9S5
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C1 | C2 | sing | 1.53Å | 1.53Å | |
| C5 | N1 | doub | 1.32Å | 1.35Å | Aromatic |
| C5 | C6 | sing | 1.38Å | 1.41Å | Aromatic |
| N1 | C4 | sing | 1.32Å | 1.35Å | Aromatic |
| C6 | N2 | doub | 1.32Å | 1.35Å | Aromatic |
| C4 | C3 | doub | 1.38Å | 1.41Å | Aromatic |
| N2 | C3 | sing | 1.32Å | 1.35Å | Aromatic |
| C3 | C2 | sing | 1.51Å | 1.51Å | |
| C2 | N3 | sing | 1.46Å | 1.47Å | |
| N3 | C7 | sing | 1.38Å | 1.37Å | |
| C7 | N4 | doub | 1.33Å | 1.39Å | Aromatic |
| C7 | N5 | sing | 1.33Å | 1.39Å | Aromatic |
| N4 | C8 | sing | 1.32Å | 1.34Å | Aromatic |
| N5 | C10 | doub | 1.32Å | 1.34Å | Aromatic |
| C8 | C9 | doub | 1.40Å | 1.41Å | Aromatic |
| C10 | C9 | sing | 1.40Å | 1.40Å | Aromatic |
| C9 | C11 | sing | 1.48Å | 1.47Å | |
| C11 | O1 | doub | 1.22Å | 1.23Å | |
| C11 | N6 | sing | 1.35Å | 1.39Å | |
| C15 | N6 | sing | 1.49Å | 1.47Å | |
| C15 | C14 | sing | 1.54Å | 1.55Å | |
| N6 | C12 | sing | 1.47Å | 1.48Å | |
| C17 | O2 | sing | 1.43Å | 1.40Å | |
| C17 | C16 | sing | 1.53Å | 1.53Å | |
| O2 | C18 | sing | 1.43Å | 1.40Å | |
| C18 | C19 | sing | 1.53Å | 1.53Å | |
| C16 | C14 | sing | 1.52Å | 1.53Å | |
| C14 | C19 | sing | 1.52Å | 1.53Å | |
| C14 | C13 | sing | 1.54Å | 1.54Å | |
| C12 | C13 | sing | 1.54Å | 1.53Å | |
| N3 | H8 | sing | 0.97Å | 1.00Å | |
| C4 | H5 | sing | 1.08Å | 1.08Å | |
| C6 | H7 | sing | 1.08Å | 1.08Å | |
| C13 | H13 | sing | 1.09Å | 1.10Å | |
| C13 | H14 | sing | 1.09Å | 1.10Å | |
| C8 | H9 | sing | 1.08Å | 1.08Å | |
| C18 | H22 | sing | 1.09Å | 1.10Å | |
| C18 | H21 | sing | 1.09Å | 1.10Å | |
| C16 | H18 | sing | 1.09Å | 1.10Å | |
| C16 | H17 | sing | 1.09Å | 1.10Å | |
| C19 | H23 | sing | 1.09Å | 1.10Å | |
| C19 | H24 | sing | 1.09Å | 1.10Å | |
| C1 | H2 | sing | 1.09Å | 1.10Å | |
| C1 | H3 | sing | 1.09Å | 1.10Å | |
| C1 | H4 | sing | 1.09Å | 1.10Å | |
| C2 | H1 | sing | 1.09Å | 1.10Å | |
| C5 | H6 | sing | 1.08Å | 1.08Å | |
| C10 | H10 | sing | 1.08Å | 1.08Å | |
| C12 | H11 | sing | 1.09Å | 1.10Å | |
| C12 | H12 | sing | 1.09Å | 1.10Å | |
| C15 | H16 | sing | 1.09Å | 1.10Å | |
| C15 | H15 | sing | 1.09Å | 1.10Å | |
| C17 | H19 | sing | 1.09Å | 1.10Å | |
| C17 | H20 | sing | 1.09Å | 1.10Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C1 | C2 | C3 | 108.3° | 109.5° |
| C1 | C2 | N3 | 109.4° | 109.5° |
| C2 | C1 | H2 | 109.5° | 109.4° |
| C2 | C1 | H3 | 109.5° | 109.5° |
| C2 | C1 | H4 | 109.5° | 109.4° |
| C1 | C2 | H1 | 108.6° | 109.5° |
| N1 | C5 | C6 | 122.0° | 120.0° |
| C5 | N1 | C4 | 116.3° | 120.0° |
| N1 | C5 | H6 | 119.0° | 120.0° |
| C5 | C6 | N2 | 121.9° | 120.0° |
| C5 | C6 | H7 | 119.1° | 120.0° |
| C6 | C5 | H6 | 119.0° | 120.0° |
| N1 | C4 | C3 | 121.7° | 120.0° |
| N1 | C4 | H5 | 119.1° | 120.0° |
| C6 | N2 | C3 | 116.1° | 120.0° |
| N2 | C6 | H7 | 119.0° | 120.0° |
| C4 | C3 | N2 | 121.9° | 120.0° |
| C4 | C3 | C2 | 120.8° | 120.0° |
| C3 | C4 | H5 | 119.1° | 120.0° |
| N2 | C3 | C2 | 117.3° | 120.0° |
| C3 | C2 | N3 | 112.2° | 109.4° |
| C3 | C2 | H1 | 108.8° | 109.4° |
| C2 | N3 | C7 | 120.4° | 120.0° |
| C2 | N3 | H8 | 106.7° | 120.0° |
| N3 | C2 | H1 | 109.5° | 109.5° |
| N3 | C7 | N4 | 118.3° | 119.1° |
| N3 | C7 | N5 | 116.1° | 119.0° |
| C7 | N3 | H8 | 106.7° | 120.0° |
| N4 | C7 | N5 | 125.5° | 121.9° |
| C7 | N4 | C8 | 115.1° | 120.9° |
| C7 | N5 | C10 | 115.4° | 120.9° |
| N4 | C8 | C9 | 123.7° | 119.0° |
| N4 | C8 | H9 | 118.1° | 120.5° |
| N5 | C10 | C9 | 123.5° | 119.0° |
| N5 | C10 | H10 | 118.2° | 120.5° |
| C8 | C9 | C10 | 116.7° | 118.3° |
| C8 | C9 | C11 | 118.0° | 120.8° |
| C9 | C8 | H9 | 118.1° | 120.5° |
| C10 | C9 | C11 | 125.0° | 120.9° |
| C9 | C10 | H10 | 118.3° | 120.5° |
| C9 | C11 | O1 | 121.3° | 120.0° |
| C9 | C11 | N6 | 119.9° | 120.0° |
| O1 | C11 | N6 | 118.7° | 120.1° |
| C11 | N6 | C15 | 126.7° | 127.0° |
| C11 | N6 | C12 | 120.0° | 127.0° |
| N6 | C15 | C14 | 105.1° | 103.2° |
| C15 | N6 | C12 | 112.1° | 106.0° |
| N6 | C15 | H16 | 110.5° | 110.6° |
| N6 | C15 | H15 | 110.5° | 110.7° |
| C15 | C14 | C16 | 110.7° | 110.5° |
| C15 | C14 | C19 | 112.3° | 110.4° |
| C15 | C14 | C13 | 104.0° | 103.6° |
| C14 | C15 | H16 | 110.6° | 110.6° |
| C14 | C15 | H15 | 110.6° | 110.7° |
| N6 | C12 | C13 | 104.3° | 107.1° |
| N6 | C12 | H11 | 110.8° | 109.9° |
| N6 | C12 | H12 | 110.7° | 110.0° |
| O2 | C17 | C16 | 111.0° | 109.3° |
| C17 | O2 | C18 | 113.3° | 114.3° |
| O2 | C17 | H19 | 109.1° | 109.5° |
| O2 | C17 | H20 | 109.1° | 109.5° |
| C17 | C16 | C14 | 111.1° | 109.2° |
| C17 | C16 | H18 | 109.0° | 109.5° |
| C17 | C16 | H17 | 109.1° | 109.5° |
| C16 | C17 | H19 | 109.1° | 109.5° |
| C16 | C17 | H20 | 109.1° | 109.5° |
| O2 | C18 | C19 | 110.9° | 109.3° |
| O2 | C18 | H22 | 109.1° | 109.5° |
| O2 | C18 | H21 | 109.1° | 109.6° |
| C18 | C19 | C14 | 110.6° | 109.2° |
| C19 | C18 | H22 | 109.1° | 109.5° |
| C19 | C18 | H21 | 109.1° | 109.5° |
| C18 | C19 | H23 | 109.2° | 109.5° |
| C18 | C19 | H24 | 109.2° | 109.5° |
| C16 | C14 | C19 | 109.1° | 110.9° |
| C16 | C14 | C13 | 109.8° | 110.6° |
| C14 | C16 | H18 | 109.1° | 109.6° |
| C14 | C16 | H17 | 109.1° | 109.5° |
| C19 | C14 | C13 | 110.8° | 110.6° |
| C14 | C19 | H23 | 109.2° | 109.6° |
| C14 | C19 | H24 | 109.2° | 109.5° |
| C14 | C13 | C12 | 105.0° | 104.9° |
| C14 | C13 | H13 | 110.6° | 110.4° |
| C14 | C13 | H14 | 110.6° | 110.3° |
| C12 | C13 | H13 | 110.6° | 110.3° |
| C12 | C13 | H14 | 110.6° | 110.3° |
| C13 | C12 | H11 | 110.7° | 109.9° |
| C13 | C12 | H12 | 110.8° | 109.9° |
| H13 | C13 | H14 | 109.5° | 110.4° |
| H22 | C18 | H21 | 109.5° | 109.5° |
| H18 | C16 | H17 | 109.5° | 109.5° |
| H23 | C19 | H24 | 109.5° | 109.5° |
| H2 | C1 | H3 | 109.5° | 109.5° |
| H2 | C1 | H4 | 109.5° | 109.5° |
| H3 | C1 | H4 | 109.5° | 109.5° |
| H11 | C12 | H12 | 109.5° | 110.1° |
| H16 | C15 | H15 | 109.5° | 110.7° |
| H19 | C17 | H20 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C1 | C2 | C3 | C4 | 103.3° | 85.0° |
| C1 | C2 | C3 | N2 | 74.8° | 95.0° |
| C1 | C2 | C3 | N3 | 120.8° | 120.0° |
| C1 | C2 | C3 | H1 | 117.9° | 120.0° |
| C1 | C2 | N3 | H1 | 118.9° | 120.0° |
| C1 | C2 | N3 | C7 | 178.6° | 85.0° |
| C1 | C2 | N3 | H8 | 59.8° | 94.7° |
| C2 | C1 | H2 | H3 | 120.0° | 120.0° |
| C2 | C1 | H2 | H4 | 120.0° | 119.9° |
| C2 | C1 | H3 | H4 | 120.0° | 120.0° |
| N1 | C5 | C6 | H6 | 180.0° | 180.0° |
| N1 | C5 | C6 | N2 | 0.6° | 0.3° |
| C5 | N1 | C4 | C3 | 0.7° | 0.0° |
| C5 | N1 | C4 | H5 | 179.3° | 179.7° |
| N1 | C5 | C6 | H7 | 179.4° | 179.7° |
| C6 | C5 | N1 | C4 | 0.2° | 0.0° |
| C5 | C6 | N2 | H7 | 180.0° | 179.4° |
| C5 | C6 | N2 | C3 | 0.8° | 0.6° |
| N1 | C4 | C3 | H5 | 180.0° | 179.7° |
| N1 | C4 | C3 | N2 | 0.5° | 0.3° |
| N1 | C4 | C3 | C2 | 177.5° | 179.7° |
| C4 | N1 | C5 | H6 | 179.8° | 179.9° |
| C6 | N2 | C3 | C4 | 0.3° | 0.6° |
| C6 | N2 | C3 | C2 | 178.4° | 179.5° |
| N2 | C6 | C5 | H6 | 179.4° | 179.7° |
| C4 | C3 | N2 | C2 | 178.1° | 179.9° |
| C4 | C3 | C2 | N3 | 135.9° | 155.0° |
| C4 | C3 | C2 | H1 | 14.6° | 35.0° |
| N2 | C3 | C2 | N3 | 46.0° | 25.1° |
| N2 | C3 | C4 | H5 | 179.5° | 180.0° |
| C3 | N2 | C6 | H7 | 179.2° | 180.0° |
| N2 | C3 | C2 | H1 | 167.3° | 145.0° |
| C3 | C2 | N3 | H1 | 120.9° | 119.9° |
| C3 | C2 | N3 | C7 | 61.2° | 155.0° |
| C3 | C2 | N3 | H8 | 60.3° | 25.4° |
| C2 | C3 | C4 | H5 | 2.5° | 0.1° |
| C3 | C2 | C1 | H2 | 180.0° | 60.0° |
| C3 | C2 | C1 | H3 | 60.0° | 180.0° |
| C3 | C2 | C1 | H4 | 60.0° | 60.0° |
| C2 | N3 | C7 | H8 | 121.5° | 179.6° |
| C2 | N3 | C7 | N4 | 0.4° | 179.7° |
| C2 | N3 | C7 | N5 | 178.1° | 0.6° |
| N3 | C2 | C1 | H2 | 57.4° | 180.0° |
| N3 | C2 | C1 | H3 | 62.6° | 60.0° |
| N3 | C2 | C1 | H4 | 177.4° | 60.0° |
| N3 | C7 | N4 | N5 | 177.5° | 179.7° |
| N3 | C7 | N4 | C8 | 177.6° | 180.0° |
| N3 | C7 | N5 | C10 | 177.0° | 180.0° |
| C7 | N3 | C2 | H1 | 59.7° | 35.1° |
| N4 | C7 | N5 | C10 | 0.5° | 0.3° |
| C7 | N4 | C8 | C9 | 0.0° | 0.1° |
| N4 | C7 | N3 | H8 | 122.0° | 0.1° |
| C7 | N4 | C8 | H9 | 179.9° | 180.0° |
| N5 | C7 | N4 | C8 | 0.2° | 0.3° |
| C7 | N5 | C10 | C9 | 1.4° | 0.0° |
| N5 | C7 | N3 | H8 | 60.3° | 179.8° |
| C7 | N5 | C10 | H10 | 178.5° | 180.0° |
| N4 | C8 | C9 | H9 | 180.0° | 180.0° |
| N4 | C8 | C9 | C10 | 0.9° | 0.2° |
| N4 | C8 | C9 | C11 | 174.4° | 180.0° |
| N5 | C10 | C9 | C8 | 1.6° | 0.3° |
| N5 | C10 | C9 | H10 | 180.0° | 180.0° |
| N5 | C10 | C9 | C11 | 174.6° | 180.0° |
| C8 | C9 | C10 | C11 | 173.0° | 179.8° |
| C8 | C9 | C11 | O1 | 23.5° | 23.8° |
| C8 | C9 | C11 | N6 | 159.9° | 156.2° |
| C8 | C9 | C10 | H10 | 178.3° | 179.7° |
| C10 | C9 | C11 | O1 | 149.4° | 155.9° |
| C10 | C9 | C11 | N6 | 27.2° | 24.0° |
| C10 | C9 | C8 | H9 | 179.1° | 179.7° |
| C9 | C11 | O1 | N6 | 176.6° | 179.9° |
| C9 | C11 | N6 | C15 | 18.7° | 176.6° |
| C9 | C11 | N6 | C12 | 174.9° | 3.4° |
| C11 | C9 | C8 | H9 | 5.6° | 0.0° |
| C11 | C9 | C10 | H10 | 5.4° | 0.0° |
| O1 | C11 | N6 | C15 | 164.6° | 3.5° |
| O1 | C11 | N6 | C12 | 1.7° | 176.5° |
| C11 | N6 | C15 | C12 | 167.2° | 180.0° |
| C11 | N6 | C15 | C14 | 161.1° | 141.6° |
| C11 | N6 | C12 | C13 | 178.6° | 154.8° |
| C11 | N6 | C12 | H11 | 59.4° | 85.9° |
| C11 | N6 | C12 | H12 | 62.2° | 35.4° |
| C11 | N6 | C15 | H16 | 41.8° | 100.1° |
| C11 | N6 | C15 | H15 | 79.6° | 23.0° |
| N6 | C15 | C14 | H16 | 119.3° | 118.4° |
| N6 | C15 | C14 | H15 | 119.3° | 118.5° |
| N6 | C15 | C14 | C16 | 95.1° | 154.9° |
| N6 | C15 | C14 | C19 | 142.7° | 82.0° |
| N6 | C15 | C14 | C13 | 22.8° | 36.4° |
| C15 | N6 | C12 | C13 | 13.2° | 25.2° |
| C15 | N6 | C12 | H11 | 132.4° | 94.1° |
| C15 | N6 | C12 | H12 | 106.0° | 144.5° |
| N6 | C15 | H16 | H15 | 122.0° | 123.1° |
| C14 | C15 | N6 | C12 | 6.1° | 38.4° |
| C15 | C14 | C16 | C17 | 72.9° | 67.6° |
| C15 | C14 | C19 | C18 | 71.3° | 67.6° |
| C15 | C14 | C16 | C19 | 124.1° | 122.7° |
| C15 | C14 | C16 | C13 | 114.3° | 114.2° |
| C15 | C14 | C19 | C13 | 115.9° | 114.1° |
| C15 | C14 | C13 | C12 | 30.9° | 21.1° |
| C15 | C14 | C13 | H13 | 150.2° | 140.0° |
| C15 | C14 | C13 | H14 | 88.4° | 97.8° |
| C15 | C14 | C16 | H18 | 47.3° | 172.5° |
| C15 | C14 | C16 | H17 | 166.9° | 52.3° |
| C15 | C14 | C19 | H23 | 168.6° | 172.5° |
| C15 | C14 | C19 | H24 | 48.9° | 52.3° |
| C14 | C15 | H16 | H15 | 122.0° | 123.2° |
| N6 | C12 | C13 | C14 | 27.2° | 1.8° |
| N6 | C12 | C13 | H11 | 119.2° | 119.3° |
| N6 | C12 | C13 | H12 | 119.2° | 119.4° |
| N6 | C12 | C13 | H13 | 146.5° | 117.1° |
| N6 | C12 | C13 | H14 | 92.1° | 120.6° |
| N6 | C12 | H11 | H12 | 122.4° | 121.3° |
| C12 | N6 | C15 | H16 | 125.4° | 80.0° |
| C12 | N6 | C15 | H15 | 113.2° | 156.9° |
| O2 | C17 | C16 | H19 | 120.2° | 119.9° |
| O2 | C17 | C16 | H20 | 120.2° | 120.0° |
| C17 | O2 | C18 | C19 | 61.3° | 61.7° |
| O2 | C17 | C16 | C14 | 54.9° | 56.4° |
| C17 | O2 | C18 | H22 | 178.5° | 58.2° |
| C17 | O2 | C18 | H21 | 59.0° | 178.2° |
| O2 | C17 | C16 | H18 | 175.1° | 63.6° |
| O2 | C17 | C16 | H17 | 65.4° | 176.3° |
| O2 | C17 | H19 | H20 | 119.3° | 120.0° |
| C16 | C17 | O2 | C18 | 60.3° | 61.8° |
| C17 | C16 | C14 | H18 | 120.2° | 119.9° |
| C17 | C16 | C14 | H17 | 120.3° | 119.9° |
| C17 | C16 | C14 | C19 | 51.2° | 55.1° |
| C17 | C16 | C14 | C13 | 172.8° | 178.2° |
| C17 | C16 | H18 | H17 | 119.3° | 120.1° |
| C16 | C17 | H19 | H20 | 119.3° | 120.1° |
| O2 | C18 | C19 | H22 | 120.2° | 119.9° |
| O2 | C18 | C19 | H21 | 120.2° | 120.0° |
| O2 | C18 | C19 | C14 | 56.6° | 56.3° |
| O2 | C18 | H22 | H21 | 119.3° | 120.1° |
| O2 | C18 | C19 | H23 | 63.5° | 63.7° |
| O2 | C18 | C19 | H24 | 176.8° | 176.3° |
| C18 | O2 | C17 | H19 | 60.0° | 178.3° |
| C18 | O2 | C17 | H20 | 179.5° | 58.2° |
| C18 | C19 | C14 | C16 | 51.9° | 55.1° |
| C18 | C19 | C14 | H23 | 120.2° | 119.9° |
| C18 | C19 | C14 | H24 | 120.2° | 119.9° |
| C18 | C19 | C14 | C13 | 172.9° | 178.2° |
| C19 | C18 | H22 | H21 | 119.4° | 120.1° |
| C18 | C19 | H23 | H24 | 119.5° | 120.1° |
| C16 | C14 | C19 | C13 | 121.0° | 123.1° |
| C16 | C14 | C13 | C12 | 87.6° | 139.5° |
| C16 | C14 | C13 | H13 | 31.7° | 101.6° |
| C16 | C14 | C13 | H14 | 153.1° | 20.6° |
| C14 | C16 | H18 | H17 | 119.3° | 120.2° |
| C16 | C14 | C19 | H23 | 68.3° | 64.8° |
| C16 | C14 | C19 | H24 | 172.1° | 175.1° |
| C16 | C14 | C15 | H16 | 24.2° | 36.6° |
| C16 | C14 | C15 | H15 | 145.6° | 86.6° |
| C14 | C16 | C17 | H19 | 65.3° | 176.3° |
| C14 | C16 | C17 | H20 | 175.1° | 63.6° |
| C19 | C14 | C13 | C12 | 151.8° | 97.2° |
| C19 | C14 | C13 | H13 | 88.9° | 21.6° |
| C19 | C14 | C13 | H14 | 32.5° | 143.9° |
| C14 | C19 | C18 | H22 | 176.8° | 63.6° |
| C14 | C19 | C18 | H21 | 63.6° | 176.4° |
| C19 | C14 | C16 | H18 | 171.4° | 64.8° |
| C19 | C14 | C16 | H17 | 69.1° | 175.1° |
| C14 | C19 | H23 | H24 | 119.5° | 120.1° |
| C19 | C14 | C15 | H16 | 98.0° | 159.6° |
| C19 | C14 | C15 | H15 | 23.4° | 36.4° |
| C14 | C13 | C12 | H13 | 119.3° | 118.9° |
| C14 | C13 | C12 | H14 | 119.3° | 118.9° |
| C14 | C13 | H13 | H14 | 122.1° | 122.2° |
| C13 | C14 | C16 | H18 | 67.0° | 58.3° |
| C13 | C14 | C16 | H17 | 52.5° | 61.8° |
| C13 | C14 | C19 | H23 | 52.7° | 58.3° |
| C13 | C14 | C19 | H24 | 67.0° | 61.8° |
| C14 | C13 | C12 | H11 | 146.4° | 117.5° |
| C14 | C13 | C12 | H12 | 92.0° | 121.2° |
| C13 | C14 | C15 | H16 | 142.1° | 82.0° |
| C13 | C14 | C15 | H15 | 96.5° | 154.9° |
| C12 | C13 | H13 | H14 | 122.1° | 122.2° |
| C13 | C12 | H11 | H12 | 122.4° | 121.2° |
| H8 | N3 | C2 | H1 | 178.8° | 145.3° |
| H7 | C6 | C5 | H6 | 0.6° | 0.3° |
| H13 | C13 | C12 | H11 | 94.4° | 123.6° |
| H13 | C13 | C12 | H12 | 27.3° | 2.3° |
| H14 | C13 | C12 | H11 | 27.0° | 1.3° |
| H14 | C13 | C12 | H12 | 148.7° | 120.0° |
| H22 | C18 | C19 | H23 | 56.7° | 176.5° |
| H22 | C18 | C19 | H24 | 63.0° | 56.4° |
| H21 | C18 | C19 | H23 | 176.2° | 56.4° |
| H21 | C18 | C19 | H24 | 56.6° | 63.7° |
| H18 | C16 | C17 | H19 | 54.9° | 56.3° |
| H18 | C16 | C17 | H20 | 64.7° | 176.4° |
| H17 | C16 | C17 | H19 | 174.4° | 63.8° |
| H17 | C16 | C17 | H20 | 54.8° | 56.3° |
| H2 | C1 | H3 | H4 | 120.0° | 120.0° |
| H2 | C1 | C2 | H1 | 62.0° | 60.0° |
| H3 | C1 | C2 | H1 | 178.0° | 60.0° |
| H4 | C1 | C2 | H1 | 58.0° | 179.9° |
