A1B4A
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| N | C | sing | 1.35Å | 1.33Å | |
| O | C | doub | 1.21Å | 1.23Å | |
| C | C1 | sing | 1.51Å | 1.52Å | |
| C1 | C2 | sing | 1.54Å | 1.54Å | |
| C2 | C3 | sing | 1.53Å | 1.53Å | |
| C3 | C4 | sing | 1.53Å | 1.51Å | |
| C4 | N1 | sing | 1.47Å | 1.48Å | |
| N1 | C5 | sing | 1.35Å | 1.34Å | |
| C5 | O1 | doub | 1.21Å | 1.22Å | |
| C6 | C5 | sing | 1.51Å | 1.52Å | |
| C6 | S | sing | 1.81Å | 1.83Å | |
| S | C7 | sing | 1.82Å | 1.81Å | |
| C7 | C8 | sing | 1.52Å | 1.52Å | |
| C8 | C9 | sing | 1.51Å | 1.50Å | |
| C9 | S1 | sing | 1.77Å | 1.69Å | Aromatic |
| S1 | C10 | sing | 1.75Å | 1.70Å | Aromatic |
| C10 | C11 | doub | 1.32Å | 1.30Å | Aromatic |
| C11 | C12 | sing | 1.40Å | 1.44Å | Aromatic |
| C9 | C12 | doub | 1.34Å | 1.35Å | Aromatic |
| C12 | C6 | sing | 1.53Å | 1.49Å | |
| C13 | N1 | sing | 1.47Å | 1.47Å | |
| C1 | C13 | sing | 1.53Å | 1.53Å | |
| C4 | H9 | sing | 1.09Å | 1.10Å | |
| C4 | H8 | sing | 1.09Å | 1.10Å | |
| C6 | H1 | sing | 1.09Å | 1.10Å | |
| C7 | H10 | sing | 1.09Å | 1.10Å | |
| C7 | H11 | sing | 1.09Å | 1.10Å | |
| C8 | H13 | sing | 1.09Å | 1.10Å | |
| C8 | H12 | sing | 1.09Å | 1.10Å | |
| C10 | H14 | sing | 1.08Å | 1.08Å | |
| C13 | H17 | sing | 1.09Å | 1.10Å | |
| C13 | H16 | sing | 1.09Å | 1.10Å | |
| C3 | H7 | sing | 1.09Å | 1.10Å | |
| C3 | H6 | sing | 1.09Å | 1.10Å | |
| C2 | H5 | sing | 1.09Å | 1.10Å | |
| C2 | H4 | sing | 1.09Å | 1.10Å | |
| C1 | H | sing | 1.09Å | 1.10Å | |
| N | H3 | sing | 0.97Å | 1.00Å | |
| N | H2 | sing | 0.97Å | 1.00Å | |
| C11 | H15 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| N | C | O | 122.3° | 120.0° |
| N | C | C1 | 116.5° | 120.0° |
| C | N | H3 | 120.0° | 120.0° |
| C | N | H2 | 120.0° | 120.0° |
| O | C | C1 | 121.1° | 120.0° |
| C | C1 | C2 | 111.2° | 109.5° |
| C | C1 | C13 | 108.7° | 109.8° |
| C | C1 | H | 109.1° | 109.5° |
| C1 | C2 | C3 | 110.1° | 109.7° |
| C2 | C1 | C13 | 110.0° | 109.2° |
| C1 | C2 | H5 | 109.3° | 109.1° |
| C1 | C2 | H4 | 109.3° | 109.5° |
| C2 | C1 | H | 108.8° | 109.5° |
| C2 | C3 | C4 | 110.0° | 109.3° |
| C2 | C3 | H7 | 109.3° | 109.5° |
| C2 | C3 | H6 | 109.3° | 109.5° |
| C3 | C2 | H5 | 109.3° | 109.5° |
| C3 | C2 | H4 | 109.3° | 109.5° |
| C3 | C4 | N1 | 111.3° | 108.8° |
| C3 | C4 | H9 | 109.0° | 109.5° |
| C3 | C4 | H8 | 109.0° | 109.7° |
| C4 | C3 | H7 | 109.3° | 109.5° |
| C4 | C3 | H6 | 109.3° | 109.5° |
| C4 | N1 | C5 | 125.2° | 120.6° |
| C4 | N1 | C13 | 114.3° | 118.8° |
| N1 | C4 | H9 | 109.0° | 109.6° |
| N1 | C4 | H8 | 109.0° | 109.7° |
| N1 | C5 | O1 | 121.7° | 120.1° |
| N1 | C5 | C6 | 116.6° | 120.0° |
| C5 | N1 | C13 | 120.2° | 120.6° |
| O1 | C5 | C6 | 121.6° | 120.0° |
| C5 | C6 | S | 108.7° | 109.6° |
| C5 | C6 | C12 | 107.2° | 109.6° |
| C5 | C6 | H1 | 110.2° | 109.6° |
| C6 | S | C7 | 99.4° | 101.4° |
| S | C6 | C12 | 113.3° | 109.0° |
| S | C6 | H1 | 106.7° | 109.5° |
| S | C7 | C8 | 111.5° | 108.3° |
| S | C7 | H10 | 108.9° | 109.8° |
| S | C7 | H11 | 109.0° | 109.8° |
| C7 | C8 | C9 | 109.7° | 111.8° |
| C8 | C7 | H10 | 109.0° | 109.7° |
| C8 | C7 | H11 | 108.9° | 109.7° |
| C7 | C8 | H13 | 109.4° | 109.1° |
| C7 | C8 | H12 | 109.4° | 109.1° |
| C8 | C9 | S1 | 123.3° | 122.0° |
| C8 | C9 | C12 | 125.7° | 128.5° |
| C9 | C8 | H13 | 109.4° | 109.0° |
| C9 | C8 | H12 | 109.4° | 109.0° |
| C9 | S1 | C10 | 92.0° | 91.3° |
| S1 | C9 | C12 | 111.0° | 109.5° |
| S1 | C10 | C11 | 112.9° | 109.4° |
| S1 | C10 | H14 | 123.6° | 125.2° |
| C10 | C11 | C12 | 111.8° | 116.0° |
| C11 | C10 | H14 | 123.5° | 125.4° |
| C10 | C11 | H15 | 124.1° | 122.0° |
| C11 | C12 | C9 | 112.3° | 113.8° |
| C11 | C12 | C6 | 119.8° | 120.1° |
| C12 | C11 | H15 | 124.1° | 122.0° |
| C9 | C12 | C6 | 127.8° | 126.1° |
| C12 | C6 | H1 | 110.7° | 109.6° |
| N1 | C13 | C1 | 108.3° | 108.8° |
| N1 | C13 | H17 | 109.8° | 109.6° |
| N1 | C13 | H16 | 109.8° | 109.6° |
| C1 | C13 | H17 | 109.8° | 109.6° |
| C1 | C13 | H16 | 109.8° | 109.6° |
| C13 | C1 | H | 109.0° | 109.2° |
| H9 | C4 | H8 | 109.5° | 109.6° |
| H10 | C7 | H11 | 109.5° | 109.7° |
| H13 | C8 | H12 | 109.5° | 108.9° |
| H17 | C13 | H16 | 109.4° | 109.5° |
| H7 | C3 | H6 | 109.5° | 109.6° |
| H5 | C2 | H4 | 109.5° | 109.5° |
| H3 | N | H2 | 120.0° | 120.0° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| N | C | O | C1 | 179.4° | 180.0° |
| N | C | C1 | C2 | 114.9° | 60.0° |
| N | C | C1 | C13 | 123.9° | 179.9° |
| N | C | C1 | H | 5.1° | 60.1° |
| C | N | H3 | H2 | 180.0° | 180.0° |
| O | C | C1 | C2 | 65.7° | 120.0° |
| O | C | C1 | C13 | 55.5° | 0.0° |
| O | C | C1 | H | 174.3° | 119.9° |
| O | C | N | H3 | 0.0° | 180.0° |
| O | C | N | H2 | 180.0° | 0.0° |
| C | C1 | C2 | C13 | 120.5° | 120.3° |
| C | C1 | C2 | H | 120.2° | 120.1° |
| C | C1 | C2 | C3 | 178.8° | 178.7° |
| C | C1 | C13 | N1 | 179.7° | 174.6° |
| C | C1 | C13 | H | 118.8° | 120.1° |
| C | C1 | C13 | H17 | 59.9° | 65.5° |
| C | C1 | C13 | H16 | 60.5° | 54.7° |
| C | C1 | C2 | H5 | 61.1° | 61.4° |
| C | C1 | C2 | H4 | 58.7° | 58.5° |
| C1 | C | N | H3 | 179.4° | 0.0° |
| C1 | C | N | H2 | 0.6° | 180.0° |
| C1 | C2 | C3 | H5 | 120.1° | 119.8° |
| C1 | C2 | C3 | H4 | 120.1° | 120.2° |
| C1 | C2 | C3 | C4 | 55.2° | 61.1° |
| C2 | C1 | C13 | N1 | 58.3° | 54.5° |
| C2 | C1 | C13 | H | 119.2° | 119.7° |
| C2 | C1 | C13 | H17 | 178.1° | 174.3° |
| C2 | C1 | C13 | H16 | 61.5° | 65.4° |
| C1 | C2 | C3 | H7 | 64.9° | 179.0° |
| C1 | C2 | C3 | H6 | 175.3° | 58.8° |
| C1 | C2 | H5 | H4 | 119.7° | 119.9° |
| C2 | C3 | C4 | H7 | 120.1° | 119.9° |
| C2 | C3 | C4 | H6 | 120.1° | 120.0° |
| C2 | C3 | C4 | N1 | 53.7° | 54.6° |
| C3 | C2 | C1 | C13 | 58.3° | 61.1° |
| C2 | C3 | C4 | H9 | 173.9° | 65.1° |
| C2 | C3 | C4 | H8 | 66.6° | 174.5° |
| C2 | C3 | H7 | H6 | 119.7° | 120.2° |
| C3 | C2 | H5 | H4 | 119.7° | 120.0° |
| C3 | C2 | C1 | H | 61.0° | 58.5° |
| C3 | C4 | N1 | H9 | 120.3° | 119.7° |
| C3 | C4 | N1 | H8 | 120.3° | 120.0° |
| C3 | C4 | N1 | C5 | 116.6° | 126.4° |
| C3 | C4 | N1 | C13 | 57.2° | 53.8° |
| C3 | C4 | H9 | H8 | 119.2° | 120.4° |
| C4 | C3 | H7 | H6 | 119.8° | 120.0° |
| C4 | C3 | C2 | H5 | 175.3° | 58.6° |
| C4 | C3 | C2 | H4 | 64.9° | 178.7° |
| C4 | N1 | C5 | C13 | 173.5° | 179.7° |
| C4 | N1 | C5 | O1 | 178.8° | 5.3° |
| C4 | N1 | C5 | C6 | 1.8° | 174.7° |
| C4 | N1 | C13 | C1 | 58.7° | 53.8° |
| N1 | C4 | H9 | H8 | 119.1° | 120.4° |
| C4 | N1 | C13 | H17 | 178.5° | 173.7° |
| C4 | N1 | C13 | H16 | 61.2° | 66.0° |
| N1 | C4 | C3 | H7 | 66.4° | 174.5° |
| N1 | C4 | C3 | H6 | 173.8° | 65.4° |
| N1 | C5 | O1 | C6 | 176.8° | 180.0° |
| N1 | C5 | C6 | S | 85.2° | 95.1° |
| N1 | C5 | C6 | C12 | 152.0° | 145.4° |
| C5 | N1 | C13 | C1 | 115.5° | 126.4° |
| C5 | N1 | C4 | H9 | 3.7° | 113.9° |
| C5 | N1 | C4 | H8 | 123.1° | 6.4° |
| N1 | C5 | C6 | H1 | 31.4° | 25.1° |
| C5 | N1 | C13 | H17 | 4.3° | 6.6° |
| C5 | N1 | C13 | H16 | 124.7° | 113.7° |
| O1 | C5 | C6 | S | 91.7° | 84.9° |
| O1 | C5 | C6 | C12 | 31.1° | 34.6° |
| O1 | C5 | N1 | C13 | 7.7° | 175.0° |
| O1 | C5 | C6 | H1 | 151.6° | 154.9° |
| C5 | C6 | S | C12 | 119.0° | 119.9° |
| C5 | C6 | S | H1 | 118.9° | 120.2° |
| C5 | C6 | S | C7 | 86.8° | 165.6° |
| C5 | C6 | C12 | C11 | 67.4° | 41.9° |
| C5 | C6 | C12 | C9 | 115.8° | 138.1° |
| C5 | C6 | C12 | H1 | 120.2° | 120.3° |
| C6 | C5 | N1 | C13 | 175.3° | 5.0° |
| C6 | S | C7 | C8 | 61.2° | 64.9° |
| S | C6 | C12 | C11 | 172.7° | 161.8° |
| S | C6 | C12 | C9 | 4.1° | 18.2° |
| S | C6 | C12 | H1 | 119.9° | 119.9° |
| C6 | S | C7 | H10 | 178.5° | 175.4° |
| C6 | S | C7 | H11 | 59.1° | 54.8° |
| S | C7 | C8 | H10 | 120.3° | 119.7° |
| S | C7 | C8 | H11 | 120.3° | 119.8° |
| S | C7 | C8 | C9 | 59.3° | 52.1° |
| C7 | S | C6 | C12 | 32.3° | 45.7° |
| C7 | S | C6 | H1 | 154.4° | 74.3° |
| S | C7 | H10 | H11 | 119.1° | 120.7° |
| S | C7 | C8 | H13 | 60.7° | 172.7° |
| S | C7 | C8 | H12 | 179.3° | 68.5° |
| C7 | C8 | C9 | H13 | 120.0° | 120.7° |
| C7 | C8 | C9 | H12 | 120.0° | 120.6° |
| C7 | C8 | C9 | S1 | 154.0° | 160.4° |
| C7 | C8 | C9 | C12 | 25.4° | 19.5° |
| C8 | C7 | H10 | H11 | 119.1° | 120.5° |
| C7 | C8 | H13 | H12 | 119.9° | 118.9° |
| C8 | C9 | S1 | C12 | 179.5° | 180.0° |
| C8 | C9 | S1 | C10 | 179.7° | 179.5° |
| C8 | C9 | C12 | C11 | 179.3° | 179.3° |
| C8 | C9 | C12 | C6 | 3.7° | 0.7° |
| C9 | C8 | C7 | H10 | 179.6° | 171.8° |
| C9 | C8 | C7 | H11 | 61.0° | 67.7° |
| C9 | C8 | H13 | H12 | 119.9° | 118.8° |
| C9 | S1 | C10 | C11 | 0.6° | 0.2° |
| S1 | C9 | C12 | C11 | 0.2° | 0.8° |
| S1 | C9 | C12 | C6 | 176.8° | 179.2° |
| S1 | C9 | C8 | H13 | 86.0° | 39.8° |
| S1 | C9 | C8 | H12 | 34.0° | 79.0° |
| C9 | S1 | C10 | H14 | 179.5° | 179.8° |
| S1 | C10 | C11 | H14 | 180.0° | 180.0° |
| S1 | C10 | C11 | C12 | 0.8° | 0.2° |
| C10 | S1 | C9 | C12 | 0.2° | 0.6° |
| S1 | C10 | C11 | H15 | 179.2° | 179.9° |
| C10 | C11 | C12 | H15 | 180.0° | 179.9° |
| C10 | C11 | C12 | C9 | 0.6° | 0.6° |
| C10 | C11 | C12 | C6 | 176.6° | 179.3° |
| C11 | C12 | C9 | C6 | 177.0° | 180.0° |
| C11 | C12 | C6 | H1 | 52.8° | 78.4° |
| C12 | C11 | C10 | H14 | 179.3° | 179.8° |
| C9 | C12 | C6 | H1 | 124.0° | 101.6° |
| C12 | C9 | C8 | H13 | 94.6° | 140.2° |
| C12 | C9 | C8 | H12 | 145.4° | 101.1° |
| C9 | C12 | C11 | H15 | 179.3° | 179.5° |
| C6 | C12 | C11 | H15 | 3.4° | 0.6° |
| N1 | C13 | C1 | H17 | 119.8° | 119.9° |
| N1 | C13 | C1 | H16 | 119.8° | 119.8° |
| C13 | N1 | C4 | H9 | 177.5° | 65.9° |
| C13 | N1 | C4 | H8 | 63.0° | 173.8° |
| N1 | C13 | H17 | H16 | 120.5° | 120.3° |
| N1 | C13 | C1 | H | 60.9° | 65.3° |
| C1 | C13 | H17 | H16 | 120.6° | 120.3° |
| C13 | C1 | C2 | H5 | 178.4° | 58.9° |
| C13 | C1 | C2 | H4 | 61.8° | 178.8° |
| H9 | C4 | C3 | H7 | 53.9° | 54.8° |
| H9 | C4 | C3 | H6 | 66.0° | 174.9° |
| H8 | C4 | C3 | H7 | 173.3° | 65.5° |
| H8 | C4 | C3 | H6 | 53.5° | 54.6° |
| H10 | C7 | C8 | H13 | 59.6° | 67.6° |
| H10 | C7 | C8 | H12 | 60.4° | 51.3° |
| H11 | C7 | C8 | H13 | 179.0° | 52.9° |
| H11 | C7 | C8 | H12 | 59.0° | 171.8° |
| H14 | C10 | C11 | H15 | 0.8° | 0.1° |
| H17 | C13 | C1 | H | 58.9° | 54.6° |
| H16 | C13 | C1 | H | 179.3° | 174.9° |
| H7 | C3 | C2 | H5 | 55.2° | 61.3° |
| H7 | C3 | C2 | H4 | 175.0° | 58.8° |
| H6 | C3 | C2 | H5 | 64.6° | 178.6° |
| H6 | C3 | C2 | H4 | 55.2° | 61.4° |
| H5 | C2 | C1 | H | 59.1° | 178.5° |
| H4 | C2 | C1 | H | 178.9° | 61.6° |
