A1BZQ
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C | C1 | sing | 1.53Å | 1.51Å | |
| C2 | C1 | sing | 1.53Å | 1.52Å | |
| C1 | C3 | sing | 1.51Å | 1.52Å | |
| C3 | O | doub | 1.21Å | 1.23Å | |
| N | C3 | sing | 1.35Å | 1.34Å | |
| C4 | N | sing | 1.46Å | 1.45Å | |
| C5 | C4 | sing | 1.53Å | 1.52Å | |
| C6 | C4 | sing | 1.51Å | 1.50Å | |
| C6 | S | sing | 1.76Å | 1.74Å | Aromatic |
| S | C7 | sing | 1.71Å | 1.73Å | Aromatic |
| C8 | C7 | sing | 1.51Å | 1.49Å | |
| C7 | N1 | doub | 1.29Å | 1.30Å | Aromatic |
| N1 | C9 | sing | 1.32Å | 1.37Å | Aromatic |
| C9 | C6 | doub | 1.34Å | 1.36Å | Aromatic |
| C10 | C9 | sing | 1.51Å | 1.49Å | |
| C4 | H8 | sing | 1.09Å | 1.10Å | |
| C5 | H11 | sing | 1.09Å | 1.10Å | |
| C5 | H10 | sing | 1.09Å | 1.10Å | |
| C5 | H9 | sing | 1.09Å | 1.10Å | |
| C8 | H13 | sing | 1.09Å | 1.10Å | |
| C8 | H12 | sing | 1.09Å | 1.10Å | |
| C8 | H14 | sing | 1.09Å | 1.10Å | |
| C10 | H16 | sing | 1.09Å | 1.10Å | |
| C10 | H15 | sing | 1.09Å | 1.10Å | |
| C10 | H17 | sing | 1.09Å | 1.10Å | |
| N | H7 | sing | 0.97Å | 1.00Å | |
| C | H1 | sing | 1.09Å | 1.10Å | |
| C | H | sing | 1.09Å | 1.10Å | |
| C | H2 | sing | 1.09Å | 1.10Å | |
| C1 | H3 | sing | 1.09Å | 1.10Å | |
| C2 | H6 | sing | 1.09Å | 1.10Å | |
| C2 | H4 | sing | 1.09Å | 1.10Å | |
| C2 | H5 | sing | 1.09Å | 1.10Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C | C1 | C2 | 112.3° | 109.5° |
| C | C1 | C3 | 110.0° | 109.5° |
| C1 | C | H1 | 109.5° | 109.4° |
| C1 | C | H | 109.5° | 109.5° |
| C1 | C | H2 | 109.5° | 109.4° |
| C | C1 | H3 | 108.2° | 109.5° |
| C2 | C1 | C3 | 109.8° | 109.5° |
| C2 | C1 | H3 | 108.2° | 109.4° |
| C1 | C2 | H6 | 109.5° | 109.5° |
| C1 | C2 | H4 | 109.5° | 109.5° |
| C1 | C2 | H5 | 109.5° | 109.4° |
| C1 | C3 | O | 121.5° | 119.9° |
| C1 | C3 | N | 115.8° | 120.1° |
| C3 | C1 | H3 | 108.1° | 109.4° |
| O | C3 | N | 122.7° | 120.0° |
| C3 | N | C4 | 122.0° | 120.1° |
| C3 | N | H7 | 119.0° | 119.9° |
| N | C4 | C5 | 110.1° | 109.5° |
| N | C4 | C6 | 108.6° | 109.5° |
| N | C4 | H8 | 109.3° | 109.5° |
| C4 | N | H7 | 119.0° | 120.0° |
| C5 | C4 | C6 | 111.8° | 109.5° |
| C5 | C4 | H8 | 108.4° | 109.4° |
| C4 | C5 | H11 | 109.5° | 109.5° |
| C4 | C5 | H10 | 109.5° | 109.5° |
| C4 | C5 | H9 | 109.5° | 109.5° |
| C4 | C6 | S | 120.1° | 126.0° |
| C4 | C6 | C9 | 130.3° | 126.0° |
| C6 | C4 | H8 | 108.7° | 109.5° |
| C6 | S | C7 | 89.1° | 90.3° |
| S | C6 | C9 | 109.5° | 107.9° |
| S | C7 | C8 | 121.8° | 124.9° |
| S | C7 | N1 | 114.6° | 110.2° |
| C8 | C7 | N1 | 123.6° | 124.9° |
| C7 | C8 | H13 | 109.5° | 109.5° |
| C7 | C8 | H12 | 109.5° | 109.5° |
| C7 | C8 | H14 | 109.5° | 109.5° |
| C7 | N1 | C9 | 111.4° | 117.1° |
| N1 | C9 | C6 | 115.4° | 114.5° |
| N1 | C9 | C10 | 118.2° | 122.8° |
| C6 | C9 | C10 | 126.4° | 122.7° |
| C9 | C10 | H16 | 109.5° | 109.5° |
| C9 | C10 | H15 | 109.4° | 109.5° |
| C9 | C10 | H17 | 109.5° | 109.5° |
| H11 | C5 | H10 | 109.5° | 109.4° |
| H11 | C5 | H9 | 109.5° | 109.5° |
| H10 | C5 | H9 | 109.4° | 109.4° |
| H13 | C8 | H12 | 109.5° | 109.4° |
| H13 | C8 | H14 | 109.5° | 109.5° |
| H12 | C8 | H14 | 109.5° | 109.5° |
| H16 | C10 | H15 | 109.5° | 109.5° |
| H16 | C10 | H17 | 109.5° | 109.4° |
| H15 | C10 | H17 | 109.4° | 109.5° |
| H1 | C | H | 109.5° | 109.5° |
| H1 | C | H2 | 109.5° | 109.5° |
| H | C | H2 | 109.4° | 109.5° |
| H6 | C2 | H4 | 109.5° | 109.5° |
| H6 | C2 | H5 | 109.4° | 109.4° |
| H4 | C2 | H5 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C | C1 | C2 | C3 | 122.8° | 120.1° |
| C | C1 | C2 | H3 | 119.4° | 120.0° |
| C | C1 | C3 | H3 | 118.0° | 120.0° |
| C | C1 | C3 | O | 54.0° | 0.0° |
| C | C1 | C3 | N | 126.2° | 180.0° |
| C1 | C | H1 | H | 120.0° | 120.0° |
| C1 | C | H1 | H2 | 120.0° | 119.9° |
| C1 | C | H | H2 | 120.0° | 120.0° |
| C | C1 | C2 | H6 | 180.0° | 180.0° |
| C | C1 | C2 | H4 | 60.0° | 59.9° |
| C | C1 | C2 | H5 | 60.0° | 60.1° |
| C2 | C1 | C3 | H3 | 117.8° | 119.9° |
| C2 | C1 | C3 | O | 70.2° | 120.0° |
| C2 | C1 | C3 | N | 109.6° | 59.9° |
| C2 | C1 | C | H1 | 180.0° | 60.1° |
| C2 | C1 | C | H | 60.0° | 59.9° |
| C2 | C1 | C | H2 | 60.0° | 180.0° |
| C1 | C2 | H6 | H4 | 120.0° | 120.1° |
| C1 | C2 | H6 | H5 | 120.0° | 119.9° |
| C1 | C2 | H4 | H5 | 120.0° | 119.9° |
| C1 | C3 | O | N | 179.8° | 179.9° |
| C1 | C3 | N | C4 | 179.0° | 180.0° |
| C1 | C3 | N | H7 | 1.0° | 0.1° |
| C3 | C1 | C | H1 | 57.3° | 60.0° |
| C3 | C1 | C | H | 177.3° | 180.0° |
| C3 | C1 | C | H2 | 62.7° | 59.9° |
| C3 | C1 | C2 | H6 | 57.2° | 59.9° |
| C3 | C1 | C2 | H4 | 62.8° | 180.0° |
| C3 | C1 | C2 | H5 | 177.2° | 60.1° |
| O | C3 | N | C4 | 0.8° | 0.1° |
| O | C3 | N | H7 | 179.2° | 180.0° |
| O | C3 | C1 | H3 | 172.0° | 120.1° |
| C3 | N | C4 | H7 | 180.0° | 179.9° |
| C3 | N | C4 | C5 | 144.4° | 85.0° |
| C3 | N | C4 | C6 | 93.0° | 155.0° |
| C3 | N | C4 | H8 | 25.4° | 35.0° |
| N | C3 | C1 | H3 | 8.2° | 60.0° |
| N | C4 | C5 | C6 | 120.7° | 120.0° |
| N | C4 | C5 | H8 | 119.5° | 120.0° |
| N | C4 | C6 | H8 | 118.8° | 120.0° |
| N | C4 | C6 | S | 10.0° | 45.1° |
| N | C4 | C6 | C9 | 168.6° | 135.0° |
| N | C4 | C5 | H11 | 180.0° | 180.0° |
| N | C4 | C5 | H10 | 60.0° | 60.0° |
| N | C4 | C5 | H9 | 60.0° | 60.0° |
| C5 | C4 | C6 | H8 | 119.6° | 120.0° |
| C5 | C4 | C6 | S | 111.7° | 75.0° |
| C5 | C4 | C6 | C9 | 69.7° | 105.0° |
| C4 | C5 | H11 | H10 | 120.0° | 120.0° |
| C4 | C5 | H11 | H9 | 120.0° | 120.0° |
| C4 | C5 | H10 | H9 | 120.0° | 120.0° |
| C5 | C4 | N | H7 | 35.6° | 95.0° |
| C4 | C6 | S | C9 | 178.9° | 180.0° |
| C4 | C6 | S | C7 | 178.7° | 180.0° |
| C4 | C6 | C9 | N1 | 178.4° | 180.0° |
| C4 | C6 | C9 | C10 | 2.9° | 0.0° |
| C6 | C4 | C5 | H11 | 59.3° | 60.0° |
| C6 | C4 | C5 | H10 | 179.3° | 180.0° |
| C6 | C4 | C5 | H9 | 60.8° | 60.0° |
| C6 | C4 | N | H7 | 87.0° | 25.1° |
| C6 | S | C7 | C8 | 180.0° | 180.0° |
| C6 | S | C7 | N1 | 0.0° | 0.0° |
| S | C6 | C9 | N1 | 0.4° | 0.0° |
| S | C6 | C9 | C10 | 178.4° | 180.0° |
| S | C6 | C4 | H8 | 128.8° | 165.0° |
| S | C7 | C8 | N1 | 180.0° | 180.0° |
| S | C7 | N1 | C9 | 0.2° | 0.0° |
| C7 | S | C6 | C9 | 0.2° | 0.0° |
| S | C7 | C8 | H13 | 0.0° | 90.0° |
| S | C7 | C8 | H12 | 120.0° | 30.0° |
| S | C7 | C8 | H14 | 120.0° | 149.9° |
| C8 | C7 | N1 | C9 | 179.8° | 180.0° |
| C7 | C8 | H13 | H12 | 120.0° | 120.0° |
| C7 | C8 | H13 | H14 | 120.0° | 120.0° |
| C7 | C8 | H12 | H14 | 120.0° | 120.0° |
| C7 | N1 | C9 | C6 | 0.4° | 0.0° |
| C7 | N1 | C9 | C10 | 178.5° | 180.0° |
| N1 | C7 | C8 | H13 | 180.0° | 90.0° |
| N1 | C7 | C8 | H12 | 60.0° | 150.0° |
| N1 | C7 | C8 | H14 | 60.0° | 30.1° |
| N1 | C9 | C6 | C10 | 178.7° | 180.0° |
| N1 | C9 | C10 | H16 | 0.0° | 90.0° |
| N1 | C9 | C10 | H15 | 120.0° | 150.0° |
| N1 | C9 | C10 | H17 | 120.0° | 29.9° |
| C9 | C6 | C4 | H8 | 49.9° | 15.0° |
| C6 | C9 | C10 | H16 | 178.7° | 90.0° |
| C6 | C9 | C10 | H15 | 61.3° | 30.0° |
| C6 | C9 | C10 | H17 | 58.7° | 150.1° |
| C9 | C10 | H16 | H15 | 120.0° | 120.1° |
| C9 | C10 | H16 | H17 | 120.0° | 119.9° |
| C9 | C10 | H15 | H17 | 120.0° | 120.0° |
| H8 | C4 | C5 | H11 | 60.5° | 60.0° |
| H8 | C4 | C5 | H10 | 59.5° | 60.0° |
| H8 | C4 | C5 | H9 | 179.5° | 180.0° |
| H8 | C4 | N | H7 | 154.6° | 145.0° |
| H11 | C5 | H10 | H9 | 120.0° | 120.0° |
| H13 | C8 | H12 | H14 | 120.0° | 120.0° |
| H16 | C10 | H15 | H17 | 120.0° | 120.0° |
| H1 | C | H | H2 | 120.0° | 120.0° |
| H1 | C | C1 | H3 | 60.6° | 180.0° |
| H | C | C1 | H3 | 59.4° | 60.0° |
| H2 | C | C1 | H3 | 179.3° | 60.0° |
| H3 | C1 | C2 | H6 | 60.6° | 60.0° |
| H3 | C1 | C2 | H4 | 179.4° | 60.1° |
| H3 | C1 | C2 | H5 | 59.4° | 179.9° |
| H6 | C2 | H4 | H5 | 120.0° | 120.0° |
