HDT
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C22 | C17 | doub | 1.39Å | 1.40Å | Aromatic |
| C22 | C21 | sing | 1.38Å | 1.39Å | Aromatic |
| C22 | H22 | sing | 1.08Å | 1.06Å | |
| N1 | C2 | sing | 1.36Å | 1.34Å | Aromatic |
| N1 | C6 | sing | 1.37Å | 1.32Å | Aromatic |
| N1 | C9 | sing | 1.38Å | 1.35Å | Aromatic |
| C2 | C3 | doub | 1.35Å | 1.39Å | Aromatic |
| C2 | H2 | sing | 1.08Å | 1.06Å | |
| C6 | C5 | sing | 1.41Å | 1.38Å | Aromatic |
| C6 | N7 | doub | 1.33Å | 1.40Å | Aromatic |
| C5 | C4 | doub | 1.36Å | 1.40Å | Aromatic |
| C5 | H5 | sing | 1.08Å | 1.06Å | |
| C4 | C3 | sing | 1.40Å | 1.40Å | Aromatic |
| C4 | H4 | sing | 1.08Å | 1.06Å | |
| C3 | H3 | sing | 1.08Å | 1.06Å | |
| C11 | C10 | doub | 1.40Å | 1.39Å | Aromatic |
| C11 | C12 | sing | 1.38Å | 1.39Å | Aromatic |
| C11 | H11 | sing | 1.08Å | 1.06Å | |
| C10 | C9 | sing | 1.47Å | 1.50Å | Aromatic |
| C10 | N15 | sing | 1.33Å | 1.36Å | Aromatic |
| C9 | C8 | doub | 1.38Å | 1.35Å | Aromatic |
| C8 | N7 | sing | 1.33Å | 1.28Å | Aromatic |
| C8 | H8 | sing | 1.08Å | 1.06Å | |
| C12 | N13 | doub | 1.32Å | 1.34Å | Aromatic |
| C12 | H12 | sing | 1.08Å | 1.06Å | |
| C17 | C18 | sing | 1.39Å | 1.39Å | Aromatic |
| C17 | N16 | sing | 1.40Å | 1.41Å | |
| C14 | N15 | doub | 1.32Å | 1.35Å | Aromatic |
| C14 | N16 | sing | 1.39Å | 1.36Å | |
| C14 | N13 | sing | 1.32Å | 1.35Å | Aromatic |
| C18 | C19 | doub | 1.38Å | 1.40Å | Aromatic |
| C18 | H18 | sing | 1.08Å | 1.06Å | |
| C19 | C20 | sing | 1.38Å | 1.39Å | Aromatic |
| C19 | H19 | sing | 1.08Å | 1.06Å | |
| C20 | S23 | sing | 1.76Å | 1.61Å | |
| C20 | C21 | doub | 1.38Å | 1.39Å | Aromatic |
| O26 | S23 | doub | 1.42Å | 1.43Å | |
| S23 | O25 | doub | 1.42Å | 1.44Å | |
| S23 | N24 | sing | 1.66Å | 1.60Å | |
| N24 | H241 | sing | 0.97Å | 1.03Å | |
| N24 | H242 | sing | 0.97Å | 1.03Å | |
| C21 | H21 | sing | 1.08Å | 1.06Å | |
| N16 | H16 | sing | 0.97Å | 0.99Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C17 | C22 | C21 | 121.0° | 119.9° |
| C17 | C22 | H22 | 119.5° | 120.0° |
| C22 | C17 | C18 | 118.5° | 119.8° |
| C22 | C17 | N16 | 118.6° | 120.1° |
| C21 | C22 | H22 | 119.5° | 120.1° |
| C22 | C21 | C20 | 120.0° | 120.1° |
| C22 | C21 | H21 | 120.0° | 120.0° |
| C2 | N1 | C6 | 124.8° | 120.5° |
| C2 | N1 | C9 | 129.1° | 132.4° |
| N1 | C2 | C3 | 117.5° | 120.6° |
| N1 | C2 | H2 | 121.3° | 119.7° |
| C6 | N1 | C9 | 106.1° | 107.0° |
| N1 | C6 | C5 | 121.6° | 119.6° |
| N1 | C6 | N7 | 108.8° | 108.4° |
| N1 | C9 | C10 | 124.4° | 126.7° |
| N1 | C9 | C8 | 108.8° | 106.5° |
| C3 | C2 | H2 | 121.3° | 119.7° |
| C2 | C3 | C4 | 118.5° | 120.2° |
| C2 | C3 | H3 | 120.8° | 119.9° |
| C5 | C6 | N7 | 129.6° | 132.0° |
| C6 | C5 | C4 | 115.4° | 119.4° |
| C6 | C5 | H5 | 122.3° | 120.3° |
| C6 | N7 | C8 | 106.9° | 109.7° |
| C4 | C5 | H5 | 122.3° | 120.3° |
| C5 | C4 | C3 | 122.2° | 119.6° |
| C5 | C4 | H4 | 118.9° | 120.2° |
| C3 | C4 | H4 | 118.9° | 120.2° |
| C4 | C3 | H3 | 120.7° | 119.9° |
| C10 | C11 | C12 | 117.9° | 118.4° |
| C10 | C11 | H11 | 121.0° | 120.7° |
| C11 | C10 | C9 | 119.9° | 120.6° |
| C11 | C10 | N15 | 120.0° | 118.8° |
| C12 | C11 | H11 | 121.0° | 120.8° |
| C11 | C12 | N13 | 119.9° | 119.4° |
| C11 | C12 | H12 | 120.1° | 120.3° |
| C9 | C10 | N15 | 120.1° | 120.6° |
| C10 | C9 | C8 | 126.9° | 126.7° |
| C10 | N15 | C14 | 121.1° | 120.6° |
| C9 | C8 | N7 | 109.4° | 108.3° |
| C9 | C8 | H8 | 125.3° | 125.8° |
| N7 | C8 | H8 | 125.3° | 125.9° |
| N13 | C12 | H12 | 120.0° | 120.3° |
| C12 | N13 | C14 | 122.2° | 121.1° |
| C18 | C17 | N16 | 122.6° | 120.1° |
| C17 | C18 | C19 | 120.5° | 120.0° |
| C17 | C18 | H18 | 119.7° | 120.0° |
| C17 | N16 | C14 | 131.4° | 120.0° |
| C17 | N16 | H16 | 114.3° | 120.0° |
| N15 | C14 | N16 | 124.0° | 119.1° |
| N15 | C14 | N13 | 118.8° | 121.7° |
| N16 | C14 | N13 | 117.1° | 119.1° |
| C14 | N16 | H16 | 114.3° | 120.0° |
| C19 | C18 | H18 | 119.7° | 120.0° |
| C18 | C19 | C20 | 120.6° | 120.1° |
| C18 | C19 | H19 | 119.7° | 120.0° |
| C20 | C19 | H19 | 119.7° | 119.9° |
| C19 | C20 | S23 | 120.4° | 120.0° |
| C19 | C20 | C21 | 119.3° | 120.1° |
| S23 | C20 | C21 | 120.3° | 119.9° |
| C20 | S23 | O26 | 107.3° | 105.8° |
| C20 | S23 | O25 | 110.7° | 105.8° |
| C20 | S23 | N24 | 110.8° | 107.4° |
| C20 | C21 | H21 | 120.0° | 119.9° |
| O26 | S23 | O25 | 109.4° | 125.4° |
| O26 | S23 | N24 | 108.9° | 105.8° |
| O25 | S23 | N24 | 109.7° | 105.7° |
| S23 | N24 | H241 | 109.5° | 120.0° |
| S23 | N24 | H242 | 109.5° | 120.0° |
| H241 | N24 | H242 | 109.5° | 120.0° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C17 | C22 | C21 | H22 | 180.0° | 179.9° |
| C22 | C17 | C18 | N16 | 173.4° | 180.0° |
| C22 | C17 | N16 | C14 | 172.3° | 146.3° |
| C22 | C17 | C18 | C19 | 3.0° | 0.0° |
| C22 | C17 | C18 | H18 | 176.9° | 180.0° |
| C17 | C22 | C21 | C20 | 1.4° | 0.4° |
| C17 | C22 | C21 | H21 | 178.6° | 180.0° |
| C22 | C17 | N16 | H16 | 7.7° | 33.7° |
| C21 | C22 | C17 | C18 | 3.2° | 0.2° |
| C21 | C22 | C17 | N16 | 176.8° | 179.8° |
| C22 | C21 | C20 | C19 | 0.5° | 0.5° |
| C22 | C21 | C20 | S23 | 178.9° | 179.8° |
| C22 | C21 | C20 | H21 | 180.0° | 179.5° |
| H22 | C22 | C17 | C18 | 176.8° | 179.9° |
| H22 | C22 | C17 | N16 | 3.2° | 0.1° |
| H22 | C22 | C21 | C20 | 178.6° | 179.6° |
| H22 | C22 | C21 | H21 | 1.5° | 0.1° |
| C2 | N1 | C6 | C9 | 179.6° | 179.3° |
| N1 | C2 | C3 | H2 | 180.0° | 179.7° |
| C2 | N1 | C6 | C5 | 0.3° | 0.6° |
| C2 | N1 | C6 | N7 | 179.9° | 179.7° |
| N1 | C2 | C3 | C4 | 0.2° | 0.4° |
| N1 | C2 | C3 | H3 | 179.8° | 179.7° |
| C2 | N1 | C9 | C10 | 0.6° | 0.7° |
| C2 | N1 | C9 | C8 | 180.0° | 179.5° |
| C6 | N1 | C2 | C3 | 0.1° | 0.6° |
| C6 | N1 | C2 | H2 | 179.8° | 179.7° |
| N1 | C6 | C5 | N7 | 179.5° | 179.6° |
| N1 | C6 | C5 | C4 | 0.1° | 0.3° |
| N1 | C6 | C5 | H5 | 179.8° | 179.7° |
| C6 | N1 | C9 | C10 | 179.9° | 179.9° |
| C6 | N1 | C9 | C8 | 0.5° | 0.4° |
| N1 | C6 | N7 | C8 | 0.4° | 0.3° |
| C9 | N1 | C2 | C3 | 179.6° | 179.7° |
| C9 | N1 | C2 | H2 | 0.4° | 0.6° |
| C9 | N1 | C6 | C5 | 179.9° | 179.9° |
| C9 | N1 | C6 | N7 | 0.6° | 0.5° |
| N1 | C9 | C10 | C11 | 152.2° | 40.0° |
| N1 | C9 | C10 | C8 | 179.3° | 179.7° |
| N1 | C9 | C10 | N15 | 27.0° | 140.4° |
| N1 | C9 | C8 | N7 | 0.2° | 0.2° |
| N1 | C9 | C8 | H8 | 179.8° | 179.8° |
| C2 | C3 | C4 | C5 | 0.3° | 0.1° |
| C2 | C3 | C4 | H3 | 180.0° | 179.9° |
| C2 | C3 | C4 | H4 | 179.7° | 179.9° |
| H2 | C2 | C3 | C4 | 179.9° | 179.9° |
| H2 | C2 | C3 | H3 | 0.1° | 0.1° |
| C6 | C5 | C4 | H5 | 180.0° | 180.0° |
| C6 | C5 | C4 | C3 | 0.2° | 0.0° |
| C6 | C5 | C4 | H4 | 179.8° | 180.0° |
| C5 | C6 | N7 | C8 | 180.0° | 180.0° |
| N7 | C6 | C5 | C4 | 179.6° | 179.9° |
| N7 | C6 | C5 | H5 | 0.4° | 0.1° |
| C6 | N7 | C8 | C9 | 0.1° | 0.1° |
| C6 | N7 | C8 | H8 | 179.9° | 179.9° |
| C5 | C4 | C3 | H4 | 180.0° | 180.0° |
| C5 | C4 | C3 | H3 | 179.7° | 179.9° |
| H5 | C5 | C4 | C3 | 179.9° | 180.0° |
| H5 | C5 | C4 | H4 | 0.1° | 0.0° |
| H4 | C4 | C3 | H3 | 0.3° | 0.0° |
| C10 | C11 | C12 | H11 | 180.0° | 179.9° |
| C11 | C10 | C9 | N15 | 179.2° | 179.6° |
| C11 | C10 | C9 | C8 | 27.1° | 140.2° |
| C10 | C11 | C12 | N13 | 0.7° | 0.1° |
| C10 | C11 | C12 | H12 | 179.3° | 180.0° |
| C11 | C10 | N15 | C14 | 1.2° | 0.7° |
| C12 | C11 | C10 | C9 | 179.9° | 180.0° |
| C12 | C11 | C10 | N15 | 0.9° | 0.4° |
| C11 | C12 | N13 | H12 | 180.0° | 179.9° |
| C11 | C12 | N13 | C14 | 0.8° | 0.1° |
| H11 | C11 | C10 | C9 | 0.1° | 0.1° |
| H11 | C11 | C10 | N15 | 179.1° | 179.7° |
| H11 | C11 | C12 | N13 | 179.3° | 180.0° |
| H11 | C11 | C12 | H12 | 0.7° | 0.1° |
| C10 | C9 | C8 | N7 | 179.6° | 179.9° |
| C10 | C9 | C8 | H8 | 0.4° | 0.1° |
| C9 | C10 | N15 | C14 | 179.6° | 179.7° |
| N15 | C10 | C9 | C8 | 153.8° | 39.3° |
| C10 | N15 | C14 | N16 | 178.0° | 179.7° |
| C10 | N15 | C14 | N13 | 1.2° | 0.7° |
| C9 | C8 | N7 | H8 | 180.0° | 180.0° |
| C12 | N13 | C14 | N15 | 1.1° | 0.4° |
| C12 | N13 | C14 | N16 | 178.0° | 180.0° |
| H12 | C12 | N13 | C14 | 179.2° | 180.0° |
| C18 | C17 | N16 | C14 | 14.4° | 33.7° |
| C17 | C18 | C19 | H18 | 180.0° | 179.9° |
| C17 | C18 | C19 | C20 | 1.2° | 0.0° |
| C17 | C18 | C19 | H19 | 178.8° | 180.0° |
| C18 | C17 | N16 | H16 | 165.6° | 146.3° |
| C17 | N16 | C14 | N15 | 7.7° | 174.8° |
| C17 | N16 | C14 | H16 | 180.0° | 180.0° |
| C17 | N16 | C14 | N13 | 175.5° | 5.6° |
| N16 | C17 | C18 | C19 | 176.4° | 180.0° |
| N16 | C17 | C18 | H18 | 3.6° | 0.0° |
| N15 | C14 | N16 | N13 | 176.8° | 179.6° |
| N15 | C14 | N16 | H16 | 172.3° | 5.2° |
| N13 | C14 | N16 | H16 | 4.5° | 174.4° |
| C18 | C19 | C20 | H19 | 180.0° | 180.0° |
| C18 | C19 | C20 | S23 | 179.0° | 180.0° |
| C18 | C19 | C20 | C21 | 0.7° | 0.2° |
| H18 | C18 | C19 | C20 | 178.8° | 180.0° |
| H18 | C18 | C19 | H19 | 1.2° | 0.0° |
| C19 | C20 | S23 | C21 | 178.3° | 179.7° |
| C19 | C20 | S23 | O26 | 87.8° | 22.6° |
| C19 | C20 | S23 | O25 | 153.0° | 157.4° |
| C19 | C20 | S23 | N24 | 31.1° | 90.0° |
| C19 | C20 | C21 | H21 | 179.5° | 180.0° |
| H19 | C19 | C20 | S23 | 1.0° | 0.0° |
| H19 | C19 | C20 | C21 | 179.3° | 179.8° |
| C20 | S23 | O26 | O25 | 120.1° | 123.2° |
| C20 | S23 | O26 | N24 | 120.0° | 113.8° |
| C20 | S23 | O25 | N24 | 122.6° | 113.8° |
| C20 | S23 | N24 | H241 | 91.9° | 180.0° |
| C20 | S23 | N24 | H242 | 148.0° | 0.4° |
| S23 | C20 | C21 | H21 | 1.1° | 0.3° |
| C21 | C20 | S23 | O26 | 90.6° | 157.2° |
| C21 | C20 | S23 | O25 | 28.7° | 22.3° |
| C21 | C20 | S23 | N24 | 150.6° | 90.2° |
| O26 | S23 | O25 | N24 | 119.5° | 123.1° |
| O26 | S23 | N24 | H241 | 150.3° | 67.4° |
| O26 | S23 | N24 | H242 | 30.3° | 112.2° |
| O25 | S23 | N24 | H241 | 30.6° | 67.4° |
| O25 | S23 | N24 | H242 | 89.4° | 113.0° |
| S23 | N24 | H241 | H242 | 120.0° | 179.6° |
