A1CVS
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| S1 | C10 | doub | 1.71Å | 1.66Å | |
| N2 | C10 | sing | 1.35Å | 1.36Å | |
| N2 | C1 | sing | 1.35Å | 1.39Å | |
| C10 | N1 | sing | 1.35Å | 1.37Å | |
| O1 | C1 | doub | 1.22Å | 1.24Å | |
| C1 | C2 | sing | 1.42Å | 1.42Å | |
| N1 | C4 | sing | 1.47Å | 1.49Å | |
| N1 | C3 | sing | 1.37Å | 1.37Å | |
| C4 | O2 | sing | 1.44Å | 1.41Å | |
| C4 | C9 | sing | 1.55Å | 1.52Å | |
| O2 | C5 | sing | 1.44Å | 1.45Å | |
| C2 | C3 | doub | 1.35Å | 1.36Å | |
| O9 | C8 | sing | 1.43Å | 1.42Å | |
| O10 | C9 | sing | 1.43Å | 1.42Å | |
| C5 | C8 | sing | 1.54Å | 1.53Å | |
| C5 | C6 | sing | 1.53Å | 1.51Å | |
| C9 | C8 | sing | 1.54Å | 1.52Å | |
| C6 | O3 | sing | 1.43Å | 1.45Å | |
| O3 | P1 | sing | 1.61Å | 1.59Å | |
| O4 | P1 | doub | 1.48Å | 1.50Å | |
| P1 | O5 | sing | 1.61Å | 1.50Å | |
| P1 | C7 | sing | 1.82Å | 1.82Å | |
| C7 | P2 | sing | 1.82Å | 1.80Å | |
| O8 | P2 | doub | 1.48Å | 1.50Å | |
| P2 | O6 | sing | 1.61Å | 1.50Å | |
| P2 | O7 | sing | 1.61Å | 1.50Å | |
| C2 | H1 | sing | 1.08Å | 1.08Å | |
| C3 | H2 | sing | 1.08Å | 1.08Å | |
| C4 | H3 | sing | 1.09Å | 1.10Å | |
| C5 | H4 | sing | 1.09Å | 1.10Å | |
| C6 | H5 | sing | 1.09Å | 1.10Å | |
| C6 | H6 | sing | 1.09Å | 1.10Å | |
| C7 | H7 | sing | 1.09Å | 1.10Å | |
| C7 | H8 | sing | 1.09Å | 1.10Å | |
| C8 | H9 | sing | 1.09Å | 1.10Å | |
| C9 | H10 | sing | 1.09Å | 1.10Å | |
| N2 | H11 | sing | 0.97Å | 1.00Å | |
| O10 | H12 | sing | 0.97Å | 0.95Å | |
| O5 | H13 | sing | 0.97Å | 0.95Å | |
| O6 | H14 | sing | 0.97Å | 0.95Å | |
| O7 | H15 | sing | 0.97Å | 0.95Å | |
| O9 | H16 | sing | 0.97Å | 0.95Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| S1 | C10 | N2 | 120.5° | 119.6° |
| S1 | C10 | N1 | 120.5° | 119.5° |
| C10 | N2 | C1 | 122.6° | 120.3° |
| N2 | C10 | N1 | 119.0° | 120.9° |
| C10 | N2 | H11 | 118.7° | 119.8° |
| N2 | C1 | O1 | 118.5° | 120.3° |
| N2 | C1 | C2 | 117.0° | 119.4° |
| C1 | N2 | H11 | 118.7° | 119.9° |
| C10 | N1 | C4 | 118.6° | 119.7° |
| C10 | N1 | C3 | 120.5° | 120.6° |
| O1 | C1 | C2 | 124.5° | 120.3° |
| C1 | C2 | C3 | 119.5° | 119.1° |
| C1 | C2 | H1 | 120.3° | 120.5° |
| C4 | N1 | C3 | 120.9° | 119.7° |
| N1 | C4 | O2 | 109.4° | 110.4° |
| N1 | C4 | C9 | 113.0° | 110.4° |
| N1 | C4 | H3 | 110.2° | 110.4° |
| N1 | C3 | C2 | 121.5° | 119.7° |
| N1 | C3 | H2 | 119.3° | 120.1° |
| O2 | C4 | C9 | 103.0° | 104.8° |
| C4 | O2 | C5 | 109.5° | 105.3° |
| O2 | C4 | H3 | 111.4° | 110.4° |
| C4 | C9 | O10 | 112.9° | 110.6° |
| C4 | C9 | C8 | 99.7° | 104.0° |
| C9 | C4 | H3 | 109.7° | 110.3° |
| C4 | C9 | H10 | 109.1° | 110.5° |
| O2 | C5 | C8 | 105.2° | 104.8° |
| O2 | C5 | C6 | 108.9° | 110.4° |
| O2 | C5 | H4 | 109.5° | 110.4° |
| C3 | C2 | H1 | 120.3° | 120.4° |
| C2 | C3 | H2 | 119.3° | 120.2° |
| O9 | C8 | C5 | 109.5° | 110.5° |
| O9 | C8 | C9 | 110.1° | 110.6° |
| O9 | C8 | H9 | 113.1° | 110.4° |
| C8 | O9 | H16 | 109.5° | 114.0° |
| O10 | C9 | C8 | 115.0° | 110.5° |
| O10 | C9 | H10 | 110.5° | 110.6° |
| C9 | O10 | H12 | 109.5° | 114.0° |
| C8 | C5 | C6 | 116.0° | 110.4° |
| C5 | C8 | C9 | 100.7° | 104.1° |
| C8 | C5 | H4 | 108.4° | 110.4° |
| C5 | C8 | H9 | 111.3° | 110.5° |
| C5 | C6 | O3 | 109.9° | 109.5° |
| C6 | C5 | H4 | 108.7° | 110.4° |
| C5 | C6 | H5 | 109.4° | 109.5° |
| C5 | C6 | H6 | 109.4° | 109.5° |
| C9 | C8 | H9 | 111.5° | 110.5° |
| C8 | C9 | H10 | 109.0° | 110.5° |
| C6 | O3 | P1 | 122.4° | 123.0° |
| O3 | C6 | H5 | 109.4° | 109.4° |
| O3 | C6 | H6 | 109.4° | 109.4° |
| O3 | P1 | O4 | 108.7° | 109.5° |
| O3 | P1 | O5 | 109.1° | 109.5° |
| O3 | P1 | C7 | 107.1° | 109.5° |
| O4 | P1 | O5 | 116.2° | 109.5° |
| O4 | P1 | C7 | 107.8° | 109.5° |
| O5 | P1 | C7 | 107.6° | 109.5° |
| P1 | O5 | H13 | 109.5° | 114.0° |
| P1 | C7 | P2 | 113.5° | 109.5° |
| P1 | C7 | H7 | 108.4° | 109.5° |
| P1 | C7 | H8 | 108.5° | 109.5° |
| C7 | P2 | O8 | 106.8° | 109.5° |
| C7 | P2 | O6 | 106.7° | 109.5° |
| C7 | P2 | O7 | 107.0° | 109.5° |
| P2 | C7 | H7 | 108.5° | 109.4° |
| P2 | C7 | H8 | 108.5° | 109.5° |
| O8 | P2 | O6 | 112.0° | 109.5° |
| O8 | P2 | O7 | 112.0° | 109.4° |
| O6 | P2 | O7 | 111.9° | 109.5° |
| P2 | O6 | H14 | 109.5° | 114.0° |
| P2 | O7 | H15 | 109.5° | 114.0° |
| H5 | C6 | H6 | 109.4° | 109.5° |
| H7 | C7 | H8 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| S1 | C10 | N2 | N1 | 179.5° | 180.0° |
| S1 | C10 | N2 | C1 | 179.4° | 179.9° |
| S1 | C10 | N1 | C4 | 0.4° | 0.1° |
| S1 | C10 | N1 | C3 | 178.6° | 180.0° |
| S1 | C10 | N2 | H11 | 0.6° | 0.0° |
| C10 | N2 | C1 | H11 | 180.0° | 179.9° |
| C10 | N2 | C1 | O1 | 178.0° | 179.7° |
| C10 | N2 | C1 | C2 | 2.2° | 0.1° |
| N2 | C10 | N1 | C4 | 179.9° | 179.9° |
| N2 | C10 | N1 | C3 | 0.9° | 0.0° |
| C1 | N2 | C10 | N1 | 1.1° | 0.0° |
| N2 | C1 | O1 | C2 | 179.8° | 179.6° |
| N2 | C1 | C2 | C3 | 1.3° | 0.0° |
| N2 | C1 | C2 | H1 | 178.7° | 180.0° |
| C10 | N1 | C4 | C3 | 179.0° | 179.9° |
| C10 | N1 | C4 | O2 | 97.3° | 126.4° |
| C10 | N1 | C4 | C9 | 148.6° | 118.2° |
| C10 | N1 | C3 | C2 | 1.7° | 0.1° |
| C10 | N1 | C3 | H2 | 178.3° | 180.0° |
| C10 | N1 | C4 | H3 | 25.5° | 4.1° |
| N1 | C10 | N2 | H11 | 178.9° | 179.9° |
| O1 | C1 | C2 | C3 | 178.9° | 179.6° |
| O1 | C1 | C2 | H1 | 1.1° | 0.3° |
| O1 | C1 | N2 | H11 | 2.0° | 0.4° |
| C1 | C2 | C3 | N1 | 0.6° | 0.1° |
| C1 | C2 | C3 | H1 | 180.0° | 180.0° |
| C1 | C2 | C3 | H2 | 179.5° | 180.0° |
| C2 | C1 | N2 | H11 | 177.8° | 180.0° |
| N1 | C4 | O2 | C9 | 120.4° | 118.8° |
| N1 | C4 | O2 | H3 | 122.0° | 122.4° |
| N1 | C4 | C9 | H3 | 123.4° | 122.3° |
| N1 | C4 | O2 | C5 | 150.4° | 159.3° |
| C4 | N1 | C3 | C2 | 179.3° | 180.0° |
| N1 | C4 | C9 | O10 | 74.3° | 98.5° |
| N1 | C4 | C9 | C8 | 163.1° | 142.8° |
| C4 | N1 | C3 | H2 | 0.7° | 0.1° |
| N1 | C4 | C9 | H10 | 49.0° | 24.2° |
| C3 | N1 | C4 | O2 | 83.7° | 53.4° |
| C3 | N1 | C4 | C9 | 30.4° | 61.9° |
| N1 | C3 | C2 | H2 | 180.0° | 179.9° |
| N1 | C3 | C2 | H1 | 179.4° | 180.0° |
| C3 | N1 | C4 | H3 | 153.5° | 175.8° |
| O2 | C4 | C9 | H3 | 118.8° | 118.8° |
| O2 | C4 | C9 | O10 | 167.8° | 142.6° |
| C4 | O2 | C5 | C8 | 2.4° | 40.5° |
| C4 | O2 | C5 | C6 | 127.4° | 159.4° |
| O2 | C4 | C9 | C8 | 45.3° | 24.0° |
| C4 | O2 | C5 | H4 | 113.9° | 78.3° |
| O2 | C4 | C9 | H10 | 68.9° | 94.7° |
| C9 | C4 | O2 | C5 | 30.0° | 40.5° |
| C4 | C9 | C8 | O9 | 73.2° | 118.7° |
| C4 | C9 | O10 | C8 | 113.5° | 114.6° |
| C4 | C9 | O10 | H10 | 122.5° | 122.7° |
| C4 | C9 | C8 | C5 | 42.4° | 0.0° |
| C4 | C9 | C8 | H10 | 114.2° | 118.6° |
| C4 | C9 | C8 | H9 | 160.5° | 118.6° |
| C4 | C9 | O10 | H12 | 180.0° | 180.0° |
| O2 | C5 | C8 | O9 | 90.1° | 142.8° |
| O2 | C5 | C8 | C6 | 120.4° | 118.8° |
| O2 | C5 | C8 | H4 | 117.1° | 118.9° |
| O2 | C5 | C6 | H4 | 119.2° | 122.4° |
| O2 | C5 | C8 | C9 | 25.9° | 24.0° |
| O2 | C5 | C6 | O3 | 56.3° | 69.6° |
| C5 | O2 | C4 | H3 | 87.5° | 78.3° |
| O2 | C5 | C6 | H5 | 63.8° | 170.4° |
| O2 | C5 | C6 | H6 | 176.4° | 50.3° |
| O2 | C5 | C8 | H9 | 144.2° | 94.7° |
| O9 | C8 | C9 | O10 | 47.9° | 0.0° |
| O9 | C8 | C5 | C9 | 116.0° | 118.8° |
| O9 | C8 | C5 | H9 | 125.7° | 122.5° |
| O9 | C8 | C5 | C6 | 149.5° | 98.4° |
| O9 | C8 | C9 | H9 | 126.4° | 122.6° |
| O9 | C8 | C5 | H4 | 27.0° | 23.9° |
| O9 | C8 | C9 | H10 | 172.7° | 122.7° |
| O10 | C9 | C8 | C5 | 163.4° | 118.7° |
| O10 | C9 | C8 | H10 | 124.8° | 122.7° |
| O10 | C9 | C4 | H3 | 49.1° | 23.8° |
| O10 | C9 | C8 | H9 | 78.4° | 122.7° |
| C8 | C5 | C6 | H4 | 122.4° | 122.3° |
| C5 | C8 | C9 | H9 | 118.1° | 118.7° |
| C8 | C5 | C6 | O3 | 62.1° | 175.0° |
| C8 | C5 | C6 | H5 | 177.8° | 55.0° |
| C8 | C5 | C6 | H6 | 58.0° | 65.0° |
| C5 | C8 | C9 | H10 | 71.8° | 118.6° |
| C5 | C8 | O9 | H16 | 180.0° | 179.9° |
| C6 | C5 | C8 | C9 | 94.5° | 142.8° |
| C5 | C6 | O3 | H5 | 120.1° | 120.0° |
| C5 | C6 | O3 | H6 | 120.0° | 120.0° |
| C5 | C6 | O3 | P1 | 175.6° | 180.0° |
| C5 | C6 | H5 | H6 | 119.8° | 120.1° |
| C6 | C5 | C8 | H9 | 23.8° | 24.1° |
| C8 | C9 | C4 | H3 | 73.5° | 94.9° |
| C9 | C8 | C5 | H4 | 143.0° | 94.9° |
| C8 | C9 | O10 | H12 | 66.4° | 65.4° |
| C9 | C8 | O9 | H16 | 70.2° | 65.3° |
| C6 | O3 | P1 | O4 | 57.0° | 55.0° |
| C6 | O3 | P1 | O5 | 175.4° | 65.0° |
| C6 | O3 | P1 | C7 | 59.2° | 175.0° |
| O3 | C6 | C5 | H4 | 175.5° | 52.7° |
| O3 | C6 | H5 | H6 | 119.8° | 119.9° |
| O3 | P1 | O4 | O5 | 123.4° | 120.0° |
| O3 | P1 | O4 | C7 | 115.8° | 120.0° |
| O3 | P1 | O5 | C7 | 115.9° | 120.0° |
| O3 | P1 | C7 | P2 | 176.5° | 180.0° |
| P1 | O3 | C6 | H5 | 55.5° | 60.0° |
| P1 | O3 | C6 | H6 | 64.4° | 60.0° |
| O3 | P1 | C7 | H7 | 62.9° | 60.0° |
| O3 | P1 | C7 | H8 | 55.9° | 60.0° |
| O3 | P1 | O5 | H13 | 123.2° | 60.0° |
| O4 | P1 | O5 | C7 | 120.9° | 120.0° |
| O4 | P1 | C7 | P2 | 66.7° | 60.0° |
| O4 | P1 | C7 | H7 | 53.9° | 60.0° |
| O4 | P1 | C7 | H8 | 172.7° | 180.0° |
| O4 | P1 | O5 | H13 | 0.0° | 180.0° |
| O5 | P1 | C7 | P2 | 59.3° | 60.0° |
| O5 | P1 | C7 | H7 | 179.9° | 180.0° |
| O5 | P1 | C7 | H8 | 61.3° | 60.0° |
| P1 | C7 | P2 | H7 | 120.6° | 120.0° |
| P1 | C7 | P2 | H8 | 120.6° | 120.0° |
| P1 | C7 | P2 | O8 | 58.9° | 60.0° |
| P1 | C7 | P2 | O6 | 61.1° | 60.0° |
| P1 | C7 | P2 | O7 | 179.0° | 180.0° |
| P1 | C7 | H7 | H8 | 118.2° | 120.0° |
| C7 | P1 | O5 | H13 | 120.9° | 60.0° |
| C7 | P2 | O8 | O6 | 116.4° | 120.0° |
| C7 | P2 | O8 | O7 | 116.8° | 120.0° |
| C7 | P2 | O6 | O7 | 116.7° | 120.0° |
| P2 | C7 | H7 | H8 | 118.2° | 120.0° |
| C7 | P2 | O6 | H14 | 116.5° | 60.0° |
| C7 | P2 | O7 | H15 | 116.7° | 180.0° |
| O8 | P2 | O6 | O7 | 126.8° | 120.0° |
| O8 | P2 | C7 | H7 | 61.7° | 180.0° |
| O8 | P2 | C7 | H8 | 179.5° | 60.0° |
| O8 | P2 | O6 | H14 | 0.0° | 180.0° |
| O8 | P2 | O7 | H15 | 0.0° | 60.0° |
| O6 | P2 | C7 | H7 | 178.4° | 60.0° |
| O6 | P2 | C7 | H8 | 59.6° | 180.0° |
| O6 | P2 | O7 | H15 | 126.8° | 60.0° |
| O7 | P2 | C7 | H7 | 58.4° | 60.0° |
| O7 | P2 | C7 | H8 | 60.4° | 60.0° |
| O7 | P2 | O6 | H14 | 126.8° | 60.0° |
| H1 | C2 | C3 | H2 | 0.5° | 0.1° |
| H3 | C4 | C9 | H10 | 172.3° | 146.5° |
| H4 | C5 | C6 | H5 | 55.4° | 67.3° |
| H4 | C5 | C6 | H6 | 64.4° | 172.7° |
| H4 | C5 | C8 | H9 | 98.8° | 146.4° |
| H9 | C8 | C9 | H10 | 46.3° | 0.0° |
| H9 | C8 | O9 | H16 | 55.3° | 57.4° |
| H10 | C9 | O10 | H12 | 57.5° | 57.3° |
