EIZ
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C9 | C8 | doub | 1.38Å | 1.39Å | Aromatic |
| C9 | C10 | sing | 1.38Å | 1.38Å | Aromatic |
| C8 | C6 | sing | 1.40Å | 1.40Å | Aromatic |
| C10 | C11 | doub | 1.38Å | 1.38Å | Aromatic |
| S1 | C5 | sing | 1.76Å | 1.74Å | Aromatic |
| S1 | C2 | sing | 1.71Å | 1.73Å | Aromatic |
| C6 | C5 | sing | 1.48Å | 1.47Å | |
| C6 | C12 | doub | 1.40Å | 1.40Å | Aromatic |
| O25 | C24 | sing | 1.43Å | 1.43Å | |
| C11 | C12 | sing | 1.38Å | 1.39Å | Aromatic |
| C5 | C4 | doub | 1.34Å | 1.37Å | Aromatic |
| C2 | N7 | sing | 1.39Å | 1.40Å | |
| C2 | C3 | doub | 1.37Å | 1.39Å | Aromatic |
| C23 | C24 | sing | 1.53Å | 1.51Å | |
| C23 | N21 | sing | 1.46Å | 1.47Å | |
| N7 | C13 | sing | 1.35Å | 1.38Å | |
| C3 | C4 | sing | 1.40Å | 1.44Å | Aromatic |
| C3 | C20 | sing | 1.47Å | 1.47Å | |
| C20 | N21 | sing | 1.35Å | 1.35Å | |
| C20 | O22 | doub | 1.22Å | 1.24Å | |
| C13 | O14 | sing | 1.35Å | 1.36Å | |
| C13 | O15 | doub | 1.21Å | 1.21Å | |
| O14 | C16 | sing | 1.45Å | 1.50Å | |
| C19 | C16 | sing | 1.53Å | 1.52Å | |
| C16 | C18 | sing | 1.53Å | 1.53Å | |
| C16 | C17 | sing | 1.53Å | 1.52Å | |
| N7 | H27 | sing | 0.97Å | 1.00Å | |
| C8 | H28 | sing | 1.08Å | 1.08Å | |
| C9 | H29 | sing | 1.08Å | 1.08Å | |
| C10 | H30 | sing | 1.08Å | 1.08Å | |
| C11 | H31 | sing | 1.08Å | 1.08Å | |
| C12 | H32 | sing | 1.08Å | 1.08Å | |
| C17 | H33 | sing | 1.09Å | 1.10Å | |
| C17 | H34 | sing | 1.09Å | 1.10Å | |
| C17 | H35 | sing | 1.09Å | 1.10Å | |
| C18 | H36 | sing | 1.09Å | 1.10Å | |
| C18 | H37 | sing | 1.09Å | 1.10Å | |
| C18 | H38 | sing | 1.09Å | 1.10Å | |
| C19 | H40 | sing | 1.09Å | 1.10Å | |
| C19 | H41 | sing | 1.09Å | 1.10Å | |
| C19 | H39 | sing | 1.09Å | 1.10Å | |
| N21 | H42 | sing | 0.97Å | 1.00Å | |
| C23 | H44 | sing | 1.09Å | 1.10Å | |
| C23 | H43 | sing | 1.09Å | 1.10Å | |
| C24 | H46 | sing | 1.09Å | 1.10Å | |
| C24 | H45 | sing | 1.09Å | 1.10Å | |
| O25 | H47 | sing | 0.97Å | 0.95Å | |
| C4 | H26 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C8 | C9 | C10 | 120.2° | 120.2° |
| C9 | C8 | C6 | 120.9° | 119.8° |
| C9 | C8 | H28 | 119.5° | 120.1° |
| C8 | C9 | H29 | 119.9° | 119.9° |
| C9 | C10 | C11 | 119.8° | 120.3° |
| C10 | C9 | H29 | 119.9° | 119.9° |
| C9 | C10 | H30 | 120.1° | 119.9° |
| C8 | C6 | C5 | 121.6° | 120.1° |
| C8 | C6 | C12 | 118.0° | 119.7° |
| C6 | C8 | H28 | 119.6° | 120.1° |
| C10 | C11 | C12 | 120.4° | 120.2° |
| C11 | C10 | H30 | 120.1° | 119.9° |
| C10 | C11 | H31 | 119.8° | 119.9° |
| C5 | S1 | C2 | 90.1° | 92.0° |
| S1 | C5 | C6 | 122.3° | 124.9° |
| S1 | C5 | C4 | 109.2° | 110.2° |
| S1 | C2 | N7 | 123.6° | 124.8° |
| S1 | C2 | C3 | 106.6° | 110.4° |
| C5 | C6 | C12 | 120.4° | 120.2° |
| C6 | C5 | C4 | 128.4° | 124.9° |
| C6 | C12 | C11 | 120.7° | 119.8° |
| C6 | C12 | H32 | 119.6° | 120.1° |
| O25 | C24 | C23 | 113.7° | 109.4° |
| O25 | C24 | H46 | 108.4° | 109.4° |
| O25 | C24 | H45 | 108.4° | 109.5° |
| C24 | O25 | H47 | 109.5° | 114.0° |
| C12 | C11 | H31 | 119.8° | 119.9° |
| C11 | C12 | H32 | 119.7° | 120.1° |
| C5 | C4 | C3 | 109.6° | 113.7° |
| C5 | C4 | H26 | 125.2° | 123.1° |
| N7 | C2 | C3 | 129.7° | 124.8° |
| C2 | N7 | C13 | 127.7° | 119.9° |
| C2 | N7 | H27 | 116.1° | 120.0° |
| C2 | C3 | C4 | 104.4° | 113.8° |
| C2 | C3 | C20 | 123.9° | 123.2° |
| C24 | C23 | N21 | 114.0° | 109.5° |
| C24 | C23 | H44 | 108.3° | 109.5° |
| C24 | C23 | H43 | 108.4° | 109.4° |
| C23 | C24 | H46 | 108.4° | 109.5° |
| C23 | C24 | H45 | 108.4° | 109.5° |
| C23 | N21 | C20 | 124.4° | 120.0° |
| C23 | N21 | H42 | 117.8° | 120.0° |
| N21 | C23 | H44 | 108.3° | 109.5° |
| N21 | C23 | H43 | 108.3° | 109.5° |
| N7 | C13 | O14 | 110.9° | 120.0° |
| N7 | C13 | O15 | 122.7° | 120.0° |
| C13 | N7 | H27 | 116.1° | 120.0° |
| C4 | C3 | C20 | 131.3° | 123.1° |
| C3 | C4 | H26 | 125.2° | 123.2° |
| C3 | C20 | N21 | 117.5° | 120.0° |
| C3 | C20 | O22 | 119.9° | 120.0° |
| N21 | C20 | O22 | 122.5° | 120.0° |
| C20 | N21 | H42 | 117.8° | 120.0° |
| O14 | C13 | O15 | 126.4° | 120.0° |
| C13 | O14 | C16 | 124.2° | 117.0° |
| O14 | C16 | C19 | 103.7° | 109.5° |
| O14 | C16 | C18 | 119.4° | 109.5° |
| O14 | C16 | C17 | 103.8° | 109.5° |
| C19 | C16 | C18 | 108.1° | 109.5° |
| C19 | C16 | C17 | 110.9° | 109.4° |
| C16 | C19 | H40 | 109.5° | 109.5° |
| C16 | C19 | H41 | 109.4° | 109.5° |
| C16 | C19 | H39 | 109.5° | 109.5° |
| C18 | C16 | C17 | 110.5° | 109.5° |
| C16 | C18 | H36 | 109.5° | 109.5° |
| C16 | C18 | H37 | 109.5° | 109.5° |
| C16 | C18 | H38 | 109.4° | 109.5° |
| C16 | C17 | H33 | 109.5° | 109.5° |
| C16 | C17 | H34 | 109.5° | 109.5° |
| C16 | C17 | H35 | 109.5° | 109.5° |
| H33 | C17 | H34 | 109.4° | 109.5° |
| H33 | C17 | H35 | 109.5° | 109.4° |
| H34 | C17 | H35 | 109.5° | 109.5° |
| H36 | C18 | H37 | 109.4° | 109.5° |
| H36 | C18 | H38 | 109.5° | 109.5° |
| H37 | C18 | H38 | 109.5° | 109.4° |
| H40 | C19 | H41 | 109.5° | 109.4° |
| H40 | C19 | H39 | 109.5° | 109.5° |
| H41 | C19 | H39 | 109.5° | 109.5° |
| H44 | C23 | H43 | 109.5° | 109.5° |
| H46 | C24 | H45 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C8 | C9 | C10 | H29 | 180.0° | 180.0° |
| C9 | C8 | C6 | H28 | 180.0° | 180.0° |
| C8 | C9 | C10 | C11 | 0.3° | 0.1° |
| C9 | C8 | C6 | C5 | 179.9° | 180.0° |
| C9 | C8 | C6 | C12 | 0.5° | 0.2° |
| C8 | C9 | C10 | H30 | 179.8° | 179.9° |
| C10 | C9 | C8 | C6 | 0.3° | 0.0° |
| C9 | C10 | C11 | H30 | 180.0° | 179.8° |
| C9 | C10 | C11 | C12 | 0.7° | 0.4° |
| C10 | C9 | C8 | H28 | 179.7° | 180.0° |
| C9 | C10 | C11 | H31 | 179.3° | 179.9° |
| C8 | C6 | C5 | S1 | 0.5° | 179.7° |
| C8 | C6 | C5 | C12 | 179.6° | 179.8° |
| C8 | C6 | C12 | C11 | 0.0° | 0.5° |
| C8 | C6 | C5 | C4 | 179.1° | 0.3° |
| C6 | C8 | C9 | H29 | 179.7° | 180.0° |
| C8 | C6 | C12 | H32 | 180.0° | 179.8° |
| C10 | C11 | C12 | C6 | 0.6° | 0.6° |
| C10 | C11 | C12 | H31 | 180.0° | 179.7° |
| C11 | C10 | C9 | H29 | 179.8° | 180.0° |
| C10 | C11 | C12 | H32 | 179.4° | 179.7° |
| S1 | C5 | C6 | C4 | 179.6° | 179.9° |
| S1 | C5 | C6 | C12 | 179.1° | 0.0° |
| C5 | S1 | C2 | N7 | 153.3° | 180.0° |
| C5 | S1 | C2 | C3 | 28.3° | 0.0° |
| S1 | C5 | C4 | C3 | 23.2° | 0.1° |
| S1 | C5 | C4 | H26 | 156.8° | 179.9° |
| C2 | S1 | C5 | C6 | 177.7° | 180.0° |
| C2 | S1 | C5 | C4 | 2.6° | 0.0° |
| S1 | C2 | N7 | C3 | 178.1° | 180.0° |
| S1 | C2 | N7 | C13 | 156.0° | 0.0° |
| S1 | C2 | C3 | C4 | 45.0° | 0.0° |
| S1 | C2 | C3 | C20 | 128.1° | 180.0° |
| S1 | C2 | N7 | H27 | 23.9° | 179.9° |
| C5 | C6 | C12 | C11 | 179.7° | 179.7° |
| C6 | C5 | C4 | C3 | 156.5° | 180.0° |
| C5 | C6 | C8 | H28 | 0.1° | 0.0° |
| C5 | C6 | C12 | H32 | 0.4° | 0.0° |
| C6 | C5 | C4 | H26 | 23.5° | 0.1° |
| C6 | C12 | C11 | H32 | 180.0° | 179.7° |
| C12 | C6 | C5 | C4 | 1.3° | 179.9° |
| C12 | C6 | C8 | H28 | 179.5° | 179.7° |
| C6 | C12 | C11 | H31 | 179.4° | 179.7° |
| O25 | C24 | C23 | H46 | 120.6° | 119.9° |
| O25 | C24 | C23 | H45 | 120.6° | 120.0° |
| O25 | C24 | C23 | N21 | 168.7° | 65.0° |
| O25 | C24 | C23 | H44 | 70.7° | 55.0° |
| O25 | C24 | C23 | H43 | 48.0° | 175.0° |
| O25 | C24 | H46 | H45 | 118.0° | 120.0° |
| C12 | C11 | C10 | H30 | 179.3° | 179.8° |
| C5 | C4 | C3 | C2 | 44.4° | 0.0° |
| C5 | C4 | C3 | H26 | 180.0° | 179.9° |
| C5 | C4 | C3 | C20 | 128.0° | 180.0° |
| C2 | N7 | C13 | H27 | 180.0° | 179.9° |
| N7 | C2 | C3 | C4 | 136.6° | 180.0° |
| N7 | C2 | C3 | C20 | 50.2° | 0.0° |
| C2 | N7 | C13 | O14 | 127.9° | 179.9° |
| C2 | N7 | C13 | O15 | 54.0° | 0.0° |
| C3 | C2 | N7 | C13 | 25.9° | 180.0° |
| C2 | C3 | C4 | C20 | 172.4° | 180.0° |
| C2 | C3 | C20 | N21 | 149.1° | 180.0° |
| C2 | C3 | C20 | O22 | 30.7° | 0.0° |
| C3 | C2 | N7 | H27 | 154.2° | 0.1° |
| C2 | C3 | C4 | H26 | 135.5° | 179.9° |
| C24 | C23 | N21 | H44 | 120.7° | 120.0° |
| C24 | C23 | N21 | H43 | 120.7° | 119.9° |
| C24 | C23 | N21 | C20 | 179.9° | 180.0° |
| C24 | C23 | N21 | H42 | 0.1° | 0.0° |
| C24 | C23 | H44 | H43 | 118.0° | 119.9° |
| C23 | C24 | H46 | H45 | 118.1° | 120.0° |
| C23 | C24 | O25 | H47 | 180.0° | 180.0° |
| C23 | N21 | C20 | C3 | 43.0° | 180.0° |
| C23 | N21 | C20 | H42 | 180.0° | 179.9° |
| C23 | N21 | C20 | O22 | 136.8° | 0.0° |
| N21 | C23 | H44 | H43 | 117.9° | 120.1° |
| N21 | C23 | C24 | H46 | 48.1° | 175.0° |
| N21 | C23 | C24 | H45 | 70.7° | 55.0° |
| N7 | C13 | O14 | O15 | 178.0° | 180.0° |
| N7 | C13 | O14 | C16 | 115.1° | 179.9° |
| C4 | C3 | C20 | N21 | 22.0° | 0.0° |
| C4 | C3 | C20 | O22 | 158.1° | 180.0° |
| C3 | C20 | N21 | O22 | 179.9° | 180.0° |
| C3 | C20 | N21 | H42 | 137.0° | 0.1° |
| C20 | C3 | C4 | H26 | 52.1° | 0.1° |
| C20 | N21 | C23 | H44 | 59.2° | 60.0° |
| C20 | N21 | C23 | H43 | 59.4° | 60.0° |
| O22 | C20 | N21 | H42 | 43.2° | 179.9° |
| C13 | O14 | C16 | C19 | 173.1° | 180.0° |
| C13 | O14 | C16 | C18 | 66.5° | 59.9° |
| C13 | O14 | C16 | C17 | 57.1° | 60.1° |
| O14 | C13 | N7 | H27 | 52.1° | 0.1° |
| O15 | C13 | O14 | C16 | 66.8° | 0.1° |
| O15 | C13 | N7 | H27 | 126.0° | 179.9° |
| O14 | C16 | C19 | C18 | 127.7° | 120.1° |
| O14 | C16 | C19 | C17 | 110.9° | 120.0° |
| O14 | C16 | C18 | C17 | 120.3° | 120.0° |
| O14 | C16 | C17 | H33 | 180.0° | 60.0° |
| O14 | C16 | C17 | H34 | 60.0° | 180.0° |
| O14 | C16 | C17 | H35 | 60.0° | 59.9° |
| O14 | C16 | C18 | H36 | 180.0° | 60.0° |
| O14 | C16 | C18 | H37 | 60.0° | 180.0° |
| O14 | C16 | C18 | H38 | 60.0° | 60.0° |
| O14 | C16 | C19 | H40 | 180.0° | 60.0° |
| O14 | C16 | C19 | H41 | 60.0° | 179.9° |
| O14 | C16 | C19 | H39 | 60.0° | 60.1° |
| C19 | C16 | C18 | C17 | 121.6° | 120.0° |
| C19 | C16 | C17 | H33 | 69.1° | 180.0° |
| C19 | C16 | C17 | H34 | 50.8° | 60.0° |
| C19 | C16 | C17 | H35 | 170.9° | 60.0° |
| C19 | C16 | C18 | H36 | 61.9° | 60.0° |
| C19 | C16 | C18 | H37 | 178.1° | 60.0° |
| C19 | C16 | C18 | H38 | 58.1° | 179.9° |
| C16 | C19 | H40 | H41 | 120.0° | 120.0° |
| C16 | C19 | H40 | H39 | 120.0° | 120.0° |
| C16 | C19 | H41 | H39 | 120.0° | 120.0° |
| C18 | C16 | C17 | H33 | 50.8° | 60.0° |
| C18 | C16 | C17 | H34 | 170.8° | 60.0° |
| C18 | C16 | C17 | H35 | 69.2° | 180.0° |
| C16 | C18 | H36 | H37 | 120.0° | 120.0° |
| C16 | C18 | H36 | H38 | 120.0° | 120.0° |
| C16 | C18 | H37 | H38 | 120.0° | 120.0° |
| C18 | C16 | C19 | H40 | 52.3° | 180.0° |
| C18 | C16 | C19 | H41 | 67.7° | 60.0° |
| C18 | C16 | C19 | H39 | 172.3° | 60.0° |
| C16 | C17 | H33 | H34 | 120.0° | 120.1° |
| C16 | C17 | H33 | H35 | 120.1° | 120.0° |
| C16 | C17 | H34 | H35 | 120.0° | 120.1° |
| C17 | C16 | C18 | H36 | 59.7° | 180.0° |
| C17 | C16 | C18 | H37 | 60.3° | 60.0° |
| C17 | C16 | C18 | H38 | 179.7° | 60.0° |
| C17 | C16 | C19 | H40 | 69.0° | 60.0° |
| C17 | C16 | C19 | H41 | 170.9° | 60.0° |
| C17 | C16 | C19 | H39 | 51.0° | 180.0° |
| H28 | C8 | C9 | H29 | 0.3° | 0.0° |
| H29 | C9 | C10 | H30 | 0.2° | 0.1° |
| H30 | C10 | C11 | H31 | 0.7° | 0.1° |
| H31 | C11 | C12 | H32 | 0.6° | 0.0° |
| H33 | C17 | H34 | H35 | 120.0° | 119.9° |
| H36 | C18 | H37 | H38 | 120.0° | 120.0° |
| H40 | C19 | H41 | H39 | 120.0° | 120.0° |
| H42 | N21 | C23 | H44 | 120.8° | 120.1° |
| H42 | N21 | C23 | H43 | 120.6° | 119.9° |
| H44 | C23 | C24 | H46 | 168.7° | 64.9° |
| H44 | C23 | C24 | H45 | 50.0° | 175.1° |
| H43 | C23 | C24 | H46 | 72.6° | 55.0° |
| H43 | C23 | C24 | H45 | 168.7° | 65.0° |
| H46 | C24 | O25 | H47 | 59.4° | 60.0° |
| H45 | C24 | O25 | H47 | 59.3° | 60.0° |
