0VU
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C15 | N2 | doub | 1.32Å | 1.35Å | Aromatic |
| C15 | C14 | sing | 1.38Å | 1.39Å | Aromatic |
| N2 | C16 | sing | 1.33Å | 1.35Å | Aromatic |
| C14 | C13 | doub | 1.40Å | 1.40Å | Aromatic |
| C16 | N4 | sing | 1.39Å | 1.42Å | |
| C16 | N3 | doub | 1.32Å | 1.37Å | Aromatic |
| N4 | C17 | sing | 1.40Å | 1.41Å | |
| C13 | N3 | sing | 1.33Å | 1.37Å | Aromatic |
| C13 | C3 | sing | 1.48Å | 1.49Å | |
| C18 | C17 | doub | 1.39Å | 1.42Å | Aromatic |
| C18 | C19 | sing | 1.38Å | 1.41Å | Aromatic |
| C2 | C3 | doub | 1.40Å | 1.42Å | Aromatic |
| C2 | C1 | sing | 1.38Å | 1.41Å | Aromatic |
| C17 | C22 | sing | 1.39Å | 1.40Å | Aromatic |
| C3 | C4 | sing | 1.39Å | 1.43Å | Aromatic |
| C19 | C20 | doub | 1.38Å | 1.40Å | Aromatic |
| C1 | C6 | doub | 1.38Å | 1.40Å | Aromatic |
| C22 | C21 | doub | 1.38Å | 1.40Å | Aromatic |
| N5 | S1 | sing | 1.66Å | 1.71Å | |
| C20 | C21 | sing | 1.38Å | 1.40Å | Aromatic |
| C20 | S1 | sing | 1.76Å | 1.78Å | |
| O3 | S1 | doub | 1.42Å | 1.46Å | |
| C4 | C5 | doub | 1.39Å | 1.42Å | Aromatic |
| C9 | C8 | sing | 1.53Å | 1.53Å | |
| C9 | C10 | sing | 1.53Å | 1.54Å | |
| C8 | N1 | sing | 1.47Å | 1.48Å | |
| C6 | C5 | sing | 1.40Å | 1.41Å | Aromatic |
| S1 | O2 | doub | 1.42Å | 1.46Å | |
| C5 | C7 | sing | 1.48Å | 1.50Å | |
| C10 | C11 | sing | 1.53Å | 1.54Å | |
| N1 | C7 | sing | 1.35Å | 1.42Å | |
| N1 | C12 | sing | 1.47Å | 1.48Å | |
| C7 | O1 | doub | 1.22Å | 1.25Å | |
| C12 | C11 | sing | 1.54Å | 1.54Å | |
| C1 | H1 | sing | 1.08Å | 1.08Å | |
| C2 | H2 | sing | 1.08Å | 1.08Å | |
| C4 | H3 | sing | 1.08Å | 1.08Å | |
| C6 | H4 | sing | 1.08Å | 1.08Å | |
| N4 | H5 | sing | 0.97Å | 1.00Å | |
| C8 | H6 | sing | 1.09Å | 1.10Å | |
| C8 | H7 | sing | 1.09Å | 1.10Å | |
| C9 | H8 | sing | 1.09Å | 1.10Å | |
| C9 | H9 | sing | 1.09Å | 1.10Å | |
| C10 | H10 | sing | 1.09Å | 1.10Å | |
| C10 | H11 | sing | 1.09Å | 1.10Å | |
| C11 | H12 | sing | 1.09Å | 1.10Å | |
| C11 | H13 | sing | 1.09Å | 1.10Å | |
| C12 | H14 | sing | 1.09Å | 1.10Å | |
| C12 | H15 | sing | 1.09Å | 1.10Å | |
| C14 | H16 | sing | 1.08Å | 1.08Å | |
| C15 | H17 | sing | 1.08Å | 1.08Å | |
| C18 | H18 | sing | 1.08Å | 1.08Å | |
| C19 | H19 | sing | 1.08Å | 1.08Å | |
| C21 | H20 | sing | 1.08Å | 1.08Å | |
| C22 | H21 | sing | 1.08Å | 1.08Å | |
| N5 | H22 | sing | 0.97Å | 1.00Å | |
| N5 | H23 | sing | 0.97Å | 1.00Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| N2 | C15 | C14 | 123.5° | 119.3° |
| C15 | N2 | C16 | 117.9° | 121.0° |
| N2 | C15 | H17 | 118.2° | 120.4° |
| C15 | C14 | C13 | 117.0° | 118.4° |
| C15 | C14 | H16 | 121.5° | 120.8° |
| C14 | C15 | H17 | 118.3° | 120.4° |
| N2 | C16 | N4 | 121.5° | 119.1° |
| N2 | C16 | N3 | 121.6° | 121.7° |
| C14 | C13 | N3 | 119.6° | 119.0° |
| C14 | C13 | C3 | 124.2° | 120.5° |
| C13 | C14 | H16 | 121.5° | 120.7° |
| N4 | C16 | N3 | 117.0° | 119.2° |
| C16 | N4 | C17 | 133.8° | 120.0° |
| C16 | N4 | H5 | 113.1° | 120.0° |
| C16 | N3 | C13 | 120.5° | 120.6° |
| N4 | C17 | C18 | 118.5° | 120.1° |
| N4 | C17 | C22 | 123.7° | 120.0° |
| C17 | N4 | H5 | 113.1° | 120.0° |
| N3 | C13 | C3 | 116.2° | 120.5° |
| C13 | C3 | C2 | 120.8° | 120.0° |
| C13 | C3 | C4 | 122.6° | 120.1° |
| C17 | C18 | C19 | 121.3° | 119.9° |
| C18 | C17 | C22 | 117.7° | 119.9° |
| C17 | C18 | H18 | 119.3° | 120.0° |
| C18 | C19 | C20 | 119.1° | 120.1° |
| C19 | C18 | H18 | 119.3° | 120.1° |
| C18 | C19 | H19 | 120.4° | 120.0° |
| C3 | C2 | C1 | 121.7° | 120.1° |
| C2 | C3 | C4 | 116.6° | 119.9° |
| C3 | C2 | H2 | 119.2° | 119.9° |
| C2 | C1 | C6 | 120.6° | 120.3° |
| C2 | C1 | H1 | 119.7° | 119.8° |
| C1 | C2 | H2 | 119.2° | 119.9° |
| C17 | C22 | C21 | 121.2° | 119.9° |
| C17 | C22 | H21 | 119.4° | 120.1° |
| C3 | C4 | C5 | 121.5° | 119.8° |
| C3 | C4 | H3 | 119.2° | 120.1° |
| C19 | C20 | C21 | 120.1° | 120.2° |
| C19 | C20 | S1 | 123.1° | 119.9° |
| C20 | C19 | H19 | 120.4° | 120.0° |
| C1 | C6 | C5 | 119.6° | 120.1° |
| C6 | C1 | H1 | 119.7° | 119.9° |
| C1 | C6 | H4 | 120.2° | 120.0° |
| C22 | C21 | C20 | 120.4° | 120.1° |
| C22 | C21 | H20 | 119.8° | 120.0° |
| C21 | C22 | H21 | 119.4° | 120.0° |
| N5 | S1 | C20 | 102.7° | 107.2° |
| N5 | S1 | O3 | 108.5° | 106.4° |
| N5 | S1 | O2 | 110.5° | 106.4° |
| S1 | N5 | H22 | 109.5° | 120.0° |
| S1 | N5 | H23 | 109.5° | 120.0° |
| C21 | C20 | S1 | 116.9° | 119.9° |
| C20 | C21 | H20 | 119.8° | 120.0° |
| C20 | S1 | O3 | 104.6° | 106.4° |
| C20 | S1 | O2 | 105.2° | 106.4° |
| O3 | S1 | O2 | 123.2° | 123.2° |
| C4 | C5 | C6 | 119.9° | 119.8° |
| C4 | C5 | C7 | 121.1° | 120.1° |
| C5 | C4 | H3 | 119.2° | 120.1° |
| C8 | C9 | C10 | 113.1° | 109.3° |
| C9 | C8 | N1 | 112.9° | 108.8° |
| C9 | C8 | H6 | 108.6° | 109.6° |
| C9 | C8 | H7 | 108.6° | 109.7° |
| C8 | C9 | H8 | 108.6° | 109.5° |
| C8 | C9 | H9 | 108.6° | 109.5° |
| C9 | C10 | C11 | 115.0° | 109.5° |
| C10 | C9 | H8 | 108.6° | 109.5° |
| C10 | C9 | H9 | 108.6° | 109.5° |
| C9 | C10 | H10 | 108.1° | 109.4° |
| C9 | C10 | H11 | 108.1° | 109.5° |
| C8 | N1 | C7 | 126.1° | 120.7° |
| C8 | N1 | C12 | 111.7° | 118.7° |
| N1 | C8 | H6 | 108.6° | 109.5° |
| N1 | C8 | H7 | 108.6° | 109.6° |
| C6 | C5 | C7 | 119.0° | 120.1° |
| C5 | C6 | H4 | 120.2° | 119.9° |
| C5 | C7 | N1 | 121.6° | 120.0° |
| C5 | C7 | O1 | 114.3° | 120.0° |
| C10 | C11 | C12 | 114.3° | 109.2° |
| C11 | C10 | H10 | 108.1° | 109.4° |
| C11 | C10 | H11 | 108.1° | 109.5° |
| C10 | C11 | H12 | 108.2° | 109.5° |
| C10 | C11 | H13 | 108.2° | 109.5° |
| C7 | N1 | C12 | 118.2° | 120.6° |
| N1 | C7 | O1 | 124.0° | 120.0° |
| N1 | C12 | C11 | 114.2° | 108.5° |
| N1 | C12 | H14 | 108.2° | 109.6° |
| N1 | C12 | H15 | 108.3° | 109.6° |
| C12 | C11 | H12 | 108.2° | 109.6° |
| C12 | C11 | H13 | 108.3° | 109.5° |
| C11 | C12 | H14 | 108.3° | 109.7° |
| C11 | C12 | H15 | 108.3° | 109.6° |
| H6 | C8 | H7 | 109.5° | 109.6° |
| H8 | C9 | H9 | 109.5° | 109.5° |
| H10 | C10 | H11 | 109.4° | 109.5° |
| H12 | C11 | H13 | 109.5° | 109.5° |
| H14 | C12 | H15 | 109.4° | 109.7° |
| H22 | N5 | H23 | 109.4° | 120.0° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| N2 | C15 | C14 | H17 | 180.0° | 179.9° |
| N2 | C15 | C14 | C13 | 1.2° | 0.0° |
| C15 | N2 | C16 | N4 | 178.7° | 180.0° |
| C15 | N2 | C16 | N3 | 1.5° | 0.0° |
| N2 | C15 | C14 | H16 | 178.8° | 180.0° |
| C14 | C15 | N2 | C16 | 1.7° | 0.0° |
| C15 | C14 | C13 | H16 | 180.0° | 180.0° |
| C15 | C14 | C13 | N3 | 0.3° | 0.0° |
| C15 | C14 | C13 | C3 | 179.9° | 180.0° |
| N2 | C16 | N4 | N3 | 179.7° | 180.0° |
| N2 | C16 | N4 | C17 | 160.9° | 5.6° |
| N2 | C16 | N3 | C13 | 0.8° | 0.0° |
| N2 | C16 | N4 | H5 | 19.1° | 174.3° |
| C16 | N2 | C15 | H17 | 178.3° | 180.0° |
| C14 | C13 | N3 | C16 | 0.2° | 0.0° |
| C14 | C13 | N3 | C3 | 179.6° | 180.0° |
| C14 | C13 | C3 | C2 | 11.2° | 5.1° |
| C14 | C13 | C3 | C4 | 167.2° | 175.0° |
| C13 | C14 | C15 | H17 | 178.9° | 180.0° |
| C16 | N4 | C17 | H5 | 180.0° | 180.0° |
| N4 | C16 | N3 | C13 | 179.5° | 180.0° |
| C16 | N4 | C17 | C18 | 157.9° | 38.0° |
| C16 | N4 | C17 | C22 | 24.3° | 142.4° |
| N3 | C16 | N4 | C17 | 19.3° | 174.4° |
| C16 | N3 | C13 | C3 | 179.7° | 179.9° |
| N3 | C16 | N4 | H5 | 160.7° | 5.7° |
| N4 | C17 | C18 | C22 | 177.9° | 179.7° |
| N4 | C17 | C18 | C19 | 179.5° | 179.9° |
| N4 | C17 | C22 | C21 | 179.7° | 179.8° |
| N4 | C17 | C18 | H18 | 0.6° | 0.1° |
| N4 | C17 | C22 | H21 | 0.3° | 0.1° |
| N3 | C13 | C3 | C2 | 169.3° | 175.0° |
| N3 | C13 | C3 | C4 | 12.3° | 4.9° |
| N3 | C13 | C14 | H16 | 179.7° | 180.0° |
| C13 | C3 | C2 | C4 | 178.5° | 179.9° |
| C13 | C3 | C2 | C1 | 179.2° | 180.0° |
| C13 | C3 | C4 | C5 | 178.9° | 180.0° |
| C13 | C3 | C2 | H2 | 0.8° | 0.0° |
| C13 | C3 | C4 | H3 | 1.1° | 0.1° |
| C3 | C13 | C14 | H16 | 0.1° | 0.1° |
| C17 | C18 | C19 | H18 | 180.0° | 180.0° |
| C17 | C18 | C19 | C20 | 0.3° | 0.0° |
| C18 | C17 | C22 | C21 | 2.5° | 0.6° |
| C18 | C17 | N4 | H5 | 22.1° | 142.1° |
| C17 | C18 | C19 | H19 | 179.7° | 180.0° |
| C18 | C17 | C22 | H21 | 177.4° | 179.7° |
| C19 | C18 | C17 | C22 | 1.6° | 0.3° |
| C18 | C19 | C20 | H19 | 180.0° | 179.9° |
| C18 | C19 | C20 | C21 | 1.2° | 0.0° |
| C18 | C19 | C20 | S1 | 178.8° | 180.0° |
| C3 | C2 | C1 | H2 | 180.0° | 180.0° |
| C3 | C2 | C1 | C6 | 0.2° | 0.0° |
| C2 | C3 | C4 | C5 | 2.7° | 0.0° |
| C3 | C2 | C1 | H1 | 179.8° | 179.7° |
| C2 | C3 | C4 | H3 | 177.3° | 180.0° |
| C1 | C2 | C3 | C4 | 0.7° | 0.0° |
| C2 | C1 | C6 | H1 | 180.0° | 179.7° |
| C2 | C1 | C6 | C5 | 0.8° | 0.0° |
| C2 | C1 | C6 | H4 | 179.2° | 179.7° |
| C17 | C22 | C21 | H21 | 180.0° | 179.7° |
| C17 | C22 | C21 | C20 | 1.7° | 0.6° |
| C22 | C17 | N4 | H5 | 155.7° | 37.6° |
| C22 | C17 | C18 | H18 | 178.5° | 179.7° |
| C17 | C22 | C21 | H20 | 178.3° | 179.7° |
| C3 | C4 | C5 | H3 | 180.0° | 180.0° |
| C3 | C4 | C5 | C6 | 3.7° | 0.0° |
| C3 | C4 | C5 | C7 | 178.3° | 180.0° |
| C4 | C3 | C2 | H2 | 179.3° | 179.9° |
| C19 | C20 | C21 | C22 | 0.3° | 0.3° |
| C19 | C20 | S1 | N5 | 10.4° | 90.0° |
| C19 | C20 | C21 | S1 | 180.0° | 180.0° |
| C19 | C20 | S1 | O3 | 123.7° | 23.5° |
| C19 | C20 | S1 | O2 | 105.3° | 156.5° |
| C20 | C19 | C18 | H18 | 179.7° | 180.0° |
| C19 | C20 | C21 | H20 | 179.7° | 180.0° |
| C1 | C6 | C5 | C4 | 2.7° | 0.0° |
| C1 | C6 | C5 | H4 | 180.0° | 179.8° |
| C1 | C6 | C5 | C7 | 179.3° | 179.9° |
| C6 | C1 | C2 | H2 | 179.8° | 180.0° |
| C22 | C21 | C20 | H20 | 180.0° | 179.7° |
| C22 | C21 | C20 | S1 | 179.8° | 179.7° |
| N5 | S1 | C20 | C21 | 169.6° | 90.0° |
| N5 | S1 | C20 | O3 | 113.3° | 113.5° |
| N5 | S1 | C20 | O2 | 115.7° | 113.5° |
| N5 | S1 | O3 | O2 | 131.4° | 122.9° |
| S1 | N5 | H22 | H23 | 120.0° | 179.9° |
| C21 | C20 | S1 | O3 | 56.4° | 156.5° |
| C21 | C20 | S1 | O2 | 74.7° | 23.5° |
| C21 | C20 | C19 | H19 | 178.8° | 179.9° |
| C20 | C21 | C22 | H21 | 178.3° | 179.7° |
| C20 | S1 | O3 | O2 | 119.6° | 123.0° |
| S1 | C20 | C19 | H19 | 1.2° | 0.1° |
| S1 | C20 | C21 | H20 | 0.2° | 0.0° |
| C20 | S1 | N5 | H22 | 180.0° | 0.0° |
| C20 | S1 | N5 | H23 | 60.0° | 180.0° |
| O3 | S1 | N5 | H22 | 69.7° | 113.6° |
| O3 | S1 | N5 | H23 | 170.3° | 66.5° |
| C4 | C5 | C6 | C7 | 178.0° | 180.0° |
| C4 | C5 | C7 | N1 | 61.8° | 146.8° |
| C4 | C5 | C7 | O1 | 119.4° | 33.2° |
| C4 | C5 | C6 | H4 | 177.3° | 179.7° |
| C8 | C9 | C10 | H8 | 120.5° | 120.0° |
| C8 | C9 | C10 | H9 | 120.5° | 119.9° |
| C9 | C8 | N1 | H6 | 120.5° | 119.8° |
| C9 | C8 | N1 | H7 | 120.5° | 120.0° |
| C8 | C9 | C10 | C11 | 39.9° | 61.4° |
| C9 | C8 | N1 | C7 | 144.9° | 126.4° |
| C9 | C8 | N1 | C12 | 58.2° | 53.9° |
| C9 | C8 | H6 | H7 | 118.4° | 120.4° |
| C8 | C9 | H8 | H9 | 118.3° | 120.1° |
| C8 | C9 | C10 | H10 | 160.7° | 178.7° |
| C8 | C9 | C10 | H11 | 81.0° | 58.7° |
| C10 | C9 | C8 | N1 | 50.8° | 54.7° |
| C9 | C10 | C11 | H10 | 120.8° | 119.9° |
| C9 | C10 | C11 | H11 | 120.8° | 120.0° |
| C9 | C10 | C11 | C12 | 36.5° | 61.5° |
| C10 | C9 | C8 | H6 | 69.7° | 174.4° |
| C10 | C9 | C8 | H7 | 171.3° | 65.2° |
| C10 | C9 | H8 | H9 | 118.3° | 120.1° |
| C9 | C10 | H10 | H11 | 117.5° | 120.0° |
| C9 | C10 | C11 | H12 | 84.2° | 58.5° |
| C9 | C10 | C11 | H13 | 157.2° | 178.6° |
| C8 | N1 | C7 | C5 | 16.5° | 174.3° |
| C8 | N1 | C7 | C12 | 155.5° | 179.7° |
| C8 | N1 | C7 | O1 | 162.3° | 5.7° |
| C8 | N1 | C12 | C11 | 54.6° | 54.0° |
| N1 | C8 | H6 | H7 | 118.5° | 120.3° |
| N1 | C8 | C9 | H8 | 69.8° | 65.3° |
| N1 | C8 | C9 | H9 | 171.3° | 174.6° |
| C8 | N1 | C12 | H14 | 66.1° | 65.9° |
| C8 | N1 | C12 | H15 | 175.3° | 173.7° |
| C6 | C5 | C7 | N1 | 120.2° | 33.2° |
| C6 | C5 | C7 | O1 | 58.6° | 146.8° |
| C5 | C6 | C1 | H1 | 179.2° | 179.7° |
| C6 | C5 | C4 | H3 | 176.3° | 180.0° |
| O2 | S1 | N5 | H22 | 68.2° | 113.5° |
| O2 | S1 | N5 | H23 | 51.8° | 66.4° |
| C5 | C7 | N1 | O1 | 178.7° | 180.0° |
| C5 | C7 | N1 | C12 | 172.0° | 5.4° |
| C7 | C5 | C4 | H3 | 1.7° | 0.0° |
| C7 | C5 | C6 | H4 | 0.7° | 0.3° |
| C10 | C11 | C12 | N1 | 43.8° | 54.9° |
| C10 | C11 | C12 | H12 | 120.7° | 120.0° |
| C10 | C11 | C12 | H13 | 120.7° | 119.9° |
| C11 | C10 | C9 | H8 | 80.7° | 58.6° |
| C11 | C10 | C9 | H9 | 160.4° | 178.7° |
| C11 | C10 | H10 | H11 | 117.5° | 120.0° |
| C10 | C11 | H12 | H13 | 117.8° | 120.1° |
| C10 | C11 | C12 | H14 | 76.9° | 64.9° |
| C10 | C11 | C12 | H15 | 164.5° | 174.6° |
| C7 | N1 | C12 | C11 | 146.5° | 126.4° |
| C7 | N1 | C8 | H6 | 94.6° | 6.6° |
| C7 | N1 | C8 | H7 | 24.4° | 113.6° |
| C7 | N1 | C12 | H14 | 92.8° | 113.8° |
| C7 | N1 | C12 | H15 | 25.8° | 6.7° |
| C12 | N1 | C7 | O1 | 6.7° | 174.6° |
| N1 | C12 | C11 | H14 | 120.7° | 119.8° |
| N1 | C12 | C11 | H15 | 120.7° | 119.7° |
| C12 | N1 | C8 | H6 | 62.3° | 173.7° |
| C12 | N1 | C8 | H7 | 178.7° | 66.0° |
| N1 | C12 | C11 | H12 | 76.9° | 65.1° |
| N1 | C12 | C11 | H13 | 164.5° | 174.8° |
| N1 | C12 | H14 | H15 | 117.8° | 120.4° |
| C12 | C11 | C10 | H10 | 157.3° | 178.6° |
| C12 | C11 | C10 | H11 | 84.3° | 58.5° |
| C12 | C11 | H12 | H13 | 117.8° | 120.1° |
| C11 | C12 | H14 | H15 | 117.9° | 120.5° |
| H1 | C1 | C2 | H2 | 0.2° | 0.4° |
| H1 | C1 | C6 | H4 | 0.8° | 0.1° |
| H6 | C8 | C9 | H8 | 169.7° | 54.5° |
| H6 | C8 | C9 | H9 | 50.8° | 65.6° |
| H7 | C8 | C9 | H8 | 50.8° | 174.8° |
| H7 | C8 | C9 | H9 | 68.2° | 54.7° |
| H8 | C9 | C10 | H10 | 40.2° | 61.3° |
| H8 | C9 | C10 | H11 | 158.5° | 178.7° |
| H9 | C9 | C10 | H10 | 78.8° | 58.7° |
| H9 | C9 | C10 | H11 | 39.6° | 61.2° |
| H10 | C10 | C11 | H12 | 36.6° | 61.4° |
| H10 | C10 | C11 | H13 | 82.0° | 58.7° |
| H11 | C10 | C11 | H12 | 155.0° | 178.6° |
| H11 | C10 | C11 | H13 | 36.4° | 61.3° |
| H12 | C11 | C12 | H14 | 162.4° | 175.2° |
| H12 | C11 | C12 | H15 | 43.8° | 54.6° |
| H13 | C11 | C12 | H14 | 43.8° | 55.0° |
| H13 | C11 | C12 | H15 | 74.8° | 65.5° |
| H16 | C14 | C15 | H17 | 1.2° | 0.0° |
| H18 | C18 | C19 | H19 | 0.3° | 0.1° |
| H20 | C21 | C22 | H21 | 1.7° | 0.0° |
