RMR
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C14 | C13 | doub | 1.33Å | 1.52Å | Aromatic |
| C14 | C15 | sing | 1.38Å | 1.47Å | Aromatic |
| C13 | S12 | sing | 1.76Å | 1.64Å | Aromatic |
| C15 | C11 | doub | 1.33Å | 1.35Å | Aromatic |
| C11 | S12 | sing | 1.76Å | 1.83Å | Aromatic |
| C11 | C10 | sing | 1.51Å | 1.53Å | |
| C10 | C9 | sing | 1.53Å | 1.53Å | |
| C21 | O20 | sing | 1.43Å | 1.40Å | |
| C9 | N8 | sing | 1.47Å | 1.45Å | |
| N8 | C7 | sing | 1.35Å | 1.45Å | |
| O20 | C4 | sing | 1.36Å | 1.41Å | |
| C3 | C4 | doub | 1.38Å | 1.38Å | Aromatic |
| C3 | C2 | sing | 1.40Å | 1.39Å | Aromatic |
| C4 | C5 | sing | 1.39Å | 1.40Å | Aromatic |
| C7 | C2 | sing | 1.48Å | 1.51Å | |
| C7 | O22 | doub | 1.22Å | 1.19Å | |
| C2 | C1 | doub | 1.40Å | 1.38Å | Aromatic |
| C5 | O18 | sing | 1.36Å | 1.39Å | |
| C5 | C6 | doub | 1.39Å | 1.37Å | Aromatic |
| O18 | C19 | sing | 1.43Å | 1.39Å | |
| C1 | C6 | sing | 1.38Å | 1.38Å | Aromatic |
| C6 | O16 | sing | 1.36Å | 1.39Å | |
| O16 | C17 | sing | 1.43Å | 1.40Å | |
| C1 | H1 | sing | 1.08Å | 1.08Å | |
| C3 | H2 | sing | 1.08Å | 1.08Å | |
| N8 | H3 | sing | 0.97Å | 1.00Å | |
| C9 | H4 | sing | 1.09Å | 1.10Å | |
| C9 | H5 | sing | 1.09Å | 1.10Å | |
| C10 | H6 | sing | 1.09Å | 1.10Å | |
| C10 | H7 | sing | 1.09Å | 1.10Å | |
| C13 | H9 | sing | 1.08Å | 1.08Å | |
| C14 | H11 | sing | 1.08Å | 1.08Å | |
| C15 | H13 | sing | 1.08Å | 1.08Å | |
| C17 | H15 | sing | 1.09Å | 1.10Å | |
| C17 | H16 | sing | 1.09Å | 1.10Å | |
| C17 | H17 | sing | 1.09Å | 1.10Å | |
| C19 | H18 | sing | 1.09Å | 1.10Å | |
| C19 | H19 | sing | 1.09Å | 1.10Å | |
| C19 | H20 | sing | 1.09Å | 1.10Å | |
| C21 | H21 | sing | 1.09Å | 1.10Å | |
| C21 | H22 | sing | 1.09Å | 1.10Å | |
| C21 | H23 | sing | 1.09Å | 1.10Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C13 | C14 | C15 | 111.4° | 114.9° |
| C14 | C13 | S12 | 109.6° | 109.6° |
| C14 | C13 | H9 | 125.2° | 125.2° |
| C13 | C14 | H11 | 124.3° | 122.6° |
| C14 | C15 | C11 | 111.4° | 115.0° |
| C15 | C14 | H11 | 124.3° | 122.5° |
| C14 | C15 | H13 | 124.3° | 122.6° |
| C13 | S12 | C11 | 93.4° | 91.0° |
| S12 | C13 | H9 | 125.2° | 125.2° |
| C15 | C11 | S12 | 110.8° | 109.6° |
| C15 | C11 | C10 | 124.2° | 125.2° |
| C11 | C15 | H13 | 124.3° | 122.5° |
| S12 | C11 | C10 | 124.6° | 125.2° |
| C11 | C10 | C9 | 111.6° | 109.5° |
| C11 | C10 | H6 | 109.0° | 109.5° |
| C11 | C10 | H7 | 108.9° | 109.4° |
| C10 | C9 | N8 | 106.8° | 109.5° |
| C10 | C9 | H4 | 110.2° | 109.5° |
| C10 | C9 | H5 | 110.1° | 109.5° |
| C9 | C10 | H6 | 108.9° | 109.5° |
| C9 | C10 | H7 | 109.0° | 109.5° |
| C21 | O20 | C4 | 115.6° | 117.0° |
| O20 | C21 | H21 | 109.5° | 109.5° |
| O20 | C21 | H22 | 109.5° | 109.5° |
| O20 | C21 | H23 | 109.5° | 109.5° |
| C9 | N8 | C7 | 121.7° | 120.0° |
| C9 | N8 | H3 | 119.2° | 120.0° |
| N8 | C9 | H4 | 110.1° | 109.5° |
| N8 | C9 | H5 | 110.1° | 109.5° |
| N8 | C7 | C2 | 115.7° | 120.0° |
| N8 | C7 | O22 | 123.0° | 120.0° |
| C7 | N8 | H3 | 119.2° | 120.0° |
| O20 | C4 | C3 | 120.2° | 119.9° |
| O20 | C4 | C5 | 120.9° | 120.0° |
| C4 | C3 | C2 | 119.1° | 119.9° |
| C3 | C4 | C5 | 118.9° | 120.0° |
| C4 | C3 | H2 | 120.5° | 120.0° |
| C3 | C2 | C7 | 118.0° | 120.1° |
| C3 | C2 | C1 | 121.8° | 119.9° |
| C2 | C3 | H2 | 120.4° | 120.0° |
| C4 | C5 | O18 | 121.5° | 119.9° |
| C4 | C5 | C6 | 121.3° | 120.1° |
| C2 | C7 | O22 | 121.2° | 120.0° |
| C7 | C2 | C1 | 120.2° | 120.1° |
| C2 | C1 | C6 | 118.8° | 120.0° |
| C2 | C1 | H1 | 120.6° | 120.0° |
| O18 | C5 | C6 | 117.2° | 119.9° |
| C5 | O18 | C19 | 109.8° | 117.0° |
| C5 | C6 | C1 | 120.0° | 120.0° |
| C5 | C6 | O16 | 118.6° | 120.0° |
| O18 | C19 | H18 | 109.5° | 109.5° |
| O18 | C19 | H19 | 109.5° | 109.5° |
| O18 | C19 | H20 | 109.4° | 109.4° |
| C1 | C6 | O16 | 121.4° | 120.0° |
| C6 | C1 | H1 | 120.6° | 120.0° |
| C6 | O16 | C17 | 116.4° | 117.0° |
| O16 | C17 | H15 | 109.5° | 109.5° |
| O16 | C17 | H16 | 109.5° | 109.4° |
| O16 | C17 | H17 | 109.4° | 109.5° |
| H4 | C9 | H5 | 109.5° | 109.5° |
| H6 | C10 | H7 | 109.4° | 109.4° |
| H15 | C17 | H16 | 109.5° | 109.4° |
| H15 | C17 | H17 | 109.5° | 109.5° |
| H16 | C17 | H17 | 109.5° | 109.4° |
| H18 | C19 | H19 | 109.5° | 109.5° |
| H18 | C19 | H20 | 109.5° | 109.4° |
| H19 | C19 | H20 | 109.5° | 109.5° |
| H21 | C21 | H22 | 109.5° | 109.4° |
| H21 | C21 | H23 | 109.5° | 109.5° |
| H22 | C21 | H23 | 109.5° | 109.4° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C13 | C14 | C15 | H11 | 180.0° | 179.8° |
| C14 | C13 | S12 | H9 | 180.0° | 179.9° |
| C13 | C14 | C15 | C11 | 2.2° | 0.4° |
| C14 | C13 | S12 | C11 | 15.7° | 0.0° |
| C13 | C14 | C15 | H13 | 177.8° | 179.9° |
| C15 | C14 | C13 | S12 | 11.2° | 0.2° |
| C14 | C15 | C11 | H13 | 180.0° | 179.7° |
| C14 | C15 | C11 | S12 | 13.4° | 0.4° |
| C14 | C15 | C11 | C10 | 160.3° | 179.9° |
| C15 | C14 | C13 | H9 | 168.8° | 179.8° |
| C13 | S12 | C11 | C15 | 17.9° | 0.2° |
| C13 | S12 | C11 | C10 | 155.7° | 179.9° |
| S12 | C13 | C14 | H11 | 168.8° | 180.0° |
| C15 | C11 | S12 | C10 | 173.6° | 179.7° |
| C15 | C11 | C10 | C9 | 122.1° | 89.7° |
| C15 | C11 | C10 | H6 | 117.5° | 30.3° |
| C15 | C11 | C10 | H7 | 1.8° | 150.3° |
| C11 | C15 | C14 | H11 | 177.8° | 179.8° |
| S12 | C11 | C10 | C9 | 65.1° | 89.9° |
| S12 | C11 | C10 | H6 | 55.3° | 150.0° |
| S12 | C11 | C10 | H7 | 174.6° | 30.1° |
| C11 | S12 | C13 | H9 | 164.3° | 179.9° |
| S12 | C11 | C15 | H13 | 166.6° | 179.9° |
| C11 | C10 | C9 | H6 | 120.3° | 120.0° |
| C11 | C10 | C9 | H7 | 120.3° | 120.0° |
| C11 | C10 | C9 | N8 | 34.1° | 180.0° |
| C11 | C10 | C9 | H4 | 85.5° | 60.0° |
| C11 | C10 | C9 | H5 | 153.6° | 60.0° |
| C11 | C10 | H6 | H7 | 119.0° | 119.9° |
| C10 | C11 | C15 | H13 | 19.7° | 0.3° |
| C10 | C9 | N8 | H4 | 119.6° | 120.0° |
| C10 | C9 | N8 | H5 | 119.6° | 120.0° |
| C10 | C9 | N8 | C7 | 136.9° | 180.0° |
| C10 | C9 | N8 | H3 | 43.1° | 0.0° |
| C10 | C9 | H4 | H5 | 121.2° | 120.0° |
| C9 | C10 | H6 | H7 | 119.0° | 120.0° |
| C21 | O20 | C4 | C3 | 2.3° | 0.1° |
| C21 | O20 | C4 | C5 | 178.0° | 180.0° |
| O20 | C21 | H21 | H22 | 120.0° | 120.0° |
| O20 | C21 | H21 | H23 | 120.0° | 120.1° |
| O20 | C21 | H22 | H23 | 120.0° | 120.0° |
| C9 | N8 | C7 | H3 | 180.0° | 180.0° |
| C9 | N8 | C7 | C2 | 177.8° | 180.0° |
| C9 | N8 | C7 | O22 | 1.6° | 0.0° |
| N8 | C9 | H4 | H5 | 121.2° | 120.0° |
| N8 | C9 | C10 | H6 | 154.4° | 60.0° |
| N8 | C9 | C10 | H7 | 86.3° | 60.0° |
| N8 | C7 | C2 | C3 | 0.1° | 0.0° |
| N8 | C7 | C2 | O22 | 176.3° | 180.0° |
| N8 | C7 | C2 | C1 | 176.6° | 180.0° |
| C7 | N8 | C9 | H4 | 17.3° | 60.0° |
| C7 | N8 | C9 | H5 | 103.5° | 60.0° |
| O20 | C4 | C3 | C5 | 179.8° | 179.9° |
| O20 | C4 | C3 | C2 | 179.1° | 179.9° |
| O20 | C4 | C5 | O18 | 1.0° | 0.0° |
| O20 | C4 | C5 | C6 | 179.9° | 180.0° |
| O20 | C4 | C3 | H2 | 0.9° | 0.0° |
| C4 | O20 | C21 | H21 | 180.0° | 180.0° |
| C4 | O20 | C21 | H22 | 60.0° | 60.1° |
| C4 | O20 | C21 | H23 | 60.0° | 59.9° |
| C4 | C3 | C2 | H2 | 180.0° | 179.9° |
| C4 | C3 | C2 | C7 | 178.3° | 180.0° |
| C4 | C3 | C2 | C1 | 1.7° | 0.0° |
| C3 | C4 | C5 | O18 | 178.7° | 179.9° |
| C3 | C4 | C5 | C6 | 0.1° | 0.1° |
| C2 | C3 | C4 | C5 | 1.2° | 0.0° |
| C3 | C2 | C7 | C1 | 176.7° | 180.0° |
| C3 | C2 | C7 | O22 | 176.4° | 180.0° |
| C3 | C2 | C1 | C6 | 1.1° | 0.0° |
| C3 | C2 | C1 | H1 | 179.0° | 179.7° |
| C4 | C5 | O18 | C6 | 178.9° | 180.0° |
| C4 | C5 | O18 | C19 | 82.5° | 90.0° |
| C4 | C5 | C6 | C1 | 0.5° | 0.1° |
| C4 | C5 | C6 | O16 | 179.6° | 179.7° |
| C5 | C4 | C3 | H2 | 178.8° | 179.9° |
| C7 | C2 | C1 | C6 | 177.6° | 180.0° |
| C7 | C2 | C1 | H1 | 2.4° | 0.2° |
| C7 | C2 | C3 | H2 | 1.7° | 0.1° |
| C2 | C7 | N8 | H3 | 2.2° | 0.0° |
| O22 | C7 | C2 | C1 | 0.3° | 0.0° |
| O22 | C7 | N8 | H3 | 178.4° | 180.0° |
| C2 | C1 | C6 | C5 | 0.0° | 0.0° |
| C2 | C1 | C6 | H1 | 180.0° | 179.7° |
| C2 | C1 | C6 | O16 | 179.1° | 179.8° |
| C1 | C2 | C3 | H2 | 178.3° | 180.0° |
| O18 | C5 | C6 | C1 | 179.4° | 179.9° |
| O18 | C5 | C6 | O16 | 1.5° | 0.3° |
| C5 | O18 | C19 | H18 | 180.0° | 60.1° |
| C5 | O18 | C19 | H19 | 60.0° | 60.0° |
| C5 | O18 | C19 | H20 | 60.0° | 180.0° |
| C6 | C5 | O18 | C19 | 98.6° | 90.0° |
| C5 | C6 | C1 | O16 | 179.1° | 179.8° |
| C5 | C6 | O16 | C17 | 179.7° | 179.7° |
| C5 | C6 | C1 | H1 | 180.0° | 179.8° |
| O18 | C19 | H18 | H19 | 120.0° | 120.1° |
| O18 | C19 | H18 | H20 | 120.0° | 119.9° |
| O18 | C19 | H19 | H20 | 120.0° | 120.0° |
| C1 | C6 | O16 | C17 | 0.5° | 0.1° |
| O16 | C6 | C1 | H1 | 0.8° | 0.0° |
| C6 | O16 | C17 | H15 | 180.0° | 59.9° |
| C6 | O16 | C17 | H16 | 60.0° | 60.1° |
| C6 | O16 | C17 | H17 | 60.0° | 180.0° |
| O16 | C17 | H15 | H16 | 120.0° | 120.0° |
| O16 | C17 | H15 | H17 | 120.0° | 120.1° |
| O16 | C17 | H16 | H17 | 119.9° | 120.0° |
| H3 | N8 | C9 | H4 | 162.7° | 120.0° |
| H3 | N8 | C9 | H5 | 76.5° | 120.0° |
| H4 | C9 | C10 | H6 | 34.8° | 180.0° |
| H4 | C9 | C10 | H7 | 154.2° | 60.0° |
| H5 | C9 | C10 | H6 | 86.0° | 60.0° |
| H5 | C9 | C10 | H7 | 33.3° | 180.0° |
| H9 | C13 | C14 | H11 | 11.2° | 0.1° |
| H11 | C14 | C15 | H13 | 2.2° | 0.2° |
| H15 | C17 | H16 | H17 | 120.1° | 120.0° |
| H18 | C19 | H19 | H20 | 120.0° | 120.0° |
| H21 | C21 | H22 | H23 | 120.0° | 120.0° |
