IZT
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C1 | N2 | sing | 1.35Å | 1.44Å | |
| C1 | N3 | sing | 1.35Å | 1.42Å | |
| N2 | C5 | sing | 1.39Å | 1.43Å | |
| S4 | N6 | sing | 1.66Å | 1.70Å | |
| N3 | C7 | sing | 1.39Å | 1.41Å | |
| C5 | C7 | doub | 1.40Å | 1.41Å | Aromatic |
| N6 | C8 | sing | 1.39Å | 1.48Å | |
| N6 | C9 | sing | 1.46Å | 1.46Å | |
| C9 | C10 | sing | 1.51Å | 1.53Å | |
| C5 | C11 | sing | 1.39Å | 1.39Å | Aromatic |
| C8 | C12 | doub | 1.41Å | 1.44Å | Aromatic |
| C7 | C13 | sing | 1.39Å | 1.44Å | Aromatic |
| C1 | O14 | doub | 1.22Å | 1.27Å | |
| S4 | O15 | doub | 1.42Å | 1.52Å | |
| S4 | O16 | doub | 1.42Å | 1.53Å | |
| C10 | N17 | sing | 1.35Å | 1.46Å | |
| C11 | C18 | doub | 1.39Å | 1.42Å | Aromatic |
| N17 | C18 | sing | 1.40Å | 1.44Å | |
| C10 | O19 | doub | 1.21Å | 1.25Å | |
| C12 | C20 | sing | 1.42Å | 1.37Å | Aromatic |
| S4 | C21 | sing | 1.81Å | 1.75Å | |
| C13 | C22 | doub | 1.38Å | 1.38Å | Aromatic |
| C18 | C22 | sing | 1.39Å | 1.44Å | Aromatic |
| N2 | C23 | sing | 1.47Å | 1.40Å | |
| N3 | C24 | sing | 1.47Å | 1.49Å | |
| C8 | C25 | sing | 1.38Å | 1.44Å | Aromatic |
| C12 | C26 | sing | 1.40Å | 1.41Å | Aromatic |
| C25 | C27 | doub | 1.39Å | 1.39Å | Aromatic |
| C20 | C28 | doub | 1.41Å | 1.46Å | Aromatic |
| C27 | C28 | sing | 1.36Å | 1.42Å | Aromatic |
| C20 | C29 | sing | 1.41Å | 1.43Å | Aromatic |
| C26 | C30 | doub | 1.36Å | 1.40Å | Aromatic |
| C29 | C31 | doub | 1.36Å | 1.39Å | Aromatic |
| C30 | C31 | sing | 1.39Å | 1.39Å | Aromatic |
| C11 | H34 | sing | 1.08Å | 1.08Å | |
| C13 | H35 | sing | 1.08Å | 1.08Å | |
| C21 | H37 | sing | 1.09Å | 1.10Å | |
| C21 | H39 | sing | 1.09Å | 1.10Å | |
| C21 | H38 | sing | 1.09Å | 1.10Å | |
| C22 | H40 | sing | 1.08Å | 1.08Å | |
| C23 | H41 | sing | 1.09Å | 1.10Å | |
| C23 | H43 | sing | 1.09Å | 1.10Å | |
| C23 | H42 | sing | 1.09Å | 1.10Å | |
| C24 | H45 | sing | 1.09Å | 1.10Å | |
| C24 | H44 | sing | 1.09Å | 1.10Å | |
| C24 | H46 | sing | 1.09Å | 1.10Å | |
| C25 | H47 | sing | 1.08Å | 1.08Å | |
| C26 | H48 | sing | 1.08Å | 1.08Å | |
| C27 | H49 | sing | 1.08Å | 1.08Å | |
| C28 | H50 | sing | 1.08Å | 1.08Å | |
| C9 | H32 | sing | 1.09Å | 1.10Å | |
| C9 | H33 | sing | 1.09Å | 1.10Å | |
| N17 | H36 | sing | 0.97Å | 1.00Å | |
| C29 | H51 | sing | 1.08Å | 1.08Å | |
| C30 | H52 | sing | 1.08Å | 1.08Å | |
| C31 | H53 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| N2 | C1 | N3 | 108.9° | 109.7° |
| C1 | N2 | C5 | 105.9° | 108.4° |
| N2 | C1 | O14 | 127.5° | 125.2° |
| C1 | N2 | C23 | 128.3° | 125.8° |
| C1 | N3 | C7 | 107.5° | 108.3° |
| N3 | C1 | O14 | 123.6° | 125.1° |
| C1 | N3 | C24 | 127.6° | 125.8° |
| N2 | C5 | C7 | 109.2° | 106.9° |
| N2 | C5 | C11 | 131.6° | 133.2° |
| C5 | N2 | C23 | 125.8° | 125.9° |
| S4 | N6 | C8 | 115.3° | 120.0° |
| S4 | N6 | C9 | 123.0° | 120.0° |
| N6 | S4 | O15 | 109.1° | 104.3° |
| N6 | S4 | O16 | 109.2° | 104.3° |
| N6 | S4 | C21 | 107.7° | 104.4° |
| N3 | C7 | C5 | 108.5° | 106.7° |
| N3 | C7 | C13 | 130.3° | 133.2° |
| C7 | N3 | C24 | 124.9° | 125.8° |
| C7 | C5 | C11 | 119.2° | 119.9° |
| C5 | C7 | C13 | 121.2° | 120.0° |
| C8 | N6 | C9 | 121.7° | 120.0° |
| N6 | C8 | C12 | 116.6° | 120.3° |
| N6 | C8 | C25 | 122.6° | 120.3° |
| N6 | C9 | C10 | 107.2° | 109.5° |
| N6 | C9 | H32 | 110.1° | 109.4° |
| N6 | C9 | H33 | 110.1° | 109.4° |
| C9 | C10 | N17 | 117.8° | 120.0° |
| C9 | C10 | O19 | 122.2° | 120.0° |
| C10 | C9 | H32 | 110.0° | 109.5° |
| C10 | C9 | H33 | 110.0° | 109.5° |
| C5 | C11 | C18 | 120.2° | 119.8° |
| C5 | C11 | H34 | 119.9° | 120.1° |
| C8 | C12 | C20 | 118.7° | 119.3° |
| C12 | C8 | C25 | 120.7° | 119.4° |
| C8 | C12 | C26 | 119.7° | 121.2° |
| C7 | C13 | C22 | 119.7° | 119.9° |
| C7 | C13 | H35 | 120.1° | 120.1° |
| O15 | S4 | O16 | 109.6° | 121.0° |
| O15 | S4 | C21 | 112.6° | 110.6° |
| O16 | S4 | C21 | 108.5° | 110.5° |
| C10 | N17 | C18 | 122.1° | 120.1° |
| N17 | C10 | O19 | 120.0° | 119.9° |
| C10 | N17 | H36 | 119.0° | 119.9° |
| C11 | C18 | N17 | 122.6° | 119.9° |
| C11 | C18 | C22 | 120.5° | 120.1° |
| C18 | C11 | H34 | 119.9° | 120.1° |
| N17 | C18 | C22 | 116.6° | 120.0° |
| C18 | N17 | H36 | 119.0° | 120.0° |
| C20 | C12 | C26 | 121.6° | 119.5° |
| C12 | C20 | C28 | 120.9° | 119.5° |
| C12 | C20 | C29 | 118.4° | 119.3° |
| S4 | C21 | H37 | 109.5° | 109.5° |
| S4 | C21 | H39 | 109.5° | 109.5° |
| S4 | C21 | H38 | 109.5° | 109.5° |
| C13 | C22 | C18 | 119.0° | 120.2° |
| C22 | C13 | H35 | 120.2° | 120.0° |
| C13 | C22 | H40 | 120.5° | 119.9° |
| C18 | C22 | H40 | 120.5° | 119.9° |
| N2 | C23 | H41 | 109.5° | 109.5° |
| N2 | C23 | H43 | 109.4° | 109.4° |
| N2 | C23 | H42 | 109.5° | 109.4° |
| N3 | C24 | H45 | 109.5° | 109.5° |
| N3 | C24 | H44 | 109.4° | 109.5° |
| N3 | C24 | H46 | 109.5° | 109.5° |
| C8 | C25 | C27 | 120.3° | 120.7° |
| C8 | C25 | H47 | 119.8° | 119.6° |
| C12 | C26 | C30 | 119.2° | 119.6° |
| C12 | C26 | H48 | 120.4° | 120.2° |
| C25 | C27 | C28 | 119.0° | 121.1° |
| C27 | C25 | H47 | 119.9° | 119.6° |
| C25 | C27 | H49 | 120.5° | 119.4° |
| C20 | C28 | C27 | 120.4° | 120.0° |
| C28 | C20 | C29 | 120.8° | 121.2° |
| C20 | C28 | H50 | 119.8° | 120.0° |
| C28 | C27 | H49 | 120.5° | 119.5° |
| C27 | C28 | H50 | 119.8° | 120.0° |
| C20 | C29 | C31 | 120.7° | 119.6° |
| C20 | C29 | H51 | 119.7° | 120.2° |
| C26 | C30 | C31 | 120.0° | 121.0° |
| C30 | C26 | H48 | 120.4° | 120.2° |
| C26 | C30 | H52 | 120.0° | 119.5° |
| C29 | C31 | C30 | 120.3° | 121.0° |
| C31 | C29 | H51 | 119.6° | 120.2° |
| C29 | C31 | H53 | 119.8° | 119.5° |
| C31 | C30 | H52 | 120.0° | 119.6° |
| C30 | C31 | H53 | 119.9° | 119.5° |
| H37 | C21 | H39 | 109.5° | 109.4° |
| H37 | C21 | H38 | 109.5° | 109.5° |
| H39 | C21 | H38 | 109.5° | 109.4° |
| H41 | C23 | H43 | 109.5° | 109.5° |
| H41 | C23 | H42 | 109.5° | 109.5° |
| H43 | C23 | H42 | 109.5° | 109.4° |
| H45 | C24 | H44 | 109.5° | 109.5° |
| H45 | C24 | H46 | 109.5° | 109.4° |
| H44 | C24 | H46 | 109.5° | 109.5° |
| H32 | C9 | H33 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| N2 | C1 | N3 | O14 | 179.5° | 180.0° |
| C1 | N2 | C5 | C23 | 179.4° | 179.9° |
| N2 | C1 | N3 | C7 | 0.3° | 0.0° |
| C1 | N2 | C5 | C7 | 0.2° | 0.0° |
| C1 | N2 | C5 | C11 | 179.5° | 179.9° |
| N2 | C1 | N3 | C24 | 178.7° | 180.0° |
| C1 | N2 | C23 | H41 | 180.0° | 0.1° |
| C1 | N2 | C23 | H43 | 60.0° | 120.1° |
| C1 | N2 | C23 | H42 | 60.0° | 120.0° |
| N3 | C1 | N2 | C5 | 0.0° | 0.0° |
| C1 | N3 | C7 | C24 | 179.1° | 180.0° |
| C1 | N3 | C7 | C5 | 0.5° | 0.0° |
| C1 | N3 | C7 | C13 | 178.9° | 179.5° |
| N3 | C1 | N2 | C23 | 179.4° | 179.9° |
| C1 | N3 | C24 | H45 | 180.0° | 0.0° |
| C1 | N3 | C24 | H44 | 60.0° | 120.1° |
| C1 | N3 | C24 | H46 | 60.0° | 119.9° |
| N2 | C5 | C7 | N3 | 0.4° | 0.0° |
| N2 | C5 | C7 | C11 | 179.3° | 179.9° |
| N2 | C5 | C7 | C13 | 179.0° | 179.5° |
| C5 | N2 | C1 | O14 | 179.5° | 180.0° |
| N2 | C5 | C11 | C18 | 178.6° | 179.9° |
| N2 | C5 | C11 | H34 | 1.3° | 0.2° |
| C5 | N2 | C23 | H41 | 0.8° | 180.0° |
| C5 | N2 | C23 | H43 | 119.2° | 60.0° |
| C5 | N2 | C23 | H42 | 120.8° | 59.9° |
| S4 | N6 | C8 | C9 | 179.3° | 180.0° |
| S4 | N6 | C9 | C10 | 97.2° | 95.0° |
| S4 | N6 | C8 | C12 | 95.8° | 85.0° |
| N6 | S4 | O15 | O16 | 119.5° | 116.7° |
| N6 | S4 | O15 | C21 | 119.6° | 111.7° |
| N6 | S4 | O16 | C21 | 117.2° | 111.7° |
| S4 | N6 | C8 | C25 | 82.0° | 94.6° |
| N6 | S4 | C21 | H37 | 180.0° | 68.4° |
| N6 | S4 | C21 | H39 | 60.0° | 171.6° |
| N6 | S4 | C21 | H38 | 60.0° | 51.7° |
| S4 | N6 | C9 | H32 | 143.1° | 25.0° |
| S4 | N6 | C9 | H33 | 22.4° | 145.0° |
| N3 | C7 | C5 | C13 | 178.6° | 179.5° |
| N3 | C7 | C5 | C11 | 179.8° | 180.0° |
| C7 | N3 | C1 | O14 | 179.8° | 180.0° |
| N3 | C7 | C13 | C22 | 179.3° | 179.9° |
| N3 | C7 | C13 | H35 | 0.6° | 0.4° |
| C7 | N3 | C24 | H45 | 1.1° | 179.9° |
| C7 | N3 | C24 | H44 | 118.9° | 60.0° |
| C7 | N3 | C24 | H46 | 121.1° | 60.0° |
| C7 | C5 | C11 | C18 | 0.5° | 0.0° |
| C5 | C7 | C13 | C22 | 1.1° | 0.7° |
| C7 | C5 | N2 | C23 | 179.1° | 179.9° |
| C5 | C7 | N3 | C24 | 178.6° | 180.0° |
| C7 | C5 | C11 | H34 | 179.5° | 179.7° |
| C5 | C7 | C13 | H35 | 178.9° | 179.8° |
| C8 | N6 | C9 | C10 | 82.0° | 85.0° |
| N6 | C8 | C12 | C25 | 177.9° | 179.6° |
| C8 | N6 | S4 | O15 | 165.6° | 150.0° |
| C8 | N6 | S4 | O16 | 45.9° | 22.1° |
| N6 | C8 | C12 | C20 | 179.3° | 180.0° |
| C8 | N6 | S4 | C21 | 71.8° | 93.9° |
| N6 | C8 | C12 | C26 | 1.7° | 0.0° |
| N6 | C8 | C25 | C27 | 179.2° | 179.7° |
| N6 | C8 | C25 | H47 | 0.8° | 0.2° |
| C8 | N6 | C9 | H32 | 37.6° | 155.0° |
| C8 | N6 | C9 | H33 | 158.4° | 35.0° |
| N6 | C9 | C10 | H32 | 119.7° | 119.9° |
| N6 | C9 | C10 | H33 | 119.6° | 120.0° |
| C9 | N6 | C8 | C12 | 84.9° | 95.0° |
| C9 | N6 | S4 | O15 | 15.1° | 30.0° |
| C9 | N6 | S4 | O16 | 134.9° | 157.9° |
| N6 | C9 | C10 | N17 | 173.5° | 180.0° |
| N6 | C9 | C10 | O19 | 3.8° | 0.3° |
| C9 | N6 | S4 | C21 | 107.5° | 86.1° |
| C9 | N6 | C8 | C25 | 97.3° | 85.4° |
| N6 | C9 | H32 | H33 | 121.1° | 120.0° |
| C9 | C10 | N17 | O19 | 177.4° | 179.7° |
| C9 | C10 | N17 | C18 | 178.5° | 174.5° |
| C10 | C9 | H32 | H33 | 121.0° | 120.1° |
| C9 | C10 | N17 | H36 | 1.5° | 5.6° |
| C11 | C5 | C7 | C13 | 1.6° | 0.5° |
| C5 | C11 | C18 | H34 | 180.0° | 179.8° |
| C5 | C11 | C18 | N17 | 177.2° | 179.8° |
| C5 | C11 | C18 | C22 | 3.2° | 0.2° |
| C11 | C5 | N2 | C23 | 0.1° | 0.1° |
| C8 | C12 | C20 | C26 | 179.0° | 180.0° |
| C12 | C8 | C25 | C27 | 1.4° | 0.7° |
| C8 | C12 | C20 | C28 | 0.6° | 0.1° |
| C8 | C12 | C20 | C29 | 179.7° | 179.8° |
| C8 | C12 | C26 | C30 | 179.6° | 179.9° |
| C12 | C8 | C25 | H47 | 178.6° | 179.8° |
| C8 | C12 | C26 | H48 | 0.4° | 0.3° |
| C7 | C13 | C22 | H35 | 180.0° | 179.5° |
| C7 | C13 | C22 | C18 | 1.6° | 0.5° |
| C13 | C7 | N3 | C24 | 0.2° | 0.6° |
| C7 | C13 | C22 | H40 | 178.4° | 179.5° |
| O14 | C1 | N2 | C23 | 1.2° | 0.1° |
| O14 | C1 | N3 | C24 | 0.7° | 0.0° |
| O15 | S4 | O16 | C21 | 123.4° | 131.6° |
| O15 | S4 | C21 | H37 | 59.6° | 180.0° |
| O15 | S4 | C21 | H39 | 179.6° | 60.0° |
| O15 | S4 | C21 | H38 | 60.4° | 60.0° |
| O16 | S4 | C21 | H37 | 61.9° | 43.2° |
| O16 | S4 | C21 | H39 | 58.1° | 76.8° |
| O16 | S4 | C21 | H38 | 178.1° | 163.3° |
| C10 | N17 | C18 | C11 | 2.8° | 33.4° |
| C10 | N17 | C18 | H36 | 180.0° | 180.0° |
| C10 | N17 | C18 | C22 | 177.0° | 146.6° |
| N17 | C10 | C9 | H32 | 53.8° | 60.1° |
| N17 | C10 | C9 | H33 | 66.9° | 60.0° |
| C11 | C18 | N17 | C22 | 174.3° | 180.0° |
| C11 | C18 | C22 | C13 | 3.7° | 0.0° |
| C11 | C18 | C22 | H40 | 176.3° | 179.9° |
| C11 | C18 | N17 | H36 | 177.2° | 146.7° |
| C18 | N17 | C10 | O19 | 4.1° | 5.3° |
| N17 | C18 | C22 | C13 | 178.1° | 180.0° |
| N17 | C18 | C11 | H34 | 2.8° | 0.0° |
| N17 | C18 | C22 | H40 | 1.9° | 0.1° |
| O19 | C10 | C9 | H32 | 123.5° | 119.7° |
| O19 | C10 | C9 | H33 | 115.8° | 120.2° |
| O19 | C10 | N17 | H36 | 175.9° | 174.7° |
| C20 | C12 | C8 | C25 | 1.5° | 0.4° |
| C12 | C20 | C28 | C29 | 179.7° | 179.7° |
| C12 | C20 | C28 | C27 | 0.3° | 0.3° |
| C20 | C12 | C26 | C30 | 0.7° | 0.0° |
| C12 | C20 | C29 | C31 | 0.4° | 0.3° |
| C20 | C12 | C26 | H48 | 179.3° | 179.7° |
| C12 | C20 | C28 | H50 | 179.7° | 179.8° |
| C12 | C20 | C29 | H51 | 179.6° | 179.7° |
| S4 | C21 | H37 | H39 | 120.0° | 120.0° |
| S4 | C21 | H37 | H38 | 120.0° | 120.0° |
| S4 | C21 | H39 | H38 | 120.0° | 120.0° |
| C13 | C22 | C18 | H40 | 180.0° | 179.9° |
| C22 | C18 | C11 | H34 | 176.8° | 180.0° |
| C18 | C22 | C13 | H35 | 178.4° | 180.0° |
| C22 | C18 | N17 | H36 | 2.9° | 33.4° |
| N2 | C23 | H41 | H43 | 120.0° | 120.0° |
| N2 | C23 | H41 | H42 | 120.0° | 120.0° |
| N2 | C23 | H43 | H42 | 120.0° | 119.9° |
| N3 | C24 | H45 | H44 | 120.0° | 120.1° |
| N3 | C24 | H45 | H46 | 120.0° | 120.0° |
| N3 | C24 | H44 | H46 | 120.0° | 120.0° |
| C25 | C8 | C12 | C26 | 179.6° | 179.6° |
| C8 | C25 | C27 | H47 | 180.0° | 179.5° |
| C8 | C25 | C27 | C28 | 0.5° | 0.5° |
| C8 | C25 | C27 | H49 | 179.5° | 180.0° |
| C26 | C12 | C20 | C28 | 179.6° | 179.9° |
| C26 | C12 | C20 | C29 | 0.7° | 0.2° |
| C12 | C26 | C30 | H48 | 180.0° | 179.6° |
| C12 | C26 | C30 | C31 | 0.3° | 0.3° |
| C12 | C26 | C30 | H52 | 179.7° | 179.6° |
| C25 | C27 | C28 | C20 | 0.3° | 0.0° |
| C25 | C27 | C28 | H49 | 180.0° | 179.4° |
| C25 | C27 | C28 | H50 | 179.7° | 179.9° |
| C20 | C28 | C27 | H50 | 180.0° | 180.0° |
| C28 | C20 | C29 | C31 | 179.9° | 180.0° |
| C20 | C28 | C27 | H49 | 179.7° | 179.5° |
| C28 | C20 | C29 | H51 | 0.1° | 0.0° |
| C27 | C28 | C20 | C29 | 179.4° | 180.0° |
| C28 | C27 | C25 | H47 | 179.5° | 180.0° |
| C20 | C29 | C31 | H51 | 180.0° | 180.0° |
| C20 | C29 | C31 | C30 | 0.0° | 0.0° |
| C29 | C20 | C28 | H50 | 0.6° | 0.1° |
| C20 | C29 | C31 | H53 | 180.0° | 179.9° |
| C26 | C30 | C31 | C29 | 0.0° | 0.3° |
| C26 | C30 | C31 | H52 | 180.0° | 180.0° |
| C26 | C30 | C31 | H53 | 180.0° | 179.6° |
| C29 | C31 | C30 | H53 | 180.0° | 179.9° |
| C29 | C31 | C30 | H52 | 180.0° | 179.7° |
| C31 | C30 | C26 | H48 | 179.7° | 180.0° |
| C30 | C31 | C29 | H51 | 180.0° | 180.0° |
| H35 | C13 | C22 | H40 | 1.6° | 0.1° |
| H37 | C21 | H39 | H38 | 120.0° | 120.0° |
| H41 | C23 | H43 | H42 | 120.0° | 120.1° |
| H45 | C24 | H44 | H46 | 120.0° | 119.9° |
| H47 | C25 | C27 | H49 | 0.6° | 0.5° |
| H48 | C26 | C30 | H52 | 0.3° | 0.0° |
| H49 | C27 | C28 | H50 | 0.3° | 0.5° |
| H51 | C29 | C31 | H53 | 0.0° | 0.0° |
| H52 | C30 | C31 | H53 | 0.1° | 0.4° |
