JZA
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C11 | C13 | sing | 1.53Å | 1.56Å | |
| C11 | N9 | sing | 1.47Å | 1.49Å | |
| C13 | O14 | sing | 1.43Å | 1.47Å | |
| O14 | C12 | sing | 1.43Å | 1.48Å | |
| C12 | C10 | sing | 1.53Å | 1.55Å | |
| C10 | N9 | sing | 1.47Å | 1.49Å | |
| N9 | C7 | sing | 1.35Å | 1.52Å | |
| C7 | O8 | doub | 1.22Å | 1.45Å | |
| C7 | N6 | sing | 1.35Å | 1.50Å | |
| N6 | C5 | sing | 1.46Å | 1.51Å | |
| N6 | S1 | sing | 1.65Å | 1.67Å | |
| C5 | C4 | sing | 1.53Å | 1.55Å | |
| C4 | S1 | sing | 1.82Å | 1.82Å | |
| S1 | O2 | doub | 1.42Å | 1.52Å | |
| S1 | O3 | doub | 1.42Å | 1.51Å | |
| C11 | H11 | sing | 1.09Å | 1.10Å | |
| C11 | H11A | sing | 1.09Å | 1.10Å | |
| C13 | H13 | sing | 1.09Å | 1.10Å | |
| C13 | H13A | sing | 1.09Å | 1.10Å | |
| C12 | H12 | sing | 1.09Å | 1.10Å | |
| C12 | H12A | sing | 1.09Å | 1.10Å | |
| C10 | H10 | sing | 1.09Å | 1.10Å | |
| C10 | H10A | sing | 1.09Å | 1.10Å | |
| C5 | H5 | sing | 1.09Å | 1.10Å | |
| C5 | H5A | sing | 1.09Å | 1.10Å | |
| C4 | H4 | sing | 1.09Å | 1.10Å | |
| C4 | H4A | sing | 1.09Å | 1.10Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C13 | C11 | N9 | 114.2° | 108.4° |
| C11 | C13 | O14 | 112.6° | 109.2° |
| C13 | C11 | H11 | 107.9° | 109.7° |
| C13 | C11 | H11A | 108.0° | 109.7° |
| C11 | C13 | H13 | 108.4° | 109.5° |
| C11 | C13 | H13A | 108.4° | 109.5° |
| C11 | N9 | C10 | 109.2° | 118.0° |
| C11 | N9 | C7 | 113.7° | 121.0° |
| N9 | C11 | H11 | 107.9° | 109.7° |
| N9 | C11 | H11A | 107.9° | 109.7° |
| C13 | O14 | C12 | 114.2° | 114.1° |
| O14 | C13 | H13 | 108.4° | 109.6° |
| O14 | C13 | H13A | 108.4° | 109.5° |
| O14 | C12 | C10 | 114.3° | 109.2° |
| O14 | C12 | H12 | 107.9° | 109.5° |
| O14 | C12 | H12A | 107.9° | 109.5° |
| C12 | C10 | N9 | 110.6° | 108.4° |
| C10 | C12 | H12 | 107.9° | 109.5° |
| C10 | C12 | H12A | 107.9° | 109.5° |
| C12 | C10 | H10 | 109.1° | 109.7° |
| C12 | C10 | H10A | 109.1° | 109.7° |
| C10 | N9 | C7 | 110.9° | 121.0° |
| N9 | C10 | H10 | 109.1° | 109.7° |
| N9 | C10 | H10A | 109.1° | 109.7° |
| N9 | C7 | O8 | 112.3° | 119.9° |
| N9 | C7 | N6 | 114.7° | 120.0° |
| O8 | C7 | N6 | 106.1° | 120.0° |
| C7 | N6 | C5 | 110.7° | 134.6° |
| C7 | N6 | S1 | 117.8° | 134.6° |
| C5 | N6 | S1 | 93.8° | 90.9° |
| N6 | C5 | C4 | 97.2° | 90.9° |
| N6 | C5 | H5 | 113.8° | 113.0° |
| N6 | C5 | H5A | 113.8° | 113.0° |
| N6 | S1 | C4 | 82.0° | 75.6° |
| N6 | S1 | O2 | 113.7° | 109.0° |
| N6 | S1 | O3 | 116.0° | 109.0° |
| C5 | C4 | S1 | 86.9° | 82.9° |
| C4 | C5 | H5 | 113.8° | 113.0° |
| C4 | C5 | H5A | 113.8° | 113.0° |
| C5 | C4 | H4 | 117.8° | 114.3° |
| C5 | C4 | H4A | 117.8° | 114.3° |
| C4 | S1 | O2 | 114.0° | 114.0° |
| C4 | S1 | O3 | 112.6° | 114.2° |
| S1 | C4 | H4 | 117.8° | 114.4° |
| S1 | C4 | H4A | 117.8° | 114.2° |
| O2 | S1 | O3 | 114.5° | 124.0° |
| H11 | C11 | H11A | 111.0° | 109.7° |
| H13 | C13 | H13A | 110.5° | 109.5° |
| H12 | C12 | H12A | 111.0° | 109.5° |
| H10 | C10 | H10A | 109.9° | 109.7° |
| H5 | C5 | H5A | 104.8° | 112.3° |
| H4 | C4 | H4A | 100.0° | 113.4° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C13 | C11 | N9 | H11 | 120.0° | 119.7° |
| C13 | C11 | N9 | H11A | 120.0° | 119.7° |
| C11 | C13 | O14 | H13 | 120.0° | 120.0° |
| C11 | C13 | O14 | H13A | 120.0° | 119.9° |
| C11 | C13 | O14 | C12 | 51.6° | 62.6° |
| C13 | C11 | N9 | C10 | 44.8° | 50.5° |
| C13 | C11 | N9 | C7 | 169.2° | 129.5° |
| C13 | C11 | H11 | H11A | 118.1° | 120.5° |
| C11 | C13 | H13 | H13A | 118.7° | 120.1° |
| N9 | C11 | C13 | O14 | 11.8° | 52.3° |
| C11 | N9 | C10 | C12 | 63.6° | 50.6° |
| C11 | N9 | C10 | C7 | 126.1° | 180.0° |
| C11 | N9 | C7 | O8 | 12.2° | 171.1° |
| C11 | N9 | C7 | N6 | 133.4° | 9.0° |
| N9 | C11 | H11 | H11A | 118.1° | 120.6° |
| N9 | C11 | C13 | H13 | 131.8° | 67.7° |
| N9 | C11 | C13 | H13A | 108.2° | 172.2° |
| C11 | N9 | C10 | H10 | 176.4° | 170.3° |
| C11 | N9 | C10 | H10A | 56.4° | 69.2° |
| C13 | O14 | C12 | C10 | 32.8° | 62.6° |
| O14 | C13 | C11 | H11 | 131.8° | 67.4° |
| O14 | C13 | C11 | H11A | 108.2° | 172.1° |
| O14 | C13 | H13 | H13A | 118.7° | 120.1° |
| C13 | O14 | C12 | H12 | 152.8° | 57.3° |
| C13 | O14 | C12 | H12A | 87.2° | 177.5° |
| O14 | C12 | C10 | H12 | 120.0° | 119.9° |
| O14 | C12 | C10 | H12A | 120.0° | 119.9° |
| O14 | C12 | C10 | N9 | 24.9° | 52.3° |
| C12 | O14 | C13 | H13 | 171.6° | 57.3° |
| C12 | O14 | C13 | H13A | 68.4° | 177.4° |
| O14 | C12 | H12 | H12A | 118.0° | 120.2° |
| O14 | C12 | C10 | H10 | 144.9° | 172.1° |
| O14 | C12 | C10 | H10A | 95.1° | 67.5° |
| C12 | C10 | N9 | H10 | 120.0° | 119.7° |
| C12 | C10 | N9 | H10A | 120.0° | 119.8° |
| C12 | C10 | N9 | C7 | 170.3° | 129.5° |
| C10 | C12 | H12 | H12A | 118.0° | 120.1° |
| C12 | C10 | H10 | H10A | 119.6° | 120.5° |
| C10 | N9 | C7 | O8 | 135.7° | 8.9° |
| C10 | N9 | C7 | N6 | 103.1° | 171.0° |
| C10 | N9 | C11 | H11 | 75.2° | 69.2° |
| C10 | N9 | C11 | H11A | 164.8° | 170.2° |
| N9 | C10 | C12 | H12 | 95.1° | 67.6° |
| N9 | C10 | C12 | H12A | 144.9° | 172.2° |
| N9 | C10 | H10 | H10A | 119.5° | 120.6° |
| N9 | C7 | O8 | N6 | 126.0° | 179.9° |
| N9 | C7 | N6 | C5 | 173.8° | 1.1° |
| N9 | C7 | N6 | S1 | 80.0° | 178.5° |
| C7 | N9 | C11 | H11 | 49.2° | 110.8° |
| C7 | N9 | C11 | H11A | 70.8° | 9.8° |
| C7 | N9 | C10 | H10 | 50.3° | 9.7° |
| C7 | N9 | C10 | H10A | 69.7° | 110.8° |
| O8 | C7 | N6 | C5 | 49.3° | 178.8° |
| O8 | C7 | N6 | S1 | 155.4° | 1.6° |
| C7 | N6 | C5 | S1 | 121.6° | 179.7° |
| C7 | N6 | C5 | C4 | 118.8° | 143.6° |
| C7 | N6 | S1 | C4 | 113.4° | 149.1° |
| C7 | N6 | S1 | O2 | 133.8° | 100.1° |
| C7 | N6 | S1 | O3 | 2.2° | 38.0° |
| C7 | N6 | C5 | H5 | 1.2° | 28.1° |
| C7 | N6 | C5 | H5A | 121.2° | 100.8° |
| N6 | C5 | C4 | H5 | 120.0° | 115.6° |
| N6 | C5 | C4 | H5A | 120.0° | 115.6° |
| C5 | N6 | S1 | C4 | 2.4° | 31.2° |
| C5 | N6 | S1 | O2 | 110.4° | 79.6° |
| C5 | N6 | S1 | O3 | 113.7° | 142.3° |
| N6 | C5 | H5 | H5A | 124.9° | 129.2° |
| N6 | C5 | C4 | H4 | 117.5° | 80.4° |
| N6 | C5 | C4 | H4A | 122.6° | 146.6° |
| N6 | S1 | C4 | O2 | 112.4° | 104.7° |
| N6 | S1 | C4 | O3 | 115.0° | 104.7° |
| N6 | S1 | O2 | O3 | 136.6° | 130.4° |
| S1 | N6 | C5 | H5 | 122.8° | 152.2° |
| S1 | N6 | C5 | H5A | 117.2° | 78.9° |
| N6 | S1 | C4 | H4 | 117.7° | 83.5° |
| N6 | S1 | C4 | H4A | 122.3° | 143.4° |
| C5 | C4 | S1 | H4 | 120.0° | 113.5° |
| C5 | C4 | S1 | H4A | 120.0° | 113.5° |
| C5 | C4 | S1 | O2 | 110.1° | 74.7° |
| C5 | C4 | S1 | O3 | 117.3° | 134.7° |
| C4 | C5 | H5 | H5A | 124.9° | 129.2° |
| C5 | C4 | H4 | H4A | 128.9° | 133.4° |
| C4 | S1 | O2 | O3 | 131.7° | 147.3° |
| S1 | C4 | C5 | H5 | 122.6° | 148.8° |
| S1 | C4 | C5 | H5A | 117.4° | 82.4° |
| S1 | C4 | H4 | H4A | 129.0° | 133.4° |
| O2 | S1 | C4 | H4 | 129.9° | 171.8° |
| O2 | S1 | C4 | H4A | 9.8° | 38.7° |
| O3 | S1 | C4 | H4 | 2.7° | 21.2° |
| O3 | S1 | C4 | H4A | 122.8° | 111.9° |
| H11 | C11 | C13 | H13 | 108.2° | 172.6° |
| H11 | C11 | C13 | H13A | 11.8° | 52.5° |
| H11A | C11 | C13 | H13 | 11.8° | 52.1° |
| H11A | C11 | C13 | H13A | 131.8° | 68.0° |
| H12 | C12 | C10 | H10 | 24.9° | 52.1° |
| H12 | C12 | C10 | H10A | 144.9° | 172.6° |
| H12A | C12 | C10 | H10 | 95.1° | 68.0° |
| H12A | C12 | C10 | H10A | 24.9° | 52.5° |
| H5 | C5 | C4 | H4 | 2.6° | 35.1° |
| H5 | C5 | C4 | H4A | 117.4° | 97.9° |
| H5A | C5 | C4 | H4 | 122.6° | 164.0° |
| H5A | C5 | C4 | H4A | 2.6° | 31.0° |
