50R
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C17 | C16 | doub | 1.38Å | 1.38Å | Aromatic |
| C17 | C18 | sing | 1.38Å | 1.38Å | Aromatic |
| I21 | C18 | sing | 2.09Å | 2.11Å | |
| C16 | C15 | sing | 1.39Å | 1.39Å | Aromatic |
| C18 | C19 | doub | 1.38Å | 1.39Å | Aromatic |
| C15 | O14 | sing | 1.36Å | 1.36Å | |
| C15 | C20 | doub | 1.39Å | 1.39Å | Aromatic |
| O14 | C8 | sing | 1.36Å | 1.36Å | |
| C19 | C20 | sing | 1.38Å | 1.39Å | Aromatic |
| C9 | C8 | doub | 1.38Å | 1.38Å | Aromatic |
| C9 | N10 | sing | 1.32Å | 1.33Å | Aromatic |
| C8 | C7 | sing | 1.42Å | 1.43Å | Aromatic |
| N10 | C11 | doub | 1.31Å | 1.32Å | Aromatic |
| C7 | C6 | sing | 1.40Å | 1.40Å | Aromatic |
| C7 | C12 | doub | 1.40Å | 1.40Å | Aromatic |
| C6 | C5 | doub | 1.34Å | 1.34Å | Aromatic |
| C11 | C12 | sing | 1.40Å | 1.41Å | Aromatic |
| C12 | S13 | sing | 1.76Å | 1.77Å | Aromatic |
| C5 | C3 | sing | 1.47Å | 1.46Å | |
| C5 | S13 | sing | 1.75Å | 1.75Å | Aromatic |
| N2 | C3 | sing | 1.35Å | 1.34Å | |
| N2 | C1 | sing | 1.47Å | 1.46Å | |
| C3 | O4 | doub | 1.22Å | 1.22Å | |
| C6 | H1 | sing | 1.08Å | 1.08Å | |
| C11 | H2 | sing | 1.08Å | 1.08Å | |
| C9 | H3 | sing | 1.08Å | 1.08Å | |
| N2 | H4 | sing | 0.97Å | 1.00Å | |
| C1 | H5 | sing | 1.09Å | 1.10Å | |
| C1 | H6 | sing | 1.09Å | 1.10Å | |
| C1 | H7 | sing | 1.09Å | 1.10Å | |
| C16 | H8 | sing | 1.08Å | 1.08Å | |
| C17 | H9 | sing | 1.08Å | 1.08Å | |
| C19 | H10 | sing | 1.08Å | 1.08Å | |
| C20 | H11 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C16 | C17 | C18 | 120.6° | 120.1° |
| C17 | C16 | C15 | 120.7° | 120.0° |
| C17 | C16 | H8 | 119.7° | 120.0° |
| C16 | C17 | H9 | 119.7° | 120.0° |
| C17 | C18 | I21 | 119.1° | 120.0° |
| C17 | C18 | C19 | 118.6° | 120.1° |
| C18 | C17 | H9 | 119.7° | 119.9° |
| I21 | C18 | C19 | 122.3° | 120.0° |
| C16 | C15 | O14 | 117.5° | 120.0° |
| C16 | C15 | C20 | 119.3° | 119.9° |
| C15 | C16 | H8 | 119.6° | 120.0° |
| C18 | C19 | C20 | 121.2° | 120.1° |
| C18 | C19 | H10 | 119.4° | 119.9° |
| O14 | C15 | C20 | 123.2° | 120.1° |
| C15 | O14 | C8 | 127.2° | 118.0° |
| C15 | C20 | C19 | 119.6° | 119.9° |
| C15 | C20 | H11 | 120.2° | 120.1° |
| O14 | C8 | C9 | 118.3° | 120.4° |
| O14 | C8 | C7 | 122.3° | 120.4° |
| C20 | C19 | H10 | 119.4° | 120.0° |
| C19 | C20 | H11 | 120.2° | 120.0° |
| C8 | C9 | N10 | 122.0° | 121.3° |
| C9 | C8 | C7 | 119.3° | 119.1° |
| C8 | C9 | H3 | 119.0° | 119.4° |
| C9 | N10 | C11 | 120.8° | 122.2° |
| N10 | C9 | H3 | 119.0° | 119.4° |
| C8 | C7 | C6 | 130.8° | 130.0° |
| C8 | C7 | C12 | 117.1° | 117.3° |
| N10 | C11 | C12 | 121.9° | 120.9° |
| N10 | C11 | H2 | 119.1° | 119.5° |
| C6 | C7 | C12 | 112.2° | 112.7° |
| C7 | C6 | C5 | 115.5° | 115.5° |
| C7 | C6 | H1 | 122.2° | 122.2° |
| C7 | C12 | C11 | 118.9° | 119.2° |
| C7 | C12 | S13 | 109.9° | 109.4° |
| C6 | C5 | C3 | 126.3° | 124.7° |
| C6 | C5 | S13 | 111.4° | 110.6° |
| C5 | C6 | H1 | 122.3° | 122.2° |
| C11 | C12 | S13 | 131.2° | 131.3° |
| C12 | C11 | H2 | 119.1° | 119.6° |
| C12 | S13 | C5 | 91.1° | 91.7° |
| C3 | C5 | S13 | 122.4° | 124.7° |
| C5 | C3 | N2 | 120.2° | 120.0° |
| C5 | C3 | O4 | 119.6° | 120.0° |
| C3 | N2 | C1 | 118.6° | 120.0° |
| N2 | C3 | O4 | 120.1° | 120.0° |
| C3 | N2 | H4 | 120.7° | 120.0° |
| C1 | N2 | H4 | 120.7° | 120.0° |
| N2 | C1 | H5 | 109.5° | 109.4° |
| N2 | C1 | H6 | 109.5° | 109.5° |
| N2 | C1 | H7 | 109.4° | 109.5° |
| H5 | C1 | H6 | 109.4° | 109.5° |
| H5 | C1 | H7 | 109.5° | 109.5° |
| H6 | C1 | H7 | 109.5° | 109.4° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C16 | C17 | C18 | H9 | 180.0° | 179.9° |
| C16 | C17 | C18 | I21 | 179.6° | 179.9° |
| C17 | C16 | C15 | H8 | 180.0° | 180.0° |
| C16 | C17 | C18 | C19 | 0.0° | 0.1° |
| C17 | C16 | C15 | O14 | 179.9° | 180.0° |
| C17 | C16 | C15 | C20 | 0.6° | 0.2° |
| C17 | C18 | I21 | C19 | 179.6° | 180.0° |
| C18 | C17 | C16 | C15 | 0.3° | 0.1° |
| C17 | C18 | C19 | C20 | 0.1° | 0.2° |
| C18 | C17 | C16 | H8 | 179.7° | 179.9° |
| C17 | C18 | C19 | H10 | 179.9° | 180.0° |
| I21 | C18 | C19 | C20 | 179.7° | 179.7° |
| I21 | C18 | C17 | H9 | 0.4° | 0.0° |
| I21 | C18 | C19 | H10 | 0.3° | 0.0° |
| C16 | C15 | O14 | C20 | 179.2° | 179.8° |
| C16 | C15 | O14 | C8 | 167.6° | 90.0° |
| C16 | C15 | C20 | C19 | 0.5° | 0.5° |
| C15 | C16 | C17 | H9 | 179.7° | 180.0° |
| C16 | C15 | C20 | H11 | 179.5° | 179.8° |
| C18 | C19 | C20 | C15 | 0.2° | 0.5° |
| C18 | C19 | C20 | H10 | 180.0° | 179.7° |
| C19 | C18 | C17 | H9 | 180.0° | 180.0° |
| C18 | C19 | C20 | H11 | 179.8° | 179.7° |
| O14 | C15 | C20 | C19 | 179.8° | 179.7° |
| C15 | O14 | C8 | C9 | 115.8° | 0.3° |
| C15 | O14 | C8 | C7 | 65.8° | 179.6° |
| O14 | C15 | C16 | H8 | 0.1° | 0.0° |
| O14 | C15 | C20 | H11 | 0.2° | 0.0° |
| C20 | C15 | O14 | C8 | 13.2° | 90.2° |
| C15 | C20 | C19 | H11 | 180.0° | 179.7° |
| C20 | C15 | C16 | H8 | 179.4° | 179.8° |
| C15 | C20 | C19 | H10 | 179.8° | 179.7° |
| O14 | C8 | C9 | C7 | 178.5° | 180.0° |
| O14 | C8 | C9 | N10 | 178.8° | 179.9° |
| O14 | C8 | C7 | C6 | 2.3° | 0.0° |
| O14 | C8 | C7 | C12 | 178.3° | 180.0° |
| O14 | C8 | C9 | H3 | 1.2° | 0.0° |
| C8 | C9 | N10 | H3 | 180.0° | 180.0° |
| C8 | C9 | N10 | C11 | 1.2° | 0.1° |
| C9 | C8 | C7 | C6 | 179.3° | 180.0° |
| C9 | C8 | C7 | C12 | 0.1° | 0.0° |
| N10 | C9 | C8 | C7 | 0.3° | 0.0° |
| C9 | N10 | C11 | C12 | 1.7° | 0.1° |
| C9 | N10 | C11 | H2 | 178.3° | 180.0° |
| C8 | C7 | C6 | C12 | 179.5° | 180.0° |
| C8 | C7 | C6 | C5 | 179.0° | 180.0° |
| C8 | C7 | C12 | C11 | 0.3° | 0.1° |
| C8 | C7 | C12 | S13 | 179.9° | 179.7° |
| C8 | C7 | C6 | H1 | 1.0° | 0.0° |
| C7 | C8 | C9 | H3 | 179.7° | 180.0° |
| N10 | C11 | C12 | C7 | 1.3° | 0.0° |
| N10 | C11 | C12 | H2 | 180.0° | 179.9° |
| N10 | C11 | C12 | S13 | 179.0° | 179.6° |
| C11 | N10 | C9 | H3 | 178.8° | 180.0° |
| C7 | C6 | C5 | H1 | 180.0° | 180.0° |
| C6 | C7 | C12 | C11 | 179.9° | 180.0° |
| C6 | C7 | C12 | S13 | 0.3° | 0.3° |
| C7 | C6 | C5 | C3 | 179.1° | 180.0° |
| C7 | C6 | C5 | S13 | 1.1° | 0.2° |
| C12 | C7 | C6 | C5 | 0.5° | 0.1° |
| C7 | C12 | C11 | S13 | 179.7° | 179.6° |
| C7 | C12 | S13 | C5 | 0.8° | 0.4° |
| C12 | C7 | C6 | H1 | 179.5° | 180.0° |
| C7 | C12 | C11 | H2 | 178.7° | 179.9° |
| C6 | C5 | S13 | C12 | 1.1° | 0.3° |
| C6 | C5 | C3 | S13 | 179.8° | 179.7° |
| C6 | C5 | C3 | N2 | 9.2° | 179.7° |
| C6 | C5 | C3 | O4 | 173.3° | 0.3° |
| C11 | C12 | S13 | C5 | 179.5° | 180.0° |
| C12 | S13 | C5 | C3 | 179.1° | 179.9° |
| S13 | C12 | C11 | H2 | 1.0° | 0.3° |
| C5 | C3 | N2 | O4 | 177.5° | 180.0° |
| C5 | C3 | N2 | C1 | 179.3° | 180.0° |
| C3 | C5 | C6 | H1 | 0.9° | 0.0° |
| C5 | C3 | N2 | H4 | 0.7° | 0.1° |
| S13 | C5 | C3 | N2 | 171.0° | 0.0° |
| S13 | C5 | C3 | O4 | 6.4° | 180.0° |
| S13 | C5 | C6 | H1 | 178.9° | 179.7° |
| C3 | N2 | C1 | H4 | 180.0° | 179.9° |
| C3 | N2 | C1 | H5 | 180.0° | 60.0° |
| C3 | N2 | C1 | H6 | 60.0° | 60.0° |
| C3 | N2 | C1 | H7 | 60.0° | 180.0° |
| C1 | N2 | C3 | O4 | 1.8° | 0.0° |
| N2 | C1 | H5 | H6 | 120.0° | 120.0° |
| N2 | C1 | H5 | H7 | 120.0° | 120.0° |
| N2 | C1 | H6 | H7 | 120.0° | 120.0° |
| O4 | C3 | N2 | H4 | 178.2° | 179.9° |
| H4 | N2 | C1 | H5 | 0.0° | 120.1° |
| H4 | N2 | C1 | H6 | 120.0° | 119.9° |
| H4 | N2 | C1 | H7 | 120.0° | 0.0° |
| H5 | C1 | H6 | H7 | 120.0° | 120.1° |
| H8 | C16 | C17 | H9 | 0.3° | 0.0° |
| H10 | C19 | C20 | H11 | 0.2° | 0.0° |
