A0C
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| O1 | C9 | doub | 1.21Å | 1.25Å | |
| C9 | N3 | sing | 1.35Å | 1.33Å | |
| C9 | C8 | sing | 1.48Å | 1.49Å | |
| C8 | C7 | sing | 1.42Å | 1.40Å | Aromatic |
| C8 | N2 | doub | 1.31Å | 1.33Å | Aromatic |
| C7 | C6 | doub | 1.35Å | 1.34Å | Aromatic |
| N2 | O | sing | 1.21Å | 1.42Å | Aromatic |
| O | C6 | sing | 1.34Å | 1.35Å | Aromatic |
| C6 | C5 | sing | 1.51Å | 1.48Å | |
| C5 | S | sing | 1.81Å | 1.81Å | |
| S | C4 | sing | 1.76Å | 1.75Å | |
| C4 | N | sing | 1.33Å | 1.34Å | Aromatic |
| C4 | N1 | doub | 1.33Å | 1.34Å | Aromatic |
| N | C3 | doub | 1.32Å | 1.34Å | Aromatic |
| C3 | C10 | sing | 1.51Å | 1.49Å | |
| C3 | C2 | sing | 1.39Å | 1.39Å | Aromatic |
| C2 | C1 | doub | 1.39Å | 1.38Å | Aromatic |
| N1 | C1 | sing | 1.32Å | 1.35Å | Aromatic |
| C1 | C | sing | 1.51Å | 1.50Å | |
| N3 | H31N | sing | 0.97Å | 1.00Å | |
| N3 | H32N | sing | 0.97Å | 1.00Å | |
| C7 | H7 | sing | 1.08Å | 1.08Å | |
| C5 | H51C | sing | 1.09Å | 1.10Å | |
| C5 | H52C | sing | 1.09Å | 1.10Å | |
| C10 | H101 | sing | 1.09Å | 1.10Å | |
| C10 | H102 | sing | 1.09Å | 1.10Å | |
| C10 | H103 | sing | 1.09Å | 1.10Å | |
| C2 | H2 | sing | 1.08Å | 1.08Å | |
| C | HC1 | sing | 1.09Å | 1.10Å | |
| C | HC2 | sing | 1.09Å | 1.10Å | |
| C | HC3 | sing | 1.09Å | 1.10Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| O1 | C9 | N3 | 123.4° | 120.0° |
| O1 | C9 | C8 | 120.2° | 120.0° |
| N3 | C9 | C8 | 116.4° | 120.0° |
| C9 | N3 | H31N | 120.0° | 119.9° |
| C9 | N3 | H32N | 120.0° | 120.0° |
| C9 | C8 | C7 | 123.8° | 127.0° |
| C9 | C8 | N2 | 124.3° | 126.9° |
| C7 | C8 | N2 | 111.8° | 106.1° |
| C8 | C7 | C6 | 105.3° | 103.9° |
| C8 | C7 | H7 | 127.4° | 128.0° |
| C8 | N2 | O | 104.5° | 111.4° |
| C7 | C6 | O | 110.1° | 106.7° |
| C7 | C6 | C5 | 129.8° | 126.6° |
| C6 | C7 | H7 | 127.4° | 128.0° |
| N2 | O | C6 | 108.3° | 111.9° |
| O | C6 | C5 | 120.1° | 126.7° |
| C6 | C5 | S | 115.1° | 109.5° |
| C6 | C5 | H51C | 108.0° | 109.5° |
| C6 | C5 | H52C | 108.0° | 109.5° |
| C5 | S | C4 | 101.7° | 100.0° |
| S | C5 | H51C | 108.0° | 109.4° |
| S | C5 | H52C | 108.0° | 109.5° |
| S | C4 | N | 117.6° | 119.2° |
| S | C4 | N1 | 115.3° | 119.2° |
| N | C4 | N1 | 126.9° | 121.5° |
| C4 | N | C3 | 116.2° | 120.7° |
| C4 | N1 | C1 | 116.0° | 120.7° |
| N | C3 | C10 | 116.7° | 120.3° |
| N | C3 | C2 | 121.0° | 119.3° |
| C10 | C3 | C2 | 122.3° | 120.4° |
| C3 | C10 | H101 | 109.5° | 109.5° |
| C3 | C10 | H102 | 109.4° | 109.5° |
| C3 | C10 | H103 | 109.5° | 109.5° |
| C3 | C2 | C1 | 118.7° | 118.6° |
| C3 | C2 | H2 | 120.6° | 120.8° |
| C2 | C1 | N1 | 120.9° | 119.2° |
| C2 | C1 | C | 122.3° | 120.4° |
| C1 | C2 | H2 | 120.6° | 120.7° |
| N1 | C1 | C | 116.7° | 120.4° |
| C1 | C | HC1 | 109.5° | 109.4° |
| C1 | C | HC2 | 109.5° | 109.5° |
| C1 | C | HC3 | 109.5° | 109.5° |
| H31N | N3 | H32N | 120.0° | 120.1° |
| H51C | C5 | H52C | 109.5° | 109.5° |
| H101 | C10 | H102 | 109.5° | 109.4° |
| H101 | C10 | H103 | 109.5° | 109.5° |
| H102 | C10 | H103 | 109.5° | 109.4° |
| HC1 | C | HC2 | 109.5° | 109.5° |
| HC1 | C | HC3 | 109.4° | 109.4° |
| HC2 | C | HC3 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| O1 | C9 | N3 | C8 | 177.8° | 179.8° |
| O1 | C9 | C8 | C7 | 21.4° | 0.0° |
| O1 | C9 | C8 | N2 | 154.8° | 179.7° |
| O1 | C9 | N3 | H31N | 0.0° | 0.0° |
| O1 | C9 | N3 | H32N | 180.0° | 180.0° |
| N3 | C9 | C8 | C7 | 160.6° | 179.7° |
| N3 | C9 | C8 | N2 | 23.1° | 0.5° |
| C9 | N3 | H31N | H32N | 180.0° | 179.9° |
| C9 | C8 | C7 | N2 | 176.6° | 179.8° |
| C9 | C8 | C7 | C6 | 177.3° | 180.0° |
| C9 | C8 | N2 | O | 176.5° | 180.0° |
| C8 | C9 | N3 | H31N | 177.8° | 179.7° |
| C8 | C9 | N3 | H32N | 2.1° | 0.2° |
| C9 | C8 | C7 | H7 | 2.7° | 0.0° |
| C8 | C7 | C6 | H7 | 180.0° | 180.0° |
| C7 | C8 | N2 | O | 0.1° | 0.1° |
| C8 | C7 | C6 | O | 1.2° | 0.1° |
| C8 | C7 | C6 | C5 | 179.3° | 180.0° |
| N2 | C8 | C7 | C6 | 0.7° | 0.2° |
| C8 | N2 | O | C6 | 0.8° | 0.1° |
| N2 | C8 | C7 | H7 | 179.3° | 179.8° |
| C7 | C6 | O | N2 | 1.3° | 0.0° |
| C7 | C6 | O | C5 | 179.5° | 179.9° |
| C7 | C6 | C5 | S | 161.3° | 90.1° |
| C7 | C6 | C5 | H51C | 77.8° | 150.0° |
| C7 | C6 | C5 | H52C | 40.5° | 30.0° |
| N2 | O | C6 | C5 | 179.1° | 179.9° |
| O | C6 | C5 | S | 19.2° | 89.8° |
| O | C6 | C7 | H7 | 178.7° | 179.9° |
| O | C6 | C5 | H51C | 101.6° | 30.1° |
| O | C6 | C5 | H52C | 140.1° | 150.2° |
| C6 | C5 | S | H51C | 120.8° | 120.0° |
| C6 | C5 | S | H52C | 120.8° | 120.1° |
| C6 | C5 | S | C4 | 80.2° | 180.0° |
| C5 | C6 | C7 | H7 | 0.7° | 0.0° |
| C6 | C5 | H51C | H52C | 117.4° | 120.1° |
| C5 | S | C4 | N | 2.3° | 180.0° |
| C5 | S | C4 | N1 | 178.7° | 0.3° |
| S | C5 | H51C | H52C | 117.4° | 120.0° |
| S | C4 | N | N1 | 175.9° | 179.7° |
| S | C4 | N | C3 | 178.7° | 180.0° |
| S | C4 | N1 | C1 | 177.1° | 179.7° |
| C4 | S | C5 | H51C | 158.9° | 60.0° |
| C4 | S | C5 | H52C | 40.6° | 60.0° |
| C4 | N | C3 | C10 | 178.9° | 180.0° |
| C4 | N | C3 | C2 | 1.5° | 0.0° |
| N | C4 | N1 | C1 | 6.9° | 0.6° |
| N1 | C4 | N | C3 | 2.8° | 0.3° |
| C4 | N1 | C1 | C2 | 6.8° | 0.6° |
| C4 | N1 | C1 | C | 177.8° | 179.7° |
| N | C3 | C10 | C2 | 177.3° | 180.0° |
| N | C3 | C2 | C1 | 1.3° | 0.0° |
| N | C3 | C10 | H101 | 0.0° | 90.0° |
| N | C3 | C10 | H102 | 120.0° | 150.0° |
| N | C3 | C10 | H103 | 120.0° | 30.0° |
| N | C3 | C2 | H2 | 178.8° | 180.0° |
| C10 | C3 | C2 | C1 | 178.5° | 180.0° |
| C3 | C10 | H101 | H102 | 120.0° | 120.0° |
| C3 | C10 | H101 | H103 | 120.0° | 120.1° |
| C3 | C10 | H102 | H103 | 120.0° | 120.0° |
| C10 | C3 | C2 | H2 | 1.6° | 0.0° |
| C3 | C2 | C1 | H2 | 180.0° | 180.0° |
| C3 | C2 | C1 | N1 | 3.1° | 0.3° |
| C3 | C2 | C1 | C | 178.3° | 180.0° |
| C2 | C3 | C10 | H101 | 177.3° | 90.0° |
| C2 | C3 | C10 | H102 | 62.7° | 30.0° |
| C2 | C3 | C10 | H103 | 57.3° | 150.0° |
| C2 | C1 | N1 | C | 175.4° | 179.8° |
| C2 | C1 | C | HC1 | 175.3° | 90.0° |
| C2 | C1 | C | HC2 | 64.6° | 150.0° |
| C2 | C1 | C | HC3 | 55.4° | 30.0° |
| N1 | C1 | C2 | H2 | 176.8° | 179.7° |
| N1 | C1 | C | HC1 | 0.0° | 89.8° |
| N1 | C1 | C | HC2 | 120.0° | 30.3° |
| N1 | C1 | C | HC3 | 120.0° | 150.3° |
| C | C1 | C2 | H2 | 1.7° | 0.0° |
| C1 | C | HC1 | HC2 | 120.0° | 120.0° |
| C1 | C | HC1 | HC3 | 120.0° | 119.9° |
| C1 | C | HC2 | HC3 | 120.0° | 120.0° |
| H101 | C10 | H102 | H103 | 120.0° | 120.0° |
| HC1 | C | HC2 | HC3 | 120.0° | 120.0° |
