S0I
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C16 | C12 | doub | 1.38Å | 1.39Å | Aromatic |
| C16 | C18 | sing | 1.38Å | 1.39Å | Aromatic |
| C12 | C7 | sing | 1.38Å | 1.39Å | Aromatic |
| C18 | C17 | doub | 1.38Å | 1.38Å | Aromatic |
| C7 | C3 | sing | 1.51Å | 1.51Å | |
| C7 | C13 | doub | 1.38Å | 1.39Å | Aromatic |
| C3 | N1 | sing | 1.47Å | 1.48Å | |
| C17 | C13 | sing | 1.38Å | 1.39Å | Aromatic |
| N1 | C4 | sing | 1.47Å | 1.47Å | |
| N1 | C2 | sing | 1.40Å | 1.46Å | |
| C4 | C8 | sing | 1.50Å | 1.54Å | |
| C2 | C6 | doub | 1.39Å | 1.40Å | Aromatic |
| C2 | C5 | sing | 1.40Å | 1.39Å | Aromatic |
| C6 | C11 | sing | 1.38Å | 1.40Å | Aromatic |
| C8 | O14 | doub | 1.21Å | 1.22Å | |
| C8 | N9 | sing | 1.35Å | 1.38Å | |
| N9 | C5 | sing | 1.40Å | 1.39Å | |
| C5 | C10 | doub | 1.38Å | 1.40Å | Aromatic |
| C11 | C15 | doub | 1.38Å | 1.39Å | Aromatic |
| C10 | C15 | sing | 1.38Å | 1.39Å | Aromatic |
| C18 | H1 | sing | 1.08Å | 1.08Å | |
| C16 | H2 | sing | 1.08Å | 1.08Å | |
| C17 | H3 | sing | 1.08Å | 1.08Å | |
| C15 | H4 | sing | 1.08Å | 1.08Å | |
| C11 | H5 | sing | 1.08Å | 1.08Å | |
| C12 | H6 | sing | 1.08Å | 1.08Å | |
| C13 | H7 | sing | 1.08Å | 1.08Å | |
| C10 | H8 | sing | 1.08Å | 1.08Å | |
| C6 | H9 | sing | 1.08Å | 1.08Å | |
| C4 | H10 | sing | 1.09Å | 1.10Å | |
| C4 | H11 | sing | 1.09Å | 1.10Å | |
| C3 | H12 | sing | 1.09Å | 1.10Å | |
| C3 | H13 | sing | 1.09Å | 1.10Å | |
| N9 | H14 | sing | 0.97Å | 1.00Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C12 | C16 | C18 | 122.7° | 120.0° |
| C16 | C12 | C7 | 117.7° | 120.0° |
| C12 | C16 | H2 | 118.7° | 120.0° |
| C16 | C12 | H6 | 121.1° | 120.0° |
| C16 | C18 | C17 | 119.3° | 120.0° |
| C16 | C18 | H1 | 120.4° | 120.0° |
| C18 | C16 | H2 | 118.7° | 120.0° |
| C12 | C7 | C3 | 119.1° | 120.0° |
| C12 | C7 | C13 | 119.6° | 120.0° |
| C7 | C12 | H6 | 121.1° | 120.0° |
| C18 | C17 | C13 | 118.6° | 120.0° |
| C17 | C18 | H1 | 120.4° | 120.0° |
| C18 | C17 | H3 | 120.7° | 120.0° |
| C3 | C7 | C13 | 121.3° | 120.0° |
| C7 | C3 | N1 | 118.8° | 109.4° |
| C7 | C3 | H12 | 107.1° | 109.5° |
| C7 | C3 | H13 | 107.1° | 109.4° |
| C7 | C13 | C17 | 122.2° | 120.0° |
| C7 | C13 | H7 | 118.9° | 120.0° |
| C3 | N1 | C4 | 118.7° | 111.0° |
| C3 | N1 | C2 | 112.7° | 111.0° |
| N1 | C3 | H12 | 107.1° | 109.5° |
| N1 | C3 | H13 | 107.1° | 109.4° |
| C13 | C17 | H3 | 120.7° | 120.0° |
| C17 | C13 | H7 | 118.9° | 120.0° |
| C4 | N1 | C2 | 119.7° | 111.9° |
| N1 | C4 | C8 | 108.6° | 110.3° |
| N1 | C4 | H10 | 109.7° | 109.1° |
| N1 | C4 | H11 | 109.7° | 109.3° |
| N1 | C2 | C6 | 124.3° | 120.2° |
| N1 | C2 | C5 | 121.0° | 120.2° |
| C4 | C8 | O14 | 123.8° | 120.3° |
| C4 | C8 | N9 | 120.8° | 119.5° |
| C8 | C4 | H10 | 109.7° | 109.3° |
| C8 | C4 | H11 | 109.7° | 109.4° |
| C6 | C2 | C5 | 114.7° | 119.7° |
| C2 | C6 | C11 | 122.3° | 120.0° |
| C2 | C6 | H9 | 118.8° | 120.0° |
| C2 | C5 | N9 | 116.4° | 119.5° |
| C2 | C5 | C10 | 124.2° | 120.0° |
| C6 | C11 | C15 | 121.5° | 120.3° |
| C6 | C11 | H5 | 119.2° | 119.9° |
| C11 | C6 | H9 | 118.9° | 120.1° |
| O14 | C8 | N9 | 115.4° | 120.3° |
| C8 | N9 | C5 | 124.3° | 118.6° |
| C8 | N9 | H14 | 117.8° | 120.7° |
| N9 | C5 | C10 | 119.4° | 120.5° |
| C5 | N9 | H14 | 117.9° | 120.7° |
| C5 | C10 | C15 | 119.7° | 119.9° |
| C5 | C10 | H8 | 120.1° | 120.0° |
| C11 | C15 | C10 | 117.6° | 120.1° |
| C11 | C15 | H4 | 121.2° | 119.9° |
| C15 | C11 | H5 | 119.2° | 119.8° |
| C10 | C15 | H4 | 121.2° | 119.9° |
| C15 | C10 | H8 | 120.2° | 120.1° |
| H10 | C4 | H11 | 109.5° | 109.4° |
| H12 | C3 | H13 | 109.4° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C12 | C16 | C18 | H2 | 180.0° | 179.9° |
| C16 | C12 | C7 | H6 | 180.0° | 180.0° |
| C12 | C16 | C18 | C17 | 0.3° | 0.0° |
| C16 | C12 | C7 | C3 | 177.9° | 180.0° |
| C16 | C12 | C7 | C13 | 0.6° | 0.4° |
| C12 | C16 | C18 | H1 | 179.7° | 179.8° |
| C18 | C16 | C12 | C7 | 0.1° | 0.1° |
| C16 | C18 | C17 | H1 | 180.0° | 179.8° |
| C16 | C18 | C17 | C13 | 0.2° | 0.3° |
| C16 | C18 | C17 | H3 | 179.8° | 179.7° |
| C18 | C16 | C12 | H6 | 179.8° | 180.0° |
| C12 | C7 | C3 | C13 | 178.4° | 179.6° |
| C12 | C7 | C3 | N1 | 155.7° | 90.0° |
| C12 | C7 | C13 | C17 | 1.1° | 0.7° |
| C7 | C12 | C16 | H2 | 179.9° | 180.0° |
| C12 | C7 | C13 | H7 | 178.8° | 180.0° |
| C12 | C7 | C3 | H12 | 83.0° | 150.0° |
| C12 | C7 | C3 | H13 | 34.3° | 29.9° |
| C18 | C17 | C13 | C7 | 1.0° | 0.7° |
| C18 | C17 | C13 | H3 | 180.0° | 180.0° |
| C17 | C18 | C16 | H2 | 179.7° | 179.9° |
| C18 | C17 | C13 | H7 | 179.0° | 180.0° |
| C7 | C3 | N1 | H12 | 121.3° | 120.0° |
| C7 | C3 | N1 | H13 | 121.4° | 119.9° |
| C3 | C7 | C13 | C17 | 177.3° | 179.7° |
| C7 | C3 | N1 | C4 | 62.4° | 66.0° |
| C7 | C3 | N1 | C2 | 84.8° | 168.8° |
| C3 | C7 | C12 | H6 | 2.1° | 0.1° |
| C3 | C7 | C13 | H7 | 2.7° | 0.4° |
| C7 | C3 | H12 | H13 | 115.8° | 120.0° |
| C13 | C7 | C3 | N1 | 25.9° | 90.4° |
| C7 | C13 | C17 | H7 | 180.0° | 179.3° |
| C7 | C13 | C17 | H3 | 179.0° | 179.4° |
| C13 | C7 | C12 | H6 | 179.5° | 179.6° |
| C13 | C7 | C3 | H12 | 95.4° | 29.6° |
| C13 | C7 | C3 | H13 | 147.2° | 149.7° |
| C3 | N1 | C4 | C2 | 144.9° | 124.7° |
| C3 | N1 | C4 | C8 | 179.4° | 74.4° |
| C3 | N1 | C2 | C6 | 8.0° | 91.0° |
| C3 | N1 | C2 | C5 | 174.8° | 89.0° |
| C3 | N1 | C4 | H10 | 59.6° | 165.5° |
| C3 | N1 | C4 | H11 | 60.7° | 45.9° |
| N1 | C3 | H12 | H13 | 115.7° | 120.0° |
| C13 | C17 | C18 | H1 | 179.8° | 179.9° |
| N1 | C4 | C8 | H10 | 119.9° | 120.0° |
| N1 | C4 | C8 | H11 | 119.9° | 120.2° |
| C4 | N1 | C2 | C6 | 154.9° | 144.4° |
| C4 | N1 | C2 | C5 | 28.0° | 35.6° |
| N1 | C4 | C8 | O14 | 160.2° | 145.3° |
| N1 | C4 | C8 | N9 | 20.4° | 34.5° |
| N1 | C4 | H10 | H11 | 120.4° | 119.5° |
| C4 | N1 | C3 | H12 | 58.9° | 174.0° |
| C4 | N1 | C3 | H13 | 176.2° | 53.9° |
| C2 | N1 | C4 | C8 | 34.6° | 50.3° |
| N1 | C2 | C6 | C5 | 177.3° | 180.0° |
| N1 | C2 | C6 | C11 | 178.1° | 179.6° |
| N1 | C2 | C5 | N9 | 2.2° | 0.6° |
| N1 | C2 | C5 | C10 | 178.2° | 179.6° |
| N1 | C2 | C6 | H9 | 1.9° | 0.3° |
| C2 | N1 | C4 | H10 | 85.3° | 69.8° |
| C2 | N1 | C4 | H11 | 154.4° | 170.6° |
| C2 | N1 | C3 | H12 | 153.9° | 48.8° |
| C2 | N1 | C3 | H13 | 36.6° | 71.3° |
| C4 | C8 | O14 | N9 | 179.5° | 179.8° |
| C4 | C8 | N9 | C5 | 2.8° | 0.7° |
| C8 | C4 | H10 | H11 | 120.4° | 119.8° |
| C4 | C8 | N9 | H14 | 177.2° | 179.3° |
| C2 | C6 | C11 | H9 | 180.0° | 179.9° |
| C6 | C2 | C5 | N9 | 179.6° | 179.4° |
| C6 | C2 | C5 | C10 | 0.8° | 0.4° |
| C2 | C6 | C11 | C15 | 0.4° | 0.0° |
| C2 | C6 | C11 | H5 | 179.6° | 179.9° |
| C5 | C2 | C6 | C11 | 0.8° | 0.4° |
| C2 | C5 | N9 | C8 | 12.9° | 17.8° |
| C2 | C5 | N9 | C10 | 179.6° | 179.8° |
| C2 | C5 | C10 | C15 | 0.4° | 0.1° |
| C2 | C5 | C10 | H8 | 179.6° | 180.0° |
| C5 | C2 | C6 | H9 | 179.2° | 179.7° |
| C2 | C5 | N9 | H14 | 167.1° | 162.2° |
| C6 | C11 | C15 | H5 | 180.0° | 180.0° |
| C6 | C11 | C15 | C10 | 0.0° | 0.3° |
| C6 | C11 | C15 | H4 | 180.0° | 180.0° |
| O14 | C8 | N9 | C5 | 176.7° | 179.2° |
| O14 | C8 | C4 | H10 | 79.9° | 94.7° |
| O14 | C8 | C4 | H11 | 40.3° | 25.1° |
| O14 | C8 | N9 | H14 | 3.3° | 0.8° |
| C8 | N9 | C5 | H14 | 180.0° | 180.0° |
| C8 | N9 | C5 | C10 | 166.7° | 162.0° |
| N9 | C8 | C4 | H10 | 99.5° | 85.5° |
| N9 | C8 | C4 | H11 | 140.2° | 154.8° |
| N9 | C5 | C10 | C15 | 179.9° | 179.7° |
| N9 | C5 | C10 | H8 | 0.1° | 0.2° |
| C5 | C10 | C15 | C11 | 0.0° | 0.3° |
| C5 | C10 | C15 | H8 | 180.0° | 179.9° |
| C5 | C10 | C15 | H4 | 180.0° | 180.0° |
| C10 | C5 | N9 | H14 | 13.3° | 18.0° |
| C11 | C15 | C10 | H4 | 180.0° | 179.7° |
| C11 | C15 | C10 | H8 | 180.0° | 179.6° |
| C15 | C11 | C6 | H9 | 179.6° | 180.0° |
| C10 | C15 | C11 | H5 | 180.0° | 179.7° |
| H1 | C18 | C16 | H2 | 0.3° | 0.3° |
| H1 | C18 | C17 | H3 | 0.2° | 0.0° |
| H2 | C16 | C12 | H6 | 0.1° | 0.0° |
| H3 | C17 | C13 | H7 | 1.0° | 0.1° |
| H4 | C15 | C11 | H5 | 0.0° | 0.0° |
| H4 | C15 | C10 | H8 | 0.0° | 0.1° |
| H5 | C11 | C6 | H9 | 0.4° | 0.0° |
