IOI
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C1 | C2 | doub | 1.39Å | 1.41Å | Aromatic |
| C1 | N5 | sing | 1.36Å | 1.42Å | Aromatic |
| C1 | C24 | sing | 1.47Å | 1.49Å | |
| C2 | C3 | sing | 1.40Å | 1.46Å | Aromatic |
| C2 | C27 | sing | 1.48Å | 1.48Å | |
| C3 | N4 | doub | 1.31Å | 1.36Å | Aromatic |
| N4 | N5 | sing | 1.40Å | 1.29Å | Aromatic |
| N5 | C26 | sing | 1.47Å | 1.46Å | |
| C6 | C7 | sing | 1.41Å | 1.48Å | Aromatic |
| C6 | N9 | doub | 1.32Å | 1.28Å | Aromatic |
| C6 | N23 | sing | 1.39Å | 1.43Å | |
| C7 | C8 | doub | 1.35Å | 1.35Å | Aromatic |
| C8 | N11 | sing | 1.37Å | 1.38Å | Aromatic |
| N9 | C10 | sing | 1.34Å | 1.34Å | Aromatic |
| C10 | N11 | sing | 1.37Å | 1.43Å | Aromatic |
| C10 | N14 | doub | 1.32Å | 1.37Å | Aromatic |
| N11 | C12 | sing | 1.37Å | 1.41Å | Aromatic |
| C12 | C13 | doub | 1.36Å | 1.42Å | Aromatic |
| C13 | N14 | sing | 1.35Å | 1.41Å | Aromatic |
| C13 | C15 | sing | 1.48Å | 1.43Å | |
| C15 | C16 | doub | 1.39Å | 1.38Å | Aromatic |
| C15 | C20 | sing | 1.39Å | 1.38Å | Aromatic |
| C16 | C17 | sing | 1.39Å | 1.39Å | Aromatic |
| C17 | C18 | doub | 1.39Å | 1.37Å | Aromatic |
| C17 | O21 | sing | 1.36Å | 1.41Å | |
| C18 | C19 | sing | 1.38Å | 1.40Å | Aromatic |
| C19 | C20 | doub | 1.38Å | 1.40Å | Aromatic |
| O21 | C22 | sing | 1.43Å | 1.46Å | |
| C22 | C33 | sing | 1.53Å | 1.57Å | |
| N23 | C24 | sing | 1.35Å | 1.40Å | |
| C24 | O25 | doub | 1.22Å | 1.23Å | |
| C27 | N28 | sing | 1.35Å | 1.35Å | |
| C27 | O29 | doub | 1.22Å | 1.29Å | |
| N28 | C30 | sing | 1.46Å | 1.44Å | |
| N28 | C31 | sing | 1.47Å | 1.46Å | |
| C31 | C32 | sing | 1.53Å | 1.50Å | |
| C33 | F34 | sing | 1.40Å | 1.41Å | |
| C16 | H1 | sing | 1.08Å | 1.08Å | |
| C18 | H2 | sing | 1.08Å | 1.08Å | |
| C19 | H3 | sing | 1.08Å | 1.08Å | |
| C20 | H4 | sing | 1.08Å | 1.08Å | |
| C22 | H5 | sing | 1.09Å | 1.10Å | |
| C22 | H6 | sing | 1.09Å | 1.10Å | |
| C26 | H7 | sing | 1.09Å | 1.10Å | |
| C26 | H8 | sing | 1.09Å | 1.10Å | |
| C26 | H9 | sing | 1.09Å | 1.10Å | |
| C3 | H10 | sing | 1.08Å | 1.08Å | |
| C7 | H11 | sing | 1.08Å | 1.08Å | |
| C8 | H12 | sing | 1.08Å | 1.08Å | |
| C12 | H13 | sing | 1.08Å | 1.08Å | |
| N23 | H14 | sing | 0.97Å | 1.00Å | |
| C30 | H15 | sing | 1.09Å | 1.10Å | |
| C30 | H16 | sing | 1.09Å | 1.10Å | |
| C30 | H17 | sing | 1.09Å | 1.10Å | |
| C31 | H18 | sing | 1.09Å | 1.10Å | |
| C31 | H19 | sing | 1.09Å | 1.10Å | |
| C32 | H20 | sing | 1.09Å | 1.10Å | |
| C32 | H21 | sing | 1.09Å | 1.10Å | |
| C32 | H22 | sing | 1.09Å | 1.10Å | |
| C33 | H23 | sing | 1.09Å | 1.10Å | |
| C33 | H24 | sing | 1.09Å | 1.10Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C2 | C1 | N5 | 106.9° | 106.9° |
| C2 | C1 | C24 | 130.0° | 126.5° |
| C1 | C2 | C3 | 103.2° | 107.2° |
| C1 | C2 | C27 | 127.4° | 126.4° |
| N5 | C1 | C24 | 123.1° | 126.6° |
| C1 | N5 | N4 | 111.2° | 108.2° |
| C1 | N5 | C26 | 122.5° | 125.9° |
| C1 | C24 | N23 | 116.7° | 120.0° |
| C1 | C24 | O25 | 120.6° | 120.0° |
| C3 | C2 | C27 | 129.0° | 126.4° |
| C2 | C3 | N4 | 109.5° | 108.5° |
| C2 | C3 | H10 | 125.2° | 125.8° |
| C2 | C27 | N28 | 115.0° | 120.0° |
| C2 | C27 | O29 | 118.6° | 120.0° |
| C3 | N4 | N5 | 109.0° | 109.1° |
| N4 | C3 | H10 | 125.2° | 125.7° |
| N4 | N5 | C26 | 126.2° | 125.9° |
| N5 | C26 | H7 | 109.5° | 109.5° |
| N5 | C26 | H8 | 109.5° | 109.5° |
| N5 | C26 | H9 | 109.5° | 109.5° |
| C7 | C6 | N9 | 121.3° | 120.2° |
| C7 | C6 | N23 | 124.4° | 119.9° |
| C6 | C7 | C8 | 119.2° | 119.3° |
| C6 | C7 | H11 | 120.4° | 120.4° |
| N9 | C6 | N23 | 114.3° | 119.9° |
| C6 | N9 | C10 | 119.8° | 120.9° |
| C6 | N23 | C24 | 120.2° | 120.0° |
| C6 | N23 | H14 | 119.9° | 120.0° |
| C7 | C8 | N11 | 118.5° | 119.2° |
| C8 | C7 | H11 | 120.4° | 120.3° |
| C7 | C8 | H12 | 120.8° | 120.4° |
| C8 | N11 | C10 | 119.2° | 120.2° |
| C8 | N11 | C12 | 134.6° | 132.4° |
| N11 | C8 | H12 | 120.7° | 120.4° |
| N9 | C10 | N11 | 121.5° | 120.3° |
| N9 | C10 | N14 | 125.7° | 131.6° |
| N11 | C10 | N14 | 112.7° | 108.1° |
| C10 | N11 | C12 | 106.2° | 107.4° |
| C10 | N14 | C13 | 103.1° | 109.2° |
| N11 | C12 | C13 | 105.2° | 107.0° |
| N11 | C12 | H13 | 127.4° | 126.5° |
| C12 | C13 | N14 | 112.7° | 108.3° |
| C12 | C13 | C15 | 127.8° | 125.9° |
| C13 | C12 | H13 | 127.4° | 126.5° |
| N14 | C13 | C15 | 119.4° | 125.8° |
| C13 | C15 | C16 | 120.9° | 120.1° |
| C13 | C15 | C20 | 117.9° | 120.0° |
| C16 | C15 | C20 | 121.1° | 119.8° |
| C15 | C16 | C17 | 118.2° | 119.8° |
| C15 | C16 | H1 | 120.9° | 120.1° |
| C15 | C20 | C19 | 120.1° | 120.0° |
| C15 | C20 | H4 | 120.0° | 120.0° |
| C16 | C17 | C18 | 121.9° | 120.0° |
| C16 | C17 | O21 | 114.2° | 120.0° |
| C17 | C16 | H1 | 120.9° | 120.1° |
| C18 | C17 | O21 | 123.8° | 120.0° |
| C17 | C18 | C19 | 119.8° | 120.2° |
| C17 | C18 | H2 | 120.1° | 119.9° |
| C17 | O21 | C22 | 118.8° | 117.0° |
| C18 | C19 | C20 | 118.9° | 120.2° |
| C19 | C18 | H2 | 120.1° | 119.9° |
| C18 | C19 | H3 | 120.6° | 119.9° |
| C20 | C19 | H3 | 120.6° | 119.9° |
| C19 | C20 | H4 | 120.0° | 120.0° |
| O21 | C22 | C33 | 101.6° | 109.5° |
| O21 | C22 | H5 | 111.4° | 109.5° |
| O21 | C22 | H6 | 111.4° | 109.5° |
| C22 | C33 | F34 | 112.8° | 109.4° |
| C33 | C22 | H5 | 111.4° | 109.5° |
| C33 | C22 | H6 | 111.4° | 109.4° |
| C22 | C33 | H23 | 108.6° | 109.5° |
| C22 | C33 | H24 | 108.6° | 109.5° |
| N23 | C24 | O25 | 122.7° | 120.0° |
| C24 | N23 | H14 | 119.9° | 120.0° |
| N28 | C27 | O29 | 126.4° | 120.0° |
| C27 | N28 | C30 | 127.8° | 120.0° |
| C27 | N28 | C31 | 118.3° | 120.0° |
| C30 | N28 | C31 | 113.7° | 120.0° |
| N28 | C30 | H15 | 109.5° | 109.5° |
| N28 | C30 | H16 | 109.4° | 109.5° |
| N28 | C30 | H17 | 109.5° | 109.5° |
| N28 | C31 | C32 | 112.3° | 109.5° |
| N28 | C31 | H18 | 108.8° | 109.4° |
| N28 | C31 | H19 | 108.7° | 109.5° |
| C32 | C31 | H18 | 108.8° | 109.4° |
| C32 | C31 | H19 | 108.8° | 109.5° |
| C31 | C32 | H20 | 109.5° | 109.4° |
| C31 | C32 | H21 | 109.5° | 109.5° |
| C31 | C32 | H22 | 109.5° | 109.5° |
| F34 | C33 | H23 | 108.6° | 109.5° |
| F34 | C33 | H24 | 108.6° | 109.5° |
| H5 | C22 | H6 | 109.4° | 109.4° |
| H7 | C26 | H8 | 109.5° | 109.4° |
| H7 | C26 | H9 | 109.5° | 109.5° |
| H8 | C26 | H9 | 109.5° | 109.4° |
| H15 | C30 | H16 | 109.5° | 109.4° |
| H15 | C30 | H17 | 109.5° | 109.5° |
| H16 | C30 | H17 | 109.5° | 109.5° |
| H18 | C31 | H19 | 109.5° | 109.5° |
| H20 | C32 | H21 | 109.5° | 109.4° |
| H20 | C32 | H22 | 109.5° | 109.5° |
| H21 | C32 | H22 | 109.4° | 109.5° |
| H23 | C33 | H24 | 109.5° | 109.4° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C2 | C1 | N5 | C24 | 179.1° | 179.8° |
| C1 | C2 | C3 | C27 | 174.0° | 179.9° |
| C1 | C2 | C3 | N4 | 2.1° | 0.1° |
| C2 | C1 | N5 | N4 | 1.9° | 0.0° |
| C2 | C1 | N5 | C26 | 175.1° | 180.0° |
| C2 | C1 | C24 | N23 | 19.1° | 92.2° |
| C2 | C1 | C24 | O25 | 160.0° | 87.8° |
| C1 | C2 | C27 | N28 | 148.1° | 147.0° |
| C1 | C2 | C27 | O29 | 31.2° | 33.0° |
| C1 | C2 | C3 | H10 | 177.9° | 180.0° |
| N5 | C1 | C2 | C3 | 2.3° | 0.0° |
| N5 | C1 | C2 | C27 | 171.8° | 180.0° |
| C1 | N5 | N4 | C3 | 0.5° | 0.0° |
| C1 | N5 | N4 | C26 | 176.8° | 180.0° |
| N5 | C1 | C24 | N23 | 159.8° | 88.1° |
| N5 | C1 | C24 | O25 | 21.0° | 92.0° |
| C1 | N5 | C26 | H7 | 176.5° | 94.9° |
| C1 | N5 | C26 | H8 | 63.5° | 145.2° |
| C1 | N5 | C26 | H9 | 56.5° | 25.2° |
| C24 | C1 | C2 | C3 | 178.6° | 179.7° |
| C24 | C1 | C2 | C27 | 7.3° | 0.2° |
| C24 | C1 | N5 | N4 | 178.9° | 179.8° |
| C24 | C1 | N5 | C26 | 4.1° | 0.2° |
| C1 | C24 | N23 | C6 | 166.5° | 175.0° |
| C1 | C24 | N23 | O25 | 179.1° | 180.0° |
| C1 | C24 | N23 | H14 | 13.5° | 5.0° |
| C2 | C3 | N4 | H10 | 180.0° | 179.9° |
| C2 | C3 | N4 | N5 | 1.0° | 0.1° |
| C3 | C2 | C27 | N28 | 39.3° | 32.9° |
| C3 | C2 | C27 | O29 | 141.4° | 147.0° |
| C27 | C2 | C3 | N4 | 171.8° | 180.0° |
| C2 | C27 | N28 | O29 | 179.2° | 179.9° |
| C2 | C27 | N28 | C30 | 175.8° | 4.7° |
| C2 | C27 | N28 | C31 | 9.5° | 175.3° |
| C27 | C2 | C3 | H10 | 8.1° | 0.1° |
| C3 | N4 | N5 | C26 | 176.3° | 180.0° |
| N4 | N5 | C26 | H7 | 0.0° | 85.2° |
| N4 | N5 | C26 | H8 | 120.0° | 34.8° |
| N4 | N5 | C26 | H9 | 120.0° | 154.8° |
| N5 | N4 | C3 | H10 | 179.0° | 179.9° |
| N5 | C26 | H7 | H8 | 120.0° | 120.0° |
| N5 | C26 | H7 | H9 | 120.0° | 120.1° |
| N5 | C26 | H8 | H9 | 120.0° | 120.0° |
| C7 | C6 | N9 | N23 | 177.5° | 179.8° |
| C6 | C7 | C8 | H11 | 180.0° | 179.8° |
| C6 | C7 | C8 | N11 | 3.0° | 0.4° |
| C7 | C6 | N9 | C10 | 7.4° | 0.0° |
| C7 | C6 | N23 | C24 | 34.4° | 180.0° |
| C6 | C7 | C8 | H12 | 177.0° | 179.9° |
| C7 | C6 | N23 | H14 | 145.6° | 0.0° |
| N9 | C6 | C7 | C8 | 4.1° | 0.2° |
| C6 | N9 | C10 | N11 | 3.8° | 0.0° |
| C6 | N9 | C10 | N14 | 173.9° | 179.7° |
| N9 | C6 | N23 | C24 | 148.2° | 0.2° |
| N9 | C6 | C7 | H11 | 175.9° | 180.0° |
| N9 | C6 | N23 | H14 | 31.8° | 179.8° |
| N23 | C6 | C7 | C8 | 178.7° | 180.0° |
| N23 | C6 | N9 | C10 | 175.1° | 179.8° |
| C6 | N23 | C24 | H14 | 180.0° | 180.0° |
| C6 | N23 | C24 | O25 | 14.4° | 5.0° |
| N23 | C6 | C7 | H11 | 1.3° | 0.2° |
| C7 | C8 | N11 | H12 | 180.0° | 179.6° |
| C7 | C8 | N11 | C10 | 6.4° | 0.4° |
| C7 | C8 | N11 | C12 | 174.4° | 179.5° |
| C8 | N11 | C10 | N9 | 3.3° | 0.2° |
| C8 | N11 | C10 | C12 | 179.4° | 179.9° |
| C8 | N11 | C10 | N14 | 178.7° | 180.0° |
| C8 | N11 | C12 | C13 | 179.3° | 180.0° |
| N11 | C8 | C7 | H11 | 177.0° | 179.8° |
| C8 | N11 | C12 | H13 | 0.8° | 0.1° |
| N9 | C10 | N11 | N14 | 177.9° | 179.7° |
| N9 | C10 | N11 | C12 | 177.3° | 179.7° |
| N9 | C10 | N14 | C13 | 176.8° | 179.7° |
| C10 | N11 | C12 | C13 | 0.0° | 0.0° |
| N11 | C10 | N14 | C13 | 1.0° | 0.0° |
| C10 | N11 | C8 | H12 | 173.6° | 179.9° |
| C10 | N11 | C12 | H13 | 180.0° | 180.0° |
| N14 | C10 | N11 | C12 | 0.6° | 0.0° |
| C10 | N14 | C13 | C12 | 1.0° | 0.0° |
| C10 | N14 | C13 | C15 | 176.2° | 180.0° |
| N11 | C12 | C13 | H13 | 180.0° | 180.0° |
| N11 | C12 | C13 | N14 | 0.7° | 0.0° |
| N11 | C12 | C13 | C15 | 176.3° | 180.0° |
| C12 | N11 | C8 | H12 | 5.6° | 0.1° |
| C12 | C13 | N14 | C15 | 177.2° | 179.9° |
| C12 | C13 | C15 | C16 | 19.3° | 180.0° |
| C12 | C13 | C15 | C20 | 162.9° | 0.4° |
| N14 | C13 | C15 | C16 | 164.0° | 0.0° |
| N14 | C13 | C15 | C20 | 13.8° | 179.7° |
| N14 | C13 | C12 | H13 | 179.4° | 180.0° |
| C13 | C15 | C16 | C20 | 177.7° | 179.7° |
| C13 | C15 | C16 | C17 | 179.1° | 180.0° |
| C13 | C15 | C20 | C19 | 180.0° | 179.8° |
| C13 | C15 | C16 | H1 | 0.9° | 0.1° |
| C13 | C15 | C20 | H4 | 0.1° | 0.0° |
| C15 | C13 | C12 | H13 | 3.7° | 0.1° |
| C15 | C16 | C17 | H1 | 180.0° | 179.9° |
| C15 | C16 | C17 | C18 | 1.7° | 0.0° |
| C15 | C16 | C17 | O21 | 177.3° | 179.9° |
| C16 | C15 | C20 | C19 | 2.2° | 0.6° |
| C16 | C15 | C20 | H4 | 177.9° | 179.7° |
| C20 | C15 | C16 | C17 | 1.3° | 0.3° |
| C15 | C20 | C19 | C18 | 0.1° | 0.5° |
| C15 | C20 | C19 | H4 | 180.0° | 179.8° |
| C20 | C15 | C16 | H1 | 178.6° | 179.8° |
| C15 | C20 | C19 | H3 | 179.9° | 179.7° |
| C16 | C17 | C18 | O21 | 175.2° | 180.0° |
| C16 | C17 | C18 | C19 | 3.8° | 0.0° |
| C16 | C17 | O21 | C22 | 2.6° | 180.0° |
| C16 | C17 | C18 | H2 | 176.2° | 180.0° |
| C17 | C18 | C19 | H2 | 180.0° | 180.0° |
| C17 | C18 | C19 | C20 | 2.9° | 0.2° |
| C18 | C17 | O21 | C22 | 172.9° | 0.1° |
| C18 | C17 | C16 | H1 | 178.4° | 179.9° |
| C17 | C18 | C19 | H3 | 177.2° | 180.0° |
| O21 | C17 | C18 | C19 | 179.0° | 180.0° |
| C17 | O21 | C22 | C33 | 178.5° | 180.0° |
| O21 | C17 | C16 | H1 | 2.7° | 0.0° |
| O21 | C17 | C18 | H2 | 1.0° | 0.0° |
| C17 | O21 | C22 | H5 | 62.8° | 59.9° |
| C17 | O21 | C22 | H6 | 59.8° | 60.0° |
| C18 | C19 | C20 | H3 | 180.0° | 179.8° |
| C18 | C19 | C20 | H4 | 180.0° | 179.7° |
| C20 | C19 | C18 | H2 | 177.1° | 179.8° |
| O21 | C22 | C33 | H5 | 118.7° | 120.0° |
| O21 | C22 | C33 | H6 | 118.7° | 120.0° |
| O21 | C22 | C33 | F34 | 69.2° | 65.0° |
| O21 | C22 | H5 | H6 | 123.7° | 120.0° |
| O21 | C22 | C33 | H23 | 170.3° | 175.0° |
| O21 | C22 | C33 | H24 | 51.3° | 55.0° |
| C22 | C33 | F34 | H23 | 120.5° | 120.0° |
| C22 | C33 | F34 | H24 | 120.5° | 120.1° |
| C33 | C22 | H5 | H6 | 123.7° | 120.0° |
| C22 | C33 | H23 | H24 | 118.5° | 120.0° |
| O25 | C24 | N23 | H14 | 165.6° | 175.0° |
| C27 | N28 | C30 | C31 | 174.9° | 179.9° |
| C27 | N28 | C31 | C32 | 140.0° | 90.0° |
| C27 | N28 | C30 | H15 | 180.0° | 86.2° |
| C27 | N28 | C30 | H16 | 60.0° | 153.8° |
| C27 | N28 | C30 | H17 | 60.0° | 33.8° |
| C27 | N28 | C31 | H18 | 99.6° | 150.1° |
| C27 | N28 | C31 | H19 | 19.6° | 30.0° |
| O29 | C27 | N28 | C30 | 5.0° | 175.4° |
| O29 | C27 | N28 | C31 | 169.7° | 4.6° |
| C30 | N28 | C31 | C32 | 44.6° | 90.0° |
| N28 | C30 | H15 | H16 | 120.0° | 120.0° |
| N28 | C30 | H15 | H17 | 120.0° | 120.0° |
| N28 | C30 | H16 | H17 | 120.0° | 120.0° |
| C30 | N28 | C31 | H18 | 75.9° | 30.0° |
| C30 | N28 | C31 | H19 | 165.0° | 150.0° |
| N28 | C31 | C32 | H18 | 120.4° | 119.9° |
| N28 | C31 | C32 | H19 | 120.4° | 120.0° |
| C31 | N28 | C30 | H15 | 5.1° | 93.9° |
| C31 | N28 | C30 | H16 | 125.1° | 26.1° |
| C31 | N28 | C30 | H17 | 114.9° | 146.1° |
| N28 | C31 | H18 | H19 | 118.7° | 120.0° |
| N28 | C31 | C32 | H20 | 180.0° | 60.0° |
| N28 | C31 | C32 | H21 | 60.0° | 59.9° |
| N28 | C31 | C32 | H22 | 60.0° | 180.0° |
| C32 | C31 | H18 | H19 | 118.7° | 120.0° |
| C31 | C32 | H20 | H21 | 120.0° | 120.0° |
| C31 | C32 | H20 | H22 | 120.0° | 120.0° |
| C31 | C32 | H21 | H22 | 120.0° | 120.0° |
| F34 | C33 | C22 | H5 | 49.5° | 55.0° |
| F34 | C33 | C22 | H6 | 172.0° | 175.0° |
| F34 | C33 | H23 | H24 | 118.4° | 120.0° |
| H2 | C18 | C19 | H3 | 2.8° | 0.0° |
| H3 | C19 | C20 | H4 | 0.0° | 0.1° |
| H5 | C22 | C33 | H23 | 71.0° | 65.0° |
| H5 | C22 | C33 | H24 | 170.0° | 175.1° |
| H6 | C22 | C33 | H23 | 51.5° | 55.0° |
| H6 | C22 | C33 | H24 | 67.5° | 65.0° |
| H7 | C26 | H8 | H9 | 120.0° | 120.0° |
| H11 | C7 | C8 | H12 | 3.0° | 0.2° |
| H15 | C30 | H16 | H17 | 120.0° | 120.0° |
| H18 | C31 | C32 | H20 | 59.5° | 179.9° |
| H18 | C31 | C32 | H21 | 179.6° | 60.0° |
| H18 | C31 | C32 | H22 | 60.4° | 60.0° |
| H19 | C31 | C32 | H20 | 59.6° | 60.0° |
| H19 | C31 | C32 | H21 | 60.5° | 180.0° |
| H19 | C31 | C32 | H22 | 179.6° | 60.0° |
| H20 | C32 | H21 | H22 | 120.0° | 120.0° |
