A1PRC
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C11 | C12 | doub | 1.38Å | 1.40Å | Aromatic |
| C11 | C9 | sing | 1.39Å | 1.41Å | Aromatic |
| C12 | C6 | sing | 1.40Å | 1.41Å | Aromatic |
| O3 | C5 | doub | 1.22Å | 1.23Å | |
| N2 | C9 | sing | 1.39Å | 1.42Å | |
| N2 | C10 | sing | 1.35Å | 1.34Å | |
| C9 | C8 | doub | 1.39Å | 1.41Å | Aromatic |
| C6 | C5 | sing | 1.48Å | 1.51Å | |
| C6 | C7 | doub | 1.40Å | 1.41Å | Aromatic |
| C5 | N1 | sing | 1.35Å | 1.36Å | |
| N3 | C10 | sing | 1.35Å | 1.33Å | |
| C10 | O4 | doub | 1.22Å | 1.23Å | |
| C8 | C7 | sing | 1.38Å | 1.41Å | Aromatic |
| N1 | C13 | sing | 1.47Å | 1.47Å | |
| N1 | C4 | sing | 1.47Å | 1.46Å | |
| C13 | C2 | sing | 1.55Å | 1.53Å | |
| O2 | S1 | doub | 1.42Å | 1.47Å | |
| O1 | S1 | doub | 1.42Å | 1.47Å | |
| C4 | C3 | sing | 1.54Å | 1.53Å | |
| C2 | S1 | sing | 1.81Å | 1.85Å | |
| C2 | C3 | sing | 1.55Å | 1.53Å | |
| S1 | C1 | sing | 1.81Å | 1.84Å | |
| C13 | H16 | sing | 1.09Å | 1.10Å | |
| C13 | H17 | sing | 1.09Å | 1.10Å | |
| C11 | H14 | sing | 1.08Å | 1.08Å | |
| C12 | H15 | sing | 1.08Å | 1.08Å | |
| C1 | H1 | sing | 1.09Å | 1.10Å | |
| C1 | H2 | sing | 1.09Å | 1.10Å | |
| C1 | H3 | sing | 1.09Å | 1.10Å | |
| C2 | H4 | sing | 1.09Å | 1.10Å | |
| C3 | H6 | sing | 1.09Å | 1.10Å | |
| C3 | H5 | sing | 1.09Å | 1.10Å | |
| C4 | H8 | sing | 1.09Å | 1.10Å | |
| C4 | H7 | sing | 1.09Å | 1.10Å | |
| C7 | H9 | sing | 1.08Å | 1.08Å | |
| C8 | H10 | sing | 1.08Å | 1.08Å | |
| N2 | H11 | sing | 0.97Å | 1.00Å | |
| N3 | H12 | sing | 0.97Å | 1.00Å | |
| N3 | H13 | sing | 0.97Å | 1.00Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C12 | C11 | C9 | 120.1° | 120.0° |
| C11 | C12 | C6 | 121.0° | 120.0° |
| C12 | C11 | H14 | 119.9° | 120.0° |
| C11 | C12 | H15 | 119.5° | 120.0° |
| C11 | C9 | N2 | 122.4° | 119.9° |
| C11 | C9 | C8 | 119.3° | 120.2° |
| C9 | C11 | H14 | 119.9° | 119.9° |
| C12 | C6 | C5 | 119.0° | 120.1° |
| C12 | C6 | C7 | 118.8° | 119.9° |
| C6 | C12 | H15 | 119.4° | 120.1° |
| O3 | C5 | C6 | 116.6° | 120.0° |
| O3 | C5 | N1 | 121.0° | 120.0° |
| C9 | N2 | C10 | 129.8° | 120.0° |
| N2 | C9 | C8 | 118.4° | 119.9° |
| C9 | N2 | H11 | 115.1° | 120.0° |
| N2 | C10 | N3 | 110.7° | 120.1° |
| N2 | C10 | O4 | 126.2° | 119.9° |
| C10 | N2 | H11 | 115.1° | 119.9° |
| C9 | C8 | C7 | 120.3° | 120.0° |
| C9 | C8 | H10 | 119.8° | 120.0° |
| C5 | C6 | C7 | 122.2° | 120.0° |
| C6 | C5 | N1 | 122.4° | 120.0° |
| C6 | C7 | C8 | 120.4° | 119.9° |
| C6 | C7 | H9 | 119.8° | 120.1° |
| C5 | N1 | C13 | 125.0° | 125.7° |
| C5 | N1 | C4 | 124.8° | 125.6° |
| N3 | C10 | O4 | 123.1° | 120.0° |
| C10 | N3 | H12 | 120.0° | 120.0° |
| C10 | N3 | H13 | 120.0° | 119.9° |
| C8 | C7 | H9 | 119.8° | 120.0° |
| C7 | C8 | H10 | 119.8° | 120.0° |
| C13 | N1 | C4 | 110.2° | 108.7° |
| N1 | C13 | C2 | 106.6° | 104.9° |
| N1 | C13 | H16 | 110.2° | 110.3° |
| N1 | C13 | H17 | 110.2° | 110.5° |
| N1 | C4 | C3 | 106.3° | 107.3° |
| N1 | C4 | H8 | 110.2° | 109.9° |
| N1 | C4 | H7 | 110.3° | 110.0° |
| C13 | C2 | S1 | 112.9° | 111.0° |
| C13 | C2 | C3 | 104.2° | 101.6° |
| C2 | C13 | H16 | 110.2° | 110.4° |
| C2 | C13 | H17 | 110.2° | 110.4° |
| C13 | C2 | H4 | 110.1° | 111.0° |
| O2 | S1 | O1 | 119.5° | 119.2° |
| O2 | S1 | C2 | 108.6° | 108.6° |
| O2 | S1 | C1 | 107.6° | 108.6° |
| O1 | S1 | C2 | 108.6° | 108.6° |
| O1 | S1 | C1 | 109.0° | 108.6° |
| C4 | C3 | C2 | 104.4° | 103.0° |
| C4 | C3 | H6 | 110.7° | 110.7° |
| C4 | C3 | H5 | 110.7° | 110.9° |
| C3 | C4 | H8 | 110.2° | 109.9° |
| C3 | C4 | H7 | 110.3° | 109.9° |
| S1 | C2 | C3 | 113.0° | 111.0° |
| C2 | S1 | C1 | 102.2° | 101.9° |
| S1 | C2 | H4 | 106.5° | 110.9° |
| C3 | C2 | H4 | 110.2° | 111.0° |
| C2 | C3 | H6 | 110.7° | 110.7° |
| C2 | C3 | H5 | 110.7° | 110.8° |
| S1 | C1 | H1 | 109.5° | 109.5° |
| S1 | C1 | H2 | 109.5° | 109.5° |
| S1 | C1 | H3 | 109.5° | 109.5° |
| H16 | C13 | H17 | 109.4° | 110.3° |
| H1 | C1 | H2 | 109.4° | 109.5° |
| H1 | C1 | H3 | 109.4° | 109.5° |
| H2 | C1 | H3 | 109.5° | 109.4° |
| H6 | C3 | H5 | 109.5° | 110.6° |
| H8 | C4 | H7 | 109.5° | 109.9° |
| H12 | N3 | H13 | 120.0° | 120.1° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C12 | C11 | C9 | H14 | 180.0° | 179.8° |
| C11 | C12 | C6 | H15 | 180.0° | 180.0° |
| C12 | C11 | C9 | N2 | 179.7° | 180.0° |
| C12 | C11 | C9 | C8 | 0.1° | 0.0° |
| C11 | C12 | C6 | C5 | 179.4° | 179.9° |
| C11 | C12 | C6 | C7 | 0.9° | 0.0° |
| C9 | C11 | C12 | C6 | 0.4° | 0.0° |
| C11 | C9 | N2 | C8 | 179.6° | 180.0° |
| C11 | C9 | N2 | C10 | 137.2° | 138.9° |
| C11 | C9 | C8 | C7 | 0.1° | 0.0° |
| C9 | C11 | C12 | H15 | 179.6° | 180.0° |
| C11 | C9 | C8 | H10 | 179.9° | 180.0° |
| C11 | C9 | N2 | H11 | 42.8° | 41.1° |
| C12 | C6 | C5 | O3 | 56.5° | 6.9° |
| C12 | C6 | C5 | C7 | 178.5° | 179.9° |
| C12 | C6 | C5 | N1 | 122.9° | 173.1° |
| C12 | C6 | C7 | C8 | 0.9° | 0.0° |
| C6 | C12 | C11 | H14 | 179.6° | 179.8° |
| C12 | C6 | C7 | H9 | 179.1° | 180.0° |
| O3 | C5 | C6 | N1 | 179.4° | 180.0° |
| O3 | C5 | C6 | C7 | 122.0° | 173.2° |
| O3 | C5 | N1 | C13 | 0.5° | 5.8° |
| O3 | C5 | N1 | C4 | 179.9° | 174.3° |
| C9 | N2 | C10 | H11 | 180.0° | 180.0° |
| C9 | N2 | C10 | N3 | 180.0° | 176.7° |
| C9 | N2 | C10 | O4 | 0.2° | 3.3° |
| N2 | C9 | C8 | C7 | 179.7° | 180.0° |
| N2 | C9 | C11 | H14 | 0.3° | 0.2° |
| N2 | C9 | C8 | H10 | 0.3° | 0.0° |
| C10 | N2 | C9 | C8 | 43.2° | 41.1° |
| N2 | C10 | N3 | O4 | 179.8° | 180.0° |
| N2 | C10 | N3 | H12 | 179.9° | 180.0° |
| N2 | C10 | N3 | H13 | 0.2° | 0.1° |
| C9 | C8 | C7 | C6 | 0.4° | 0.0° |
| C9 | C8 | C7 | H10 | 180.0° | 180.0° |
| C8 | C9 | C11 | H14 | 179.9° | 179.8° |
| C9 | C8 | C7 | H9 | 179.6° | 180.0° |
| C8 | C9 | N2 | H11 | 136.8° | 138.9° |
| C5 | C6 | C7 | C8 | 179.3° | 180.0° |
| C6 | C5 | N1 | C13 | 179.9° | 174.2° |
| C6 | C5 | N1 | C4 | 0.7° | 5.7° |
| C5 | C6 | C12 | H15 | 0.6° | 0.0° |
| C5 | C6 | C7 | H9 | 0.7° | 0.0° |
| C7 | C6 | C5 | N1 | 58.6° | 6.8° |
| C6 | C7 | C8 | H9 | 180.0° | 180.0° |
| C7 | C6 | C12 | H15 | 179.1° | 180.0° |
| C6 | C7 | C8 | H10 | 179.6° | 180.0° |
| C5 | N1 | C13 | C4 | 179.5° | 180.0° |
| C5 | N1 | C13 | C2 | 171.0° | 155.9° |
| C5 | N1 | C4 | C3 | 170.6° | 179.0° |
| C5 | N1 | C13 | H16 | 51.4° | 85.2° |
| C5 | N1 | C13 | H17 | 69.5° | 37.0° |
| C5 | N1 | C4 | H8 | 51.1° | 59.6° |
| C5 | N1 | C4 | H7 | 69.9° | 61.5° |
| N3 | C10 | N2 | H11 | 0.1° | 3.3° |
| C10 | N3 | H12 | H13 | 180.0° | 179.9° |
| O4 | C10 | N2 | H11 | 179.8° | 176.7° |
| O4 | C10 | N3 | H12 | 0.0° | 0.0° |
| O4 | C10 | N3 | H13 | 180.0° | 180.0° |
| N1 | C13 | C2 | H16 | 119.6° | 118.8° |
| N1 | C13 | C2 | H17 | 119.6° | 119.0° |
| C13 | N1 | C4 | C3 | 10.0° | 1.1° |
| N1 | C13 | C2 | S1 | 146.3° | 155.1° |
| N1 | C13 | C2 | C3 | 23.4° | 37.0° |
| N1 | C13 | H16 | H17 | 121.3° | 122.3° |
| N1 | C13 | C2 | H4 | 94.8° | 81.1° |
| C13 | N1 | C4 | H8 | 129.4° | 120.5° |
| C13 | N1 | C4 | H7 | 109.6° | 118.5° |
| C4 | N1 | C13 | C2 | 8.5° | 24.1° |
| N1 | C4 | C3 | H8 | 119.5° | 119.4° |
| N1 | C4 | C3 | H7 | 119.5° | 119.6° |
| N1 | C4 | C3 | C2 | 24.3° | 22.2° |
| C4 | N1 | C13 | H16 | 128.0° | 94.7° |
| C4 | N1 | C13 | H17 | 111.1° | 143.1° |
| N1 | C4 | C3 | H6 | 94.9° | 140.6° |
| N1 | C4 | C3 | H5 | 143.5° | 96.3° |
| N1 | C4 | H8 | H7 | 121.5° | 121.2° |
| C13 | C2 | S1 | O2 | 48.3° | 58.1° |
| C13 | C2 | S1 | O1 | 83.0° | 170.9° |
| C13 | C2 | C3 | C4 | 28.9° | 35.5° |
| C13 | C2 | S1 | C3 | 117.9° | 112.2° |
| C13 | C2 | S1 | H4 | 121.0° | 123.9° |
| C13 | C2 | C3 | H4 | 118.1° | 118.1° |
| C13 | C2 | S1 | C1 | 161.8° | 56.4° |
| C2 | C13 | H16 | H17 | 121.3° | 122.3° |
| C13 | C2 | C3 | H6 | 90.3° | 153.8° |
| C13 | C2 | C3 | H5 | 148.0° | 83.1° |
| O2 | S1 | O1 | C2 | 125.2° | 124.9° |
| O2 | S1 | O1 | C1 | 124.2° | 125.0° |
| O2 | S1 | C2 | C1 | 113.5° | 114.5° |
| O2 | S1 | C2 | C3 | 166.2° | 54.1° |
| O2 | S1 | C1 | H1 | 180.0° | 54.5° |
| O2 | S1 | C1 | H2 | 60.0° | 65.6° |
| O2 | S1 | C1 | H3 | 60.0° | 174.5° |
| O2 | S1 | C2 | H4 | 72.6° | 178.0° |
| O1 | S1 | C2 | C1 | 115.2° | 114.5° |
| O1 | S1 | C2 | C3 | 34.9° | 76.9° |
| O1 | S1 | C1 | H1 | 49.1° | 174.5° |
| O1 | S1 | C1 | H2 | 169.1° | 65.5° |
| O1 | S1 | C1 | H3 | 70.9° | 54.5° |
| O1 | S1 | C2 | H4 | 156.0° | 47.1° |
| C4 | C3 | C2 | S1 | 151.8° | 153.6° |
| C4 | C3 | C2 | H6 | 119.2° | 118.3° |
| C4 | C3 | C2 | H5 | 119.2° | 118.6° |
| C4 | C3 | C2 | H4 | 89.2° | 82.6° |
| C4 | C3 | H6 | H5 | 122.3° | 123.3° |
| C3 | C4 | H8 | H7 | 121.4° | 121.0° |
| S1 | C2 | C3 | H4 | 119.0° | 123.8° |
| S1 | C2 | C13 | H16 | 94.1° | 36.3° |
| S1 | C2 | C13 | H17 | 26.8° | 85.9° |
| C2 | S1 | C1 | H1 | 65.7° | 60.0° |
| C2 | S1 | C1 | H2 | 54.3° | 180.0° |
| C2 | S1 | C1 | H3 | 174.3° | 60.0° |
| S1 | C2 | C3 | H6 | 32.6° | 88.1° |
| S1 | C2 | C3 | H5 | 89.1° | 35.0° |
| C3 | C2 | S1 | C1 | 80.3° | 168.6° |
| C3 | C2 | C13 | H16 | 142.9° | 81.8° |
| C3 | C2 | C13 | H17 | 96.2° | 156.0° |
| C2 | C3 | H6 | H5 | 122.4° | 123.2° |
| C2 | C3 | C4 | H8 | 143.8° | 97.2° |
| C2 | C3 | C4 | H7 | 95.2° | 141.8° |
| S1 | C1 | H1 | H2 | 120.0° | 120.0° |
| S1 | C1 | H1 | H3 | 120.0° | 120.0° |
| S1 | C1 | H2 | H3 | 120.0° | 120.0° |
| C1 | S1 | C2 | H4 | 40.9° | 67.5° |
| H16 | C13 | C2 | H4 | 24.8° | 160.1° |
| H17 | C13 | C2 | H4 | 145.7° | 37.9° |
| H14 | C11 | C12 | H15 | 0.4° | 0.2° |
| H1 | C1 | H2 | H3 | 119.9° | 120.0° |
| H4 | C2 | C3 | H6 | 151.6° | 35.8° |
| H4 | C2 | C3 | H5 | 29.9° | 158.8° |
| H6 | C3 | C4 | H8 | 24.6° | 21.2° |
| H6 | C3 | C4 | H7 | 145.5° | 99.8° |
| H5 | C3 | C4 | H8 | 97.0° | 144.3° |
| H5 | C3 | C4 | H7 | 23.9° | 23.3° |
| H9 | C7 | C8 | H10 | 0.4° | 0.0° |
