9SS
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C7 | C6 | sing | 1.53Å | 1.51Å | |
| C7 | C5 | sing | 1.53Å | 1.52Å | |
| C10 | N5 | doub | 1.32Å | 1.36Å | Aromatic |
| C10 | N4 | sing | 1.32Å | 1.36Å | Aromatic |
| N5 | C11 | sing | 1.32Å | 1.35Å | Aromatic |
| N4 | C9 | doub | 1.32Å | 1.35Å | Aromatic |
| C11 | C8 | doub | 1.39Å | 1.40Å | Aromatic |
| C9 | C8 | sing | 1.39Å | 1.40Å | Aromatic |
| C8 | C5 | sing | 1.51Å | 1.47Å | |
| C6 | C5 | sing | 1.53Å | 1.52Å | |
| C5 | N3 | sing | 1.47Å | 1.44Å | |
| N3 | C4 | sing | 1.38Å | 1.37Å | |
| C4 | N1 | doub | 1.33Å | 1.39Å | Aromatic |
| C4 | N2 | sing | 1.33Å | 1.40Å | Aromatic |
| N1 | C3 | sing | 1.32Å | 1.35Å | Aromatic |
| N2 | C1 | doub | 1.32Å | 1.34Å | Aromatic |
| C3 | C2 | doub | 1.40Å | 1.40Å | Aromatic |
| C1 | C2 | sing | 1.40Å | 1.40Å | Aromatic |
| C2 | C12 | sing | 1.48Å | 1.47Å | |
| C12 | O1 | doub | 1.22Å | 1.23Å | |
| C12 | N6 | sing | 1.35Å | 1.40Å | |
| C17 | N6 | sing | 1.47Å | 1.46Å | |
| C17 | C16 | sing | 1.53Å | 1.55Å | |
| N7 | C18 | trip | 1.14Å | 1.16Å | |
| C18 | C16 | sing | 1.47Å | 1.45Å | |
| N6 | C13 | sing | 1.47Å | 1.47Å | |
| C16 | C15 | sing | 1.53Å | 1.53Å | |
| C13 | C14 | sing | 1.53Å | 1.54Å | |
| C15 | C14 | sing | 1.53Å | 1.52Å | |
| N3 | H3 | sing | 0.97Å | 1.00Å | |
| C7 | H7 | sing | 1.09Å | 1.10Å | |
| C7 | H6 | sing | 1.09Å | 1.10Å | |
| C6 | H5 | sing | 1.09Å | 1.10Å | |
| C6 | H4 | sing | 1.09Å | 1.10Å | |
| C9 | H8 | sing | 1.08Å | 1.08Å | |
| C13 | H12 | sing | 1.09Å | 1.10Å | |
| C13 | H11 | sing | 1.09Å | 1.10Å | |
| C16 | H17 | sing | 1.09Å | 1.10Å | |
| C1 | H1 | sing | 1.08Å | 1.08Å | |
| C3 | H2 | sing | 1.08Å | 1.08Å | |
| C10 | H9 | sing | 1.08Å | 1.08Å | |
| C11 | H10 | sing | 1.08Å | 1.08Å | |
| C14 | H14 | sing | 1.09Å | 1.10Å | |
| C14 | H13 | sing | 1.09Å | 1.10Å | |
| C15 | H15 | sing | 1.09Å | 1.10Å | |
| C15 | H16 | sing | 1.09Å | 1.10Å | |
| C17 | H19 | sing | 1.09Å | 1.10Å | |
| C17 | H18 | sing | 1.09Å | 1.10Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C6 | C7 | C5 | 60.2° | 60.0° |
| C7 | C6 | C5 | 60.4° | 60.0° |
| C6 | C7 | H7 | 120.0° | 117.5° |
| C6 | C7 | H6 | 119.9° | 117.6° |
| C7 | C6 | H5 | 119.9° | 117.5° |
| C7 | C6 | H4 | 119.9° | 117.5° |
| C7 | C5 | C8 | 120.2° | 117.5° |
| C7 | C5 | C6 | 59.4° | 60.0° |
| C7 | C5 | N3 | 116.2° | 117.5° |
| C5 | C7 | H7 | 120.0° | 117.5° |
| C5 | C7 | H6 | 119.9° | 117.5° |
| N5 | C10 | N4 | 126.6° | 121.8° |
| C10 | N5 | C11 | 116.0° | 120.8° |
| N5 | C10 | H9 | 116.7° | 119.1° |
| C10 | N4 | C9 | 115.6° | 120.8° |
| N4 | C10 | H9 | 116.7° | 119.1° |
| N5 | C11 | C8 | 122.2° | 119.1° |
| N5 | C11 | H10 | 118.9° | 120.4° |
| N4 | C9 | C8 | 122.5° | 119.1° |
| N4 | C9 | H8 | 118.7° | 120.5° |
| C11 | C8 | C9 | 117.2° | 118.4° |
| C11 | C8 | C5 | 122.2° | 120.8° |
| C8 | C11 | H10 | 118.9° | 120.4° |
| C9 | C8 | C5 | 120.6° | 120.8° |
| C8 | C9 | H8 | 118.8° | 120.4° |
| C8 | C5 | C6 | 120.2° | 117.5° |
| C8 | C5 | N3 | 112.4° | 115.6° |
| C6 | C5 | N3 | 118.9° | 117.5° |
| C5 | C6 | H5 | 119.9° | 117.5° |
| C5 | C6 | H4 | 119.9° | 117.5° |
| C5 | N3 | C4 | 121.8° | 120.0° |
| C5 | N3 | H3 | 106.3° | 120.0° |
| N3 | C4 | N1 | 119.1° | 119.1° |
| N3 | C4 | N2 | 115.1° | 119.1° |
| C4 | N3 | H3 | 106.3° | 120.0° |
| N1 | C4 | N2 | 125.8° | 121.9° |
| C4 | N1 | C3 | 114.9° | 120.9° |
| C4 | N2 | C1 | 115.3° | 120.9° |
| N1 | C3 | C2 | 123.4° | 119.0° |
| N1 | C3 | H2 | 118.3° | 120.5° |
| N2 | C1 | C2 | 123.3° | 119.0° |
| N2 | C1 | H1 | 118.4° | 120.5° |
| C3 | C2 | C1 | 117.0° | 118.3° |
| C3 | C2 | C12 | 120.3° | 120.8° |
| C2 | C3 | H2 | 118.3° | 120.5° |
| C1 | C2 | C12 | 122.3° | 120.9° |
| C2 | C1 | H1 | 118.4° | 120.5° |
| C2 | C12 | O1 | 121.1° | 120.0° |
| C2 | C12 | N6 | 118.6° | 120.0° |
| O1 | C12 | N6 | 120.3° | 120.1° |
| C12 | N6 | C17 | 124.5° | 120.6° |
| C12 | N6 | C13 | 121.8° | 120.7° |
| N6 | C17 | C16 | 109.8° | 108.8° |
| C17 | N6 | C13 | 113.7° | 118.7° |
| N6 | C17 | H19 | 109.4° | 109.6° |
| N6 | C17 | H18 | 109.4° | 109.6° |
| C17 | C16 | C18 | 108.4° | 109.5° |
| C17 | C16 | C15 | 110.7° | 109.3° |
| C17 | C16 | H17 | 108.8° | 109.5° |
| C16 | C17 | H19 | 109.4° | 109.5° |
| C16 | C17 | H18 | 109.4° | 109.5° |
| N7 | C18 | C16 | 179.7° | 180.0° |
| C18 | C16 | C15 | 109.8° | 109.5° |
| C18 | C16 | H17 | 110.1° | 109.5° |
| N6 | C13 | C14 | 109.0° | 108.8° |
| N6 | C13 | H12 | 109.6° | 109.6° |
| N6 | C13 | H11 | 109.6° | 109.7° |
| C16 | C15 | C14 | 109.5° | 109.5° |
| C15 | C16 | H17 | 109.0° | 109.5° |
| C16 | C15 | H15 | 109.4° | 109.5° |
| C16 | C15 | H16 | 109.4° | 109.4° |
| C13 | C14 | C15 | 110.1° | 109.3° |
| C14 | C13 | H12 | 109.6° | 109.6° |
| C14 | C13 | H11 | 109.6° | 109.6° |
| C13 | C14 | H14 | 109.3° | 109.5° |
| C13 | C14 | H13 | 109.3° | 109.5° |
| C15 | C14 | H14 | 109.3° | 109.5° |
| C15 | C14 | H13 | 109.3° | 109.6° |
| C14 | C15 | H15 | 109.5° | 109.5° |
| C14 | C15 | H16 | 109.5° | 109.4° |
| H7 | C7 | H6 | 109.5° | 115.5° |
| H5 | C6 | H4 | 109.5° | 115.6° |
| H12 | C13 | H11 | 109.5° | 109.6° |
| H14 | C14 | H13 | 109.4° | 109.5° |
| H15 | C15 | H16 | 109.5° | 109.5° |
| H19 | C17 | H18 | 109.5° | 109.7° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C6 | C7 | C5 | H7 | 109.6° | 107.5° |
| C6 | C7 | C5 | H6 | 109.5° | 107.6° |
| C7 | C6 | C5 | C8 | 109.4° | 107.5° |
| C7 | C6 | C5 | H5 | 109.6° | 107.5° |
| C7 | C6 | C5 | H4 | 109.6° | 107.5° |
| C6 | C7 | C5 | N3 | 109.6° | 107.5° |
| C6 | C7 | H7 | H6 | 144.6° | 145.8° |
| C7 | C6 | H5 | H4 | 144.5° | 145.7° |
| C7 | C5 | C8 | C11 | 94.3° | 39.4° |
| C7 | C5 | C8 | C9 | 88.2° | 140.6° |
| C7 | C5 | C8 | N3 | 142.4° | 145.7° |
| C7 | C5 | N3 | C4 | 146.6° | 59.5° |
| C7 | C5 | N3 | H3 | 91.7° | 120.8° |
| C5 | C7 | H7 | H6 | 144.6° | 145.6° |
| N5 | C10 | N4 | H9 | 180.0° | 179.7° |
| N5 | C10 | N4 | C9 | 0.8° | 0.0° |
| C10 | N5 | C11 | C8 | 0.8° | 0.6° |
| C10 | N5 | C11 | H10 | 179.2° | 180.0° |
| N4 | C10 | N5 | C11 | 0.3° | 0.3° |
| C10 | N4 | C9 | C8 | 0.1° | 0.0° |
| C10 | N4 | C9 | H8 | 179.9° | 179.7° |
| N5 | C11 | C8 | H10 | 180.0° | 179.4° |
| N5 | C11 | C8 | C9 | 1.4° | 0.6° |
| N5 | C11 | C8 | C5 | 179.0° | 179.4° |
| C11 | N5 | C10 | H9 | 179.6° | 179.9° |
| N4 | C9 | C8 | C11 | 0.9° | 0.3° |
| N4 | C9 | C8 | H8 | 180.0° | 179.7° |
| N4 | C9 | C8 | C5 | 178.6° | 179.7° |
| C9 | N4 | C10 | H9 | 179.2° | 179.8° |
| C11 | C8 | C9 | C5 | 177.6° | 180.0° |
| C11 | C8 | C5 | C6 | 24.4° | 29.2° |
| C11 | C8 | C5 | N3 | 123.3° | 174.8° |
| C11 | C8 | C9 | H8 | 179.1° | 180.0° |
| C9 | C8 | C5 | C6 | 158.1° | 150.8° |
| C9 | C8 | C5 | N3 | 54.2° | 5.1° |
| C9 | C8 | C11 | H10 | 178.5° | 180.0° |
| C8 | C5 | C6 | N3 | 145.6° | 145.0° |
| C8 | C5 | N3 | C4 | 69.4° | 86.3° |
| C8 | C5 | N3 | H3 | 52.3° | 93.5° |
| C8 | C5 | C7 | H7 | 0.2° | 0.1° |
| C8 | C5 | C7 | H6 | 141.1° | 145.0° |
| C8 | C5 | C6 | H5 | 141.1° | 145.0° |
| C8 | C5 | C6 | H4 | 0.2° | 0.0° |
| C5 | C8 | C9 | H8 | 1.4° | 0.0° |
| C5 | C8 | C11 | H10 | 1.0° | 0.0° |
| C6 | C5 | N3 | C4 | 78.7° | 128.1° |
| C6 | C5 | N3 | H3 | 159.6° | 52.2° |
| C5 | C6 | H5 | H4 | 144.5° | 145.7° |
| C5 | N3 | C4 | H3 | 121.7° | 179.8° |
| C5 | N3 | C4 | N1 | 6.0° | 174.5° |
| C5 | N3 | C4 | N2 | 174.3° | 5.3° |
| N3 | C5 | C7 | H7 | 140.9° | 145.0° |
| N3 | C5 | C7 | H6 | 0.1° | 0.1° |
| N3 | C5 | C6 | H5 | 4.6° | 0.0° |
| N3 | C5 | C6 | H4 | 145.4° | 145.0° |
| N3 | C4 | N1 | N2 | 179.7° | 179.7° |
| N3 | C4 | N1 | C3 | 177.0° | 179.8° |
| N3 | C4 | N2 | C1 | 176.4° | 180.0° |
| N1 | C4 | N2 | C1 | 3.9° | 0.3° |
| C4 | N1 | C3 | C2 | 1.2° | 0.5° |
| N1 | C4 | N3 | H3 | 127.7° | 5.8° |
| C4 | N1 | C3 | H2 | 178.8° | 179.7° |
| N2 | C4 | N1 | C3 | 3.4° | 0.5° |
| C4 | N2 | C1 | C2 | 0.1° | 0.1° |
| N2 | C4 | N3 | H3 | 52.6° | 174.5° |
| C4 | N2 | C1 | H1 | 179.9° | 180.0° |
| N1 | C3 | C2 | H2 | 180.0° | 179.8° |
| N1 | C3 | C2 | C1 | 4.8° | 0.2° |
| N1 | C3 | C2 | C12 | 177.5° | 179.8° |
| N2 | C1 | C2 | C3 | 4.2° | 0.0° |
| N2 | C1 | C2 | H1 | 180.0° | 179.9° |
| N2 | C1 | C2 | C12 | 176.8° | 180.0° |
| C3 | C2 | C1 | C12 | 172.6° | 180.0° |
| C3 | C2 | C12 | O1 | 43.9° | 45.6° |
| C3 | C2 | C12 | N6 | 137.6° | 134.4° |
| C3 | C2 | C1 | H1 | 175.8° | 179.9° |
| C1 | C2 | C12 | O1 | 128.5° | 134.4° |
| C1 | C2 | C12 | N6 | 50.1° | 45.5° |
| C1 | C2 | C3 | H2 | 175.2° | 179.9° |
| C2 | C12 | O1 | N6 | 178.5° | 179.9° |
| C2 | C12 | N6 | C17 | 17.5° | 175.8° |
| C2 | C12 | N6 | C13 | 164.4° | 4.2° |
| C12 | C2 | C1 | H1 | 3.2° | 0.1° |
| C12 | C2 | C3 | H2 | 2.5° | 0.0° |
| O1 | C12 | N6 | C17 | 164.0° | 4.3° |
| O1 | C12 | N6 | C13 | 14.1° | 175.7° |
| C12 | N6 | C17 | C13 | 178.2° | 180.0° |
| C12 | N6 | C17 | C16 | 123.7° | 126.4° |
| C12 | N6 | C13 | C14 | 121.7° | 126.4° |
| C12 | N6 | C13 | H12 | 1.8° | 6.6° |
| C12 | N6 | C13 | H11 | 118.3° | 113.8° |
| C12 | N6 | C17 | H19 | 116.3° | 6.6° |
| C12 | N6 | C17 | H18 | 3.6° | 113.9° |
| N6 | C17 | C16 | H19 | 120.0° | 119.8° |
| N6 | C17 | C16 | H18 | 120.1° | 119.8° |
| N6 | C17 | C16 | C18 | 175.4° | 174.6° |
| N6 | C17 | C16 | C15 | 54.9° | 54.7° |
| C17 | N6 | C13 | C14 | 60.0° | 53.6° |
| C17 | N6 | C13 | H12 | 179.9° | 173.4° |
| C17 | N6 | C13 | H11 | 60.0° | 66.2° |
| N6 | C17 | C16 | H17 | 64.8° | 65.4° |
| N6 | C17 | H19 | H18 | 119.9° | 120.4° |
| C17 | C16 | C18 | N7 | 90.7° | 82.2° |
| C17 | C16 | C18 | C15 | 121.1° | 119.8° |
| C17 | C16 | C18 | H17 | 118.9° | 120.1° |
| C16 | C17 | N6 | C13 | 58.1° | 53.6° |
| C17 | C16 | C15 | H17 | 119.6° | 120.0° |
| C17 | C16 | C15 | C14 | 55.6° | 61.4° |
| C17 | C16 | C15 | H15 | 64.4° | 58.6° |
| C17 | C16 | C15 | H16 | 175.6° | 178.6° |
| C16 | C17 | H19 | H18 | 119.8° | 120.3° |
| N7 | C18 | C16 | C15 | 148.3° | 158.0° |
| N7 | C18 | C16 | H17 | 28.3° | 37.9° |
| C18 | C16 | C15 | H17 | 120.7° | 120.1° |
| C18 | C16 | C15 | C14 | 175.3° | 178.7° |
| C18 | C16 | C15 | H15 | 55.3° | 61.3° |
| C18 | C16 | C15 | H16 | 64.7° | 58.7° |
| C18 | C16 | C17 | H19 | 55.4° | 65.6° |
| C18 | C16 | C17 | H18 | 64.5° | 54.8° |
| N6 | C13 | C14 | H12 | 119.9° | 119.8° |
| N6 | C13 | C14 | H11 | 119.9° | 119.9° |
| N6 | C13 | C14 | C15 | 58.5° | 54.7° |
| N6 | C13 | H12 | H11 | 120.2° | 120.4° |
| N6 | C13 | C14 | H14 | 61.6° | 65.3° |
| N6 | C13 | C14 | H13 | 178.6° | 174.7° |
| C13 | N6 | C17 | H19 | 61.9° | 173.4° |
| C13 | N6 | C17 | H18 | 178.2° | 66.1° |
| C16 | C15 | C14 | C13 | 57.5° | 61.4° |
| C16 | C15 | C14 | H15 | 120.0° | 120.0° |
| C16 | C15 | C14 | H16 | 120.0° | 120.0° |
| C16 | C15 | C14 | H14 | 62.6° | 58.5° |
| C16 | C15 | C14 | H13 | 177.6° | 178.6° |
| C16 | C15 | H15 | H16 | 119.9° | 120.0° |
| C15 | C16 | C17 | H19 | 65.1° | 174.5° |
| C15 | C16 | C17 | H18 | 175.0° | 65.1° |
| C13 | C14 | C15 | H14 | 120.1° | 119.9° |
| C13 | C14 | C15 | H13 | 120.1° | 120.0° |
| C14 | C13 | H12 | H11 | 120.2° | 120.3° |
| C13 | C14 | H14 | H13 | 119.7° | 120.0° |
| C13 | C14 | C15 | H15 | 62.5° | 58.6° |
| C13 | C14 | C15 | H16 | 177.5° | 178.7° |
| C15 | C14 | C13 | H12 | 178.5° | 174.4° |
| C15 | C14 | C13 | H11 | 61.4° | 65.3° |
| C14 | C15 | C16 | H17 | 64.0° | 58.6° |
| C15 | C14 | H14 | H13 | 119.7° | 120.2° |
| C14 | C15 | H15 | H16 | 120.0° | 120.0° |
| H7 | C7 | C6 | H5 | 140.9° | 145.0° |
| H7 | C7 | C6 | H4 | 0.0° | 0.0° |
| H6 | C7 | C6 | H5 | 0.0° | 0.0° |
| H6 | C7 | C6 | H4 | 140.9° | 145.0° |
| H12 | C13 | C14 | H14 | 58.4° | 54.4° |
| H12 | C13 | C14 | H13 | 61.4° | 65.6° |
| H11 | C13 | C14 | H14 | 178.5° | 174.8° |
| H11 | C13 | C14 | H13 | 58.7° | 54.7° |
| H17 | C16 | C15 | H15 | 175.9° | 178.6° |
| H17 | C16 | C15 | H16 | 56.0° | 61.4° |
| H17 | C16 | C17 | H19 | 175.2° | 54.5° |
| H17 | C16 | C17 | H18 | 55.3° | 174.9° |
| H14 | C14 | C15 | H15 | 177.4° | 178.6° |
| H14 | C14 | C15 | H16 | 57.4° | 61.4° |
| H13 | C14 | C15 | H15 | 57.6° | 61.3° |
| H13 | C14 | C15 | H16 | 62.4° | 58.7° |
