O01
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C6 | C4 | sing | 1.51Å | 1.50Å | |
| N3 | C4 | doub | 1.29Å | 1.31Å | Aromatic |
| N3 | C2 | sing | 1.32Å | 1.38Å | Aromatic |
| C4 | S5 | sing | 1.71Å | 1.73Å | Aromatic |
| C2 | C7 | sing | 1.51Å | 1.49Å | |
| C2 | C1 | doub | 1.35Å | 1.37Å | Aromatic |
| S5 | C1 | sing | 1.76Å | 1.73Å | Aromatic |
| C1 | C8 | sing | 1.48Å | 1.44Å | |
| C8 | C12 | sing | 1.41Å | 1.38Å | Aromatic |
| C8 | N9 | doub | 1.32Å | 1.35Å | Aromatic |
| C12 | C11 | doub | 1.35Å | 1.40Å | Aromatic |
| N9 | N10 | sing | 1.40Å | 1.36Å | Aromatic |
| C11 | N10 | sing | 1.35Å | 1.35Å | Aromatic |
| C11 | C13 | sing | 1.51Å | 1.50Å | |
| C13 | N14 | sing | 1.47Å | 1.49Å | |
| C6 | H1 | sing | 1.09Å | 1.10Å | |
| C6 | H2 | sing | 1.09Å | 1.10Å | |
| C6 | H3 | sing | 1.09Å | 1.10Å | |
| C7 | H4 | sing | 1.09Å | 1.10Å | |
| C7 | H5 | sing | 1.09Å | 1.10Å | |
| C7 | H6 | sing | 1.09Å | 1.10Å | |
| C13 | H7 | sing | 1.09Å | 1.10Å | |
| C13 | H8 | sing | 1.09Å | 1.10Å | |
| C12 | H9 | sing | 1.08Å | 1.08Å | |
| N10 | H10 | sing | 0.97Å | 1.00Å | |
| N14 | H11 | sing | 1.01Å | 1.00Å | |
| N14 | H12 | sing | 1.01Å | 1.00Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C6 | C4 | N3 | 124.5° | 124.8° |
| C6 | C4 | S5 | 120.9° | 124.8° |
| C4 | C6 | H1 | 109.5° | 109.5° |
| C4 | C6 | H2 | 109.4° | 109.4° |
| C4 | C6 | H3 | 109.5° | 109.5° |
| C4 | N3 | C2 | 111.4° | 117.2° |
| N3 | C4 | S5 | 114.5° | 110.4° |
| N3 | C2 | C7 | 118.5° | 122.8° |
| N3 | C2 | C1 | 114.8° | 114.3° |
| C4 | S5 | C1 | 89.5° | 90.4° |
| C7 | C2 | C1 | 126.7° | 122.9° |
| C2 | C7 | H4 | 109.5° | 109.5° |
| C2 | C7 | H5 | 109.5° | 109.5° |
| C2 | C7 | H6 | 109.4° | 109.5° |
| C2 | C1 | S5 | 109.8° | 107.8° |
| C2 | C1 | C8 | 131.5° | 126.1° |
| S5 | C1 | C8 | 118.7° | 126.1° |
| C1 | C8 | C12 | 128.8° | 126.1° |
| C1 | C8 | N9 | 124.3° | 126.0° |
| C12 | C8 | N9 | 106.9° | 107.9° |
| C8 | C12 | C11 | 105.2° | 107.9° |
| C8 | C12 | H9 | 127.4° | 126.1° |
| C8 | N9 | N10 | 112.2° | 108.1° |
| C12 | C11 | N10 | 111.2° | 108.0° |
| C12 | C11 | C13 | 128.1° | 126.0° |
| C11 | C12 | H9 | 127.4° | 126.0° |
| N9 | N10 | C11 | 104.5° | 108.2° |
| N9 | N10 | H10 | 127.8° | 125.9° |
| N10 | C11 | C13 | 120.7° | 126.0° |
| C11 | N10 | H10 | 127.7° | 126.0° |
| C11 | C13 | N14 | 109.6° | 109.5° |
| C11 | C13 | H7 | 109.4° | 109.5° |
| C11 | C13 | H8 | 109.4° | 109.5° |
| N14 | C13 | H7 | 109.4° | 109.4° |
| N14 | C13 | H8 | 109.4° | 109.5° |
| C13 | N14 | H11 | 109.5° | 111.0° |
| C13 | N14 | H12 | 109.5° | 111.0° |
| H1 | C6 | H2 | 109.5° | 109.5° |
| H1 | C6 | H3 | 109.5° | 109.5° |
| H2 | C6 | H3 | 109.4° | 109.5° |
| H4 | C7 | H5 | 109.4° | 109.5° |
| H4 | C7 | H6 | 109.5° | 109.5° |
| H5 | C7 | H6 | 109.5° | 109.4° |
| H7 | C13 | H8 | 109.4° | 109.4° |
| H11 | N14 | H12 | 109.5° | 111.0° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C6 | C4 | N3 | S5 | 178.4° | 180.0° |
| C6 | C4 | N3 | C2 | 179.5° | 180.0° |
| C6 | C4 | S5 | C1 | 179.8° | 180.0° |
| C4 | C6 | H1 | H2 | 120.0° | 120.0° |
| C4 | C6 | H1 | H3 | 120.0° | 120.0° |
| C4 | C6 | H2 | H3 | 120.0° | 120.0° |
| C4 | N3 | C2 | C7 | 179.8° | 180.0° |
| C4 | N3 | C2 | C1 | 0.2° | 0.0° |
| N3 | C4 | S5 | C1 | 1.3° | 0.0° |
| N3 | C4 | C6 | H1 | 0.0° | 90.0° |
| N3 | C4 | C6 | H2 | 120.0° | 150.0° |
| N3 | C4 | C6 | H3 | 120.0° | 30.0° |
| C2 | N3 | C4 | S5 | 1.1° | 0.0° |
| N3 | C2 | C7 | C1 | 180.0° | 180.0° |
| N3 | C2 | C1 | S5 | 0.7° | 0.0° |
| N3 | C2 | C1 | C8 | 179.8° | 180.0° |
| N3 | C2 | C7 | H4 | 0.0° | 89.9° |
| N3 | C2 | C7 | H5 | 120.0° | 150.0° |
| N3 | C2 | C7 | H6 | 120.0° | 30.1° |
| C4 | S5 | C1 | C2 | 1.1° | 0.0° |
| C4 | S5 | C1 | C8 | 179.7° | 180.0° |
| S5 | C4 | C6 | H1 | 178.3° | 90.0° |
| S5 | C4 | C6 | H2 | 58.3° | 29.9° |
| S5 | C4 | C6 | H3 | 61.7° | 150.0° |
| C7 | C2 | C1 | S5 | 179.3° | 180.0° |
| C7 | C2 | C1 | C8 | 0.2° | 0.0° |
| C2 | C7 | H4 | H5 | 120.0° | 120.0° |
| C2 | C7 | H4 | H6 | 120.0° | 120.0° |
| C2 | C7 | H5 | H6 | 120.0° | 120.0° |
| C2 | C1 | S5 | C8 | 179.2° | 180.0° |
| C2 | C1 | C8 | C12 | 155.4° | 180.0° |
| C2 | C1 | C8 | N9 | 26.2° | 0.3° |
| C1 | C2 | C7 | H4 | 179.9° | 90.0° |
| C1 | C2 | C7 | H5 | 59.9° | 30.0° |
| C1 | C2 | C7 | H6 | 60.1° | 150.0° |
| S5 | C1 | C8 | C12 | 23.6° | 0.0° |
| S5 | C1 | C8 | N9 | 154.8° | 179.7° |
| C1 | C8 | C12 | N9 | 178.6° | 179.7° |
| C1 | C8 | C12 | C11 | 179.0° | 179.7° |
| C1 | C8 | N9 | N10 | 179.4° | 179.7° |
| C1 | C8 | C12 | H9 | 1.0° | 0.3° |
| C8 | C12 | C11 | H9 | 180.0° | 180.0° |
| C12 | C8 | N9 | N10 | 0.7° | 0.0° |
| C8 | C12 | C11 | N10 | 0.0° | 0.0° |
| C8 | C12 | C11 | C13 | 179.2° | 180.0° |
| N9 | C8 | C12 | C11 | 0.4° | 0.0° |
| C8 | N9 | N10 | C11 | 0.6° | 0.0° |
| N9 | C8 | C12 | H9 | 179.6° | 180.0° |
| C8 | N9 | N10 | H10 | 179.4° | 180.0° |
| C12 | C11 | N10 | N9 | 0.4° | 0.0° |
| C12 | C11 | N10 | C13 | 179.3° | 180.0° |
| C12 | C11 | C13 | N14 | 91.5° | 95.0° |
| C12 | C11 | C13 | H7 | 28.5° | 24.9° |
| C12 | C11 | C13 | H8 | 148.4° | 144.9° |
| C12 | C11 | N10 | H10 | 179.7° | 180.0° |
| N9 | N10 | C11 | H10 | 180.0° | 180.0° |
| N9 | N10 | C11 | C13 | 179.7° | 180.0° |
| N10 | C11 | C13 | N14 | 89.3° | 85.0° |
| N10 | C11 | C13 | H7 | 150.6° | 155.0° |
| N10 | C11 | C13 | H8 | 30.7° | 35.0° |
| N10 | C11 | C12 | H9 | 180.0° | 180.0° |
| C11 | C13 | N14 | H7 | 120.0° | 120.0° |
| C11 | C13 | N14 | H8 | 120.0° | 120.1° |
| C11 | C13 | H7 | H8 | 119.9° | 120.0° |
| C13 | C11 | C12 | H9 | 0.8° | 0.0° |
| C13 | C11 | N10 | H10 | 0.4° | 0.0° |
| C11 | C13 | N14 | H11 | 180.0° | 180.0° |
| C11 | C13 | N14 | H12 | 60.0° | 56.1° |
| N14 | C13 | H7 | H8 | 119.9° | 120.0° |
| C13 | N14 | H11 | H12 | 120.0° | 123.9° |
| H1 | C6 | H2 | H3 | 120.0° | 120.0° |
| H4 | C7 | H5 | H6 | 120.0° | 120.0° |
| H7 | C13 | N14 | H11 | 60.0° | 60.0° |
| H7 | C13 | N14 | H12 | 180.0° | 176.1° |
| H8 | C13 | N14 | H11 | 60.0° | 59.9° |
| H8 | C13 | N14 | H12 | 60.0° | 64.0° |
