ZX1
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| S1 | O2 | doub | 1.42Å | 1.45Å | |
| S1 | O3 | doub | 1.42Å | 1.45Å | |
| S1 | O4 | sing | 1.52Å | 1.45Å | |
| S1 | N5 | sing | 1.66Å | 1.71Å | |
| N5 | C6 | sing | 1.47Å | 1.48Å | |
| C6 | C7 | sing | 1.55Å | 1.52Å | |
| C6 | C10 | sing | 1.54Å | 1.50Å | |
| C7 | C8 | sing | 1.55Å | 1.52Å | |
| C8 | N9 | sing | 1.47Å | 1.44Å | |
| N9 | C10 | sing | 1.47Å | 1.43Å | |
| N9 | C13 | sing | 1.35Å | 1.38Å | |
| C10 | C11 | sing | 1.51Å | 1.50Å | |
| C11 | O12 | doub | 1.21Å | 1.23Å | |
| C11 | OX0 | sing | 1.34Å | 1.65Å | |
| C13 | O14 | doub | 1.22Å | 1.23Å | |
| C13 | N15 | sing | 1.35Å | 1.37Å | |
| N15 | C16 | sing | 1.47Å | 1.44Å | |
| C16 | C17 | sing | 1.55Å | 1.52Å | |
| C16 | C22 | sing | 1.51Å | 1.52Å | |
| C17 | C18 | sing | 1.46Å | 1.51Å | |
| C18 | C19 | sing | 1.54Å | 1.52Å | |
| C19 | N20 | sing | 1.44Å | 1.49Å | |
| N20 | C21 | sing | 1.48Å | 1.49Å | |
| C21 | C22 | sing | 1.54Å | 1.52Å | |
| O4 | H4 | sing | 0.97Å | 0.95Å | |
| N5 | H5 | sing | 0.97Å | 1.00Å | |
| C6 | H6 | sing | 1.09Å | 1.10Å | |
| C7 | H71C | sing | 1.09Å | 1.10Å | |
| C7 | H72C | sing | 1.09Å | 1.10Å | |
| C10 | H10 | sing | 1.09Å | 1.10Å | |
| C8 | H81C | sing | 1.09Å | 1.10Å | |
| C8 | H82C | sing | 1.09Å | 1.10Å | |
| OX0 | HX0 | sing | 0.97Å | 0.95Å | |
| N15 | H15 | sing | 0.97Å | 1.00Å | |
| C16 | H16 | sing | 1.09Å | 1.10Å | |
| C17 | H171 | sing | 1.09Å | 1.10Å | |
| C17 | H172 | sing | 1.09Å | 1.10Å | |
| C22 | H221 | sing | 1.09Å | 1.10Å | |
| C22 | H222 | sing | 1.09Å | 1.10Å | |
| C18 | H181 | sing | 1.09Å | 1.10Å | |
| C18 | H182 | sing | 1.09Å | 1.10Å | |
| C19 | H191 | sing | 1.09Å | 1.10Å | |
| C19 | H192 | sing | 1.09Å | 1.10Å | |
| N20 | H20 | sing | 1.01Å | 1.00Å | |
| C21 | H211 | sing | 1.09Å | 1.10Å | |
| C21 | H212 | sing | 1.09Å | 1.10Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| O2 | S1 | O3 | 114.9° | 123.2° |
| O2 | S1 | O4 | 113.4° | 106.4° |
| O2 | S1 | N5 | 103.7° | 106.4° |
| O3 | S1 | O4 | 114.0° | 106.4° |
| O3 | S1 | N5 | 104.4° | 106.4° |
| O4 | S1 | N5 | 104.9° | 107.2° |
| S1 | O4 | H4 | 109.5° | 114.0° |
| S1 | N5 | C6 | 117.8° | 120.0° |
| S1 | N5 | H5 | 106.8° | 120.0° |
| N5 | C6 | C7 | 114.5° | 110.8° |
| N5 | C6 | C10 | 105.8° | 110.7° |
| C6 | N5 | H5 | 106.8° | 119.9° |
| N5 | C6 | H6 | 107.1° | 110.6° |
| C7 | C6 | C10 | 104.0° | 103.0° |
| C6 | C7 | C8 | 105.3° | 101.5° |
| C7 | C6 | H6 | 108.7° | 110.7° |
| C6 | C7 | H71C | 110.9° | 111.0° |
| C6 | C7 | H72C | 111.8° | 111.0° |
| C6 | C10 | N9 | 106.1° | 107.2° |
| C6 | C10 | C11 | 106.0° | 109.9° |
| C10 | C6 | H6 | 117.1° | 110.9° |
| C6 | C10 | H10 | 112.8° | 109.9° |
| C7 | C8 | N9 | 104.2° | 104.8° |
| C8 | C7 | H71C | 110.9° | 111.0° |
| C8 | C7 | H72C | 111.7° | 111.0° |
| C7 | C8 | H81C | 111.3° | 110.3° |
| C7 | C8 | H82C | 112.4° | 110.4° |
| C8 | N9 | C10 | 112.7° | 108.7° |
| C8 | N9 | C13 | 126.1° | 125.6° |
| N9 | C8 | H81C | 111.3° | 110.3° |
| N9 | C8 | H82C | 112.4° | 110.4° |
| C10 | N9 | C13 | 120.9° | 125.7° |
| N9 | C10 | C11 | 106.0° | 109.8° |
| N9 | C10 | H10 | 112.7° | 109.9° |
| N9 | C13 | O14 | 122.0° | 119.9° |
| N9 | C13 | N15 | 114.7° | 120.0° |
| C10 | C11 | O12 | 130.5° | 120.0° |
| C10 | C11 | OX0 | 112.4° | 120.0° |
| C11 | C10 | H10 | 112.8° | 110.1° |
| O12 | C11 | OX0 | 116.9° | 120.0° |
| C11 | OX0 | HX0 | 109.5° | 117.0° |
| O14 | C13 | N15 | 123.3° | 120.0° |
| C13 | N15 | C16 | 118.7° | 120.0° |
| C13 | N15 | H15 | 120.7° | 120.0° |
| N15 | C16 | C17 | 108.1° | 109.6° |
| N15 | C16 | C22 | 110.2° | 109.6° |
| C16 | N15 | H15 | 120.7° | 120.0° |
| N15 | C16 | H16 | 111.0° | 109.6° |
| C17 | C16 | C22 | 112.7° | 108.8° |
| C16 | C17 | C18 | 111.4° | 111.7° |
| C17 | C16 | H16 | 108.4° | 109.6° |
| C16 | C17 | H171 | 108.8° | 109.0° |
| C16 | C17 | H172 | 108.4° | 109.1° |
| C16 | C22 | C21 | 111.8° | 113.0° |
| C22 | C16 | H16 | 106.3° | 109.7° |
| C16 | C22 | H221 | 108.7° | 108.8° |
| C16 | C22 | H222 | 108.1° | 108.9° |
| C17 | C18 | C19 | 112.2° | 112.7° |
| C18 | C17 | H171 | 108.8° | 109.1° |
| C18 | C17 | H172 | 108.4° | 109.1° |
| C17 | C18 | H181 | 108.6° | 108.9° |
| C17 | C18 | H182 | 108.0° | 108.8° |
| C18 | C19 | N20 | 112.4° | 108.3° |
| C19 | C18 | H181 | 108.6° | 108.9° |
| C19 | C18 | H182 | 108.0° | 108.8° |
| C18 | C19 | H191 | 108.5° | 109.7° |
| C18 | C19 | H192 | 107.9° | 109.7° |
| C19 | N20 | C21 | 116.9° | 113.7° |
| N20 | C19 | H191 | 108.5° | 109.7° |
| N20 | C19 | H192 | 107.9° | 109.7° |
| C19 | N20 | H20 | 107.1° | 111.0° |
| N20 | C21 | C22 | 106.9° | 113.3° |
| C21 | N20 | H20 | 107.1° | 111.0° |
| N20 | C21 | H211 | 110.4° | 108.7° |
| N20 | C21 | H212 | 110.9° | 108.7° |
| C21 | C22 | H221 | 108.7° | 108.7° |
| C21 | C22 | H222 | 108.2° | 108.8° |
| C22 | C21 | H211 | 110.4° | 108.7° |
| C22 | C21 | H212 | 110.9° | 108.7° |
| H71C | C7 | H72C | 106.3° | 111.0° |
| H81C | C8 | H82C | 105.4° | 110.4° |
| H171 | C17 | H172 | 111.0° | 108.9° |
| H221 | C22 | H222 | 111.3° | 108.6° |
| H181 | C18 | H182 | 111.6° | 108.7° |
| H191 | C19 | H192 | 111.7° | 109.7° |
| H211 | C21 | H212 | 107.4° | 108.6° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| O2 | S1 | O3 | O4 | 133.2° | 123.0° |
| O2 | S1 | O3 | N5 | 112.9° | 122.9° |
| O2 | S1 | O4 | N5 | 112.5° | 113.5° |
| O2 | S1 | N5 | C6 | 81.5° | 48.6° |
| O2 | S1 | O4 | H4 | 6.1° | 66.5° |
| O2 | S1 | N5 | H5 | 158.6° | 131.5° |
| O3 | S1 | O4 | N5 | 113.6° | 113.5° |
| O3 | S1 | N5 | C6 | 39.2° | 178.5° |
| O3 | S1 | O4 | H4 | 140.1° | 66.5° |
| O3 | S1 | N5 | H5 | 80.8° | 1.5° |
| O4 | S1 | N5 | C6 | 159.3° | 65.0° |
| O4 | S1 | N5 | H5 | 39.4° | 115.0° |
| S1 | N5 | C6 | H5 | 120.0° | 180.0° |
| S1 | N5 | C6 | C7 | 61.7° | 96.4° |
| S1 | N5 | C6 | C10 | 175.5° | 150.0° |
| N5 | S1 | O4 | H4 | 106.4° | 180.0° |
| S1 | N5 | C6 | H6 | 58.9° | 26.7° |
| N5 | C6 | C7 | C10 | 114.9° | 118.4° |
| N5 | C6 | C7 | H6 | 119.7° | 123.0° |
| N5 | C6 | C10 | H6 | 119.1° | 123.1° |
| N5 | C6 | C7 | C8 | 143.0° | 82.9° |
| N5 | C6 | C10 | N9 | 145.0° | 96.2° |
| N5 | C6 | C10 | C11 | 32.6° | 23.2° |
| N5 | C6 | C7 | H71C | 23.0° | 35.1° |
| N5 | C6 | C7 | H72C | 95.5° | 159.1° |
| N5 | C6 | C10 | H10 | 91.2° | 144.4° |
| C7 | C6 | C10 | H6 | 120.0° | 118.4° |
| C6 | C7 | C8 | H71C | 120.0° | 118.0° |
| C6 | C7 | C8 | H72C | 121.6° | 118.0° |
| C6 | C7 | C8 | N9 | 21.5° | 37.0° |
| C7 | C6 | C10 | N9 | 24.1° | 22.3° |
| C7 | C6 | C10 | C11 | 88.3° | 141.6° |
| C7 | C6 | N5 | H5 | 178.4° | 83.6° |
| C6 | C7 | H71C | H72C | 121.7° | 123.9° |
| C7 | C6 | C10 | H10 | 147.9° | 97.1° |
| C6 | C7 | C8 | H81C | 141.5° | 81.8° |
| C6 | C7 | C8 | H82C | 100.5° | 155.9° |
| C10 | C6 | C7 | C8 | 28.1° | 35.5° |
| C6 | C10 | N9 | C8 | 11.2° | 1.0° |
| C6 | C10 | N9 | C11 | 112.4° | 119.4° |
| C6 | C10 | N9 | H10 | 123.8° | 119.4° |
| C6 | C10 | N9 | C13 | 174.4° | 178.9° |
| C6 | C10 | C11 | H10 | 123.8° | 121.2° |
| C6 | C10 | C11 | O12 | 67.9° | 100.0° |
| C6 | C10 | C11 | OX0 | 106.6° | 80.1° |
| C10 | C6 | N5 | H5 | 64.5° | 30.0° |
| C10 | C6 | C7 | H71C | 91.9° | 153.6° |
| C10 | C6 | C7 | H72C | 149.6° | 82.5° |
| C7 | C8 | N9 | H81C | 120.0° | 118.8° |
| C7 | C8 | N9 | H82C | 122.0° | 118.9° |
| C7 | C8 | N9 | C10 | 6.6° | 24.1° |
| C7 | C8 | N9 | C13 | 167.5° | 155.8° |
| C8 | C7 | C6 | H6 | 97.4° | 154.1° |
| C8 | C7 | H71C | H72C | 121.7° | 123.9° |
| C7 | C8 | H81C | H82C | 122.2° | 122.3° |
| C8 | N9 | C10 | C13 | 174.4° | 179.9° |
| C8 | N9 | C10 | C11 | 101.2° | 118.4° |
| C8 | N9 | C13 | O14 | 163.4° | 180.0° |
| C8 | N9 | C13 | N15 | 17.2° | 0.1° |
| N9 | C8 | C7 | H71C | 98.5° | 155.0° |
| N9 | C8 | C7 | H72C | 143.0° | 81.1° |
| C8 | N9 | C10 | H10 | 135.0° | 120.4° |
| N9 | C8 | H81C | H82C | 122.1° | 122.3° |
| N9 | C10 | C11 | H10 | 123.8° | 121.1° |
| N9 | C10 | C11 | O12 | 44.6° | 17.7° |
| N9 | C10 | C11 | OX0 | 141.0° | 162.1° |
| C10 | N9 | C13 | O14 | 10.2° | 0.1° |
| C10 | N9 | C13 | N15 | 169.2° | 180.0° |
| N9 | C10 | C6 | H6 | 95.8° | 140.7° |
| C10 | N9 | C8 | H81C | 126.6° | 94.7° |
| C10 | N9 | C8 | H82C | 115.4° | 142.9° |
| C13 | N9 | C10 | C11 | 73.3° | 61.7° |
| N9 | C13 | O14 | N15 | 179.3° | 179.9° |
| N9 | C13 | N15 | C16 | 179.1° | 180.0° |
| C13 | N9 | C10 | H10 | 50.5° | 59.5° |
| C13 | N9 | C8 | H81C | 47.4° | 85.4° |
| C13 | N9 | C8 | H82C | 70.5° | 37.0° |
| N9 | C13 | N15 | H15 | 0.9° | 0.1° |
| C10 | C11 | O12 | OX0 | 174.2° | 179.9° |
| C11 | C10 | C6 | H6 | 151.8° | 100.0° |
| C10 | C11 | OX0 | HX0 | 175.3° | 180.0° |
| O12 | C11 | C10 | H10 | 168.3° | 138.8° |
| O12 | C11 | OX0 | HX0 | 0.0° | 0.1° |
| OX0 | C11 | C10 | H10 | 17.2° | 41.1° |
| O14 | C13 | N15 | C16 | 0.3° | 0.0° |
| O14 | C13 | N15 | H15 | 179.7° | 180.0° |
| C13 | N15 | C16 | H15 | 180.0° | 180.0° |
| C13 | N15 | C16 | C17 | 116.2° | 155.0° |
| C13 | N15 | C16 | C22 | 120.2° | 85.7° |
| C13 | N15 | C16 | H16 | 2.7° | 34.7° |
| N15 | C16 | C17 | C22 | 122.1° | 119.8° |
| N15 | C16 | C17 | H16 | 120.5° | 120.3° |
| N15 | C16 | C22 | H16 | 120.4° | 120.4° |
| N15 | C16 | C17 | C18 | 163.7° | 163.0° |
| N15 | C16 | C22 | C21 | 178.8° | 148.4° |
| N15 | C16 | C17 | H171 | 76.3° | 76.4° |
| N15 | C16 | C17 | H172 | 44.5° | 42.4° |
| N15 | C16 | C22 | H221 | 58.8° | 27.6° |
| N15 | C16 | C22 | H222 | 62.2° | 90.6° |
| C17 | C16 | C22 | H16 | 118.7° | 119.9° |
| C16 | C17 | C18 | H171 | 120.0° | 120.6° |
| C16 | C17 | C18 | H172 | 119.2° | 120.6° |
| C16 | C17 | C18 | C19 | 93.0° | 61.4° |
| C17 | C16 | C22 | C21 | 60.3° | 91.8° |
| C17 | C16 | N15 | H15 | 63.8° | 25.0° |
| C16 | C17 | H171 | H172 | 119.2° | 118.9° |
| C17 | C16 | C22 | H221 | 179.7° | 147.4° |
| C17 | C16 | C22 | H222 | 58.7° | 29.2° |
| C16 | C17 | C18 | H181 | 147.0° | 177.6° |
| C16 | C17 | C18 | H182 | 25.8° | 59.4° |
| C22 | C16 | C17 | C18 | 74.3° | 77.2° |
| C16 | C22 | C21 | N20 | 80.2° | 42.3° |
| C16 | C22 | C21 | H221 | 120.0° | 120.9° |
| C16 | C22 | C21 | H222 | 119.0° | 121.0° |
| C22 | C16 | N15 | H15 | 59.8° | 94.4° |
| C22 | C16 | C17 | H171 | 45.7° | 43.4° |
| C22 | C16 | C17 | H172 | 166.5° | 162.1° |
| C16 | C22 | H221 | H222 | 119.0° | 118.3° |
| C16 | C22 | C21 | H211 | 159.8° | 163.3° |
| C16 | C22 | C21 | H212 | 40.8° | 78.7° |
| C17 | C18 | C19 | H181 | 120.0° | 120.9° |
| C17 | C18 | C19 | H182 | 118.8° | 120.8° |
| C17 | C18 | C19 | N20 | 47.0° | 81.3° |
| C18 | C17 | C16 | H16 | 43.2° | 42.7° |
| C18 | C17 | H171 | H172 | 119.2° | 118.9° |
| C17 | C18 | H181 | H182 | 118.9° | 118.4° |
| C17 | C18 | C19 | H191 | 73.0° | 38.4° |
| C17 | C18 | C19 | H192 | 165.7° | 158.9° |
| C18 | C19 | N20 | H191 | 120.0° | 119.7° |
| C18 | C19 | N20 | H192 | 118.8° | 119.7° |
| C18 | C19 | N20 | C21 | 36.6° | 95.4° |
| C19 | C18 | C17 | H171 | 27.0° | 59.1° |
| C19 | C18 | C17 | H172 | 147.7° | 177.9° |
| C19 | C18 | H181 | H182 | 118.9° | 118.4° |
| C18 | C19 | H191 | H192 | 118.8° | 120.5° |
| C18 | C19 | N20 | H20 | 83.4° | 138.7° |
| C19 | N20 | C21 | H20 | 120.0° | 125.9° |
| C19 | N20 | C21 | C22 | 94.5° | 41.9° |
| N20 | C19 | C18 | H181 | 167.0° | 157.8° |
| N20 | C19 | C18 | H182 | 71.9° | 39.5° |
| N20 | C19 | H191 | H192 | 118.8° | 120.6° |
| C19 | N20 | C21 | H211 | 145.5° | 79.1° |
| C19 | N20 | C21 | H212 | 26.5° | 162.8° |
| N20 | C21 | C22 | H211 | 120.0° | 121.0° |
| N20 | C21 | C22 | H212 | 121.0° | 120.9° |
| N20 | C21 | C22 | H221 | 159.8° | 163.1° |
| N20 | C21 | C22 | H222 | 38.8° | 78.7° |
| C21 | N20 | C19 | H191 | 156.7° | 24.3° |
| C21 | N20 | C19 | H192 | 82.1° | 144.9° |
| N20 | C21 | H211 | H212 | 121.1° | 118.1° |
| C21 | C22 | C16 | H16 | 58.4° | 28.1° |
| C21 | C22 | H221 | H222 | 119.1° | 118.3° |
| C22 | C21 | N20 | H20 | 25.5° | 167.8° |
| C22 | C21 | H211 | H212 | 121.0° | 118.2° |
| H5 | N5 | C6 | H6 | 61.0° | 153.3° |
| H6 | C6 | C7 | H71C | 142.6° | 87.9° |
| H6 | C6 | C7 | H72C | 24.2° | 36.0° |
| H6 | C6 | C10 | H10 | 28.0° | 21.3° |
| H71C | C7 | C8 | H81C | 21.5° | 36.2° |
| H71C | C7 | C8 | H82C | 139.5° | 86.1° |
| H72C | C7 | C8 | H81C | 97.0° | 160.2° |
| H72C | C7 | C8 | H82C | 21.1° | 37.8° |
| H15 | N15 | C16 | H16 | 177.3° | 145.2° |
| H16 | C16 | C17 | H171 | 163.2° | 163.3° |
| H16 | C16 | C17 | H172 | 76.0° | 77.9° |
| H16 | C16 | C22 | H221 | 61.6° | 92.8° |
| H16 | C16 | C22 | H222 | 177.4° | 149.0° |
| H171 | C17 | C18 | H181 | 93.1° | 61.8° |
| H171 | C17 | C18 | H182 | 145.8° | 179.9° |
| H172 | C17 | C18 | H181 | 27.7° | 57.0° |
| H172 | C17 | C18 | H182 | 93.4° | 61.3° |
| H221 | C22 | C21 | H211 | 39.8° | 75.9° |
| H221 | C22 | C21 | H212 | 79.2° | 42.2° |
| H222 | C22 | C21 | H211 | 81.2° | 42.3° |
| H222 | C22 | C21 | H212 | 159.8° | 160.4° |
| H181 | C18 | C19 | H191 | 46.9° | 82.6° |
| H181 | C18 | C19 | H192 | 74.3° | 38.0° |
| H182 | C18 | C19 | H191 | 168.1° | 159.1° |
| H182 | C18 | C19 | H192 | 46.9° | 80.3° |
| H191 | C19 | N20 | H20 | 36.7° | 101.6° |
| H192 | C19 | N20 | H20 | 157.9° | 19.0° |
| H20 | N20 | C21 | H211 | 94.5° | 46.8° |
| H20 | N20 | C21 | H212 | 146.6° | 71.2° |
