Z59
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| N2 | C1 | sing | 1.35Å | 1.39Å | |
| C1 | O11 | doub | 1.21Å | 1.28Å | |
| C1 | C3 | sing | 1.51Å | 1.60Å | |
| C5 | N2 | sing | 1.47Å | 1.46Å | |
| C20 | N2 | sing | 1.47Å | 1.48Å | |
| C3 | C4 | sing | 1.53Å | 1.51Å | |
| C3 | O17 | sing | 1.43Å | 1.43Å | |
| C3 | H3 | sing | 1.09Å | 1.10Å | |
| C4 | O19 | sing | 1.43Å | 1.47Å | |
| C4 | C6 | sing | 1.51Å | 1.57Å | |
| C4 | H4 | sing | 1.09Å | 1.10Å | |
| C23 | C5 | sing | 1.54Å | 1.55Å | |
| C5 | C7 | sing | 1.51Å | 1.53Å | |
| C5 | H5 | sing | 1.09Å | 1.10Å | |
| O14 | C6 | doub | 1.21Å | 1.24Å | |
| C6 | N8 | sing | 1.35Å | 1.40Å | |
| C12 | C7 | doub | 1.38Å | 1.42Å | Aromatic |
| C7 | C24 | sing | 1.38Å | 1.43Å | Aromatic |
| N8 | C18 | sing | 1.46Å | 1.56Å | |
| N8 | HN8 | sing | 0.97Å | 1.00Å | |
| S9 | C10 | sing | 1.76Å | 1.74Å | Aromatic |
| S9 | C13 | sing | 1.76Å | 1.76Å | Aromatic |
| C18 | C10 | sing | 1.51Å | 1.57Å | |
| C10 | C15 | doub | 1.33Å | 1.46Å | Aromatic |
| C21 | C12 | sing | 1.38Å | 1.42Å | Aromatic |
| C12 | H12 | sing | 1.08Å | 1.08Å | |
| C13 | C16 | doub | 1.33Å | 1.42Å | Aromatic |
| C13 | H13 | sing | 1.08Å | 1.08Å | |
| C15 | C16 | sing | 1.38Å | 1.43Å | Aromatic |
| C15 | H15 | sing | 1.08Å | 1.08Å | |
| C16 | H16 | sing | 1.08Å | 1.08Å | |
| O17 | HO17 | sing | 0.97Å | 0.95Å | |
| C18 | H18 | sing | 1.09Å | 1.10Å | |
| C18 | H18A | sing | 1.09Å | 1.10Å | |
| O19 | HO19 | sing | 0.97Å | 0.95Å | |
| C25 | C20 | sing | 1.55Å | 1.53Å | |
| C20 | H20 | sing | 1.09Å | 1.10Å | |
| C20 | H20A | sing | 1.09Å | 1.10Å | |
| C21 | C27 | doub | 1.38Å | 1.43Å | Aromatic |
| C21 | H21 | sing | 1.08Å | 1.08Å | |
| C23 | C25 | sing | 1.55Å | 1.54Å | |
| C23 | H23 | sing | 1.09Å | 1.10Å | |
| C23 | H23A | sing | 1.09Å | 1.10Å | |
| C24 | C26 | doub | 1.38Å | 1.43Å | Aromatic |
| C24 | H24 | sing | 1.08Å | 1.08Å | |
| C25 | H25 | sing | 1.09Å | 1.10Å | |
| C25 | H25A | sing | 1.09Å | 1.10Å | |
| C27 | C26 | sing | 1.38Å | 1.43Å | Aromatic |
| C26 | H26 | sing | 1.08Å | 1.08Å | |
| C27 | H27 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| N2 | C1 | O11 | 124.8° | 120.0° |
| N2 | C1 | C3 | 113.5° | 120.0° |
| C1 | N2 | C5 | 120.2° | 125.7° |
| C1 | N2 | C20 | 128.2° | 125.6° |
| O11 | C1 | C3 | 121.7° | 120.0° |
| C1 | C3 | C4 | 105.6° | 109.4° |
| C1 | C3 | O17 | 106.4° | 109.5° |
| C1 | C3 | H3 | 113.6° | 109.5° |
| C5 | N2 | C20 | 111.6° | 108.7° |
| N2 | C5 | C23 | 104.3° | 107.3° |
| N2 | C5 | C7 | 108.4° | 109.9° |
| N2 | C5 | H5 | 115.2° | 109.9° |
| N2 | C20 | C25 | 106.7° | 104.8° |
| N2 | C20 | H20 | 110.4° | 110.4° |
| N2 | C20 | H20A | 110.4° | 110.3° |
| C4 | C3 | O17 | 108.8° | 109.5° |
| C4 | C3 | H3 | 111.4° | 109.4° |
| C3 | C4 | O19 | 105.8° | 109.5° |
| C3 | C4 | C6 | 118.2° | 109.5° |
| C3 | C4 | H4 | 109.4° | 109.5° |
| O17 | C3 | H3 | 110.7° | 109.5° |
| C3 | O17 | HO17 | 109.5° | 114.0° |
| O19 | C4 | C6 | 117.4° | 109.5° |
| O19 | C4 | H4 | 110.4° | 109.5° |
| C4 | O19 | HO19 | 109.5° | 114.0° |
| C6 | C4 | H4 | 95.1° | 109.5° |
| C4 | C6 | O14 | 117.0° | 120.0° |
| C4 | C6 | N8 | 119.2° | 120.0° |
| C23 | C5 | C7 | 114.3° | 109.9° |
| C23 | C5 | H5 | 109.5° | 110.0° |
| C5 | C23 | C25 | 105.5° | 103.0° |
| C5 | C23 | H23 | 110.8° | 110.7° |
| C5 | C23 | H23A | 110.8° | 110.7° |
| C7 | C5 | H5 | 105.4° | 109.9° |
| C5 | C7 | C12 | 118.0° | 120.0° |
| C5 | C7 | C24 | 122.9° | 120.0° |
| O14 | C6 | N8 | 123.7° | 120.0° |
| C6 | N8 | C18 | 130.7° | 120.0° |
| C6 | N8 | HN8 | 114.6° | 120.0° |
| C12 | C7 | C24 | 119.1° | 120.0° |
| C7 | C12 | C21 | 120.1° | 120.0° |
| C7 | C12 | H12 | 119.9° | 120.0° |
| C7 | C24 | C26 | 121.1° | 120.0° |
| C7 | C24 | H24 | 119.4° | 120.0° |
| C18 | N8 | HN8 | 114.7° | 120.0° |
| N8 | C18 | C10 | 108.6° | 109.5° |
| N8 | C18 | H18 | 109.8° | 109.5° |
| N8 | C18 | H18A | 109.7° | 109.5° |
| C10 | S9 | C13 | 94.7° | 91.0° |
| S9 | C10 | C18 | 117.5° | 125.2° |
| S9 | C10 | C15 | 108.5° | 109.6° |
| S9 | C13 | C16 | 110.1° | 109.6° |
| S9 | C13 | H13 | 125.0° | 125.2° |
| C18 | C10 | C15 | 133.9° | 125.2° |
| C10 | C18 | H18 | 109.7° | 109.4° |
| C10 | C18 | H18A | 109.8° | 109.5° |
| C10 | C15 | C16 | 114.1° | 114.9° |
| C10 | C15 | H15 | 123.0° | 122.5° |
| C21 | C12 | H12 | 119.9° | 120.0° |
| C12 | C21 | C27 | 120.8° | 120.0° |
| C12 | C21 | H21 | 119.6° | 120.0° |
| C16 | C13 | H13 | 125.0° | 125.2° |
| C13 | C16 | C15 | 112.7° | 114.9° |
| C13 | C16 | H16 | 123.7° | 122.5° |
| C16 | C15 | H15 | 123.0° | 122.5° |
| C15 | C16 | H16 | 123.6° | 122.5° |
| H18 | C18 | H18A | 109.2° | 109.4° |
| C25 | C20 | H20 | 110.4° | 110.4° |
| C25 | C20 | H20A | 110.4° | 110.4° |
| C20 | C25 | C23 | 104.1° | 101.5° |
| C20 | C25 | H25 | 111.3° | 111.0° |
| C20 | C25 | H25A | 111.3° | 111.0° |
| H20 | C20 | H20A | 108.5° | 110.4° |
| C27 | C21 | H21 | 119.6° | 120.1° |
| C21 | C27 | C26 | 119.8° | 120.0° |
| C21 | C27 | H27 | 120.1° | 120.0° |
| C25 | C23 | H23 | 110.8° | 110.8° |
| C25 | C23 | H23A | 110.8° | 110.6° |
| C23 | C25 | H25 | 111.3° | 111.0° |
| C23 | C25 | H25A | 111.3° | 111.0° |
| H23 | C23 | H23A | 108.1° | 110.8° |
| C26 | C24 | H24 | 119.4° | 119.9° |
| C24 | C26 | C27 | 119.0° | 120.0° |
| C24 | C26 | H26 | 120.5° | 120.0° |
| H25 | C25 | H25A | 107.6° | 110.9° |
| C27 | C26 | H26 | 120.5° | 120.0° |
| C26 | C27 | H27 | 120.1° | 120.0° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| N2 | C1 | O11 | C3 | 179.7° | 179.8° |
| C1 | N2 | C5 | C20 | 178.7° | 179.7° |
| N2 | C1 | C3 | C4 | 83.0° | 64.8° |
| N2 | C1 | C3 | O17 | 161.4° | 175.3° |
| N2 | C1 | C3 | H3 | 39.3° | 55.2° |
| C1 | N2 | C5 | C23 | 162.5° | 179.0° |
| C1 | N2 | C5 | C7 | 75.3° | 61.6° |
| C1 | N2 | C5 | H5 | 42.5° | 59.4° |
| C1 | N2 | C20 | C25 | 179.3° | 155.9° |
| C1 | N2 | C20 | H20 | 60.7° | 85.2° |
| C1 | N2 | C20 | H20A | 59.3° | 37.0° |
| O11 | C1 | N2 | C5 | 1.1° | 0.0° |
| O11 | C1 | N2 | C20 | 177.3° | 179.7° |
| O11 | C1 | C3 | C4 | 97.3° | 115.0° |
| O11 | C1 | C3 | O17 | 18.3° | 5.0° |
| O11 | C1 | C3 | H3 | 140.4° | 125.0° |
| C3 | C1 | N2 | C5 | 179.2° | 179.7° |
| C3 | C1 | N2 | C20 | 2.4° | 0.1° |
| C1 | C3 | C4 | O17 | 113.9° | 120.0° |
| C1 | C3 | C4 | H3 | 123.8° | 120.0° |
| C1 | C3 | O17 | H3 | 123.9° | 120.1° |
| C1 | C3 | C4 | O19 | 55.1° | 55.0° |
| C1 | C3 | C4 | C6 | 171.0° | 175.0° |
| C1 | C3 | C4 | H4 | 63.8° | 65.0° |
| C1 | C3 | O17 | HO17 | 7.9° | 60.0° |
| N2 | C5 | C23 | C7 | 118.3° | 119.4° |
| N2 | C5 | C23 | H5 | 123.8° | 119.5° |
| N2 | C5 | C7 | H5 | 123.9° | 121.0° |
| N2 | C5 | C7 | C12 | 141.0° | 40.3° |
| N2 | C5 | C7 | C24 | 37.4° | 140.0° |
| C5 | N2 | C20 | C25 | 0.8° | 24.4° |
| C5 | N2 | C20 | H20 | 120.8° | 94.5° |
| C5 | N2 | C20 | H20A | 119.2° | 143.3° |
| N2 | C5 | C23 | C25 | 26.7° | 22.0° |
| N2 | C5 | C23 | H23 | 93.3° | 140.6° |
| N2 | C5 | C23 | H23A | 146.7° | 96.2° |
| C20 | N2 | C5 | C23 | 16.1° | 1.3° |
| C20 | N2 | C5 | C7 | 106.1° | 118.1° |
| C20 | N2 | C5 | H5 | 136.1° | 120.9° |
| N2 | C20 | C25 | H20 | 120.0° | 118.9° |
| N2 | C20 | C25 | H20A | 120.0° | 118.8° |
| N2 | C20 | H20 | H20A | 121.1° | 122.2° |
| N2 | C20 | C25 | C23 | 17.5° | 37.2° |
| N2 | C20 | C25 | H25 | 102.5° | 155.2° |
| N2 | C20 | C25 | H25A | 137.5° | 80.9° |
| C4 | C3 | O17 | H3 | 122.7° | 120.0° |
| C3 | C4 | O19 | C6 | 134.3° | 120.0° |
| C3 | C4 | O19 | H4 | 118.3° | 120.0° |
| C3 | C4 | C6 | H4 | 115.3° | 120.0° |
| C3 | C4 | C6 | O14 | 78.1° | 115.0° |
| C3 | C4 | C6 | N8 | 99.5° | 65.0° |
| C4 | C3 | O17 | HO17 | 105.6° | 60.0° |
| C3 | C4 | O19 | HO19 | 22.7° | 60.0° |
| O17 | C3 | C4 | O19 | 58.8° | 65.0° |
| O17 | C3 | C4 | C6 | 75.1° | 55.0° |
| O17 | C3 | C4 | H4 | 177.7° | 175.0° |
| H3 | C3 | C4 | O19 | 178.9° | 175.0° |
| H3 | C3 | C4 | C6 | 47.1° | 65.0° |
| H3 | C3 | C4 | H4 | 60.1° | 55.0° |
| H3 | C3 | O17 | HO17 | 131.8° | 179.9° |
| O19 | C4 | C6 | H4 | 116.1° | 120.0° |
| O19 | C4 | C6 | O14 | 153.2° | 5.0° |
| O19 | C4 | C6 | N8 | 29.2° | 175.0° |
| C4 | C6 | O14 | N8 | 177.4° | 180.0° |
| C4 | C6 | N8 | C18 | 175.4° | 180.0° |
| C4 | C6 | N8 | HN8 | 4.6° | 0.0° |
| C6 | C4 | O19 | HO19 | 157.0° | 60.0° |
| H4 | C4 | C6 | O14 | 37.2° | 125.0° |
| H4 | C4 | C6 | N8 | 145.3° | 55.0° |
| H4 | C4 | O19 | HO19 | 95.6° | 180.0° |
| C23 | C5 | C7 | H5 | 120.2° | 121.2° |
| C23 | C5 | C7 | C12 | 103.2° | 77.5° |
| C23 | C5 | C7 | C24 | 78.5° | 102.2° |
| C5 | C23 | C25 | C20 | 27.1° | 35.5° |
| C5 | C23 | C25 | H23 | 120.0° | 118.4° |
| C5 | C23 | C25 | H23A | 120.0° | 118.3° |
| C5 | C23 | H23 | H23A | 121.6° | 123.2° |
| C5 | C23 | C25 | H25 | 92.9° | 153.6° |
| C5 | C23 | C25 | H25A | 147.1° | 82.6° |
| C5 | C7 | C12 | C24 | 178.4° | 179.7° |
| C5 | C7 | C12 | C21 | 179.9° | 179.9° |
| C5 | C7 | C12 | H12 | 0.2° | 0.1° |
| C7 | C5 | C23 | C25 | 91.6° | 141.5° |
| C7 | C5 | C23 | H23 | 148.4° | 100.0° |
| C7 | C5 | C23 | H23A | 28.4° | 23.2° |
| C5 | C7 | C24 | C26 | 179.0° | 180.0° |
| C5 | C7 | C24 | H24 | 1.0° | 0.0° |
| H5 | C5 | C7 | C12 | 17.1° | 161.3° |
| H5 | C5 | C7 | C24 | 161.3° | 19.0° |
| H5 | C5 | C23 | C25 | 150.5° | 97.4° |
| H5 | C5 | C23 | H23 | 30.5° | 21.1° |
| H5 | C5 | C23 | H23A | 89.5° | 144.4° |
| O14 | C6 | N8 | C18 | 7.2° | 0.0° |
| O14 | C6 | N8 | HN8 | 172.7° | 180.0° |
| C6 | N8 | C18 | HN8 | 180.0° | 180.0° |
| C6 | N8 | C18 | C10 | 148.6° | 180.0° |
| C6 | N8 | C18 | H18 | 91.4° | 60.0° |
| C6 | N8 | C18 | H18A | 28.6° | 60.0° |
| C7 | C12 | C21 | H12 | 180.0° | 179.9° |
| C7 | C12 | C21 | C27 | 2.0° | 0.1° |
| C7 | C12 | C21 | H21 | 178.0° | 180.0° |
| C12 | C7 | C24 | C26 | 0.7° | 0.3° |
| C12 | C7 | C24 | H24 | 179.3° | 179.7° |
| C24 | C7 | C12 | C21 | 1.7° | 0.4° |
| C24 | C7 | C12 | H12 | 178.3° | 179.7° |
| C7 | C24 | C26 | H24 | 180.0° | 180.0° |
| C7 | C24 | C26 | C27 | 0.1° | 0.0° |
| C7 | C24 | C26 | H26 | 179.9° | 180.0° |
| N8 | C18 | C10 | S9 | 27.1° | 90.0° |
| N8 | C18 | C10 | H18 | 120.0° | 120.0° |
| N8 | C18 | C10 | H18A | 120.0° | 120.1° |
| N8 | C18 | C10 | C15 | 150.2° | 89.9° |
| N8 | C18 | H18 | H18A | 120.3° | 120.0° |
| HN8 | N8 | C18 | C10 | 31.5° | 0.0° |
| HN8 | N8 | C18 | H18 | 88.5° | 120.0° |
| HN8 | N8 | C18 | H18A | 151.5° | 120.0° |
| S9 | C10 | C18 | C15 | 177.3° | 179.9° |
| C10 | S9 | C13 | C16 | 0.4° | 0.0° |
| C10 | S9 | C13 | H13 | 179.6° | 179.9° |
| S9 | C10 | C15 | C16 | 1.1° | 0.0° |
| S9 | C10 | C15 | H15 | 178.9° | 179.9° |
| S9 | C10 | C18 | H18 | 147.1° | 150.1° |
| S9 | C10 | C18 | H18A | 92.9° | 30.1° |
| C13 | S9 | C10 | C18 | 177.5° | 179.9° |
| C13 | S9 | C10 | C15 | 0.4° | 0.0° |
| S9 | C13 | C16 | H13 | 180.0° | 179.9° |
| S9 | C13 | C16 | C15 | 1.1° | 0.0° |
| S9 | C13 | C16 | H16 | 178.9° | 180.0° |
| C18 | C10 | C15 | C16 | 176.3° | 179.9° |
| C18 | C10 | C15 | H15 | 3.6° | 0.0° |
| C10 | C18 | H18 | H18A | 120.4° | 120.0° |
| C10 | C15 | C16 | C13 | 1.5° | 0.0° |
| C10 | C15 | C16 | H15 | 180.0° | 179.9° |
| C10 | C15 | C16 | H16 | 178.5° | 179.9° |
| C15 | C10 | C18 | H18 | 30.1° | 30.0° |
| C15 | C10 | C18 | H18A | 89.9° | 150.0° |
| C12 | C21 | C27 | H21 | 180.0° | 179.9° |
| C12 | C21 | C27 | C26 | 1.2° | 0.2° |
| C12 | C21 | C27 | H27 | 178.9° | 180.0° |
| H12 | C12 | C21 | C27 | 178.0° | 180.0° |
| H12 | C12 | C21 | H21 | 2.0° | 0.1° |
| C13 | C16 | C15 | H16 | 180.0° | 179.9° |
| C13 | C16 | C15 | H15 | 178.6° | 179.9° |
| H13 | C13 | C16 | C15 | 178.9° | 179.9° |
| H13 | C13 | C16 | H16 | 1.1° | 0.0° |
| H15 | C15 | C16 | H16 | 1.4° | 0.1° |
| C25 | C20 | H20 | H20A | 121.2° | 122.4° |
| C20 | C25 | C23 | H25 | 120.0° | 118.1° |
| C20 | C25 | C23 | H25A | 120.0° | 118.1° |
| C20 | C25 | C23 | H23 | 92.9° | 153.9° |
| C20 | C25 | C23 | H23A | 147.1° | 82.8° |
| C20 | C25 | H25 | H25A | 122.2° | 124.0° |
| H20 | C20 | C25 | C23 | 137.5° | 81.7° |
| H20 | C20 | C25 | H25 | 17.5° | 36.3° |
| H20 | C20 | C25 | H25A | 102.6° | 160.2° |
| H20A | C20 | C25 | C23 | 102.5° | 156.0° |
| H20A | C20 | C25 | H25 | 137.5° | 86.0° |
| H20A | C20 | C25 | H25A | 17.5° | 37.9° |
| C21 | C27 | C26 | C24 | 0.1° | 0.2° |
| C21 | C27 | C26 | H27 | 180.0° | 179.8° |
| C21 | C27 | C26 | H26 | 179.8° | 179.7° |
| H21 | C21 | C27 | C26 | 178.8° | 179.7° |
| H21 | C21 | C27 | H27 | 1.1° | 0.0° |
| C25 | C23 | H23 | H23A | 121.6° | 123.2° |
| C23 | C25 | H25 | H25A | 122.2° | 123.9° |
| H23 | C23 | C25 | H25 | 147.1° | 88.0° |
| H23 | C23 | C25 | H25A | 27.1° | 35.8° |
| H23A | C23 | C25 | H25 | 27.1° | 35.3° |
| H23A | C23 | C25 | H25A | 92.9° | 159.1° |
| C24 | C26 | C27 | H26 | 180.0° | 180.0° |
| C24 | C26 | C27 | H27 | 179.9° | 180.0° |
| H24 | C24 | C26 | C27 | 179.9° | 180.0° |
| H24 | C24 | C26 | H26 | 0.1° | 0.0° |
| H26 | C26 | C27 | H27 | 0.1° | 0.0° |
