V1A
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C8 | C2 | sing | 1.53Å | 1.55Å | |
| S3 | C3 | sing | 1.76Å | 1.82Å | |
| C9 | C2 | sing | 1.53Å | 1.53Å | |
| C2 | C3 | sing | 1.51Å | 1.52Å | |
| C2 | N1 | sing | 1.48Å | 1.45Å | |
| C3 | N4 | doub | 1.29Å | 1.44Å | |
| N1 | O1 | sing | 1.46Å | 1.32Å | |
| N1 | C5 | sing | 1.48Å | 1.46Å | |
| N4 | C5 | sing | 1.47Å | 1.55Å | |
| C5 | C7 | sing | 1.53Å | 1.54Å | |
| C5 | C6 | sing | 1.53Å | 1.55Å | |
| C6 | H6 | sing | 1.09Å | 1.10Å | |
| C6 | H7 | sing | 1.09Å | 1.10Å | |
| C6 | H8 | sing | 1.09Å | 1.10Å | |
| C7 | H9 | sing | 1.09Å | 1.10Å | |
| C7 | H10 | sing | 1.09Å | 1.10Å | |
| C7 | H11 | sing | 1.09Å | 1.10Å | |
| C8 | H12 | sing | 1.09Å | 1.10Å | |
| C8 | H13 | sing | 1.09Å | 1.10Å | |
| C8 | H14 | sing | 1.09Å | 1.10Å | |
| C9 | H15 | sing | 1.09Å | 1.10Å | |
| C9 | H16 | sing | 1.09Å | 1.10Å | |
| C9 | H17 | sing | 1.09Å | 1.10Å | |
| S3 | S1 | sing | 2.06Å | 41.85Å | |
| S1 | O3 | doub | 1.42Å | 0.00Å | |
| S1 | C10 | sing | 1.81Å | 0.00Å | |
| S1 | O2 | doub | 1.42Å | 0.00Å | |
| C10 | H1 | sing | 1.09Å | 0.00Å | |
| C10 | H2 | sing | 1.09Å | 0.00Å | |
| C10 | H3 | sing | 1.09Å | 0.00Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C8 | C2 | C9 | 111.6° | 110.5° |
| C8 | C2 | C3 | 109.8° | 110.4° |
| C8 | C2 | N1 | 111.0° | 110.4° |
| C2 | C8 | H12 | 109.5° | 109.5° |
| C2 | C8 | H13 | 109.5° | 109.5° |
| C2 | C8 | H14 | 109.5° | 109.5° |
| S3 | C3 | C2 | 120.8° | 125.3° |
| S3 | C3 | N4 | 123.8° | 125.3° |
| C3 | S3 | S1 | 85.7° | 100.0° |
| C9 | C2 | C3 | 112.6° | 110.4° |
| C9 | C2 | N1 | 112.6° | 110.4° |
| C2 | C9 | H15 | 109.5° | 109.5° |
| C2 | C9 | H16 | 109.5° | 109.5° |
| C2 | C9 | H17 | 109.5° | 109.5° |
| C3 | C2 | N1 | 98.5° | 104.5° |
| C2 | C3 | N4 | 115.3° | 109.4° |
| C2 | N1 | O1 | 123.2° | 111.0° |
| C2 | N1 | C5 | 117.9° | 102.3° |
| C3 | N4 | C5 | 104.9° | 110.6° |
| O1 | N1 | C5 | 118.9° | 111.0° |
| N1 | C5 | N4 | 103.2° | 105.9° |
| N1 | C5 | C7 | 114.4° | 110.1° |
| N1 | C5 | C6 | 107.2° | 110.2° |
| N4 | C5 | C7 | 111.1° | 110.2° |
| N4 | C5 | C6 | 110.4° | 110.2° |
| C7 | C5 | C6 | 110.4° | 110.1° |
| C5 | C7 | H9 | 109.5° | 109.5° |
| C5 | C7 | H10 | 109.5° | 109.5° |
| C5 | C7 | H11 | 109.4° | 109.4° |
| C5 | C6 | H6 | 109.5° | 109.4° |
| C5 | C6 | H7 | 109.5° | 109.4° |
| C5 | C6 | H8 | 109.5° | 109.5° |
| H6 | C6 | H7 | 109.5° | 109.4° |
| H6 | C6 | H8 | 109.5° | 109.5° |
| H7 | C6 | H8 | 109.4° | 109.5° |
| H9 | C7 | H10 | 109.5° | 109.5° |
| H9 | C7 | H11 | 109.5° | 109.5° |
| H10 | C7 | H11 | 109.4° | 109.5° |
| H12 | C8 | H13 | 109.5° | 109.4° |
| H12 | C8 | H14 | 109.4° | 109.4° |
| H13 | C8 | H14 | 109.5° | 109.5° |
| H15 | C9 | H16 | 109.4° | 109.4° |
| H15 | C9 | H17 | 109.4° | 109.5° |
| H16 | C9 | H17 | 109.5° | 109.5° |
| S3 | S1 | O3 | 90.0° | 104.3° |
| S3 | S1 | C10 | 90.0° | 104.5° |
| S3 | S1 | O2 | 90.0° | 104.3° |
| O3 | S1 | C10 | 90.0° | 110.6° |
| O3 | S1 | O2 | 90.0° | 121.0° |
| C10 | S1 | O2 | 90.0° | 110.5° |
| S1 | C10 | H1 | 90.0° | 109.5° |
| S1 | C10 | H2 | 90.0° | 109.5° |
| S1 | C10 | H3 | 90.0° | 109.5° |
| H1 | C10 | H2 | 90.0° | 109.4° |
| H1 | C10 | H3 | 90.0° | 109.4° |
| H2 | C10 | H3 | 90.0° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C8 | C2 | C3 | S3 | 70.0° | 44.7° |
| C8 | C2 | C9 | C3 | 124.0° | 122.5° |
| C8 | C2 | C9 | N1 | 125.6° | 122.4° |
| C8 | C2 | C3 | N1 | 116.1° | 118.7° |
| C8 | C2 | C3 | N4 | 112.8° | 135.3° |
| C8 | C2 | N1 | O1 | 67.6° | 97.4° |
| C8 | C2 | N1 | C5 | 110.4° | 144.1° |
| C2 | C8 | H12 | H13 | 120.0° | 120.0° |
| C2 | C8 | H12 | H14 | 120.0° | 120.0° |
| C2 | C8 | H13 | H14 | 120.0° | 120.1° |
| C8 | C2 | C9 | H15 | 180.0° | 176.6° |
| C8 | C2 | C9 | H16 | 60.0° | 63.5° |
| C8 | C2 | C9 | H17 | 60.0° | 56.5° |
| S3 | C3 | C2 | C9 | 55.0° | 77.8° |
| S3 | C3 | C2 | N4 | 177.1° | 180.0° |
| S3 | C3 | C2 | N1 | 173.9° | 163.4° |
| S3 | C3 | N4 | C5 | 176.1° | 179.9° |
| C3 | S3 | S1 | O3 | 90.0° | 41.1° |
| C3 | S3 | S1 | C10 | 90.0° | 75.0° |
| C3 | S3 | S1 | O2 | 90.0° | 168.9° |
| C9 | C2 | C3 | N1 | 118.9° | 118.8° |
| C9 | C2 | C3 | N4 | 122.1° | 102.1° |
| C9 | C2 | N1 | O1 | 58.4° | 25.1° |
| C9 | C2 | N1 | C5 | 123.7° | 93.4° |
| C9 | C2 | C8 | H12 | 180.0° | 61.0° |
| C9 | C2 | C8 | H13 | 60.0° | 59.0° |
| C9 | C2 | C8 | H14 | 60.0° | 179.0° |
| C2 | C9 | H15 | H16 | 120.0° | 120.0° |
| C2 | C9 | H15 | H17 | 120.0° | 120.0° |
| C2 | C9 | H16 | H17 | 120.0° | 120.0° |
| C3 | C2 | N1 | O1 | 177.3° | 143.8° |
| C3 | C2 | N1 | C5 | 4.7° | 25.4° |
| C2 | C3 | N4 | C5 | 0.9° | 0.1° |
| C3 | C2 | C8 | H12 | 54.4° | 61.5° |
| C3 | C2 | C8 | H13 | 65.6° | 178.5° |
| C3 | C2 | C8 | H14 | 174.4° | 58.5° |
| C3 | C2 | C9 | H15 | 56.0° | 54.1° |
| C3 | C2 | C9 | H16 | 176.0° | 174.0° |
| C3 | C2 | C9 | H17 | 64.0° | 66.0° |
| C2 | C3 | S3 | S1 | 102.4° | 180.0° |
| N1 | C2 | C3 | N4 | 3.2° | 16.6° |
| C2 | N1 | O1 | C5 | 178.0° | 113.1° |
| C2 | N1 | C5 | N4 | 4.4° | 25.9° |
| C2 | N1 | C5 | C7 | 116.3° | 145.0° |
| C2 | N1 | C5 | C6 | 121.0° | 93.3° |
| N1 | C2 | C8 | H12 | 53.5° | 176.5° |
| N1 | C2 | C8 | H13 | 173.5° | 63.5° |
| N1 | C2 | C8 | H14 | 66.5° | 56.5° |
| N1 | C2 | C9 | H15 | 54.4° | 61.0° |
| N1 | C2 | C9 | H16 | 65.6° | 59.0° |
| N1 | C2 | C9 | H17 | 174.3° | 179.0° |
| C3 | N4 | C5 | N1 | 1.9° | 16.9° |
| C3 | N4 | C5 | C7 | 121.1° | 136.0° |
| C3 | N4 | C5 | C6 | 116.1° | 102.3° |
| N4 | C3 | S3 | S1 | 80.7° | 0.0° |
| O1 | N1 | C5 | N4 | 177.5° | 144.3° |
| O1 | N1 | C5 | C7 | 61.7° | 96.6° |
| O1 | N1 | C5 | C6 | 61.0° | 25.1° |
| N1 | C5 | N4 | C7 | 123.0° | 119.1° |
| N1 | C5 | N4 | C6 | 114.2° | 119.2° |
| N1 | C5 | C7 | C6 | 120.9° | 121.7° |
| N1 | C5 | C6 | H6 | 180.0° | 66.4° |
| N1 | C5 | C6 | H7 | 60.0° | 173.7° |
| N1 | C5 | C6 | H8 | 60.0° | 53.6° |
| N1 | C5 | C7 | H9 | 180.0° | 60.0° |
| N1 | C5 | C7 | H10 | 60.0° | 180.0° |
| N1 | C5 | C7 | H11 | 60.0° | 60.0° |
| N4 | C5 | C7 | C6 | 122.8° | 121.8° |
| N4 | C5 | C6 | H6 | 68.3° | 50.2° |
| N4 | C5 | C6 | H7 | 171.6° | 69.7° |
| N4 | C5 | C6 | H8 | 51.7° | 170.2° |
| N4 | C5 | C7 | H9 | 63.7° | 176.5° |
| N4 | C5 | C7 | H10 | 56.3° | 63.5° |
| N4 | C5 | C7 | H11 | 176.2° | 56.5° |
| C7 | C5 | C6 | H6 | 54.9° | 171.9° |
| C7 | C5 | C6 | H7 | 65.1° | 52.0° |
| C7 | C5 | C6 | H8 | 174.9° | 68.0° |
| C5 | C7 | H9 | H10 | 120.0° | 120.0° |
| C5 | C7 | H9 | H11 | 120.0° | 120.0° |
| C5 | C7 | H10 | H11 | 119.9° | 120.0° |
| C5 | C6 | H6 | H7 | 120.0° | 119.9° |
| C5 | C6 | H6 | H8 | 120.0° | 120.0° |
| C5 | C6 | H7 | H8 | 120.0° | 120.1° |
| C6 | C5 | C7 | H9 | 59.1° | 61.7° |
| C6 | C5 | C7 | H10 | 179.1° | 58.3° |
| C6 | C5 | C7 | H11 | 60.9° | 178.3° |
| H6 | C6 | H7 | H8 | 120.0° | 120.0° |
| H9 | C7 | H10 | H11 | 120.0° | 120.0° |
| H12 | C8 | H13 | H14 | 119.9° | 119.9° |
| H15 | C9 | H16 | H17 | 119.9° | 120.0° |
| S3 | S1 | O3 | C10 | 90.0° | 111.8° |
| S3 | S1 | O3 | O2 | 90.0° | 116.7° |
| S3 | S1 | C10 | O2 | 90.0° | 111.7° |
| S3 | S1 | C10 | H1 | 90.0° | 60.0° |
| S3 | S1 | C10 | H2 | 90.0° | 180.0° |
| S3 | S1 | C10 | H3 | 90.0° | 60.0° |
| O3 | S1 | C10 | O2 | 90.0° | 136.7° |
| O3 | S1 | C10 | H1 | 90.0° | 171.6° |
| O3 | S1 | C10 | H2 | 90.0° | 68.4° |
| O3 | S1 | C10 | H3 | 90.0° | 51.6° |
| S1 | C10 | H1 | H2 | 90.0° | 120.0° |
| S1 | C10 | H1 | H3 | 90.0° | 120.0° |
| S1 | C10 | H2 | H3 | 90.0° | 120.0° |
| O2 | S1 | C10 | H1 | 90.0° | 51.7° |
| O2 | S1 | C10 | H2 | 90.0° | 68.3° |
| O2 | S1 | C10 | H3 | 90.0° | 171.7° |
| H1 | C10 | H2 | H3 | 90.0° | 119.9° |
