50I
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C19 | C18 | doub | 1.39Å | 1.40Å | Aromatic |
| C19 | C20 | sing | 1.37Å | 1.39Å | Aromatic |
| C18 | C17 | sing | 1.38Å | 1.39Å | Aromatic |
| C20 | C15 | doub | 1.40Å | 1.39Å | Aromatic |
| C17 | C14 | doub | 1.39Å | 1.39Å | Aromatic |
| C15 | C14 | sing | 1.41Å | 1.36Å | Aromatic |
| C15 | C16 | sing | 1.46Å | 1.44Å | Aromatic |
| C14 | O2 | sing | 1.35Å | 1.32Å | Aromatic |
| C16 | C11 | doub | 1.36Å | 1.41Å | Aromatic |
| O2 | C11 | sing | 1.35Å | 1.38Å | Aromatic |
| C1 | C2 | sing | 1.54Å | 1.52Å | |
| C1 | C6 | sing | 1.54Å | 1.52Å | |
| C11 | C8 | sing | 1.48Å | 1.49Å | |
| C2 | C3 | sing | 1.51Å | 1.53Å | |
| C3 | C4 | sing | 1.55Å | 1.53Å | |
| C6 | N1 | sing | 1.44Å | 1.46Å | |
| C8 | N2 | doub | 1.32Å | 1.35Å | Aromatic |
| C8 | C7 | sing | 1.41Å | 1.38Å | Aromatic |
| N1 | C5 | sing | 1.48Å | 1.46Å | |
| N1 | C7 | sing | 1.38Å | 1.40Å | |
| C5 | C4 | sing | 1.46Å | 1.53Å | |
| N2 | C9 | sing | 1.33Å | 1.35Å | Aromatic |
| C7 | N3 | doub | 1.33Å | 1.35Å | Aromatic |
| N7 | C13 | doub | 1.30Å | 1.22Å | |
| N5 | C13 | sing | 1.38Å | 1.24Å | |
| N5 | C12 | sing | 1.35Å | 1.45Å | |
| C13 | N6 | sing | 1.37Å | 1.38Å | |
| C9 | C12 | sing | 1.47Å | 1.50Å | |
| C9 | C10 | doub | 1.41Å | 1.38Å | Aromatic |
| N3 | C10 | sing | 1.33Å | 1.35Å | Aromatic |
| C12 | O1 | doub | 1.22Å | 1.22Å | |
| C10 | N4 | sing | 1.38Å | 1.35Å | |
| C4 | H1 | sing | 1.09Å | 1.10Å | |
| C4 | H2 | sing | 1.09Å | 1.10Å | |
| C5 | H3 | sing | 1.09Å | 1.10Å | |
| C5 | H4 | sing | 1.09Å | 1.10Å | |
| C6 | H5 | sing | 1.09Å | 1.10Å | |
| C6 | H6 | sing | 1.09Å | 1.10Å | |
| C1 | H7 | sing | 1.09Å | 1.10Å | |
| C1 | H8 | sing | 1.09Å | 1.10Å | |
| C2 | H9 | sing | 1.09Å | 1.10Å | |
| C2 | H10 | sing | 1.09Å | 1.10Å | |
| C16 | H11 | sing | 1.08Å | 1.08Å | |
| C17 | H12 | sing | 1.08Å | 1.08Å | |
| C18 | H13 | sing | 1.08Å | 1.08Å | |
| C19 | H14 | sing | 1.08Å | 1.08Å | |
| C20 | H15 | sing | 1.08Å | 1.08Å | |
| N5 | H16 | sing | 0.97Å | 1.00Å | |
| N7 | H17 | sing | 0.97Å | 1.00Å | |
| N6 | H18 | sing | 0.97Å | 1.00Å | |
| N6 | H19 | sing | 0.97Å | 1.00Å | |
| N4 | H20 | sing | 0.97Å | 1.00Å | |
| N4 | H21 | sing | 0.97Å | 1.00Å | |
| C3 | H22 | sing | 1.09Å | 1.10Å | |
| C3 | H23 | sing | 1.09Å | 1.10Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C18 | C19 | C20 | 120.9° | 120.5° |
| C19 | C18 | C17 | 120.4° | 120.7° |
| C19 | C18 | H13 | 119.8° | 119.6° |
| C18 | C19 | H14 | 119.5° | 119.8° |
| C19 | C20 | C15 | 118.2° | 119.7° |
| C20 | C19 | H14 | 119.6° | 119.8° |
| C19 | C20 | H15 | 120.9° | 120.2° |
| C18 | C17 | C14 | 117.3° | 119.8° |
| C18 | C17 | H12 | 121.3° | 120.0° |
| C17 | C18 | H13 | 119.8° | 119.7° |
| C20 | C15 | C14 | 120.2° | 120.1° |
| C20 | C15 | C16 | 131.0° | 134.3° |
| C15 | C20 | H15 | 120.9° | 120.1° |
| C17 | C14 | C15 | 122.9° | 119.2° |
| C17 | C14 | O2 | 128.1° | 133.2° |
| C14 | C17 | H12 | 121.4° | 120.1° |
| C14 | C15 | C16 | 108.8° | 105.7° |
| C15 | C14 | O2 | 109.0° | 107.5° |
| C15 | C16 | C11 | 104.0° | 106.1° |
| C15 | C16 | H11 | 128.0° | 126.9° |
| C14 | O2 | C11 | 110.3° | 110.9° |
| C16 | C11 | O2 | 108.0° | 109.8° |
| C16 | C11 | C8 | 126.0° | 125.1° |
| C11 | C16 | H11 | 128.0° | 127.0° |
| O2 | C11 | C8 | 126.0° | 125.1° |
| C2 | C1 | C6 | 110.7° | 112.2° |
| C1 | C2 | C3 | 111.4° | 113.1° |
| C2 | C1 | H7 | 109.2° | 108.9° |
| C2 | C1 | H8 | 109.1° | 109.0° |
| C1 | C2 | H9 | 109.0° | 108.8° |
| C1 | C2 | H10 | 109.0° | 108.7° |
| C1 | C6 | N1 | 107.1° | 112.0° |
| C1 | C6 | H5 | 110.1° | 109.0° |
| C1 | C6 | H6 | 110.1° | 108.9° |
| C6 | C1 | H7 | 109.1° | 108.9° |
| C6 | C1 | H8 | 109.2° | 108.9° |
| C11 | C8 | N2 | 120.0° | 120.0° |
| C11 | C8 | C7 | 120.0° | 120.0° |
| C2 | C3 | C4 | 111.3° | 108.8° |
| C3 | C2 | H9 | 109.0° | 108.7° |
| C3 | C2 | H10 | 109.0° | 108.7° |
| C2 | C3 | H22 | 109.0° | 109.6° |
| C2 | C3 | H23 | 109.0° | 109.6° |
| C3 | C4 | C5 | 110.7° | 111.5° |
| C3 | C4 | H1 | 109.1° | 109.0° |
| C3 | C4 | H2 | 109.2° | 109.0° |
| C4 | C3 | H22 | 109.0° | 109.6° |
| C4 | C3 | H23 | 109.0° | 109.5° |
| C6 | N1 | C5 | 122.4° | 109.4° |
| C6 | N1 | C7 | 118.7° | 111.0° |
| N1 | C6 | H5 | 110.0° | 109.0° |
| N1 | C6 | H6 | 110.1° | 109.0° |
| N2 | C8 | C7 | 120.0° | 120.0° |
| C8 | N2 | C9 | 120.0° | 120.0° |
| C8 | C7 | N1 | 120.0° | 120.1° |
| C8 | C7 | N3 | 120.0° | 120.0° |
| C5 | N1 | C7 | 118.9° | 111.0° |
| N1 | C5 | C4 | 107.0° | 112.9° |
| N1 | C5 | H3 | 110.1° | 108.8° |
| N1 | C5 | H4 | 110.1° | 108.7° |
| N1 | C7 | N3 | 120.0° | 120.0° |
| C5 | C4 | H1 | 109.2° | 109.1° |
| C5 | C4 | H2 | 109.1° | 109.0° |
| C4 | C5 | H3 | 110.1° | 108.7° |
| C4 | C5 | H4 | 110.1° | 108.8° |
| N2 | C9 | C12 | 120.0° | 120.0° |
| N2 | C9 | C10 | 120.0° | 120.0° |
| C7 | N3 | C10 | 120.0° | 120.0° |
| N7 | C13 | N5 | 113.8° | 120.0° |
| N7 | C13 | N6 | 119.2° | 120.1° |
| C13 | N7 | H17 | 112.0° | 119.9° |
| C13 | N5 | C12 | 119.2° | 120.0° |
| N5 | C13 | N6 | 126.9° | 120.0° |
| C13 | N5 | H16 | 120.4° | 120.0° |
| N5 | C12 | C9 | 114.5° | 120.0° |
| N5 | C12 | O1 | 125.0° | 120.0° |
| C12 | N5 | H16 | 120.4° | 120.0° |
| C13 | N6 | H18 | 120.0° | 120.1° |
| C13 | N6 | H19 | 120.0° | 120.0° |
| C12 | C9 | C10 | 120.0° | 120.0° |
| C9 | C12 | O1 | 119.2° | 120.0° |
| C9 | C10 | N3 | 120.0° | 120.0° |
| C9 | C10 | N4 | 120.0° | 120.0° |
| N3 | C10 | N4 | 120.0° | 120.0° |
| C10 | N4 | H20 | 109.5° | 119.9° |
| C10 | N4 | H21 | 109.5° | 120.0° |
| H1 | C4 | H2 | 109.5° | 109.1° |
| H3 | C5 | H4 | 109.5° | 108.8° |
| H5 | C6 | H6 | 109.5° | 109.0° |
| H7 | C1 | H8 | 109.5° | 108.8° |
| H9 | C2 | H10 | 109.4° | 108.6° |
| H18 | N6 | H19 | 120.0° | 119.9° |
| H20 | N4 | H21 | 109.4° | 120.0° |
| H22 | C3 | H23 | 109.5° | 109.7° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C18 | C19 | C20 | H14 | 180.0° | 180.0° |
| C19 | C18 | C17 | H13 | 180.0° | 179.9° |
| C18 | C19 | C20 | C15 | 0.1° | 0.0° |
| C19 | C18 | C17 | C14 | 0.0° | 0.1° |
| C19 | C18 | C17 | H12 | 180.0° | 180.0° |
| C18 | C19 | C20 | H15 | 180.0° | 180.0° |
| C20 | C19 | C18 | C17 | 0.0° | 0.1° |
| C19 | C20 | C15 | H15 | 180.0° | 180.0° |
| C19 | C20 | C15 | C14 | 0.1° | 0.0° |
| C19 | C20 | C15 | C16 | 179.9° | 179.9° |
| C20 | C19 | C18 | H13 | 180.0° | 179.9° |
| C18 | C17 | C14 | H12 | 180.0° | 179.9° |
| C18 | C17 | C14 | C15 | 0.0° | 0.0° |
| C18 | C17 | C14 | O2 | 179.9° | 180.0° |
| C17 | C18 | C19 | H14 | 180.0° | 179.9° |
| C20 | C15 | C14 | C17 | 0.1° | 0.0° |
| C20 | C15 | C14 | C16 | 180.0° | 179.9° |
| C20 | C15 | C14 | O2 | 180.0° | 179.9° |
| C20 | C15 | C16 | C11 | 179.9° | 179.8° |
| C20 | C15 | C16 | H11 | 0.0° | 0.3° |
| C15 | C20 | C19 | H14 | 179.9° | 180.0° |
| C17 | C14 | C15 | O2 | 179.9° | 180.0° |
| C17 | C14 | C15 | C16 | 180.0° | 179.9° |
| C17 | C14 | O2 | C11 | 180.0° | 179.8° |
| C14 | C17 | C18 | H13 | 180.0° | 179.9° |
| C14 | C15 | C16 | C11 | 0.0° | 0.1° |
| C15 | C14 | O2 | C11 | 0.1° | 0.2° |
| C14 | C15 | C16 | H11 | 180.0° | 179.8° |
| C15 | C14 | C17 | H12 | 180.0° | 179.9° |
| C14 | C15 | C20 | H15 | 179.9° | 180.0° |
| C16 | C15 | C14 | O2 | 0.0° | 0.0° |
| C15 | C16 | C11 | H11 | 180.0° | 180.0° |
| C15 | C16 | C11 | O2 | 0.1° | 0.3° |
| C15 | C16 | C11 | C8 | 180.0° | 180.0° |
| C16 | C15 | C20 | H15 | 0.0° | 0.1° |
| C14 | O2 | C11 | C16 | 0.1° | 0.3° |
| C14 | O2 | C11 | C8 | 180.0° | 180.0° |
| O2 | C14 | C17 | H12 | 0.1° | 0.1° |
| C16 | C11 | O2 | C8 | 179.9° | 179.7° |
| C16 | C11 | C8 | N2 | 78.0° | 35.0° |
| C16 | C11 | C8 | C7 | 101.9° | 145.0° |
| O2 | C11 | C8 | N2 | 101.9° | 145.4° |
| O2 | C11 | C8 | C7 | 78.2° | 34.7° |
| O2 | C11 | C16 | H11 | 179.9° | 179.7° |
| C2 | C1 | C6 | H7 | 120.2° | 120.7° |
| C2 | C1 | C6 | H8 | 120.2° | 120.8° |
| C1 | C2 | C3 | H9 | 120.3° | 121.0° |
| C1 | C2 | C3 | H10 | 120.3° | 120.9° |
| C1 | C2 | C3 | C4 | 55.9° | 92.2° |
| C2 | C1 | C6 | N1 | 94.3° | 41.1° |
| C2 | C1 | C6 | H5 | 25.3° | 79.6° |
| C2 | C1 | C6 | H6 | 146.1° | 161.7° |
| C2 | C1 | H7 | H8 | 119.4° | 118.6° |
| C1 | C2 | H9 | H10 | 119.1° | 118.2° |
| C1 | C2 | C3 | H22 | 64.4° | 27.6° |
| C1 | C2 | C3 | H23 | 176.2° | 148.0° |
| C6 | C1 | C2 | C3 | 78.5° | 41.7° |
| C1 | C6 | N1 | H5 | 119.6° | 120.7° |
| C1 | C6 | N1 | H6 | 119.6° | 120.6° |
| C1 | C6 | N1 | C5 | 40.2° | 96.4° |
| C1 | C6 | N1 | C7 | 139.8° | 140.7° |
| C1 | C6 | H5 | H6 | 121.1° | 118.7° |
| C6 | C1 | H7 | H8 | 119.5° | 118.6° |
| C6 | C1 | C2 | H9 | 161.2° | 79.2° |
| C6 | C1 | C2 | H10 | 41.8° | 162.6° |
| C11 | C8 | N2 | C7 | 180.0° | 180.0° |
| C11 | C8 | C7 | N1 | 0.1° | 0.3° |
| C11 | C8 | N2 | C9 | 180.0° | 179.5° |
| C11 | C8 | C7 | N3 | 180.0° | 180.0° |
| C8 | C11 | C16 | H11 | 0.0° | 0.0° |
| C2 | C3 | C4 | H22 | 120.3° | 119.8° |
| C2 | C3 | C4 | H23 | 120.3° | 119.8° |
| C2 | C3 | C4 | C5 | 78.4° | 77.2° |
| C2 | C3 | C4 | H1 | 161.4° | 162.3° |
| C2 | C3 | C4 | H2 | 41.7° | 43.2° |
| C3 | C2 | C1 | H7 | 161.3° | 162.5° |
| C3 | C2 | C1 | H8 | 41.7° | 79.0° |
| C3 | C2 | H9 | H10 | 119.1° | 118.2° |
| C2 | C3 | H22 | H23 | 119.1° | 120.4° |
| C3 | C4 | C5 | N1 | 94.3° | 61.4° |
| C3 | C4 | C5 | H1 | 120.2° | 120.5° |
| C3 | C4 | C5 | H2 | 120.2° | 120.5° |
| C3 | C4 | H1 | H2 | 119.4° | 119.0° |
| C3 | C4 | C5 | H3 | 146.0° | 177.7° |
| C3 | C4 | C5 | H4 | 25.3° | 59.4° |
| C4 | C3 | C2 | H9 | 176.2° | 28.7° |
| C4 | C3 | C2 | H10 | 64.4° | 146.9° |
| C4 | C3 | H22 | H23 | 119.2° | 120.3° |
| C6 | N1 | C7 | C8 | 52.7° | 179.8° |
| C6 | N1 | C5 | C7 | 180.0° | 122.9° |
| C6 | N1 | C5 | C4 | 40.4° | 83.3° |
| C6 | N1 | C7 | N3 | 127.4° | 0.0° |
| C6 | N1 | C5 | H3 | 160.0° | 155.9° |
| C6 | N1 | C5 | H4 | 79.2° | 37.6° |
| N1 | C6 | H5 | H6 | 121.1° | 118.8° |
| N1 | C6 | C1 | H7 | 145.5° | 79.6° |
| N1 | C6 | C1 | H8 | 25.9° | 161.8° |
| N2 | C8 | C7 | N1 | 179.9° | 179.7° |
| N2 | C8 | C7 | N3 | 0.0° | 0.1° |
| C8 | N2 | C9 | C12 | 180.0° | 179.7° |
| C8 | N2 | C9 | C10 | 0.0° | 0.8° |
| C8 | C7 | N1 | C5 | 127.3° | 57.8° |
| C8 | C7 | N1 | N3 | 179.9° | 179.8° |
| C7 | C8 | N2 | C9 | 0.0° | 0.6° |
| C8 | C7 | N3 | C10 | 0.0° | 0.2° |
| N1 | C5 | C4 | H3 | 119.6° | 120.9° |
| N1 | C5 | C4 | H4 | 119.6° | 120.8° |
| C5 | N1 | C7 | N3 | 52.6° | 122.0° |
| N1 | C5 | C4 | H1 | 145.5° | 178.2° |
| N1 | C5 | C4 | H2 | 25.8° | 59.1° |
| N1 | C5 | H3 | H4 | 121.1° | 118.3° |
| C5 | N1 | C6 | H5 | 79.5° | 24.2° |
| C5 | N1 | C6 | H6 | 159.8° | 143.0° |
| C7 | N1 | C5 | C4 | 139.6° | 153.8° |
| N1 | C7 | N3 | C10 | 179.9° | 180.0° |
| C7 | N1 | C5 | H3 | 20.0° | 33.0° |
| C7 | N1 | C5 | H4 | 100.7° | 85.3° |
| C7 | N1 | C6 | H5 | 100.6° | 98.6° |
| C7 | N1 | C6 | H6 | 20.2° | 20.1° |
| C5 | C4 | H1 | H2 | 119.4° | 119.0° |
| C4 | C5 | H3 | H4 | 121.2° | 118.3° |
| C5 | C4 | C3 | H22 | 41.8° | 42.6° |
| C5 | C4 | C3 | H23 | 161.3° | 163.0° |
| N2 | C9 | C12 | N5 | 17.0° | 5.1° |
| N2 | C9 | C12 | C10 | 180.0° | 179.5° |
| N2 | C9 | C10 | N3 | 0.1° | 0.5° |
| N2 | C9 | C12 | O1 | 150.9° | 174.9° |
| N2 | C9 | C10 | N4 | 180.0° | 179.5° |
| C7 | N3 | C10 | C9 | 0.1° | 0.0° |
| C7 | N3 | C10 | N4 | 180.0° | 180.0° |
| N7 | C13 | N5 | N6 | 177.2° | 179.9° |
| N7 | C13 | N5 | C12 | 170.8° | 0.0° |
| N7 | C13 | N5 | H16 | 9.2° | 180.0° |
| N7 | C13 | N6 | H18 | 177.1° | 180.0° |
| N7 | C13 | N6 | H19 | 2.9° | 0.0° |
| C13 | N5 | C12 | H16 | 180.0° | 180.0° |
| C13 | N5 | C12 | C9 | 159.8° | 179.9° |
| C13 | N5 | C12 | O1 | 7.3° | 0.0° |
| N5 | C13 | N7 | H17 | 177.4° | 180.0° |
| N5 | C13 | N6 | H18 | 0.0° | 0.0° |
| N5 | C13 | N6 | H19 | 180.0° | 180.0° |
| C12 | N5 | C13 | N6 | 12.0° | 180.0° |
| N5 | C12 | C9 | O1 | 167.9° | 179.9° |
| N5 | C12 | C9 | C10 | 163.0° | 174.4° |
| N6 | C13 | N5 | H16 | 168.0° | 0.0° |
| N6 | C13 | N7 | H17 | 0.0° | 0.0° |
| C13 | N6 | H18 | H19 | 179.9° | 180.0° |
| C12 | C9 | C10 | N3 | 179.9° | 180.0° |
| C12 | C9 | C10 | N4 | 0.0° | 0.1° |
| C9 | C12 | N5 | H16 | 20.2° | 0.0° |
| C9 | C10 | N3 | N4 | 179.9° | 180.0° |
| C10 | C9 | C12 | O1 | 29.1° | 5.5° |
| C9 | C10 | N4 | H20 | 179.9° | 174.5° |
| C9 | C10 | N4 | H21 | 59.9° | 5.4° |
| N3 | C10 | N4 | H20 | 0.0° | 5.4° |
| N3 | C10 | N4 | H21 | 120.0° | 174.6° |
| O1 | C12 | N5 | H16 | 172.7° | 180.0° |
| C10 | N4 | H20 | H21 | 120.0° | 180.0° |
| H1 | C4 | C5 | H3 | 25.9° | 57.3° |
| H1 | C4 | C5 | H4 | 94.9° | 61.0° |
| H1 | C4 | C3 | H22 | 78.4° | 77.9° |
| H1 | C4 | C3 | H23 | 41.1° | 42.5° |
| H2 | C4 | C5 | H3 | 93.8° | 61.8° |
| H2 | C4 | C5 | H4 | 145.4° | 179.9° |
| H2 | C4 | C3 | H22 | 162.0° | 163.0° |
| H2 | C4 | C3 | H23 | 78.6° | 76.6° |
| H5 | C6 | C1 | H7 | 94.9° | 159.7° |
| H5 | C6 | C1 | H8 | 145.5° | 41.2° |
| H6 | C6 | C1 | H7 | 25.9° | 41.0° |
| H6 | C6 | C1 | H8 | 93.7° | 77.5° |
| H7 | C1 | C2 | H9 | 41.0° | 41.5° |
| H7 | C1 | C2 | H10 | 78.4° | 76.7° |
| H8 | C1 | C2 | H9 | 78.6° | 160.0° |
| H8 | C1 | C2 | H10 | 162.0° | 41.9° |
| H9 | C2 | C3 | H22 | 55.9° | 148.5° |
| H9 | C2 | C3 | H23 | 63.5° | 91.0° |
| H10 | C2 | C3 | H22 | 175.3° | 93.3° |
| H10 | C2 | C3 | H23 | 55.9° | 27.1° |
| H12 | C17 | C18 | H13 | 0.0° | 0.2° |
| H13 | C18 | C19 | H14 | 0.0° | 0.1° |
| H14 | C19 | C20 | H15 | 0.1° | 0.0° |
