X1E
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| O13 | C11 | sing | 1.34Å | 1.25Å | |
| C11 | O12 | doub | 1.21Å | 1.25Å | |
| C11 | C3 | sing | 1.51Å | 1.51Å | |
| C3 | C2 | sing | 1.55Å | 1.53Å | |
| C3 | N4 | sing | 1.47Å | 1.45Å | |
| C2 | C10 | sing | 1.53Å | 1.53Å | |
| C2 | C9 | sing | 1.53Å | 1.52Å | |
| C2 | S1 | sing | 1.84Å | 1.77Å | |
| N4 | C7 | sing | 1.35Å | 1.31Å | |
| N4 | C5 | sing | 1.46Å | 1.44Å | |
| C7 | O8 | doub | 1.21Å | 1.22Å | |
| C7 | C6 | sing | 1.50Å | 1.50Å | |
| C6 | N14 | sing | 1.47Å | 1.45Å | |
| C6 | C5 | sing | 1.52Å | 1.54Å | |
| C5 | S1 | sing | 1.83Å | 1.76Å | |
| O13 | H13 | sing | 0.97Å | 0.95Å | |
| C3 | H3 | sing | 1.09Å | 1.10Å | |
| C10 | H101 | sing | 1.09Å | 1.10Å | |
| C10 | H102 | sing | 1.09Å | 1.10Å | |
| C10 | H103 | sing | 1.09Å | 1.10Å | |
| C9 | H91C | sing | 1.09Å | 1.10Å | |
| C9 | H92C | sing | 1.09Å | 1.10Å | |
| C9 | H93C | sing | 1.09Å | 1.10Å | |
| C5 | H5 | sing | 1.09Å | 1.10Å | |
| C6 | H6 | sing | 1.09Å | 1.10Å | |
| N14 | H141 | sing | 1.01Å | 1.00Å | |
| N14 | H142 | sing | 1.01Å | 1.00Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| O13 | C11 | O12 | 121.5° | 119.9° |
| O13 | C11 | C3 | 120.0° | 120.1° |
| C11 | O13 | H13 | 109.5° | 117.1° |
| O12 | C11 | C3 | 118.5° | 120.0° |
| C11 | C3 | C2 | 112.6° | 109.4° |
| C11 | C3 | N4 | 114.5° | 109.4° |
| C11 | C3 | H3 | 101.0° | 109.4° |
| C2 | C3 | N4 | 98.2° | 109.9° |
| C3 | C2 | C10 | 115.3° | 111.3° |
| C3 | C2 | C9 | 109.2° | 111.3° |
| C3 | C2 | S1 | 104.8° | 99.8° |
| C2 | C3 | H3 | 116.6° | 109.3° |
| C3 | N4 | C7 | 136.7° | 118.4° |
| C3 | N4 | C5 | 123.3° | 115.0° |
| N4 | C3 | H3 | 114.8° | 109.4° |
| C10 | C2 | C9 | 108.8° | 111.2° |
| C10 | C2 | S1 | 108.8° | 111.3° |
| C2 | C10 | H101 | 109.5° | 109.5° |
| C2 | C10 | H102 | 109.5° | 109.5° |
| C2 | C10 | H103 | 109.4° | 109.5° |
| C9 | C2 | S1 | 109.8° | 111.4° |
| C2 | C9 | H91C | 109.5° | 109.5° |
| C2 | C9 | H92C | 109.5° | 109.5° |
| C2 | C9 | H93C | 109.5° | 109.5° |
| C2 | S1 | C5 | 101.9° | 94.7° |
| C7 | N4 | C5 | 98.4° | 92.5° |
| N4 | C7 | O8 | 136.4° | 133.3° |
| N4 | C7 | C6 | 90.7° | 93.5° |
| N4 | C5 | C6 | 84.2° | 88.1° |
| N4 | C5 | S1 | 92.5° | 105.3° |
| N4 | C5 | H5 | 136.4° | 115.8° |
| O8 | C7 | C6 | 132.8° | 133.3° |
| C7 | C6 | N14 | 112.9° | 114.0° |
| C7 | C6 | C5 | 86.5° | 84.5° |
| C7 | C6 | H6 | 122.6° | 114.0° |
| N14 | C6 | C5 | 113.2° | 114.0° |
| N14 | C6 | H6 | 100.0° | 113.1° |
| C6 | N14 | H141 | 109.5° | 111.1° |
| C6 | N14 | H142 | 109.5° | 111.0° |
| C6 | C5 | S1 | 119.5° | 114.4° |
| C6 | C5 | H5 | 114.7° | 115.3° |
| C5 | C6 | H6 | 122.4° | 114.2° |
| S1 | C5 | H5 | 108.5° | 114.8° |
| H101 | C10 | H102 | 109.5° | 109.5° |
| H101 | C10 | H103 | 109.5° | 109.4° |
| H102 | C10 | H103 | 109.5° | 109.4° |
| H91C | C9 | H92C | 109.4° | 109.4° |
| H91C | C9 | H93C | 109.5° | 109.5° |
| H92C | C9 | H93C | 109.5° | 109.5° |
| H141 | N14 | H142 | 109.4° | 111.0° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| O13 | C11 | O12 | C3 | 179.4° | 180.0° |
| O13 | C11 | C3 | C2 | 77.5° | 80.0° |
| O13 | C11 | C3 | N4 | 33.5° | 159.6° |
| O13 | C11 | C3 | H3 | 157.4° | 39.7° |
| O12 | C11 | C3 | C2 | 101.9° | 100.0° |
| O12 | C11 | C3 | N4 | 147.1° | 20.4° |
| O12 | C11 | O13 | H13 | 0.0° | 0.0° |
| O12 | C11 | C3 | H3 | 23.2° | 140.3° |
| C11 | C3 | C2 | N4 | 120.9° | 120.2° |
| C11 | C3 | C2 | H3 | 116.0° | 119.7° |
| C11 | C3 | N4 | H3 | 116.2° | 119.8° |
| C11 | C3 | C2 | C10 | 25.4° | 41.7° |
| C11 | C3 | C2 | C9 | 148.2° | 83.0° |
| C11 | C3 | C2 | S1 | 94.2° | 159.3° |
| C11 | C3 | N4 | C7 | 130.4° | 104.0° |
| C11 | C3 | N4 | C5 | 67.9° | 148.1° |
| C3 | C11 | O13 | H13 | 179.3° | 180.0° |
| C2 | C3 | N4 | H3 | 124.4° | 120.1° |
| C3 | C2 | C10 | C9 | 123.0° | 124.8° |
| C3 | C2 | C10 | S1 | 117.4° | 110.4° |
| C3 | C2 | C9 | S1 | 114.4° | 110.5° |
| C2 | C3 | N4 | C7 | 110.2° | 135.9° |
| C2 | C3 | N4 | C5 | 51.5° | 28.0° |
| C3 | C2 | S1 | C5 | 6.8° | 33.5° |
| C3 | C2 | C10 | H101 | 36.1° | 59.9° |
| C3 | C2 | C10 | H102 | 156.1° | 180.0° |
| C3 | C2 | C10 | H103 | 83.9° | 60.0° |
| C3 | C2 | C9 | H91C | 117.6° | 60.1° |
| C3 | C2 | C9 | H92C | 122.4° | 180.0° |
| C3 | C2 | C9 | H93C | 2.4° | 60.0° |
| N4 | C3 | C2 | C10 | 146.3° | 78.5° |
| N4 | C3 | C2 | C9 | 90.9° | 156.8° |
| N4 | C3 | C2 | S1 | 26.7° | 39.2° |
| C3 | N4 | C7 | C5 | 164.6° | 120.4° |
| C3 | N4 | C7 | O8 | 16.7° | 69.2° |
| C3 | N4 | C7 | C6 | 160.8° | 110.7° |
| C3 | N4 | C5 | C6 | 163.7° | 113.7° |
| C3 | N4 | C5 | S1 | 44.3° | 1.2° |
| C3 | N4 | C5 | H5 | 76.2° | 129.1° |
| C10 | C2 | C9 | S1 | 119.0° | 124.8° |
| C10 | C2 | S1 | C5 | 130.6° | 84.2° |
| C10 | C2 | C3 | H3 | 90.6° | 161.4° |
| C2 | C10 | H101 | H102 | 120.0° | 120.0° |
| C2 | C10 | H101 | H103 | 120.0° | 120.0° |
| C2 | C10 | H102 | H103 | 120.0° | 120.0° |
| C10 | C2 | C9 | H91C | 9.0° | 64.7° |
| C10 | C2 | C9 | H92C | 111.0° | 55.2° |
| C10 | C2 | C9 | H93C | 129.0° | 175.3° |
| C9 | C2 | S1 | C5 | 110.4° | 151.1° |
| C9 | C2 | C3 | H3 | 32.2° | 36.7° |
| C9 | C2 | C10 | H101 | 159.1° | 175.3° |
| C9 | C2 | C10 | H102 | 80.9° | 55.3° |
| C9 | C2 | C10 | H103 | 39.1° | 64.7° |
| C2 | C9 | H91C | H92C | 120.0° | 120.0° |
| C2 | C9 | H91C | H93C | 120.0° | 120.1° |
| C2 | C9 | H92C | H93C | 120.0° | 120.0° |
| C2 | S1 | C5 | N4 | 16.3° | 20.3° |
| C2 | S1 | C5 | C6 | 101.1° | 115.2° |
| S1 | C2 | C3 | H3 | 149.7° | 81.0° |
| S1 | C2 | C10 | H101 | 81.3° | 50.5° |
| S1 | C2 | C10 | H102 | 38.7° | 69.5° |
| S1 | C2 | C10 | H103 | 158.7° | 170.5° |
| S1 | C2 | C9 | H91C | 128.0° | 170.5° |
| S1 | C2 | C9 | H92C | 8.0° | 69.5° |
| S1 | C2 | C9 | H93C | 112.0° | 50.5° |
| C2 | S1 | C5 | H5 | 124.8° | 108.2° |
| N4 | C7 | O8 | C6 | 176.5° | 179.9° |
| N4 | C7 | C6 | N14 | 110.2° | 104.6° |
| C7 | N4 | C5 | C6 | 3.7° | 9.5° |
| C7 | N4 | C5 | S1 | 123.1° | 124.3° |
| C7 | N4 | C3 | H3 | 14.2° | 15.8° |
| C7 | N4 | C5 | H5 | 116.4° | 107.8° |
| N4 | C7 | C6 | H6 | 130.2° | 123.4° |
| C5 | N4 | C7 | O8 | 178.7° | 170.4° |
| N4 | C5 | C6 | N14 | 110.2° | 105.4° |
| N4 | C5 | C6 | S1 | 89.7° | 105.9° |
| N4 | C5 | C6 | H5 | 139.0° | 117.7° |
| N4 | C5 | S1 | H5 | 141.2° | 128.5° |
| C5 | N4 | C3 | H3 | 175.9° | 92.1° |
| N4 | C5 | C6 | H6 | 130.1° | 122.4° |
| O8 | C7 | C6 | N14 | 67.4° | 75.3° |
| O8 | C7 | C6 | C5 | 178.9° | 170.8° |
| O8 | C7 | C6 | H6 | 52.2° | 56.7° |
| C7 | C6 | N14 | C5 | 96.3° | 94.8° |
| C7 | C6 | N14 | H6 | 131.9° | 132.5° |
| C7 | C6 | C5 | H6 | 126.9° | 113.9° |
| C7 | C6 | C5 | S1 | 92.9° | 114.4° |
| C7 | C6 | C5 | H5 | 135.7° | 109.2° |
| C7 | C6 | N14 | H141 | 67.2° | 79.5° |
| C7 | C6 | N14 | H142 | 172.8° | 44.5° |
| N14 | C6 | C5 | H6 | 119.7° | 132.2° |
| N14 | C6 | C5 | S1 | 20.6° | 0.5° |
| N14 | C6 | C5 | H5 | 110.8° | 136.9° |
| C6 | N14 | H141 | H142 | 120.0° | 124.0° |
| C6 | C5 | S1 | H5 | 134.0° | 136.6° |
| C5 | C6 | N14 | H141 | 29.0° | 174.3° |
| C5 | C6 | N14 | H142 | 90.9° | 50.3° |
| S1 | C5 | C6 | H6 | 140.2° | 131.6° |
| H101 | C10 | H102 | H103 | 120.0° | 119.9° |
| H91C | C9 | H92C | H93C | 120.0° | 120.0° |
| H5 | C5 | C6 | H6 | 8.8° | 4.7° |
| H6 | C6 | N14 | H141 | 160.9° | 53.0° |
| H6 | C6 | N14 | H142 | 40.9° | 176.9° |
