R80
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| O16 | C13 | doub | 1.22Å | 1.22Å | |
| C13 | N6 | sing | 1.35Å | 1.38Å | |
| C13 | C9 | sing | 1.41Å | 1.45Å | |
| N6 | S3 | sing | 1.66Å | 1.55Å | |
| C9 | C4 | doub | 1.34Å | 1.35Å | |
| O8 | S3 | doub | 1.42Å | 1.40Å | |
| S3 | N1 | sing | 1.67Å | 1.67Å | |
| S3 | O7 | doub | 1.42Å | 1.41Å | |
| C4 | N1 | sing | 1.37Å | 1.43Å | |
| C4 | C10 | sing | 1.51Å | 1.50Å | |
| N1 | C2 | sing | 1.46Å | 1.45Å | |
| C2 | C5 | sing | 1.51Å | 1.50Å | |
| C5 | C12 | doub | 1.38Å | 1.39Å | Aromatic |
| C5 | C11 | sing | 1.38Å | 1.40Å | Aromatic |
| C12 | C15 | sing | 1.38Å | 1.38Å | Aromatic |
| C11 | C14 | doub | 1.38Å | 1.39Å | Aromatic |
| C15 | C17 | doub | 1.38Å | 1.40Å | Aromatic |
| C14 | C17 | sing | 1.38Å | 1.40Å | Aromatic |
| C14 | CL18 | sing | 1.74Å | 1.70Å | |
| C17 | CL19 | sing | 1.74Å | 1.70Å | |
| C2 | H1 | sing | 1.09Å | 1.10Å | |
| C2 | H2 | sing | 1.09Å | 1.10Å | |
| N6 | H3 | sing | 0.97Å | 1.00Å | |
| C9 | H4 | sing | 1.08Å | 1.08Å | |
| C10 | H5 | sing | 1.09Å | 1.10Å | |
| C10 | H6 | sing | 1.09Å | 1.10Å | |
| C10 | H7 | sing | 1.09Å | 1.10Å | |
| C11 | H8 | sing | 1.08Å | 1.08Å | |
| C12 | H9 | sing | 1.08Å | 1.08Å | |
| C15 | H10 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| O16 | C13 | N6 | 121.5° | 118.7° |
| O16 | C13 | C9 | 118.1° | 118.7° |
| N6 | C13 | C9 | 120.3° | 122.6° |
| C13 | N6 | S3 | 124.7° | 118.5° |
| C13 | N6 | H3 | 117.7° | 120.7° |
| C13 | C9 | C4 | 122.5° | 124.3° |
| C13 | C9 | H4 | 118.7° | 118.0° |
| N6 | S3 | O8 | 115.9° | 106.9° |
| N6 | S3 | N1 | 105.7° | 104.8° |
| N6 | S3 | O7 | 104.2° | 106.7° |
| S3 | N6 | H3 | 117.6° | 120.8° |
| C9 | C4 | N1 | 121.0° | 120.7° |
| C9 | C4 | C10 | 119.4° | 119.7° |
| C4 | C9 | H4 | 118.7° | 117.8° |
| O8 | S3 | N1 | 109.1° | 106.8° |
| O8 | S3 | O7 | 115.2° | 123.6° |
| N1 | S3 | O7 | 105.9° | 106.8° |
| S3 | N1 | C4 | 120.1° | 117.1° |
| S3 | N1 | C2 | 119.9° | 121.4° |
| N1 | C4 | C10 | 119.6° | 119.6° |
| C4 | N1 | C2 | 120.0° | 121.5° |
| C4 | C10 | H5 | 109.5° | 109.5° |
| C4 | C10 | H6 | 109.5° | 109.5° |
| C4 | C10 | H7 | 109.4° | 109.5° |
| N1 | C2 | C5 | 112.5° | 109.5° |
| N1 | C2 | H1 | 108.7° | 109.5° |
| N1 | C2 | H2 | 108.7° | 109.5° |
| C2 | C5 | C12 | 119.4° | 120.0° |
| C2 | C5 | C11 | 122.1° | 120.0° |
| C5 | C2 | H1 | 108.7° | 109.4° |
| C5 | C2 | H2 | 108.7° | 109.4° |
| C12 | C5 | C11 | 118.5° | 120.0° |
| C5 | C12 | C15 | 119.5° | 120.0° |
| C5 | C12 | H9 | 120.2° | 120.0° |
| C5 | C11 | C14 | 122.9° | 120.0° |
| C5 | C11 | H8 | 118.5° | 119.9° |
| C12 | C15 | C17 | 121.6° | 120.0° |
| C15 | C12 | H9 | 120.2° | 120.0° |
| C12 | C15 | H10 | 119.2° | 120.0° |
| C11 | C14 | C17 | 117.5° | 120.0° |
| C11 | C14 | CL18 | 121.3° | 120.0° |
| C14 | C11 | H8 | 118.6° | 120.1° |
| C15 | C17 | C14 | 119.8° | 119.9° |
| C15 | C17 | CL19 | 118.5° | 120.0° |
| C17 | C15 | H10 | 119.2° | 120.0° |
| C17 | C14 | CL18 | 121.1° | 120.0° |
| C14 | C17 | CL19 | 121.7° | 120.1° |
| H1 | C2 | H2 | 109.5° | 109.5° |
| H5 | C10 | H6 | 109.5° | 109.5° |
| H5 | C10 | H7 | 109.5° | 109.5° |
| H6 | C10 | H7 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| O16 | C13 | N6 | C9 | 177.9° | 179.8° |
| O16 | C13 | N6 | S3 | 173.7° | 175.9° |
| O16 | C13 | C9 | C4 | 171.1° | 167.7° |
| O16 | C13 | N6 | H3 | 6.3° | 4.0° |
| O16 | C13 | C9 | H4 | 8.9° | 12.4° |
| C13 | N6 | S3 | H3 | 180.0° | 179.9° |
| N6 | C13 | C9 | C4 | 6.9° | 12.5° |
| C13 | N6 | S3 | O8 | 143.8° | 86.6° |
| C13 | N6 | S3 | N1 | 22.8° | 26.4° |
| C13 | N6 | S3 | O7 | 88.6° | 139.4° |
| N6 | C13 | C9 | H4 | 173.1° | 167.5° |
| C9 | C13 | N6 | S3 | 8.4° | 3.9° |
| C13 | C9 | C4 | H4 | 180.0° | 180.0° |
| C13 | C9 | C4 | N1 | 1.8° | 1.7° |
| C13 | C9 | C4 | C10 | 180.0° | 178.3° |
| C9 | C13 | N6 | H3 | 171.6° | 176.2° |
| N6 | S3 | O8 | N1 | 119.2° | 111.7° |
| N6 | S3 | O8 | O7 | 121.9° | 124.2° |
| N6 | S3 | N1 | O7 | 110.2° | 113.0° |
| N6 | S3 | N1 | C4 | 26.6° | 39.1° |
| N6 | S3 | N1 | C2 | 155.1° | 141.2° |
| C9 | C4 | N1 | S3 | 16.5° | 29.6° |
| C9 | C4 | N1 | C10 | 178.2° | 180.0° |
| C9 | C4 | N1 | C2 | 165.2° | 150.7° |
| C9 | C4 | C10 | H5 | 180.0° | 90.0° |
| C9 | C4 | C10 | H6 | 60.0° | 30.0° |
| C9 | C4 | C10 | H7 | 60.0° | 150.0° |
| O8 | S3 | N1 | O7 | 124.5° | 133.9° |
| O8 | S3 | N1 | C4 | 151.8° | 74.0° |
| O8 | S3 | N1 | C2 | 29.8° | 105.7° |
| O8 | S3 | N6 | H3 | 36.2° | 93.3° |
| S3 | N1 | C4 | C2 | 178.3° | 179.7° |
| S3 | N1 | C4 | C10 | 161.7° | 150.4° |
| S3 | N1 | C2 | C5 | 81.5° | 95.0° |
| S3 | N1 | C2 | H1 | 158.0° | 145.0° |
| S3 | N1 | C2 | H2 | 38.9° | 24.9° |
| N1 | S3 | N6 | H3 | 157.2° | 153.6° |
| O7 | S3 | N1 | C4 | 83.6° | 152.1° |
| O7 | S3 | N1 | C2 | 94.7° | 28.2° |
| O7 | S3 | N6 | H3 | 91.4° | 40.6° |
| C4 | N1 | C2 | C5 | 96.8° | 85.3° |
| C4 | N1 | C2 | H1 | 23.7° | 34.6° |
| C4 | N1 | C2 | H2 | 142.8° | 154.7° |
| N1 | C4 | C9 | H4 | 178.2° | 178.3° |
| N1 | C4 | C10 | H5 | 1.8° | 90.0° |
| N1 | C4 | C10 | H6 | 118.2° | 150.0° |
| N1 | C4 | C10 | H7 | 121.8° | 30.0° |
| C10 | C4 | N1 | C2 | 16.6° | 29.3° |
| C10 | C4 | C9 | H4 | 0.1° | 1.7° |
| C4 | C10 | H5 | H6 | 120.0° | 120.0° |
| C4 | C10 | H5 | H7 | 120.0° | 120.0° |
| C4 | C10 | H6 | H7 | 120.0° | 120.0° |
| N1 | C2 | C5 | H1 | 120.5° | 120.0° |
| N1 | C2 | C5 | H2 | 120.4° | 120.0° |
| N1 | C2 | C5 | C12 | 73.9° | 89.9° |
| N1 | C2 | C5 | C11 | 106.9° | 89.7° |
| N1 | C2 | H1 | H2 | 118.6° | 120.1° |
| C2 | C5 | C12 | C11 | 179.3° | 179.7° |
| C2 | C5 | C12 | C15 | 179.7° | 180.0° |
| C2 | C5 | C11 | C14 | 178.5° | 179.9° |
| C5 | C2 | H1 | H2 | 118.7° | 119.9° |
| C2 | C5 | C11 | H8 | 1.5° | 0.1° |
| C2 | C5 | C12 | H9 | 0.3° | 0.1° |
| C5 | C12 | C15 | H9 | 180.0° | 180.0° |
| C12 | C5 | C11 | C14 | 2.2° | 0.3° |
| C5 | C12 | C15 | C17 | 0.9° | 0.0° |
| C12 | C5 | C2 | H1 | 165.7° | 30.0° |
| C12 | C5 | C2 | H2 | 46.6° | 150.0° |
| C12 | C5 | C11 | H8 | 177.8° | 179.8° |
| C5 | C12 | C15 | H10 | 179.1° | 180.0° |
| C11 | C5 | C12 | C15 | 0.4° | 0.3° |
| C5 | C11 | C14 | H8 | 180.0° | 180.0° |
| C5 | C11 | C14 | C17 | 4.3° | 0.0° |
| C5 | C11 | C14 | CL18 | 178.7° | 180.0° |
| C11 | C5 | C2 | H1 | 13.6° | 150.3° |
| C11 | C5 | C2 | H2 | 132.7° | 30.3° |
| C11 | C5 | C12 | H9 | 179.6° | 179.7° |
| C12 | C15 | C17 | H10 | 180.0° | 179.9° |
| C12 | C15 | C17 | C14 | 3.1° | 0.2° |
| C12 | C15 | C17 | CL19 | 179.9° | 180.0° |
| C11 | C14 | C17 | C15 | 4.6° | 0.3° |
| C11 | C14 | C17 | CL18 | 177.0° | 180.0° |
| C11 | C14 | C17 | CL19 | 178.6° | 180.0° |
| C15 | C17 | C14 | CL19 | 176.8° | 179.8° |
| C15 | C17 | C14 | CL18 | 178.4° | 179.8° |
| C17 | C15 | C12 | H9 | 179.1° | 180.0° |
| C17 | C14 | C11 | H8 | 175.7° | 180.0° |
| C14 | C17 | C15 | H10 | 176.9° | 179.7° |
| CL18 | C14 | C17 | CL19 | 1.6° | 0.0° |
| CL18 | C14 | C11 | H8 | 1.3° | 0.0° |
| CL19 | C17 | C15 | H10 | 0.0° | 0.1° |
| H5 | C10 | H6 | H7 | 120.0° | 120.0° |
| H9 | C12 | C15 | H10 | 0.9° | 0.1° |
