S9I
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C18 | C17 | sing | 1.51Å | 1.51Å | |
| C16 | C17 | doub | 1.39Å | 1.39Å | Aromatic |
| C16 | C15 | sing | 1.39Å | 1.38Å | Aromatic |
| C17 | C | sing | 1.38Å | 1.39Å | Aromatic |
| C15 | C1 | doub | 1.38Å | 1.39Å | Aromatic |
| C | N | doub | 1.32Å | 1.34Å | Aromatic |
| C1 | N | sing | 1.32Å | 1.34Å | Aromatic |
| C1 | C2 | sing | 1.51Å | 1.51Å | |
| C14 | C2 | sing | 1.53Å | 1.50Å | |
| C14 | C3 | sing | 1.53Å | 1.50Å | |
| C2 | C3 | sing | 1.53Å | 1.49Å | |
| C3 | C4 | sing | 1.53Å | 1.51Å | |
| C4 | O | sing | 1.43Å | 1.43Å | |
| O | C5 | sing | 1.36Å | 1.36Å | |
| C5 | C6 | doub | 1.39Å | 1.39Å | Aromatic |
| C5 | N5 | sing | 1.33Å | 1.33Å | Aromatic |
| N2 | N3 | sing | 1.26Å | 1.40Å | Aromatic |
| N2 | C10 | doub | 1.29Å | 1.29Å | Aromatic |
| N3 | C9 | doub | 1.29Å | 1.29Å | Aromatic |
| C6 | C7 | sing | 1.39Å | 1.40Å | Aromatic |
| N5 | C12 | doub | 1.32Å | 1.33Å | Aromatic |
| C10 | C11 | sing | 1.51Å | 1.49Å | |
| C10 | S | sing | 1.71Å | 1.73Å | Aromatic |
| C9 | C8 | sing | 1.51Å | 1.51Å | |
| C9 | S | sing | 1.71Å | 1.75Å | Aromatic |
| C8 | N1 | sing | 1.46Å | 1.46Å | |
| C7 | N1 | sing | 1.39Å | 1.37Å | |
| C7 | N4 | doub | 1.33Å | 1.34Å | Aromatic |
| C12 | N4 | sing | 1.32Å | 1.34Å | Aromatic |
| C12 | C13 | sing | 1.51Å | 1.50Å | |
| N1 | H1 | sing | 0.97Å | 1.00Å | |
| C4 | H2 | sing | 1.09Å | 1.10Å | |
| C4 | H3 | sing | 1.09Å | 1.10Å | |
| C6 | H4 | sing | 1.08Å | 1.08Å | |
| C8 | H5 | sing | 1.09Å | 1.10Å | |
| C8 | H6 | sing | 1.09Å | 1.10Å | |
| C13 | H7 | sing | 1.09Å | 1.10Å | |
| C13 | H8 | sing | 1.09Å | 1.10Å | |
| C13 | H9 | sing | 1.09Å | 1.10Å | |
| C15 | H10 | sing | 1.08Å | 1.08Å | |
| C18 | H11 | sing | 1.09Å | 1.10Å | |
| C18 | H12 | sing | 1.09Å | 1.10Å | |
| C18 | H13 | sing | 1.09Å | 1.10Å | |
| C | H14 | sing | 1.08Å | 1.08Å | |
| C16 | H15 | sing | 1.08Å | 1.08Å | |
| C2 | H16 | sing | 1.09Å | 1.10Å | |
| C14 | H17 | sing | 1.09Å | 1.10Å | |
| C14 | H18 | sing | 1.09Å | 1.10Å | |
| C3 | H19 | sing | 1.09Å | 1.10Å | |
| C11 | H20 | sing | 1.09Å | 1.10Å | |
| C11 | H21 | sing | 1.09Å | 1.10Å | |
| C11 | H22 | sing | 1.09Å | 1.10Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C18 | C17 | C16 | 121.4° | 120.4° |
| C18 | C17 | C | 122.1° | 120.4° |
| C17 | C18 | H11 | 109.5° | 109.4° |
| C17 | C18 | H12 | 109.5° | 109.4° |
| C17 | C18 | H13 | 109.5° | 109.5° |
| C17 | C16 | C15 | 120.7° | 118.4° |
| C16 | C17 | C | 116.5° | 119.1° |
| C17 | C16 | H15 | 119.7° | 120.8° |
| C16 | C15 | C1 | 118.7° | 119.2° |
| C16 | C15 | H10 | 120.7° | 120.4° |
| C15 | C16 | H15 | 119.7° | 120.8° |
| C17 | C | N | 124.1° | 120.7° |
| C17 | C | H14 | 117.9° | 119.7° |
| C15 | C1 | N | 122.1° | 120.7° |
| C15 | C1 | C2 | 120.7° | 119.6° |
| C1 | C15 | H10 | 120.7° | 120.4° |
| C | N | C1 | 117.9° | 121.8° |
| N | C | H14 | 117.9° | 119.6° |
| N | C1 | C2 | 116.9° | 119.6° |
| C1 | C2 | C14 | 122.5° | 117.5° |
| C1 | C2 | C3 | 117.9° | 117.5° |
| C1 | C2 | H16 | 114.9° | 115.6° |
| C2 | C14 | C3 | 59.7° | 60.0° |
| C14 | C2 | C3 | 60.1° | 60.0° |
| C14 | C2 | H16 | 115.1° | 117.5° |
| C2 | C14 | H17 | 120.1° | 117.5° |
| C2 | C14 | H18 | 120.1° | 117.4° |
| C14 | C3 | C2 | 60.2° | 60.0° |
| C14 | C3 | C4 | 121.4° | 117.5° |
| C3 | C14 | H17 | 120.0° | 117.6° |
| C3 | C14 | H18 | 120.1° | 117.5° |
| C14 | C3 | H19 | 115.3° | 117.5° |
| C2 | C3 | C4 | 118.5° | 117.5° |
| C3 | C2 | H16 | 115.2° | 117.4° |
| C2 | C3 | H19 | 115.4° | 117.5° |
| C3 | C4 | O | 108.6° | 109.5° |
| C3 | C4 | H2 | 109.7° | 109.4° |
| C3 | C4 | H3 | 109.7° | 109.5° |
| C4 | C3 | H19 | 115.0° | 115.6° |
| C4 | O | C5 | 118.4° | 117.0° |
| O | C4 | H2 | 109.7° | 109.5° |
| O | C4 | H3 | 109.7° | 109.5° |
| O | C5 | C6 | 115.6° | 120.5° |
| O | C5 | N5 | 120.4° | 120.4° |
| C6 | C5 | N5 | 123.9° | 119.1° |
| C5 | C6 | C7 | 114.8° | 118.3° |
| C5 | C6 | H4 | 122.6° | 120.9° |
| C5 | N5 | C12 | 116.4° | 120.9° |
| N3 | N2 | C10 | 112.6° | 116.5° |
| N2 | N3 | C9 | 112.9° | 116.5° |
| N2 | C10 | C11 | 124.0° | 125.7° |
| N2 | C10 | S | 113.8° | 108.6° |
| N3 | C9 | C8 | 125.8° | 125.7° |
| N3 | C9 | S | 113.4° | 108.6° |
| C6 | C7 | N1 | 121.2° | 120.5° |
| C6 | C7 | N4 | 122.4° | 119.0° |
| C7 | C6 | H4 | 122.6° | 120.8° |
| N5 | C12 | N4 | 125.5° | 121.9° |
| N5 | C12 | C13 | 117.2° | 119.0° |
| C11 | C10 | S | 122.0° | 125.7° |
| C10 | C11 | H20 | 109.5° | 109.5° |
| C10 | C11 | H21 | 109.5° | 109.5° |
| C10 | C11 | H22 | 109.5° | 109.5° |
| C10 | S | C9 | 87.2° | 89.8° |
| C8 | C9 | S | 120.7° | 125.7° |
| C9 | C8 | N1 | 112.8° | 109.5° |
| C9 | C8 | H5 | 108.6° | 109.4° |
| C9 | C8 | H6 | 108.6° | 109.5° |
| C8 | N1 | C7 | 123.4° | 120.0° |
| C8 | N1 | H1 | 105.9° | 120.0° |
| N1 | C8 | H5 | 108.6° | 109.4° |
| N1 | C8 | H6 | 108.6° | 109.5° |
| N1 | C7 | N4 | 116.4° | 120.5° |
| C7 | N1 | H1 | 105.9° | 120.0° |
| C7 | N4 | C12 | 117.0° | 120.8° |
| N4 | C12 | C13 | 117.3° | 119.1° |
| C12 | C13 | H7 | 109.5° | 109.5° |
| C12 | C13 | H8 | 109.5° | 109.5° |
| C12 | C13 | H9 | 109.5° | 109.5° |
| H2 | C4 | H3 | 109.5° | 109.5° |
| H5 | C8 | H6 | 109.5° | 109.5° |
| H7 | C13 | H8 | 109.5° | 109.5° |
| H7 | C13 | H9 | 109.4° | 109.4° |
| H8 | C13 | H9 | 109.5° | 109.4° |
| H11 | C18 | H12 | 109.5° | 109.5° |
| H11 | C18 | H13 | 109.4° | 109.5° |
| H12 | C18 | H13 | 109.5° | 109.5° |
| H17 | C14 | H18 | 109.5° | 115.6° |
| H20 | C11 | H21 | 109.4° | 109.4° |
| H20 | C11 | H22 | 109.5° | 109.5° |
| H21 | C11 | H22 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C18 | C17 | C16 | C | 179.1° | 179.2° |
| C18 | C17 | C16 | C15 | 178.8° | 179.7° |
| C18 | C17 | C | N | 178.9° | 180.0° |
| C17 | C18 | H11 | H12 | 120.0° | 119.9° |
| C17 | C18 | H11 | H13 | 120.0° | 120.0° |
| C17 | C18 | H12 | H13 | 120.0° | 120.0° |
| C18 | C17 | C | H14 | 1.1° | 0.0° |
| C18 | C17 | C16 | H15 | 1.2° | 0.2° |
| C17 | C16 | C15 | H15 | 180.0° | 179.9° |
| C17 | C16 | C15 | C1 | 1.3° | 0.0° |
| C16 | C17 | C | N | 0.2° | 0.8° |
| C17 | C16 | C15 | H10 | 178.7° | 179.7° |
| C16 | C17 | C18 | H11 | 90.5° | 89.2° |
| C16 | C17 | C18 | H12 | 149.5° | 30.8° |
| C16 | C17 | C18 | H13 | 29.5° | 150.8° |
| C16 | C17 | C | H14 | 179.8° | 179.2° |
| C15 | C16 | C17 | C | 0.3° | 0.5° |
| C16 | C15 | C1 | H10 | 180.0° | 179.8° |
| C16 | C15 | C1 | N | 2.3° | 0.2° |
| C16 | C15 | C1 | C2 | 171.1° | 179.7° |
| C17 | C | N | H14 | 180.0° | 180.0° |
| C17 | C | N | C1 | 1.0° | 0.6° |
| C | C17 | C18 | H11 | 90.5° | 90.0° |
| C | C17 | C18 | H12 | 29.6° | 150.1° |
| C | C17 | C18 | H13 | 149.5° | 30.0° |
| C | C17 | C16 | H15 | 179.7° | 179.4° |
| C15 | C1 | N | C | 2.1° | 0.1° |
| C15 | C1 | N | C2 | 173.6° | 179.9° |
| C15 | C1 | C2 | C14 | 51.9° | 16.4° |
| C15 | C1 | C2 | C3 | 122.5° | 85.0° |
| C1 | C15 | C16 | H15 | 178.7° | 179.9° |
| C15 | C1 | C2 | H16 | 96.4° | 129.3° |
| C | N | C1 | C2 | 171.5° | 180.0° |
| N | C1 | C2 | C14 | 134.4° | 163.7° |
| N | C1 | C2 | C3 | 63.7° | 95.1° |
| N | C1 | C15 | H10 | 177.7° | 179.9° |
| C1 | N | C | H14 | 178.9° | 179.4° |
| N | C1 | C2 | H16 | 77.3° | 50.6° |
| C1 | C2 | C14 | C3 | 105.9° | 107.5° |
| C1 | C2 | C14 | H16 | 148.2° | 145.1° |
| C1 | C2 | C3 | H16 | 140.9° | 145.0° |
| C1 | C2 | C3 | C4 | 134.7° | 145.0° |
| C2 | C1 | C15 | H10 | 8.9° | 0.0° |
| C1 | C2 | C14 | H17 | 144.7° | 145.0° |
| C1 | C2 | C14 | H18 | 3.5° | 0.0° |
| C1 | C2 | C3 | H19 | 7.5° | 0.0° |
| C2 | C14 | C3 | H17 | 109.4° | 107.5° |
| C2 | C14 | C3 | H18 | 109.4° | 107.4° |
| C14 | C2 | C3 | H16 | 105.7° | 107.5° |
| C2 | C14 | C3 | C4 | 107.1° | 107.5° |
| C2 | C14 | H17 | H18 | 144.9° | 145.6° |
| C2 | C14 | C3 | H19 | 106.0° | 107.5° |
| C14 | C3 | C4 | H19 | 146.9° | 145.7° |
| C14 | C3 | C4 | O | 87.6° | 116.4° |
| C14 | C3 | C4 | H2 | 152.5° | 123.6° |
| C14 | C3 | C4 | H3 | 32.3° | 3.6° |
| C3 | C14 | H17 | H18 | 144.9° | 145.7° |
| C2 | C3 | C4 | H19 | 142.4° | 145.7° |
| C2 | C3 | C4 | O | 158.2° | 175.0° |
| C2 | C3 | C4 | H2 | 81.9° | 55.0° |
| C2 | C3 | C4 | H3 | 38.4° | 65.0° |
| C3 | C4 | O | H2 | 119.9° | 120.0° |
| C3 | C4 | O | H3 | 119.9° | 120.0° |
| C3 | C4 | O | C5 | 179.2° | 180.0° |
| C3 | C4 | H2 | H3 | 120.4° | 120.0° |
| C4 | C3 | C2 | H16 | 6.2° | 0.0° |
| C4 | C3 | C14 | H17 | 2.3° | 0.0° |
| C4 | C3 | C14 | H18 | 143.4° | 145.1° |
| C4 | O | C5 | C6 | 176.7° | 180.0° |
| C4 | O | C5 | N5 | 2.0° | 0.2° |
| O | C4 | H2 | H3 | 120.4° | 120.0° |
| O | C4 | C3 | H19 | 59.3° | 29.3° |
| O | C5 | C6 | N5 | 178.7° | 179.8° |
| O | C5 | C6 | C7 | 176.8° | 179.8° |
| O | C5 | N5 | C12 | 177.6° | 179.8° |
| C5 | O | C4 | H2 | 60.9° | 60.0° |
| C5 | O | C4 | H3 | 59.3° | 60.0° |
| O | C5 | C6 | H4 | 3.1° | 0.2° |
| C5 | C6 | C7 | H4 | 180.0° | 180.0° |
| C6 | C5 | N5 | C12 | 1.1° | 0.0° |
| C5 | C6 | C7 | N1 | 176.2° | 179.9° |
| C5 | C6 | C7 | N4 | 1.1° | 0.0° |
| N5 | C5 | C6 | C7 | 1.9° | 0.0° |
| C5 | N5 | C12 | N4 | 0.6° | 0.0° |
| C5 | N5 | C12 | C13 | 177.5° | 180.0° |
| N5 | C5 | C6 | H4 | 178.1° | 180.0° |
| N3 | N2 | C10 | C11 | 175.5° | 180.0° |
| N3 | N2 | C10 | S | 1.0° | 0.0° |
| N2 | N3 | C9 | C8 | 177.0° | 180.0° |
| N2 | N3 | C9 | S | 0.6° | 0.1° |
| C10 | N2 | N3 | C9 | 0.3° | 0.1° |
| N2 | C10 | C11 | S | 176.3° | 180.0° |
| N2 | C10 | S | C9 | 1.1° | 0.0° |
| N2 | C10 | C11 | H20 | 0.0° | 90.0° |
| N2 | C10 | C11 | H21 | 120.0° | 30.0° |
| N2 | C10 | C11 | H22 | 120.0° | 150.0° |
| N3 | C9 | S | C10 | 1.0° | 0.1° |
| N3 | C9 | C8 | S | 177.5° | 179.9° |
| N3 | C9 | C8 | N1 | 175.1° | 89.9° |
| N3 | C9 | C8 | H5 | 54.6° | 30.0° |
| N3 | C9 | C8 | H6 | 64.4° | 150.0° |
| C6 | C7 | N1 | C8 | 0.8° | 0.3° |
| C6 | C7 | N1 | N4 | 177.4° | 179.9° |
| C6 | C7 | N4 | C12 | 0.3° | 0.0° |
| C6 | C7 | N1 | H1 | 121.1° | 180.0° |
| N5 | C12 | N4 | C7 | 1.3° | 0.0° |
| N5 | C12 | N4 | C13 | 178.1° | 180.0° |
| N5 | C12 | C13 | H7 | 0.0° | 90.0° |
| N5 | C12 | C13 | H8 | 120.0° | 150.0° |
| N5 | C12 | C13 | H9 | 120.0° | 30.0° |
| C11 | C10 | S | C9 | 175.5° | 180.0° |
| C10 | C11 | H20 | H21 | 120.0° | 120.0° |
| C10 | C11 | H20 | H22 | 120.0° | 120.0° |
| C10 | C11 | H21 | H22 | 120.0° | 120.0° |
| C10 | S | C9 | C8 | 176.8° | 180.0° |
| S | C10 | C11 | H20 | 176.3° | 90.0° |
| S | C10 | C11 | H21 | 63.7° | 150.1° |
| S | C10 | C11 | H22 | 56.2° | 30.0° |
| C9 | C8 | N1 | H5 | 120.5° | 119.9° |
| C9 | C8 | N1 | H6 | 120.5° | 120.1° |
| C9 | C8 | N1 | C7 | 72.9° | 179.7° |
| C9 | C8 | N1 | H1 | 165.2° | 0.1° |
| C9 | C8 | H5 | H6 | 118.5° | 120.0° |
| S | C9 | C8 | N1 | 7.4° | 90.0° |
| S | C9 | C8 | H5 | 127.9° | 150.1° |
| S | C9 | C8 | H6 | 113.1° | 30.1° |
| C8 | N1 | C7 | H1 | 121.9° | 179.7° |
| C8 | N1 | C7 | N4 | 178.2° | 179.7° |
| N1 | C8 | H5 | H6 | 118.4° | 120.0° |
| N1 | C7 | N4 | C12 | 177.7° | 180.0° |
| N1 | C7 | C6 | H4 | 3.8° | 0.0° |
| C7 | N1 | C8 | H5 | 47.6° | 60.4° |
| C7 | N1 | C8 | H6 | 166.6° | 59.7° |
| C7 | N4 | C12 | C13 | 176.8° | 180.0° |
| N4 | C7 | N1 | H1 | 56.3° | 0.1° |
| N4 | C7 | C6 | H4 | 178.9° | 180.0° |
| N4 | C12 | C13 | H7 | 178.2° | 90.0° |
| N4 | C12 | C13 | H8 | 61.8° | 30.0° |
| N4 | C12 | C13 | H9 | 58.2° | 150.0° |
| C12 | C13 | H7 | H8 | 120.0° | 120.0° |
| C12 | C13 | H7 | H9 | 120.0° | 120.0° |
| C12 | C13 | H8 | H9 | 120.0° | 120.0° |
| H1 | N1 | C8 | H5 | 74.3° | 120.0° |
| H1 | N1 | C8 | H6 | 44.7° | 120.0° |
| H2 | C4 | C3 | H19 | 60.6° | 90.7° |
| H3 | C4 | C3 | H19 | 179.2° | 149.3° |
| H7 | C13 | H8 | H9 | 120.0° | 119.9° |
| H10 | C15 | C16 | H15 | 1.3° | 0.4° |
| H11 | C18 | H12 | H13 | 120.0° | 120.0° |
| H16 | C2 | C14 | H17 | 3.5° | 0.1° |
| H16 | C2 | C14 | H18 | 144.7° | 145.1° |
| H16 | C2 | C3 | H19 | 148.4° | 145.0° |
| H17 | C14 | C3 | H19 | 144.6° | 145.0° |
| H18 | C14 | C3 | H19 | 3.4° | 0.1° |
| H20 | C11 | H21 | H22 | 120.0° | 120.0° |
