L74
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| N1 | C2 | doub | 1.32Å | 1.32Å | Aromatic |
| N1 | C5 | sing | 1.33Å | 1.38Å | Aromatic |
| C2 | C1 | sing | 1.39Å | 1.39Å | Aromatic |
| C5 | N2 | sing | 1.37Å | 1.37Å | Aromatic |
| C5 | C4 | doub | 1.41Å | 1.36Å | Aromatic |
| N2 | C6 | sing | 1.37Å | 1.34Å | Aromatic |
| C1 | C3 | doub | 1.38Å | 1.41Å | Aromatic |
| C4 | C3 | sing | 1.40Å | 1.42Å | Aromatic |
| C4 | C7 | sing | 1.46Å | 1.46Å | Aromatic |
| C6 | C7 | doub | 1.34Å | 1.36Å | Aromatic |
| C7 | C8 | sing | 1.51Å | 1.56Å | |
| C12 | N3 | sing | 1.47Å | 1.37Å | |
| C12 | C11 | sing | 1.53Å | 1.54Å | |
| C8 | N3 | sing | 1.47Å | 1.30Å | |
| N3 | C9 | sing | 1.47Å | 1.39Å | |
| C11 | N4 | sing | 1.47Å | 1.47Å | |
| C18 | C17 | doub | 1.38Å | 1.39Å | Aromatic |
| C18 | C13 | sing | 1.39Å | 1.40Å | Aromatic |
| C17 | C16 | sing | 1.38Å | 1.39Å | Aromatic |
| C9 | C10 | sing | 1.53Å | 1.53Å | |
| N4 | C13 | sing | 1.40Å | 1.44Å | |
| N4 | C10 | sing | 1.47Å | 1.46Å | |
| C13 | C14 | doub | 1.39Å | 1.39Å | Aromatic |
| C16 | CL1 | sing | 1.74Å | 1.78Å | |
| C16 | C15 | doub | 1.38Å | 1.40Å | Aromatic |
| C14 | C15 | sing | 1.38Å | 1.40Å | Aromatic |
| C1 | H1 | sing | 1.08Å | 1.08Å | |
| C10 | H2 | sing | 1.09Å | 1.10Å | |
| C10 | H3 | sing | 1.09Å | 1.10Å | |
| C11 | H4 | sing | 1.09Å | 1.10Å | |
| C11 | H5 | sing | 1.09Å | 1.10Å | |
| C12 | H6 | sing | 1.09Å | 1.10Å | |
| C12 | H7 | sing | 1.09Å | 1.10Å | |
| C14 | H8 | sing | 1.08Å | 1.08Å | |
| C15 | H9 | sing | 1.08Å | 1.08Å | |
| C17 | H10 | sing | 1.08Å | 1.08Å | |
| C18 | H11 | sing | 1.08Å | 1.08Å | |
| C2 | H12 | sing | 1.08Å | 1.08Å | |
| C3 | H13 | sing | 1.08Å | 1.08Å | |
| C6 | H14 | sing | 1.08Å | 1.08Å | |
| C8 | H15 | sing | 1.09Å | 1.10Å | |
| C8 | H16 | sing | 1.09Å | 1.10Å | |
| C9 | H17 | sing | 1.09Å | 1.10Å | |
| C9 | H18 | sing | 1.09Å | 1.10Å | |
| N2 | H19 | sing | 0.97Å | 1.00Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C2 | N1 | C5 | 123.2° | 121.7° |
| N1 | C2 | C1 | 119.0° | 121.6° |
| N1 | C2 | H12 | 120.5° | 119.2° |
| N1 | C5 | N2 | 131.8° | 133.2° |
| N1 | C5 | C4 | 119.7° | 119.8° |
| C2 | C1 | C3 | 121.0° | 119.4° |
| C2 | C1 | H1 | 119.5° | 120.3° |
| C1 | C2 | H12 | 120.5° | 119.2° |
| N2 | C5 | C4 | 108.5° | 106.9° |
| C5 | N2 | C6 | 110.8° | 110.0° |
| C5 | N2 | H19 | 124.6° | 125.0° |
| C5 | C4 | C3 | 120.1° | 119.4° |
| C5 | C4 | C7 | 105.7° | 106.2° |
| N2 | C6 | C7 | 107.9° | 109.9° |
| N2 | C6 | H14 | 126.0° | 125.0° |
| C6 | N2 | H19 | 124.6° | 125.0° |
| C1 | C3 | C4 | 117.1° | 118.0° |
| C3 | C1 | H1 | 119.5° | 120.3° |
| C1 | C3 | H13 | 121.4° | 121.0° |
| C3 | C4 | C7 | 134.2° | 134.3° |
| C4 | C3 | H13 | 121.4° | 120.9° |
| C4 | C7 | C6 | 107.1° | 106.9° |
| C4 | C7 | C8 | 128.0° | 126.6° |
| C6 | C7 | C8 | 124.9° | 126.6° |
| C7 | C6 | H14 | 126.1° | 125.1° |
| C7 | C8 | N3 | 107.3° | 109.5° |
| C7 | C8 | H15 | 110.0° | 109.5° |
| C7 | C8 | H16 | 110.0° | 109.5° |
| N3 | C12 | C11 | 114.0° | 109.4° |
| C12 | N3 | C8 | 111.4° | 111.0° |
| C12 | N3 | C9 | 115.9° | 110.9° |
| N3 | C12 | H6 | 108.3° | 109.5° |
| N3 | C12 | H7 | 108.3° | 109.5° |
| C12 | C11 | N4 | 115.1° | 109.3° |
| C12 | C11 | H4 | 108.1° | 109.5° |
| C12 | C11 | H5 | 108.1° | 109.5° |
| C11 | C12 | H6 | 108.3° | 109.5° |
| C11 | C12 | H7 | 108.3° | 109.5° |
| C8 | N3 | C9 | 112.9° | 111.0° |
| N3 | C8 | H15 | 110.0° | 109.5° |
| N3 | C8 | H16 | 110.0° | 109.5° |
| N3 | C9 | C10 | 113.4° | 109.4° |
| N3 | C9 | H17 | 108.5° | 109.5° |
| N3 | C9 | H18 | 108.5° | 109.5° |
| C11 | N4 | C13 | 116.2° | 111.0° |
| C11 | N4 | C10 | 109.5° | 110.9° |
| N4 | C11 | H4 | 108.0° | 109.5° |
| N4 | C11 | H5 | 108.0° | 109.5° |
| C17 | C18 | C13 | 120.1° | 119.9° |
| C18 | C17 | C16 | 119.7° | 120.1° |
| C18 | C17 | H10 | 120.1° | 120.0° |
| C17 | C18 | H11 | 120.0° | 120.1° |
| C18 | C13 | N4 | 118.5° | 120.0° |
| C18 | C13 | C14 | 120.4° | 119.9° |
| C13 | C18 | H11 | 120.0° | 120.0° |
| C17 | C16 | CL1 | 119.4° | 120.0° |
| C17 | C16 | C15 | 120.2° | 120.2° |
| C16 | C17 | H10 | 120.2° | 120.0° |
| C9 | C10 | N4 | 114.7° | 109.4° |
| C9 | C10 | H2 | 108.1° | 109.5° |
| C9 | C10 | H3 | 108.1° | 109.5° |
| C10 | C9 | H17 | 108.5° | 109.5° |
| C10 | C9 | H18 | 108.5° | 109.5° |
| C13 | N4 | C10 | 117.0° | 111.0° |
| N4 | C13 | C14 | 121.1° | 120.1° |
| N4 | C10 | H2 | 108.1° | 109.5° |
| N4 | C10 | H3 | 108.2° | 109.5° |
| C13 | C14 | C15 | 119.6° | 119.9° |
| C13 | C14 | H8 | 120.2° | 120.0° |
| CL1 | C16 | C15 | 120.4° | 119.9° |
| C16 | C15 | C14 | 120.1° | 120.0° |
| C16 | C15 | H9 | 120.0° | 120.0° |
| C15 | C14 | H8 | 120.2° | 120.1° |
| C14 | C15 | H9 | 119.9° | 119.9° |
| H2 | C10 | H3 | 109.5° | 109.5° |
| H4 | C11 | H5 | 109.5° | 109.5° |
| H6 | C12 | H7 | 109.5° | 109.5° |
| H15 | C8 | H16 | 109.5° | 109.4° |
| H17 | C9 | H18 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| N1 | C2 | C1 | H12 | 180.0° | 179.9° |
| C2 | N1 | C5 | N2 | 179.7° | 179.9° |
| C2 | N1 | C5 | C4 | 0.0° | 0.9° |
| N1 | C2 | C1 | C3 | 0.0° | 0.0° |
| N1 | C2 | C1 | H1 | 180.0° | 179.8° |
| C5 | N1 | C2 | C1 | 0.0° | 0.6° |
| N1 | C5 | N2 | C4 | 179.8° | 179.3° |
| N1 | C5 | N2 | C6 | 179.9° | 179.3° |
| N1 | C5 | C4 | C3 | 0.0° | 0.6° |
| N1 | C5 | C4 | C7 | 179.9° | 179.4° |
| C5 | N1 | C2 | H12 | 180.0° | 179.4° |
| N1 | C5 | N2 | H19 | 0.1° | 0.6° |
| C2 | C1 | C3 | H1 | 180.0° | 179.8° |
| C2 | C1 | C3 | C4 | 0.0° | 0.2° |
| C2 | C1 | C3 | H13 | 180.0° | 179.7° |
| C5 | N2 | C6 | H19 | 180.0° | 180.0° |
| N2 | C5 | C4 | C3 | 179.8° | 180.0° |
| N2 | C5 | C4 | C7 | 0.1° | 0.0° |
| C5 | N2 | C6 | C7 | 0.4° | 0.0° |
| C5 | N2 | C6 | H14 | 179.6° | 180.0° |
| C4 | C5 | N2 | C6 | 0.3° | 0.0° |
| C5 | C4 | C3 | C1 | 0.0° | 0.1° |
| C5 | C4 | C3 | C7 | 179.9° | 180.0° |
| C5 | C4 | C7 | C6 | 0.1° | 0.0° |
| C5 | C4 | C7 | C8 | 180.0° | 180.0° |
| C5 | C4 | C3 | H13 | 180.0° | 180.0° |
| C4 | C5 | N2 | H19 | 179.7° | 180.0° |
| N2 | C6 | C7 | C4 | 0.3° | 0.0° |
| N2 | C6 | C7 | H14 | 180.0° | 180.0° |
| N2 | C6 | C7 | C8 | 179.8° | 180.0° |
| C1 | C3 | C4 | H13 | 180.0° | 179.9° |
| C1 | C3 | C4 | C7 | 179.9° | 180.0° |
| C3 | C1 | C2 | H12 | 180.0° | 179.9° |
| C3 | C4 | C7 | C6 | 180.0° | 180.0° |
| C3 | C4 | C7 | C8 | 0.1° | 0.0° |
| C4 | C3 | C1 | H1 | 180.0° | 180.0° |
| C4 | C7 | C6 | C8 | 179.9° | 180.0° |
| C4 | C7 | C8 | N3 | 178.5° | 80.0° |
| C7 | C4 | C3 | H13 | 0.1° | 0.1° |
| C4 | C7 | C6 | H14 | 179.7° | 180.0° |
| C4 | C7 | C8 | H15 | 58.9° | 160.0° |
| C4 | C7 | C8 | H16 | 61.8° | 40.0° |
| C6 | C7 | C8 | N3 | 1.6° | 100.0° |
| C6 | C7 | C8 | H15 | 121.3° | 20.0° |
| C6 | C7 | C8 | H16 | 118.1° | 140.0° |
| C7 | C6 | N2 | H19 | 179.6° | 180.0° |
| C7 | C8 | N3 | C12 | 99.5° | 170.0° |
| C7 | C8 | N3 | H15 | 119.7° | 120.0° |
| C7 | C8 | N3 | H16 | 119.7° | 120.0° |
| C7 | C8 | N3 | C9 | 128.0° | 66.2° |
| C8 | C7 | C6 | H14 | 0.2° | 0.0° |
| C7 | C8 | H15 | H16 | 121.0° | 120.0° |
| N3 | C12 | C11 | H6 | 120.7° | 119.9° |
| N3 | C12 | C11 | H7 | 120.7° | 120.0° |
| C12 | N3 | C8 | C9 | 132.5° | 123.8° |
| N3 | C12 | C11 | N4 | 55.7° | 58.4° |
| C12 | N3 | C9 | C10 | 27.6° | 59.3° |
| N3 | C12 | C11 | H4 | 176.5° | 61.5° |
| N3 | C12 | C11 | H5 | 65.1° | 178.4° |
| N3 | C12 | H6 | H7 | 118.0° | 120.0° |
| C12 | N3 | C8 | H15 | 140.8° | 70.0° |
| C12 | N3 | C8 | H16 | 20.2° | 50.0° |
| C12 | N3 | C9 | H17 | 93.0° | 179.3° |
| C12 | N3 | C9 | H18 | 148.2° | 60.7° |
| C11 | C12 | N3 | C8 | 155.6° | 64.6° |
| C11 | C12 | N3 | C9 | 24.7° | 59.3° |
| C12 | C11 | N4 | H4 | 120.8° | 119.9° |
| C12 | C11 | N4 | H5 | 120.8° | 120.0° |
| C12 | C11 | N4 | C13 | 110.1° | 176.8° |
| C12 | C11 | N4 | C10 | 25.2° | 59.3° |
| C12 | C11 | H4 | H5 | 117.5° | 120.1° |
| C11 | C12 | H6 | H7 | 117.9° | 120.1° |
| C8 | N3 | C9 | C10 | 102.6° | 64.6° |
| C8 | N3 | C12 | H6 | 34.9° | 175.5° |
| C8 | N3 | C12 | H7 | 83.7° | 55.4° |
| N3 | C8 | H15 | H16 | 121.0° | 120.0° |
| C8 | N3 | C9 | H17 | 136.8° | 55.5° |
| C8 | N3 | C9 | H18 | 18.0° | 175.4° |
| N3 | C9 | C10 | H17 | 120.6° | 120.0° |
| N3 | C9 | C10 | H18 | 120.6° | 120.0° |
| N3 | C9 | C10 | N4 | 57.8° | 58.4° |
| N3 | C9 | C10 | H2 | 178.5° | 178.4° |
| N3 | C9 | C10 | H3 | 63.0° | 61.6° |
| C9 | N3 | C12 | H6 | 96.0° | 60.6° |
| C9 | N3 | C12 | H7 | 145.4° | 179.3° |
| C9 | N3 | C8 | H15 | 8.4° | 53.8° |
| C9 | N3 | C8 | H16 | 112.3° | 173.7° |
| N3 | C9 | H17 | H18 | 118.2° | 120.0° |
| C11 | N4 | C13 | C18 | 33.6° | 0.3° |
| C11 | N4 | C10 | C9 | 26.4° | 59.3° |
| C11 | N4 | C13 | C10 | 132.0° | 123.8° |
| C11 | N4 | C13 | C14 | 146.5° | 180.0° |
| C11 | N4 | C10 | H2 | 147.2° | 179.3° |
| C11 | N4 | C10 | H3 | 94.4° | 60.6° |
| N4 | C11 | H4 | H5 | 117.4° | 120.1° |
| N4 | C11 | C12 | H6 | 65.0° | 61.5° |
| N4 | C11 | C12 | H7 | 176.4° | 178.4° |
| C17 | C18 | C13 | H11 | 180.0° | 179.9° |
| C18 | C17 | C16 | H10 | 180.0° | 180.0° |
| C17 | C18 | C13 | N4 | 179.9° | 179.8° |
| C17 | C18 | C13 | C14 | 0.0° | 0.1° |
| C18 | C17 | C16 | CL1 | 180.0° | 179.9° |
| C18 | C17 | C16 | C15 | 0.0° | 0.1° |
| C13 | C18 | C17 | C16 | 0.1° | 0.1° |
| C18 | C13 | N4 | C14 | 179.9° | 179.7° |
| C18 | C13 | N4 | C10 | 98.4° | 123.5° |
| C18 | C13 | C14 | C15 | 0.0° | 0.0° |
| C18 | C13 | C14 | H8 | 180.0° | 180.0° |
| C13 | C18 | C17 | H10 | 179.9° | 179.9° |
| C17 | C16 | CL1 | C15 | 179.9° | 180.0° |
| C17 | C16 | C15 | C14 | 0.0° | 0.0° |
| C17 | C16 | C15 | H9 | 180.0° | 180.0° |
| C16 | C17 | C18 | H11 | 180.0° | 179.9° |
| C9 | C10 | N4 | C13 | 161.3° | 176.9° |
| C9 | C10 | N4 | H2 | 120.8° | 120.0° |
| C9 | C10 | N4 | H3 | 120.8° | 119.9° |
| C9 | C10 | H2 | H3 | 117.6° | 120.0° |
| C10 | C9 | H17 | H18 | 118.2° | 120.1° |
| N4 | C13 | C14 | C15 | 179.9° | 179.8° |
| C13 | N4 | C10 | H2 | 77.9° | 56.8° |
| C13 | N4 | C10 | H3 | 40.5° | 63.2° |
| C13 | N4 | C11 | H4 | 10.7° | 63.2° |
| C13 | N4 | C11 | H5 | 129.1° | 56.9° |
| N4 | C13 | C14 | H8 | 0.1° | 0.3° |
| N4 | C13 | C18 | H11 | 0.1° | 0.3° |
| C10 | N4 | C13 | C14 | 81.5° | 56.2° |
| N4 | C10 | H2 | H3 | 117.6° | 120.0° |
| C10 | N4 | C11 | H4 | 146.0° | 60.6° |
| C10 | N4 | C11 | H5 | 95.6° | 179.3° |
| N4 | C10 | C9 | H17 | 62.8° | 178.4° |
| N4 | C10 | C9 | H18 | 178.4° | 61.6° |
| C13 | C14 | C15 | C16 | 0.0° | 0.0° |
| C13 | C14 | C15 | H8 | 180.0° | 180.0° |
| C13 | C14 | C15 | H9 | 179.9° | 180.0° |
| C14 | C13 | C18 | H11 | 180.0° | 179.9° |
| CL1 | C16 | C15 | C14 | 179.9° | 180.0° |
| CL1 | C16 | C15 | H9 | 0.1° | 0.0° |
| CL1 | C16 | C17 | H10 | 0.0° | 0.1° |
| C16 | C15 | C14 | H9 | 180.0° | 180.0° |
| C16 | C15 | C14 | H8 | 180.0° | 180.0° |
| C15 | C16 | C17 | H10 | 179.9° | 179.9° |
| H1 | C1 | C2 | H12 | 0.0° | 0.3° |
| H1 | C1 | C3 | H13 | 0.0° | 0.1° |
| H2 | C10 | C9 | H17 | 57.9° | 61.7° |
| H2 | C10 | C9 | H18 | 60.9° | 58.4° |
| H3 | C10 | C9 | H17 | 176.4° | 58.4° |
| H3 | C10 | C9 | H18 | 57.6° | 178.5° |
| H4 | C11 | C12 | H6 | 55.8° | 178.5° |
| H4 | C11 | C12 | H7 | 62.8° | 58.4° |
| H5 | C11 | C12 | H6 | 174.2° | 58.5° |
| H5 | C11 | C12 | H7 | 55.6° | 61.7° |
| H8 | C14 | C15 | H9 | 0.1° | 0.0° |
| H10 | C17 | C18 | H11 | 0.1° | 0.0° |
| H14 | C6 | N2 | H19 | 0.4° | 0.0° |
