I53
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| CL | C16 | sing | 1.74Å | 1.73Å | |
| C16 | C17 | doub | 1.37Å | 1.38Å | Aromatic |
| C16 | C15 | sing | 1.40Å | 1.40Å | Aromatic |
| C17 | C18 | sing | 1.39Å | 1.38Å | Aromatic |
| C15 | C14 | sing | 1.46Å | 1.44Å | Aromatic |
| C15 | C20 | doub | 1.41Å | 1.40Å | Aromatic |
| C14 | C2 | doub | 1.34Å | 1.36Å | Aromatic |
| C18 | CL1 | sing | 1.74Å | 1.74Å | |
| C18 | C19 | doub | 1.38Å | 1.38Å | Aromatic |
| C2 | C3 | sing | 1.51Å | 1.50Å | |
| C2 | N | sing | 1.37Å | 1.39Å | Aromatic |
| C20 | C19 | sing | 1.39Å | 1.39Å | Aromatic |
| C20 | N | sing | 1.38Å | 1.38Å | Aromatic |
| C3 | N1 | sing | 1.47Å | 1.46Å | |
| N | C1 | sing | 1.46Å | 1.47Å | |
| C1 | C | sing | 1.53Å | 1.51Å | |
| N1 | C4 | sing | 1.47Å | 1.46Å | |
| C | O | sing | 1.43Å | 1.42Å | |
| C4 | C5 | sing | 1.53Å | 1.52Å | |
| C5 | C6 | sing | 1.53Å | 1.52Å | |
| C6 | N2 | sing | 1.47Å | 1.46Å | |
| N2 | C7 | sing | 1.38Å | 1.34Å | |
| C7 | N3 | doub | 1.31Å | 1.32Å | Aromatic |
| C7 | N4 | sing | 1.37Å | 1.35Å | Aromatic |
| N3 | C8 | sing | 1.36Å | 1.39Å | Aromatic |
| N4 | C13 | sing | 1.38Å | 1.38Å | Aromatic |
| C8 | C13 | doub | 1.40Å | 1.39Å | Aromatic |
| C8 | C9 | sing | 1.40Å | 1.39Å | Aromatic |
| C13 | C12 | sing | 1.39Å | 1.39Å | Aromatic |
| C9 | C10 | doub | 1.38Å | 1.39Å | Aromatic |
| C12 | C11 | doub | 1.38Å | 1.39Å | Aromatic |
| C10 | C11 | sing | 1.39Å | 1.39Å | Aromatic |
| C1 | H1 | sing | 1.09Å | 1.10Å | |
| C1 | H2 | sing | 1.09Å | 1.10Å | |
| C3 | H3 | sing | 1.09Å | 1.10Å | |
| C3 | H4 | sing | 1.09Å | 1.10Å | |
| C4 | H5 | sing | 1.09Å | 1.10Å | |
| C4 | H6 | sing | 1.09Å | 1.10Å | |
| C6 | H7 | sing | 1.09Å | 1.10Å | |
| C6 | H8 | sing | 1.09Å | 1.10Å | |
| C9 | H9 | sing | 1.08Å | 1.08Å | |
| C11 | H10 | sing | 1.08Å | 1.08Å | |
| C12 | H11 | sing | 1.08Å | 1.08Å | |
| C14 | H12 | sing | 1.08Å | 1.08Å | |
| C17 | H13 | sing | 1.08Å | 1.08Å | |
| C19 | H14 | sing | 1.08Å | 1.08Å | |
| C | H15 | sing | 1.09Å | 1.10Å | |
| C | H16 | sing | 1.09Å | 1.10Å | |
| O | H17 | sing | 0.97Å | 0.95Å | |
| N1 | H18 | sing | 1.01Å | 1.00Å | |
| C5 | H20 | sing | 1.09Å | 1.10Å | |
| C5 | H21 | sing | 1.09Å | 1.10Å | |
| N2 | H22 | sing | 0.97Å | 1.00Å | |
| N4 | H23 | sing | 0.97Å | 1.00Å | |
| C10 | H25 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| CL | C16 | C17 | 118.2° | 120.1° |
| CL | C16 | C15 | 119.7° | 120.1° |
| C17 | C16 | C15 | 122.1° | 119.8° |
| C16 | C17 | C18 | 118.7° | 120.5° |
| C16 | C17 | H13 | 120.7° | 119.8° |
| C16 | C15 | C14 | 136.9° | 134.0° |
| C16 | C15 | C20 | 116.9° | 119.9° |
| C17 | C18 | CL1 | 119.0° | 119.6° |
| C17 | C18 | C19 | 122.0° | 120.7° |
| C18 | C17 | H13 | 120.6° | 119.8° |
| C14 | C15 | C20 | 106.2° | 106.1° |
| C15 | C14 | C2 | 108.2° | 107.0° |
| C15 | C14 | H12 | 125.9° | 126.5° |
| C15 | C20 | C19 | 122.1° | 119.4° |
| C15 | C20 | N | 108.5° | 107.2° |
| C14 | C2 | C3 | 129.5° | 125.1° |
| C14 | C2 | N | 108.9° | 109.9° |
| C2 | C14 | H12 | 125.9° | 126.4° |
| CL1 | C18 | C19 | 119.0° | 119.7° |
| C18 | C19 | C20 | 118.2° | 119.8° |
| C18 | C19 | H14 | 120.9° | 120.1° |
| C3 | C2 | N | 121.6° | 125.1° |
| C2 | C3 | N1 | 113.8° | 109.5° |
| C2 | C3 | H3 | 108.4° | 109.5° |
| C2 | C3 | H4 | 108.4° | 109.5° |
| C2 | N | C20 | 108.3° | 109.9° |
| C2 | N | C1 | 126.1° | 125.0° |
| C19 | C20 | N | 129.4° | 133.5° |
| C20 | C19 | H14 | 120.9° | 120.1° |
| C20 | N | C1 | 125.6° | 125.1° |
| C3 | N1 | C4 | 118.9° | 111.0° |
| N1 | C3 | H3 | 108.4° | 109.4° |
| N1 | C3 | H4 | 108.4° | 109.5° |
| C3 | N1 | H18 | 107.1° | 110.9° |
| N | C1 | C | 112.2° | 109.5° |
| N | C1 | H1 | 108.8° | 109.4° |
| N | C1 | H2 | 108.8° | 109.5° |
| C1 | C | O | 111.0° | 109.5° |
| C | C1 | H1 | 108.8° | 109.5° |
| C | C1 | H2 | 108.8° | 109.5° |
| C1 | C | H15 | 109.1° | 109.5° |
| C1 | C | H16 | 109.1° | 109.4° |
| N1 | C4 | C5 | 112.2° | 109.4° |
| N1 | C4 | H5 | 108.8° | 109.5° |
| N1 | C4 | H6 | 108.8° | 109.5° |
| C4 | N1 | H18 | 107.1° | 111.0° |
| O | C | H15 | 109.1° | 109.5° |
| O | C | H16 | 109.1° | 109.5° |
| C | O | H17 | 109.5° | 114.0° |
| C4 | C5 | C6 | 113.8° | 109.5° |
| C5 | C4 | H5 | 108.8° | 109.4° |
| C5 | C4 | H6 | 108.8° | 109.5° |
| C4 | C5 | H20 | 108.4° | 109.5° |
| C4 | C5 | H21 | 108.4° | 109.5° |
| C5 | C6 | N2 | 112.0° | 109.5° |
| C5 | C6 | H7 | 108.8° | 109.5° |
| C5 | C6 | H8 | 108.8° | 109.5° |
| C6 | C5 | H20 | 108.4° | 109.5° |
| C6 | C5 | H21 | 108.4° | 109.5° |
| C6 | N2 | C7 | 123.5° | 120.0° |
| N2 | C6 | H7 | 108.8° | 109.5° |
| N2 | C6 | H8 | 108.8° | 109.4° |
| C6 | N2 | H22 | 105.8° | 120.0° |
| N2 | C7 | N3 | 124.7° | 125.1° |
| N2 | C7 | N4 | 122.4° | 125.1° |
| C7 | N2 | H22 | 105.9° | 120.0° |
| N3 | C7 | N4 | 112.9° | 109.8° |
| C7 | N3 | C8 | 104.9° | 109.6° |
| C7 | N4 | C13 | 107.1° | 107.3° |
| C7 | N4 | H23 | 126.4° | 126.3° |
| N3 | C8 | C13 | 109.5° | 107.1° |
| N3 | C8 | C9 | 130.8° | 133.4° |
| N4 | C13 | C8 | 105.6° | 106.1° |
| N4 | C13 | C12 | 132.5° | 133.9° |
| C13 | N4 | H23 | 126.5° | 126.4° |
| C13 | C8 | C9 | 119.8° | 119.4° |
| C8 | C13 | C12 | 121.9° | 120.0° |
| C8 | C9 | C10 | 118.6° | 119.8° |
| C8 | C9 | H9 | 120.7° | 120.1° |
| C13 | C12 | C11 | 117.9° | 119.9° |
| C13 | C12 | H11 | 121.1° | 120.1° |
| C9 | C10 | C11 | 120.9° | 120.5° |
| C10 | C9 | H9 | 120.7° | 120.1° |
| C9 | C10 | H25 | 119.5° | 119.7° |
| C12 | C11 | C10 | 120.9° | 120.4° |
| C12 | C11 | H10 | 119.6° | 119.8° |
| C11 | C12 | H11 | 121.1° | 120.0° |
| C10 | C11 | H10 | 119.6° | 119.8° |
| C11 | C10 | H25 | 119.5° | 119.8° |
| H1 | C1 | H2 | 109.5° | 109.4° |
| H3 | C3 | H4 | 109.4° | 109.5° |
| H5 | C4 | H6 | 109.5° | 109.5° |
| H7 | C6 | H8 | 109.5° | 109.5° |
| H15 | C | H16 | 109.5° | 109.5° |
| H20 | C5 | H21 | 109.4° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| CL | C16 | C17 | C15 | 179.9° | 180.0° |
| CL | C16 | C17 | C18 | 179.9° | 180.0° |
| CL | C16 | C15 | C14 | 0.1° | 0.0° |
| CL | C16 | C15 | C20 | 180.0° | 180.0° |
| CL | C16 | C17 | H13 | 0.1° | 0.0° |
| C16 | C17 | C18 | H13 | 180.0° | 180.0° |
| C17 | C16 | C15 | C14 | 180.0° | 180.0° |
| C17 | C16 | C15 | C20 | 0.0° | 0.1° |
| C16 | C17 | C18 | CL1 | 180.0° | 180.0° |
| C16 | C17 | C18 | C19 | 0.1° | 0.1° |
| C15 | C16 | C17 | C18 | 0.0° | 0.1° |
| C16 | C15 | C14 | C20 | 179.9° | 179.9° |
| C16 | C15 | C14 | C2 | 180.0° | 180.0° |
| C16 | C15 | C20 | C19 | 0.0° | 0.1° |
| C16 | C15 | C20 | N | 179.9° | 179.8° |
| C16 | C15 | C14 | H12 | 0.0° | 0.0° |
| C15 | C16 | C17 | H13 | 180.0° | 180.0° |
| C17 | C18 | CL1 | C19 | 179.9° | 180.0° |
| C17 | C18 | C19 | C20 | 0.1° | 0.1° |
| C17 | C18 | C19 | H14 | 179.9° | 180.0° |
| C15 | C14 | C2 | H12 | 180.0° | 180.0° |
| C15 | C14 | C2 | C3 | 180.0° | 180.0° |
| C15 | C14 | C2 | N | 0.1° | 0.2° |
| C14 | C15 | C20 | C19 | 180.0° | 180.0° |
| C14 | C15 | C20 | N | 0.0° | 0.3° |
| C20 | C15 | C14 | C2 | 0.0° | 0.1° |
| C15 | C20 | C19 | C18 | 0.0° | 0.1° |
| C15 | C20 | N | C2 | 0.0° | 0.4° |
| C15 | C20 | C19 | N | 180.0° | 179.6° |
| C15 | C20 | N | C1 | 180.0° | 179.7° |
| C20 | C15 | C14 | H12 | 180.0° | 180.0° |
| C15 | C20 | C19 | H14 | 179.9° | 180.0° |
| C14 | C2 | C3 | N | 179.9° | 179.7° |
| C14 | C2 | N | C20 | 0.1° | 0.4° |
| C14 | C2 | C3 | N1 | 53.9° | 95.3° |
| C14 | C2 | N | C1 | 180.0° | 179.7° |
| C14 | C2 | C3 | H3 | 66.8° | 144.7° |
| C14 | C2 | C3 | H4 | 174.5° | 24.7° |
| CL1 | C18 | C19 | C20 | 180.0° | 180.0° |
| CL1 | C18 | C17 | H13 | 0.0° | 0.0° |
| CL1 | C18 | C19 | H14 | 0.0° | 0.0° |
| C18 | C19 | C20 | H14 | 180.0° | 179.9° |
| C18 | C19 | C20 | N | 180.0° | 179.7° |
| C19 | C18 | C17 | H13 | 179.9° | 180.0° |
| C3 | C2 | N | C20 | 180.0° | 179.8° |
| C2 | C3 | N1 | H3 | 120.7° | 120.0° |
| C2 | C3 | N1 | H4 | 120.7° | 120.0° |
| C3 | C2 | N | C1 | 0.1° | 0.0° |
| C2 | C3 | N1 | C4 | 74.0° | 180.0° |
| C2 | C3 | H3 | H4 | 118.0° | 120.0° |
| C3 | C2 | C14 | H12 | 0.0° | 0.0° |
| C2 | C3 | N1 | H18 | 47.4° | 56.1° |
| C2 | N | C20 | C19 | 180.0° | 179.9° |
| C2 | N | C20 | C1 | 179.9° | 179.8° |
| N | C2 | C3 | N1 | 126.1° | 85.0° |
| C2 | N | C1 | C | 59.6° | 90.0° |
| C2 | N | C1 | H1 | 60.8° | 150.0° |
| C2 | N | C1 | H2 | 180.0° | 30.0° |
| N | C2 | C3 | H3 | 113.3° | 35.0° |
| N | C2 | C3 | H4 | 5.4° | 155.0° |
| N | C2 | C14 | H12 | 179.9° | 179.8° |
| C19 | C20 | N | C1 | 0.1° | 0.1° |
| C20 | N | C1 | C | 120.5° | 89.8° |
| C20 | N | C1 | H1 | 119.2° | 30.2° |
| C20 | N | C1 | H2 | 0.1° | 150.1° |
| N | C20 | C19 | H14 | 0.0° | 0.4° |
| C3 | N1 | C4 | H18 | 121.4° | 123.9° |
| C3 | N1 | C4 | C5 | 174.3° | 180.0° |
| N1 | C3 | H3 | H4 | 118.0° | 120.0° |
| C3 | N1 | C4 | H5 | 65.3° | 60.1° |
| C3 | N1 | C4 | H6 | 53.9° | 60.0° |
| N | C1 | C | H1 | 120.4° | 120.0° |
| N | C1 | C | H2 | 120.4° | 120.0° |
| N | C1 | C | O | 59.9° | 180.0° |
| N | C1 | H1 | H2 | 118.8° | 120.0° |
| N | C1 | C | H15 | 60.3° | 60.0° |
| N | C1 | C | H16 | 179.8° | 60.0° |
| C1 | C | O | H15 | 120.2° | 120.0° |
| C1 | C | O | H16 | 120.2° | 120.0° |
| C | C1 | H1 | H2 | 118.8° | 120.0° |
| C1 | C | H15 | H16 | 119.3° | 120.0° |
| C1 | C | O | H17 | 180.0° | 180.0° |
| N1 | C4 | C5 | H5 | 120.4° | 120.0° |
| N1 | C4 | C5 | H6 | 120.4° | 120.0° |
| N1 | C4 | C5 | C6 | 179.9° | 180.0° |
| C4 | N1 | C3 | H3 | 165.3° | 60.0° |
| C4 | N1 | C3 | H4 | 46.7° | 60.0° |
| N1 | C4 | H5 | H6 | 118.7° | 120.1° |
| N1 | C4 | C5 | H20 | 59.2° | 60.0° |
| N1 | C4 | C5 | H21 | 59.5° | 60.0° |
| O | C | C1 | H1 | 179.7° | 60.0° |
| O | C | C1 | H2 | 60.5° | 60.0° |
| O | C | H15 | H16 | 119.3° | 120.0° |
| C4 | C5 | C6 | H20 | 120.7° | 120.0° |
| C4 | C5 | C6 | H21 | 120.6° | 120.0° |
| C4 | C5 | C6 | N2 | 59.9° | 180.0° |
| C5 | C4 | H5 | H6 | 118.8° | 120.0° |
| C4 | C5 | C6 | H7 | 179.7° | 60.0° |
| C4 | C5 | C6 | H8 | 60.5° | 60.0° |
| C5 | C4 | N1 | H18 | 53.0° | 56.1° |
| C4 | C5 | H20 | H21 | 118.0° | 120.0° |
| C5 | C6 | N2 | H7 | 120.4° | 120.0° |
| C5 | C6 | N2 | H8 | 120.4° | 120.0° |
| C5 | C6 | N2 | C7 | 112.0° | 180.0° |
| C6 | C5 | C4 | H5 | 59.7° | 60.0° |
| C6 | C5 | C4 | H6 | 59.4° | 60.0° |
| C5 | C6 | H7 | H8 | 118.8° | 120.0° |
| C6 | C5 | H20 | H21 | 118.0° | 120.0° |
| C5 | C6 | N2 | H22 | 126.1° | 0.1° |
| C6 | N2 | C7 | H22 | 121.9° | 179.9° |
| C6 | N2 | C7 | N3 | 180.0° | 180.0° |
| C6 | N2 | C7 | N4 | 0.0° | 0.3° |
| N2 | C6 | H7 | H8 | 118.8° | 120.0° |
| N2 | C6 | C5 | H20 | 60.8° | 60.0° |
| N2 | C6 | C5 | H21 | 179.4° | 60.1° |
| N2 | C7 | N3 | N4 | 180.0° | 179.7° |
| N2 | C7 | N3 | C8 | 180.0° | 179.7° |
| N2 | C7 | N4 | C13 | 180.0° | 179.7° |
| C7 | N2 | C6 | H7 | 8.4° | 60.0° |
| C7 | N2 | C6 | H8 | 127.6° | 60.0° |
| N2 | C7 | N4 | H23 | 0.1° | 0.3° |
| N3 | C7 | N4 | C13 | 0.0° | 0.1° |
| C7 | N3 | C8 | C13 | 0.0° | 0.0° |
| C7 | N3 | C8 | C9 | 180.0° | 180.0° |
| N3 | C7 | N2 | H22 | 58.1° | 0.1° |
| N3 | C7 | N4 | H23 | 180.0° | 180.0° |
| N4 | C7 | N3 | C8 | 0.0° | 0.0° |
| C7 | N4 | C13 | H23 | 180.0° | 180.0° |
| C7 | N4 | C13 | C8 | 0.0° | 0.0° |
| C7 | N4 | C13 | C12 | 180.0° | 180.0° |
| N4 | C7 | N2 | H22 | 121.9° | 179.7° |
| N3 | C8 | C13 | N4 | 0.0° | 0.0° |
| N3 | C8 | C13 | C9 | 180.0° | 180.0° |
| N3 | C8 | C13 | C12 | 180.0° | 180.0° |
| N3 | C8 | C9 | C10 | 180.0° | 180.0° |
| N3 | C8 | C9 | H9 | 0.0° | 0.0° |
| N4 | C13 | C8 | C12 | 180.0° | 180.0° |
| N4 | C13 | C8 | C9 | 180.0° | 180.0° |
| N4 | C13 | C12 | C11 | 180.0° | 180.0° |
| N4 | C13 | C12 | H11 | 0.0° | 0.0° |
| C13 | C8 | C9 | C10 | 0.0° | 0.0° |
| C8 | C13 | C12 | C11 | 0.0° | 0.0° |
| C13 | C8 | C9 | H9 | 180.0° | 180.0° |
| C8 | C13 | C12 | H11 | 180.0° | 180.0° |
| C8 | C13 | N4 | H23 | 180.0° | 180.0° |
| C9 | C8 | C13 | C12 | 0.0° | 0.0° |
| C8 | C9 | C10 | H9 | 180.0° | 179.9° |
| C8 | C9 | C10 | C11 | 0.0° | 0.0° |
| C8 | C9 | C10 | H25 | 180.0° | 180.0° |
| C13 | C12 | C11 | H11 | 180.0° | 180.0° |
| C13 | C12 | C11 | C10 | 0.0° | 0.0° |
| C13 | C12 | C11 | H10 | 180.0° | 180.0° |
| C12 | C13 | N4 | H23 | 0.0° | 0.0° |
| C9 | C10 | C11 | C12 | 0.0° | 0.0° |
| C9 | C10 | C11 | H25 | 180.0° | 180.0° |
| C9 | C10 | C11 | H10 | 180.0° | 180.0° |
| C12 | C11 | C10 | H10 | 180.0° | 180.0° |
| C12 | C11 | C10 | H25 | 180.0° | 180.0° |
| C11 | C10 | C9 | H9 | 180.0° | 180.0° |
| C10 | C11 | C12 | H11 | 180.0° | 180.0° |
| H1 | C1 | C | H15 | 60.1° | 180.0° |
| H1 | C1 | C | H16 | 59.4° | 60.0° |
| H2 | C1 | C | H15 | 179.3° | 60.0° |
| H2 | C1 | C | H16 | 59.8° | 180.0° |
| H3 | C3 | N1 | H18 | 73.3° | 176.1° |
| H4 | C3 | N1 | H18 | 168.0° | 63.9° |
| H5 | C4 | N1 | H18 | 173.4° | 176.1° |
| H5 | C4 | C5 | H20 | 179.6° | 180.0° |
| H5 | C4 | C5 | H21 | 60.9° | 60.0° |
| H6 | C4 | N1 | H18 | 67.5° | 63.9° |
| H6 | C4 | C5 | H20 | 61.2° | 60.0° |
| H6 | C4 | C5 | H21 | 179.9° | 180.0° |
| H7 | C6 | C5 | H20 | 59.6° | 180.0° |
| H7 | C6 | C5 | H21 | 59.1° | 60.0° |
| H7 | C6 | N2 | H22 | 113.6° | 120.0° |
| H8 | C6 | C5 | H20 | 178.9° | 60.0° |
| H8 | C6 | C5 | H21 | 60.2° | 180.0° |
| H8 | C6 | N2 | H22 | 5.7° | 120.1° |
| H9 | C9 | C10 | H25 | 0.0° | 0.0° |
| H10 | C11 | C12 | H11 | 0.0° | 0.0° |
| H10 | C11 | C10 | H25 | 0.0° | 0.0° |
| H15 | C | O | H17 | 59.7° | 59.9° |
| H16 | C | O | H17 | 59.8° | 60.0° |
