OD2
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| N | C14 | doub | 1.31Å | 1.34Å | Aromatic |
| N | C4 | sing | 1.35Å | 1.36Å | Aromatic |
| C14 | N1 | sing | 1.32Å | 1.33Å | Aromatic |
| C12 | C11 | doub | 1.38Å | 1.38Å | Aromatic |
| C12 | C7 | sing | 1.40Å | 1.39Å | Aromatic |
| C11 | C10 | sing | 1.39Å | 1.39Å | Aromatic |
| C5 | C4 | sing | 1.40Å | 1.44Å | Aromatic |
| C5 | C6 | doub | 1.34Å | 1.34Å | Aromatic |
| C4 | C3 | doub | 1.40Å | 1.39Å | Aromatic |
| C6 | C7 | sing | 1.48Å | 1.47Å | |
| C6 | S1 | sing | 1.76Å | 1.73Å | Aromatic |
| C7 | C8 | doub | 1.40Å | 1.40Å | Aromatic |
| N1 | C2 | doub | 1.33Å | 1.34Å | Aromatic |
| S2 | C10 | sing | 1.76Å | 1.76Å | |
| S2 | C13 | sing | 1.81Å | 1.80Å | |
| C10 | C9 | doub | 1.39Å | 1.39Å | Aromatic |
| C3 | C2 | sing | 1.40Å | 1.38Å | Aromatic |
| C3 | S1 | sing | 1.76Å | 1.73Å | Aromatic |
| C2 | S | sing | 1.76Å | 1.75Å | |
| C8 | C9 | sing | 1.38Å | 1.38Å | Aromatic |
| S | C1 | sing | 1.81Å | 1.80Å | |
| C1 | C | sing | 1.51Å | 1.50Å | |
| C | O | doub | 1.21Å | 1.21Å | |
| C | O1 | sing | 1.34Å | 1.29Å | |
| O1 | H1 | sing | 0.97Å | 0.95Å | |
| C1 | H2 | sing | 1.09Å | 1.10Å | |
| C1 | H3 | sing | 1.09Å | 1.10Å | |
| C14 | H4 | sing | 1.08Å | 1.08Å | |
| C5 | H5 | sing | 1.08Å | 1.08Å | |
| C12 | H6 | sing | 1.08Å | 1.08Å | |
| C11 | H7 | sing | 1.08Å | 1.08Å | |
| C13 | H8 | sing | 1.09Å | 1.10Å | |
| C13 | H9 | sing | 1.09Å | 1.10Å | |
| C13 | H10 | sing | 1.09Å | 1.10Å | |
| C9 | H11 | sing | 1.08Å | 1.08Å | |
| C8 | H12 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C14 | N | C4 | 114.4° | 121.1° |
| N | C14 | N1 | 128.6° | 122.6° |
| N | C14 | H4 | 115.7° | 118.7° |
| N | C4 | C5 | 126.8° | 129.5° |
| N | C4 | C3 | 122.2° | 117.8° |
| C14 | N1 | C2 | 115.1° | 120.8° |
| N1 | C14 | H4 | 115.7° | 118.7° |
| C11 | C12 | C7 | 120.7° | 120.0° |
| C12 | C11 | C10 | 120.3° | 120.1° |
| C11 | C12 | H6 | 119.7° | 120.0° |
| C12 | C11 | H7 | 119.8° | 120.0° |
| C12 | C7 | C6 | 120.9° | 120.1° |
| C12 | C7 | C8 | 118.4° | 119.9° |
| C7 | C12 | H6 | 119.7° | 120.0° |
| C11 | C10 | S2 | 115.8° | 120.0° |
| C11 | C10 | C9 | 119.5° | 120.1° |
| C10 | C11 | H7 | 119.9° | 120.0° |
| C4 | C5 | C6 | 114.4° | 115.6° |
| C5 | C4 | C3 | 110.9° | 112.6° |
| C4 | C5 | H5 | 122.8° | 122.2° |
| C5 | C6 | C7 | 128.8° | 124.7° |
| C5 | C6 | S1 | 111.4° | 110.6° |
| C6 | C5 | H5 | 122.8° | 122.2° |
| C4 | C3 | C2 | 116.8° | 118.8° |
| C4 | C3 | S1 | 111.3° | 109.7° |
| C7 | C6 | S1 | 119.7° | 124.7° |
| C6 | C7 | C8 | 120.6° | 120.1° |
| C6 | S1 | C3 | 92.0° | 91.5° |
| C7 | C8 | C9 | 120.9° | 120.0° |
| C7 | C8 | H12 | 119.6° | 120.1° |
| N1 | C2 | C3 | 122.9° | 118.9° |
| N1 | C2 | S | 120.3° | 120.6° |
| C10 | S2 | C13 | 104.1° | 103.0° |
| S2 | C10 | C9 | 124.7° | 119.9° |
| S2 | C13 | H8 | 109.5° | 109.4° |
| S2 | C13 | H9 | 109.4° | 109.4° |
| S2 | C13 | H10 | 109.5° | 109.4° |
| C10 | C9 | C8 | 120.2° | 120.0° |
| C10 | C9 | H11 | 119.9° | 120.0° |
| C2 | C3 | S1 | 131.9° | 131.5° |
| C3 | C2 | S | 116.7° | 120.6° |
| C2 | S | C1 | 102.7° | 100.0° |
| C8 | C9 | H11 | 119.9° | 120.0° |
| C9 | C8 | H12 | 119.6° | 120.0° |
| S | C1 | C | 112.5° | 109.5° |
| S | C1 | H2 | 108.7° | 109.5° |
| S | C1 | H3 | 108.7° | 109.5° |
| C1 | C | O | 124.2° | 120.0° |
| C1 | C | O1 | 111.9° | 120.0° |
| C | C1 | H2 | 108.7° | 109.5° |
| C | C1 | H3 | 108.7° | 109.4° |
| O | C | O1 | 123.9° | 120.0° |
| C | O1 | H1 | 109.5° | 117.1° |
| H2 | C1 | H3 | 109.5° | 109.4° |
| H8 | C13 | H9 | 109.5° | 109.5° |
| H8 | C13 | H10 | 109.5° | 109.5° |
| H9 | C13 | H10 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| N | C14 | N1 | H4 | 180.0° | 179.9° |
| C14 | N | C4 | C5 | 178.1° | 180.0° |
| C14 | N | C4 | C3 | 1.2° | 0.3° |
| N | C14 | N1 | C2 | 2.1° | 0.0° |
| C4 | N | C14 | N1 | 0.7° | 0.0° |
| N | C4 | C5 | C3 | 177.2° | 179.7° |
| N | C4 | C5 | C6 | 175.3° | 180.0° |
| N | C4 | C3 | C2 | 1.5° | 0.5° |
| N | C4 | C3 | S1 | 175.8° | 179.9° |
| C4 | N | C14 | H4 | 179.3° | 179.9° |
| N | C4 | C5 | H5 | 4.7° | 0.1° |
| C14 | N1 | C2 | C3 | 1.6° | 0.3° |
| C14 | N1 | C2 | S | 175.1° | 180.0° |
| C11 | C12 | C7 | H6 | 180.0° | 179.9° |
| C12 | C11 | C10 | H7 | 180.0° | 179.9° |
| C11 | C12 | C7 | C6 | 175.7° | 180.0° |
| C11 | C12 | C7 | C8 | 1.3° | 0.3° |
| C12 | C11 | C10 | S2 | 177.4° | 180.0° |
| C12 | C11 | C10 | C9 | 1.5° | 0.0° |
| C7 | C12 | C11 | C10 | 0.3° | 0.0° |
| C12 | C7 | C6 | C5 | 1.4° | 0.3° |
| C12 | C7 | C6 | C8 | 177.0° | 179.7° |
| C12 | C7 | C6 | S1 | 178.4° | 179.7° |
| C12 | C7 | C8 | C9 | 1.7° | 0.6° |
| C7 | C12 | C11 | H7 | 179.7° | 180.0° |
| C12 | C7 | C8 | H12 | 178.3° | 179.8° |
| C11 | C10 | S2 | C9 | 178.8° | 180.0° |
| C11 | C10 | S2 | C13 | 166.6° | 180.0° |
| C11 | C10 | C9 | C8 | 1.1° | 0.3° |
| C10 | C11 | C12 | H6 | 179.7° | 180.0° |
| C11 | C10 | C9 | H11 | 178.9° | 180.0° |
| C4 | C5 | C6 | H5 | 180.0° | 179.9° |
| C4 | C5 | C6 | C7 | 175.9° | 179.9° |
| C4 | C5 | C6 | S1 | 1.3° | 0.0° |
| C5 | C4 | C3 | C2 | 178.8° | 179.7° |
| C5 | C4 | C3 | S1 | 1.5° | 0.4° |
| C6 | C5 | C4 | C3 | 1.8° | 0.3° |
| C5 | C6 | C7 | S1 | 177.0° | 180.0° |
| C5 | C6 | C7 | C8 | 178.3° | 180.0° |
| C5 | C6 | S1 | C3 | 0.4° | 0.2° |
| C4 | C3 | S1 | C6 | 0.7° | 0.3° |
| C4 | C3 | C2 | N1 | 0.0° | 0.5° |
| C4 | C3 | C2 | S1 | 176.6° | 179.1° |
| C4 | C3 | C2 | S | 176.9° | 179.7° |
| C3 | C4 | C5 | H5 | 178.2° | 179.8° |
| C7 | C6 | S1 | C3 | 177.1° | 179.8° |
| C6 | C7 | C8 | C9 | 175.3° | 179.7° |
| C7 | C6 | C5 | H5 | 4.1° | 0.0° |
| C6 | C7 | C12 | H6 | 4.3° | 0.1° |
| C6 | C7 | C8 | H12 | 4.7° | 0.1° |
| S1 | C6 | C7 | C8 | 4.6° | 0.1° |
| C6 | S1 | C3 | C2 | 177.5° | 179.5° |
| S1 | C6 | C5 | H5 | 178.7° | 180.0° |
| C7 | C8 | C9 | C10 | 0.5° | 0.6° |
| C7 | C8 | C9 | H12 | 180.0° | 179.6° |
| C8 | C7 | C12 | H6 | 178.7° | 179.7° |
| C7 | C8 | C9 | H11 | 179.5° | 179.7° |
| N1 | C2 | C3 | S | 176.9° | 179.7° |
| N1 | C2 | C3 | S1 | 176.7° | 179.7° |
| N1 | C2 | S | C1 | 2.4° | 0.0° |
| C2 | N1 | C14 | H4 | 177.9° | 179.9° |
| S2 | C10 | C9 | C8 | 177.7° | 179.7° |
| S2 | C10 | C11 | H7 | 2.6° | 0.1° |
| C10 | S2 | C13 | H8 | 180.0° | 60.0° |
| C10 | S2 | C13 | H9 | 60.0° | 60.0° |
| C10 | S2 | C13 | H10 | 60.0° | 180.0° |
| S2 | C10 | C9 | H11 | 2.3° | 0.1° |
| C13 | S2 | C10 | C9 | 12.2° | 0.0° |
| S2 | C13 | H8 | H9 | 120.0° | 119.9° |
| S2 | C13 | H8 | H10 | 120.0° | 120.0° |
| S2 | C13 | H9 | H10 | 120.0° | 120.0° |
| C10 | C9 | C8 | H11 | 180.0° | 179.7° |
| C9 | C10 | C11 | H7 | 178.5° | 180.0° |
| C10 | C9 | C8 | H12 | 179.5° | 179.8° |
| C3 | C2 | S | C1 | 179.4° | 179.8° |
| S1 | C3 | C2 | S | 0.2° | 0.6° |
| C2 | S | C1 | C | 177.0° | 180.0° |
| C2 | S | C1 | H2 | 56.6° | 60.0° |
| C2 | S | C1 | H3 | 62.5° | 60.0° |
| S | C1 | C | H2 | 120.5° | 120.1° |
| S | C1 | C | H3 | 120.4° | 120.0° |
| S | C1 | C | O | 173.1° | 0.0° |
| S | C1 | C | O1 | 6.0° | 179.7° |
| S | C1 | H2 | H3 | 118.6° | 120.0° |
| C1 | C | O | O1 | 179.1° | 179.7° |
| C1 | C | O1 | H1 | 179.2° | 179.8° |
| C | C1 | H2 | H3 | 118.6° | 120.0° |
| O | C | O1 | H1 | 0.0° | 0.0° |
| O | C | C1 | H2 | 52.7° | 120.0° |
| O | C | C1 | H3 | 66.4° | 120.0° |
| O1 | C | C1 | H2 | 126.5° | 60.2° |
| O1 | C | C1 | H3 | 114.4° | 59.7° |
| H6 | C12 | C11 | H7 | 0.3° | 0.1° |
| H8 | C13 | H9 | H10 | 120.0° | 120.1° |
| H11 | C9 | C8 | H12 | 0.5° | 0.1° |
