O1E
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C10 | C9 | doub | 1.34Å | 1.36Å | Aromatic |
| C10 | C11 | sing | 1.47Å | 1.43Å | Aromatic |
| C9 | N3 | sing | 1.37Å | 1.37Å | Aromatic |
| C11 | C12 | doub | 1.40Å | 1.39Å | Aromatic |
| C11 | C8 | sing | 1.41Å | 1.41Å | Aromatic |
| C12 | C5 | sing | 1.37Å | 1.39Å | Aromatic |
| N3 | C8 | sing | 1.38Å | 1.37Å | Aromatic |
| C8 | C7 | doub | 1.39Å | 1.39Å | Aromatic |
| C5 | C4 | sing | 1.51Å | 1.51Å | |
| C5 | C6 | doub | 1.39Å | 1.40Å | Aromatic |
| C4 | N2 | sing | 1.47Å | 1.46Å | |
| N2 | C3 | sing | 1.39Å | 1.34Å | |
| C7 | C6 | sing | 1.38Å | 1.39Å | Aromatic |
| C3 | S | sing | 1.76Å | 1.73Å | Aromatic |
| C3 | N1 | doub | 1.30Å | 1.31Å | Aromatic |
| S | C2 | sing | 1.76Å | 1.75Å | Aromatic |
| N1 | N | sing | 1.26Å | 1.39Å | Aromatic |
| C2 | N | doub | 1.29Å | 1.29Å | Aromatic |
| C2 | C1 | sing | 1.51Å | 1.50Å | |
| C | C1 | sing | 1.53Å | 1.53Å | |
| C4 | H7 | sing | 1.09Å | 1.10Å | |
| C4 | H6 | sing | 1.09Å | 1.10Å | |
| C6 | H8 | sing | 1.08Å | 1.08Å | |
| C7 | H9 | sing | 1.08Å | 1.08Å | |
| N2 | H5 | sing | 0.97Å | 1.00Å | |
| C9 | H11 | sing | 1.08Å | 1.08Å | |
| C10 | H12 | sing | 1.08Å | 1.08Å | |
| C12 | H13 | sing | 1.08Å | 1.08Å | |
| N3 | H10 | sing | 0.97Å | 1.00Å | |
| C | H2 | sing | 1.09Å | 1.10Å | |
| C | H1 | sing | 1.09Å | 1.10Å | |
| C | H | sing | 1.09Å | 1.10Å | |
| C1 | H4 | sing | 1.09Å | 1.10Å | |
| C1 | H3 | sing | 1.09Å | 1.10Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C9 | C10 | C11 | 106.8° | 107.0° |
| C10 | C9 | N3 | 109.8° | 109.9° |
| C10 | C9 | H11 | 125.1° | 125.0° |
| C9 | C10 | H12 | 126.6° | 126.5° |
| C10 | C11 | C12 | 134.8° | 134.0° |
| C10 | C11 | C8 | 106.7° | 106.0° |
| C11 | C10 | H12 | 126.6° | 126.5° |
| C9 | N3 | C8 | 109.2° | 109.9° |
| N3 | C9 | H11 | 125.1° | 125.1° |
| C9 | N3 | H10 | 125.4° | 125.1° |
| C12 | C11 | C8 | 118.4° | 120.0° |
| C11 | C12 | C5 | 121.1° | 119.7° |
| C11 | C12 | H13 | 119.4° | 120.1° |
| C11 | C8 | N3 | 107.5° | 107.2° |
| C11 | C8 | C7 | 121.5° | 119.3° |
| C12 | C5 | C4 | 119.7° | 119.7° |
| C12 | C5 | C6 | 118.8° | 120.5° |
| C5 | C12 | H13 | 119.4° | 120.2° |
| N3 | C8 | C7 | 131.1° | 133.5° |
| C8 | N3 | H10 | 125.4° | 125.1° |
| C8 | C7 | C6 | 118.5° | 119.8° |
| C8 | C7 | H9 | 120.8° | 120.1° |
| C4 | C5 | C6 | 121.3° | 119.8° |
| C5 | C4 | N2 | 109.5° | 109.4° |
| C5 | C4 | H7 | 109.5° | 109.5° |
| C5 | C4 | H6 | 109.5° | 109.4° |
| C5 | C6 | C7 | 121.7° | 120.7° |
| C5 | C6 | H8 | 119.2° | 119.6° |
| C4 | N2 | C3 | 121.8° | 120.0° |
| N2 | C4 | H7 | 109.5° | 109.5° |
| N2 | C4 | H6 | 109.4° | 109.5° |
| C4 | N2 | H5 | 106.3° | 120.0° |
| N2 | C3 | S | 121.1° | 126.2° |
| N2 | C3 | N1 | 124.5° | 126.2° |
| C3 | N2 | H5 | 106.3° | 120.0° |
| C7 | C6 | H8 | 119.2° | 119.7° |
| C6 | C7 | H9 | 120.7° | 120.1° |
| S | C3 | N1 | 114.4° | 107.7° |
| C3 | S | C2 | 86.7° | 88.9° |
| C3 | N1 | N | 111.9° | 117.6° |
| S | C2 | N | 113.8° | 107.9° |
| S | C2 | C1 | 121.5° | 126.1° |
| N1 | N | C2 | 113.1° | 118.0° |
| N | C2 | C1 | 124.6° | 126.1° |
| C2 | C1 | C | 113.7° | 109.5° |
| C2 | C1 | H4 | 108.4° | 109.5° |
| C2 | C1 | H3 | 108.4° | 109.5° |
| C1 | C | H2 | 109.5° | 109.4° |
| C1 | C | H1 | 109.5° | 109.5° |
| C1 | C | H | 109.4° | 109.5° |
| C | C1 | H4 | 108.4° | 109.5° |
| C | C1 | H3 | 108.4° | 109.5° |
| H7 | C4 | H6 | 109.5° | 109.5° |
| H2 | C | H1 | 109.5° | 109.4° |
| H2 | C | H | 109.5° | 109.5° |
| H1 | C | H | 109.5° | 109.5° |
| H4 | C1 | H3 | 109.4° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C9 | C10 | C11 | H12 | 180.0° | 179.8° |
| C10 | C9 | N3 | H11 | 180.0° | 179.8° |
| C9 | C10 | C11 | C12 | 178.5° | 179.8° |
| C9 | C10 | C11 | C8 | 0.1° | 0.2° |
| C10 | C9 | N3 | C8 | 0.0° | 0.1° |
| C10 | C9 | N3 | H10 | 180.0° | 180.0° |
| C11 | C10 | C9 | N3 | 0.0° | 0.2° |
| C10 | C11 | C12 | C8 | 178.3° | 179.6° |
| C10 | C11 | C12 | C5 | 177.5° | 179.9° |
| C10 | C11 | C8 | N3 | 0.1° | 0.1° |
| C10 | C11 | C8 | C7 | 179.0° | 179.9° |
| C11 | C10 | C9 | H11 | 180.0° | 180.0° |
| C10 | C11 | C12 | H13 | 2.5° | 0.1° |
| C9 | N3 | C8 | C11 | 0.0° | 0.0° |
| C9 | N3 | C8 | H10 | 180.0° | 179.9° |
| C9 | N3 | C8 | C7 | 178.9° | 179.9° |
| N3 | C9 | C10 | H12 | 180.0° | 180.0° |
| C11 | C12 | C5 | H13 | 180.0° | 180.0° |
| C12 | C11 | C8 | N3 | 178.8° | 179.8° |
| C12 | C11 | C8 | C7 | 0.3° | 0.3° |
| C11 | C12 | C5 | C4 | 173.3° | 179.8° |
| C11 | C12 | C5 | C6 | 1.6° | 0.5° |
| C12 | C11 | C10 | H12 | 1.5° | 0.4° |
| C8 | C11 | C12 | C5 | 0.8° | 0.5° |
| C11 | C8 | N3 | C7 | 179.0° | 179.9° |
| C11 | C8 | C7 | C6 | 0.6° | 0.1° |
| C11 | C8 | C7 | H9 | 179.4° | 180.0° |
| C8 | C11 | C10 | H12 | 180.0° | 180.0° |
| C8 | C11 | C12 | H13 | 179.2° | 179.5° |
| C11 | C8 | N3 | H10 | 180.0° | 179.9° |
| C12 | C5 | C4 | C6 | 174.8° | 179.7° |
| C12 | C5 | C4 | N2 | 68.2° | 90.3° |
| C12 | C5 | C6 | C7 | 1.2° | 0.3° |
| C12 | C5 | C4 | H7 | 51.8° | 29.7° |
| C12 | C5 | C4 | H6 | 171.8° | 149.7° |
| C12 | C5 | C6 | H8 | 178.8° | 179.7° |
| N3 | C8 | C7 | C6 | 178.2° | 180.0° |
| N3 | C8 | C7 | H9 | 1.8° | 0.1° |
| C8 | N3 | C9 | H11 | 180.0° | 179.9° |
| C8 | C7 | C6 | C5 | 0.2° | 0.1° |
| C8 | C7 | C6 | H9 | 180.0° | 179.9° |
| C8 | C7 | C6 | H8 | 179.8° | 180.0° |
| C7 | C8 | N3 | H10 | 1.1° | 0.1° |
| C5 | C4 | N2 | H7 | 120.0° | 120.0° |
| C5 | C4 | N2 | H6 | 120.0° | 119.9° |
| C5 | C4 | N2 | C3 | 67.3° | 180.0° |
| C4 | C5 | C6 | C7 | 173.6° | 180.0° |
| C5 | C4 | H7 | H6 | 120.0° | 120.0° |
| C4 | C5 | C6 | H8 | 6.4° | 0.1° |
| C5 | C4 | N2 | H5 | 54.5° | 0.0° |
| C4 | C5 | C12 | H13 | 6.7° | 0.2° |
| C6 | C5 | C4 | N2 | 106.6° | 90.0° |
| C5 | C6 | C7 | H8 | 180.0° | 179.9° |
| C6 | C5 | C4 | H7 | 133.4° | 150.0° |
| C6 | C5 | C4 | H6 | 13.4° | 29.9° |
| C5 | C6 | C7 | H9 | 179.9° | 180.0° |
| C6 | C5 | C12 | H13 | 178.4° | 179.5° |
| C4 | N2 | C3 | H5 | 121.7° | 180.0° |
| C4 | N2 | C3 | S | 176.9° | 180.0° |
| C4 | N2 | C3 | N1 | 3.4° | 0.0° |
| N2 | C4 | H7 | H6 | 119.9° | 120.0° |
| N2 | C3 | S | N1 | 179.7° | 180.0° |
| N2 | C3 | S | C2 | 179.4° | 180.0° |
| N2 | C3 | N1 | N | 179.8° | 180.0° |
| C3 | N2 | C4 | H7 | 172.7° | 60.0° |
| C3 | N2 | C4 | H6 | 52.8° | 60.0° |
| S | C3 | N1 | N | 0.5° | 0.0° |
| C3 | S | C2 | N | 1.0° | 0.0° |
| C3 | S | C2 | C1 | 176.2° | 180.0° |
| S | C3 | N2 | H5 | 55.2° | 0.0° |
| N1 | C3 | S | C2 | 0.8° | 0.0° |
| C3 | N1 | N | C2 | 0.3° | 0.0° |
| N1 | C3 | N2 | H5 | 125.1° | 179.9° |
| S | C2 | N | N1 | 1.0° | 0.0° |
| S | C2 | N | C1 | 177.1° | 180.0° |
| S | C2 | C1 | C | 96.8° | 90.0° |
| S | C2 | C1 | H4 | 23.9° | 150.0° |
| S | C2 | C1 | H3 | 142.6° | 30.0° |
| N1 | N | C2 | C1 | 176.1° | 180.0° |
| N | C2 | C1 | C | 80.1° | 90.0° |
| N | C2 | C1 | H4 | 159.3° | 30.0° |
| N | C2 | C1 | H3 | 40.6° | 150.0° |
| C2 | C1 | C | H4 | 120.6° | 120.0° |
| C2 | C1 | C | H3 | 120.6° | 120.0° |
| C2 | C1 | C | H2 | 180.0° | 60.0° |
| C2 | C1 | C | H1 | 60.0° | 60.0° |
| C2 | C1 | C | H | 60.0° | 180.0° |
| C2 | C1 | H4 | H3 | 118.1° | 120.0° |
| C1 | C | H2 | H1 | 120.0° | 120.0° |
| C1 | C | H2 | H | 120.0° | 120.0° |
| C1 | C | H1 | H | 120.0° | 120.1° |
| C | C1 | H4 | H3 | 118.1° | 120.0° |
| H7 | C4 | N2 | H5 | 65.5° | 120.0° |
| H6 | C4 | N2 | H5 | 174.5° | 119.9° |
| H8 | C6 | C7 | H9 | 0.2° | 0.1° |
| H11 | C9 | C10 | H12 | 0.0° | 0.2° |
| H11 | C9 | N3 | H10 | 0.0° | 0.2° |
| H2 | C | H1 | H | 120.0° | 120.0° |
| H2 | C | C1 | H4 | 59.4° | 60.1° |
| H2 | C | C1 | H3 | 59.4° | 180.0° |
| H1 | C | C1 | H4 | 179.4° | 180.0° |
| H1 | C | C1 | H3 | 60.6° | 60.0° |
| H | C | C1 | H4 | 60.6° | 60.0° |
| H | C | C1 | H3 | 179.3° | 60.0° |
