85C
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C11 | C10 | sing | 1.53Å | 1.52Å | |
| C11 | C12 | sing | 1.51Å | 1.52Å | |
| C10 | C9 | sing | 1.53Å | 1.52Å | |
| O3 | C12 | doub | 1.21Å | 1.23Å | |
| C12 | N2 | sing | 1.34Å | 1.39Å | |
| C9 | N1 | sing | 1.46Å | 1.46Å | |
| C9 | C13 | sing | 1.51Å | 1.51Å | |
| O1 | C8 | doub | 1.22Å | 1.23Å | |
| N2 | C13 | sing | 1.34Å | 1.40Å | |
| N1 | C8 | sing | 1.35Å | 1.32Å | |
| N1 | C7 | sing | 1.47Å | 1.46Å | |
| C13 | O2 | doub | 1.21Å | 1.23Å | |
| C8 | C5 | sing | 1.48Å | 1.39Å | |
| C7 | C6 | sing | 1.51Å | 1.52Å | |
| C5 | C6 | doub | 1.40Å | 1.39Å | Aromatic |
| C5 | C4 | sing | 1.40Å | 1.39Å | Aromatic |
| C6 | C3 | sing | 1.38Å | 1.39Å | Aromatic |
| C4 | C1 | doub | 1.38Å | 1.39Å | Aromatic |
| C3 | C2 | doub | 1.38Å | 1.39Å | Aromatic |
| C1 | C2 | sing | 1.38Å | 1.39Å | Aromatic |
| C2 | C14 | sing | 1.51Å | 1.54Å | |
| C14 | N3 | sing | 1.46Å | 1.47Å | |
| N3 | C15 | sing | 1.35Å | 1.34Å | |
| C15 | O4 | doub | 1.22Å | 1.23Å | |
| C15 | N4 | sing | 1.35Å | 1.33Å | |
| N4 | C16 | sing | 1.40Å | 1.33Å | |
| C16 | C17 | doub | 1.39Å | 1.39Å | Aromatic |
| C16 | C21 | sing | 1.39Å | 1.39Å | Aromatic |
| C17 | C18 | sing | 1.38Å | 1.39Å | Aromatic |
| C21 | C20 | doub | 1.38Å | 1.39Å | Aromatic |
| C18 | CL1 | sing | 1.74Å | 1.74Å | |
| C18 | C19 | doub | 1.38Å | 1.40Å | Aromatic |
| C20 | C19 | sing | 1.38Å | 1.39Å | Aromatic |
| C19 | C22 | sing | 1.51Å | 1.53Å | |
| C1 | H1 | sing | 1.08Å | 1.08Å | |
| C3 | H2 | sing | 1.08Å | 1.08Å | |
| C4 | H3 | sing | 1.08Å | 1.08Å | |
| N2 | H4 | sing | 0.97Å | 1.00Å | |
| N3 | H5 | sing | 0.97Å | 1.00Å | |
| C7 | H6 | sing | 1.09Å | 1.10Å | |
| C7 | H7 | sing | 1.09Å | 1.10Å | |
| C9 | H8 | sing | 1.09Å | 1.10Å | |
| C10 | H9 | sing | 1.09Å | 1.10Å | |
| C10 | H10 | sing | 1.09Å | 1.10Å | |
| C11 | H11 | sing | 1.09Å | 1.10Å | |
| C11 | H12 | sing | 1.09Å | 1.10Å | |
| C14 | H13 | sing | 1.09Å | 1.10Å | |
| C14 | H14 | sing | 1.09Å | 1.10Å | |
| C17 | H15 | sing | 1.08Å | 1.08Å | |
| C22 | H16 | sing | 1.09Å | 1.10Å | |
| C22 | H17 | sing | 1.09Å | 1.10Å | |
| C22 | H18 | sing | 1.09Å | 1.10Å | |
| C20 | H19 | sing | 1.08Å | 1.08Å | |
| C21 | H20 | sing | 1.08Å | 1.08Å | |
| N4 | H21 | sing | 0.97Å | 1.00Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C10 | C11 | C12 | 110.0° | 109.3° |
| C11 | C10 | C9 | 110.0° | 108.9° |
| C11 | C10 | H9 | 109.3° | 109.2° |
| C11 | C10 | H10 | 109.3° | 109.9° |
| C10 | C11 | H11 | 109.3° | 109.5° |
| C10 | C11 | H12 | 109.3° | 109.5° |
| C11 | C12 | O3 | 120.2° | 119.3° |
| C11 | C12 | N2 | 119.6° | 121.3° |
| C12 | C11 | H11 | 109.3° | 109.9° |
| C12 | C11 | H12 | 109.4° | 109.0° |
| C10 | C9 | N1 | 109.1° | 109.5° |
| C10 | C9 | C13 | 109.1° | 109.2° |
| C10 | C9 | H8 | 110.1° | 109.6° |
| C9 | C10 | H9 | 109.3° | 109.6° |
| C9 | C10 | H10 | 109.3° | 109.7° |
| O3 | C12 | N2 | 120.1° | 119.4° |
| C12 | N2 | C13 | 121.1° | 122.6° |
| C12 | N2 | H4 | 119.5° | 118.7° |
| N1 | C9 | C13 | 107.6° | 109.5° |
| C9 | N1 | C8 | 123.8° | 125.6° |
| C9 | N1 | C7 | 123.8° | 125.7° |
| N1 | C9 | H8 | 110.8° | 109.5° |
| C9 | C13 | N2 | 121.5° | 121.3° |
| C9 | C13 | O2 | 118.6° | 119.4° |
| C13 | C9 | H8 | 110.1° | 109.5° |
| O1 | C8 | N1 | 123.6° | 124.8° |
| O1 | C8 | C5 | 123.1° | 124.9° |
| N2 | C13 | O2 | 119.8° | 119.3° |
| C13 | N2 | H4 | 119.4° | 118.7° |
| C8 | N1 | C7 | 109.8° | 108.7° |
| N1 | C8 | C5 | 110.9° | 110.3° |
| N1 | C7 | C6 | 101.6° | 106.3° |
| N1 | C7 | H6 | 111.4° | 110.1° |
| N1 | C7 | H7 | 111.4° | 110.1° |
| C8 | C5 | C6 | 108.5° | 108.3° |
| C8 | C5 | C4 | 131.7° | 132.3° |
| C7 | C6 | C5 | 107.0° | 106.4° |
| C7 | C6 | C3 | 132.8° | 133.2° |
| C6 | C7 | H6 | 111.4° | 110.9° |
| C6 | C7 | H7 | 111.4° | 109.4° |
| C6 | C5 | C4 | 119.8° | 119.4° |
| C5 | C6 | C3 | 120.2° | 120.4° |
| C5 | C4 | C1 | 120.1° | 119.8° |
| C5 | C4 | H3 | 120.0° | 120.1° |
| C6 | C3 | C2 | 120.0° | 119.9° |
| C6 | C3 | H2 | 120.0° | 120.0° |
| C4 | C1 | C2 | 120.3° | 120.3° |
| C4 | C1 | H1 | 119.9° | 119.8° |
| C1 | C4 | H3 | 120.0° | 120.1° |
| C3 | C2 | C1 | 119.6° | 120.2° |
| C3 | C2 | C14 | 120.8° | 119.9° |
| C2 | C3 | H2 | 120.0° | 120.0° |
| C1 | C2 | C14 | 119.5° | 119.9° |
| C2 | C1 | H1 | 119.9° | 119.9° |
| C2 | C14 | N3 | 110.7° | 109.5° |
| C2 | C14 | H13 | 109.1° | 109.5° |
| C2 | C14 | H14 | 109.2° | 109.5° |
| C14 | N3 | C15 | 123.1° | 120.0° |
| C14 | N3 | H5 | 118.5° | 120.0° |
| N3 | C14 | H13 | 109.2° | 109.5° |
| N3 | C14 | H14 | 109.2° | 109.5° |
| N3 | C15 | O4 | 122.4° | 120.0° |
| N3 | C15 | N4 | 116.2° | 120.0° |
| C15 | N3 | H5 | 118.4° | 120.0° |
| O4 | C15 | N4 | 121.4° | 120.0° |
| C15 | N4 | C16 | 120.4° | 120.0° |
| C15 | N4 | H21 | 119.8° | 119.9° |
| N4 | C16 | C17 | 120.4° | 120.1° |
| N4 | C16 | C21 | 119.5° | 120.0° |
| C16 | N4 | H21 | 119.8° | 120.0° |
| C17 | C16 | C21 | 120.1° | 119.9° |
| C16 | C17 | C18 | 120.0° | 119.9° |
| C16 | C17 | H15 | 120.0° | 120.0° |
| C16 | C21 | C20 | 120.2° | 119.9° |
| C16 | C21 | H20 | 119.9° | 120.1° |
| C17 | C18 | CL1 | 120.1° | 120.0° |
| C17 | C18 | C19 | 119.6° | 120.1° |
| C18 | C17 | H15 | 120.0° | 120.1° |
| C21 | C20 | C19 | 119.8° | 120.1° |
| C21 | C20 | H19 | 120.1° | 119.9° |
| C20 | C21 | H20 | 119.9° | 120.0° |
| CL1 | C18 | C19 | 120.3° | 120.0° |
| C18 | C19 | C20 | 120.4° | 120.1° |
| C18 | C19 | C22 | 120.2° | 119.9° |
| C20 | C19 | C22 | 119.4° | 120.0° |
| C19 | C20 | H19 | 120.1° | 119.9° |
| C19 | C22 | H16 | 109.5° | 109.5° |
| C19 | C22 | H17 | 109.5° | 109.4° |
| C19 | C22 | H18 | 109.5° | 109.5° |
| H6 | C7 | H7 | 109.5° | 110.1° |
| H9 | C10 | H10 | 109.5° | 109.6° |
| H11 | C11 | H12 | 109.5° | 109.6° |
| H13 | C14 | H14 | 109.4° | 109.4° |
| H16 | C22 | H17 | 109.4° | 109.4° |
| H16 | C22 | H18 | 109.4° | 109.5° |
| H17 | C22 | H18 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C10 | C11 | C12 | H11 | 120.1° | 120.2° |
| C10 | C11 | C12 | H12 | 120.1° | 119.7° |
| C11 | C10 | C9 | H9 | 120.1° | 119.4° |
| C11 | C10 | C9 | H10 | 120.1° | 120.2° |
| C10 | C11 | C12 | O3 | 150.6° | 151.3° |
| C10 | C11 | C12 | N2 | 28.3° | 28.7° |
| C11 | C10 | C9 | N1 | 173.6° | 64.6° |
| C11 | C10 | C9 | C13 | 56.3° | 55.3° |
| C11 | C10 | C9 | H8 | 64.6° | 175.3° |
| C11 | C10 | H9 | H10 | 119.8° | 120.4° |
| C10 | C11 | H11 | H12 | 119.7° | 120.1° |
| C12 | C11 | C10 | C9 | 57.8° | 55.1° |
| C11 | C12 | O3 | N2 | 178.9° | 180.0° |
| C11 | C12 | N2 | C13 | 2.3° | 0.6° |
| C11 | C12 | N2 | H4 | 177.7° | 179.8° |
| C12 | C11 | C10 | H9 | 62.3° | 64.5° |
| C12 | C11 | C10 | H10 | 177.8° | 175.2° |
| C12 | C11 | H11 | H12 | 119.8° | 119.7° |
| C10 | C9 | N1 | C13 | 118.2° | 119.7° |
| C10 | C9 | N1 | H8 | 121.3° | 120.2° |
| C10 | C9 | C13 | H8 | 120.9° | 120.0° |
| C10 | C9 | C13 | N2 | 26.4° | 29.1° |
| C10 | C9 | N1 | C8 | 147.2° | 65.4° |
| C10 | C9 | N1 | C7 | 53.4° | 114.6° |
| C10 | C9 | C13 | O2 | 149.7° | 150.9° |
| C9 | C10 | H9 | H10 | 119.7° | 120.4° |
| C9 | C10 | C11 | H11 | 62.3° | 175.5° |
| C9 | C10 | C11 | H12 | 177.9° | 64.3° |
| O3 | C12 | N2 | C13 | 178.7° | 179.4° |
| O3 | C12 | N2 | H4 | 1.3° | 0.2° |
| O3 | C12 | C11 | H11 | 89.3° | 31.1° |
| O3 | C12 | C11 | H12 | 30.6° | 89.0° |
| C12 | N2 | C13 | C9 | 3.3° | 0.9° |
| C12 | N2 | C13 | H4 | 180.0° | 179.6° |
| C12 | N2 | C13 | O2 | 179.4° | 179.1° |
| N2 | C12 | C11 | H11 | 91.8° | 149.0° |
| N2 | C12 | C11 | H12 | 148.4° | 91.0° |
| N1 | C9 | C13 | H8 | 120.9° | 120.1° |
| C9 | N1 | C8 | O1 | 19.8° | 0.0° |
| N1 | C9 | C13 | N2 | 144.6° | 90.7° |
| C9 | N1 | C8 | C7 | 161.9° | 180.0° |
| N1 | C9 | C13 | O2 | 31.5° | 89.2° |
| C9 | N1 | C8 | C5 | 177.2° | 178.6° |
| C9 | N1 | C7 | C6 | 176.2° | 179.1° |
| C9 | N1 | C7 | H6 | 57.5° | 60.8° |
| C9 | N1 | C7 | H7 | 65.1° | 60.8° |
| N1 | C9 | C10 | H9 | 53.5° | 176.0° |
| N1 | C9 | C10 | H10 | 66.3° | 55.6° |
| C9 | C13 | N2 | O2 | 176.1° | 179.9° |
| C13 | C9 | N1 | C8 | 94.5° | 174.9° |
| C13 | C9 | N1 | C7 | 64.9° | 5.1° |
| C9 | C13 | N2 | H4 | 176.7° | 179.5° |
| C13 | C9 | C10 | H9 | 63.8° | 64.1° |
| C13 | C9 | C10 | H10 | 176.4° | 175.5° |
| O1 | C8 | N1 | C5 | 163.0° | 178.5° |
| O1 | C8 | N1 | C7 | 178.3° | 179.9° |
| O1 | C8 | C5 | C6 | 172.4° | 180.0° |
| O1 | C8 | C5 | C4 | 6.2° | 1.0° |
| N2 | C13 | C9 | H8 | 94.4° | 149.2° |
| C8 | N1 | C7 | C6 | 14.3° | 0.9° |
| N1 | C8 | C5 | C6 | 9.3° | 1.5° |
| N1 | C8 | C5 | C4 | 169.3° | 179.5° |
| C8 | N1 | C7 | H6 | 104.4° | 119.2° |
| C8 | N1 | C7 | H7 | 133.0° | 119.2° |
| C8 | N1 | C9 | H8 | 25.9° | 54.8° |
| C7 | N1 | C8 | C5 | 15.3° | 1.4° |
| N1 | C7 | C6 | H6 | 118.7° | 119.6° |
| N1 | C7 | C6 | H7 | 118.7° | 118.8° |
| N1 | C7 | C6 | C5 | 8.5° | 0.0° |
| N1 | C7 | C6 | C3 | 171.3° | 179.0° |
| N1 | C7 | H6 | H7 | 123.7° | 121.5° |
| C7 | N1 | C9 | H8 | 174.7° | 125.2° |
| O2 | C13 | N2 | H4 | 0.6° | 0.4° |
| O2 | C13 | C9 | H8 | 89.4° | 30.9° |
| C8 | C5 | C6 | C7 | 0.3° | 0.8° |
| C8 | C5 | C6 | C4 | 178.8° | 179.2° |
| C8 | C5 | C6 | C3 | 179.5° | 180.0° |
| C8 | C5 | C4 | C1 | 178.7° | 179.5° |
| C8 | C5 | C4 | H3 | 1.3° | 0.5° |
| C7 | C6 | C5 | C3 | 179.8° | 179.2° |
| C7 | C6 | C5 | C4 | 179.1° | 180.0° |
| C7 | C6 | C3 | C2 | 179.3° | 179.4° |
| C7 | C6 | C3 | H2 | 0.7° | 0.6° |
| C6 | C7 | H6 | H7 | 123.7° | 121.2° |
| C6 | C5 | C4 | C1 | 0.2° | 0.6° |
| C5 | C6 | C3 | C2 | 0.4° | 0.5° |
| C5 | C6 | C3 | H2 | 179.6° | 179.5° |
| C6 | C5 | C4 | H3 | 179.8° | 179.5° |
| C5 | C6 | C7 | H6 | 110.2° | 119.6° |
| C5 | C6 | C7 | H7 | 127.2° | 118.8° |
| C4 | C5 | C6 | C3 | 0.7° | 0.8° |
| C5 | C4 | C1 | H3 | 180.0° | 180.0° |
| C5 | C4 | C1 | C2 | 0.6° | 0.0° |
| C5 | C4 | C1 | H1 | 179.3° | 179.8° |
| C6 | C3 | C2 | H2 | 180.0° | 180.0° |
| C6 | C3 | C2 | C1 | 0.4° | 0.0° |
| C6 | C3 | C2 | C14 | 179.9° | 180.0° |
| C3 | C6 | C7 | H6 | 70.0° | 61.4° |
| C3 | C6 | C7 | H7 | 52.6° | 60.2° |
| C4 | C1 | C2 | C3 | 0.9° | 0.3° |
| C4 | C1 | C2 | H1 | 180.0° | 179.8° |
| C4 | C1 | C2 | C14 | 179.6° | 179.8° |
| C3 | C2 | C1 | C14 | 179.5° | 179.9° |
| C3 | C2 | C14 | N3 | 39.3° | 90.1° |
| C3 | C2 | C1 | H1 | 179.0° | 179.9° |
| C3 | C2 | C14 | H13 | 80.9° | 30.0° |
| C3 | C2 | C14 | H14 | 159.5° | 149.9° |
| C1 | C2 | C14 | N3 | 141.2° | 90.0° |
| C1 | C2 | C3 | H2 | 179.6° | 180.0° |
| C2 | C1 | C4 | H3 | 179.4° | 180.0° |
| C1 | C2 | C14 | H13 | 98.6° | 150.0° |
| C1 | C2 | C14 | H14 | 21.0° | 30.0° |
| C2 | C14 | N3 | H13 | 120.2° | 120.0° |
| C2 | C14 | N3 | H14 | 120.2° | 120.0° |
| C2 | C14 | N3 | C15 | 104.1° | 180.0° |
| C14 | C2 | C1 | H1 | 0.5° | 0.0° |
| C14 | C2 | C3 | H2 | 0.1° | 0.0° |
| C2 | C14 | N3 | H5 | 75.9° | 0.0° |
| C2 | C14 | H13 | H14 | 119.4° | 120.0° |
| C14 | N3 | C15 | H5 | 180.0° | 180.0° |
| C14 | N3 | C15 | O4 | 1.0° | 0.0° |
| C14 | N3 | C15 | N4 | 179.2° | 180.0° |
| N3 | C14 | H13 | H14 | 119.4° | 120.0° |
| N3 | C15 | O4 | N4 | 179.8° | 180.0° |
| N3 | C15 | N4 | C16 | 179.6° | 174.8° |
| C15 | N3 | C14 | H13 | 135.7° | 60.0° |
| C15 | N3 | C14 | H14 | 16.2° | 60.0° |
| N3 | C15 | N4 | H21 | 0.4° | 5.2° |
| O4 | C15 | N4 | C16 | 0.3° | 5.2° |
| O4 | C15 | N3 | H5 | 179.0° | 180.0° |
| O4 | C15 | N4 | H21 | 179.8° | 174.7° |
| C15 | N4 | C16 | H21 | 180.0° | 180.0° |
| C15 | N4 | C16 | C17 | 48.5° | 145.8° |
| C15 | N4 | C16 | C21 | 133.0° | 34.7° |
| N4 | C15 | N3 | H5 | 0.8° | 0.0° |
| N4 | C16 | C17 | C21 | 178.5° | 179.5° |
| N4 | C16 | C17 | C18 | 179.1° | 180.0° |
| N4 | C16 | C21 | C20 | 179.0° | 180.0° |
| N4 | C16 | C17 | H15 | 0.9° | 0.3° |
| N4 | C16 | C21 | H20 | 0.9° | 0.1° |
| C16 | C17 | C18 | H15 | 180.0° | 179.7° |
| C17 | C16 | C21 | C20 | 0.5° | 0.5° |
| C16 | C17 | C18 | CL1 | 179.3° | 179.7° |
| C16 | C17 | C18 | C19 | 0.5° | 0.2° |
| C17 | C16 | C21 | H20 | 179.5° | 179.7° |
| C17 | C16 | N4 | H21 | 131.5° | 34.2° |
| C21 | C16 | C17 | C18 | 0.6° | 0.5° |
| C16 | C21 | C20 | H20 | 180.0° | 179.8° |
| C16 | C21 | C20 | C19 | 0.4° | 0.2° |
| C21 | C16 | C17 | H15 | 179.4° | 179.8° |
| C16 | C21 | C20 | H19 | 179.6° | 179.8° |
| C21 | C16 | N4 | H21 | 47.1° | 145.3° |
| C17 | C18 | CL1 | C19 | 179.8° | 180.0° |
| C17 | C18 | C19 | C20 | 0.4° | 0.0° |
| C17 | C18 | C19 | C22 | 179.3° | 180.0° |
| C21 | C20 | C19 | C18 | 0.3° | 0.1° |
| C21 | C20 | C19 | H19 | 180.0° | 180.0° |
| C21 | C20 | C19 | C22 | 179.4° | 180.0° |
| CL1 | C18 | C19 | C20 | 179.4° | 180.0° |
| CL1 | C18 | C19 | C22 | 0.9° | 0.0° |
| CL1 | C18 | C17 | H15 | 0.7° | 0.0° |
| C18 | C19 | C20 | C22 | 179.7° | 180.0° |
| C19 | C18 | C17 | H15 | 179.5° | 179.9° |
| C18 | C19 | C22 | H16 | 89.9° | 90.1° |
| C18 | C19 | C22 | H17 | 150.1° | 150.0° |
| C18 | C19 | C22 | H18 | 30.1° | 30.0° |
| C18 | C19 | C20 | H19 | 179.7° | 180.0° |
| C20 | C19 | C22 | H16 | 89.8° | 89.9° |
| C20 | C19 | C22 | H17 | 30.2° | 30.0° |
| C20 | C19 | C22 | H18 | 150.2° | 150.0° |
| C19 | C20 | C21 | H20 | 179.6° | 180.0° |
| C19 | C22 | H16 | H17 | 120.0° | 119.9° |
| C19 | C22 | H16 | H18 | 120.0° | 120.1° |
| C19 | C22 | H17 | H18 | 120.0° | 120.1° |
| C22 | C19 | C20 | H19 | 0.6° | 0.0° |
| H1 | C1 | C4 | H3 | 0.6° | 0.2° |
| H5 | N3 | C14 | H13 | 44.3° | 120.0° |
| H5 | N3 | C14 | H14 | 163.9° | 120.0° |
| H8 | C9 | C10 | H9 | 175.3° | 55.9° |
| H8 | C9 | C10 | H10 | 55.5° | 64.5° |
| H9 | C10 | C11 | H11 | 177.6° | 55.9° |
| H9 | C10 | C11 | H12 | 57.8° | 176.1° |
| H10 | C10 | C11 | H11 | 57.8° | 64.4° |
| H10 | C10 | C11 | H12 | 62.1° | 55.8° |
| H16 | C22 | H17 | H18 | 119.9° | 120.0° |
| H19 | C20 | C21 | H20 | 0.4° | 0.1° |
