D58
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| N4 | C10 | sing | 1.35Å | 1.37Å | |
| C10 | O1 | doub | 1.22Å | 1.22Å | |
| C10 | C9 | sing | 1.47Å | 1.47Å | |
| C8 | C9 | doub | 1.39Å | 1.38Å | Aromatic |
| C8 | N3 | sing | 1.32Å | 1.34Å | Aromatic |
| C9 | C11 | sing | 1.42Å | 1.38Å | Aromatic |
| N3 | C7 | doub | 1.32Å | 1.34Å | Aromatic |
| C11 | S1 | sing | 1.76Å | 1.72Å | Aromatic |
| C11 | C14 | doub | 1.40Å | 1.40Å | Aromatic |
| C7 | C14 | sing | 1.42Å | 1.40Å | Aromatic |
| C7 | N2 | sing | 1.38Å | 1.42Å | |
| S1 | C12 | sing | 1.75Å | 1.72Å | Aromatic |
| C14 | C13 | sing | 1.45Å | 1.42Å | Aromatic |
| C5 | C4 | sing | 1.53Å | 1.53Å | |
| C5 | C6 | sing | 1.53Å | 1.52Å | |
| N2 | C6 | sing | 1.47Å | 1.47Å | |
| C4 | C3 | sing | 1.53Å | 1.52Å | |
| C6 | C2 | sing | 1.53Å | 1.53Å | |
| C13 | C12 | doub | 1.33Å | 1.38Å | Aromatic |
| C12 | C15 | sing | 1.48Å | 1.45Å | |
| C3 | N1 | sing | 1.47Å | 1.50Å | |
| C20 | C15 | doub | 1.40Å | 1.38Å | Aromatic |
| C20 | C19 | sing | 1.38Å | 1.38Å | Aromatic |
| C15 | C16 | sing | 1.40Å | 1.39Å | Aromatic |
| C2 | N1 | sing | 1.47Å | 1.51Å | |
| C2 | C1 | sing | 1.53Å | 1.52Å | |
| C19 | C18 | doub | 1.38Å | 1.38Å | Aromatic |
| C16 | C17 | doub | 1.38Å | 1.38Å | Aromatic |
| C18 | C17 | sing | 1.38Å | 1.38Å | Aromatic |
| C1 | H1 | sing | 1.09Å | 1.10Å | |
| C1 | H2 | sing | 1.09Å | 1.10Å | |
| C1 | H3 | sing | 1.09Å | 1.10Å | |
| C2 | H4 | sing | 1.09Å | 1.10Å | |
| C3 | H5 | sing | 1.09Å | 1.10Å | |
| C3 | H6 | sing | 1.09Å | 1.10Å | |
| C8 | H7 | sing | 1.08Å | 1.08Å | |
| C13 | H8 | sing | 1.08Å | 1.08Å | |
| C16 | H9 | sing | 1.08Å | 1.08Å | |
| C19 | H10 | sing | 1.08Å | 1.08Å | |
| C20 | H11 | sing | 1.08Å | 1.08Å | |
| N1 | H12 | sing | 1.01Å | 1.00Å | |
| C4 | H14 | sing | 1.09Å | 1.10Å | |
| C4 | H15 | sing | 1.09Å | 1.10Å | |
| C5 | H16 | sing | 1.09Å | 1.10Å | |
| C5 | H17 | sing | 1.09Å | 1.10Å | |
| C6 | H18 | sing | 1.09Å | 1.10Å | |
| N2 | H19 | sing | 0.97Å | 1.00Å | |
| N4 | H20 | sing | 0.97Å | 1.00Å | |
| N4 | H21 | sing | 0.97Å | 1.00Å | |
| C17 | H22 | sing | 1.08Å | 1.08Å | |
| C18 | H23 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| N4 | C10 | O1 | 124.1° | 120.0° |
| N4 | C10 | C9 | 114.9° | 120.0° |
| C10 | N4 | H20 | 120.0° | 119.9° |
| C10 | N4 | H21 | 120.0° | 120.0° |
| O1 | C10 | C9 | 120.9° | 120.0° |
| C10 | C9 | C8 | 122.2° | 120.5° |
| C10 | C9 | C11 | 122.2° | 120.4° |
| C9 | C8 | N3 | 124.9° | 120.9° |
| C8 | C9 | C11 | 115.5° | 119.0° |
| C9 | C8 | H7 | 117.5° | 119.5° |
| C8 | N3 | C7 | 120.0° | 122.5° |
| N3 | C8 | H7 | 117.6° | 119.6° |
| C9 | C11 | S1 | 127.3° | 131.4° |
| C9 | C11 | C14 | 120.8° | 118.6° |
| N3 | C7 | C14 | 118.8° | 121.0° |
| N3 | C7 | N2 | 121.2° | 119.5° |
| S1 | C11 | C14 | 111.8° | 110.0° |
| C11 | S1 | C12 | 93.2° | 92.2° |
| C11 | C14 | C7 | 119.9° | 118.0° |
| C11 | C14 | C13 | 109.8° | 112.0° |
| C14 | C7 | N2 | 120.0° | 119.5° |
| C7 | C14 | C13 | 130.2° | 130.0° |
| C7 | N2 | C6 | 114.2° | 120.0° |
| C7 | N2 | H19 | 108.3° | 120.0° |
| S1 | C12 | C13 | 109.3° | 111.2° |
| S1 | C12 | C15 | 120.2° | 124.4° |
| C14 | C13 | C12 | 115.8° | 114.6° |
| C14 | C13 | H8 | 122.1° | 122.7° |
| C4 | C5 | C6 | 112.7° | 109.2° |
| C5 | C4 | C3 | 109.7° | 109.3° |
| C5 | C4 | H14 | 109.4° | 109.5° |
| C5 | C4 | H15 | 109.4° | 109.5° |
| C4 | C5 | H16 | 108.6° | 109.5° |
| C4 | C5 | H17 | 108.6° | 109.5° |
| C5 | C6 | N2 | 107.8° | 109.5° |
| C5 | C6 | C2 | 110.4° | 109.3° |
| C6 | C5 | H16 | 108.7° | 109.6° |
| C6 | C5 | H17 | 108.6° | 109.5° |
| C5 | C6 | H18 | 108.1° | 109.6° |
| N2 | C6 | C2 | 113.5° | 109.5° |
| N2 | C6 | H18 | 108.9° | 109.6° |
| C6 | N2 | H19 | 108.2° | 120.0° |
| C4 | C3 | N1 | 106.9° | 109.5° |
| C4 | C3 | H5 | 110.1° | 109.5° |
| C4 | C3 | H6 | 110.1° | 109.5° |
| C3 | C4 | H14 | 109.4° | 109.5° |
| C3 | C4 | H15 | 109.4° | 109.5° |
| C6 | C2 | N1 | 109.2° | 109.5° |
| C6 | C2 | C1 | 111.2° | 109.5° |
| C6 | C2 | H4 | 110.5° | 109.5° |
| C2 | C6 | H18 | 108.0° | 109.5° |
| C13 | C12 | C15 | 130.5° | 124.4° |
| C12 | C13 | H8 | 122.1° | 122.6° |
| C12 | C15 | C20 | 120.8° | 120.2° |
| C12 | C15 | C16 | 120.1° | 120.2° |
| C3 | N1 | C2 | 115.4° | 111.2° |
| N1 | C3 | H5 | 110.1° | 109.5° |
| N1 | C3 | H6 | 110.1° | 109.5° |
| C3 | N1 | H12 | 108.0° | 111.0° |
| C15 | C20 | C19 | 121.1° | 119.9° |
| C20 | C15 | C16 | 119.1° | 119.7° |
| C15 | C20 | H11 | 119.5° | 120.1° |
| C20 | C19 | C18 | 119.4° | 120.1° |
| C20 | C19 | H10 | 120.3° | 119.9° |
| C19 | C20 | H11 | 119.4° | 120.1° |
| C15 | C16 | C17 | 120.2° | 119.9° |
| C15 | C16 | H9 | 119.9° | 120.0° |
| N1 | C2 | C1 | 104.2° | 109.5° |
| N1 | C2 | H4 | 110.9° | 109.5° |
| C2 | N1 | H12 | 108.0° | 111.0° |
| C2 | C1 | H1 | 109.5° | 109.5° |
| C2 | C1 | H2 | 109.5° | 109.5° |
| C2 | C1 | H3 | 109.5° | 109.5° |
| C1 | C2 | H4 | 110.7° | 109.5° |
| C19 | C18 | C17 | 120.1° | 120.3° |
| C18 | C19 | H10 | 120.3° | 120.0° |
| C19 | C18 | H23 | 120.0° | 119.8° |
| C16 | C17 | C18 | 120.1° | 120.1° |
| C17 | C16 | H9 | 119.9° | 120.1° |
| C16 | C17 | H22 | 120.0° | 119.9° |
| C18 | C17 | H22 | 120.0° | 119.9° |
| C17 | C18 | H23 | 119.9° | 119.9° |
| H1 | C1 | H2 | 109.5° | 109.5° |
| H1 | C1 | H3 | 109.5° | 109.4° |
| H2 | C1 | H3 | 109.5° | 109.4° |
| H5 | C3 | H6 | 109.5° | 109.4° |
| H14 | C4 | H15 | 109.5° | 109.5° |
| H16 | C5 | H17 | 109.5° | 109.6° |
| H20 | N4 | H21 | 120.0° | 120.1° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| N4 | C10 | O1 | C9 | 176.6° | 180.0° |
| N4 | C10 | C9 | C8 | 12.8° | 0.0° |
| N4 | C10 | C9 | C11 | 164.7° | 179.7° |
| C10 | N4 | H20 | H21 | 180.0° | 179.9° |
| O1 | C10 | C9 | C8 | 170.3° | 180.0° |
| O1 | C10 | C9 | C11 | 12.2° | 0.2° |
| O1 | C10 | N4 | H20 | 0.0° | 0.0° |
| O1 | C10 | N4 | H21 | 180.0° | 180.0° |
| C10 | C9 | C8 | C11 | 177.6° | 179.8° |
| C10 | C9 | C8 | N3 | 176.8° | 180.0° |
| C10 | C9 | C11 | S1 | 1.7° | 0.2° |
| C10 | C9 | C11 | C14 | 177.4° | 179.7° |
| C10 | C9 | C8 | H7 | 3.3° | 0.3° |
| C9 | C10 | N4 | H20 | 176.8° | 180.0° |
| C9 | C10 | N4 | H21 | 3.2° | 0.1° |
| C9 | C8 | N3 | H7 | 180.0° | 179.7° |
| C9 | C8 | N3 | C7 | 0.3° | 0.0° |
| C8 | C9 | C11 | S1 | 179.4° | 180.0° |
| C8 | C9 | C11 | C14 | 0.3° | 0.5° |
| N3 | C8 | C9 | C11 | 0.9° | 0.3° |
| C8 | N3 | C7 | C14 | 0.9° | 0.0° |
| C8 | N3 | C7 | N2 | 179.5° | 179.8° |
| C9 | C11 | S1 | C14 | 179.2° | 179.5° |
| C9 | C11 | C14 | C7 | 0.8° | 0.5° |
| C9 | C11 | S1 | C12 | 179.0° | 179.4° |
| C9 | C11 | C14 | C13 | 179.1° | 179.5° |
| C11 | C9 | C8 | H7 | 179.1° | 180.0° |
| N3 | C7 | C14 | C11 | 1.5° | 0.3° |
| N3 | C7 | C14 | N2 | 179.6° | 179.7° |
| N3 | C7 | C14 | C13 | 179.4° | 179.7° |
| N3 | C7 | N2 | C6 | 31.0° | 0.2° |
| C7 | N3 | C8 | H7 | 179.7° | 179.7° |
| N3 | C7 | N2 | H19 | 89.6° | 179.7° |
| S1 | C11 | C14 | C7 | 178.4° | 179.9° |
| S1 | C11 | C14 | C13 | 0.1° | 0.1° |
| C11 | S1 | C12 | C13 | 0.2° | 0.1° |
| C11 | S1 | C12 | C15 | 179.4° | 179.9° |
| C11 | C14 | C7 | C13 | 177.9° | 180.0° |
| C11 | C14 | C7 | N2 | 179.0° | 180.0° |
| C14 | C11 | S1 | C12 | 0.1° | 0.1° |
| C11 | C14 | C13 | C12 | 0.1° | 0.0° |
| C11 | C14 | C13 | H8 | 180.0° | 179.9° |
| C14 | C7 | N2 | C6 | 149.4° | 180.0° |
| C7 | C14 | C13 | C12 | 178.0° | 180.0° |
| C7 | C14 | C13 | H8 | 2.0° | 0.1° |
| C14 | C7 | N2 | H19 | 89.9° | 0.0° |
| N2 | C7 | C14 | C13 | 1.1° | 0.0° |
| C7 | N2 | C6 | C5 | 140.1° | 85.1° |
| C7 | N2 | C6 | H19 | 120.7° | 179.9° |
| C7 | N2 | C6 | C2 | 97.3° | 155.2° |
| C7 | N2 | C6 | H18 | 23.1° | 35.1° |
| S1 | C12 | C13 | C14 | 0.2° | 0.1° |
| S1 | C12 | C13 | C15 | 179.5° | 180.0° |
| S1 | C12 | C15 | C20 | 2.6° | 179.7° |
| S1 | C12 | C15 | C16 | 178.4° | 0.0° |
| S1 | C12 | C13 | H8 | 179.9° | 180.0° |
| C14 | C13 | C12 | H8 | 180.0° | 179.9° |
| C14 | C13 | C12 | C15 | 179.3° | 179.9° |
| C4 | C5 | C6 | H16 | 120.5° | 119.9° |
| C4 | C5 | C6 | H17 | 120.5° | 119.9° |
| C4 | C5 | C6 | N2 | 178.8° | 177.6° |
| C5 | C4 | C3 | H14 | 120.0° | 119.9° |
| C5 | C4 | C3 | H15 | 120.0° | 120.0° |
| C4 | C5 | C6 | C2 | 54.3° | 57.7° |
| C5 | C4 | C3 | N1 | 58.5° | 59.2° |
| C5 | C4 | C3 | H5 | 178.1° | 60.8° |
| C5 | C4 | C3 | H6 | 61.1° | 179.2° |
| C5 | C4 | H14 | H15 | 119.9° | 120.1° |
| C4 | C5 | H16 | H17 | 118.5° | 120.2° |
| C4 | C5 | C6 | H18 | 63.6° | 62.2° |
| C5 | C6 | N2 | C2 | 122.6° | 119.7° |
| C5 | C6 | N2 | H18 | 117.1° | 120.2° |
| C6 | C5 | C4 | C3 | 58.8° | 57.7° |
| C5 | C6 | C2 | H18 | 118.0° | 120.0° |
| C5 | C6 | C2 | N1 | 50.9° | 59.2° |
| C5 | C6 | C2 | C1 | 165.3° | 179.2° |
| C5 | C6 | C2 | H4 | 71.3° | 60.8° |
| C6 | C5 | C4 | H14 | 61.2° | 177.6° |
| C6 | C5 | C4 | H15 | 178.8° | 62.3° |
| C6 | C5 | H16 | H17 | 118.5° | 120.1° |
| C5 | C6 | N2 | H19 | 19.4° | 95.0° |
| N2 | C6 | C2 | H18 | 120.8° | 120.1° |
| N2 | C6 | C2 | N1 | 172.1° | 179.1° |
| N2 | C6 | C2 | C1 | 73.5° | 60.9° |
| N2 | C6 | C2 | H4 | 49.9° | 59.1° |
| N2 | C6 | C5 | H16 | 58.3° | 57.7° |
| N2 | C6 | C5 | H17 | 60.7° | 62.5° |
| C4 | C3 | N1 | H5 | 119.6° | 120.1° |
| C4 | C3 | N1 | H6 | 119.6° | 120.0° |
| C4 | C3 | N1 | C2 | 60.6° | 61.8° |
| C4 | C3 | H5 | H6 | 121.2° | 120.0° |
| C4 | C3 | N1 | H12 | 60.3° | 62.3° |
| C3 | C4 | H14 | H15 | 119.9° | 120.1° |
| C3 | C4 | C5 | H16 | 61.7° | 62.2° |
| C3 | C4 | C5 | H17 | 179.3° | 177.5° |
| C6 | C2 | N1 | C3 | 57.1° | 61.7° |
| C6 | C2 | N1 | C1 | 118.9° | 120.0° |
| C6 | C2 | N1 | H4 | 122.0° | 120.0° |
| C6 | C2 | C1 | H4 | 123.2° | 120.0° |
| C6 | C2 | C1 | H1 | 180.0° | 180.0° |
| C6 | C2 | C1 | H2 | 60.0° | 59.9° |
| C6 | C2 | C1 | H3 | 60.0° | 60.0° |
| C6 | C2 | N1 | H12 | 63.8° | 62.4° |
| C2 | C6 | C5 | H16 | 66.2° | 62.2° |
| C2 | C6 | C5 | H17 | 174.8° | 177.6° |
| C2 | C6 | N2 | H19 | 142.0° | 24.8° |
| C13 | C12 | C15 | C20 | 176.8° | 0.3° |
| C13 | C12 | C15 | C16 | 2.2° | 180.0° |
| C12 | C15 | C20 | C16 | 179.0° | 179.7° |
| C12 | C15 | C20 | C19 | 178.4° | 179.9° |
| C12 | C15 | C16 | C17 | 177.9° | 179.9° |
| C15 | C12 | C13 | H8 | 0.6° | 0.0° |
| C12 | C15 | C16 | H9 | 2.1° | 0.1° |
| C12 | C15 | C20 | H11 | 1.6° | 0.0° |
| C3 | N1 | C2 | H12 | 120.9° | 124.1° |
| C3 | N1 | C2 | C1 | 176.0° | 178.3° |
| C3 | N1 | C2 | H4 | 64.9° | 58.3° |
| N1 | C3 | H5 | H6 | 121.2° | 120.0° |
| N1 | C3 | C4 | H14 | 61.5° | 179.1° |
| N1 | C3 | C4 | H15 | 178.5° | 60.8° |
| C15 | C20 | C19 | H11 | 180.0° | 180.0° |
| C15 | C20 | C19 | C18 | 0.5° | 0.0° |
| C20 | C15 | C16 | C17 | 1.2° | 0.3° |
| C20 | C15 | C16 | H9 | 178.8° | 179.7° |
| C15 | C20 | C19 | H10 | 179.5° | 179.7° |
| C19 | C20 | C15 | C16 | 0.7° | 0.3° |
| C20 | C19 | C18 | H10 | 180.0° | 179.6° |
| C20 | C19 | C18 | C17 | 1.1° | 0.3° |
| C20 | C19 | C18 | H23 | 178.9° | 180.0° |
| C15 | C16 | C17 | H9 | 180.0° | 180.0° |
| C15 | C16 | C17 | C18 | 0.5° | 0.0° |
| C16 | C15 | C20 | H11 | 179.3° | 179.7° |
| C15 | C16 | C17 | H22 | 179.5° | 180.0° |
| N1 | C2 | C1 | H4 | 119.3° | 120.0° |
| N1 | C2 | C1 | H1 | 62.5° | 60.0° |
| N1 | C2 | C1 | H2 | 177.5° | 180.0° |
| N1 | C2 | C1 | H3 | 57.5° | 60.0° |
| C2 | N1 | C3 | H5 | 179.8° | 58.3° |
| C2 | N1 | C3 | H6 | 59.0° | 178.2° |
| N1 | C2 | C6 | H18 | 67.1° | 60.8° |
| C2 | C1 | H1 | H2 | 120.0° | 120.0° |
| C2 | C1 | H1 | H3 | 120.0° | 120.0° |
| C2 | C1 | H2 | H3 | 120.0° | 120.0° |
| C1 | C2 | N1 | H12 | 55.1° | 57.6° |
| C1 | C2 | C6 | H18 | 47.3° | 59.2° |
| C19 | C18 | C17 | C16 | 0.6° | 0.3° |
| C19 | C18 | C17 | H23 | 180.0° | 179.6° |
| C18 | C19 | C20 | H11 | 179.5° | 180.0° |
| C19 | C18 | C17 | H22 | 179.4° | 179.7° |
| C16 | C17 | C18 | H22 | 180.0° | 179.9° |
| C16 | C17 | C18 | H23 | 179.4° | 180.0° |
| C18 | C17 | C16 | H9 | 179.5° | 180.0° |
| C17 | C18 | C19 | H10 | 178.9° | 180.0° |
| H1 | C1 | H2 | H3 | 120.0° | 120.0° |
| H1 | C1 | C2 | H4 | 56.8° | 60.0° |
| H2 | C1 | C2 | H4 | 63.2° | 60.0° |
| H3 | C1 | C2 | H4 | 176.8° | 180.0° |
| H4 | C2 | N1 | H12 | 174.2° | 177.6° |
| H4 | C2 | C6 | H18 | 170.7° | 179.2° |
| H5 | C3 | N1 | H12 | 59.3° | 177.6° |
| H5 | C3 | C4 | H14 | 58.1° | 59.1° |
| H5 | C3 | C4 | H15 | 61.9° | 179.2° |
| H6 | C3 | N1 | H12 | 179.9° | 57.7° |
| H6 | C3 | C4 | H14 | 178.9° | 60.8° |
| H6 | C3 | C4 | H15 | 58.9° | 59.2° |
| H9 | C16 | C17 | H22 | 0.5° | 0.0° |
| H10 | C19 | C20 | H11 | 0.5° | 0.4° |
| H10 | C19 | C18 | H23 | 1.1° | 0.4° |
| H14 | C4 | C5 | H16 | 178.3° | 57.7° |
| H14 | C4 | C5 | H17 | 59.3° | 62.5° |
| H15 | C4 | C5 | H16 | 58.3° | 177.8° |
| H15 | C4 | C5 | H17 | 60.7° | 57.5° |
| H16 | C5 | C6 | H18 | 175.9° | 177.8° |
| H17 | C5 | C6 | H18 | 56.9° | 57.7° |
| H18 | C6 | N2 | H19 | 97.7° | 144.8° |
| H22 | C17 | C18 | H23 | 0.6° | 0.1° |
