I13
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| O2 | N3 | sing | 1.22Å | 1.39Å | |
| O1 | N3 | doub | 1.22Å | 1.39Å | |
| N3 | C7 | sing | 1.48Å | 1.40Å | |
| CL | C8 | sing | 1.74Å | 1.79Å | |
| C7 | C8 | doub | 1.38Å | 1.38Å | Aromatic |
| C7 | C6 | sing | 1.38Å | 1.39Å | Aromatic |
| C8 | C9 | sing | 1.38Å | 1.39Å | Aromatic |
| C6 | C5 | doub | 1.39Å | 1.39Å | Aromatic |
| C2 | C1 | sing | 1.53Å | 1.52Å | |
| O | C4 | doub | 1.22Å | 1.22Å | |
| C9 | C10 | doub | 1.38Å | 1.39Å | Aromatic |
| C5 | C10 | sing | 1.39Å | 1.39Å | Aromatic |
| C5 | N2 | sing | 1.40Å | 1.36Å | |
| C4 | N2 | sing | 1.35Å | 1.34Å | |
| C4 | N1 | sing | 1.35Å | 1.34Å | |
| C13 | C14 | doub | 1.38Å | 1.39Å | Aromatic |
| C13 | C12 | sing | 1.38Å | 1.39Å | Aromatic |
| C14 | C15 | sing | 1.38Å | 1.39Å | Aromatic |
| C1 | N1 | sing | 1.47Å | 1.46Å | |
| C1 | C12 | sing | 1.51Å | 1.51Å | |
| C1 | C3 | sing | 1.53Å | 1.52Å | |
| C12 | C17 | doub | 1.38Å | 1.39Å | Aromatic |
| C15 | C16 | doub | 1.40Å | 1.39Å | Aromatic |
| C17 | C16 | sing | 1.40Å | 1.39Å | Aromatic |
| C16 | C18 | sing | 1.48Å | 1.50Å | |
| N4 | C18 | doub | 1.29Å | 1.26Å | |
| N4 | O3 | sing | 1.42Å | 1.26Å | |
| C18 | C19 | sing | 1.51Å | 1.50Å | |
| C47 | O3 | sing | 1.43Å | 1.43Å | |
| C47 | C48 | sing | 1.53Å | 1.53Å | |
| C48 | N5 | sing | 1.47Å | 1.47Å | |
| C2 | H1 | sing | 1.09Å | 1.10Å | |
| C2 | H2 | sing | 1.09Å | 1.10Å | |
| C2 | H3 | sing | 1.09Å | 1.10Å | |
| C3 | H4 | sing | 1.09Å | 1.10Å | |
| C3 | H5 | sing | 1.09Å | 1.10Å | |
| C3 | H6 | sing | 1.09Å | 1.10Å | |
| C6 | H7 | sing | 1.08Å | 1.08Å | |
| N1 | H8 | sing | 0.97Å | 1.00Å | |
| N2 | H9 | sing | 0.97Å | 1.00Å | |
| C9 | H10 | sing | 1.08Å | 1.08Å | |
| C10 | H11 | sing | 1.08Å | 1.08Å | |
| C17 | H12 | sing | 1.08Å | 1.08Å | |
| C15 | H13 | sing | 1.08Å | 1.08Å | |
| C14 | H14 | sing | 1.08Å | 1.08Å | |
| C13 | H15 | sing | 1.08Å | 1.08Å | |
| C19 | H16 | sing | 1.09Å | 1.10Å | |
| C19 | H17 | sing | 1.09Å | 1.10Å | |
| C19 | H18 | sing | 1.09Å | 1.10Å | |
| C47 | H19 | sing | 1.09Å | 1.10Å | |
| C47 | H20 | sing | 1.09Å | 1.10Å | |
| C48 | H21 | sing | 1.09Å | 1.10Å | |
| C48 | H22 | sing | 1.09Å | 1.10Å | |
| N5 | H23 | sing | 1.01Å | 1.00Å | |
| N5 | H24 | sing | 1.01Å | 1.00Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| O2 | N3 | O1 | 119.9° | 120.0° |
| O2 | N3 | C7 | 120.4° | 120.0° |
| O1 | N3 | C7 | 119.8° | 120.0° |
| N3 | C7 | C8 | 119.8° | 120.0° |
| N3 | C7 | C6 | 120.0° | 120.0° |
| CL | C8 | C7 | 119.0° | 119.9° |
| CL | C8 | C9 | 121.3° | 119.9° |
| C8 | C7 | C6 | 120.2° | 120.0° |
| C7 | C8 | C9 | 119.7° | 120.2° |
| C7 | C6 | C5 | 120.9° | 119.9° |
| C7 | C6 | H7 | 119.6° | 120.0° |
| C8 | C9 | C10 | 120.0° | 120.1° |
| C8 | C9 | H10 | 120.0° | 120.0° |
| C6 | C5 | C10 | 118.4° | 120.0° |
| C6 | C5 | N2 | 123.3° | 120.0° |
| C5 | C6 | H7 | 119.5° | 120.1° |
| C2 | C1 | N1 | 110.6° | 109.5° |
| C2 | C1 | C12 | 109.1° | 109.5° |
| C2 | C1 | C3 | 110.2° | 109.5° |
| C1 | C2 | H1 | 109.5° | 109.5° |
| C1 | C2 | H2 | 109.4° | 109.4° |
| C1 | C2 | H3 | 109.5° | 109.5° |
| O | C4 | N2 | 123.4° | 120.0° |
| O | C4 | N1 | 120.7° | 120.0° |
| C9 | C10 | C5 | 120.8° | 119.9° |
| C10 | C9 | H10 | 120.0° | 119.9° |
| C9 | C10 | H11 | 119.6° | 120.0° |
| C10 | C5 | N2 | 118.3° | 120.0° |
| C5 | C10 | H11 | 119.6° | 120.1° |
| C5 | N2 | C4 | 127.5° | 120.0° |
| C5 | N2 | H9 | 116.3° | 120.0° |
| N2 | C4 | N1 | 115.9° | 120.0° |
| C4 | N2 | H9 | 116.3° | 120.0° |
| C4 | N1 | C1 | 126.0° | 120.0° |
| C4 | N1 | H8 | 117.0° | 120.0° |
| C14 | C13 | C12 | 120.2° | 120.2° |
| C13 | C14 | C15 | 120.2° | 120.2° |
| C13 | C14 | H14 | 119.9° | 119.9° |
| C14 | C13 | H15 | 119.9° | 119.9° |
| C13 | C12 | C1 | 120.0° | 119.9° |
| C13 | C12 | C17 | 119.4° | 120.2° |
| C12 | C13 | H15 | 119.9° | 119.9° |
| C14 | C15 | C16 | 119.7° | 119.8° |
| C14 | C15 | H13 | 120.1° | 120.1° |
| C15 | C14 | H14 | 119.9° | 119.9° |
| N1 | C1 | C12 | 112.3° | 109.5° |
| N1 | C1 | C3 | 108.0° | 109.4° |
| C1 | N1 | H8 | 117.0° | 120.0° |
| C12 | C1 | C3 | 106.6° | 109.5° |
| C1 | C12 | C17 | 120.7° | 119.9° |
| C1 | C3 | H4 | 109.5° | 109.5° |
| C1 | C3 | H5 | 109.5° | 109.4° |
| C1 | C3 | H6 | 109.5° | 109.5° |
| C12 | C17 | C16 | 120.6° | 119.8° |
| C12 | C17 | H12 | 119.7° | 120.1° |
| C15 | C16 | C17 | 120.0° | 119.7° |
| C15 | C16 | C18 | 120.2° | 120.1° |
| C16 | C15 | H13 | 120.2° | 120.1° |
| C17 | C16 | C18 | 119.8° | 120.2° |
| C16 | C17 | H12 | 119.7° | 120.1° |
| C16 | C18 | N4 | 120.5° | 120.0° |
| C16 | C18 | C19 | 121.4° | 120.0° |
| C18 | N4 | O3 | 120.5° | 120.0° |
| N4 | C18 | C19 | 118.1° | 120.0° |
| N4 | O3 | C47 | 120.1° | 114.0° |
| C18 | C19 | H16 | 109.5° | 109.4° |
| C18 | C19 | H17 | 109.5° | 109.4° |
| C18 | C19 | H18 | 109.5° | 109.5° |
| O3 | C47 | C48 | 109.6° | 109.5° |
| O3 | C47 | H19 | 109.5° | 109.5° |
| O3 | C47 | H20 | 109.4° | 109.5° |
| C47 | C48 | N5 | 109.5° | 109.5° |
| C48 | C47 | H19 | 109.4° | 109.5° |
| C48 | C47 | H20 | 109.5° | 109.4° |
| C47 | C48 | H21 | 109.4° | 109.5° |
| C47 | C48 | H22 | 109.5° | 109.5° |
| N5 | C48 | H21 | 109.5° | 109.4° |
| N5 | C48 | H22 | 109.5° | 109.5° |
| C48 | N5 | H23 | 109.5° | 111.0° |
| C48 | N5 | H24 | 109.5° | 111.0° |
| H1 | C2 | H2 | 109.5° | 109.4° |
| H1 | C2 | H3 | 109.4° | 109.5° |
| H2 | C2 | H3 | 109.5° | 109.5° |
| H4 | C3 | H5 | 109.4° | 109.5° |
| H4 | C3 | H6 | 109.5° | 109.5° |
| H5 | C3 | H6 | 109.5° | 109.4° |
| H16 | C19 | H17 | 109.5° | 109.4° |
| H16 | C19 | H18 | 109.5° | 109.5° |
| H17 | C19 | H18 | 109.5° | 109.5° |
| H19 | C47 | H20 | 109.5° | 109.5° |
| H21 | C48 | H22 | 109.5° | 109.5° |
| H23 | N5 | H24 | 109.4° | 111.0° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| O2 | N3 | O1 | C7 | 179.5° | 180.0° |
| O2 | N3 | C7 | C8 | 28.1° | 0.0° |
| O2 | N3 | C7 | C6 | 151.5° | 180.0° |
| O1 | N3 | C7 | C8 | 152.4° | 180.0° |
| O1 | N3 | C7 | C6 | 28.0° | 0.0° |
| N3 | C7 | C8 | CL | 0.0° | 0.0° |
| N3 | C7 | C8 | C6 | 179.6° | 180.0° |
| N3 | C7 | C8 | C9 | 179.8° | 180.0° |
| N3 | C7 | C6 | C5 | 180.0° | 180.0° |
| N3 | C7 | C6 | H7 | 0.0° | 0.1° |
| CL | C8 | C7 | C9 | 179.8° | 180.0° |
| CL | C8 | C7 | C6 | 179.6° | 180.0° |
| CL | C8 | C9 | C10 | 179.5° | 179.9° |
| CL | C8 | C9 | H10 | 0.5° | 0.1° |
| C8 | C7 | C6 | C5 | 0.4° | 0.0° |
| C7 | C8 | C9 | C10 | 0.7° | 0.1° |
| C8 | C7 | C6 | H7 | 179.6° | 179.9° |
| C7 | C8 | C9 | H10 | 179.3° | 180.0° |
| C6 | C7 | C8 | C9 | 0.6° | 0.0° |
| C7 | C6 | C5 | H7 | 180.0° | 179.9° |
| C7 | C6 | C5 | C10 | 0.4° | 0.0° |
| C7 | C6 | C5 | N2 | 179.7° | 179.7° |
| C8 | C9 | C10 | H10 | 180.0° | 179.9° |
| C8 | C9 | C10 | C5 | 0.7° | 0.1° |
| C8 | C9 | C10 | H11 | 179.3° | 179.7° |
| C6 | C5 | C10 | C9 | 0.5° | 0.1° |
| C6 | C5 | C10 | N2 | 179.4° | 179.7° |
| C6 | C5 | N2 | C4 | 0.5° | 147.2° |
| C6 | C5 | N2 | H9 | 179.5° | 32.8° |
| C6 | C5 | C10 | H11 | 179.5° | 179.7° |
| C2 | C1 | N1 | C4 | 65.0° | 61.2° |
| C2 | C1 | C12 | C13 | 28.5° | 34.9° |
| C2 | C1 | N1 | C12 | 122.1° | 120.0° |
| C2 | C1 | N1 | C3 | 120.6° | 120.0° |
| C2 | C1 | C12 | C3 | 118.9° | 120.0° |
| C2 | C1 | C12 | C17 | 152.6° | 144.7° |
| C1 | C2 | H1 | H2 | 120.0° | 120.0° |
| C1 | C2 | H1 | H3 | 120.0° | 120.0° |
| C1 | C2 | H2 | H3 | 120.0° | 120.0° |
| C2 | C1 | C3 | H4 | 180.0° | 179.9° |
| C2 | C1 | C3 | H5 | 60.0° | 60.0° |
| C2 | C1 | C3 | H6 | 60.0° | 59.9° |
| C2 | C1 | N1 | H8 | 115.0° | 118.8° |
| O | C4 | N2 | C5 | 19.4° | 5.1° |
| O | C4 | N2 | N1 | 178.5° | 179.9° |
| O | C4 | N1 | C1 | 3.6° | 0.0° |
| O | C4 | N1 | H8 | 176.3° | 180.0° |
| O | C4 | N2 | H9 | 160.6° | 174.8° |
| C9 | C10 | C5 | H11 | 180.0° | 179.6° |
| C9 | C10 | C5 | N2 | 179.9° | 179.7° |
| C10 | C5 | N2 | C4 | 179.8° | 33.1° |
| C10 | C5 | C6 | H7 | 179.6° | 180.0° |
| C10 | C5 | N2 | H9 | 0.2° | 147.0° |
| C5 | C10 | C9 | H10 | 179.3° | 180.0° |
| C5 | N2 | C4 | H9 | 180.0° | 180.0° |
| C5 | N2 | C4 | N1 | 162.1° | 174.8° |
| N2 | C5 | C6 | H7 | 0.2° | 0.2° |
| N2 | C5 | C10 | H11 | 0.1° | 0.0° |
| N2 | C4 | N1 | C1 | 174.9° | 180.0° |
| N2 | C4 | N1 | H8 | 5.1° | 0.0° |
| C4 | N1 | C1 | H8 | 180.0° | 180.0° |
| C4 | N1 | C1 | C12 | 57.1° | 178.8° |
| C4 | N1 | C1 | C3 | 174.3° | 58.8° |
| N1 | C4 | N2 | H9 | 17.9° | 5.2° |
| C14 | C13 | C12 | H15 | 180.0° | 179.5° |
| C13 | C14 | C15 | H14 | 180.0° | 179.7° |
| C14 | C13 | C12 | C1 | 179.7° | 179.8° |
| C14 | C13 | C12 | C17 | 0.8° | 0.5° |
| C13 | C14 | C15 | C16 | 0.1° | 0.3° |
| C13 | C14 | C15 | H13 | 179.9° | 179.7° |
| C12 | C13 | C14 | C15 | 0.6° | 0.5° |
| C13 | C12 | C1 | N1 | 151.5° | 155.0° |
| C13 | C12 | C1 | C17 | 178.9° | 179.7° |
| C13 | C12 | C1 | C3 | 90.4° | 85.1° |
| C13 | C12 | C17 | C16 | 0.5° | 0.3° |
| C13 | C12 | C17 | H12 | 179.5° | 179.8° |
| C12 | C13 | C14 | H14 | 179.4° | 179.7° |
| C14 | C15 | C16 | H13 | 180.0° | 180.0° |
| C14 | C15 | C16 | C17 | 0.3° | 0.0° |
| C14 | C15 | C16 | C18 | 179.3° | 180.0° |
| C15 | C14 | C13 | H15 | 179.4° | 180.0° |
| N1 | C1 | C12 | C3 | 118.1° | 119.9° |
| N1 | C1 | C12 | C17 | 29.7° | 24.7° |
| N1 | C1 | C2 | H1 | 180.0° | 60.0° |
| N1 | C1 | C2 | H2 | 60.0° | 180.0° |
| N1 | C1 | C2 | H3 | 60.0° | 60.0° |
| N1 | C1 | C3 | H4 | 59.1° | 60.0° |
| N1 | C1 | C3 | H5 | 179.1° | 180.0° |
| N1 | C1 | C3 | H6 | 60.9° | 60.0° |
| C1 | C12 | C17 | C16 | 179.3° | 180.0° |
| C12 | C1 | C2 | H1 | 56.1° | 180.0° |
| C12 | C1 | C2 | H2 | 64.0° | 60.0° |
| C12 | C1 | C2 | H3 | 176.1° | 60.0° |
| C12 | C1 | C3 | H4 | 61.7° | 60.0° |
| C12 | C1 | C3 | H5 | 58.2° | 60.0° |
| C12 | C1 | C3 | H6 | 178.2° | 180.0° |
| C12 | C1 | N1 | H8 | 123.0° | 1.2° |
| C1 | C12 | C17 | H12 | 0.7° | 0.1° |
| C1 | C12 | C13 | H15 | 0.3° | 0.3° |
| C3 | C1 | C12 | C17 | 88.4° | 95.2° |
| C3 | C1 | C2 | H1 | 60.6° | 60.0° |
| C3 | C1 | C2 | H2 | 179.3° | 60.0° |
| C3 | C1 | C2 | H3 | 59.3° | 180.0° |
| C1 | C3 | H4 | H5 | 120.0° | 120.0° |
| C1 | C3 | H4 | H6 | 120.0° | 120.0° |
| C1 | C3 | H5 | H6 | 120.0° | 120.0° |
| C3 | C1 | N1 | H8 | 5.7° | 121.2° |
| C12 | C17 | C16 | C15 | 0.1° | 0.0° |
| C12 | C17 | C16 | H12 | 180.0° | 179.9° |
| C12 | C17 | C16 | C18 | 179.1° | 180.0° |
| C17 | C12 | C13 | H15 | 179.2° | 180.0° |
| C15 | C16 | C17 | C18 | 179.0° | 180.0° |
| C15 | C16 | C18 | N4 | 17.6° | 180.0° |
| C15 | C16 | C18 | C19 | 164.2° | 0.0° |
| C15 | C16 | C17 | H12 | 179.9° | 180.0° |
| C16 | C15 | C14 | H14 | 180.0° | 180.0° |
| C17 | C16 | C18 | N4 | 161.4° | 0.0° |
| C17 | C16 | C18 | C19 | 16.8° | 180.0° |
| C17 | C16 | C15 | H13 | 179.7° | 180.0° |
| C16 | C18 | N4 | C19 | 178.3° | 180.0° |
| C16 | C18 | N4 | O3 | 179.1° | 180.0° |
| C18 | C16 | C17 | H12 | 0.9° | 0.1° |
| C18 | C16 | C15 | H13 | 0.7° | 0.0° |
| C16 | C18 | C19 | H16 | 180.0° | 90.1° |
| C16 | C18 | C19 | H17 | 60.0° | 150.1° |
| C16 | C18 | C19 | H18 | 60.0° | 30.0° |
| C18 | N4 | O3 | C47 | 168.6° | 180.0° |
| N4 | C18 | C19 | H16 | 1.8° | 89.9° |
| N4 | C18 | C19 | H17 | 121.8° | 29.9° |
| N4 | C18 | C19 | H18 | 118.3° | 150.0° |
| O3 | N4 | C18 | C19 | 0.9° | 0.0° |
| N4 | O3 | C47 | C48 | 156.3° | 180.0° |
| N4 | O3 | C47 | H19 | 36.3° | 60.0° |
| N4 | O3 | C47 | H20 | 83.7° | 60.0° |
| C18 | C19 | H16 | H17 | 120.0° | 119.9° |
| C18 | C19 | H16 | H18 | 120.0° | 120.1° |
| C18 | C19 | H17 | H18 | 120.0° | 120.0° |
| O3 | C47 | C48 | H19 | 120.0° | 120.0° |
| O3 | C47 | C48 | H20 | 120.0° | 120.0° |
| O3 | C47 | C48 | N5 | 54.1° | 65.1° |
| O3 | C47 | H19 | H20 | 120.0° | 120.0° |
| O3 | C47 | C48 | H21 | 65.9° | 175.0° |
| O3 | C47 | C48 | H22 | 174.1° | 55.0° |
| C47 | C48 | N5 | H21 | 120.0° | 119.9° |
| C47 | C48 | N5 | H22 | 120.0° | 120.0° |
| C48 | C47 | H19 | H20 | 120.0° | 120.0° |
| C47 | C48 | H21 | H22 | 120.0° | 120.1° |
| C47 | C48 | N5 | H23 | 180.0° | 180.0° |
| C47 | C48 | N5 | H24 | 60.0° | 56.1° |
| N5 | C48 | C47 | H19 | 174.1° | 55.0° |
| N5 | C48 | C47 | H20 | 65.9° | 175.0° |
| N5 | C48 | H21 | H22 | 120.0° | 120.0° |
| C48 | N5 | H23 | H24 | 120.0° | 123.9° |
| H1 | C2 | H2 | H3 | 120.0° | 120.0° |
| H4 | C3 | H5 | H6 | 120.0° | 120.0° |
| H10 | C9 | C10 | H11 | 0.7° | 0.4° |
| H13 | C15 | C14 | H14 | 0.1° | 0.0° |
| H14 | C14 | C13 | H15 | 0.6° | 0.2° |
| H16 | C19 | H17 | H18 | 120.0° | 120.1° |
| H19 | C47 | C48 | H21 | 54.1° | 64.9° |
| H19 | C47 | C48 | H22 | 65.9° | 175.0° |
| H20 | C47 | C48 | H21 | 174.1° | 55.1° |
| H20 | C47 | C48 | H22 | 54.1° | 65.0° |
| H21 | C48 | N5 | H23 | 60.0° | 60.1° |
| H21 | C48 | N5 | H24 | 180.0° | 176.1° |
| H22 | C48 | N5 | H23 | 60.0° | 59.9° |
| H22 | C48 | N5 | H24 | 60.0° | 63.9° |
