NVZ
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| N1 | C3 | sing | 1.34Å | 1.41Å | |
| N1 | C5 | sing | 1.47Å | 1.42Å | |
| N1 | C17 | sing | 1.35Å | 1.37Å | |
| S1 | C2 | sing | 1.84Å | 1.82Å | |
| S1 | C6 | sing | 1.84Å | 1.82Å | |
| C2 | C4 | sing | 1.54Å | 1.54Å | |
| C2 | C7 | sing | 1.53Å | 1.52Å | |
| N2 | C3 | sing | 1.34Å | 1.31Å | |
| N2 | C4 | sing | 1.47Å | 1.47Å | |
| C3 | O3 | doub | 1.21Å | 1.22Å | |
| C4 | C5 | sing | 1.53Å | 1.53Å | |
| C5 | C6 | sing | 1.54Å | 1.54Å | |
| C7 | C8 | sing | 1.53Å | 1.49Å | |
| C8 | C9 | sing | 1.53Å | 1.57Å | |
| C9 | C10 | sing | 1.53Å | 1.53Å | |
| C10 | C11 | sing | 1.51Å | 1.52Å | |
| C11 | O11 | doub | 1.21Å | 1.24Å | |
| C11 | O12 | sing | 1.34Å | 1.25Å | |
| C17 | C18 | sing | 1.51Å | 1.47Å | |
| C17 | O19 | doub | 1.21Å | 1.31Å | |
| C2 | H2 | sing | 1.09Å | 1.10Å | |
| N2 | HN2 | sing | 0.97Å | 1.00Å | |
| C4 | H4 | sing | 1.09Å | 1.10Å | |
| C5 | H5 | sing | 1.09Å | 1.10Å | |
| C6 | H6 | sing | 1.09Å | 1.10Å | |
| C6 | H6A | sing | 1.09Å | 1.10Å | |
| C7 | H7 | sing | 1.09Å | 1.10Å | |
| C7 | H7A | sing | 1.09Å | 1.10Å | |
| C8 | H8 | sing | 1.09Å | 1.10Å | |
| C8 | H8A | sing | 1.09Å | 1.10Å | |
| C9 | H9 | sing | 1.09Å | 1.10Å | |
| C9 | H9A | sing | 1.09Å | 1.10Å | |
| C10 | H10 | sing | 1.09Å | 1.10Å | |
| C10 | H10A | sing | 1.09Å | 1.10Å | |
| O12 | HO12 | sing | 0.97Å | 0.95Å | |
| C18 | H18 | sing | 1.09Å | 1.10Å | |
| C18 | H18A | sing | 1.09Å | 1.10Å | |
| C18 | H18B | sing | 1.09Å | 1.10Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C3 | N1 | C5 | 115.3° | 109.0° |
| C3 | N1 | C17 | 125.6° | 125.5° |
| N1 | C3 | N2 | 106.5° | 113.9° |
| N1 | C3 | O3 | 131.7° | 123.1° |
| C5 | N1 | C17 | 114.0° | 125.5° |
| N1 | C5 | C4 | 99.0° | 104.1° |
| N1 | C5 | C6 | 112.3° | 109.2° |
| N1 | C5 | H5 | 115.2° | 110.3° |
| N1 | C17 | C18 | 111.7° | 120.0° |
| N1 | C17 | O19 | 128.1° | 120.0° |
| C2 | S1 | C6 | 90.7° | 94.8° |
| S1 | C2 | C4 | 102.9° | 102.7° |
| S1 | C2 | C7 | 112.4° | 110.8° |
| S1 | C2 | H2 | 113.3° | 110.7° |
| S1 | C6 | C5 | 105.0° | 102.7° |
| S1 | C6 | H6 | 111.0° | 110.7° |
| S1 | C6 | H6A | 111.0° | 110.8° |
| C4 | C2 | C7 | 113.3° | 110.8° |
| C2 | C4 | N2 | 116.0° | 109.2° |
| C2 | C4 | C5 | 106.7° | 112.4° |
| C4 | C2 | H2 | 112.4° | 110.7° |
| C2 | C4 | H4 | 105.9° | 110.3° |
| C2 | C7 | C8 | 116.2° | 109.5° |
| C7 | C2 | H2 | 102.9° | 110.9° |
| C2 | C7 | H7 | 107.3° | 109.4° |
| C2 | C7 | H7A | 107.3° | 109.5° |
| C3 | N2 | C4 | 111.2° | 109.0° |
| N2 | C3 | O3 | 121.7° | 123.1° |
| C3 | N2 | HN2 | 124.4° | 125.5° |
| N2 | C4 | C5 | 106.0° | 104.0° |
| C4 | N2 | HN2 | 124.4° | 125.5° |
| N2 | C4 | H4 | 106.6° | 110.2° |
| C4 | C5 | C6 | 111.7° | 112.3° |
| C5 | C4 | H4 | 116.0° | 110.5° |
| C4 | C5 | H5 | 115.8° | 110.3° |
| C6 | C5 | H5 | 103.3° | 110.5° |
| C5 | C6 | H6 | 111.0° | 110.7° |
| C5 | C6 | H6A | 111.0° | 110.8° |
| C7 | C8 | C9 | 109.7° | 109.5° |
| C8 | C7 | H7 | 107.3° | 109.5° |
| C8 | C7 | H7A | 107.3° | 109.5° |
| C7 | C8 | H8 | 109.4° | 109.4° |
| C7 | C8 | H8A | 109.4° | 109.5° |
| C8 | C9 | C10 | 108.9° | 109.5° |
| C9 | C8 | H8 | 109.4° | 109.5° |
| C9 | C8 | H8A | 109.4° | 109.5° |
| C8 | C9 | H9 | 109.6° | 109.5° |
| C8 | C9 | H9A | 109.6° | 109.5° |
| C9 | C10 | C11 | 111.8° | 109.5° |
| C10 | C9 | H9 | 109.7° | 109.5° |
| C10 | C9 | H9A | 109.6° | 109.5° |
| C9 | C10 | H10 | 108.7° | 109.4° |
| C9 | C10 | H10A | 108.7° | 109.5° |
| C10 | C11 | O11 | 121.0° | 120.0° |
| C10 | C11 | O12 | 118.8° | 120.0° |
| C11 | C10 | H10 | 108.7° | 109.5° |
| C11 | C10 | H10A | 108.7° | 109.5° |
| O11 | C11 | O12 | 120.2° | 120.0° |
| C11 | O12 | HO12 | 109.5° | 117.0° |
| C18 | C17 | O19 | 119.4° | 120.0° |
| C17 | C18 | H18 | 109.5° | 109.5° |
| C17 | C18 | H18A | 109.5° | 109.5° |
| C17 | C18 | H18B | 109.4° | 109.5° |
| H6 | C6 | H6A | 107.9° | 110.8° |
| H7 | C7 | H7A | 111.5° | 109.5° |
| H8 | C8 | H8A | 109.5° | 109.4° |
| H9 | C9 | H9A | 109.3° | 109.5° |
| H10 | C10 | H10A | 110.2° | 109.4° |
| H18 | C18 | H18A | 109.4° | 109.4° |
| H18 | C18 | H18B | 109.5° | 109.5° |
| H18A | C18 | H18B | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C3 | N1 | C5 | C17 | 156.2° | 179.8° |
| N1 | C3 | N2 | O3 | 177.2° | 180.0° |
| N1 | C3 | N2 | C4 | 1.6° | 0.1° |
| C3 | N1 | C5 | C4 | 14.5° | 0.0° |
| C3 | N1 | C5 | C6 | 103.6° | 120.1° |
| C3 | N1 | C17 | C18 | 3.5° | 175.8° |
| C3 | N1 | C17 | O19 | 172.9° | 4.2° |
| N1 | C3 | N2 | HN2 | 178.4° | 180.0° |
| C3 | N1 | C5 | H5 | 138.5° | 118.3° |
| N1 | C5 | C6 | S1 | 95.7° | 90.3° |
| N1 | C5 | C4 | C2 | 136.4° | 118.0° |
| C5 | N1 | C3 | N2 | 11.1° | 0.0° |
| N1 | C5 | C4 | N2 | 12.2° | 0.0° |
| C5 | N1 | C3 | O3 | 172.0° | 180.0° |
| N1 | C5 | C4 | C6 | 118.5° | 118.0° |
| N1 | C5 | C4 | H5 | 123.7° | 118.3° |
| N1 | C5 | C6 | H5 | 124.8° | 121.5° |
| C5 | N1 | C17 | C18 | 149.8° | 4.5° |
| C5 | N1 | C17 | O19 | 19.6° | 175.5° |
| N1 | C5 | C4 | H4 | 105.9° | 118.3° |
| N1 | C5 | C6 | H6 | 24.4° | 28.0° |
| N1 | C5 | C6 | H6A | 144.3° | 151.4° |
| C17 | N1 | C3 | N2 | 141.9° | 179.7° |
| C17 | N1 | C3 | O3 | 34.9° | 0.3° |
| C17 | N1 | C5 | C4 | 141.7° | 179.8° |
| C17 | N1 | C5 | C6 | 100.2° | 60.1° |
| N1 | C17 | C18 | O19 | 170.4° | 180.0° |
| C17 | N1 | C5 | H5 | 17.7° | 61.5° |
| N1 | C17 | C18 | H18 | 170.4° | 5.4° |
| N1 | C17 | C18 | H18A | 50.5° | 125.3° |
| N1 | C17 | C18 | H18B | 69.6° | 114.6° |
| S1 | C2 | C4 | C7 | 121.7° | 118.3° |
| S1 | C2 | C4 | H2 | 122.2° | 118.2° |
| S1 | C2 | C7 | H2 | 122.2° | 123.3° |
| S1 | C2 | C4 | N2 | 75.6° | 90.3° |
| S1 | C2 | C4 | C5 | 42.2° | 24.6° |
| C2 | S1 | C6 | C5 | 34.5° | 34.7° |
| S1 | C2 | C7 | C8 | 79.0° | 66.4° |
| S1 | C2 | C4 | H4 | 166.3° | 148.4° |
| C2 | S1 | C6 | H6 | 154.6° | 153.0° |
| C2 | S1 | C6 | H6A | 85.5° | 83.7° |
| S1 | C2 | C7 | H7 | 41.1° | 53.6° |
| S1 | C2 | C7 | H7A | 161.0° | 173.5° |
| C6 | S1 | C2 | C4 | 45.1° | 34.7° |
| C6 | S1 | C2 | C7 | 167.4° | 153.0° |
| S1 | C6 | C5 | C4 | 14.5° | 24.7° |
| S1 | C6 | C5 | H6 | 120.0° | 118.3° |
| S1 | C6 | C5 | H6A | 120.0° | 118.4° |
| C6 | S1 | C2 | H2 | 76.5° | 83.6° |
| S1 | C6 | C5 | H5 | 139.6° | 148.2° |
| S1 | C6 | H6 | H6A | 121.8° | 123.4° |
| C4 | C2 | C7 | H2 | 121.6° | 123.3° |
| C2 | C4 | N2 | C3 | 125.3° | 120.2° |
| C2 | C4 | N2 | C5 | 118.2° | 120.2° |
| C2 | C4 | N2 | H4 | 117.7° | 121.3° |
| C2 | C4 | C5 | H4 | 117.7° | 123.7° |
| C2 | C4 | C5 | C6 | 18.0° | 0.1° |
| C4 | C2 | C7 | C8 | 164.9° | 179.7° |
| C2 | C4 | N2 | HN2 | 54.7° | 59.8° |
| C2 | C4 | C5 | H5 | 99.9° | 123.7° |
| C4 | C2 | C7 | H7 | 75.1° | 59.7° |
| C4 | C2 | C7 | H7A | 44.9° | 60.2° |
| C7 | C2 | C4 | N2 | 46.0° | 28.0° |
| C7 | C2 | C4 | C5 | 163.9° | 142.9° |
| C2 | C7 | C8 | H7 | 120.0° | 120.0° |
| C2 | C7 | C8 | H7A | 120.0° | 120.0° |
| C2 | C7 | C8 | C9 | 173.0° | NaN° |
| C7 | C2 | C4 | H4 | 72.0° | 93.2° |
| C2 | C7 | H7 | H7A | 117.2° | 119.9° |
| C2 | C7 | C8 | H8 | 53.0° | 60.0° |
| C2 | C7 | C8 | H8A | 67.0° | 60.0° |
| C3 | N2 | C4 | HN2 | 180.0° | 180.0° |
| C3 | N2 | C4 | C5 | 7.1° | 0.0° |
| C3 | N2 | C4 | H4 | 117.0° | 118.5° |
| C4 | N2 | C3 | O3 | 178.8° | 180.0° |
| N2 | C4 | C5 | H4 | 118.1° | 118.3° |
| N2 | C4 | C5 | C6 | 106.3° | 118.1° |
| N2 | C4 | C2 | H2 | 162.2° | 151.4° |
| N2 | C4 | C5 | H5 | 135.9° | 118.3° |
| O3 | C3 | N2 | HN2 | 1.1° | 0.0° |
| C4 | C5 | C6 | H5 | 125.1° | 123.6° |
| C5 | C4 | C2 | H2 | 80.0° | 93.7° |
| C5 | C4 | N2 | HN2 | 172.9° | 180.0° |
| C4 | C5 | C6 | H6 | 134.5° | 142.9° |
| C4 | C5 | C6 | H6A | 105.5° | 93.7° |
| C6 | C5 | C4 | H4 | 135.6° | 123.7° |
| C5 | C6 | H6 | H6A | 121.8° | 123.3° |
| C7 | C8 | C9 | H8 | 120.0° | 120.0° |
| C7 | C8 | C9 | H8A | 120.0° | 120.1° |
| C7 | C8 | C9 | C10 | 178.7° | 180.0° |
| C8 | C7 | C2 | H2 | 43.2° | 56.9° |
| C8 | C7 | H7 | H7A | 117.3° | 120.1° |
| C7 | C8 | H8 | H8A | 119.9° | 120.0° |
| C7 | C8 | C9 | H9 | 61.4° | 60.0° |
| C7 | C8 | C9 | H9A | 58.7° | 60.0° |
| C8 | C9 | C10 | H9 | 120.0° | 120.0° |
| C8 | C9 | C10 | H9A | 120.0° | 120.0° |
| C8 | C9 | C10 | C11 | 70.4° | 180.0° |
| C9 | C8 | C7 | H7 | 67.0° | 60.0° |
| C9 | C8 | C7 | H7A | 53.0° | 60.0° |
| C9 | C8 | H8 | H8A | 119.9° | 120.0° |
| C8 | C9 | H9 | H9A | 120.2° | 120.0° |
| C8 | C9 | C10 | H10 | 49.7° | 60.0° |
| C8 | C9 | C10 | H10A | 169.6° | 59.9° |
| C9 | C10 | C11 | H10 | 120.0° | 120.0° |
| C9 | C10 | C11 | H10A | 120.0° | 120.0° |
| C9 | C10 | C11 | O11 | 144.4° | 0.0° |
| C9 | C10 | C11 | O12 | 35.2° | 180.0° |
| C10 | C9 | C8 | H8 | 58.6° | 60.0° |
| C10 | C9 | C8 | H8A | 61.3° | 59.9° |
| C10 | C9 | H9 | H9A | 120.2° | 120.0° |
| C9 | C10 | H10 | H10A | 119.0° | 119.9° |
| C10 | C11 | O11 | O12 | 179.6° | 180.0° |
| C11 | C10 | C9 | H9 | 169.6° | 60.0° |
| C11 | C10 | C9 | H9A | 49.6° | 60.0° |
| C11 | C10 | H10 | H10A | 119.1° | 120.0° |
| C10 | C11 | O12 | HO12 | 179.6° | 180.0° |
| O11 | C11 | C10 | H10 | 24.4° | 120.0° |
| O11 | C11 | C10 | H10A | 95.6° | 120.1° |
| O11 | C11 | O12 | HO12 | 0.0° | 0.0° |
| O12 | C11 | C10 | H10 | 155.2° | 60.0° |
| O12 | C11 | C10 | H10A | 84.8° | 60.0° |
| C17 | C18 | H18 | H18A | 120.0° | 120.0° |
| C17 | C18 | H18 | H18B | 120.0° | 120.0° |
| C17 | C18 | H18A | H18B | 120.0° | 120.1° |
| O19 | C17 | C18 | H18 | 0.0° | 174.6° |
| O19 | C17 | C18 | H18A | 120.0° | 54.7° |
| O19 | C17 | C18 | H18B | 120.0° | 65.4° |
| H2 | C2 | C4 | H4 | 44.1° | 30.2° |
| H2 | C2 | C7 | H7 | 163.3° | 176.9° |
| H2 | C2 | C7 | H7A | 76.8° | 63.1° |
| HN2 | N2 | C4 | H4 | 63.0° | 61.5° |
| H4 | C4 | C5 | H5 | 17.8° | 0.0° |
| H5 | C5 | C6 | H6 | 100.4° | 93.5° |
| H5 | C5 | C6 | H6A | 19.6° | 29.9° |
| H7 | C7 | C8 | H8 | 173.0° | 180.0° |
| H7 | C7 | C8 | H8A | 53.0° | 60.0° |
| H7A | C7 | C8 | H8 | 67.0° | 60.0° |
| H7A | C7 | C8 | H8A | 173.0° | 180.0° |
| H8 | C8 | C9 | H9 | 178.6° | 180.0° |
| H8 | C8 | C9 | H9A | 61.3° | 60.0° |
| H8A | C8 | C9 | H9 | 58.7° | 60.1° |
| H8A | C8 | C9 | H9A | 178.7° | 180.0° |
| H9 | C9 | C10 | H10 | 70.3° | 180.0° |
| H9 | C9 | C10 | H10A | 49.7° | 60.1° |
| H9A | C9 | C10 | H10 | 169.6° | 60.0° |
| H9A | C9 | C10 | H10A | 70.4° | 179.9° |
| H18 | C18 | H18A | H18B | 120.0° | 120.0° |
