IFE
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| N01 | C02 | sing | 1.33Å | 1.35Å | Aromatic |
| C02 | N03 | doub | 1.31Å | 1.36Å | Aromatic |
| N03 | N04 | sing | 1.41Å | 1.38Å | Aromatic |
| N01 | C05 | doub | 1.32Å | 1.36Å | Aromatic |
| N04 | C05 | sing | 1.36Å | 1.34Å | Aromatic |
| C05 | C06 | sing | 1.47Å | 1.48Å | |
| C06 | C07 | doub | 1.34Å | 1.35Å | |
| N04 | C08 | sing | 1.47Å | 1.45Å | |
| C02 | N09 | sing | 1.40Å | 1.43Å | |
| N09 | C10 | sing | 1.47Å | 1.43Å | |
| C10 | C11 | sing | 1.54Å | 1.50Å | |
| C11 | C12 | sing | 1.55Å | 1.49Å | |
| N09 | C13 | sing | 1.48Å | 1.43Å | |
| C12 | C13 | sing | 1.55Å | 1.49Å | |
| C07 | C14 | sing | 1.47Å | 1.48Å | |
| C14 | N15 | doub | 1.32Å | 1.37Å | Aromatic |
| C14 | N16 | sing | 1.34Å | 1.37Å | Aromatic |
| N16 | C17 | doub | 1.33Å | 1.36Å | Aromatic |
| N15 | N18 | sing | 1.40Å | 1.40Å | Aromatic |
| C17 | N18 | sing | 1.37Å | 1.38Å | Aromatic |
| N18 | C19 | sing | 1.36Å | 1.48Å | Aromatic |
| C19 | C20 | doub | 1.35Å | 1.47Å | Aromatic |
| C20 | C21 | sing | 1.40Å | 1.44Å | Aromatic |
| C17 | C22 | sing | 1.41Å | 1.53Å | Aromatic |
| C21 | C22 | doub | 1.36Å | 1.44Å | Aromatic |
| C20 | CL23 | sing | 1.74Å | 1.71Å | |
| C06 | H24 | sing | 1.08Å | 1.08Å | |
| C07 | H25 | sing | 1.08Å | 1.08Å | |
| C10 | H29 | sing | 1.09Å | 1.10Å | |
| C10 | H30 | sing | 1.09Å | 1.10Å | |
| C11 | H32 | sing | 1.09Å | 1.10Å | |
| C11 | H31 | sing | 1.09Å | 1.10Å | |
| C13 | H35 | sing | 1.09Å | 1.10Å | |
| C13 | H36 | sing | 1.09Å | 1.10Å | |
| C19 | H37 | sing | 1.08Å | 1.08Å | |
| C21 | H38 | sing | 1.08Å | 1.08Å | |
| C22 | H39 | sing | 1.08Å | 1.08Å | |
| C08 | H28 | sing | 1.09Å | 1.10Å | |
| C08 | H27 | sing | 1.09Å | 1.10Å | |
| C08 | H26 | sing | 1.09Å | 1.10Å | |
| C12 | H34 | sing | 1.09Å | 1.10Å | |
| C12 | H33 | sing | 1.09Å | 1.10Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| N01 | C02 | N03 | 108.6° | 109.3° |
| C02 | N01 | C05 | 108.0° | 109.7° |
| N01 | C02 | N09 | 124.5° | 125.4° |
| C02 | N03 | N04 | 106.8° | 107.0° |
| N03 | C02 | N09 | 126.8° | 125.3° |
| N03 | N04 | C05 | 108.1° | 106.3° |
| N03 | N04 | C08 | 126.5° | 126.9° |
| N01 | C05 | N04 | 108.5° | 107.7° |
| N01 | C05 | C06 | 124.1° | 126.1° |
| N04 | C05 | C06 | 127.4° | 126.1° |
| C05 | N04 | C08 | 125.4° | 126.9° |
| C05 | C06 | C07 | 115.8° | 120.0° |
| C05 | C06 | H24 | 122.1° | 120.0° |
| C06 | C07 | C14 | 117.8° | 120.0° |
| C07 | C06 | H24 | 122.1° | 120.0° |
| C06 | C07 | H25 | 121.1° | 120.0° |
| N04 | C08 | H28 | 109.5° | 109.5° |
| N04 | C08 | H27 | 109.4° | 109.5° |
| N04 | C08 | H26 | 109.5° | 109.5° |
| C02 | N09 | C10 | 120.9° | 111.0° |
| C02 | N09 | C13 | 124.7° | 111.0° |
| N09 | C10 | C11 | 104.9° | 107.3° |
| C10 | N09 | C13 | 107.9° | 108.5° |
| N09 | C10 | H29 | 110.6° | 109.9° |
| N09 | C10 | H30 | 110.6° | 109.9° |
| C10 | C11 | C12 | 105.5° | 103.0° |
| C11 | C10 | H29 | 110.6° | 109.9° |
| C11 | C10 | H30 | 110.6° | 109.9° |
| C10 | C11 | H32 | 110.5° | 110.7° |
| C10 | C11 | H31 | 110.4° | 110.7° |
| C11 | C12 | C13 | 106.5° | 101.6° |
| C12 | C11 | H32 | 110.5° | 110.7° |
| C12 | C11 | H31 | 110.5° | 110.7° |
| C11 | C12 | H34 | 110.2° | 111.0° |
| C11 | C12 | H33 | 110.2° | 110.9° |
| N09 | C13 | C12 | 105.5° | 104.8° |
| N09 | C13 | H35 | 110.4° | 110.4° |
| N09 | C13 | H36 | 110.4° | 110.4° |
| C12 | C13 | H35 | 110.4° | 110.4° |
| C12 | C13 | H36 | 110.4° | 110.4° |
| C13 | C12 | H34 | 110.2° | 111.0° |
| C13 | C12 | H33 | 110.2° | 111.0° |
| C07 | C14 | N15 | 128.9° | 125.4° |
| C07 | C14 | N16 | 123.1° | 125.4° |
| C14 | C07 | H25 | 121.1° | 120.0° |
| N15 | C14 | N16 | 108.0° | 109.2° |
| C14 | N15 | N18 | 106.5° | 107.0° |
| C14 | N16 | C17 | 110.3° | 109.7° |
| N16 | C17 | N18 | 106.1° | 107.7° |
| N16 | C17 | C22 | 131.3° | 132.6° |
| N15 | N18 | C17 | 109.1° | 106.4° |
| N15 | N18 | C19 | 132.1° | 132.9° |
| C17 | N18 | C19 | 118.8° | 120.7° |
| N18 | C17 | C22 | 122.6° | 119.7° |
| N18 | C19 | C20 | 118.8° | 120.5° |
| N18 | C19 | H37 | 120.6° | 119.7° |
| C19 | C20 | C21 | 123.1° | 120.2° |
| C19 | C20 | CL23 | 116.8° | 119.9° |
| C20 | C19 | H37 | 120.6° | 119.7° |
| C20 | C21 | C22 | 117.7° | 119.6° |
| C21 | C20 | CL23 | 120.0° | 119.9° |
| C20 | C21 | H38 | 121.1° | 120.2° |
| C17 | C22 | C21 | 119.0° | 119.3° |
| C17 | C22 | H39 | 120.5° | 120.4° |
| C22 | C21 | H38 | 121.2° | 120.3° |
| C21 | C22 | H39 | 120.5° | 120.3° |
| H29 | C10 | H30 | 109.5° | 110.0° |
| H32 | C11 | H31 | 109.5° | 110.8° |
| H35 | C13 | H36 | 109.5° | 110.3° |
| H28 | C08 | H27 | 109.5° | 109.5° |
| H28 | C08 | H26 | 109.4° | 109.5° |
| H27 | C08 | H26 | 109.5° | 109.4° |
| H34 | C12 | H33 | 109.5° | 110.9° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| N01 | C02 | N03 | N09 | 178.8° | 179.7° |
| N01 | C02 | N03 | N04 | 0.2° | 0.3° |
| C02 | N01 | C05 | N04 | 1.4° | 0.2° |
| C02 | N01 | C05 | C06 | 177.4° | 180.0° |
| N01 | C02 | N09 | C10 | 166.6° | 0.3° |
| N01 | C02 | N09 | C13 | 18.4° | 121.1° |
| N03 | C02 | N01 | C05 | 1.0° | 0.0° |
| C02 | N03 | N04 | C05 | 0.7° | 0.4° |
| C02 | N03 | N04 | C08 | 179.7° | 180.0° |
| N03 | C02 | N09 | C10 | 12.1° | 180.0° |
| N03 | C02 | N09 | C13 | 160.2° | 59.2° |
| N03 | N04 | C05 | N01 | 1.3° | 0.4° |
| N03 | N04 | C05 | C08 | 179.1° | 179.6° |
| N03 | N04 | C05 | C06 | 177.4° | 179.9° |
| N04 | N03 | C02 | N09 | 179.0° | 180.0° |
| N03 | N04 | C08 | H28 | 0.0° | 90.0° |
| N03 | N04 | C08 | H27 | 120.0° | 150.0° |
| N03 | N04 | C08 | H26 | 120.0° | 30.0° |
| N01 | C05 | N04 | C06 | 178.7° | 179.8° |
| N01 | C05 | C06 | C07 | 7.5° | 0.0° |
| N01 | C05 | N04 | C08 | 179.6° | 180.0° |
| C05 | N01 | C02 | N09 | 179.9° | 179.7° |
| N01 | C05 | C06 | H24 | 172.5° | 180.0° |
| N04 | C05 | C06 | C07 | 171.1° | 179.7° |
| N04 | C05 | C06 | H24 | 8.9° | 0.3° |
| C05 | N04 | C08 | H28 | 178.9° | 90.5° |
| C05 | N04 | C08 | H27 | 58.9° | 29.6° |
| C05 | N04 | C08 | H26 | 61.1° | 149.5° |
| C05 | C06 | C07 | H24 | 180.0° | 180.0° |
| C06 | C05 | N04 | C08 | 1.6° | 0.2° |
| C05 | C06 | C07 | C14 | 170.5° | 180.0° |
| C05 | C06 | C07 | H25 | 9.5° | 0.0° |
| C06 | C07 | C14 | H25 | 180.0° | 180.0° |
| C06 | C07 | C14 | N15 | 133.1° | 180.0° |
| C06 | C07 | C14 | N16 | 45.8° | 0.5° |
| N04 | C08 | H28 | H27 | 120.0° | 120.0° |
| N04 | C08 | H28 | H26 | 120.0° | 120.0° |
| N04 | C08 | H27 | H26 | 120.0° | 120.0° |
| C02 | N09 | C10 | C13 | 152.9° | 122.2° |
| C02 | N09 | C10 | C11 | 175.3° | 123.2° |
| C02 | N09 | C13 | C12 | 179.4° | 146.4° |
| C02 | N09 | C10 | H29 | 56.1° | 117.3° |
| C02 | N09 | C10 | H30 | 65.4° | 3.8° |
| C02 | N09 | C13 | H35 | 61.3° | 27.5° |
| C02 | N09 | C13 | H36 | 60.0° | 94.8° |
| N09 | C10 | C11 | H29 | 119.3° | 119.4° |
| N09 | C10 | C11 | H30 | 119.3° | 119.4° |
| N09 | C10 | C11 | C12 | 21.6° | 22.3° |
| C10 | N09 | C13 | C12 | 29.1° | 24.1° |
| N09 | C10 | H29 | H30 | 122.2° | 121.1° |
| N09 | C10 | C11 | H32 | 97.8° | 140.6° |
| N09 | C10 | C11 | H31 | 141.0° | 96.1° |
| C10 | N09 | C13 | H35 | 90.3° | 94.8° |
| C10 | N09 | C13 | H36 | 148.4° | 143.0° |
| C10 | C11 | C12 | H32 | 119.4° | 118.3° |
| C10 | C11 | C12 | H31 | 119.4° | 118.4° |
| C11 | C10 | N09 | C13 | 31.8° | 1.0° |
| C10 | C11 | C12 | C13 | 4.4° | 35.7° |
| C11 | C10 | H29 | H30 | 122.1° | 121.1° |
| C10 | C11 | H32 | H31 | 121.8° | 123.2° |
| C10 | C11 | C12 | H34 | 123.9° | 82.4° |
| C10 | C11 | C12 | H33 | 115.1° | 153.8° |
| C11 | C12 | C13 | N09 | 14.5° | 37.1° |
| C11 | C12 | C13 | H34 | 119.5° | 118.1° |
| C11 | C12 | C13 | H33 | 119.6° | 118.0° |
| C12 | C11 | C10 | H29 | 140.9° | 97.1° |
| C12 | C11 | C10 | H30 | 97.6° | 141.7° |
| C12 | C11 | H32 | H31 | 121.8° | 123.3° |
| C11 | C12 | C13 | H35 | 104.9° | 81.8° |
| C11 | C12 | C13 | H36 | 133.9° | 156.0° |
| C11 | C12 | H34 | H33 | 121.4° | 123.8° |
| N09 | C13 | C12 | H35 | 119.4° | 118.9° |
| N09 | C13 | C12 | H36 | 119.4° | 118.9° |
| C13 | N09 | C10 | H29 | 151.0° | 120.4° |
| C13 | N09 | C10 | H30 | 87.4° | 118.4° |
| N09 | C13 | H35 | H36 | 121.8° | 122.3° |
| N09 | C13 | C12 | H34 | 105.1° | 81.0° |
| N09 | C13 | C12 | H33 | 134.0° | 155.1° |
| C13 | C12 | C11 | H32 | 115.0° | 154.0° |
| C13 | C12 | C11 | H31 | 123.8° | 82.7° |
| C12 | C13 | H35 | H36 | 121.8° | 122.3° |
| C13 | C12 | H34 | H33 | 121.4° | 123.9° |
| C07 | C14 | N15 | N16 | 179.0° | 179.6° |
| C07 | C14 | N16 | C17 | 178.8° | 179.9° |
| C07 | C14 | N15 | N18 | 179.9° | 180.0° |
| C14 | C07 | C06 | H24 | 9.5° | 0.0° |
| N15 | C14 | N16 | C17 | 2.1° | 0.3° |
| C14 | N15 | N18 | C17 | 0.4° | 0.4° |
| C14 | N15 | N18 | C19 | 179.9° | 179.7° |
| N15 | C14 | C07 | H25 | 46.9° | 0.0° |
| N16 | C14 | N15 | N18 | 1.1° | 0.4° |
| C14 | N16 | C17 | N18 | 2.3° | 0.0° |
| C14 | N16 | C17 | C22 | 178.5° | 179.7° |
| N16 | C14 | C07 | H25 | 134.2° | 179.5° |
| N16 | C17 | N18 | N15 | 1.6° | 0.2° |
| N16 | C17 | N18 | C22 | 179.3° | 179.8° |
| N16 | C17 | N18 | C19 | 178.6° | 179.9° |
| N16 | C17 | C22 | C21 | 179.5° | 179.8° |
| N16 | C17 | C22 | H39 | 0.5° | 0.2° |
| N15 | N18 | C17 | C19 | 179.8° | 179.9° |
| N15 | N18 | C19 | C20 | 178.5° | 179.9° |
| N15 | N18 | C17 | C22 | 179.1° | 180.0° |
| N15 | N18 | C19 | H37 | 1.5° | 0.1° |
| C17 | N18 | C19 | C20 | 1.3° | 0.0° |
| N18 | C17 | C22 | C21 | 0.4° | 0.0° |
| C17 | N18 | C19 | H37 | 178.8° | 180.0° |
| N18 | C17 | C22 | H39 | 179.6° | 180.0° |
| N18 | C19 | C20 | H37 | 180.0° | 179.9° |
| N18 | C19 | C20 | C21 | 0.6° | 0.0° |
| C19 | N18 | C17 | C22 | 0.7° | 0.1° |
| N18 | C19 | C20 | CL23 | 179.1° | 180.0° |
| C19 | C20 | C21 | CL23 | 178.4° | 180.0° |
| C19 | C20 | C21 | C22 | 0.5° | 0.0° |
| C19 | C20 | C21 | H38 | 179.5° | 179.9° |
| C20 | C21 | C22 | C17 | 1.0° | 0.0° |
| C20 | C21 | C22 | H38 | 180.0° | 179.9° |
| C21 | C20 | C19 | H37 | 179.4° | 179.9° |
| C20 | C21 | C22 | H39 | 179.0° | 180.0° |
| C17 | C22 | C21 | H39 | 180.0° | 180.0° |
| C17 | C22 | C21 | H38 | 179.0° | 179.9° |
| C22 | C21 | C20 | CL23 | 177.9° | 180.0° |
| CL23 | C20 | C19 | H37 | 0.9° | 0.0° |
| CL23 | C20 | C21 | H38 | 2.1° | 0.1° |
| H24 | C06 | C07 | H25 | 170.5° | 180.0° |
| H29 | C10 | C11 | H32 | 21.5° | 21.2° |
| H29 | C10 | C11 | H31 | 99.8° | 144.5° |
| H30 | C10 | C11 | H32 | 143.0° | 100.0° |
| H30 | C10 | C11 | H31 | 21.7° | 23.3° |
| H32 | C11 | C12 | H34 | 4.6° | 35.9° |
| H32 | C11 | C12 | H33 | 125.5° | 87.9° |
| H31 | C11 | C12 | H34 | 116.7° | 159.2° |
| H31 | C11 | C12 | H33 | 4.2° | 35.4° |
| H35 | C13 | C12 | H34 | 135.6° | 160.1° |
| H35 | C13 | C12 | H33 | 14.7° | 36.3° |
| H36 | C13 | C12 | H34 | 14.3° | 37.9° |
| H36 | C13 | C12 | H33 | 106.6° | 86.0° |
| H38 | C21 | C22 | H39 | 1.0° | 0.1° |
| H28 | C08 | H27 | H26 | 120.0° | 120.0° |
