50K
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| N2 | C5 | doub | 1.30Å | 1.26Å | |
| C5 | N1 | sing | 1.38Å | 1.34Å | |
| C5 | C3 | sing | 1.48Å | 1.50Å | |
| C4 | C3 | doub | 1.40Å | 1.40Å | Aromatic |
| C4 | C1 | sing | 1.36Å | 1.40Å | Aromatic |
| C3 | C2 | sing | 1.39Å | 1.39Å | Aromatic |
| C1 | C7 | doub | 1.39Å | 1.40Å | Aromatic |
| C2 | C6 | doub | 1.40Å | 1.39Å | Aromatic |
| C7 | C6 | sing | 1.41Å | 1.39Å | Aromatic |
| C7 | N3 | sing | 1.37Å | 1.35Å | Aromatic |
| C6 | C9 | sing | 1.46Å | 1.43Å | Aromatic |
| N3 | C8 | sing | 1.38Å | 1.36Å | Aromatic |
| C9 | C8 | doub | 1.36Å | 1.39Å | Aromatic |
| C8 | C10 | sing | 1.48Å | 1.50Å | |
| C10 | N4 | doub | 1.33Å | 1.36Å | Aromatic |
| C10 | C14 | sing | 1.40Å | 1.40Å | Aromatic |
| N4 | C11 | sing | 1.32Å | 1.36Å | Aromatic |
| C20 | C19 | sing | 1.53Å | 1.54Å | |
| C20 | C15 | sing | 1.53Å | 1.53Å | |
| C19 | C18 | sing | 1.53Å | 1.53Å | |
| C14 | C13 | doub | 1.38Å | 1.40Å | Aromatic |
| O1 | C15 | sing | 1.43Å | 1.44Å | |
| C11 | C15 | sing | 1.51Å | 1.51Å | |
| C11 | C12 | doub | 1.38Å | 1.40Å | Aromatic |
| C15 | C16 | sing | 1.53Å | 1.53Å | |
| C13 | C12 | sing | 1.39Å | 1.40Å | Aromatic |
| C18 | C17 | sing | 1.53Å | 1.54Å | |
| C16 | C17 | sing | 1.53Å | 1.54Å | |
| N1 | H1 | sing | 0.97Å | 1.00Å | |
| N1 | H2 | sing | 0.97Å | 1.00Å | |
| N3 | H3 | sing | 0.97Å | 1.00Å | |
| C4 | H4 | sing | 1.08Å | 1.08Å | |
| C13 | H5 | sing | 1.08Å | 1.08Å | |
| C17 | H6 | sing | 1.09Å | 1.10Å | |
| C17 | H7 | sing | 1.09Å | 1.10Å | |
| C20 | H8 | sing | 1.09Å | 1.10Å | |
| C20 | H9 | sing | 1.09Å | 1.10Å | |
| O1 | H10 | sing | 0.97Å | 0.95Å | |
| C19 | H11 | sing | 1.09Å | 1.10Å | |
| C19 | H12 | sing | 1.09Å | 1.10Å | |
| C18 | H13 | sing | 1.09Å | 1.10Å | |
| C18 | H14 | sing | 1.09Å | 1.10Å | |
| C16 | H15 | sing | 1.09Å | 1.10Å | |
| C16 | H16 | sing | 1.09Å | 1.10Å | |
| C12 | H17 | sing | 1.08Å | 1.08Å | |
| C14 | H18 | sing | 1.08Å | 1.08Å | |
| C1 | H19 | sing | 1.08Å | 1.08Å | |
| C9 | H20 | sing | 1.08Å | 1.08Å | |
| C2 | H21 | sing | 1.08Å | 1.08Å | |
| N2 | H22 | sing | 0.97Å | 1.00Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| N2 | C5 | N1 | 120.4° | 120.0° |
| N2 | C5 | C3 | 117.9° | 120.0° |
| C5 | N2 | H22 | 112.0° | 120.0° |
| N1 | C5 | C3 | 121.7° | 120.0° |
| C5 | N1 | H1 | 120.0° | 120.0° |
| C5 | N1 | H2 | 120.0° | 120.0° |
| C5 | C3 | C4 | 120.2° | 119.9° |
| C5 | C3 | C2 | 119.6° | 120.0° |
| C3 | C4 | C1 | 120.3° | 120.7° |
| C4 | C3 | C2 | 120.2° | 120.1° |
| C3 | C4 | H4 | 119.8° | 119.6° |
| C4 | C1 | C7 | 118.9° | 120.3° |
| C1 | C4 | H4 | 119.9° | 119.6° |
| C4 | C1 | H19 | 120.5° | 119.9° |
| C3 | C2 | C6 | 119.8° | 119.4° |
| C3 | C2 | H21 | 120.1° | 120.3° |
| C1 | C7 | C6 | 120.9° | 119.6° |
| C1 | C7 | N3 | 134.1° | 133.0° |
| C7 | C1 | H19 | 120.5° | 119.9° |
| C2 | C6 | C7 | 119.9° | 119.9° |
| C2 | C6 | C9 | 127.5° | 133.8° |
| C6 | C2 | H21 | 120.1° | 120.3° |
| C6 | C7 | N3 | 105.0° | 107.4° |
| C7 | C6 | C9 | 112.5° | 106.3° |
| C7 | N3 | C8 | 109.5° | 109.9° |
| C7 | N3 | H3 | 125.2° | 125.1° |
| C6 | C9 | C8 | 100.2° | 106.9° |
| C6 | C9 | H20 | 129.9° | 126.6° |
| N3 | C8 | C9 | 112.7° | 109.6° |
| N3 | C8 | C10 | 114.4° | 125.2° |
| C8 | N3 | H3 | 125.2° | 125.0° |
| C9 | C8 | C10 | 132.9° | 125.2° |
| C8 | C9 | H20 | 129.9° | 126.5° |
| C8 | C10 | N4 | 119.7° | 119.8° |
| C8 | C10 | C14 | 121.3° | 119.7° |
| N4 | C10 | C14 | 119.0° | 120.5° |
| C10 | N4 | C11 | 122.6° | 121.6° |
| C10 | C14 | C13 | 119.8° | 119.1° |
| C10 | C14 | H18 | 120.1° | 120.5° |
| N4 | C11 | C15 | 116.6° | 119.5° |
| N4 | C11 | C12 | 120.0° | 120.9° |
| C19 | C20 | C15 | 111.8° | 109.5° |
| C20 | C19 | C18 | 112.6° | 109.5° |
| C19 | C20 | H8 | 108.9° | 109.4° |
| C19 | C20 | H9 | 108.9° | 109.5° |
| C20 | C19 | H11 | 108.7° | 109.5° |
| C20 | C19 | H12 | 108.7° | 109.5° |
| C20 | C15 | O1 | 110.7° | 109.5° |
| C20 | C15 | C11 | 110.5° | 109.5° |
| C20 | C15 | C16 | 108.6° | 109.5° |
| C15 | C20 | H8 | 108.9° | 109.5° |
| C15 | C20 | H9 | 108.9° | 109.5° |
| C19 | C18 | C17 | 114.3° | 109.4° |
| C18 | C19 | H11 | 108.7° | 109.4° |
| C18 | C19 | H12 | 108.7° | 109.4° |
| C19 | C18 | H13 | 108.2° | 109.5° |
| C19 | C18 | H14 | 108.3° | 109.4° |
| C14 | C13 | C12 | 119.8° | 118.5° |
| C14 | C13 | H5 | 120.1° | 120.8° |
| C13 | C14 | H18 | 120.1° | 120.4° |
| O1 | C15 | C11 | 105.5° | 109.4° |
| O1 | C15 | C16 | 106.5° | 109.5° |
| C15 | O1 | H10 | 109.5° | 114.0° |
| C15 | C11 | C12 | 123.4° | 119.6° |
| C11 | C15 | C16 | 115.0° | 109.5° |
| C11 | C12 | C13 | 118.9° | 119.5° |
| C11 | C12 | H17 | 120.5° | 120.3° |
| C15 | C16 | C17 | 108.7° | 109.5° |
| C15 | C16 | H15 | 109.7° | 109.5° |
| C15 | C16 | H16 | 109.7° | 109.4° |
| C12 | C13 | H5 | 120.1° | 120.7° |
| C13 | C12 | H17 | 120.6° | 120.3° |
| C18 | C17 | C16 | 112.6° | 109.5° |
| C18 | C17 | H6 | 108.7° | 109.4° |
| C18 | C17 | H7 | 108.7° | 109.5° |
| C17 | C18 | H13 | 108.3° | 109.5° |
| C17 | C18 | H14 | 108.3° | 109.4° |
| C16 | C17 | H6 | 108.7° | 109.5° |
| C16 | C17 | H7 | 108.7° | 109.4° |
| C17 | C16 | H15 | 109.7° | 109.5° |
| C17 | C16 | H16 | 109.7° | 109.4° |
| H1 | N1 | H2 | 120.0° | 120.0° |
| H6 | C17 | H7 | 109.5° | 109.5° |
| H8 | C20 | H9 | 109.5° | 109.5° |
| H11 | C19 | H12 | 109.5° | 109.5° |
| H13 | C18 | H14 | 109.5° | 109.5° |
| H15 | C16 | H16 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| N2 | C5 | N1 | C3 | 178.4° | 180.0° |
| N2 | C5 | C3 | C4 | 1.6° | 180.0° |
| N2 | C5 | C3 | C2 | 177.3° | 0.1° |
| N2 | C5 | N1 | H1 | 178.4° | 179.9° |
| N2 | C5 | N1 | H2 | 1.6° | 0.3° |
| N1 | C5 | C3 | C4 | 180.0° | 0.0° |
| N1 | C5 | C3 | C2 | 1.1° | 179.9° |
| C5 | N1 | H1 | H2 | 180.0° | 179.6° |
| N1 | C5 | N2 | H22 | 178.4° | 180.0° |
| C5 | C3 | C4 | C2 | 178.9° | 179.9° |
| C5 | C3 | C4 | C1 | 179.4° | 180.0° |
| C5 | C3 | C2 | C6 | 179.0° | 179.9° |
| C3 | C5 | N1 | H1 | 0.0° | 0.1° |
| C3 | C5 | N1 | H2 | 180.0° | 179.7° |
| C5 | C3 | C4 | H4 | 0.6° | 0.0° |
| C5 | C3 | C2 | H21 | 1.1° | 0.4° |
| C3 | C5 | N2 | H22 | 0.0° | 0.0° |
| C3 | C4 | C1 | H4 | 180.0° | 180.0° |
| C3 | C4 | C1 | C7 | 0.4° | 0.0° |
| C4 | C3 | C2 | C6 | 0.0° | 0.3° |
| C3 | C4 | C1 | H19 | 179.6° | 180.0° |
| C4 | C3 | C2 | H21 | 180.0° | 179.5° |
| C1 | C4 | C3 | C2 | 0.5° | 0.2° |
| C4 | C1 | C7 | H19 | 180.0° | 179.9° |
| C4 | C1 | C7 | C6 | 0.2° | 0.1° |
| C4 | C1 | C7 | N3 | 179.7° | 180.0° |
| C3 | C2 | C6 | H21 | 180.0° | 179.8° |
| C3 | C2 | C6 | C7 | 0.5° | 0.2° |
| C3 | C2 | C6 | C9 | 179.7° | 179.8° |
| C2 | C3 | C4 | H4 | 179.5° | 179.9° |
| C1 | C7 | C6 | C2 | 0.6° | 0.1° |
| C1 | C7 | C6 | N3 | 179.6° | 180.0° |
| C1 | C7 | C6 | C9 | 179.9° | 179.7° |
| C1 | C7 | N3 | C8 | 180.0° | 180.0° |
| C1 | C7 | N3 | H3 | 0.0° | 0.3° |
| C7 | C1 | C4 | H4 | 179.6° | 179.9° |
| C2 | C6 | C7 | C9 | 179.3° | 179.7° |
| C2 | C6 | C7 | N3 | 179.7° | 179.9° |
| C2 | C6 | C9 | C8 | 179.5° | 180.0° |
| C2 | C6 | C9 | H20 | 0.5° | 0.5° |
| C6 | C7 | N3 | C8 | 0.4° | 0.0° |
| C7 | C6 | C9 | C8 | 0.3° | 0.4° |
| C6 | C7 | N3 | H3 | 179.6° | 179.7° |
| C6 | C7 | C1 | H19 | 179.8° | 180.0° |
| C7 | C6 | C9 | H20 | 179.7° | 179.9° |
| C7 | C6 | C2 | H21 | 179.5° | 179.6° |
| N3 | C7 | C6 | C9 | 0.4° | 0.2° |
| C7 | N3 | C8 | H3 | 180.0° | 179.7° |
| C7 | N3 | C8 | C9 | 0.2° | 0.3° |
| C7 | N3 | C8 | C10 | 179.8° | 179.8° |
| N3 | C7 | C1 | H19 | 0.3° | 0.1° |
| C6 | C9 | C8 | N3 | 0.0° | 0.4° |
| C6 | C9 | C8 | H20 | 180.0° | 179.5° |
| C6 | C9 | C8 | C10 | 180.0° | 179.6° |
| C9 | C6 | C2 | H21 | 0.3° | 0.0° |
| N3 | C8 | C9 | C10 | 180.0° | 179.9° |
| N3 | C8 | C10 | N4 | 7.3° | 180.0° |
| N3 | C8 | C10 | C14 | 172.6° | 0.3° |
| N3 | C8 | C9 | H20 | 180.0° | 180.0° |
| C9 | C8 | C10 | N4 | 172.7° | 0.0° |
| C9 | C8 | C10 | C14 | 7.4° | 179.8° |
| C9 | C8 | N3 | H3 | 179.7° | 180.0° |
| C8 | C10 | N4 | C14 | 179.9° | 179.7° |
| C8 | C10 | N4 | C11 | 179.7° | 180.0° |
| C8 | C10 | C14 | C13 | 179.8° | 180.0° |
| C10 | C8 | N3 | H3 | 0.3° | 0.0° |
| C8 | C10 | C14 | H18 | 0.2° | 0.0° |
| C10 | C8 | C9 | H20 | 0.0° | 0.1° |
| N4 | C10 | C14 | C13 | 0.1° | 0.3° |
| C10 | N4 | C11 | C15 | 179.4° | 179.7° |
| C10 | N4 | C11 | C12 | 0.1° | 0.0° |
| N4 | C10 | C14 | H18 | 179.9° | 179.7° |
| C14 | C10 | N4 | C11 | 0.2° | 0.3° |
| C10 | C14 | C13 | H18 | 180.0° | 180.0° |
| C10 | C14 | C13 | C12 | 0.1° | 0.1° |
| C10 | C14 | C13 | H5 | 179.9° | 179.8° |
| N4 | C11 | C15 | C20 | 74.2° | 120.3° |
| N4 | C11 | C15 | O1 | 45.4° | 119.7° |
| N4 | C11 | C15 | C12 | 179.5° | 179.8° |
| N4 | C11 | C15 | C16 | 162.4° | 0.3° |
| N4 | C11 | C12 | C13 | 0.0° | 0.2° |
| N4 | C11 | C12 | H17 | 180.0° | 179.7° |
| C19 | C20 | C15 | H8 | 120.3° | 120.0° |
| C19 | C20 | C15 | H9 | 120.3° | 120.0° |
| C20 | C19 | C18 | H11 | 120.5° | 120.1° |
| C20 | C19 | C18 | H12 | 120.5° | 120.0° |
| C19 | C20 | C15 | O1 | 55.2° | 60.0° |
| C19 | C20 | C15 | C11 | 171.6° | 180.0° |
| C19 | C20 | C15 | C16 | 61.4° | 60.0° |
| C20 | C19 | C18 | C17 | 43.2° | 60.0° |
| C19 | C20 | H8 | H9 | 118.9° | 120.0° |
| C20 | C19 | H11 | H12 | 118.6° | 120.1° |
| C20 | C19 | C18 | H13 | 77.6° | 180.0° |
| C20 | C19 | C18 | H14 | 163.9° | 59.9° |
| C15 | C20 | C19 | C18 | 50.5° | 60.0° |
| C20 | C15 | O1 | C11 | 119.5° | 120.0° |
| C20 | C15 | O1 | C16 | 117.9° | 120.0° |
| C20 | C15 | C11 | C16 | 123.3° | 120.0° |
| C20 | C15 | C11 | C12 | 106.3° | 59.9° |
| C20 | C15 | C16 | C17 | 63.9° | 60.0° |
| C15 | C20 | H8 | H9 | 119.0° | 120.0° |
| C20 | C15 | O1 | H10 | 180.0° | 60.0° |
| C15 | C20 | C19 | H11 | 171.0° | 180.0° |
| C15 | C20 | C19 | H12 | 70.0° | 60.0° |
| C20 | C15 | C16 | H15 | 176.2° | 180.0° |
| C20 | C15 | C16 | H16 | 56.0° | 60.0° |
| C19 | C18 | C17 | H13 | 120.7° | 120.0° |
| C19 | C18 | C17 | H14 | 120.7° | 119.9° |
| C19 | C18 | C17 | C16 | 47.2° | 60.0° |
| C19 | C18 | C17 | H6 | 167.6° | 180.0° |
| C19 | C18 | C17 | H7 | 73.3° | 60.0° |
| C18 | C19 | C20 | H8 | 170.9° | 60.0° |
| C18 | C19 | C20 | H9 | 69.9° | 180.0° |
| C18 | C19 | H11 | H12 | 118.6° | 119.9° |
| C19 | C18 | H13 | H14 | 117.8° | 120.0° |
| C14 | C13 | C12 | C11 | 0.1° | 0.2° |
| C14 | C13 | C12 | H5 | 180.0° | 179.8° |
| C14 | C13 | C12 | H17 | 179.9° | 179.7° |
| O1 | C15 | C11 | C16 | 117.0° | 120.0° |
| O1 | C15 | C11 | C12 | 134.1° | 60.0° |
| O1 | C15 | C16 | C17 | 55.4° | 60.0° |
| O1 | C15 | C20 | H8 | 65.2° | 180.0° |
| O1 | C15 | C20 | H9 | 175.5° | 60.0° |
| O1 | C15 | C16 | H15 | 64.5° | 60.0° |
| O1 | C15 | C16 | H16 | 175.2° | 180.0° |
| C15 | C11 | C12 | C13 | 179.5° | 180.0° |
| C11 | C15 | C16 | C17 | 171.8° | 180.0° |
| C11 | C15 | C20 | H8 | 51.3° | 60.0° |
| C11 | C15 | C20 | H9 | 68.0° | 60.0° |
| C11 | C15 | O1 | H10 | 60.5° | 60.0° |
| C11 | C15 | C16 | H15 | 51.9° | 60.0° |
| C11 | C15 | C16 | H16 | 68.4° | 60.1° |
| C15 | C11 | C12 | H17 | 0.5° | 0.0° |
| C12 | C11 | C15 | C16 | 17.1° | 180.0° |
| C11 | C12 | C13 | H17 | 180.0° | 179.9° |
| C11 | C12 | C13 | H5 | 179.9° | 180.0° |
| C15 | C16 | C17 | C18 | 57.2° | 60.0° |
| C15 | C16 | C17 | H15 | 119.9° | 120.0° |
| C15 | C16 | C17 | H16 | 119.9° | 120.0° |
| C15 | C16 | C17 | H6 | 177.6° | 180.0° |
| C15 | C16 | C17 | H7 | 63.2° | 60.0° |
| C16 | C15 | C20 | H8 | 178.3° | 60.0° |
| C16 | C15 | C20 | H9 | 58.9° | 180.0° |
| C16 | C15 | O1 | H10 | 62.1° | 180.0° |
| C15 | C16 | H15 | H16 | 120.4° | 120.0° |
| C12 | C13 | C14 | H18 | 179.9° | 179.9° |
| C18 | C17 | C16 | H6 | 120.4° | 120.0° |
| C18 | C17 | C16 | H7 | 120.4° | 120.0° |
| C18 | C17 | H6 | H7 | 118.6° | 120.0° |
| C17 | C18 | C19 | H11 | 163.6° | 180.0° |
| C17 | C18 | C19 | H12 | 77.3° | 60.1° |
| C17 | C18 | H13 | H14 | 117.8° | 120.0° |
| C18 | C17 | C16 | H15 | 177.1° | 180.0° |
| C18 | C17 | C16 | H16 | 62.7° | 60.0° |
| C16 | C17 | H6 | H7 | 118.6° | 120.0° |
| C16 | C17 | C18 | H13 | 73.5° | 180.0° |
| C16 | C17 | C18 | H14 | 167.9° | 59.9° |
| C17 | C16 | H15 | H16 | 120.4° | 120.0° |
| H4 | C4 | C1 | H19 | 0.4° | 0.0° |
| H5 | C13 | C12 | H17 | 0.2° | 0.1° |
| H5 | C13 | C14 | H18 | 0.1° | 0.2° |
| H6 | C17 | C18 | H13 | 46.9° | 60.0° |
| H6 | C17 | C18 | H14 | 71.7° | 60.0° |
| H6 | C17 | C16 | H15 | 62.5° | 60.0° |
| H6 | C17 | C16 | H16 | 57.8° | 60.0° |
| H7 | C17 | C18 | H13 | 166.0° | 60.0° |
| H7 | C17 | C18 | H14 | 47.5° | 179.9° |
| H7 | C17 | C16 | H15 | 56.7° | 60.0° |
| H7 | C17 | C16 | H16 | 176.9° | 180.0° |
| H8 | C20 | C19 | H11 | 68.7° | 60.0° |
| H8 | C20 | C19 | H12 | 50.4° | 180.0° |
| H9 | C20 | C19 | H11 | 50.6° | 60.0° |
| H9 | C20 | C19 | H12 | 169.7° | 60.0° |
| H11 | C19 | C18 | H13 | 42.9° | 59.9° |
| H11 | C19 | C18 | H14 | 75.7° | 60.1° |
| H12 | C19 | C18 | H13 | 162.0° | 60.0° |
| H12 | C19 | C18 | H14 | 43.4° | 180.0° |
