IOZ
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C03 | N04 | sing | 1.33Å | 1.36Å | Aromatic |
| N01 | C05 | sing | 1.38Å | 1.41Å | |
| N04 | C05 | doub | 1.32Å | 1.36Å | Aromatic |
| C05 | N06 | sing | 1.35Å | 1.37Å | Aromatic |
| C03 | N07 | doub | 1.31Å | 1.36Å | Aromatic |
| N06 | N07 | sing | 1.40Å | 1.38Å | Aromatic |
| C03 | C08 | sing | 1.51Å | 1.53Å | |
| C02 | C09 | sing | 1.51Å | 1.51Å | |
| C08 | C09 | sing | 1.53Å | 1.54Å | |
| C10 | N11 | sing | 1.33Å | 1.40Å | Aromatic |
| N11 | C12 | doub | 1.31Å | 1.40Å | Aromatic |
| C10 | C13 | doub | 1.35Å | 1.48Å | Aromatic |
| C13 | N14 | sing | 1.36Å | 1.47Å | Aromatic |
| C12 | C15 | sing | 1.41Å | 1.51Å | Aromatic |
| N14 | C15 | sing | 1.37Å | 1.35Å | Aromatic |
| C02 | N16 | sing | 1.32Å | 1.35Å | Aromatic |
| C15 | N16 | doub | 1.33Å | 1.37Å | Aromatic |
| C02 | N17 | doub | 1.31Å | 1.34Å | Aromatic |
| N14 | N17 | sing | 1.40Å | 1.34Å | Aromatic |
| C12 | C18 | sing | 1.51Å | 1.47Å | |
| C13 | C19 | sing | 1.51Å | 1.48Å | |
| N06 | C20 | sing | 1.46Å | 1.47Å | |
| N01 | C21 | sing | 1.48Å | 1.41Å | |
| C21 | C22 | sing | 1.54Å | 1.49Å | |
| C22 | C23 | sing | 1.54Å | 1.47Å | |
| N01 | C24 | sing | 1.49Å | 1.42Å | |
| C23 | C24 | sing | 1.55Å | 1.49Å | |
| C10 | H29 | sing | 1.08Å | 1.08Å | |
| C18 | H31 | sing | 1.09Å | 1.10Å | |
| C18 | H32 | sing | 1.09Å | 1.10Å | |
| C18 | H30 | sing | 1.09Å | 1.10Å | |
| C19 | H34 | sing | 1.09Å | 1.10Å | |
| C19 | H33 | sing | 1.09Å | 1.10Å | |
| C19 | H35 | sing | 1.09Å | 1.10Å | |
| C20 | H36 | sing | 1.09Å | 1.10Å | |
| C20 | H38 | sing | 1.09Å | 1.10Å | |
| C20 | H37 | sing | 1.09Å | 1.10Å | |
| C21 | H40 | sing | 1.09Å | 1.10Å | |
| C21 | H39 | 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 | |
| C08 | H26 | sing | 1.09Å | 1.10Å | |
| C08 | H25 | sing | 1.09Å | 1.10Å | |
| C09 | H28 | sing | 1.09Å | 1.10Å | |
| C09 | H27 | sing | 1.09Å | 1.10Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C03 | N04 | C05 | 106.7° | 109.7° |
| N04 | C03 | N07 | 110.6° | 109.2° |
| N04 | C03 | C08 | 125.0° | 125.5° |
| N01 | C05 | N04 | 123.4° | 126.1° |
| N01 | C05 | N06 | 128.0° | 126.0° |
| C05 | N01 | C21 | 129.8° | 111.0° |
| C05 | N01 | C24 | 121.1° | 111.0° |
| N04 | C05 | N06 | 108.6° | 107.9° |
| C05 | N06 | N07 | 108.1° | 106.3° |
| C05 | N06 | C20 | 127.8° | 126.9° |
| C03 | N07 | N06 | 106.1° | 107.0° |
| N07 | C03 | C08 | 124.5° | 125.4° |
| N07 | N06 | C20 | 124.1° | 126.8° |
| C03 | C08 | C09 | 108.3° | 109.4° |
| C03 | C08 | H26 | 109.7° | 109.5° |
| C03 | C08 | H25 | 109.8° | 109.4° |
| C02 | C09 | C08 | 107.6° | 109.4° |
| C09 | C02 | N16 | 127.3° | 125.2° |
| C09 | C02 | N17 | 124.6° | 125.1° |
| C02 | C09 | H28 | 109.9° | 109.5° |
| C02 | C09 | H27 | 109.9° | 109.4° |
| C09 | C08 | H26 | 109.8° | 109.5° |
| C09 | C08 | H25 | 109.8° | 109.5° |
| C08 | C09 | H28 | 109.9° | 109.5° |
| C08 | C09 | H27 | 109.9° | 109.5° |
| C10 | N11 | C12 | 121.3° | 121.3° |
| N11 | C10 | C13 | 120.1° | 121.2° |
| N11 | C10 | H29 | 119.9° | 119.5° |
| N11 | C12 | C15 | 119.4° | 119.6° |
| N11 | C12 | C18 | 121.4° | 120.2° |
| C10 | C13 | N14 | 117.3° | 119.7° |
| C10 | C13 | C19 | 119.2° | 120.2° |
| C13 | C10 | H29 | 119.9° | 119.4° |
| C13 | N14 | C15 | 122.6° | 119.4° |
| C13 | N14 | N17 | 131.8° | 134.4° |
| N14 | C13 | C19 | 123.5° | 120.2° |
| C12 | C15 | N14 | 119.2° | 118.8° |
| C12 | C15 | N16 | 130.8° | 133.8° |
| C15 | C12 | C18 | 119.2° | 120.2° |
| N14 | C15 | N16 | 110.0° | 107.4° |
| C15 | N14 | N17 | 105.6° | 106.2° |
| C02 | N16 | C15 | 105.9° | 109.7° |
| N16 | C02 | N17 | 108.0° | 109.7° |
| C02 | N17 | N14 | 110.3° | 107.0° |
| C12 | C18 | H31 | 109.5° | 109.5° |
| C12 | C18 | H32 | 109.4° | 109.5° |
| C12 | C18 | H30 | 109.5° | 109.4° |
| C13 | C19 | H34 | 109.5° | 109.5° |
| C13 | C19 | H33 | 109.5° | 109.5° |
| C13 | C19 | H35 | 109.5° | 109.5° |
| N06 | C20 | H36 | 109.5° | 109.5° |
| N06 | C20 | H38 | 109.5° | 109.5° |
| N06 | C20 | H37 | 109.4° | 109.4° |
| N01 | C21 | C22 | 105.1° | 107.0° |
| C21 | N01 | C24 | 107.8° | 105.8° |
| N01 | C21 | H40 | 110.6° | 110.0° |
| N01 | C21 | H39 | 110.5° | 110.1° |
| C21 | C22 | C23 | 103.9° | 105.2° |
| C22 | C21 | H40 | 110.6° | 109.9° |
| C22 | C21 | H39 | 110.5° | 109.9° |
| C21 | C22 | H42 | 110.8° | 110.3° |
| C21 | C22 | H41 | 110.9° | 110.3° |
| C22 | C23 | C24 | 104.6° | 102.9° |
| C23 | C22 | H42 | 110.8° | 110.3° |
| C23 | C22 | H41 | 110.8° | 110.3° |
| C22 | C23 | H44 | 110.6° | 110.8° |
| C22 | C23 | H43 | 110.7° | 110.8° |
| N01 | C24 | C23 | 107.9° | 103.2° |
| N01 | C24 | H45 | 109.8° | 110.7° |
| N01 | C24 | H46 | 109.9° | 110.8° |
| C24 | C23 | H44 | 110.7° | 110.7° |
| C24 | C23 | H43 | 110.7° | 110.7° |
| C23 | C24 | H45 | 109.9° | 110.7° |
| C23 | C24 | H46 | 109.9° | 110.7° |
| H31 | C18 | H32 | 109.5° | 109.5° |
| H31 | C18 | H30 | 109.5° | 109.5° |
| H32 | C18 | H30 | 109.5° | 109.5° |
| H34 | C19 | H33 | 109.5° | 109.5° |
| H34 | C19 | H35 | 109.4° | 109.4° |
| H33 | C19 | H35 | 109.5° | 109.5° |
| H36 | C20 | H38 | 109.4° | 109.5° |
| H36 | C20 | H37 | 109.5° | 109.5° |
| H38 | C20 | H37 | 109.5° | 109.5° |
| H40 | C21 | H39 | 109.5° | 109.9° |
| H42 | C22 | H41 | 109.5° | 110.3° |
| H44 | C23 | H43 | 109.5° | 110.8° |
| H45 | C24 | H46 | 109.5° | 110.6° |
| H26 | C08 | H25 | 109.5° | 109.5° |
| H28 | C09 | H27 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C03 | N04 | C05 | N01 | 179.3° | 179.7° |
| C03 | N04 | C05 | N06 | 0.7° | 0.1° |
| N04 | C03 | N07 | C08 | 178.9° | 179.7° |
| N04 | C03 | N07 | N06 | 0.3° | 0.4° |
| N04 | C03 | C08 | C09 | 49.0° | 90.0° |
| N04 | C03 | C08 | H26 | 70.9° | 150.0° |
| N04 | C03 | C08 | H25 | 168.8° | 30.0° |
| N01 | C05 | N04 | N06 | 178.6° | 179.6° |
| N01 | C05 | N06 | N07 | 179.4° | 180.0° |
| N01 | C05 | N06 | C20 | 0.7° | 0.1° |
| C05 | N01 | C21 | C24 | 166.9° | 120.5° |
| C05 | N01 | C21 | C22 | 163.6° | 145.9° |
| C05 | N01 | C24 | C23 | 177.3° | 159.7° |
| C05 | N01 | C21 | H40 | 77.1° | 94.8° |
| C05 | N01 | C21 | H39 | 44.3° | 26.5° |
| C05 | N01 | C24 | H45 | 57.6° | 41.3° |
| C05 | N01 | C24 | H46 | 62.9° | 81.8° |
| C05 | N04 | C03 | N07 | 0.3° | 0.2° |
| N04 | C05 | N06 | N07 | 0.9° | 0.3° |
| C05 | N04 | C03 | C08 | 178.6° | 179.9° |
| N04 | C05 | N06 | C20 | 179.3° | 179.8° |
| N04 | C05 | N01 | C21 | 169.3° | 0.4° |
| N04 | C05 | N01 | C24 | 3.9° | 117.0° |
| C05 | N06 | N07 | C03 | 0.7° | 0.5° |
| C05 | N06 | N07 | C20 | 179.9° | 179.9° |
| N06 | C05 | N01 | C21 | 12.3° | 180.0° |
| N06 | C05 | N01 | C24 | 177.7° | 62.5° |
| C05 | N06 | C20 | H36 | 179.8° | 90.0° |
| C05 | N06 | C20 | H38 | 60.2° | 150.0° |
| C05 | N06 | C20 | H37 | 59.8° | 30.1° |
| N07 | C03 | C08 | C09 | 129.7° | 90.4° |
| C03 | N07 | N06 | C20 | 179.4° | 179.6° |
| N07 | C03 | C08 | H26 | 110.4° | 29.6° |
| N07 | C03 | C08 | H25 | 9.9° | 149.7° |
| N06 | N07 | C03 | C08 | 179.1° | 179.9° |
| N07 | N06 | C20 | H36 | 0.0° | 89.9° |
| N07 | N06 | C20 | H38 | 120.0° | 30.1° |
| N07 | N06 | C20 | H37 | 120.0° | 150.0° |
| C03 | C08 | C09 | C02 | 177.8° | 180.0° |
| C03 | C08 | C09 | H26 | 119.8° | 120.0° |
| C03 | C08 | C09 | H25 | 119.8° | 119.9° |
| C03 | C08 | H26 | H25 | 120.5° | 120.0° |
| C03 | C08 | C09 | H28 | 62.6° | 60.1° |
| C03 | C08 | C09 | H27 | 58.0° | 60.0° |
| C02 | C09 | C08 | H28 | 119.7° | 120.0° |
| C02 | C09 | C08 | H27 | 119.7° | 119.9° |
| C09 | C02 | N16 | N17 | 177.1° | 179.7° |
| C09 | C02 | N16 | C15 | 179.0° | 180.0° |
| C09 | C02 | N17 | N14 | 180.0° | 180.0° |
| C02 | C09 | C08 | H26 | 62.4° | 60.0° |
| C02 | C09 | C08 | H25 | 57.9° | 60.0° |
| C02 | C09 | H28 | H27 | 120.9° | 120.0° |
| C08 | C09 | C02 | N16 | 81.9° | 90.1° |
| C08 | C09 | C02 | N17 | 94.8° | 90.3° |
| C09 | C08 | H26 | H25 | 120.5° | 120.0° |
| C08 | C09 | H28 | H27 | 120.9° | 120.1° |
| N11 | C10 | C13 | H29 | 180.0° | 180.0° |
| N11 | C10 | C13 | N14 | 0.3° | 0.0° |
| C10 | N11 | C12 | C15 | 1.6° | 0.2° |
| C10 | N11 | C12 | C18 | 179.8° | 179.9° |
| N11 | C10 | C13 | C19 | 178.9° | 179.9° |
| C12 | N11 | C10 | C13 | 0.6° | 0.1° |
| N11 | C12 | C15 | C18 | 178.3° | 180.0° |
| N11 | C12 | C15 | N14 | 2.4° | 0.2° |
| N11 | C12 | C15 | N16 | 178.5° | 180.0° |
| C12 | N11 | C10 | H29 | 179.4° | 179.9° |
| N11 | C12 | C18 | H31 | 0.0° | 0.0° |
| N11 | C12 | C18 | H32 | 120.0° | 120.0° |
| N11 | C12 | C18 | H30 | 120.0° | 120.0° |
| C10 | C13 | N14 | C19 | 178.5° | 179.9° |
| C10 | C13 | N14 | C15 | 1.1° | 0.0° |
| C10 | C13 | N14 | N17 | 179.1° | 179.9° |
| C10 | C13 | C19 | H34 | 89.3° | 0.1° |
| C10 | C13 | C19 | H33 | 150.7° | 120.0° |
| C10 | C13 | C19 | H35 | 30.7° | 120.0° |
| C13 | N14 | C15 | C12 | 2.2° | 0.1° |
| C13 | N14 | C15 | N17 | 179.8° | 180.0° |
| C13 | N14 | C15 | N16 | 178.6° | 180.0° |
| C13 | N14 | N17 | C02 | 177.3° | 179.9° |
| N14 | C13 | C10 | H29 | 179.7° | 180.0° |
| N14 | C13 | C19 | H34 | 89.2° | 180.0° |
| N14 | C13 | C19 | H33 | 30.8° | 59.9° |
| N14 | C13 | C19 | H35 | 150.8° | 60.1° |
| C12 | C15 | N14 | N16 | 179.3° | 179.8° |
| C12 | C15 | N16 | C02 | 179.6° | 180.0° |
| C12 | C15 | N14 | N17 | 178.0° | 179.9° |
| C15 | C12 | C18 | H31 | 178.3° | 180.0° |
| C15 | C12 | C18 | H32 | 58.2° | 60.0° |
| C15 | C12 | C18 | H30 | 61.7° | 60.0° |
| N14 | C15 | N16 | C02 | 0.4° | 0.2° |
| C15 | N14 | N17 | C02 | 2.5° | 0.1° |
| N14 | C15 | C12 | C18 | 179.4° | 179.8° |
| C15 | N14 | C13 | C19 | 179.7° | 179.9° |
| N16 | C02 | N17 | N14 | 2.8° | 0.3° |
| N16 | C02 | C09 | H28 | 37.8° | 150.0° |
| N16 | C02 | C09 | H27 | 158.3° | 30.0° |
| C15 | N16 | C02 | N17 | 1.9° | 0.3° |
| N16 | C15 | N14 | N17 | 1.3° | 0.0° |
| N16 | C15 | C12 | C18 | 0.2° | 0.1° |
| N17 | C02 | C09 | H28 | 145.5° | 29.7° |
| N17 | C02 | C09 | H27 | 25.0° | 149.7° |
| N17 | N14 | C13 | C19 | 0.6° | 0.0° |
| C12 | C18 | H31 | H32 | 120.0° | 120.0° |
| C12 | C18 | H31 | H30 | 120.0° | 119.9° |
| C12 | C18 | H32 | H30 | 120.0° | 120.0° |
| C19 | C13 | C10 | H29 | 1.1° | 0.1° |
| C13 | C19 | H34 | H33 | 120.0° | 120.1° |
| C13 | C19 | H34 | H35 | 120.0° | 120.0° |
| C13 | C19 | H33 | H35 | 120.0° | 120.0° |
| N06 | C20 | H36 | H38 | 120.0° | 120.0° |
| N06 | C20 | H36 | H37 | 120.0° | 120.0° |
| N06 | C20 | H38 | H37 | 120.0° | 120.0° |
| N01 | C21 | C22 | H40 | 119.3° | 119.4° |
| N01 | C21 | C22 | H39 | 119.3° | 119.5° |
| N01 | C21 | C22 | C23 | 33.1° | 1.2° |
| C21 | N01 | C24 | C23 | 14.4° | 39.2° |
| N01 | C21 | H40 | H39 | 122.0° | 121.3° |
| N01 | C21 | C22 | H42 | 152.2° | 120.1° |
| N01 | C21 | C22 | H41 | 86.0° | 117.8° |
| C21 | N01 | C24 | H45 | 134.1° | 79.2° |
| C21 | N01 | C24 | H46 | 105.4° | 157.7° |
| C21 | C22 | C23 | H42 | 119.1° | 118.9° |
| C21 | C22 | C23 | H41 | 119.1° | 118.9° |
| C22 | C21 | N01 | C24 | 29.5° | 25.3° |
| C21 | C22 | C23 | C24 | 23.7° | 22.0° |
| C22 | C21 | H40 | H39 | 122.0° | 121.1° |
| C21 | C22 | H42 | H41 | 122.6° | 122.1° |
| C21 | C22 | C23 | H44 | 95.5° | 140.3° |
| C21 | C22 | C23 | H43 | 143.0° | 96.4° |
| C22 | C23 | C24 | N01 | 6.7° | 37.4° |
| C22 | C23 | C24 | H44 | 119.2° | 118.4° |
| C22 | C23 | C24 | H43 | 119.2° | 118.4° |
| C23 | C22 | C21 | H40 | 86.2° | 120.6° |
| C23 | C22 | C21 | H39 | 152.4° | 118.3° |
| C23 | C22 | H42 | H41 | 122.6° | 122.2° |
| C22 | C23 | H44 | H43 | 122.2° | 123.3° |
| C22 | C23 | C24 | H45 | 113.0° | 81.0° |
| C22 | C23 | C24 | H46 | 126.5° | 156.0° |
| N01 | C24 | C23 | H45 | 119.7° | 118.4° |
| N01 | C24 | C23 | H46 | 119.8° | 118.6° |
| C24 | N01 | C21 | H40 | 89.8° | 144.7° |
| C24 | N01 | C21 | H39 | 148.8° | 94.1° |
| N01 | C24 | C23 | H44 | 112.5° | 155.8° |
| N01 | C24 | C23 | H43 | 125.9° | 81.0° |
| N01 | C24 | H45 | H46 | 120.7° | 123.2° |
| C24 | C23 | C22 | H42 | 142.8° | 96.9° |
| C24 | C23 | C22 | H41 | 95.4° | 140.9° |
| C24 | C23 | H44 | H43 | 122.3° | 123.1° |
| C23 | C24 | H45 | H46 | 120.7° | 123.0° |
| H31 | C18 | H32 | H30 | 120.0° | 120.0° |
| H34 | C19 | H33 | H35 | 120.0° | 119.9° |
| H36 | C20 | H38 | H37 | 120.0° | 120.0° |
| H40 | C21 | C22 | H42 | 32.9° | 120.4° |
| H40 | C21 | C22 | H41 | 154.6° | 1.7° |
| H39 | C21 | C22 | H42 | 88.5° | 0.6° |
| H39 | C21 | C22 | H41 | 33.3° | 122.7° |
| H42 | C22 | C23 | H44 | 23.6° | 21.4° |
| H42 | C22 | C23 | H43 | 97.9° | 144.7° |
| H41 | C22 | C23 | H44 | 145.4° | 100.8° |
| H41 | C22 | C23 | H43 | 23.8° | 22.5° |
| H44 | C23 | C24 | H45 | 127.8° | 37.4° |
| H44 | C23 | C24 | H46 | 7.3° | 85.6° |
| H43 | C23 | C24 | H45 | 6.2° | 160.6° |
| H43 | C23 | C24 | H46 | 114.3° | 37.6° |
| H26 | C08 | C09 | H28 | 57.3° | 59.9° |
| H26 | C08 | C09 | H27 | 177.8° | 180.0° |
| H25 | C08 | C09 | H28 | 177.6° | 180.0° |
| H25 | C08 | C09 | H27 | 61.8° | 59.9° |
