IKU
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| N01 | N02 | sing | 1.40Å | 1.35Å | Aromatic |
| N02 | C03 | doub | 1.31Å | 1.31Å | Aromatic |
| C03 | N04 | sing | 1.34Å | 1.34Å | Aromatic |
| N01 | C05 | sing | 1.34Å | 1.34Å | Aromatic |
| N04 | C05 | doub | 1.31Å | 1.37Å | Aromatic |
| C03 | N06 | sing | 1.40Å | 1.37Å | |
| N01 | C07 | sing | 1.46Å | 1.49Å | |
| C08 | N09 | sing | 1.32Å | 1.34Å | Aromatic |
| C08 | N10 | doub | 1.31Å | 1.34Å | Aromatic |
| N10 | N11 | sing | 1.40Å | 1.30Å | Aromatic |
| N09 | C12 | doub | 1.33Å | 1.34Å | Aromatic |
| N11 | C12 | sing | 1.37Å | 1.34Å | Aromatic |
| C12 | C13 | sing | 1.41Å | 1.45Å | Aromatic |
| C13 | N14 | doub | 1.31Å | 1.39Å | Aromatic |
| N14 | C15 | sing | 1.33Å | 1.34Å | Aromatic |
| N11 | C16 | sing | 1.36Å | 1.40Å | Aromatic |
| C15 | C16 | doub | 1.35Å | 1.42Å | Aromatic |
| C13 | C17 | sing | 1.51Å | 1.51Å | |
| C16 | C18 | sing | 1.51Å | 1.51Å | |
| C08 | C19 | sing | 1.51Å | 1.48Å | |
| C05 | C20 | sing | 1.51Å | 1.52Å | |
| C19 | C20 | sing | 1.53Å | 1.50Å | |
| N06 | C21 | sing | 1.47Å | 1.41Å | |
| C21 | C22 | sing | 1.54Å | 1.48Å | |
| C22 | C23 | sing | 1.55Å | 1.44Å | |
| N06 | C24 | sing | 1.48Å | 1.39Å | |
| C23 | C24 | sing | 1.55Å | 1.48Å | |
| C21 | C25 | sing | 1.53Å | 1.52Å | |
| C07 | H27 | sing | 1.09Å | 1.10Å | |
| C07 | H28 | sing | 1.09Å | 1.10Å | |
| C07 | H26 | sing | 1.09Å | 1.10Å | |
| C15 | H29 | sing | 1.08Å | 1.08Å | |
| C17 | H31 | sing | 1.09Å | 1.10Å | |
| C17 | H30 | sing | 1.09Å | 1.10Å | |
| C17 | H32 | sing | 1.09Å | 1.10Å | |
| C18 | H34 | sing | 1.09Å | 1.10Å | |
| C18 | H35 | sing | 1.09Å | 1.10Å | |
| C18 | H33 | sing | 1.09Å | 1.10Å | |
| C19 | H36 | sing | 1.09Å | 1.10Å | |
| C19 | H37 | sing | 1.09Å | 1.10Å | |
| C20 | H38 | sing | 1.09Å | 1.10Å | |
| C20 | H39 | sing | 1.09Å | 1.10Å | |
| C21 | H40 | sing | 1.09Å | 1.10Å | |
| C22 | H42 | sing | 1.09Å | 1.10Å | |
| C22 | H41 | sing | 1.09Å | 1.10Å | |
| C23 | H44 | sing | 1.09Å | 1.10Å | |
| C23 | H43 | sing | 1.09Å | 1.10Å | |
| C24 | H45 | sing | 1.09Å | 1.10Å | |
| C24 | H46 | sing | 1.09Å | 1.10Å | |
| C25 | H48 | sing | 1.09Å | 1.10Å | |
| C25 | H47 | sing | 1.09Å | 1.10Å | |
| C25 | H49 | sing | 1.09Å | 1.10Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| N01 | N02 | C03 | 107.1° | 106.8° |
| N02 | N01 | C05 | 107.1° | 106.5° |
| N02 | N01 | C07 | 126.9° | 126.8° |
| N02 | C03 | N04 | 112.0° | 108.8° |
| N02 | C03 | N06 | 118.8° | 125.6° |
| C03 | N04 | C05 | 104.0° | 109.8° |
| N04 | C03 | N06 | 129.1° | 125.6° |
| N01 | C05 | N04 | 109.6° | 108.2° |
| C05 | N01 | C07 | 126.0° | 126.7° |
| N01 | C05 | C20 | 123.4° | 125.9° |
| N04 | C05 | C20 | 127.0° | 125.9° |
| C03 | N06 | C21 | 131.7° | 111.0° |
| C03 | N06 | C24 | 113.7° | 111.0° |
| N01 | C07 | H27 | 109.5° | 109.5° |
| N01 | C07 | H28 | 109.5° | 109.5° |
| N01 | C07 | H26 | 109.5° | 109.5° |
| N09 | C08 | N10 | 108.4° | 109.6° |
| C08 | N09 | C12 | 105.3° | 109.8° |
| N09 | C08 | C19 | 127.3° | 125.2° |
| C08 | N10 | N11 | 109.5° | 107.0° |
| N10 | C08 | C19 | 124.1° | 125.2° |
| N10 | N11 | C12 | 106.4° | 106.2° |
| N10 | N11 | C16 | 129.2° | 134.4° |
| N09 | C12 | N11 | 110.2° | 107.3° |
| N09 | C12 | C13 | 131.8° | 133.8° |
| N11 | C12 | C13 | 118.1° | 118.8° |
| C12 | N11 | C16 | 123.7° | 119.3° |
| C12 | C13 | N14 | 119.0° | 119.6° |
| C12 | C13 | C17 | 119.8° | 120.2° |
| C13 | N14 | C15 | 120.2° | 121.3° |
| N14 | C13 | C17 | 121.0° | 120.2° |
| N14 | C15 | C16 | 122.6° | 121.1° |
| N14 | C15 | H29 | 118.7° | 119.4° |
| N11 | C16 | C15 | 115.8° | 119.7° |
| N11 | C16 | C18 | 122.3° | 120.1° |
| C15 | C16 | C18 | 121.4° | 120.2° |
| C16 | C15 | H29 | 118.7° | 119.5° |
| C13 | C17 | H31 | 109.5° | 109.5° |
| C13 | C17 | H30 | 109.5° | 109.4° |
| C13 | C17 | H32 | 109.5° | 109.5° |
| C16 | C18 | H34 | 109.5° | 109.5° |
| C16 | C18 | H35 | 109.5° | 109.5° |
| C16 | C18 | H33 | 109.5° | 109.5° |
| C08 | C19 | C20 | 109.1° | 109.5° |
| C08 | C19 | H36 | 109.6° | 109.4° |
| C08 | C19 | H37 | 109.5° | 109.5° |
| C05 | C20 | C19 | 107.7° | 109.4° |
| C05 | C20 | H38 | 109.9° | 109.5° |
| C05 | C20 | H39 | 109.9° | 109.5° |
| C20 | C19 | H36 | 109.6° | 109.5° |
| C20 | C19 | H37 | 109.5° | 109.6° |
| C19 | C20 | H38 | 109.9° | 109.4° |
| C19 | C20 | H39 | 109.9° | 109.5° |
| N06 | C21 | C22 | 100.8° | 107.3° |
| C21 | N06 | C24 | 113.7° | 108.6° |
| N06 | C21 | C25 | 112.6° | 109.9° |
| N06 | C21 | H40 | 110.7° | 110.0° |
| C21 | C22 | C23 | 103.7° | 103.0° |
| C22 | C21 | C25 | 113.8° | 109.9° |
| C22 | C21 | H40 | 109.7° | 109.9° |
| C21 | C22 | H42 | 110.9° | 110.7° |
| C21 | C22 | H41 | 110.9° | 110.7° |
| C22 | C23 | C24 | 104.0° | 101.7° |
| C23 | C22 | H42 | 110.9° | 110.7° |
| C23 | C22 | H41 | 110.9° | 110.7° |
| C22 | C23 | H44 | 110.8° | 111.0° |
| C22 | C23 | H43 | 110.8° | 111.0° |
| N06 | C24 | C23 | 103.2° | 104.8° |
| N06 | C24 | H45 | 111.0° | 110.4° |
| N06 | C24 | H46 | 111.0° | 110.5° |
| C24 | C23 | H44 | 110.8° | 111.0° |
| C24 | C23 | H43 | 110.8° | 111.0° |
| C23 | C24 | H45 | 111.0° | 110.4° |
| C23 | C24 | H46 | 111.0° | 110.3° |
| C25 | C21 | H40 | 109.0° | 109.9° |
| C21 | C25 | H48 | 109.5° | 109.5° |
| C21 | C25 | H47 | 109.5° | 109.5° |
| C21 | C25 | H49 | 109.5° | 109.5° |
| H27 | C07 | H28 | 109.5° | 109.5° |
| H27 | C07 | H26 | 109.5° | 109.4° |
| H28 | C07 | H26 | 109.5° | 109.4° |
| H31 | C17 | H30 | 109.5° | 109.5° |
| H31 | C17 | H32 | 109.5° | 109.5° |
| H30 | C17 | H32 | 109.5° | 109.4° |
| H34 | C18 | H35 | 109.5° | 109.4° |
| H34 | C18 | H33 | 109.4° | 109.4° |
| H35 | C18 | H33 | 109.5° | 109.5° |
| H36 | C19 | H37 | 109.5° | 109.4° |
| H38 | C20 | H39 | 109.5° | 109.5° |
| H42 | C22 | H41 | 109.5° | 110.8° |
| H44 | C23 | H43 | 109.5° | 110.9° |
| H45 | C24 | H46 | 109.4° | 110.3° |
| H48 | C25 | H47 | 109.4° | 109.5° |
| H48 | C25 | H49 | 109.5° | 109.5° |
| H47 | C25 | H49 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| N01 | N02 | C03 | N04 | 2.7° | 0.3° |
| N02 | N01 | C05 | C07 | 179.4° | 179.9° |
| N02 | N01 | C05 | N04 | 3.7° | 0.3° |
| N01 | N02 | C03 | N06 | 179.2° | 180.0° |
| N02 | N01 | C05 | C20 | 177.9° | 180.0° |
| N02 | N01 | C07 | H27 | 0.0° | 90.0° |
| N02 | N01 | C07 | H28 | 120.0° | 149.9° |
| N02 | N01 | C07 | H26 | 120.0° | 29.9° |
| N02 | C03 | N04 | N06 | 177.9° | 179.8° |
| C03 | N02 | N01 | C05 | 3.9° | 0.0° |
| N02 | C03 | N04 | C05 | 0.4° | 0.4° |
| C03 | N02 | N01 | C07 | 175.5° | 179.9° |
| N02 | C03 | N06 | C21 | 13.5° | 104.9° |
| N02 | C03 | N06 | C24 | 178.1° | 15.9° |
| C03 | N04 | C05 | N01 | 2.1° | 0.5° |
| C03 | N04 | C05 | C20 | 179.6° | 179.9° |
| N04 | C03 | N06 | C21 | 168.7° | 75.4° |
| N04 | C03 | N06 | C24 | 0.3° | 163.8° |
| N01 | C05 | N04 | C20 | 178.3° | 179.7° |
| N01 | C05 | C20 | C19 | 118.4° | 90.1° |
| C05 | N01 | C07 | H27 | 179.3° | 90.0° |
| C05 | N01 | C07 | H28 | 60.7° | 30.0° |
| C05 | N01 | C07 | H26 | 59.3° | 150.0° |
| N01 | C05 | C20 | H38 | 121.8° | 150.0° |
| N01 | C05 | C20 | H39 | 1.3° | 30.0° |
| C05 | N04 | C03 | N06 | 178.3° | 179.8° |
| N04 | C05 | N01 | C07 | 175.7° | 179.7° |
| N04 | C05 | C20 | C19 | 63.5° | 90.3° |
| N04 | C05 | C20 | H38 | 56.3° | 29.6° |
| N04 | C05 | C20 | H39 | 176.8° | 149.6° |
| C03 | N06 | C21 | C24 | 168.5° | 122.2° |
| C03 | N06 | C21 | C22 | 171.7° | 123.2° |
| C03 | N06 | C24 | C23 | 167.6° | 146.3° |
| C03 | N06 | C21 | C25 | 66.6° | 3.8° |
| C03 | N06 | C21 | H40 | 55.7° | 117.2° |
| C03 | N06 | C24 | H45 | 48.6° | 94.8° |
| C03 | N06 | C24 | H46 | 73.4° | 27.5° |
| C07 | N01 | C05 | C20 | 2.7° | 0.0° |
| N01 | C07 | H27 | H28 | 120.0° | 120.1° |
| N01 | C07 | H27 | H26 | 120.0° | 120.0° |
| N01 | C07 | H28 | H26 | 120.0° | 120.0° |
| N09 | C08 | N10 | C19 | 175.4° | 180.0° |
| N09 | C08 | N10 | N11 | 4.2° | 0.0° |
| C08 | N09 | C12 | N11 | 1.7° | 0.0° |
| C08 | N09 | C12 | C13 | 179.5° | 180.0° |
| N09 | C08 | C19 | C20 | 74.5° | 89.9° |
| N09 | C08 | C19 | H36 | 45.5° | 30.1° |
| N09 | C08 | C19 | H37 | 165.6° | 150.0° |
| N10 | C08 | N09 | C12 | 3.6° | 0.0° |
| C08 | N10 | N11 | C12 | 3.1° | 0.0° |
| C08 | N10 | N11 | C16 | 174.2° | 180.0° |
| N10 | C08 | C19 | C20 | 111.1° | 90.1° |
| N10 | C08 | C19 | H36 | 129.0° | 149.9° |
| N10 | C08 | C19 | H37 | 8.9° | 30.0° |
| N10 | N11 | C12 | N09 | 0.8° | 0.0° |
| N10 | N11 | C12 | C16 | 171.7° | 180.0° |
| N10 | N11 | C12 | C13 | 178.2° | 180.0° |
| N10 | N11 | C16 | C15 | 179.1° | 180.0° |
| N10 | N11 | C16 | C18 | 8.7° | 0.1° |
| N11 | N10 | C08 | C19 | 179.6° | 180.0° |
| N09 | C12 | N11 | C13 | 179.0° | 179.9° |
| N09 | C12 | C13 | N14 | 179.0° | 180.0° |
| N09 | C12 | N11 | C16 | 172.5° | 180.0° |
| N09 | C12 | C13 | C17 | 6.0° | 0.1° |
| C12 | N09 | C08 | C19 | 178.7° | 180.0° |
| N11 | C12 | C13 | N14 | 0.3° | 0.1° |
| C12 | N11 | C16 | C15 | 9.4° | 0.1° |
| N11 | C12 | C13 | C17 | 175.3° | 180.0° |
| C12 | N11 | C16 | C18 | 178.4° | 179.9° |
| C12 | C13 | N14 | C17 | 175.0° | 179.9° |
| C12 | C13 | N14 | C15 | 3.6° | 0.1° |
| C13 | C12 | N11 | C16 | 6.5° | 0.1° |
| C12 | C13 | C17 | H31 | 174.9° | 179.9° |
| C12 | C13 | C17 | H30 | 65.1° | 59.9° |
| C12 | C13 | C17 | H32 | 54.9° | 60.0° |
| C13 | N14 | C15 | C16 | 0.5° | 0.1° |
| C13 | N14 | C15 | H29 | 179.5° | 179.9° |
| N14 | C13 | C17 | H31 | 0.0° | 0.0° |
| N14 | C13 | C17 | H30 | 120.0° | 120.0° |
| N14 | C13 | C17 | H32 | 120.0° | 120.1° |
| N14 | C15 | C16 | N11 | 5.7° | 0.1° |
| N14 | C15 | C16 | H29 | 180.0° | 180.0° |
| C15 | N14 | C13 | C17 | 178.6° | 180.0° |
| N14 | C15 | C16 | C18 | 178.1° | 179.9° |
| N11 | C16 | C15 | C18 | 172.3° | 179.9° |
| N11 | C16 | C15 | H29 | 174.3° | 179.9° |
| N11 | C16 | C18 | H34 | 94.1° | 179.9° |
| N11 | C16 | C18 | H35 | 145.8° | 59.9° |
| N11 | C16 | C18 | H33 | 25.8° | 60.2° |
| C15 | C16 | C18 | H34 | 94.0° | 0.0° |
| C15 | C16 | C18 | H35 | 26.0° | 120.0° |
| C15 | C16 | C18 | H33 | 146.0° | 120.0° |
| C13 | C17 | H31 | H30 | 120.0° | 120.0° |
| C13 | C17 | H31 | H32 | 120.0° | 120.0° |
| C13 | C17 | H30 | H32 | 120.0° | 120.0° |
| C18 | C16 | C15 | H29 | 1.9° | 0.0° |
| C16 | C18 | H34 | H35 | 120.0° | 120.1° |
| C16 | C18 | H34 | H33 | 120.0° | 120.0° |
| C16 | C18 | H35 | H33 | 120.0° | 120.1° |
| C08 | C19 | C20 | C05 | 177.9° | 180.0° |
| C08 | C19 | C20 | H36 | 120.0° | 120.0° |
| C08 | C19 | C20 | H37 | 119.9° | 120.0° |
| C08 | C19 | H36 | H37 | 120.1° | 119.9° |
| C08 | C19 | C20 | H38 | 58.2° | 60.1° |
| C08 | C19 | C20 | H39 | 62.4° | 59.9° |
| C05 | C20 | C19 | H38 | 119.7° | 119.9° |
| C05 | C20 | C19 | H39 | 119.7° | 120.1° |
| C05 | C20 | C19 | H36 | 57.9° | 60.0° |
| C05 | C20 | C19 | H37 | 62.2° | 60.0° |
| C05 | C20 | H38 | H39 | 120.8° | 120.1° |
| C20 | C19 | H36 | H37 | 120.1° | 120.1° |
| C19 | C20 | H38 | H39 | 120.8° | 120.0° |
| N06 | C21 | C22 | C25 | 120.8° | 119.4° |
| N06 | C21 | C22 | H40 | 116.8° | 119.6° |
| N06 | C21 | C22 | C23 | 34.9° | 22.2° |
| C21 | N06 | C24 | C23 | 3.0° | 24.1° |
| N06 | C21 | C25 | H40 | 123.3° | 121.2° |
| N06 | C21 | C22 | H42 | 84.2° | 140.6° |
| N06 | C21 | C22 | H41 | 154.0° | 96.1° |
| C21 | N06 | C24 | H45 | 122.0° | 142.9° |
| C21 | N06 | C24 | H46 | 116.0° | 94.8° |
| N06 | C21 | C25 | H48 | 180.0° | 177.9° |
| N06 | C21 | C25 | H47 | 60.0° | 62.1° |
| N06 | C21 | C25 | H49 | 60.0° | 57.9° |
| C21 | C22 | C23 | H42 | 119.0° | 118.4° |
| C21 | C22 | C23 | H41 | 119.1° | 118.4° |
| C22 | C21 | N06 | C24 | 19.8° | 1.0° |
| C21 | C22 | C23 | C24 | 37.9° | 35.6° |
| C22 | C21 | C25 | H40 | 122.8° | 121.0° |
| C21 | C22 | H42 | H41 | 122.7° | 123.2° |
| C21 | C22 | C23 | H44 | 157.1° | 82.4° |
| C21 | C22 | C23 | H43 | 81.2° | 153.8° |
| C22 | C21 | C25 | H48 | 66.1° | 60.1° |
| C22 | C21 | C25 | H47 | 174.0° | 179.9° |
| C22 | C21 | C25 | H49 | 53.9° | 59.9° |
| C22 | C23 | C24 | N06 | 25.5° | 37.0° |
| C22 | C23 | C24 | H44 | 119.1° | 118.1° |
| C22 | C23 | C24 | H43 | 119.1° | 118.2° |
| C23 | C22 | C21 | C25 | 85.9° | 141.7° |
| C23 | C22 | C21 | H40 | 151.7° | 97.3° |
| C23 | C22 | H42 | H41 | 122.7° | 123.2° |
| C22 | C23 | H44 | H43 | 122.5° | 123.9° |
| C22 | C23 | C24 | H45 | 144.5° | 155.9° |
| C22 | C23 | C24 | H46 | 93.5° | 81.9° |
| N06 | C24 | C23 | H45 | 119.0° | 118.9° |
| N06 | C24 | C23 | H46 | 119.0° | 119.0° |
| C24 | N06 | C21 | C25 | 101.9° | 118.4° |
| C24 | N06 | C21 | H40 | 135.8° | 120.5° |
| N06 | C24 | C23 | H44 | 144.6° | 81.0° |
| N06 | C24 | C23 | H43 | 93.6° | 155.2° |
| N06 | C24 | H45 | H46 | 122.9° | 122.4° |
| C24 | C23 | C22 | H42 | 81.1° | 154.0° |
| C24 | C23 | C22 | H41 | 157.0° | 82.8° |
| C24 | C23 | H44 | H43 | 122.6° | 123.9° |
| C23 | C24 | H45 | H46 | 122.9° | 122.2° |
| C25 | C21 | C22 | H42 | 155.1° | 99.9° |
| C25 | C21 | C22 | H41 | 33.2° | 23.3° |
| C21 | C25 | H48 | H47 | 120.0° | 120.0° |
| C21 | C25 | H48 | H49 | 120.0° | 120.0° |
| C21 | C25 | H47 | H49 | 120.0° | 120.0° |
| H27 | C07 | H28 | H26 | 120.0° | 119.9° |
| H31 | C17 | H30 | H32 | 120.0° | 120.1° |
| H34 | C18 | H35 | H33 | 120.0° | 119.9° |
| H36 | C19 | C20 | H38 | 61.8° | 180.0° |
| H36 | C19 | C20 | H39 | 177.7° | 60.0° |
| H37 | C19 | C20 | H38 | 178.1° | 60.0° |
| H37 | C19 | C20 | H39 | 57.6° | 180.0° |
| H40 | C21 | C22 | H42 | 32.6° | 21.1° |
| H40 | C21 | C22 | H41 | 89.3° | 144.3° |
| H40 | C21 | C25 | H48 | 56.7° | 60.9° |
| H40 | C21 | C25 | H47 | 63.2° | 59.1° |
| H40 | C21 | C25 | H49 | 176.7° | 179.1° |
| H42 | C22 | C23 | H44 | 38.0° | 35.9° |
| H42 | C22 | C23 | H43 | 159.8° | 87.8° |
| H41 | C22 | C23 | H44 | 83.9° | 159.2° |
| H41 | C22 | C23 | H43 | 37.9° | 35.4° |
| H44 | C23 | C24 | H45 | 96.4° | 37.8° |
| H44 | C23 | C24 | H46 | 25.6° | 160.0° |
| H43 | C23 | C24 | H45 | 25.4° | 85.9° |
| H43 | C23 | C24 | H46 | 147.4° | 36.2° |
| H48 | C25 | H47 | H49 | 120.0° | 120.0° |
