | H18 | sing | 1.08Å | 1.08Å | |
| C11 | H19 | sing | 1.08Å | 1.08Å | |
| C18 | H20 | sing | 1.08Å | 1.08Å | |
| C17 | H21 | sing | 1.08Å | 1.08Å | |
| C16 | H22 | sing | 1.08Å | 1.08Å | |
| C15 | H23 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| N5 | C17 | C18 | 120.5° | 120.8° |
| C17 | N5 | C16 | 121.6° | 121.9° |
| N5 | C17 | H21 | 119.8° | 119.6° |
| C17 | C18 | C14 | 119.2° | 119.1° |
| C17 | C18 | H20 | 120.4° | 120.4° |
| C18 | C17 | H21 | 119.7° | 119.6° |
| N5 | C16 | C15 | 119.9° | 120.8° |
| N5 | C16 | H22 | 120.1° | 119.6° |
| C18 | C14 | C15 | 119.0° | 118.3° |
| C18 | C14 | O2 | 118.5° | 120.9° |
| C14 | C18 | H20 | 120.4° | 120.5° |
| C16 | C15 | C14 | 119.8° | 119.1° |
| C15 | C16 | H22 | 120.0° | 119.6° |
| C16 | C15 | H23 | 120.1° | 120.4° |
| C15 | C14 | O2 | 122.5° | 120.8° |
| C14 | C15 | H23 | 120.1° | 120.5° |
| C14 | O2 | C13 | 114.9° | 118.0° |
| O2 | C13 | C12 | 118.2° | 120.0° |
| O2 | C13 | C19 | 121.8° | 120.0° |
| C12 | C13 | C19 | 119.9° | 120.0° |
| C13 | C12 | C11 | 120.1° | 120.0° |
| C13 | C12 | H18 | 120.0° | 120.0° |
| C13 | C19 | C20 | 119.9° | 120.0° |
| C13 | C19 | H17 | 120.0° | 120.0° |
| C12 | C11 | C10 | 120.3° | 120.0° |
| C11 | C12 | H18 | 119.9° | 120.0° |
| C12 | C11 | H19 | 119.8° | 120.0° |
| C19 | C20 | C10 | 119.9° | 120.0° |
| C19 | C20 | H16 | 120.1° | 120.0° |
| C20 | C19 | H17 | 120.1° | 120.0° |
| C11 | C10 | C20 | 119.8° | 119.9° |
| C11 | C10 | N4 | 115.9° | 120.0° |
| C10 | C11 | H19 | 119.9° | 120.0° |
| C20 | C10 | N4 | 124.3° | 120.1° |
| C10 | C20 | H16 | 120.1° | 120.0° |
| C10 | N4 | C9 | 126.5° | 120.0° |
| C10 | N4 | H15 | 116.7° | 120.1° |
| N4 | C9 | O1 | 123.2° | 120.0° |
| N4 | C9 | N3 | 116.2° | 120.0° |
| C9 | N4 | H15 | 116.7° | 120.0° |
| O1 | C9 | N3 | 120.5° | 120.0° |
| C9 | N3 | C8 | 121.3° | 120.0° |
| C9 | N3 | H1 | 119.4° | 120.0° |
| N3 | C8 | C7 | 126.1° | 126.2° |
| N3 | C8 | N1 | 125.5° | 126.2° |
| C8 | N3 | H1 | 119.3° | 120.0° |
| C8 | C7 | C2 | 106.6° | 107.8° |
| C7 | C8 | N1 | 108.4° | 107.6° |
| C8 | C7 | H2 | 126.7° | 126.1° |
| C7 | C2 | C3 | 125.9° | 125.8° |
| C7 | C2 | N2 | 107.7° | 108.3° |
| C2 | C7 | H2 | 126.7° | 126.0° |
| C8 | N1 | C1 | 125.0° | 126.1° |
| C8 | N1 | N2 | 108.1° | 107.9° |
| C4 | C3 | C2 | 108.6° | 109.5° |
| C4 | C3 | C6 | 109.4° | 109.5° |
| C4 | C3 | C5 | 109.3° | 109.5° |
| C3 | C4 | H9 | 109.5° | 109.5° |
| C3 | C4 | H10 | 109.5° | 109.5° |
| C3 | C4 | H11 | 109.4° | 109.5° |
| C1 | N1 | N2 | 126.8° | 126.0° |
| N1 | C1 | H12 | 109.5° | 109.5° |
| N1 | C1 | H13 | 109.5° | 109.5° |
| N1 | C1 | H14 | 109.5° | 109.4° |
| N1 | N2 | C2 | 109.2° | 108.4° |
| C3 | C2 | N2 | 126.4° | 125.8° |
| C2 | C3 | C6 | 109.5° | 109.5° |
| C2 | C3 | C5 | 109.2° | 109.5° |
| C6 | C3 | C5 | 110.7° | 109.5° |
| C3 | C6 | H3 | 109.5° | 109.5° |
| C3 | C6 | H4 | 109.5° | 109.5° |
| C3 | C6 | H5 | 109.4° | 109.5° |
| C3 | C5 | H6 | 109.5° | 109.5° |
| C3 | C5 | H7 | 109.5° | 109.5° |
| C3 | C5 | H8 | 109.5° | 109.5° |
| H3 | C6 | H4 | 109.5° | 109.4° |
| H3 | C6 | H5 | 109.5° | 109.5° |
| H4 | C6 | H5 | 109.5° | 109.5° |
| H6 | C5 | H7 | 109.5° | 109.5° |
| H6 | C5 | H8 | 109.5° | 109.4° |
| H7 | C5 | H8 | 109.5° | 109.5° |
| H9 | C4 | H10 | 109.4° | 109.4° |
| H9 | C4 | H11 | 109.5° | 109.4° |
| H10 | C4 | H11 | 109.5° | 109.5° |
| H12 | C1 | H13 | 109.4° | 109.5° |
| H12 | C1 | H14 | 109.4° | 109.4° |
| H13 | C1 | H14 | 109.5° | 109.4° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| N5 | C17 | C18 | H21 | 180.0° | 180.0° |
| N5 | C17 | C18 | C14 | 0.1° | 0.0° |
| C17 | N5 | C16 | C15 | 0.2° | 0.0° |
| N5 | C17 | C18 | H20 | 180.0° | 180.0° |
| C17 | N5 | C16 | H22 | 179.7° | 179.9° |
| C18 | C17 | N5 | C16 | 0.1° | 0.0° |
| C17 | C18 | C14 | H20 | 180.0° | 180.0° |
| C17 | C18 | C14 | C15 | 0.1° | 0.0° |
| C17 | C18 | C14 | O2 | 179.7° | 179.7° |
| N5 | C16 | C15 | H22 | 180.0° | 179.9° |
| N5 | C16 | C15 | C14 | 0.3° | 0.0° |
| C16 | N5 | C17 | H21 | 179.9° | 180.0° |
| N5 | C16 | C15 | H23 | 179.7° | 179.7° |
| C18 | C14 | C15 | C16 | 0.3° | 0.0° |
| C18 | C14 | C15 | O2 | 179.6° | 179.7° |
| C18 | C14 | O2 | C13 | 156.9° | 6.2° |
| C14 | C18 | C17 | H21 | 179.9° | 180.0° |
| C18 | C14 | C15 | H23 | 179.7° | 179.7° |
| C16 | C15 | C14 | H23 | 180.0° | 179.7° |
| C16 | C15 | C14 | O2 | 179.9° | 179.7° |
| C15 | C14 | O2 | C13 | 23.5° | 173.5° |
| C15 | C14 | C18 | H20 | 179.9° | 180.0° |
| C14 | C15 | C16 | H22 | 179.7° | 179.9° |
| C14 | O2 | C13 | C12 | 107.1° | 101.6° |
| C14 | O2 | C13 | C19 | 74.7° | 78.8° |
| O2 | C14 | C18 | H20 | 0.3° | 0.3° |
| O2 | C14 | C15 | H23 | 0.2° | 0.0° |
| O2 | C13 | C12 | C19 | 178.2° | 179.7° |
| O2 | C13 | C12 | C11 | 179.2° | 180.0° |
| O2 | C13 | C19 | C20 | 178.9° | 179.7° |
| O2 | C13 | C19 | H17 | 1.1° | 0.3° |
| O2 | C13 | C12 | H18 | 0.9° | 0.4° |
| C13 | C12 | C11 | H18 | 180.0° | 179.6° |
| C12 | C13 | C19 | C20 | 0.8° | 0.0° |
| C13 | C12 | C11 | C10 | 0.6° | 0.7° |
| C12 | C13 | C19 | H17 | 179.2° | 180.0° |
| C13 | C12 | C11 | H19 | 179.4° | 180.0° |
| C19 | C13 | C12 | C11 | 0.9° | 0.4° |
| C13 | C19 | C20 | H17 | 180.0° | 180.0° |
| C13 | C19 | C20 | C10 | 0.3° | 0.0° |
| C13 | C19 | C20 | H16 | 179.7° | 180.0° |
| C19 | C13 | C12 | H18 | 179.1° | 180.0° |
| C12 | C11 | C10 | H19 | 180.0° | 179.4° |
| C12 | C11 | C10 | C20 | 0.2° | 0.7° |
| C12 | C11 | C10 | N4 | 180.0° | 179.7° |
| C19 | C20 | C10 | C11 | 0.0° | 0.4° |
| C19 | C20 | C10 | H16 | 180.0° | 179.9° |
| C19 | C20 | C10 | N4 | 179.8° | 180.0° |
| C11 | C10 | C20 | N4 | 179.8° | 179.7° |
| C11 | C10 | N4 | C9 | 157.4° | 144.7° |
| C11 | C10 | N4 | H15 | 22.6° | 35.3° |
| C11 | C10 | C20 | H16 | 180.0° | 179.7° |
| C10 | C11 | C12 | H18 | 179.4° | 179.7° |
| C20 | C10 | N4 | C9 | 22.4° | 35.6° |
| C20 | C10 | N4 | H15 | 157.6° | 144.4° |
| C10 | C20 | C19 | H17 | 179.7° | 180.0° |
| C20 | C10 | C11 | H19 | 179.9° | 180.0° |
| C10 | N4 | C9 | H15 | 180.0° | 180.0° |
| C10 | N4 | C9 | O1 | 0.4° | 5.7° |
| C10 | N4 | C9 | N3 | 179.6° | 174.0° |
| N4 | C10 | C20 | H16 | 0.2° | 0.1° |
| N4 | C10 | C11 | H19 | 0.0° | 0.3° |
| N4 | C9 | O1 | N3 | 179.9° | 179.7° |
| N4 | C9 | N3 | C8 | 178.8° | 179.8° |
| N4 | C9 | N3 | H1 | 1.3° | 0.3° |
| O1 | C9 | N3 | C8 | 1.3° | 0.0° |
| O1 | C9 | N3 | H1 | 178.7° | 179.9° |
| O1 | C9 | N4 | H15 | 179.7° | 174.3° |
| C9 | N3 | C8 | H1 | 180.0° | 179.9° |
| C9 | N3 | C8 | C7 | 39.4° | 0.4° |
| C9 | N3 | C8 | N1 | 142.3° | 180.0° |
| N3 | C9 | N4 | H15 | 0.4° | 6.0° |
| N3 | C8 | C7 | N1 | 178.5° | 179.6° |
| N3 | C8 | C7 | C2 | 179.1° | 179.9° |
| N3 | C8 | N1 | C1 | 1.5° | 0.1° |
| N3 | C8 | N1 | N2 | 179.3° | 180.0° |
| N3 | C8 | C7 | H2 | 0.9° | 0.2° |
| C8 | C7 | C2 | H2 | 180.0° | 179.9° |
| C7 | C8 | N1 | C1 | 179.9° | 179.7° |
| C7 | C8 | N1 | N2 | 0.9° | 0.4° |
| C8 | C7 | C2 | C3 | 179.8° | 180.0° |
| C8 | C7 | C2 | N2 | 0.1° | 0.0° |
| C7 | C8 | N3 | H1 | 140.6° | 179.7° |
| C2 | C7 | C8 | N1 | 0.6° | 0.3° |
| C7 | C2 | C3 | C4 | 64.9° | 165.0° |
| C7 | C2 | N2 | N1 | 0.4° | 0.2° |
| C7 | C2 | C3 | N2 | 179.9° | 180.0° |
| C7 | C2 | C3 | C6 | 54.5° | 45.0° |
| C7 | C2 | C3 | C5 | 175.9° | 75.0° |
| C8 | N1 | C1 | N2 | 179.1° | 179.8° |
| C8 | N1 | N2 | C2 | 0.8° | 0.4° |
| N1 | C8 | N3 | H1 | 37.7° | 0.1° |
| N1 | C8 | C7 | H2 | 179.4° | 179.8° |
| C8 | N1 | C1 | H12 | 179.1° | 89.9° |
| C8 | N1 | C1 | H13 | 60.9° | 150.0° |
| C8 | N1 | C1 | H14 | 59.1° | 30.0° |
| C4 | C3 | C2 | C6 | 119.5° | 120.0° |
| C4 | C3 | C2 | C5 | 119.2° | 120.0° |
| C4 | C3 | C2 | N2 | 115.2° | 15.0° |
| C4 | C3 | C6 | C5 | 120.6° | 120.0° |
| C4 | C3 | C6 | H3 | 180.0° | 180.0° |
| C4 | C3 | C6 | H4 | 60.0° | 60.0° |
| C4 | C3 | C6 | H5 | 60.0° | 60.0° |
| C4 | C3 | C5 | H6 | 180.0° | 60.0° |
| C4 | C3 | C5 | H7 | 60.0° | 60.0° |
| C4 | C3 | C5 | H8 | 60.0° | 180.0° |
| C3 | C4 | H9 | H10 | 120.0° | 120.0° |
| C3 | C4 | H9 | H11 | 120.0° | 120.0° |
| C3 | C4 | H10 | H11 | 120.0° | 120.1° |
| C1 | N1 | N2 | C2 | 180.0° | 179.7° |
| N1 | C1 | H12 | H13 | 120.0° | 120.1° |
| N1 | C1 | H12 | H14 | 120.0° | 120.0° |
| N1 | C1 | H13 | H14 | 120.0° | 120.0° |
| N1 | N2 | C2 | C3 | 179.7° | 179.8° |
| N2 | N1 | C1 | H12 | 0.0° | 89.9° |
| N2 | N1 | C1 | H13 | 120.0° | 30.2° |
| N2 | N1 | C1 | H14 | 120.0° | 150.1° |
| C2 | C3 | C6 | C5 | 120.5° | 120.0° |
| C3 | C2 | C7 | H2 | 0.2° | 0.1° |
| C2 | C3 | C6 | H3 | 61.0° | 60.0° |
| C2 | C3 | C6 | H4 | 59.0° | 180.0° |
| C2 | C3 | C6 | H5 | 179.0° | 60.0° |
| C2 | C3 | C5 | H6 | 61.3° | 60.0° |
| C2 | C3 | C5 | H7 | 178.8° | 180.0° |
| C2 | C3 | C5 | H8 | 58.8° | 60.0° |
| C2 | C3 | C4 | H9 | 180.0° | 60.0° |
| C2 | C3 | C4 | H10 | 60.0° | 180.0° |
| C2 | C3 | C4 | H11 | 60.0° | 60.0° |
| N2 | C2 | C3 | C6 | 125.3° | 135.0° |
| N2 | C2 | C3 | C5 | 4.0° | 105.0° |
| N2 | C2 | C7 | H2 | 179.9° | 179.9° |
| C3 | C6 | H3 | H4 | 120.0° | 120.0° |
| C3 | C6 | H3 | H5 | 120.0° | 120.1° |
| C3 | C6 | H4 | H5 | 120.0° | 120.0° |
| C6 | C3 | C5 | H6 | 59.4° | 180.0° |
| C6 | C3 | C5 | H7 | 60.6° | 60.0° |
| C6 | C3 | C5 | H8 | 179.4° | 60.0° |
| C6 | C3 | C4 | H9 | 60.5° | 60.0° |
| C6 | C3 | C4 | H10 | 59.5° | 60.0° |
| C6 | C3 | C4 | H11 | 179.5° | 180.0° |
| C5 | C3 | C6 | H3 | 59.5° | 60.0° |
| C5 | C3 | C6 | H4 | 179.4° | 60.0° |
| C5 | C3 | C6 | H5 | 60.6° | 180.0° |
| C3 | C5 | H6 | H7 | 120.0° | 120.0° |
| C3 | C5 | H6 | H8 | 120.0° | 120.0° |
| C3 | C5 | H7 | H8 | 120.0° | 120.0° |
| C5 | C3 | C4 | H9 | 60.9° | 180.0° |
| C5 | C3 | C4 | H10 | 179.1° | 60.0° |
| C5 | C3 | C4 | H11 | 59.1° | 60.0° |
| H3 | C6 | H4 | H5 | 120.0° | 120.0° |
| H6 | C5 | H7 | H8 | 120.0° | 120.0° |
| H9 | C4 | H10 | H11 | 120.0° | 120.0° |
| H12 | C1 | H13 | H14 | 119.9° | 120.0° |
| H16 | C20 | C19 | H17 | 0.3° | 0.1° |
| H18 | C12 | C11 | H19 | 0.6° | 0.3° |
| H20 | C18 | C17 | H21 | 0.1° | 0.0° |
| H22 | C16 | C15 | H23 | 0.3° | 0.4° |
