IKO
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C03 | N04 | doub | 1.31Å | 1.36Å | Aromatic |
| N01 | C05 | sing | 1.40Å | 1.43Å | |
| N04 | C05 | sing | 1.34Å | 1.36Å | Aromatic |
| C05 | N06 | doub | 1.31Å | 1.33Å | Aromatic |
| C03 | N07 | sing | 1.34Å | 1.33Å | Aromatic |
| N06 | N07 | sing | 1.40Å | 1.40Å | Aromatic |
| N07 | C08 | sing | 1.46Å | 1.46Å | |
| C03 | C09 | sing | 1.51Å | 1.53Å | |
| C02 | C10 | sing | 1.51Å | 1.49Å | |
| C09 | C10 | sing | 1.53Å | 1.49Å | |
| C11 | N12 | sing | 1.33Å | 1.39Å | Aromatic |
| N12 | C13 | doub | 1.31Å | 1.40Å | Aromatic |
| C11 | C14 | doub | 1.35Å | 1.46Å | Aromatic |
| C14 | N15 | sing | 1.36Å | 1.46Å | Aromatic |
| C13 | C16 | sing | 1.41Å | 1.50Å | Aromatic |
| N15 | C16 | sing | 1.37Å | 1.34Å | Aromatic |
| C02 | N17 | sing | 1.32Å | 1.35Å | Aromatic |
| C16 | N17 | doub | 1.33Å | 1.39Å | Aromatic |
| C02 | N18 | doub | 1.31Å | 1.34Å | Aromatic |
| N15 | N18 | sing | 1.40Å | 1.35Å | Aromatic |
| C14 | C19 | sing | 1.51Å | 1.51Å | |
| C13 | C20 | sing | 1.51Å | 1.49Å | |
| N01 | C21 | sing | 1.46Å | 1.44Å | |
| N01 | C22 | sing | 1.46Å | 1.42Å | |
| C22 | C23 | sing | 1.53Å | 1.51Å | |
| C22 | C24 | sing | 1.53Å | 1.49Å | |
| C23 | C24 | sing | 1.53Å | 1.50Å | |
| C10 | H31 | sing | 1.09Å | 1.10Å | |
| C10 | H30 | sing | 1.09Å | 1.10Å | |
| C11 | H32 | sing | 1.08Å | 1.08Å | |
| C19 | H34 | sing | 1.09Å | 1.10Å | |
| C19 | H33 | sing | 1.09Å | 1.10Å | |
| C19 | H35 | sing | 1.09Å | 1.10Å | |
| C20 | H37 | sing | 1.09Å | 1.10Å | |
| C20 | H38 | sing | 1.09Å | 1.10Å | |
| C20 | H36 | sing | 1.09Å | 1.10Å | |
| C21 | H40 | sing | 1.09Å | 1.10Å | |
| C21 | H41 | sing | 1.09Å | 1.10Å | |
| C21 | H39 | sing | 1.09Å | 1.10Å | |
| C22 | H42 | 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 | |
| C08 | H25 | sing | 1.09Å | 1.10Å | |
| C08 | H26 | sing | 1.09Å | 1.10Å | |
| C08 | H27 | sing | 1.09Å | 1.10Å | |
| C09 | H29 | sing | 1.09Å | 1.10Å | |
| C09 | H28 | sing | 1.09Å | 1.10Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C03 | N04 | C05 | 107.4° | 109.7° |
| N04 | C03 | N07 | 108.8° | 108.3° |
| N04 | C03 | C09 | 125.4° | 125.9° |
| N01 | C05 | N04 | 123.2° | 125.6° |
| N01 | C05 | N06 | 127.6° | 125.7° |
| C05 | N01 | C21 | 118.7° | 120.0° |
| C05 | N01 | C22 | 120.0° | 120.0° |
| N04 | C05 | N06 | 109.2° | 108.7° |
| C05 | N06 | N07 | 107.0° | 106.8° |
| C03 | N07 | N06 | 107.7° | 106.4° |
| C03 | N07 | C08 | 123.5° | 126.8° |
| N07 | C03 | C09 | 125.8° | 125.9° |
| N06 | N07 | C08 | 128.8° | 126.7° |
| N07 | C08 | H25 | 109.5° | 109.4° |
| N07 | C08 | H26 | 109.5° | 109.5° |
| N07 | C08 | H27 | 109.5° | 109.5° |
| C03 | C09 | C10 | 106.9° | 109.4° |
| C03 | C09 | H29 | 110.1° | 109.5° |
| C03 | C09 | H28 | 110.1° | 109.5° |
| C02 | C10 | C09 | 107.0° | 109.5° |
| C10 | C02 | N17 | 129.0° | 125.2° |
| C10 | C02 | N18 | 122.3° | 125.2° |
| C02 | C10 | H31 | 110.1° | 109.5° |
| C02 | C10 | H30 | 110.1° | 109.5° |
| C09 | C10 | H31 | 110.1° | 109.5° |
| C09 | C10 | H30 | 110.1° | 109.5° |
| C10 | C09 | H29 | 110.1° | 109.5° |
| C10 | C09 | H28 | 110.1° | 109.4° |
| C11 | N12 | C13 | 122.6° | 121.3° |
| N12 | C11 | C14 | 118.7° | 121.2° |
| N12 | C11 | H32 | 120.6° | 119.5° |
| N12 | C13 | C16 | 118.9° | 119.6° |
| N12 | C13 | C20 | 122.6° | 120.2° |
| C11 | C14 | N15 | 118.0° | 119.7° |
| C11 | C14 | C19 | 121.5° | 120.2° |
| C14 | C11 | H32 | 120.6° | 119.4° |
| C14 | N15 | C16 | 123.3° | 119.4° |
| C14 | N15 | N18 | 130.6° | 134.4° |
| N15 | C14 | C19 | 120.4° | 120.2° |
| C13 | C16 | N15 | 118.4° | 118.8° |
| C13 | C16 | N17 | 131.7° | 133.8° |
| C16 | C13 | C20 | 118.5° | 120.2° |
| N15 | C16 | N17 | 109.9° | 107.4° |
| C16 | N15 | N18 | 106.1° | 106.2° |
| C02 | N17 | C16 | 105.3° | 109.7° |
| N17 | C02 | N18 | 108.7° | 109.7° |
| C02 | N18 | N15 | 110.0° | 107.0° |
| C14 | C19 | H34 | 109.5° | 109.5° |
| C14 | C19 | H33 | 109.5° | 109.4° |
| C14 | C19 | H35 | 109.4° | 109.5° |
| C13 | C20 | H37 | 109.5° | 109.5° |
| C13 | C20 | H38 | 109.5° | 109.5° |
| C13 | C20 | H36 | 109.4° | 109.5° |
| C21 | N01 | C22 | 121.2° | 120.0° |
| N01 | C21 | H40 | 109.5° | 109.5° |
| N01 | C21 | H41 | 109.5° | 109.5° |
| N01 | C21 | H39 | 109.5° | 109.5° |
| N01 | C22 | C23 | 113.4° | 117.5° |
| N01 | C22 | C24 | 114.8° | 117.5° |
| N01 | C22 | H42 | 119.4° | 115.6° |
| C23 | C22 | C24 | 59.9° | 60.0° |
| C22 | C23 | C24 | 59.6° | 60.0° |
| C23 | C22 | H42 | 117.6° | 117.5° |
| C22 | C23 | H44 | 120.1° | 117.5° |
| C22 | C23 | H43 | 120.1° | 117.5° |
| C22 | C24 | C23 | 60.5° | 60.0° |
| C24 | C22 | H42 | 117.8° | 117.5° |
| C22 | C24 | H45 | 119.9° | 117.5° |
| C22 | C24 | H46 | 119.9° | 117.4° |
| C24 | C23 | H44 | 120.0° | 117.5° |
| C24 | C23 | H43 | 120.0° | 117.4° |
| C23 | C24 | H45 | 119.9° | 117.5° |
| C23 | C24 | H46 | 119.9° | 117.5° |
| H31 | C10 | H30 | 109.5° | 109.5° |
| H34 | C19 | H33 | 109.4° | 109.5° |
| H34 | C19 | H35 | 109.5° | 109.5° |
| H33 | C19 | H35 | 109.5° | 109.5° |
| H37 | C20 | H38 | 109.4° | 109.5° |
| H37 | C20 | H36 | 109.5° | 109.4° |
| H38 | C20 | H36 | 109.5° | 109.4° |
| H40 | C21 | H41 | 109.5° | 109.5° |
| H40 | C21 | H39 | 109.4° | 109.4° |
| H41 | C21 | H39 | 109.4° | 109.4° |
| H44 | C23 | H43 | 109.5° | 115.6° |
| H45 | C24 | H46 | 109.4° | 115.6° |
| H25 | C08 | H26 | 109.4° | 109.5° |
| H25 | C08 | H27 | 109.5° | 109.5° |
| H26 | C08 | H27 | 109.5° | 109.5° |
| H29 | C09 | H28 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C03 | N04 | C05 | N01 | 178.1° | 179.8° |
| C03 | N04 | C05 | N06 | 0.5° | 0.0° |
| N04 | C03 | N07 | C09 | 179.1° | 179.6° |
| N04 | C03 | N07 | N06 | 1.5° | 0.4° |
| N04 | C03 | N07 | C08 | 179.6° | 180.0° |
| N04 | C03 | C09 | C10 | 51.6° | 90.0° |
| N04 | C03 | C09 | H29 | 68.0° | 29.9° |
| N04 | C03 | C09 | H28 | 171.2° | 150.0° |
| N01 | C05 | N04 | N06 | 177.6° | 179.8° |
| N01 | C05 | N06 | N07 | 177.0° | 180.0° |
| C05 | N01 | C21 | C22 | 177.7° | 180.0° |
| C05 | N01 | C22 | C23 | 179.8° | 120.0° |
| C05 | N01 | C22 | C24 | 113.5° | 171.3° |
| C05 | N01 | C21 | H40 | 180.0° | 90.0° |
| C05 | N01 | C21 | H41 | 60.0° | 150.0° |
| C05 | N01 | C21 | H39 | 60.0° | 30.0° |
| C05 | N01 | C22 | H42 | 34.8° | 25.7° |
| C05 | N04 | C03 | N07 | 1.3° | 0.3° |
| N04 | C05 | N06 | N07 | 0.4° | 0.3° |
| C05 | N04 | C03 | C09 | 177.8° | 179.9° |
| N04 | C05 | N01 | C21 | 7.7° | 0.3° |
| N04 | C05 | N01 | C22 | 174.5° | 179.7° |
| C05 | N06 | N07 | C03 | 1.2° | 0.4° |
| C05 | N06 | N07 | C08 | 179.1° | 180.0° |
| N06 | C05 | N01 | C21 | 169.4° | 180.0° |
| N06 | C05 | N01 | C22 | 8.4° | 0.1° |
| C03 | N07 | N06 | C08 | 177.9° | 179.6° |
| N07 | C03 | C09 | C10 | 127.4° | 90.4° |
| C03 | N07 | C08 | H25 | 177.6° | 89.9° |
| C03 | N07 | C08 | H26 | 57.7° | 150.0° |
| C03 | N07 | C08 | H27 | 62.4° | 30.0° |
| N07 | C03 | C09 | H29 | 113.0° | 149.6° |
| N07 | C03 | C09 | H28 | 7.8° | 29.6° |
| N06 | N07 | C03 | C09 | 177.6° | 179.9° |
| N06 | N07 | C08 | H25 | 0.0° | 89.5° |
| N06 | N07 | C08 | H26 | 120.0° | 30.5° |
| N06 | N07 | C08 | H27 | 120.0° | 150.5° |
| C08 | N07 | C03 | C09 | 0.5° | 0.4° |
| N07 | C08 | H25 | H26 | 120.0° | 120.0° |
| N07 | C08 | H25 | H27 | 120.0° | 120.0° |
| N07 | C08 | H26 | H27 | 120.0° | 120.0° |
| C03 | C09 | C10 | C02 | 176.3° | 180.0° |
| C03 | C09 | C10 | H29 | 119.6° | 120.0° |
| C03 | C09 | C10 | H28 | 119.6° | 120.0° |
| C03 | C09 | C10 | H31 | 56.7° | 60.0° |
| C03 | C09 | C10 | H30 | 64.1° | 60.0° |
| C03 | C09 | H29 | H28 | 121.2° | 120.1° |
| C02 | C10 | C09 | H31 | 119.6° | 120.0° |
| C02 | C10 | C09 | H30 | 119.6° | 120.0° |
| C10 | C02 | N17 | N18 | 177.5° | 179.7° |
| C10 | C02 | N17 | C16 | 179.4° | 180.0° |
| C10 | C02 | N18 | N15 | 179.7° | 180.0° |
| C02 | C10 | H31 | H30 | 121.1° | 120.0° |
| C02 | C10 | C09 | H29 | 56.7° | 60.0° |
| C02 | C10 | C09 | H28 | 64.0° | 60.0° |
| C09 | C10 | C02 | N17 | 71.0° | 90.0° |
| C09 | C10 | C02 | N18 | 106.3° | 90.3° |
| C09 | C10 | H31 | H30 | 121.2° | 120.0° |
| C10 | C09 | H29 | H28 | 121.1° | 120.0° |
| N12 | C11 | C14 | H32 | 180.0° | 179.7° |
| N12 | C11 | C14 | N15 | 0.5° | 0.4° |
| C11 | N12 | C13 | C16 | 0.9° | 0.0° |
| N12 | C11 | C14 | C19 | 179.9° | 180.0° |
| C11 | N12 | C13 | C20 | 179.8° | 179.9° |
| C13 | N12 | C11 | C14 | 0.4° | 0.3° |
| N12 | C13 | C16 | C20 | 179.3° | 180.0° |
| N12 | C13 | C16 | N15 | 1.7° | 0.2° |
| N12 | C13 | C16 | N17 | 179.3° | 180.0° |
| C13 | N12 | C11 | H32 | 179.6° | 180.0° |
| N12 | C13 | C20 | H37 | 0.0° | 90.0° |
| N12 | C13 | C20 | H38 | 120.0° | 30.1° |
| N12 | C13 | C20 | H36 | 120.0° | 150.0° |
| C11 | C14 | N15 | C19 | 179.3° | 179.5° |
| C11 | C14 | N15 | C16 | 1.5° | 0.3° |
| C11 | C14 | N15 | N18 | 179.9° | 179.8° |
| C11 | C14 | C19 | H34 | 89.6° | 0.0° |
| C11 | C14 | C19 | H33 | 150.4° | 120.0° |
| C11 | C14 | C19 | H35 | 30.4° | 120.0° |
| C14 | N15 | C16 | C13 | 2.0° | 0.0° |
| C14 | N15 | C16 | N18 | 178.7° | 179.9° |
| C14 | N15 | C16 | N17 | 178.8° | 179.9° |
| C14 | N15 | N18 | C02 | 177.5° | 180.0° |
| N15 | C14 | C11 | H32 | 179.5° | 179.8° |
| N15 | C14 | C19 | H34 | 89.7° | 179.5° |
| N15 | C14 | C19 | H33 | 30.3° | 60.5° |
| N15 | C14 | C19 | H35 | 150.3° | 59.5° |
| C13 | C16 | N15 | N17 | 179.2° | 179.8° |
| C13 | C16 | N17 | C02 | 179.7° | 180.0° |
| C13 | C16 | N15 | N18 | 179.2° | 179.9° |
| C16 | C13 | C20 | H37 | 179.3° | 90.0° |
| C16 | C13 | C20 | H38 | 59.3° | 150.0° |
| C16 | C13 | C20 | H36 | 60.7° | 30.0° |
| N15 | C16 | N17 | C02 | 1.2° | 0.2° |
| C16 | N15 | N18 | C02 | 1.2° | 0.1° |
| C16 | N15 | C14 | C19 | 179.2° | 179.8° |
| N15 | C16 | C13 | C20 | 178.9° | 179.8° |
| N17 | C02 | N18 | N15 | 2.0° | 0.2° |
| N17 | C02 | C10 | H31 | 48.7° | 150.0° |
| N17 | C02 | C10 | H30 | 169.4° | 30.0° |
| C16 | N17 | C02 | N18 | 1.9° | 0.3° |
| N17 | C16 | N15 | N18 | 0.1° | 0.0° |
| N17 | C16 | C13 | C20 | 0.1° | 0.0° |
| N18 | C02 | C10 | H31 | 134.1° | 29.7° |
| N18 | C02 | C10 | H30 | 13.4° | 149.7° |
| N18 | N15 | C14 | C19 | 0.8° | 0.3° |
| C19 | C14 | C11 | H32 | 0.1° | 0.3° |
| C14 | C19 | H34 | H33 | 120.0° | 120.0° |
| C14 | C19 | H34 | H35 | 120.0° | 120.0° |
| C14 | C19 | H33 | H35 | 120.0° | 120.0° |
| C13 | C20 | H37 | H38 | 120.0° | 120.0° |
| C13 | C20 | H37 | H36 | 120.0° | 120.0° |
| C13 | C20 | H38 | H36 | 120.0° | 120.0° |
| C21 | N01 | C22 | C23 | 2.1° | 60.0° |
| C21 | N01 | C22 | C24 | 64.2° | 8.6° |
| N01 | C21 | H40 | H41 | 120.0° | 120.0° |
| N01 | C21 | H40 | H39 | 120.0° | 120.0° |
| N01 | C21 | H41 | H39 | 120.0° | 120.0° |
| C21 | N01 | C22 | H42 | 147.5° | 154.3° |
| N01 | C22 | C23 | C24 | 106.1° | 107.5° |
| N01 | C22 | C23 | H42 | 146.1° | 145.0° |
| N01 | C22 | C24 | H42 | 148.8° | 145.0° |
| C22 | N01 | C21 | H40 | 2.3° | 90.0° |
| C22 | N01 | C21 | H41 | 117.8° | 30.0° |
| C22 | N01 | C21 | H39 | 122.3° | 150.0° |
| N01 | C22 | C23 | H44 | 3.3° | 0.0° |
| N01 | C22 | C23 | H43 | 144.6° | 145.1° |
| N01 | C22 | C24 | H45 | 146.6° | 145.1° |
| N01 | C22 | C24 | H46 | 5.8° | 0.0° |
| C23 | C22 | C24 | H42 | 107.4° | 107.5° |
| C22 | C23 | C24 | H44 | 109.4° | 107.5° |
| C22 | C23 | C24 | H43 | 109.4° | 107.5° |
| C22 | C23 | H44 | H43 | 145.0° | 145.7° |
| C23 | C22 | C24 | H45 | 109.6° | 107.5° |
| C23 | C22 | C24 | H46 | 109.6° | 107.5° |
| C22 | C24 | H45 | H46 | 144.5° | 145.7° |
| C24 | C23 | H44 | H43 | 144.9° | 145.7° |
| C23 | C24 | H45 | H46 | 144.4° | 145.7° |
| H31 | C10 | C09 | H29 | 62.9° | 180.0° |
| H31 | C10 | C09 | H28 | 176.3° | 60.0° |
| H30 | C10 | C09 | H29 | 176.3° | 60.0° |
| H30 | C10 | C09 | H28 | 55.5° | 180.0° |
| H34 | C19 | H33 | H35 | 120.0° | 120.0° |
| H37 | C20 | H38 | H36 | 120.0° | 119.9° |
| H40 | C21 | H41 | H39 | 120.0° | 119.9° |
| H42 | C22 | C23 | H44 | 142.8° | 145.1° |
| H42 | C22 | C23 | H43 | 1.5° | 0.1° |
| H42 | C22 | C24 | H45 | 2.2° | 0.0° |
| H42 | C22 | C24 | H46 | 143.0° | 145.0° |
| H44 | C23 | C24 | H45 | 141.0° | 145.0° |
| H44 | C23 | C24 | H46 | 0.3° | 0.0° |
| H43 | C23 | C24 | H45 | 0.3° | 0.0° |
| H43 | C23 | C24 | H46 | 141.0° | 145.1° |
| H25 | C08 | H26 | H27 | 120.0° | 120.0° |
