S9K
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C1 | C | sing | 1.51Å | 1.53Å | |
| C1 | C2 | sing | 1.49Å | 1.51Å | |
| C | C9 | sing | 1.50Å | 1.53Å | |
| C17 | C18 | doub | 1.38Å | 1.38Å | Aromatic |
| C17 | C16 | sing | 1.38Å | 1.38Å | Aromatic |
| C9 | C8 | sing | 1.49Å | 1.51Å | |
| C18 | C19 | sing | 1.38Å | 1.39Å | Aromatic |
| C2 | O | doub | 1.21Å | 1.23Å | |
| C2 | N | sing | 1.30Å | 1.35Å | |
| C16 | C15 | doub | 1.38Å | 1.39Å | Aromatic |
| C19 | C14 | doub | 1.39Å | 1.39Å | Aromatic |
| N | C3 | sing | 1.37Å | 1.41Å | |
| C8 | C3 | doub | 1.38Å | 1.40Å | Aromatic |
| C8 | C7 | sing | 1.39Å | 1.39Å | Aromatic |
| C3 | C4 | sing | 1.41Å | 1.39Å | Aromatic |
| C15 | C14 | sing | 1.39Å | 1.39Å | Aromatic |
| C7 | C6 | doub | 1.39Å | 1.40Å | Aromatic |
| C14 | N2 | sing | 1.40Å | 1.41Å | |
| C4 | C5 | doub | 1.37Å | 1.38Å | Aromatic |
| C6 | C5 | sing | 1.40Å | 1.39Å | Aromatic |
| C6 | C10 | sing | 1.48Å | 1.49Å | |
| N3 | C10 | doub | 1.33Å | 1.35Å | Aromatic |
| N3 | C13 | sing | 1.32Å | 1.35Å | Aromatic |
| N2 | C13 | sing | 1.39Å | 1.37Å | |
| C10 | C11 | sing | 1.40Å | 1.39Å | Aromatic |
| C13 | N1 | doub | 1.32Å | 1.34Å | Aromatic |
| N1 | C12 | sing | 1.32Å | 1.34Å | Aromatic |
| C11 | C12 | doub | 1.38Å | 1.38Å | Aromatic |
| C7 | H1 | sing | 1.08Å | 1.08Å | |
| C9 | H2 | sing | 1.09Å | 1.10Å | |
| C9 | H3 | sing | 1.09Å | 1.10Å | |
| N2 | H4 | sing | 0.97Å | 1.00Å | |
| C4 | H5 | sing | 1.08Å | 1.08Å | |
| C1 | H6 | sing | 1.09Å | 1.10Å | |
| C1 | H7 | sing | 1.09Å | 1.10Å | |
| N | H8 | sing | 0.97Å | 1.00Å | |
| C | H9 | sing | 1.09Å | 1.10Å | |
| C | H10 | sing | 1.09Å | 1.10Å | |
| C5 | H11 | sing | 1.08Å | 1.08Å | |
| C12 | H12 | sing | 1.08Å | 1.08Å | |
| C11 | H13 | sing | 1.08Å | 1.08Å | |
| C19 | H14 | sing | 1.08Å | 1.08Å | |
| C18 | H15 | sing | 1.08Å | 1.08Å | |
| C17 | H16 | sing | 1.08Å | 1.08Å | |
| C16 | H17 | sing | 1.08Å | 1.08Å | |
| C15 | H18 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C | C1 | C2 | 113.7° | 111.9° |
| C1 | C | C9 | 112.7° | 113.5° |
| C | C1 | H6 | 108.4° | 109.0° |
| C | C1 | H7 | 108.4° | 108.9° |
| C1 | C | H9 | 108.6° | 108.6° |
| C1 | C | H10 | 108.7° | 108.6° |
| C1 | C2 | O | 121.7° | 116.3° |
| C1 | C2 | N | 117.2° | 127.2° |
| C2 | C1 | H6 | 108.4° | 109.0° |
| C2 | C1 | H7 | 108.4° | 109.0° |
| C | C9 | C8 | 114.2° | 115.8° |
| C | C9 | H2 | 108.3° | 108.2° |
| C | C9 | H3 | 108.3° | 108.1° |
| C9 | C | H9 | 108.7° | 108.8° |
| C9 | C | H10 | 108.6° | 108.7° |
| C18 | C17 | C16 | 119.8° | 120.2° |
| C17 | C18 | C19 | 120.4° | 120.1° |
| C17 | C18 | H15 | 119.8° | 120.0° |
| C18 | C17 | H16 | 120.1° | 119.9° |
| C17 | C16 | C15 | 120.4° | 120.0° |
| C16 | C17 | H16 | 120.1° | 119.9° |
| C17 | C16 | H17 | 119.8° | 120.0° |
| C9 | C8 | C3 | 121.2° | 125.3° |
| C9 | C8 | C7 | 120.0° | 115.3° |
| C8 | C9 | H2 | 108.3° | 108.2° |
| C8 | C9 | H3 | 108.3° | 108.2° |
| C18 | C19 | C14 | 119.9° | 119.9° |
| C18 | C19 | H14 | 120.1° | 120.1° |
| C19 | C18 | H15 | 119.8° | 119.9° |
| O | C2 | N | 121.1° | 116.5° |
| C2 | N | C3 | 126.0° | 136.5° |
| C2 | N | H8 | 117.0° | 111.8° |
| C16 | C15 | C14 | 120.0° | 120.0° |
| C15 | C16 | H17 | 119.8° | 120.0° |
| C16 | C15 | H18 | 120.0° | 120.0° |
| C19 | C14 | C15 | 119.4° | 119.8° |
| C19 | C14 | N2 | 122.1° | 120.0° |
| C14 | C19 | H14 | 120.0° | 120.0° |
| N | C3 | C8 | 121.3° | 126.3° |
| N | C3 | C4 | 118.6° | 114.7° |
| C3 | N | H8 | 117.0° | 111.7° |
| C3 | C8 | C7 | 118.8° | 119.4° |
| C8 | C3 | C4 | 120.1° | 118.9° |
| C8 | C7 | C6 | 121.6° | 121.5° |
| C8 | C7 | H1 | 119.2° | 119.3° |
| C3 | C4 | C5 | 120.0° | 121.6° |
| C3 | C4 | H5 | 120.0° | 119.2° |
| C15 | C14 | N2 | 118.5° | 120.1° |
| C14 | C15 | H18 | 120.0° | 120.0° |
| C7 | C6 | C5 | 118.1° | 119.1° |
| C7 | C6 | C10 | 120.7° | 120.5° |
| C6 | C7 | H1 | 119.2° | 119.2° |
| C14 | N2 | C13 | 133.1° | 120.0° |
| C14 | N2 | H4 | 113.4° | 120.0° |
| C4 | C5 | C6 | 121.3° | 119.4° |
| C5 | C4 | H5 | 120.0° | 119.2° |
| C4 | C5 | H11 | 119.4° | 120.3° |
| C5 | C6 | C10 | 121.1° | 120.4° |
| C6 | C5 | H11 | 119.4° | 120.3° |
| C6 | C10 | N3 | 116.5° | 120.5° |
| C6 | C10 | C11 | 121.9° | 120.6° |
| C10 | N3 | C13 | 116.3° | 120.6° |
| N3 | C10 | C11 | 121.4° | 118.9° |
| N3 | C13 | N2 | 120.2° | 119.1° |
| N3 | C13 | N1 | 126.4° | 121.7° |
| N2 | C13 | N1 | 113.4° | 119.1° |
| C13 | N2 | H4 | 113.5° | 120.0° |
| C10 | C11 | C12 | 116.9° | 118.4° |
| C10 | C11 | H13 | 121.5° | 120.7° |
| C13 | N1 | C12 | 115.2° | 121.0° |
| N1 | C12 | C11 | 123.7° | 119.3° |
| N1 | C12 | H12 | 118.1° | 120.4° |
| C11 | C12 | H12 | 118.2° | 120.3° |
| C12 | C11 | H13 | 121.5° | 120.8° |
| H2 | C9 | H3 | 109.5° | 108.1° |
| H6 | C1 | H7 | 109.5° | 108.9° |
| H9 | C | H10 | 109.5° | 108.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C | C1 | C2 | H6 | 120.6° | 120.7° |
| C | C1 | C2 | H7 | 120.6° | 120.5° |
| C1 | C | C9 | H9 | 120.5° | 121.0° |
| C1 | C | C9 | H10 | 120.5° | 121.0° |
| C1 | C | C9 | C8 | 80.3° | 77.3° |
| C | C1 | C2 | O | 120.4° | 143.7° |
| C | C1 | C2 | N | 58.3° | 35.1° |
| C1 | C | C9 | H2 | 159.0° | 44.3° |
| C1 | C | C9 | H3 | 40.4° | 161.2° |
| C | C1 | H6 | H7 | 118.1° | 118.7° |
| C1 | C | H9 | H10 | 118.5° | 118.0° |
| C2 | C1 | C | C9 | 66.7° | 73.5° |
| C1 | C2 | O | N | 178.6° | 179.0° |
| C1 | C2 | N | C3 | 72.0° | 7.7° |
| C2 | C1 | H6 | H7 | 118.1° | 118.8° |
| C1 | C2 | N | H8 | 108.0° | 171.2° |
| C2 | C1 | C | H9 | 53.8° | 165.4° |
| C2 | C1 | C | H10 | 172.8° | 47.5° |
| C | C9 | C8 | H2 | 120.7° | 121.6° |
| C | C9 | C8 | H3 | 120.7° | 121.4° |
| C | C9 | C8 | C3 | 56.6° | 35.6° |
| C | C9 | C8 | C7 | 121.9° | 144.4° |
| C | C9 | H2 | H3 | 117.9° | 116.8° |
| C9 | C | C1 | H6 | 53.9° | 165.8° |
| C9 | C | C1 | H7 | 172.7° | 47.1° |
| C9 | C | H9 | H10 | 118.5° | 118.1° |
| C18 | C17 | C16 | H16 | 180.0° | 179.9° |
| C17 | C18 | C19 | H15 | 180.0° | 180.0° |
| C18 | C17 | C16 | C15 | 0.0° | 0.2° |
| C17 | C18 | C19 | C14 | 0.1° | 0.0° |
| C17 | C18 | C19 | H14 | 179.9° | 179.9° |
| C18 | C17 | C16 | H17 | 179.9° | 179.9° |
| C16 | C17 | C18 | C19 | 0.2° | 0.0° |
| C17 | C16 | C15 | H17 | 180.0° | 179.9° |
| C17 | C16 | C15 | C14 | 0.3° | 0.5° |
| C16 | C17 | C18 | H15 | 179.8° | 180.0° |
| C17 | C16 | C15 | H18 | 179.7° | 180.0° |
| C9 | C8 | C3 | N | 1.3° | 0.5° |
| C9 | C8 | C3 | C7 | 178.4° | 180.0° |
| C9 | C8 | C3 | C4 | 177.9° | 179.2° |
| C9 | C8 | C7 | C6 | 177.7° | 179.7° |
| C9 | C8 | C7 | H1 | 2.3° | 0.5° |
| C8 | C9 | H2 | H3 | 117.9° | 117.0° |
| C8 | C9 | C | H9 | 40.1° | 161.6° |
| C8 | C9 | C | H10 | 159.2° | 43.7° |
| C18 | C19 | C14 | H14 | 180.0° | 179.9° |
| C18 | C19 | C14 | C15 | 0.2° | 0.3° |
| C18 | C19 | C14 | N2 | 179.4° | 180.0° |
| C19 | C18 | C17 | H16 | 179.8° | 180.0° |
| O | C2 | N | C3 | 106.6° | 171.2° |
| O | C2 | C1 | H6 | 119.0° | 23.1° |
| O | C2 | C1 | H7 | 0.2° | 95.7° |
| O | C2 | N | H8 | 73.4° | 9.9° |
| C2 | N | C3 | H8 | 180.0° | 178.9° |
| C2 | N | C3 | C8 | 60.0° | 6.4° |
| C2 | N | C3 | C4 | 119.2° | 173.3° |
| N | C2 | C1 | H6 | 62.3° | 155.8° |
| N | C2 | C1 | H7 | 178.9° | 85.4° |
| C16 | C15 | C14 | C19 | 0.4° | 0.5° |
| C16 | C15 | C14 | H18 | 180.0° | 179.5° |
| C16 | C15 | C14 | N2 | 179.2° | 179.8° |
| C15 | C16 | C17 | H16 | 180.0° | 179.7° |
| C19 | C14 | C15 | N2 | 179.6° | 179.7° |
| C19 | C14 | N2 | C13 | 1.0° | 146.5° |
| C19 | C14 | N2 | H4 | 179.0° | 33.6° |
| C14 | C19 | C18 | H15 | 179.9° | 180.0° |
| C19 | C14 | C15 | H18 | 179.6° | 179.9° |
| N | C3 | C8 | C4 | 179.2° | 179.7° |
| N | C3 | C8 | C7 | 179.8° | 179.5° |
| N | C3 | C4 | C5 | 179.5° | 179.4° |
| N | C3 | C4 | H5 | 0.5° | 0.0° |
| C3 | C8 | C7 | C6 | 0.8° | 0.3° |
| C8 | C3 | C4 | C5 | 0.2° | 0.9° |
| C3 | C8 | C7 | H1 | 179.2° | 179.5° |
| C3 | C8 | C9 | H2 | 177.2° | 86.0° |
| C3 | C8 | C9 | H3 | 64.1° | 157.1° |
| C8 | C3 | C4 | H5 | 179.7° | 179.7° |
| C8 | C3 | N | H8 | 120.0° | 172.5° |
| C7 | C8 | C3 | C4 | 0.5° | 0.8° |
| C8 | C7 | C6 | H1 | 180.0° | 179.8° |
| C8 | C7 | C6 | C5 | 0.7° | 0.2° |
| C8 | C7 | C6 | C10 | 176.4° | 179.8° |
| C7 | C8 | C9 | H2 | 1.2° | 94.0° |
| C7 | C8 | C9 | H3 | 117.5° | 22.9° |
| C3 | C4 | C5 | H5 | 180.0° | 179.4° |
| C3 | C4 | C5 | C6 | 0.2° | 0.4° |
| C4 | C3 | N | H8 | 60.8° | 7.8° |
| C3 | C4 | C5 | H11 | 179.8° | 179.9° |
| C15 | C14 | N2 | C13 | 179.4° | 33.8° |
| C15 | C14 | N2 | H4 | 0.6° | 146.1° |
| C15 | C14 | C19 | H14 | 179.8° | 179.8° |
| C14 | C15 | C16 | H17 | 179.7° | 179.6° |
| C7 | C6 | C5 | C4 | 0.4° | 0.1° |
| C7 | C6 | C5 | C10 | 177.1° | 180.0° |
| C7 | C6 | C10 | N3 | 1.3° | 0.0° |
| C7 | C6 | C10 | C11 | 174.2° | 180.0° |
| C7 | C6 | C5 | H11 | 179.6° | 179.3° |
| C14 | N2 | C13 | N3 | 0.4° | 174.5° |
| C14 | N2 | C13 | H4 | 180.0° | 179.9° |
| C14 | N2 | C13 | N1 | 179.7° | 5.6° |
| N2 | C14 | C19 | H14 | 0.6° | 0.1° |
| N2 | C14 | C15 | H18 | 0.8° | 0.2° |
| C4 | C5 | C6 | H11 | 180.0° | 179.4° |
| C4 | C5 | C6 | C10 | 176.7° | 179.8° |
| C5 | C6 | C10 | N3 | 178.3° | 180.0° |
| C5 | C6 | C10 | C11 | 2.8° | 0.0° |
| C5 | C6 | C7 | H1 | 179.3° | 180.0° |
| C6 | C5 | C4 | H5 | 179.8° | 179.8° |
| C6 | C10 | N3 | C11 | 175.5° | 180.0° |
| C6 | C10 | N3 | C13 | 174.0° | 180.0° |
| C6 | C10 | C11 | C12 | 173.3° | 180.0° |
| C10 | C6 | C7 | H1 | 3.6° | 0.0° |
| C10 | C6 | C5 | H11 | 3.3° | 0.7° |
| C6 | C10 | C11 | H13 | 6.8° | 0.0° |
| C10 | N3 | C13 | N2 | 179.3° | 180.0° |
| C10 | N3 | C13 | N1 | 0.0° | 0.0° |
| N3 | C10 | C11 | C12 | 2.0° | 0.0° |
| N3 | C10 | C11 | H13 | 178.0° | 180.0° |
| N3 | C13 | N2 | N1 | 179.3° | 179.9° |
| C13 | N3 | C10 | C11 | 1.5° | 0.0° |
| N3 | C13 | N1 | C12 | 0.9° | 0.0° |
| N3 | C13 | N2 | H4 | 179.6° | 5.4° |
| N2 | C13 | N1 | C12 | 178.4° | 179.9° |
| C10 | C11 | C12 | N1 | 1.0° | 0.1° |
| C10 | C11 | C12 | H13 | 180.0° | 179.9° |
| C10 | C11 | C12 | H12 | 179.0° | 180.0° |
| C13 | N1 | C12 | C11 | 0.3° | 0.0° |
| N1 | C13 | N2 | H4 | 0.3° | 174.5° |
| C13 | N1 | C12 | H12 | 179.7° | 180.0° |
| N1 | C12 | C11 | H12 | 180.0° | 180.0° |
| N1 | C12 | C11 | H13 | 179.0° | 180.0° |
| H2 | C9 | C | H9 | 80.6° | 76.7° |
| H2 | C9 | C | H10 | 38.5° | 165.3° |
| H3 | C9 | C | H9 | 160.8° | 40.1° |
| H3 | C9 | C | H10 | 80.1° | 77.8° |
| H5 | C4 | C5 | H11 | 0.2° | 0.7° |
| H6 | C1 | C | H9 | 174.4° | 44.7° |
| H6 | C1 | C | H10 | 66.5° | 73.2° |
| H7 | C1 | C | H9 | 66.8° | 74.0° |
| H7 | C1 | C | H10 | 52.2° | 168.1° |
| H12 | C12 | C11 | H13 | 1.0° | 0.0° |
| H14 | C19 | C18 | H15 | 0.1° | 0.1° |
| H15 | C18 | C17 | H16 | 0.2° | 0.0° |
| H16 | C17 | C16 | H17 | 0.0° | 0.1° |
| H17 | C16 | C15 | H18 | 0.3° | 0.1° |
