QZ3
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C15 | C11 | sing | 1.43Å | 1.40Å | |
| C15 | N16 | trip | 1.14Å | 1.16Å | |
| C18 | C19 | sing | 1.37Å | 1.38Å | Aromatic |
| C18 | C17 | doub | 1.40Å | 1.38Å | Aromatic |
| C22 | C21 | doub | 1.37Å | 1.38Å | Aromatic |
| C22 | C17 | sing | 1.40Å | 1.38Å | Aromatic |
| C19 | C20 | doub | 1.39Å | 1.38Å | Aromatic |
| C21 | C20 | sing | 1.39Å | 1.38Å | Aromatic |
| C4 | C5 | sing | 1.39Å | 1.37Å | Aromatic |
| C4 | C3 | doub | 1.38Å | 1.37Å | Aromatic |
| C17 | C10 | sing | 1.47Å | 1.47Å | |
| C6 | C5 | doub | 1.41Å | 1.37Å | Aromatic |
| C6 | C7 | sing | 1.40Å | 1.38Å | Aromatic |
| C6 | C10 | sing | 1.47Å | 1.46Å | |
| C5 | N14 | sing | 1.37Å | 1.38Å | |
| C20 | N23 | sing | 1.39Å | 1.45Å | |
| C3 | C2 | sing | 1.51Å | 1.50Å | |
| C3 | N8 | sing | 1.32Å | 1.34Å | Aromatic |
| C7 | C9 | sing | 1.51Å | 1.49Å | |
| C7 | N8 | doub | 1.32Å | 1.34Å | Aromatic |
| C11 | C10 | doub | 1.40Å | 1.35Å | |
| C11 | C12 | sing | 1.46Å | 1.48Å | |
| C12 | N14 | sing | 1.34Å | 1.36Å | |
| C12 | O13 | doub | 1.22Å | 1.23Å | |
| C1 | C2 | sing | 1.53Å | 1.50Å | |
| C27 | S24 | sing | 1.81Å | 1.78Å | |
| N23 | S24 | sing | 1.66Å | 1.75Å | |
| O25 | S24 | doub | 1.42Å | 1.45Å | |
| O26 | S24 | doub | 1.42Å | 1.46Å | |
| C18 | H18 | sing | 1.08Å | 1.08Å | |
| C19 | H19 | sing | 1.08Å | 1.08Å | |
| C22 | H22 | sing | 1.08Å | 1.08Å | |
| C21 | H21 | sing | 1.08Å | 1.08Å | |
| C4 | H4 | sing | 1.08Å | 1.08Å | |
| N14 | H14 | sing | 0.97Å | 1.00Å | |
| N23 | H23 | sing | 0.97Å | 1.00Å | |
| C2 | H21C | sing | 1.09Å | 1.10Å | |
| C2 | H22C | sing | 1.09Å | 1.10Å | |
| C9 | H91C | sing | 1.09Å | 1.10Å | |
| C9 | H92C | sing | 1.09Å | 1.10Å | |
| C9 | H93C | sing | 1.09Å | 1.10Å | |
| C1 | H11C | sing | 1.09Å | 1.10Å | |
| C1 | H12C | sing | 1.09Å | 1.10Å | |
| C1 | H13C | sing | 1.09Å | 1.10Å | |
| C27 | H271 | sing | 1.09Å | 1.10Å | |
| C27 | H272 | sing | 1.09Å | 1.10Å | |
| C27 | H273 | sing | 1.09Å | 1.10Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C11 | C15 | N16 | 179.1° | 179.9° |
| C15 | C11 | C10 | 122.8° | 120.5° |
| C15 | C11 | C12 | 114.1° | 120.5° |
| C19 | C18 | C17 | 121.2° | 119.9° |
| C18 | C19 | C20 | 120.3° | 120.1° |
| C19 | C18 | H18 | 119.4° | 120.0° |
| C18 | C19 | H19 | 119.9° | 120.0° |
| C18 | C17 | C22 | 117.9° | 119.9° |
| C18 | C17 | C10 | 118.5° | 120.1° |
| C17 | C18 | H18 | 119.4° | 120.1° |
| C21 | C22 | C17 | 121.4° | 119.9° |
| C22 | C21 | C20 | 120.1° | 120.1° |
| C21 | C22 | H22 | 119.2° | 120.0° |
| C22 | C21 | H21 | 119.9° | 119.9° |
| C22 | C17 | C10 | 123.5° | 120.1° |
| C17 | C22 | H22 | 119.3° | 120.1° |
| C19 | C20 | C21 | 119.0° | 120.2° |
| C19 | C20 | N23 | 118.0° | 119.9° |
| C20 | C19 | H19 | 119.9° | 119.9° |
| C21 | C20 | N23 | 123.0° | 119.9° |
| C20 | C21 | H21 | 119.9° | 120.0° |
| C5 | C4 | C3 | 118.4° | 118.9° |
| C4 | C5 | C6 | 121.0° | 118.1° |
| C4 | C5 | N14 | 117.5° | 121.1° |
| C5 | C4 | H4 | 120.8° | 120.6° |
| C4 | C3 | C2 | 118.3° | 119.3° |
| C4 | C3 | N8 | 122.7° | 121.5° |
| C3 | C4 | H4 | 120.8° | 120.5° |
| C17 | C10 | C6 | 127.9° | 121.0° |
| C17 | C10 | C11 | 114.3° | 121.0° |
| C5 | C6 | C7 | 116.6° | 119.2° |
| C5 | C6 | C10 | 119.4° | 119.5° |
| C6 | C5 | N14 | 121.5° | 120.8° |
| C7 | C6 | C10 | 124.0° | 121.4° |
| C6 | C7 | C9 | 120.7° | 119.9° |
| C6 | C7 | N8 | 123.9° | 120.2° |
| C6 | C10 | C11 | 117.7° | 118.1° |
| C5 | N14 | C12 | 122.4° | 121.7° |
| C5 | N14 | H14 | 118.8° | 119.1° |
| C20 | N23 | S24 | 122.9° | 120.0° |
| C20 | N23 | H23 | 106.0° | 120.0° |
| C2 | C3 | N8 | 119.0° | 119.2° |
| C3 | C2 | C1 | 111.2° | 109.5° |
| C3 | C2 | H21C | 109.0° | 109.5° |
| C3 | C2 | H22C | 109.0° | 109.4° |
| C3 | N8 | C7 | 117.5° | 122.2° |
| C9 | C7 | N8 | 115.5° | 119.9° |
| C7 | C9 | H91C | 109.5° | 109.5° |
| C7 | C9 | H92C | 109.5° | 109.5° |
| C7 | C9 | H93C | 109.5° | 109.5° |
| C10 | C11 | C12 | 123.0° | 119.0° |
| C11 | C12 | N14 | 115.9° | 120.9° |
| C11 | C12 | O13 | 119.8° | 119.5° |
| N14 | C12 | O13 | 124.2° | 119.6° |
| C12 | N14 | H14 | 118.8° | 119.2° |
| C1 | C2 | H21C | 109.1° | 109.5° |
| C1 | C2 | H22C | 109.1° | 109.5° |
| C2 | C1 | H11C | 109.5° | 109.5° |
| C2 | C1 | H12C | 109.4° | 109.5° |
| C2 | C1 | H13C | 109.4° | 109.5° |
| C27 | S24 | N23 | 106.8° | 104.5° |
| C27 | S24 | O25 | 109.3° | 110.5° |
| C27 | S24 | O26 | 105.7° | 110.5° |
| S24 | C27 | H271 | 109.5° | 109.5° |
| S24 | C27 | H272 | 109.5° | 109.5° |
| S24 | C27 | H273 | 109.5° | 109.5° |
| N23 | S24 | O25 | 108.0° | 104.3° |
| N23 | S24 | O26 | 107.2° | 104.3° |
| S24 | N23 | H23 | 106.0° | 120.0° |
| O25 | S24 | O26 | 119.2° | 121.0° |
| H21C | C2 | H22C | 109.5° | 109.5° |
| H91C | C9 | H92C | 109.5° | 109.5° |
| H91C | C9 | H93C | 109.4° | 109.5° |
| H92C | C9 | H93C | 109.5° | 109.4° |
| H11C | C1 | H12C | 109.4° | 109.4° |
| H11C | C1 | H13C | 109.5° | 109.4° |
| H12C | C1 | H13C | 109.5° | 109.5° |
| H271 | C27 | H272 | 109.5° | 109.4° |
| H271 | C27 | H273 | 109.5° | 109.4° |
| H272 | C27 | H273 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C15 | C11 | C10 | C17 | 3.4° | 0.1° |
| C15 | C11 | C10 | C6 | 179.7° | 180.0° |
| C15 | C11 | C10 | C12 | 179.4° | 179.9° |
| C15 | C11 | C12 | N14 | 179.1° | 180.0° |
| C15 | C11 | C12 | O13 | 0.8° | 0.1° |
| N16 | C15 | C11 | C10 | 6.2° | 134.7° |
| N16 | C15 | C11 | C12 | 173.2° | 45.4° |
| C19 | C18 | C17 | H18 | 180.0° | 179.7° |
| C19 | C18 | C17 | C22 | 0.3° | 0.0° |
| C18 | C19 | C20 | H19 | 180.0° | 180.0° |
| C18 | C19 | C20 | C21 | 0.5° | 0.0° |
| C19 | C18 | C17 | C10 | 177.5° | 180.0° |
| C18 | C19 | C20 | N23 | 179.7° | 180.0° |
| C18 | C17 | C22 | C21 | 0.4° | 0.0° |
| C18 | C17 | C22 | C10 | 177.1° | 180.0° |
| C17 | C18 | C19 | C20 | 0.3° | 0.0° |
| C18 | C17 | C10 | C6 | 68.6° | 78.4° |
| C18 | C17 | C10 | C11 | 107.2° | 101.5° |
| C17 | C18 | C19 | H19 | 179.7° | 180.0° |
| C18 | C17 | C22 | H22 | 179.5° | 180.0° |
| C21 | C22 | C17 | H22 | 180.0° | 180.0° |
| C22 | C21 | C20 | C19 | 0.7° | 0.0° |
| C22 | C21 | C20 | H21 | 180.0° | 180.0° |
| C21 | C22 | C17 | C10 | 177.5° | 180.0° |
| C22 | C21 | C20 | N23 | 179.5° | 180.0° |
| C17 | C22 | C21 | C20 | 0.6° | 0.0° |
| C22 | C17 | C10 | C6 | 114.3° | 101.6° |
| C22 | C17 | C10 | C11 | 69.8° | 78.5° |
| C22 | C17 | C18 | H18 | 179.7° | 179.7° |
| C17 | C22 | C21 | H21 | 179.4° | 180.0° |
| C19 | C20 | C21 | N23 | 179.8° | 180.0° |
| C19 | C20 | N23 | S24 | 163.8° | 111.2° |
| C20 | C19 | C18 | H18 | 179.7° | 179.7° |
| C19 | C20 | C21 | H21 | 179.4° | 180.0° |
| C19 | C20 | N23 | H23 | 74.4° | 68.7° |
| C21 | C20 | N23 | S24 | 16.4° | 68.8° |
| C21 | C20 | C19 | H19 | 179.5° | 180.0° |
| C20 | C21 | C22 | H22 | 179.3° | 180.0° |
| C21 | C20 | N23 | H23 | 105.5° | 111.3° |
| C5 | C4 | C3 | H4 | 180.0° | 179.7° |
| C4 | C5 | C6 | N14 | 179.1° | 179.9° |
| C4 | C5 | C6 | C7 | 0.3° | 0.0° |
| C4 | C5 | C6 | C10 | 179.8° | 180.0° |
| C5 | C4 | C3 | C2 | 179.1° | 180.0° |
| C5 | C4 | C3 | N8 | 0.2° | 0.0° |
| C4 | C5 | N14 | C12 | 179.2° | 179.9° |
| C4 | C5 | N14 | H14 | 0.8° | 0.1° |
| C3 | C4 | C5 | C6 | 0.0° | 0.0° |
| C3 | C4 | C5 | N14 | 179.1° | 180.0° |
| C4 | C3 | C2 | N8 | 179.3° | 180.0° |
| C4 | C3 | N8 | C7 | 0.2° | 0.0° |
| C4 | C3 | C2 | C1 | 101.4° | 125.0° |
| C4 | C3 | C2 | H21C | 18.9° | 115.0° |
| C4 | C3 | C2 | H22C | 138.3° | 5.0° |
| C17 | C10 | C6 | C5 | 175.5° | 180.0° |
| C17 | C10 | C6 | C7 | 5.0° | 0.1° |
| C17 | C10 | C6 | C11 | 175.7° | 179.9° |
| C17 | C10 | C11 | C12 | 177.2° | 180.0° |
| C10 | C17 | C18 | H18 | 2.5° | 0.3° |
| C10 | C17 | C22 | H22 | 2.5° | 0.0° |
| C5 | C6 | C7 | C10 | 179.5° | 179.9° |
| C5 | C6 | C7 | C9 | 179.7° | 179.9° |
| C5 | C6 | C7 | N8 | 0.4° | 0.0° |
| C5 | C6 | C10 | C11 | 0.2° | 0.0° |
| C6 | C5 | N14 | C12 | 0.0° | 0.0° |
| C6 | C5 | C4 | H4 | 180.0° | 179.7° |
| C6 | C5 | N14 | H14 | 179.9° | 180.0° |
| C7 | C6 | C5 | N14 | 178.8° | 179.9° |
| C6 | C7 | N8 | C3 | 0.1° | 0.1° |
| C6 | C7 | C9 | N8 | 179.9° | 179.9° |
| C7 | C6 | C10 | C11 | 179.3° | 180.0° |
| C6 | C7 | C9 | H91C | 179.9° | 79.4° |
| C6 | C7 | C9 | H92C | 59.9° | 160.6° |
| C6 | C7 | C9 | H93C | 60.1° | 40.6° |
| C10 | C6 | C5 | N14 | 0.7° | 0.0° |
| C10 | C6 | C7 | C9 | 0.3° | 0.1° |
| C10 | C6 | C7 | N8 | 179.8° | 180.0° |
| C6 | C10 | C11 | C12 | 0.9° | 0.1° |
| C5 | N14 | C12 | C11 | 1.0° | 0.0° |
| C5 | N14 | C12 | H14 | 180.0° | 180.0° |
| C5 | N14 | C12 | O13 | 179.2° | 180.0° |
| N14 | C5 | C4 | H4 | 0.9° | 0.4° |
| C20 | N23 | S24 | C27 | 51.8° | 60.9° |
| C20 | N23 | S24 | H23 | 121.9° | 179.9° |
| C20 | N23 | S24 | O25 | 65.6° | 55.2° |
| C20 | N23 | S24 | O26 | 164.8° | 177.0° |
| N23 | C20 | C19 | H19 | 0.3° | 0.1° |
| N23 | C20 | C21 | H21 | 0.4° | 0.0° |
| C2 | C3 | N8 | C7 | 179.1° | 180.0° |
| C3 | C2 | C1 | H21C | 120.2° | 120.0° |
| C3 | C2 | C1 | H22C | 120.2° | 120.0° |
| C2 | C3 | C4 | H4 | 0.9° | 0.3° |
| C3 | C2 | H21C | H22C | 119.2° | 120.0° |
| C3 | C2 | C1 | H11C | 180.0° | 180.0° |
| C3 | C2 | C1 | H12C | 60.0° | 60.0° |
| C3 | C2 | C1 | H13C | 60.0° | 60.0° |
| C3 | N8 | C7 | C9 | 180.0° | 180.0° |
| N8 | C3 | C2 | C1 | 79.2° | 55.0° |
| N8 | C3 | C4 | H4 | 179.8° | 179.7° |
| N8 | C3 | C2 | H21C | 160.5° | 65.0° |
| N8 | C3 | C2 | H22C | 41.0° | 175.0° |
| C7 | C9 | H91C | H92C | 120.0° | 120.0° |
| C7 | C9 | H91C | H93C | 120.0° | 120.1° |
| C7 | C9 | H92C | H93C | 120.0° | 120.0° |
| N8 | C7 | C9 | H91C | 0.0° | 100.5° |
| N8 | C7 | C9 | H92C | 120.0° | 19.5° |
| N8 | C7 | C9 | H93C | 120.0° | 139.5° |
| C10 | C11 | C12 | N14 | 1.5° | 0.1° |
| C10 | C11 | C12 | O13 | 179.8° | 180.0° |
| C11 | C12 | N14 | O13 | 178.2° | 179.9° |
| C11 | C12 | N14 | H14 | 179.0° | 179.9° |
| O13 | C12 | N14 | H14 | 0.8° | 0.0° |
| C1 | C2 | H21C | H22C | 119.3° | 120.0° |
| C2 | C1 | H11C | H12C | 120.0° | 120.1° |
| C2 | C1 | H11C | H13C | 120.0° | 120.0° |
| C2 | C1 | H12C | H13C | 119.9° | 120.0° |
| C27 | S24 | N23 | O25 | 117.5° | 116.1° |
| C27 | S24 | N23 | O26 | 113.0° | 116.1° |
| C27 | S24 | O25 | O26 | 121.7° | 131.5° |
| C27 | S24 | N23 | H23 | 173.7° | 119.1° |
| S24 | C27 | H271 | H272 | 120.0° | 120.0° |
| S24 | C27 | H271 | H273 | 120.0° | 120.0° |
| S24 | C27 | H272 | H273 | 120.0° | 120.1° |
| N23 | S24 | O25 | O26 | 122.5° | 116.8° |
| N23 | S24 | C27 | H271 | 180.0° | 54.9° |
| N23 | S24 | C27 | H272 | 60.0° | 174.9° |
| N23 | S24 | C27 | H273 | 60.0° | 65.0° |
| O25 | S24 | N23 | H23 | 56.3° | 124.9° |
| O25 | S24 | C27 | H271 | 63.4° | 166.5° |
| O25 | S24 | C27 | H272 | 176.6° | 73.5° |
| O25 | S24 | C27 | H273 | 56.6° | 46.6° |
| O26 | S24 | N23 | H23 | 73.3° | 3.0° |
| O26 | S24 | C27 | H271 | 66.1° | 56.7° |
| O26 | S24 | C27 | H272 | 53.9° | 63.3° |
| O26 | S24 | C27 | H273 | 173.9° | 176.7° |
| H18 | C18 | C19 | H19 | 0.3° | 0.3° |
| H22 | C22 | C21 | H21 | 0.6° | 0.0° |
| H21C | C2 | C1 | H11C | 59.8° | 60.0° |
| H21C | C2 | C1 | H12C | 179.8° | 180.0° |
| H21C | C2 | C1 | H13C | 60.3° | 59.9° |
| H22C | C2 | C1 | H11C | 59.7° | 60.1° |
| H22C | C2 | C1 | H12C | 60.2° | 59.9° |
| H22C | C2 | C1 | H13C | 179.8° | 180.0° |
| H91C | C9 | H92C | H93C | 120.0° | 119.9° |
| H11C | C1 | H12C | H13C | 120.1° | 119.9° |
| H271 | C27 | H272 | H273 | 120.0° | 119.9° |
