IKB
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| N01 | N02 | sing | 1.40Å | 1.37Å | Aromatic |
| N02 | C03 | doub | 1.31Å | 1.35Å | Aromatic |
| C03 | N04 | sing | 1.34Å | 1.37Å | Aromatic |
| N01 | C05 | sing | 1.34Å | 1.36Å | Aromatic |
| N04 | C05 | doub | 1.31Å | 1.41Å | Aromatic |
| C03 | N06 | sing | 1.40Å | 1.45Å | |
| N06 | C07 | sing | 1.47Å | 1.52Å | |
| C07 | C08 | sing | 1.53Å | 1.50Å | |
| C08 | C09 | sing | 1.53Å | 1.48Å | |
| C09 | C10 | sing | 1.53Å | 1.44Å | |
| N06 | C11 | sing | 1.47Å | 1.47Å | |
| C10 | C11 | sing | 1.53Å | 1.48Å | |
| N01 | C12 | sing | 1.47Å | 1.43Å | |
| C13 | N14 | sing | 1.32Å | 1.36Å | Aromatic |
| C13 | N15 | doub | 1.31Å | 1.36Å | Aromatic |
| N15 | N16 | sing | 1.40Å | 1.33Å | Aromatic |
| N14 | C17 | doub | 1.33Å | 1.37Å | Aromatic |
| N16 | C17 | sing | 1.37Å | 1.36Å | Aromatic |
| C17 | C18 | sing | 1.41Å | 1.50Å | Aromatic |
| C18 | N19 | doub | 1.31Å | 1.36Å | Aromatic |
| N19 | C20 | sing | 1.33Å | 1.37Å | Aromatic |
| N16 | C21 | sing | 1.36Å | 1.43Å | Aromatic |
| C20 | C21 | doub | 1.35Å | 1.45Å | Aromatic |
| C18 | C22 | sing | 1.51Å | 1.52Å | |
| C21 | C23 | sing | 1.51Å | 1.50Å | |
| C13 | C24 | sing | 1.51Å | 1.48Å | |
| C05 | C25 | sing | 1.51Å | 1.52Å | |
| C24 | C25 | sing | 1.53Å | 1.50Å | |
| C07 | H27 | sing | 1.09Å | 1.10Å | |
| C07 | H26 | sing | 1.09Å | 1.10Å | |
| C10 | H33 | sing | 1.09Å | 1.10Å | |
| C10 | H32 | sing | 1.09Å | 1.10Å | |
| C11 | H34 | sing | 1.09Å | 1.10Å | |
| C11 | H35 | sing | 1.09Å | 1.10Å | |
| C20 | H39 | sing | 1.08Å | 1.08Å | |
| C22 | H41 | sing | 1.09Å | 1.10Å | |
| C22 | H40 | sing | 1.09Å | 1.10Å | |
| C22 | H42 | sing | 1.09Å | 1.10Å | |
| C23 | H44 | sing | 1.09Å | 1.10Å | |
| C23 | H45 | sing | 1.09Å | 1.10Å | |
| C23 | H43 | sing | 1.09Å | 1.10Å | |
| C24 | H47 | sing | 1.09Å | 1.10Å | |
| C24 | H46 | sing | 1.09Å | 1.10Å | |
| C25 | H49 | sing | 1.09Å | 1.10Å | |
| C25 | H48 | sing | 1.09Å | 1.10Å | |
| C08 | H28 | sing | 1.09Å | 1.10Å | |
| C08 | H29 | sing | 1.09Å | 1.10Å | |
| C09 | H30 | sing | 1.09Å | 1.10Å | |
| C09 | H31 | sing | 1.09Å | 1.10Å | |
| C12 | H38 | sing | 1.09Å | 1.10Å | |
| C12 | H37 | sing | 1.09Å | 1.10Å | |
| C12 | H36 | sing | 1.09Å | 1.10Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| N01 | N02 | C03 | 108.1° | 106.7° |
| N02 | N01 | C05 | 105.9° | 106.5° |
| N02 | N01 | C12 | 128.1° | 126.8° |
| N02 | C03 | N04 | 112.4° | 108.8° |
| N02 | C03 | N06 | 120.5° | 125.6° |
| C03 | N04 | C05 | 101.6° | 109.8° |
| N04 | C03 | N06 | 127.1° | 125.6° |
| N01 | C05 | N04 | 111.9° | 108.2° |
| C05 | N01 | C12 | 125.6° | 126.7° |
| N01 | C05 | C25 | 120.5° | 125.9° |
| N04 | C05 | C25 | 127.6° | 125.9° |
| C03 | N06 | C07 | 116.4° | 111.0° |
| C03 | N06 | C11 | 120.0° | 111.0° |
| N06 | C07 | C08 | 111.4° | 109.5° |
| C07 | N06 | C11 | 115.4° | 111.2° |
| N06 | C07 | H27 | 109.0° | 109.5° |
| N06 | C07 | H26 | 109.0° | 109.5° |
| C07 | C08 | C09 | 111.5° | 109.3° |
| C08 | C07 | H27 | 109.0° | 109.5° |
| C08 | C07 | H26 | 109.0° | 109.4° |
| C07 | C08 | H28 | 109.0° | 109.4° |
| C07 | C08 | H29 | 108.9° | 109.5° |
| C08 | C09 | C10 | 115.6° | 109.2° |
| C09 | C08 | H28 | 108.9° | 109.5° |
| C09 | C08 | H29 | 109.0° | 109.6° |
| C08 | C09 | H30 | 108.0° | 109.5° |
| C08 | C09 | H31 | 107.9° | 109.5° |
| C09 | C10 | C11 | 111.7° | 109.3° |
| C09 | C10 | H33 | 108.9° | 109.5° |
| C09 | C10 | H32 | 108.9° | 109.5° |
| C10 | C09 | H30 | 107.9° | 109.5° |
| C10 | C09 | H31 | 107.9° | 109.5° |
| N06 | C11 | C10 | 117.2° | 109.6° |
| N06 | C11 | H34 | 107.5° | 109.5° |
| N06 | C11 | H35 | 107.5° | 109.5° |
| C11 | C10 | H33 | 108.9° | 109.5° |
| C11 | C10 | H32 | 108.9° | 109.5° |
| C10 | C11 | H34 | 107.5° | 109.4° |
| C10 | C11 | H35 | 107.6° | 109.4° |
| N01 | C12 | H38 | 109.5° | 109.5° |
| N01 | C12 | H37 | 109.5° | 109.5° |
| N01 | C12 | H36 | 109.5° | 109.5° |
| N14 | C13 | N15 | 108.7° | 109.7° |
| C13 | N14 | C17 | 105.0° | 109.7° |
| N14 | C13 | C24 | 130.6° | 125.2° |
| C13 | N15 | N16 | 109.7° | 107.0° |
| N15 | C13 | C24 | 120.8° | 125.2° |
| N15 | N16 | C17 | 106.2° | 106.2° |
| N15 | N16 | C21 | 129.4° | 134.4° |
| N14 | C17 | N16 | 110.4° | 107.3° |
| N14 | C17 | C18 | 130.1° | 133.8° |
| N16 | C17 | C18 | 119.4° | 118.9° |
| C17 | N16 | C21 | 124.1° | 119.3° |
| C17 | C18 | N19 | 116.7° | 119.6° |
| C17 | C18 | C22 | 122.6° | 120.2° |
| C18 | N19 | C20 | 122.5° | 121.3° |
| N19 | C18 | C22 | 120.6° | 120.2° |
| N19 | C20 | C21 | 123.6° | 121.1° |
| N19 | C20 | H39 | 118.2° | 119.4° |
| N16 | C21 | C20 | 113.2° | 119.7° |
| N16 | C21 | C23 | 124.7° | 120.1° |
| C20 | C21 | C23 | 121.7° | 120.2° |
| C21 | C20 | H39 | 118.2° | 119.4° |
| C18 | C22 | H41 | 109.5° | 109.4° |
| C18 | C22 | H40 | 109.5° | 109.5° |
| C18 | C22 | H42 | 109.5° | 109.4° |
| C21 | C23 | H44 | 109.5° | 109.4° |
| C21 | C23 | H45 | 109.5° | 109.4° |
| C21 | C23 | H43 | 109.5° | 109.5° |
| C13 | C24 | C25 | 105.7° | 109.5° |
| C13 | C24 | H47 | 110.4° | 109.5° |
| C13 | C24 | H46 | 110.4° | 109.5° |
| C05 | C25 | C24 | 104.6° | 109.5° |
| C05 | C25 | H49 | 110.7° | 109.4° |
| C05 | C25 | H48 | 110.7° | 109.5° |
| C25 | C24 | H47 | 110.4° | 109.5° |
| C25 | C24 | H46 | 110.4° | 109.5° |
| C24 | C25 | H49 | 110.7° | 109.5° |
| C24 | C25 | H48 | 110.7° | 109.5° |
| H27 | C07 | H26 | 109.4° | 109.5° |
| H33 | C10 | H32 | 109.5° | 109.6° |
| H34 | C11 | H35 | 109.5° | 109.5° |
| H41 | C22 | H40 | 109.4° | 109.5° |
| H41 | C22 | H42 | 109.5° | 109.4° |
| H40 | C22 | H42 | 109.5° | 109.5° |
| H44 | C23 | H45 | 109.4° | 109.5° |
| H44 | C23 | H43 | 109.5° | 109.5° |
| H45 | C23 | H43 | 109.5° | 109.5° |
| H47 | C24 | H46 | 109.5° | 109.5° |
| H49 | C25 | H48 | 109.5° | 109.5° |
| H28 | C08 | H29 | 109.5° | 109.5° |
| H30 | C09 | H31 | 109.4° | 109.6° |
| H38 | C12 | H37 | 109.4° | 109.5° |
| H38 | C12 | H36 | 109.5° | 109.5° |
| H37 | C12 | H36 | 109.5° | 109.4° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| N01 | N02 | C03 | N04 | 1.9° | 0.2° |
| N02 | N01 | C05 | C12 | 173.4° | 179.9° |
| N02 | N01 | C05 | N04 | 4.2° | 0.3° |
| N01 | N02 | C03 | N06 | 176.1° | 180.0° |
| N02 | N01 | C05 | C25 | 174.7° | 180.0° |
| N02 | N01 | C12 | H38 | 0.0° | 89.9° |
| N02 | N01 | C12 | H37 | 120.0° | 150.0° |
| N02 | N01 | C12 | H36 | 120.0° | 30.1° |
| N02 | C03 | N04 | N06 | 177.8° | 179.7° |
| C03 | N02 | N01 | C05 | 3.6° | 0.0° |
| N02 | C03 | N04 | C05 | 0.6° | 0.4° |
| N02 | C03 | N06 | C07 | 19.6° | 0.0° |
| N02 | C03 | N06 | C11 | 166.7° | 124.2° |
| C03 | N02 | N01 | C12 | 176.8° | 180.0° |
| C03 | N04 | C05 | N01 | 3.0° | 0.5° |
| N04 | C03 | N06 | C07 | 158.1° | 179.7° |
| N04 | C03 | N06 | C11 | 11.0° | 55.5° |
| C03 | N04 | C05 | C25 | 175.8° | 179.8° |
| N01 | C05 | N04 | C25 | 178.8° | 179.7° |
| N01 | C05 | C25 | C24 | 104.3° | 90.0° |
| N01 | C05 | C25 | H49 | 136.4° | 150.0° |
| N01 | C05 | C25 | H48 | 14.9° | 30.0° |
| C05 | N01 | C12 | H38 | 171.9° | 90.0° |
| C05 | N01 | C12 | H37 | 51.9° | 30.1° |
| C05 | N01 | C12 | H36 | 68.1° | 150.0° |
| C05 | N04 | C03 | N06 | 178.4° | 179.8° |
| N04 | C05 | N01 | C12 | 177.6° | 179.8° |
| N04 | C05 | C25 | C24 | 74.3° | 90.3° |
| N04 | C05 | C25 | H49 | 44.9° | 29.7° |
| N04 | C05 | C25 | H48 | 166.4° | 149.7° |
| C03 | N06 | C07 | C11 | 148.6° | 124.1° |
| C03 | N06 | C07 | C08 | 162.9° | 174.2° |
| C03 | N06 | C11 | C10 | 164.9° | 174.2° |
| C03 | N06 | C07 | H27 | 76.8° | 54.1° |
| C03 | N06 | C07 | H26 | 42.6° | 65.9° |
| C03 | N06 | C11 | H34 | 74.0° | 54.2° |
| C03 | N06 | C11 | H35 | 43.7° | 65.9° |
| N06 | C07 | C08 | H27 | 120.3° | 120.1° |
| N06 | C07 | C08 | H26 | 120.3° | 120.0° |
| N06 | C07 | C08 | C09 | 36.7° | 59.1° |
| C07 | N06 | C11 | C10 | 47.8° | 61.7° |
| N06 | C07 | H27 | H26 | 119.1° | 120.0° |
| C07 | N06 | C11 | H34 | 73.3° | 178.2° |
| C07 | N06 | C11 | H35 | 168.9° | 58.2° |
| N06 | C07 | C08 | H28 | 157.0° | 60.8° |
| N06 | C07 | C08 | H29 | 83.6° | 179.2° |
| C07 | C08 | C09 | H28 | 120.3° | 119.9° |
| C07 | C08 | C09 | H29 | 120.3° | 120.0° |
| C07 | C08 | C09 | C10 | 62.7° | 57.6° |
| C08 | C07 | N06 | C11 | 14.3° | 61.7° |
| C08 | C07 | H27 | H26 | 119.1° | 119.9° |
| C07 | C08 | H28 | H29 | 119.1° | 120.1° |
| C07 | C08 | C09 | H30 | 58.1° | 62.3° |
| C07 | C08 | C09 | H31 | 176.3° | 177.5° |
| C08 | C09 | C10 | H30 | 120.9° | 119.9° |
| C08 | C09 | C10 | H31 | 120.9° | 119.9° |
| C08 | C09 | C10 | C11 | 29.8° | 57.6° |
| C09 | C08 | C07 | H27 | 83.6° | 179.2° |
| C09 | C08 | C07 | H26 | 157.1° | 60.8° |
| C08 | C09 | C10 | H33 | 150.1° | 177.6° |
| C08 | C09 | C10 | H32 | 90.5° | 62.3° |
| C09 | C08 | H28 | H29 | 119.1° | 120.2° |
| C08 | C09 | H30 | H31 | 117.2° | 120.2° |
| C09 | C10 | C11 | N06 | 24.4° | 59.2° |
| C09 | C10 | C11 | H33 | 120.3° | 119.9° |
| C09 | C10 | C11 | H32 | 120.3° | 119.9° |
| C09 | C10 | H33 | H32 | 119.0° | 120.1° |
| C09 | C10 | C11 | H34 | 96.7° | 179.2° |
| C09 | C10 | C11 | H35 | 145.5° | 60.8° |
| C10 | C09 | C08 | H28 | 177.0° | 62.2° |
| C10 | C09 | C08 | H29 | 57.5° | 177.6° |
| C10 | C09 | H30 | H31 | 117.2° | 120.1° |
| N06 | C11 | C10 | H34 | 121.1° | 120.1° |
| N06 | C11 | C10 | H35 | 121.1° | 120.0° |
| C11 | N06 | C07 | H27 | 134.6° | 178.2° |
| C11 | N06 | C07 | H26 | 106.0° | 58.2° |
| N06 | C11 | C10 | H33 | 95.9° | 179.1° |
| N06 | C11 | C10 | H32 | 144.8° | 60.7° |
| N06 | C11 | H34 | H35 | 116.5° | 120.0° |
| C11 | C10 | H33 | H32 | 119.0° | 120.1° |
| C10 | C11 | H34 | H35 | 116.5° | 119.9° |
| C11 | C10 | C09 | H30 | 91.1° | 62.3° |
| C11 | C10 | C09 | H31 | 150.7° | 177.5° |
| C12 | N01 | C05 | C25 | 1.3° | 0.1° |
| N01 | C12 | H38 | H37 | 120.0° | 120.0° |
| N01 | C12 | H38 | H36 | 120.0° | 120.0° |
| N01 | C12 | H37 | H36 | 120.0° | 120.0° |
| N14 | C13 | N15 | C24 | 178.6° | 179.7° |
| N14 | C13 | N15 | N16 | 1.6° | 0.1° |
| C13 | N14 | C17 | N16 | 0.7° | 0.0° |
| C13 | N14 | C17 | C18 | 178.6° | 180.0° |
| N14 | C13 | C24 | C25 | 56.5° | 90.0° |
| N14 | C13 | C24 | H47 | 62.9° | 149.9° |
| N14 | C13 | C24 | H46 | 175.9° | 30.0° |
| N15 | C13 | N14 | C17 | 1.4° | 0.1° |
| C13 | N15 | N16 | C17 | 1.2° | 0.1° |
| C13 | N15 | N16 | C21 | 173.3° | 180.0° |
| N15 | C13 | C24 | C25 | 121.7° | 90.3° |
| N15 | C13 | C24 | H47 | 118.9° | 29.7° |
| N15 | C13 | C24 | H46 | 2.3° | 149.7° |
| N15 | N16 | C17 | N14 | 0.3° | 0.0° |
| N15 | N16 | C17 | C21 | 174.8° | 179.9° |
| N15 | N16 | C17 | C18 | 177.9° | 180.0° |
| N15 | N16 | C21 | C20 | 179.0° | 180.0° |
| N15 | N16 | C21 | C23 | 6.6° | 0.1° |
| N16 | N15 | C13 | C24 | 179.8° | 179.8° |
| N14 | C17 | N16 | C18 | 178.2° | 180.0° |
| N14 | C17 | C18 | N19 | 177.9° | 179.9° |
| N14 | C17 | N16 | C21 | 174.5° | 179.9° |
| N14 | C17 | C18 | C22 | 1.4° | 0.0° |
| C17 | N14 | C13 | C24 | 179.7° | 179.7° |
| N16 | C17 | C18 | N19 | 4.3° | 0.0° |
| C17 | N16 | C21 | C20 | 7.4° | 0.1° |
| N16 | C17 | C18 | C22 | 179.1° | 180.0° |
| C17 | N16 | C21 | C23 | 179.8° | 180.0° |
| C17 | C18 | N19 | C22 | 176.6° | 180.0° |
| C17 | C18 | N19 | C20 | 2.2° | 0.1° |
| C18 | C17 | N16 | C21 | 7.3° | 0.0° |
| C17 | C18 | C22 | H41 | 176.4° | 90.0° |
| C17 | C18 | C22 | H40 | 56.4° | 150.0° |
| C17 | C18 | C22 | H42 | 63.6° | 30.0° |
| C18 | N19 | C20 | C21 | 3.0° | 0.1° |
| C18 | N19 | C20 | H39 | 177.0° | 180.0° |
| N19 | C18 | C22 | H41 | 0.0° | 90.0° |
| N19 | C18 | C22 | H40 | 120.0° | 30.0° |
| N19 | C18 | C22 | H42 | 120.0° | 150.1° |
| N19 | C20 | C21 | N16 | 5.1° | 0.1° |
| N19 | C20 | C21 | H39 | 180.0° | 179.9° |
| C20 | N19 | C18 | C22 | 178.9° | 180.0° |
| N19 | C20 | C21 | C23 | 177.8° | 180.0° |
| N16 | C21 | C20 | C23 | 172.7° | 179.9° |
| N16 | C21 | C20 | H39 | 174.9° | 180.0° |
| N16 | C21 | C23 | H44 | 94.4° | 180.0° |
| N16 | C21 | C23 | H45 | 145.6° | 60.1° |
| N16 | C21 | C23 | H43 | 25.7° | 60.0° |
| C20 | C21 | C23 | H44 | 93.8° | 0.1° |
| C20 | C21 | C23 | H45 | 26.1° | 120.0° |
| C20 | C21 | C23 | H43 | 146.1° | 119.9° |
| C18 | C22 | H41 | H40 | 120.0° | 120.0° |
| C18 | C22 | H41 | H42 | 120.0° | 119.9° |
| C18 | C22 | H40 | H42 | 120.0° | 120.0° |
| C23 | C21 | C20 | H39 | 2.2° | 0.1° |
| C21 | C23 | H44 | H45 | 120.0° | 119.9° |
| C21 | C23 | H44 | H43 | 120.0° | 120.0° |
| C21 | C23 | H45 | H43 | 120.0° | 120.0° |
| C13 | C24 | C25 | C05 | 178.3° | 180.0° |
| C13 | C24 | C25 | H47 | 119.4° | 120.0° |
| C13 | C24 | C25 | H46 | 119.4° | 120.0° |
| C13 | C24 | H47 | H46 | 121.7° | 120.0° |
| C13 | C24 | C25 | H49 | 59.1° | 60.0° |
| C13 | C24 | C25 | H48 | 62.5° | 60.0° |
| C05 | C25 | C24 | H49 | 119.2° | 120.0° |
| C05 | C25 | C24 | H48 | 119.2° | 120.0° |
| C05 | C25 | C24 | H47 | 58.9° | 60.0° |
| C05 | C25 | C24 | H46 | 62.3° | 60.0° |
| C05 | C25 | H49 | H48 | 122.2° | 120.0° |
| C25 | C24 | H47 | H46 | 121.8° | 120.0° |
| C24 | C25 | H49 | H48 | 122.3° | 120.0° |
| H27 | C07 | C08 | H28 | 36.7° | 59.3° |
| H27 | C07 | C08 | H29 | 156.1° | 60.8° |
| H26 | C07 | C08 | H28 | 82.7° | 179.3° |
| H26 | C07 | C08 | H29 | 36.8° | 59.2° |
| H33 | C10 | C11 | H34 | 143.0° | 60.8° |
| H33 | C10 | C11 | H35 | 25.2° | 59.1° |
| H33 | C10 | C09 | H30 | 29.2° | 57.7° |
| H33 | C10 | C09 | H31 | 89.0° | 62.5° |
| H32 | C10 | C11 | H34 | 23.6° | 59.3° |
| H32 | C10 | C11 | H35 | 94.1° | 179.3° |
| H32 | C10 | C09 | H30 | 148.6° | 177.8° |
| H32 | C10 | C09 | H31 | 30.4° | 57.6° |
| H41 | C22 | H40 | H42 | 120.0° | 120.0° |
| H44 | C23 | H45 | H43 | 120.0° | 120.0° |
| H47 | C24 | C25 | H49 | 60.3° | 60.0° |
| H47 | C24 | C25 | H48 | 178.1° | 180.0° |
| H46 | C24 | C25 | H49 | 178.5° | 180.0° |
| H46 | C24 | C25 | H48 | 56.9° | 60.0° |
| H28 | C08 | C09 | H30 | 62.1° | 177.9° |
| H28 | C08 | C09 | H31 | 56.0° | 57.6° |
| H29 | C08 | C09 | H30 | 178.4° | 57.7° |
| H29 | C08 | C09 | H31 | 63.4° | 62.5° |
| H38 | C12 | H37 | H36 | 120.0° | 120.0° |
