I4M
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C09 | N04 | doub | 1.32Å | 1.35Å | Aromatic |
| C09 | C23 | sing | 1.38Å | 1.39Å | Aromatic |
| O03 | C23 | sing | 1.35Å | 1.35Å | |
| O03 | C24 | sing | 1.36Å | 1.33Å | |
| C12 | C24 | doub | 1.39Å | 1.41Å | Aromatic |
| C12 | C11 | sing | 1.38Å | 1.41Å | Aromatic |
| N04 | C08 | sing | 1.32Å | 1.34Å | Aromatic |
| C23 | C25 | doub | 1.40Å | 1.38Å | Aromatic |
| C24 | C26 | sing | 1.39Å | 1.39Å | Aromatic |
| C11 | C22 | doub | 1.39Å | 1.41Å | Aromatic |
| C08 | C10 | doub | 1.38Å | 1.39Å | Aromatic |
| C25 | C10 | sing | 1.39Å | 1.42Å | Aromatic |
| C25 | N05 | sing | 1.40Å | 1.39Å | |
| C26 | N05 | sing | 1.40Å | 1.43Å | |
| C26 | C13 | doub | 1.39Å | 1.39Å | Aromatic |
| C22 | C13 | sing | 1.39Å | 1.41Å | Aromatic |
| C22 | O02 | sing | 1.36Å | 1.36Å | |
| N05 | C17 | sing | 1.47Å | 1.48Å | |
| O02 | C16 | sing | 1.43Å | 1.41Å | |
| C16 | C14 | sing | 1.53Å | 1.54Å | |
| C17 | C20 | sing | 1.53Å | 1.52Å | |
| C20 | C21 | sing | 1.53Å | 1.52Å | |
| C14 | O01 | sing | 1.43Å | 1.41Å | |
| O01 | C15 | sing | 1.43Å | 1.41Å | |
| C21 | C19 | sing | 1.53Å | 1.57Å | |
| C19 | N06 | sing | 1.47Å | 1.47Å | |
| C15 | C18 | sing | 1.53Å | 1.51Å | |
| C18 | N06 | sing | 1.47Å | 1.48Å | |
| N06 | C07 | sing | 1.47Å | 1.47Å | |
| C10 | H1 | sing | 1.08Å | 1.08Å | |
| C13 | H2 | sing | 1.08Å | 1.08Å | |
| C15 | H3 | sing | 1.09Å | 1.10Å | |
| C15 | H4 | sing | 1.09Å | 1.10Å | |
| C17 | H5 | sing | 1.09Å | 1.10Å | |
| C17 | H6 | sing | 1.09Å | 1.10Å | |
| C20 | H7 | sing | 1.09Å | 1.10Å | |
| C20 | H8 | sing | 1.09Å | 1.10Å | |
| C21 | H9 | sing | 1.09Å | 1.10Å | |
| C21 | H10 | sing | 1.09Å | 1.10Å | |
| C07 | H11 | sing | 1.09Å | 1.10Å | |
| C07 | H12 | sing | 1.09Å | 1.10Å | |
| C07 | H13 | sing | 1.09Å | 1.10Å | |
| C08 | H14 | sing | 1.08Å | 1.08Å | |
| C09 | H15 | sing | 1.08Å | 1.08Å | |
| C11 | H16 | sing | 1.08Å | 1.08Å | |
| C12 | H17 | sing | 1.08Å | 1.08Å | |
| C14 | H18 | sing | 1.09Å | 1.10Å | |
| C14 | H19 | sing | 1.09Å | 1.10Å | |
| C16 | H20 | sing | 1.09Å | 1.10Å | |
| C16 | H21 | sing | 1.09Å | 1.10Å | |
| C18 | H22 | sing | 1.09Å | 1.10Å | |
| C18 | H23 | sing | 1.09Å | 1.10Å | |
| C19 | H24 | sing | 1.09Å | 1.10Å | |
| C19 | H25 | sing | 1.09Å | 1.10Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| N04 | C09 | C23 | 122.8° | 120.6° |
| C09 | N04 | C08 | 120.0° | 122.2° |
| N04 | C09 | H15 | 118.6° | 119.7° |
| C09 | C23 | O03 | 120.0° | 120.5° |
| C09 | C23 | C25 | 115.1° | 118.7° |
| C23 | C09 | H15 | 118.6° | 119.7° |
| C23 | O03 | C24 | 117.4° | 120.3° |
| O03 | C23 | C25 | 124.8° | 120.8° |
| O03 | C24 | C12 | 120.6° | 119.4° |
| O03 | C24 | C26 | 123.8° | 121.0° |
| C24 | C12 | C11 | 121.9° | 120.2° |
| C12 | C24 | C26 | 115.6° | 119.6° |
| C24 | C12 | H17 | 119.0° | 119.9° |
| C12 | C11 | C22 | 119.7° | 120.2° |
| C12 | C11 | H16 | 120.1° | 119.9° |
| C11 | C12 | H17 | 119.1° | 119.9° |
| N04 | C08 | C10 | 123.5° | 120.8° |
| N04 | C08 | H14 | 118.2° | 119.6° |
| C23 | C25 | C10 | 124.8° | 118.9° |
| C23 | C25 | N05 | 116.2° | 119.8° |
| C24 | C26 | N05 | 116.5° | 119.6° |
| C24 | C26 | C13 | 125.1° | 120.2° |
| C11 | C22 | C13 | 119.5° | 120.0° |
| C11 | C22 | O02 | 119.8° | 119.8° |
| C22 | C11 | H16 | 120.1° | 119.9° |
| C08 | C10 | C25 | 113.8° | 118.8° |
| C08 | C10 | H1 | 123.1° | 120.6° |
| C10 | C08 | H14 | 118.2° | 119.6° |
| C10 | C25 | N05 | 119.0° | 121.3° |
| C25 | C10 | H1 | 123.1° | 120.6° |
| C25 | N05 | C26 | 120.6° | 118.3° |
| C25 | N05 | C17 | 115.8° | 120.8° |
| N05 | C26 | C13 | 118.3° | 120.1° |
| C26 | N05 | C17 | 115.3° | 120.9° |
| C26 | C13 | C22 | 118.1° | 119.8° |
| C26 | C13 | H2 | 120.9° | 120.1° |
| C13 | C22 | O02 | 120.7° | 120.2° |
| C22 | C13 | H2 | 120.9° | 120.1° |
| C22 | O02 | C16 | 112.8° | 117.0° |
| N05 | C17 | C20 | 115.5° | 109.5° |
| N05 | C17 | H5 | 108.0° | 109.5° |
| N05 | C17 | H6 | 108.0° | 109.5° |
| O02 | C16 | C14 | 118.2° | 109.2° |
| O02 | C16 | H20 | 107.2° | 109.5° |
| O02 | C16 | H21 | 107.3° | 109.5° |
| C16 | C14 | O01 | 104.4° | 109.6° |
| C16 | C14 | H18 | 110.7° | 109.4° |
| C16 | C14 | H19 | 110.8° | 109.4° |
| C14 | C16 | H20 | 107.2° | 109.5° |
| C14 | C16 | H21 | 107.2° | 109.5° |
| C17 | C20 | C21 | 109.5° | 109.5° |
| C20 | C17 | H5 | 108.0° | 109.5° |
| C20 | C17 | H6 | 107.9° | 109.4° |
| C17 | C20 | H7 | 109.5° | 109.4° |
| C17 | C20 | H8 | 109.5° | 109.5° |
| C20 | C21 | C19 | 114.4° | 109.4° |
| C21 | C20 | H7 | 109.5° | 109.4° |
| C21 | C20 | H8 | 109.5° | 109.5° |
| C20 | C21 | H9 | 108.3° | 109.5° |
| C20 | C21 | H10 | 108.2° | 109.5° |
| C14 | O01 | C15 | 113.5° | 113.8° |
| O01 | C14 | H18 | 110.7° | 109.4° |
| O01 | C14 | H19 | 110.7° | 109.5° |
| O01 | C15 | C18 | 112.5° | 109.5° |
| O01 | C15 | H3 | 108.7° | 109.5° |
| O01 | C15 | H4 | 108.7° | 109.4° |
| C21 | C19 | N06 | 115.3° | 109.5° |
| C19 | C21 | H9 | 108.2° | 109.5° |
| C19 | C21 | H10 | 108.2° | 109.5° |
| C21 | C19 | H24 | 108.0° | 109.5° |
| C21 | C19 | H25 | 108.0° | 109.5° |
| C19 | N06 | C18 | 113.6° | 111.0° |
| C19 | N06 | C07 | 110.9° | 111.0° |
| N06 | C19 | H24 | 108.0° | 109.5° |
| N06 | C19 | H25 | 108.0° | 109.4° |
| C15 | C18 | N06 | 112.6° | 109.5° |
| C18 | C15 | H3 | 108.7° | 109.5° |
| C18 | C15 | H4 | 108.7° | 109.5° |
| C15 | C18 | H22 | 108.7° | 109.5° |
| C15 | C18 | H23 | 108.7° | 109.4° |
| C18 | N06 | C07 | 113.6° | 111.0° |
| N06 | C18 | H22 | 108.7° | 109.4° |
| N06 | C18 | H23 | 108.7° | 109.5° |
| N06 | C07 | H11 | 109.5° | 109.5° |
| N06 | C07 | H12 | 109.4° | 109.5° |
| N06 | C07 | H13 | 109.5° | 109.5° |
| H3 | C15 | H4 | 109.5° | 109.5° |
| H5 | C17 | H6 | 109.4° | 109.5° |
| H7 | C20 | H8 | 109.4° | 109.5° |
| H9 | C21 | H10 | 109.5° | 109.5° |
| H11 | C07 | H12 | 109.5° | 109.5° |
| H11 | C07 | H13 | 109.5° | 109.5° |
| H12 | C07 | H13 | 109.5° | 109.4° |
| H18 | C14 | H19 | 109.5° | 109.5° |
| H20 | C16 | H21 | 109.5° | 109.5° |
| H22 | C18 | H23 | 109.5° | 109.5° |
| H24 | C19 | H25 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| N04 | C09 | C23 | H15 | 180.0° | 179.7° |
| N04 | C09 | C23 | O03 | 179.4° | 179.9° |
| N04 | C09 | C23 | C25 | 0.0° | 0.3° |
| C09 | N04 | C08 | C10 | 0.3° | 0.1° |
| C09 | N04 | C08 | H14 | 179.7° | 180.0° |
| C09 | C23 | O03 | C25 | 179.4° | 179.9° |
| C09 | C23 | O03 | C24 | 173.4° | 177.1° |
| C23 | C09 | N04 | C08 | 0.0° | 0.2° |
| C09 | C23 | C25 | C10 | 0.3° | 0.1° |
| C09 | C23 | C25 | N05 | 179.6° | 179.6° |
| C23 | O03 | C24 | C12 | 173.6° | 177.0° |
| C23 | O03 | C24 | C26 | 6.4° | 2.5° |
| O03 | C23 | C25 | C10 | 179.2° | 179.9° |
| O03 | C23 | C25 | N05 | 0.2° | 0.3° |
| O03 | C23 | C09 | H15 | 0.5° | 0.1° |
| O03 | C24 | C12 | C26 | 180.0° | 179.5° |
| O03 | C24 | C12 | C11 | 178.8° | 179.2° |
| C24 | O03 | C23 | C25 | 6.0° | 2.8° |
| O03 | C24 | C26 | N05 | 0.8° | 0.3° |
| O03 | C24 | C26 | C13 | 179.5° | 179.3° |
| O03 | C24 | C12 | H17 | 1.2° | 0.8° |
| C24 | C12 | C11 | H17 | 180.0° | 180.0° |
| C24 | C12 | C11 | C22 | 1.2° | 0.1° |
| C12 | C24 | C26 | N05 | 179.2° | 179.8° |
| C12 | C24 | C26 | C13 | 0.5° | 0.2° |
| C24 | C12 | C11 | H16 | 178.8° | 180.0° |
| C11 | C12 | C24 | C26 | 1.2° | 0.3° |
| C12 | C11 | C22 | H16 | 180.0° | 179.9° |
| C12 | C11 | C22 | C13 | 0.4° | 0.4° |
| C12 | C11 | C22 | O02 | 178.6° | 179.7° |
| N04 | C08 | C10 | H14 | 180.0° | 179.9° |
| N04 | C08 | C10 | C25 | 0.5° | 0.3° |
| N04 | C08 | C10 | H1 | 179.5° | 180.0° |
| C08 | N04 | C09 | H15 | 180.0° | 179.9° |
| C23 | C25 | C10 | C08 | 0.5° | 0.2° |
| C23 | C25 | C10 | N05 | 179.3° | 179.7° |
| C23 | C25 | N05 | C26 | 6.1° | 2.5° |
| C23 | C25 | N05 | C17 | 152.9° | 177.3° |
| C23 | C25 | C10 | H1 | 179.5° | 179.9° |
| C25 | C23 | C09 | H15 | 180.0° | 180.0° |
| C24 | C26 | N05 | C25 | 5.7° | 2.8° |
| C24 | C26 | N05 | C13 | 179.7° | 179.6° |
| C24 | C26 | C13 | C22 | 0.2° | 0.1° |
| C24 | C26 | N05 | C17 | 152.6° | 177.0° |
| C24 | C26 | C13 | H2 | 179.8° | 179.9° |
| C26 | C24 | C12 | H17 | 178.8° | 179.7° |
| C11 | C22 | C13 | C26 | 0.2° | 0.4° |
| C11 | C22 | C13 | O02 | 179.0° | 179.9° |
| C11 | C22 | O02 | C16 | 116.7° | 127.5° |
| C11 | C22 | C13 | H2 | 179.8° | 179.6° |
| C22 | C11 | C12 | H17 | 178.8° | 180.0° |
| C08 | C10 | C25 | H1 | 180.0° | 179.7° |
| C08 | C10 | C25 | N05 | 179.8° | 179.9° |
| C10 | C25 | N05 | C26 | 173.3° | 177.2° |
| C10 | C25 | N05 | C17 | 26.5° | 3.1° |
| C25 | C10 | C08 | H14 | 179.5° | 179.8° |
| C25 | N05 | C26 | C17 | 146.9° | 179.8° |
| C25 | N05 | C26 | C13 | 174.0° | 176.8° |
| C25 | N05 | C17 | C20 | 105.7° | 84.5° |
| N05 | C25 | C10 | H1 | 0.2° | 0.5° |
| C25 | N05 | C17 | H5 | 133.4° | 35.4° |
| C25 | N05 | C17 | H6 | 15.2° | 155.5° |
| N05 | C26 | C13 | C22 | 179.9° | 179.5° |
| C26 | N05 | C17 | C20 | 105.8° | 95.7° |
| N05 | C26 | C13 | H2 | 0.2° | 0.5° |
| C26 | N05 | C17 | H5 | 15.1° | 144.3° |
| C26 | N05 | C17 | H6 | 133.4° | 24.3° |
| C26 | C13 | C22 | H2 | 180.0° | 180.0° |
| C26 | C13 | C22 | O02 | 179.2° | 179.7° |
| C13 | C26 | N05 | C17 | 27.1° | 3.4° |
| C13 | C22 | O02 | C16 | 62.3° | 52.6° |
| C13 | C22 | C11 | H16 | 179.5° | 179.7° |
| C22 | O02 | C16 | C14 | 106.0° | 93.9° |
| O02 | C22 | C13 | H2 | 0.8° | 0.3° |
| O02 | C22 | C11 | H16 | 1.5° | 0.2° |
| C22 | O02 | C16 | H20 | 132.8° | 146.2° |
| C22 | O02 | C16 | H21 | 15.3° | 26.0° |
| N05 | C17 | C20 | H5 | 120.9° | 120.0° |
| N05 | C17 | C20 | H6 | 120.9° | 120.0° |
| N05 | C17 | C20 | C21 | 137.1° | 172.0° |
| N05 | C17 | H5 | H6 | 117.3° | 120.0° |
| N05 | C17 | C20 | H7 | 102.9° | 52.0° |
| N05 | C17 | C20 | H8 | 17.1° | 68.0° |
| O02 | C16 | C14 | H20 | 121.3° | 119.9° |
| O02 | C16 | C14 | H21 | 121.3° | 120.0° |
| O02 | C16 | C14 | O01 | 134.5° | 176.5° |
| O02 | C16 | C14 | H18 | 15.3° | 56.5° |
| O02 | C16 | C14 | H19 | 106.4° | 63.5° |
| O02 | C16 | H20 | H21 | 116.0° | 120.1° |
| C16 | C14 | O01 | H18 | 119.2° | 120.0° |
| C16 | C14 | O01 | H19 | 119.2° | 120.0° |
| C16 | C14 | O01 | C15 | 164.8° | 164.7° |
| C16 | C14 | H18 | H19 | 122.4° | 119.9° |
| C14 | C16 | H20 | H21 | 116.0° | 120.1° |
| C17 | C20 | C21 | H7 | 120.0° | 119.9° |
| C17 | C20 | C21 | H8 | 120.0° | 120.0° |
| C17 | C20 | C21 | C19 | 50.6° | 130.6° |
| C20 | C17 | H5 | H6 | 117.2° | 120.0° |
| C17 | C20 | H7 | H8 | 120.0° | 120.0° |
| C17 | C20 | C21 | H9 | 171.4° | 10.6° |
| C17 | C20 | C21 | H10 | 70.1° | 109.4° |
| C20 | C21 | C19 | H9 | 120.7° | 120.0° |
| C20 | C21 | C19 | H10 | 120.7° | 120.0° |
| C20 | C21 | C19 | N06 | 178.2° | 100.9° |
| C21 | C20 | C17 | H5 | 16.2° | 52.0° |
| C21 | C20 | C17 | H6 | 102.0° | 68.0° |
| C21 | C20 | H7 | H8 | 120.0° | 120.1° |
| C20 | C21 | H9 | H10 | 117.8° | 120.0° |
| C20 | C21 | C19 | H24 | 61.0° | 139.1° |
| C20 | C21 | C19 | H25 | 57.4° | 19.0° |
| C14 | O01 | C15 | C18 | 77.5° | 106.9° |
| C14 | O01 | C15 | H3 | 42.9° | 13.1° |
| C14 | O01 | C15 | H4 | 162.0° | 133.1° |
| O01 | C14 | H18 | H19 | 122.3° | 120.0° |
| O01 | C14 | C16 | H20 | 104.3° | 56.6° |
| O01 | C14 | C16 | H21 | 13.2° | 63.5° |
| O01 | C15 | C18 | H3 | 120.5° | 120.0° |
| O01 | C15 | C18 | H4 | 120.5° | 120.0° |
| O01 | C15 | C18 | N06 | 92.4° | 117.2° |
| O01 | C15 | H3 | H4 | 118.6° | 120.0° |
| C15 | O01 | C14 | H18 | 76.0° | 75.3° |
| C15 | O01 | C14 | H19 | 45.6° | 44.7° |
| O01 | C15 | C18 | H22 | 28.0° | 2.8° |
| O01 | C15 | C18 | H23 | 147.1° | 122.8° |
| C21 | C19 | N06 | H24 | 120.8° | 120.0° |
| C21 | C19 | N06 | H25 | 120.8° | 120.0° |
| C21 | C19 | N06 | C18 | 44.2° | 145.9° |
| C21 | C19 | N06 | C07 | 85.3° | 90.2° |
| C19 | C21 | C20 | H7 | 69.4° | 109.5° |
| C19 | C21 | C20 | H8 | 170.7° | 10.5° |
| C19 | C21 | H9 | H10 | 117.8° | 120.0° |
| C21 | C19 | H24 | H25 | 117.3° | 120.0° |
| C19 | N06 | C18 | C15 | 90.8° | 149.3° |
| C19 | N06 | C18 | C07 | 128.1° | 123.9° |
| N06 | C19 | C21 | H9 | 57.4° | 19.0° |
| N06 | C19 | C21 | H10 | 61.1° | 139.1° |
| C19 | N06 | C07 | H11 | 180.0° | 180.0° |
| C19 | N06 | C07 | H12 | 60.0° | 60.0° |
| C19 | N06 | C07 | H13 | 60.0° | 59.9° |
| C19 | N06 | C18 | H22 | 29.7° | 29.3° |
| C19 | N06 | C18 | H23 | 148.8° | 90.7° |
| N06 | C19 | H24 | H25 | 117.3° | 120.0° |
| C15 | C18 | N06 | H22 | 120.4° | 120.0° |
| C15 | C18 | N06 | H23 | 120.4° | 120.0° |
| C15 | C18 | N06 | C07 | 141.1° | 86.8° |
| C18 | C15 | H3 | H4 | 118.6° | 120.0° |
| C15 | C18 | H22 | H23 | 118.5° | 120.0° |
| N06 | C18 | C15 | H3 | 147.1° | 2.8° |
| N06 | C18 | C15 | H4 | 28.0° | 122.8° |
| C18 | N06 | C07 | H11 | 50.5° | 56.1° |
| C18 | N06 | C07 | H12 | 170.5° | 176.1° |
| C18 | N06 | C07 | H13 | 69.5° | 63.9° |
| N06 | C18 | H22 | H23 | 118.6° | 120.0° |
| C18 | N06 | C19 | H24 | 76.6° | 94.1° |
| C18 | N06 | C19 | H25 | 165.0° | 25.9° |
| N06 | C07 | H11 | H12 | 120.0° | 120.0° |
| N06 | C07 | H11 | H13 | 120.0° | 120.0° |
| N06 | C07 | H12 | H13 | 120.0° | 120.0° |
| C07 | N06 | C18 | H22 | 98.4° | 153.2° |
| C07 | N06 | C18 | H23 | 20.7° | 33.2° |
| C07 | N06 | C19 | H24 | 153.9° | 29.8° |
| C07 | N06 | C19 | H25 | 35.6° | 149.8° |
| H1 | C10 | C08 | H14 | 0.5° | 0.1° |
| H3 | C15 | C18 | H22 | 92.4° | 122.8° |
| H3 | C15 | C18 | H23 | 26.6° | 117.2° |
| H4 | C15 | C18 | H22 | 148.5° | 117.2° |
| H4 | C15 | C18 | H23 | 92.4° | 2.8° |
| H5 | C17 | C20 | H7 | 136.2° | 67.9° |
| H5 | C17 | C20 | H8 | 103.8° | 172.1° |
| H6 | C17 | C20 | H7 | 18.0° | 172.1° |
| H6 | C17 | C20 | H8 | 138.0° | 52.0° |
| H7 | C20 | C21 | H9 | 51.3° | 130.5° |
| H7 | C20 | C21 | H10 | 169.9° | 10.5° |
| H8 | C20 | C21 | H9 | 68.6° | 109.4° |
| H8 | C20 | C21 | H10 | 50.0° | 130.5° |
| H9 | C21 | C19 | H24 | 178.3° | 101.0° |
| H9 | C21 | C19 | H25 | 63.4° | 139.0° |
| H10 | C21 | C19 | H24 | 59.7° | 19.1° |
| H10 | C21 | C19 | H25 | 178.1° | 101.0° |
| H11 | C07 | H12 | H13 | 120.0° | 120.0° |
| H16 | C11 | C12 | H17 | 1.2° | 0.1° |
| H18 | C14 | C16 | H20 | 136.5° | 63.4° |
| H18 | C14 | C16 | H21 | 106.0° | 176.5° |
| H19 | C14 | C16 | H20 | 14.9° | 176.7° |
| H19 | C14 | C16 | H21 | 132.4° | 56.5° |
