A1B5Q
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 | 1.24Å | |
| C | C1 | sing | 1.51Å | 1.52Å | |
| C1 | C2 | sing | 1.53Å | 1.54Å | |
| C2 | C3 | sing | 1.53Å | 1.54Å | |
| C3 | C4 | sing | 1.53Å | 1.52Å | |
| C4 | N1 | sing | 1.47Å | 1.47Å | |
| N1 | C5 | sing | 1.35Å | 1.35Å | |
| C5 | O1 | doub | 1.21Å | 1.22Å | |
| C6 | C5 | sing | 1.51Å | 1.52Å | |
| C7 | C6 | sing | 1.51Å | 1.51Å | |
| C7 | C8 | doub | 1.38Å | 1.40Å | Aromatic |
| C8 | C9 | sing | 1.39Å | 1.39Å | Aromatic |
| C9 | C10 | doub | 1.36Å | 1.39Å | Aromatic |
| C10 | C11 | sing | 1.41Å | 1.40Å | Aromatic |
| C11 | N2 | sing | 1.35Å | 1.39Å | Aromatic |
| N2 | C12 | doub | 1.28Å | 1.29Å | Aromatic |
| C12 | S | sing | 1.71Å | 1.74Å | Aromatic |
| S | C13 | sing | 1.76Å | 1.73Å | Aromatic |
| C13 | C7 | sing | 1.39Å | 1.41Å | Aromatic |
| C11 | C13 | doub | 1.40Å | 1.40Å | Aromatic |
| C14 | N1 | sing | 1.47Å | 1.47Å | |
| C1 | C14 | sing | 1.54Å | 1.54Å | |
| C4 | H7 | sing | 1.09Å | 1.10Å | |
| C4 | H8 | sing | 1.09Å | 1.10Å | |
| C6 | H10 | sing | 1.09Å | 1.10Å | |
| C6 | H9 | sing | 1.09Å | 1.10Å | |
| C8 | H11 | sing | 1.08Å | 1.08Å | |
| C10 | H13 | sing | 1.08Å | 1.08Å | |
| C3 | H6 | sing | 1.09Å | 1.10Å | |
| C3 | H5 | sing | 1.09Å | 1.10Å | |
| C2 | H4 | sing | 1.09Å | 1.10Å | |
| C2 | H3 | sing | 1.09Å | 1.10Å | |
| C14 | H16 | sing | 1.09Å | 1.10Å | |
| C14 | H15 | sing | 1.09Å | 1.10Å | |
| C1 | H | sing | 1.09Å | 1.10Å | |
| N | H1 | sing | 0.97Å | 1.00Å | |
| N | H2 | sing | 0.97Å | 1.00Å | |
| C12 | H14 | sing | 1.08Å | 1.08Å | |
| C9 | H12 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| N | C | O | 122.7° | 119.9° |
| N | C | C1 | 116.0° | 120.0° |
| C | N | H1 | 120.0° | 120.0° |
| C | N | H2 | 120.0° | 120.0° |
| O | C | C1 | 121.3° | 120.0° |
| C | C1 | C2 | 111.2° | 109.5° |
| C | C1 | C14 | 113.4° | 109.5° |
| C | C1 | H | 107.6° | 109.6° |
| C1 | C2 | C3 | 111.9° | 109.6° |
| C2 | C1 | C14 | 109.5° | 109.2° |
| C1 | C2 | H4 | 108.9° | 109.5° |
| C1 | C2 | H3 | 108.9° | 109.4° |
| C2 | C1 | H | 107.4° | 109.5° |
| C2 | C3 | C4 | 110.7° | 109.3° |
| C2 | C3 | H6 | 109.2° | 109.5° |
| C2 | C3 | H5 | 109.1° | 109.5° |
| C3 | C2 | H4 | 108.9° | 109.5° |
| C3 | C2 | H3 | 108.9° | 109.5° |
| C3 | C4 | N1 | 110.4° | 108.8° |
| C3 | C4 | H7 | 109.3° | 109.6° |
| C3 | C4 | H8 | 109.2° | 109.7° |
| C4 | C3 | H6 | 109.1° | 109.5° |
| C4 | C3 | H5 | 109.1° | 109.5° |
| C4 | N1 | C5 | 124.9° | 120.7° |
| C4 | N1 | C14 | 113.6° | 118.7° |
| N1 | C4 | H7 | 109.2° | 109.6° |
| N1 | C4 | H8 | 109.2° | 109.5° |
| N1 | C5 | O1 | 121.9° | 120.0° |
| N1 | C5 | C6 | 116.9° | 120.0° |
| C5 | N1 | C14 | 121.6° | 120.6° |
| O1 | C5 | C6 | 121.2° | 120.0° |
| C5 | C6 | C7 | 112.7° | 109.5° |
| C5 | C6 | H10 | 108.7° | 109.5° |
| C5 | C6 | H9 | 108.7° | 109.5° |
| C6 | C7 | C8 | 119.6° | 120.0° |
| C6 | C7 | C13 | 122.7° | 120.0° |
| C7 | C6 | H10 | 108.7° | 109.5° |
| C7 | C6 | H9 | 108.7° | 109.4° |
| C7 | C8 | C9 | 121.3° | 120.1° |
| C8 | C7 | C13 | 117.7° | 120.0° |
| C7 | C8 | H11 | 119.3° | 120.0° |
| C8 | C9 | C10 | 120.5° | 120.8° |
| C9 | C8 | H11 | 119.4° | 119.9° |
| C8 | C9 | H12 | 119.7° | 119.6° |
| C9 | C10 | C11 | 119.5° | 120.4° |
| C9 | C10 | H13 | 120.2° | 119.8° |
| C10 | C9 | H12 | 119.7° | 119.6° |
| C10 | C11 | N2 | 126.2° | 129.7° |
| C10 | C11 | C13 | 119.6° | 118.5° |
| C11 | C10 | H13 | 120.2° | 119.8° |
| C11 | N2 | C12 | 109.9° | 117.8° |
| N2 | C11 | C13 | 114.2° | 111.8° |
| N2 | C12 | S | 117.4° | 111.5° |
| N2 | C12 | H14 | 121.3° | 124.2° |
| C12 | S | C13 | 87.8° | 90.9° |
| S | C12 | H14 | 121.3° | 124.3° |
| S | C13 | C7 | 128.0° | 131.8° |
| S | C13 | C11 | 110.7° | 108.0° |
| C7 | C13 | C11 | 121.3° | 120.2° |
| N1 | C14 | C1 | 110.2° | 108.6° |
| N1 | C14 | H16 | 109.3° | 109.6° |
| N1 | C14 | H15 | 109.3° | 109.6° |
| C1 | C14 | H16 | 109.3° | 109.6° |
| C1 | C14 | H15 | 109.3° | 109.8° |
| C14 | C1 | H | 107.4° | 109.6° |
| H7 | C4 | H8 | 109.5° | 109.6° |
| H10 | C6 | H9 | 109.5° | 109.4° |
| H6 | C3 | H5 | 109.5° | 109.5° |
| H4 | C2 | H3 | 109.4° | 109.4° |
| H16 | C14 | H15 | 109.5° | 109.6° |
| H1 | 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 | 179.3° | 180.0° |
| N | C | C1 | C2 | 110.0° | 180.0° |
| N | C | C1 | C14 | 126.1° | 60.3° |
| N | C | C1 | H | 7.4° | 59.9° |
| C | N | H1 | H2 | 180.0° | 180.0° |
| O | C | C1 | C2 | 69.4° | 0.0° |
| O | C | C1 | C14 | 54.5° | 119.7° |
| O | C | C1 | H | 173.2° | 120.1° |
| O | C | N | H1 | 0.0° | 180.0° |
| O | C | N | H2 | 180.0° | 0.0° |
| C | C1 | C2 | C14 | 126.2° | 119.8° |
| C | C1 | C2 | H | 117.5° | 120.2° |
| C | C1 | C2 | C3 | 179.5° | 178.7° |
| C | C1 | C14 | N1 | 179.5° | 174.7° |
| C | C1 | C14 | H | 118.8° | 120.2° |
| C | C1 | C2 | H4 | 60.1° | 61.3° |
| C | C1 | C2 | H3 | 59.2° | 58.7° |
| C | C1 | C14 | H16 | 59.4° | 65.5° |
| C | C1 | C14 | H15 | 60.4° | 54.9° |
| C1 | C | N | H1 | 179.3° | 0.0° |
| C1 | C | N | H2 | 0.6° | 180.0° |
| C1 | C2 | C3 | H4 | 120.4° | 120.1° |
| C1 | C2 | C3 | H3 | 120.4° | 120.0° |
| C1 | C2 | C3 | C4 | 53.1° | 61.4° |
| C2 | C1 | C14 | N1 | 55.6° | 54.8° |
| C2 | C1 | C14 | H | 116.3° | 119.9° |
| C1 | C2 | C3 | H6 | 67.1° | 178.7° |
| C1 | C2 | C3 | H5 | 173.3° | 58.6° |
| C1 | C2 | H4 | H3 | 118.9° | 119.9° |
| C2 | C1 | C14 | H16 | 175.7° | 174.6° |
| C2 | C1 | C14 | H15 | 64.5° | 65.0° |
| C2 | C3 | C4 | H6 | 120.2° | 120.0° |
| C2 | C3 | C4 | H5 | 120.2° | 119.9° |
| C2 | C3 | C4 | N1 | 54.2° | 54.6° |
| C3 | C2 | C1 | C14 | 53.4° | 61.5° |
| C2 | C3 | C4 | H7 | 174.3° | 65.2° |
| C2 | C3 | C4 | H8 | 66.0° | 174.5° |
| C2 | C3 | H6 | H5 | 119.4° | 120.1° |
| C3 | C2 | H4 | H3 | 118.9° | 119.9° |
| C3 | C2 | C1 | H | 63.0° | 58.5° |
| C3 | C4 | N1 | H7 | 120.2° | 119.8° |
| C3 | C4 | N1 | H8 | 120.1° | 119.9° |
| C3 | C4 | N1 | C5 | 120.2° | 126.4° |
| C3 | C4 | N1 | C14 | 59.1° | 53.9° |
| C3 | C4 | H7 | H8 | 119.6° | 120.4° |
| C4 | C3 | H6 | H5 | 119.4° | 120.1° |
| C4 | C3 | C2 | H4 | 173.5° | 58.7° |
| C4 | C3 | C2 | H3 | 67.3° | 178.6° |
| C4 | N1 | C5 | C14 | 179.3° | 179.7° |
| C4 | N1 | C5 | O1 | 173.4° | 180.0° |
| C4 | N1 | C5 | C6 | 5.9° | 0.1° |
| C4 | N1 | C14 | C1 | 60.0° | 53.9° |
| N1 | C4 | H7 | H8 | 119.6° | 120.2° |
| N1 | C4 | C3 | H6 | 66.0° | 174.6° |
| N1 | C4 | C3 | H5 | 174.3° | 65.3° |
| C4 | N1 | C14 | H16 | 179.8° | 173.7° |
| C4 | N1 | C14 | H15 | 60.1° | 66.1° |
| N1 | C5 | O1 | C6 | 179.3° | 180.0° |
| N1 | C5 | C6 | C7 | 161.8° | 180.0° |
| C5 | N1 | C14 | C1 | 119.3° | 126.4° |
| C5 | N1 | C4 | H7 | 0.0° | 113.8° |
| C5 | N1 | C4 | H8 | 119.7° | 6.5° |
| N1 | C5 | C6 | H10 | 41.3° | 60.0° |
| N1 | C5 | C6 | H9 | 77.8° | 60.0° |
| C5 | N1 | C14 | H16 | 0.8° | 6.6° |
| C5 | N1 | C14 | H15 | 120.6° | 113.7° |
| O1 | C5 | C6 | C7 | 17.6° | 0.0° |
| O1 | C5 | N1 | C14 | 5.9° | 0.3° |
| O1 | C5 | C6 | H10 | 138.1° | 120.0° |
| O1 | C5 | C6 | H9 | 102.9° | 120.0° |
| C5 | C6 | C7 | H10 | 120.5° | 120.1° |
| C5 | C6 | C7 | H9 | 120.5° | 120.0° |
| C5 | C6 | C7 | C8 | 122.2° | 94.9° |
| C5 | C6 | C7 | C13 | 56.3° | 84.7° |
| C6 | C5 | N1 | C14 | 174.8° | 179.8° |
| C5 | C6 | H10 | H9 | 118.5° | 120.0° |
| C6 | C7 | C8 | C13 | 178.6° | 179.7° |
| C6 | C7 | C8 | C9 | 177.7° | 180.0° |
| C6 | C7 | C13 | S | 2.7° | 0.1° |
| C6 | C7 | C13 | C11 | 176.9° | 180.0° |
| C7 | C6 | H10 | H9 | 118.5° | 119.9° |
| C6 | C7 | C8 | H11 | 2.3° | 0.1° |
| C7 | C8 | C9 | H11 | 180.0° | 179.9° |
| C7 | C8 | C9 | C10 | 0.3° | 0.0° |
| C8 | C7 | C13 | S | 178.7° | 179.7° |
| C8 | C7 | C13 | C11 | 1.7° | 0.3° |
| C8 | C7 | C6 | H10 | 117.3° | 145.0° |
| C8 | C7 | C6 | H9 | 1.7° | 25.0° |
| C7 | C8 | C9 | H12 | 179.7° | 179.9° |
| C8 | C9 | C10 | H12 | 180.0° | 180.0° |
| C8 | C9 | C10 | C11 | 0.8° | 0.2° |
| C9 | C8 | C7 | C13 | 0.9° | 0.3° |
| C8 | C9 | C10 | H13 | 179.2° | 180.0° |
| C9 | C10 | C11 | H13 | 180.0° | 179.8° |
| C9 | C10 | C11 | N2 | 179.9° | 179.7° |
| C9 | C10 | C11 | C13 | 0.1° | 0.2° |
| C10 | C9 | C8 | H11 | 179.7° | 180.0° |
| C10 | C11 | N2 | C13 | 180.0° | 179.9° |
| C10 | C11 | N2 | C12 | 179.3° | 180.0° |
| C10 | C11 | C13 | S | 179.1° | 180.0° |
| C10 | C11 | C13 | C7 | 1.2° | 0.1° |
| C11 | C10 | C9 | H12 | 179.2° | 179.8° |
| C11 | N2 | C12 | S | 0.3° | 0.0° |
| N2 | C11 | C13 | S | 0.9° | 0.0° |
| N2 | C11 | C13 | C7 | 178.8° | 180.0° |
| N2 | C11 | C10 | H13 | 0.1° | 0.1° |
| C11 | N2 | C12 | H14 | 179.7° | 179.9° |
| N2 | C12 | S | H14 | 180.0° | 179.9° |
| N2 | C12 | S | C13 | 0.2° | 0.0° |
| C12 | N2 | C11 | C13 | 0.7° | 0.0° |
| C12 | S | C13 | C7 | 179.1° | 179.9° |
| C12 | S | C13 | C11 | 0.6° | 0.0° |
| S | C13 | C7 | C11 | 179.6° | 179.9° |
| C13 | S | C12 | H14 | 179.8° | 179.9° |
| C13 | C7 | C6 | H10 | 64.2° | 35.4° |
| C13 | C7 | C6 | H9 | 176.8° | 155.3° |
| C13 | C7 | C8 | H11 | 179.0° | 179.7° |
| C13 | C11 | C10 | H13 | 179.9° | 180.0° |
| N1 | C14 | C1 | H16 | 120.1° | 119.8° |
| N1 | C14 | C1 | H15 | 120.1° | 119.8° |
| C14 | N1 | C4 | H7 | 179.3° | 66.0° |
| C14 | N1 | C4 | H8 | 61.0° | 173.8° |
| N1 | C14 | H16 | H15 | 119.6° | 120.3° |
| N1 | C14 | C1 | H | 60.7° | 65.1° |
| C14 | C1 | C2 | H4 | 173.7° | 58.6° |
| C14 | C1 | C2 | H3 | 67.0° | 178.5° |
| C1 | C14 | H16 | H15 | 119.7° | 120.6° |
| H7 | C4 | C3 | H6 | 54.1° | 54.8° |
| H7 | C4 | C3 | H5 | 65.5° | 174.9° |
| H8 | C4 | C3 | H6 | 173.8° | 65.6° |
| H8 | C4 | C3 | H5 | 54.2° | 54.5° |
| H11 | C8 | C9 | H12 | 0.3° | 0.0° |
| H13 | C10 | C9 | H12 | 0.8° | 0.0° |
| H6 | C3 | C2 | H4 | 53.3° | 61.3° |
| H6 | C3 | C2 | H3 | 172.5° | 58.7° |
| H5 | C3 | C2 | H4 | 66.4° | 178.6° |
| H5 | C3 | C2 | H3 | 52.9° | 61.4° |
| H4 | C2 | C1 | H | 57.4° | 178.6° |
| H3 | C2 | C1 | H | 176.7° | 61.5° |
| H16 | C14 | C1 | H | 59.4° | 54.7° |
| H15 | C14 | C1 | H | 179.2° | 175.1° |
