9CM
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| O5 | C7 | doub | 1.21Å | 1.23Å | |
| C4 | C5 | sing | 1.58Å | 1.52Å | |
| C4 | N | sing | 1.49Å | 1.45Å | |
| C7 | N2 | sing | 1.35Å | 1.33Å | |
| C7 | C3 | sing | 1.51Å | 1.55Å | |
| C5 | C1 | sing | 1.51Å | 1.51Å | |
| C5 | N1 | sing | 1.50Å | 1.51Å | |
| N | C3 | sing | 1.46Å | 1.42Å | |
| N | C6 | sing | 1.33Å | 1.36Å | |
| C3 | C2 | sing | 1.54Å | 1.51Å | |
| C1 | C2 | doub | 1.31Å | 1.33Å | |
| C1 | C | sing | 1.51Å | 1.50Å | |
| O3 | S | doub | 1.42Å | 1.41Å | |
| N1 | C6 | sing | 1.37Å | 1.42Å | |
| N1 | O1 | sing | 1.42Å | 1.43Å | |
| C6 | O | doub | 1.22Å | 1.22Å | |
| S | O2 | doub | 1.42Å | 1.40Å | |
| S | O1 | sing | 1.52Å | 1.65Å | |
| S | O4 | sing | 1.52Å | 1.55Å | |
| C2 | H1 | sing | 1.08Å | 1.08Å | |
| C3 | H2 | sing | 1.09Å | 1.10Å | |
| C4 | H3 | sing | 1.09Å | 1.10Å | |
| C4 | H4 | sing | 1.09Å | 1.10Å | |
| C5 | H5 | sing | 1.09Å | 1.10Å | |
| N2 | H6 | sing | 0.97Å | 1.00Å | |
| N2 | H7 | sing | 0.97Å | 1.00Å | |
| C | H8 | sing | 1.09Å | 1.10Å | |
| C | H9 | sing | 1.09Å | 1.10Å | |
| C | H10 | sing | 1.09Å | 1.10Å | |
| O4 | H11 | sing | 0.97Å | 0.95Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| O5 | C7 | N2 | 123.0° | 120.0° |
| O5 | C7 | C3 | 121.9° | 120.0° |
| C5 | C4 | N | 99.7° | 87.4° |
| C4 | C5 | C1 | 101.5° | 104.6° |
| C4 | C5 | N1 | 92.0° | 97.2° |
| C5 | C4 | H3 | 111.8° | 113.5° |
| C5 | C4 | H4 | 111.9° | 113.5° |
| C4 | C5 | H5 | 116.7° | 115.4° |
| C4 | N | C3 | 113.4° | 120.3° |
| C4 | N | C6 | 100.9° | 104.4° |
| N | C4 | H3 | 111.9° | 113.7° |
| N | C4 | H4 | 111.8° | 113.4° |
| N2 | C7 | C3 | 115.1° | 120.0° |
| C7 | N2 | H6 | 120.0° | 120.0° |
| C7 | N2 | H7 | 120.0° | 119.9° |
| C7 | C3 | N | 119.0° | 111.9° |
| C7 | C3 | C2 | 112.7° | 111.8° |
| C7 | C3 | H2 | 105.7° | 111.5° |
| C1 | C5 | N1 | 109.4° | 107.4° |
| C5 | C1 | C2 | 126.1° | 128.6° |
| C5 | C1 | C | 110.6° | 115.8° |
| C1 | C5 | H5 | 116.8° | 114.6° |
| C5 | N1 | C6 | 111.2° | 106.1° |
| C5 | N1 | O1 | 131.3° | 127.1° |
| N1 | C5 | H5 | 116.9° | 115.8° |
| C3 | N | C6 | 131.4° | 129.9° |
| N | C3 | C2 | 105.4° | 97.2° |
| N | C3 | H2 | 107.2° | 111.8° |
| N | C6 | N1 | 102.5° | 104.0° |
| N | C6 | O | 126.2° | 128.0° |
| C3 | C2 | C1 | 119.7° | 119.4° |
| C3 | C2 | H1 | 120.1° | 120.3° |
| C2 | C3 | H2 | 106.2° | 111.9° |
| C2 | C1 | C | 123.3° | 115.7° |
| C1 | C2 | H1 | 120.2° | 120.3° |
| C1 | C | H8 | 109.5° | 109.5° |
| C1 | C | H9 | 109.5° | 109.5° |
| C1 | C | H10 | 109.4° | 109.5° |
| O3 | S | O2 | 124.9° | 123.2° |
| O3 | S | O1 | 113.8° | 106.4° |
| O3 | S | O4 | 106.2° | 106.4° |
| C6 | N1 | O1 | 117.3° | 126.8° |
| N1 | C6 | O | 128.0° | 128.0° |
| N1 | O1 | S | 116.3° | 114.0° |
| O2 | S | O1 | 103.3° | 106.4° |
| O2 | S | O4 | 106.7° | 106.4° |
| O1 | S | O4 | 98.9° | 107.2° |
| S | O4 | H11 | 109.5° | 114.0° |
| H3 | C4 | H4 | 109.5° | 112.9° |
| H6 | N2 | H7 | 120.0° | 120.1° |
| H8 | C | H9 | 109.5° | 109.5° |
| H8 | C | H10 | 109.4° | 109.5° |
| H9 | C | H10 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| O5 | C7 | N2 | C3 | 178.9° | 180.0° |
| O5 | C7 | C3 | N | 11.9° | 12.1° |
| O5 | C7 | C3 | C2 | 112.1° | 120.0° |
| O5 | C7 | C3 | H2 | 132.3° | 114.0° |
| O5 | C7 | N2 | H6 | 0.0° | 180.0° |
| O5 | C7 | N2 | H7 | 180.0° | 0.0° |
| C5 | C4 | N | H3 | 118.4° | 114.6° |
| C5 | C4 | N | H4 | 118.4° | 114.5° |
| C4 | C5 | C1 | N1 | 96.3° | 102.6° |
| C4 | C5 | C1 | H5 | 128.0° | 127.3° |
| C4 | C5 | N1 | H5 | 121.4° | 122.7° |
| C5 | C4 | N | C3 | 85.8° | 94.8° |
| C5 | C4 | N | C6 | 59.1° | 61.7° |
| C4 | C5 | C1 | C2 | 29.8° | 28.9° |
| C4 | C5 | C1 | C | 152.1° | 150.8° |
| C4 | C5 | N1 | C6 | 24.9° | 30.9° |
| C4 | C5 | N1 | O1 | 159.6° | 149.3° |
| C5 | C4 | H3 | H4 | 124.6° | 131.0° |
| C4 | N | C3 | C7 | 73.6° | 52.7° |
| N | C4 | C5 | C1 | 62.7° | 59.2° |
| N | C4 | C5 | N1 | 47.6° | 51.0° |
| C4 | N | C3 | C6 | 131.1° | 149.8° |
| C4 | N | C3 | C2 | 53.9° | 64.3° |
| C4 | N | C6 | N1 | 40.7° | 46.6° |
| C4 | N | C6 | O | 158.8° | 133.3° |
| C4 | N | C3 | H2 | 166.7° | 178.6° |
| N | C4 | H3 | H4 | 124.5° | 131.1° |
| N | C4 | C5 | H5 | 169.2° | 174.0° |
| N2 | C7 | C3 | N | 169.2° | 167.9° |
| N2 | C7 | C3 | C2 | 66.8° | 60.0° |
| N2 | C7 | C3 | H2 | 48.8° | 66.1° |
| C7 | N2 | H6 | H7 | 180.0° | 179.9° |
| C7 | C3 | N | C2 | 127.5° | 117.0° |
| C7 | C3 | N | H2 | 119.6° | 125.9° |
| C7 | C3 | N | C6 | 155.2° | 157.5° |
| C7 | C3 | C2 | H2 | 115.2° | 125.9° |
| C7 | C3 | C2 | C1 | 120.8° | 110.9° |
| C7 | C3 | C2 | H1 | 59.2° | 69.3° |
| C3 | C7 | N2 | H6 | 178.9° | 0.0° |
| C3 | C7 | N2 | H7 | 1.1° | 180.0° |
| C1 | C5 | N1 | H5 | 135.6° | 129.5° |
| C5 | C1 | C2 | C3 | 1.7° | 4.2° |
| C5 | C1 | C2 | C | 177.9° | 179.7° |
| C1 | C5 | N1 | C6 | 78.1° | 76.9° |
| C1 | C5 | N1 | O1 | 97.4° | 102.9° |
| C5 | C1 | C2 | H1 | 178.3° | 175.9° |
| C1 | C5 | C4 | H3 | 55.7° | 55.7° |
| C1 | C5 | C4 | H4 | 179.0° | 173.7° |
| C5 | C1 | C | H8 | 180.0° | 174.7° |
| C5 | C1 | C | H9 | 60.0° | 65.2° |
| C5 | C1 | C | H10 | 60.0° | 54.7° |
| C5 | N1 | C6 | N | 8.7° | 7.2° |
| N1 | C5 | C1 | C2 | 66.5° | 73.6° |
| N1 | C5 | C1 | C | 111.6° | 106.7° |
| C5 | N1 | C6 | O1 | 176.2° | 179.7° |
| C5 | N1 | C6 | O | 168.8° | 172.7° |
| C5 | N1 | O1 | S | 66.5° | 84.7° |
| N1 | C5 | C4 | H3 | 166.0° | 165.8° |
| N1 | C5 | C4 | H4 | 70.7° | 63.5° |
| N | C3 | C2 | H2 | 113.5° | 117.1° |
| N | C3 | C2 | C1 | 10.4° | 6.2° |
| C3 | N | C6 | N1 | 94.6° | 106.7° |
| C3 | N | C6 | O | 66.0° | 73.4° |
| N | C3 | C2 | H1 | 169.6° | 173.7° |
| C3 | N | C4 | H3 | 32.5° | 19.8° |
| C3 | N | C4 | H4 | 155.8° | 150.6° |
| C6 | N | C3 | C2 | 77.2° | 85.5° |
| N | C6 | N1 | O | 160.1° | 179.9° |
| N | C6 | N1 | O1 | 167.4° | 172.6° |
| C6 | N | C3 | H2 | 35.6° | 31.6° |
| C6 | N | C4 | H3 | 177.4° | 176.3° |
| C6 | N | C4 | H4 | 59.3° | 52.8° |
| C3 | C2 | C1 | H1 | 180.0° | 179.9° |
| C3 | C2 | C1 | C | 179.5° | 176.1° |
| C1 | C2 | C3 | H2 | 123.9° | 123.2° |
| C2 | C1 | C5 | H5 | 157.8° | 156.3° |
| C2 | C1 | C | H8 | 1.9° | 5.0° |
| C2 | C1 | C | H9 | 118.1° | 115.0° |
| C2 | C1 | C | H10 | 121.9° | 125.0° |
| C | C1 | C2 | H1 | 0.4° | 3.8° |
| C | C1 | C5 | H5 | 24.1° | 23.4° |
| C1 | C | H8 | H9 | 120.0° | 120.0° |
| C1 | C | H8 | H10 | 120.0° | 120.0° |
| C1 | C | H9 | H10 | 120.0° | 120.0° |
| O3 | S | O1 | N1 | 42.8° | 39.7° |
| O3 | S | O2 | O1 | 132.0° | 122.9° |
| O3 | S | O2 | O4 | 124.3° | 123.0° |
| O3 | S | O1 | O4 | 112.2° | 113.5° |
| O3 | S | O4 | H11 | 0.0° | 66.5° |
| C6 | N1 | O1 | S | 118.3° | 95.6° |
| C6 | N1 | C5 | H5 | 146.3° | 153.7° |
| O1 | N1 | C6 | O | 7.4° | 7.5° |
| N1 | O1 | S | O2 | 95.4° | 172.6° |
| N1 | O1 | S | O4 | 155.0° | 73.9° |
| O1 | N1 | C5 | H5 | 38.2° | 26.6° |
| O2 | S | O1 | O4 | 109.6° | 113.5° |
| O2 | S | O4 | H11 | 135.2° | 66.5° |
| O1 | S | O4 | H11 | 118.0° | 180.0° |
| H1 | C2 | C3 | H2 | 56.1° | 56.6° |
| H3 | C4 | C5 | H5 | 72.4° | 71.2° |
| H4 | C4 | C5 | H5 | 50.9° | 59.5° |
| H8 | C | H9 | H10 | 120.0° | 120.0° |
