08D
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| N7 | C1 | sing | 1.40Å | 1.36Å | |
| C6 | C1 | doub | 1.39Å | 1.40Å | Aromatic |
| C6 | C5 | sing | 1.38Å | 1.39Å | Aromatic |
| C1 | C2 | sing | 1.39Å | 1.40Å | Aromatic |
| C5 | C4 | doub | 1.38Å | 1.40Å | Aromatic |
| C2 | C3 | doub | 1.38Å | 1.39Å | Aromatic |
| C4 | C3 | sing | 1.38Å | 1.40Å | Aromatic |
| C4 | S10 | sing | 1.76Å | 1.60Å | |
| N13 | C15 | sing | 1.39Å | 1.36Å | |
| N13 | S10 | sing | 1.66Å | 1.61Å | |
| C15 | C16 | sing | 1.42Å | 1.40Å | Aromatic |
| C15 | N19 | doub | 1.31Å | 1.37Å | Aromatic |
| C16 | C17 | doub | 1.35Å | 1.38Å | Aromatic |
| N19 | O18 | sing | 1.21Å | 1.34Å | Aromatic |
| C17 | O18 | sing | 1.34Å | 1.35Å | Aromatic |
| C17 | C20 | sing | 1.51Å | 1.51Å | |
| S10 | O12 | doub | 1.42Å | 1.43Å | |
| S10 | O11 | doub | 1.42Å | 1.44Å | |
| C3 | H1 | sing | 1.08Å | 1.08Å | |
| C2 | H2 | sing | 1.08Å | 1.08Å | |
| C5 | H3 | sing | 1.08Å | 1.08Å | |
| C6 | H4 | sing | 1.08Å | 1.08Å | |
| N7 | H5 | sing | 0.97Å | 1.00Å | |
| N7 | H6 | sing | 0.97Å | 1.00Å | |
| N13 | H7 | sing | 0.97Å | 1.00Å | |
| C16 | H8 | sing | 1.08Å | 1.08Å | |
| C20 | H9 | sing | 1.09Å | 1.10Å | |
| C20 | H10 | sing | 1.09Å | 1.10Å | |
| C20 | H11 | sing | 1.09Å | 1.10Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| N7 | C1 | C6 | 120.0° | 120.1° |
| N7 | C1 | C2 | 119.7° | 120.1° |
| C1 | N7 | H5 | 109.5° | 120.0° |
| C1 | N7 | H6 | 109.5° | 120.0° |
| C1 | C6 | C5 | 119.8° | 119.9° |
| C6 | C1 | C2 | 120.3° | 119.8° |
| C1 | C6 | H4 | 120.1° | 120.0° |
| C6 | C5 | C4 | 120.0° | 120.1° |
| C6 | C5 | H3 | 120.0° | 119.9° |
| C5 | C6 | H4 | 120.1° | 120.0° |
| C1 | C2 | C3 | 119.7° | 119.9° |
| C1 | C2 | H2 | 120.2° | 120.0° |
| C5 | C4 | C3 | 119.8° | 120.2° |
| C5 | C4 | S10 | 120.1° | 119.9° |
| C4 | C5 | H3 | 120.0° | 120.0° |
| C2 | C3 | C4 | 120.3° | 120.1° |
| C2 | C3 | H1 | 119.8° | 119.9° |
| C3 | C2 | H2 | 120.1° | 120.1° |
| C3 | C4 | S10 | 120.1° | 119.9° |
| C4 | C3 | H1 | 119.9° | 120.0° |
| C4 | S10 | N13 | 108.1° | 107.2° |
| C4 | S10 | O12 | 109.8° | 106.4° |
| C4 | S10 | O11 | 110.6° | 106.4° |
| C15 | N13 | S10 | 124.4° | 120.0° |
| N13 | C15 | C16 | 131.5° | 126.9° |
| N13 | C15 | N19 | 116.0° | 126.9° |
| C15 | N13 | H7 | 105.6° | 120.0° |
| N13 | S10 | O12 | 109.3° | 106.4° |
| N13 | S10 | O11 | 109.7° | 106.4° |
| S10 | N13 | H7 | 105.6° | 120.0° |
| C16 | C15 | N19 | 112.5° | 106.2° |
| C15 | C16 | C17 | 101.3° | 104.0° |
| C15 | C16 | H8 | 129.3° | 128.0° |
| C15 | N19 | O18 | 105.4° | 111.4° |
| C16 | C17 | O18 | 111.4° | 106.6° |
| C16 | C17 | C20 | 124.7° | 126.7° |
| C17 | C16 | H8 | 129.4° | 128.0° |
| N19 | O18 | C17 | 109.4° | 111.8° |
| O18 | C17 | C20 | 123.9° | 126.7° |
| C17 | C20 | H9 | 109.5° | 109.5° |
| C17 | C20 | H10 | 109.5° | 109.5° |
| C17 | C20 | H11 | 109.4° | 109.5° |
| O12 | S10 | O11 | 109.3° | 123.2° |
| H5 | N7 | H6 | 109.5° | 119.9° |
| H9 | C20 | H10 | 109.4° | 109.4° |
| H9 | C20 | H11 | 109.5° | 109.5° |
| H10 | C20 | H11 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| N7 | C1 | C6 | C2 | 179.9° | 179.3° |
| N7 | C1 | C6 | C5 | 179.8° | 180.0° |
| N7 | C1 | C2 | C3 | 179.8° | 179.8° |
| N7 | C1 | C2 | H2 | 0.2° | 0.2° |
| N7 | C1 | C6 | H4 | 0.2° | 0.6° |
| C1 | N7 | H5 | H6 | 120.0° | 179.9° |
| C1 | C6 | C5 | H4 | 180.0° | 179.4° |
| C1 | C6 | C5 | C4 | 0.2° | 0.5° |
| C6 | C1 | C2 | C3 | 0.0° | 0.4° |
| C6 | C1 | C2 | H2 | 180.0° | 179.5° |
| C1 | C6 | C5 | H3 | 179.8° | 179.5° |
| C6 | C1 | N7 | H5 | 180.0° | 0.1° |
| C6 | C1 | N7 | H6 | 60.0° | 180.0° |
| C5 | C6 | C1 | C2 | 0.1° | 0.7° |
| C6 | C5 | C4 | H3 | 180.0° | 180.0° |
| C6 | C5 | C4 | C3 | 0.2° | 0.0° |
| C6 | C5 | C4 | S10 | 179.4° | 179.8° |
| C1 | C2 | C3 | H2 | 180.0° | 180.0° |
| C1 | C2 | C3 | C4 | 0.1° | 0.0° |
| C1 | C2 | C3 | H1 | 179.9° | 180.0° |
| C2 | C1 | C6 | H4 | 179.9° | 180.0° |
| C2 | C1 | N7 | H5 | 0.1° | 179.2° |
| C2 | C1 | N7 | H6 | 120.1° | 0.7° |
| C5 | C4 | C3 | C2 | 0.2° | 0.2° |
| C5 | C4 | C3 | S10 | 179.1° | 179.8° |
| C5 | C4 | S10 | N13 | 73.6° | 90.3° |
| C5 | C4 | S10 | O12 | 45.6° | 23.3° |
| C5 | C4 | S10 | O11 | 166.3° | 156.2° |
| C5 | C4 | C3 | H1 | 179.8° | 179.7° |
| C4 | C5 | C6 | H4 | 179.8° | 179.8° |
| C2 | C3 | C4 | H1 | 180.0° | 180.0° |
| C2 | C3 | C4 | S10 | 179.3° | 180.0° |
| C3 | C4 | S10 | N13 | 105.6° | 90.0° |
| C3 | C4 | S10 | O12 | 135.2° | 156.5° |
| C3 | C4 | S10 | O11 | 14.6° | 23.6° |
| C4 | C3 | C2 | H2 | 179.9° | 180.0° |
| C3 | C4 | C5 | H3 | 179.7° | 180.0° |
| C4 | S10 | N13 | C15 | 78.6° | 65.0° |
| C4 | S10 | N13 | O12 | 119.5° | 113.5° |
| C4 | S10 | N13 | O11 | 120.7° | 113.6° |
| C4 | S10 | O12 | O11 | 121.5° | 123.0° |
| S10 | C4 | C3 | H1 | 0.7° | 0.0° |
| S10 | C4 | C5 | H3 | 0.6° | 0.3° |
| C4 | S10 | N13 | H7 | 159.4° | 115.1° |
| C15 | N13 | S10 | H7 | 122.0° | 179.9° |
| N13 | C15 | C16 | N19 | 179.1° | 179.8° |
| N13 | C15 | C16 | C17 | 179.2° | 179.8° |
| N13 | C15 | N19 | O18 | 179.4° | 180.0° |
| C15 | N13 | S10 | O12 | 161.9° | 48.5° |
| C15 | N13 | S10 | O11 | 42.1° | 178.6° |
| N13 | C15 | C16 | H8 | 0.8° | 0.1° |
| S10 | N13 | C15 | C16 | 152.6° | 180.0° |
| S10 | N13 | C15 | N19 | 28.3° | 0.3° |
| N13 | S10 | O12 | O11 | 120.1° | 123.0° |
| C15 | C16 | C17 | H8 | 180.0° | 180.0° |
| C16 | C15 | N19 | O18 | 0.2° | 0.3° |
| C15 | C16 | C17 | O18 | 0.1° | 0.4° |
| C15 | C16 | C17 | C20 | 179.7° | 179.9° |
| C16 | C15 | N13 | H7 | 30.6° | 0.1° |
| N19 | C15 | C16 | C17 | 0.1° | 0.4° |
| C15 | N19 | O18 | C17 | 0.1° | 0.0° |
| N19 | C15 | N13 | H7 | 150.3° | 179.6° |
| N19 | C15 | C16 | H8 | 179.9° | 179.6° |
| C16 | C17 | O18 | N19 | 0.0° | 0.3° |
| C16 | C17 | O18 | C20 | 179.8° | 179.7° |
| C16 | C17 | C20 | H9 | 179.8° | 179.7° |
| C16 | C17 | C20 | H10 | 60.2° | 59.7° |
| C16 | C17 | C20 | H11 | 59.8° | 60.4° |
| N19 | O18 | C17 | C20 | 179.8° | 180.0° |
| O18 | C17 | C16 | H8 | 179.9° | 179.7° |
| O18 | C17 | C20 | H9 | 0.0° | 0.0° |
| O18 | C17 | C20 | H10 | 120.0° | 120.0° |
| O18 | C17 | C20 | H11 | 120.0° | 120.0° |
| C20 | C17 | C16 | H8 | 0.3° | 0.1° |
| C17 | C20 | H9 | H10 | 120.0° | 120.0° |
| C17 | C20 | H9 | H11 | 120.0° | 120.0° |
| C17 | C20 | H10 | H11 | 120.0° | 120.1° |
| O12 | S10 | N13 | H7 | 39.9° | 131.4° |
| O11 | S10 | N13 | H7 | 79.9° | 1.5° |
| H1 | C3 | C2 | H2 | 0.1° | 0.0° |
| H3 | C5 | C6 | H4 | 0.2° | 0.1° |
| H9 | C20 | H10 | H11 | 120.0° | 120.0° |
