9CP
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| N | C | sing | 1.35Å | 1.32Å | |
| C | O | doub | 1.21Å | 1.23Å | |
| C | C1 | sing | 1.51Å | 1.56Å | |
| C1 | C6 | sing | 1.50Å | 1.51Å | |
| C1 | N1 | sing | 1.47Å | 1.48Å | |
| O1 | C2 | doub | 1.21Å | 1.23Å | |
| C6 | C5 | doub | 1.30Å | 1.33Å | |
| N1 | C2 | sing | 1.35Å | 1.35Å | |
| N1 | C3 | sing | 1.47Å | 1.50Å | |
| C5 | C7 | sing | 1.51Å | 1.50Å | |
| C5 | C4 | sing | 1.50Å | 1.52Å | |
| C3 | C4 | sing | 1.53Å | 1.52Å | |
| C4 | N2 | sing | 1.47Å | 1.47Å | |
| O3 | S | doub | 1.42Å | 1.43Å | |
| O2 | N2 | sing | 1.46Å | 1.45Å | |
| O2 | S | sing | 1.52Å | 1.69Å | |
| O5 | S | doub | 1.42Å | 1.42Å | |
| S | O4 | sing | 1.52Å | 1.44Å | |
| C1 | H1 | sing | 1.09Å | 1.10Å | |
| C2 | H2 | sing | 1.08Å | 1.08Å | |
| C3 | H3 | sing | 1.09Å | 1.10Å | |
| C3 | H4 | sing | 1.09Å | 1.10Å | |
| C7 | H5 | sing | 1.09Å | 1.10Å | |
| C7 | H6 | sing | 1.09Å | 1.10Å | |
| C7 | H7 | sing | 1.09Å | 1.10Å | |
| N2 | H8 | sing | 1.01Å | 1.00Å | |
| C4 | H9 | sing | 1.09Å | 1.10Å | |
| C6 | H10 | sing | 1.08Å | 1.08Å | |
| N | H11 | sing | 0.97Å | 1.00Å | |
| N | H12 | sing | 0.97Å | 1.00Å | |
| O4 | H13 | sing | 0.97Å | 0.95Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| N | C | O | 123.0° | 120.0° |
| N | C | C1 | 115.8° | 120.0° |
| C | N | H11 | 120.0° | 120.0° |
| C | N | H12 | 120.0° | 120.0° |
| O | C | C1 | 121.2° | 120.0° |
| C | C1 | C6 | 112.1° | 109.5° |
| C | C1 | N1 | 110.5° | 109.5° |
| C | C1 | H1 | 107.1° | 109.5° |
| C6 | C1 | N1 | 111.3° | 109.2° |
| C1 | C6 | C5 | 122.8° | 123.6° |
| C6 | C1 | H1 | 107.7° | 109.6° |
| C1 | C6 | H10 | 118.6° | 118.2° |
| C1 | N1 | C2 | 121.7° | 121.4° |
| C1 | N1 | C3 | 115.5° | 117.2° |
| N1 | C1 | H1 | 108.0° | 109.5° |
| O1 | C2 | N1 | 122.8° | 120.0° |
| O1 | C2 | H2 | 118.6° | 120.0° |
| C6 | C5 | C7 | 123.0° | 117.7° |
| C6 | C5 | C4 | 123.1° | 124.6° |
| C5 | C6 | H10 | 118.6° | 118.2° |
| C2 | N1 | C3 | 122.5° | 121.3° |
| N1 | C2 | H2 | 118.6° | 120.0° |
| N1 | C3 | C4 | 108.5° | 107.9° |
| N1 | C3 | H3 | 109.7° | 109.8° |
| N1 | C3 | H4 | 109.7° | 109.8° |
| C7 | C5 | C4 | 113.9° | 117.7° |
| C5 | C7 | H5 | 109.5° | 109.5° |
| C5 | C7 | H6 | 109.4° | 109.5° |
| C5 | C7 | H7 | 109.5° | 109.5° |
| C5 | C4 | C3 | 111.5° | 110.4° |
| C5 | C4 | N2 | 110.7° | 109.3° |
| C5 | C4 | H9 | 107.7° | 109.2° |
| C3 | C4 | N2 | 111.0° | 109.3° |
| C4 | C3 | H3 | 109.7° | 109.8° |
| C4 | C3 | H4 | 109.7° | 109.7° |
| C3 | C4 | H9 | 107.6° | 109.3° |
| C4 | N2 | O2 | 108.1° | 110.9° |
| C4 | N2 | H8 | 109.8° | 111.0° |
| N2 | C4 | H9 | 108.3° | 109.4° |
| O3 | S | O2 | 105.3° | 106.4° |
| O3 | S | O5 | 113.9° | 123.2° |
| O3 | S | O4 | 114.0° | 106.4° |
| N2 | O2 | S | 115.9° | 113.9° |
| O2 | N2 | H8 | 109.8° | 111.0° |
| O2 | S | O5 | 100.6° | 106.4° |
| O2 | S | O4 | 107.7° | 107.2° |
| O5 | S | O4 | 113.8° | 106.4° |
| S | O4 | H13 | 109.5° | 114.0° |
| H3 | C3 | H4 | 109.5° | 109.8° |
| H5 | C7 | H6 | 109.5° | 109.5° |
| H5 | C7 | H7 | 109.4° | 109.4° |
| H6 | C7 | H7 | 109.5° | 109.5° |
| H11 | N | H12 | 120.0° | 120.0° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| N | C | O | C1 | 178.4° | 179.9° |
| N | C | C1 | C6 | 116.3° | 99.7° |
| N | C | C1 | N1 | 119.0° | 140.6° |
| N | C | C1 | H1 | 1.6° | 20.5° |
| C | N | H11 | H12 | 180.0° | 180.0° |
| O | C | C1 | C6 | 65.3° | 80.2° |
| O | C | C1 | N1 | 59.5° | 39.4° |
| O | C | C1 | H1 | 176.9° | 159.6° |
| O | C | N | H11 | 0.0° | 0.0° |
| O | C | N | H12 | 180.0° | 180.0° |
| C | C1 | C6 | N1 | 124.3° | 119.8° |
| C | C1 | C6 | H1 | 117.5° | 120.2° |
| C | C1 | N1 | H1 | 116.8° | 120.1° |
| C | C1 | C6 | C5 | 115.5° | 130.9° |
| C | C1 | N1 | C2 | 102.9° | 17.1° |
| C | C1 | N1 | C3 | 84.0° | 162.8° |
| C | C1 | C6 | H10 | 64.5° | 49.1° |
| C1 | C | N | H11 | 178.4° | 180.0° |
| C1 | C | N | H12 | 1.6° | 0.0° |
| C6 | C1 | N1 | H1 | 118.0° | 120.0° |
| C1 | C6 | C5 | H10 | 180.0° | 180.0° |
| C6 | C1 | N1 | C2 | 131.9° | 137.0° |
| C6 | C1 | N1 | C3 | 41.2° | 43.0° |
| C1 | C6 | C5 | C7 | 178.6° | 179.1° |
| C1 | C6 | C5 | C4 | 1.7° | 0.9° |
| C1 | N1 | C2 | O1 | 2.2° | 175.2° |
| N1 | C1 | C6 | C5 | 8.8° | 11.0° |
| C1 | N1 | C2 | C3 | 172.6° | 179.9° |
| C1 | N1 | C3 | C4 | 61.5° | 61.8° |
| C1 | N1 | C2 | H2 | 177.8° | 4.7° |
| C1 | N1 | C3 | H3 | 178.7° | 178.6° |
| C1 | N1 | C3 | H4 | 58.3° | 57.8° |
| N1 | C1 | C6 | H10 | 171.2° | 169.0° |
| O1 | C2 | N1 | H2 | 180.0° | 179.9° |
| O1 | C2 | N1 | C3 | 174.8° | 4.8° |
| C6 | C5 | C7 | C4 | 179.8° | 180.0° |
| C6 | C5 | C4 | C3 | 18.5° | 19.0° |
| C6 | C5 | C4 | N2 | 105.6° | 139.2° |
| C5 | C6 | C1 | H1 | 127.0° | 109.0° |
| C6 | C5 | C7 | H5 | 180.0° | 90.0° |
| C6 | C5 | C7 | H6 | 60.0° | 30.0° |
| C6 | C5 | C7 | H7 | 60.0° | 150.0° |
| C6 | C5 | C4 | H9 | 136.2° | 101.2° |
| C2 | N1 | C3 | C4 | 111.5° | 118.2° |
| C2 | N1 | C1 | H1 | 13.9° | 103.0° |
| C2 | N1 | C3 | H3 | 8.3° | 1.5° |
| C2 | N1 | C3 | H4 | 128.6° | 122.3° |
| N1 | C3 | C4 | C5 | 47.0° | 45.4° |
| N1 | C3 | C4 | H3 | 119.9° | 119.7° |
| N1 | C3 | C4 | H4 | 119.9° | 119.6° |
| N1 | C3 | C4 | N2 | 76.9° | 165.7° |
| C3 | N1 | C1 | H1 | 159.2° | 77.0° |
| C3 | N1 | C2 | H2 | 5.2° | 175.3° |
| N1 | C3 | H3 | H4 | 120.5° | 120.8° |
| N1 | C3 | C4 | H9 | 164.8° | 74.7° |
| C7 | C5 | C4 | C3 | 161.3° | 161.0° |
| C7 | C5 | C4 | N2 | 74.6° | 40.7° |
| C5 | C7 | H5 | H6 | 120.0° | 120.0° |
| C5 | C7 | H5 | H7 | 120.0° | 120.0° |
| C5 | C7 | H6 | H7 | 120.0° | 120.0° |
| C7 | C5 | C4 | H9 | 43.6° | 78.9° |
| C7 | C5 | C6 | H10 | 1.4° | 0.9° |
| C5 | C4 | C3 | N2 | 124.0° | 120.3° |
| C5 | C4 | C3 | H9 | 117.8° | 120.1° |
| C5 | C4 | N2 | H9 | 117.8° | 119.5° |
| C5 | C4 | N2 | O2 | 36.9° | 89.1° |
| C5 | C4 | C3 | H3 | 166.9° | 165.1° |
| C5 | C4 | C3 | H4 | 72.8° | 74.2° |
| C4 | C5 | C7 | H5 | 0.3° | 90.0° |
| C4 | C5 | C7 | H6 | 119.8° | 150.0° |
| C4 | C5 | C7 | H7 | 120.2° | 30.0° |
| C5 | C4 | N2 | H8 | 156.7° | 34.9° |
| C4 | C5 | C6 | H10 | 178.3° | 179.1° |
| C3 | C4 | N2 | H9 | 117.8° | 119.6° |
| C3 | C4 | N2 | O2 | 87.5° | 150.0° |
| C4 | C3 | H3 | H4 | 120.4° | 120.7° |
| C3 | C4 | N2 | H8 | 32.3° | 86.1° |
| C4 | N2 | O2 | H8 | 119.8° | 123.9° |
| C4 | N2 | O2 | S | 159.4° | 180.0° |
| N2 | C4 | C3 | H3 | 42.9° | 74.6° |
| N2 | C4 | C3 | H4 | 163.2° | 46.1° |
| O3 | S | O2 | N2 | 178.0° | 171.5° |
| O3 | S | O2 | O5 | 118.6° | 132.9° |
| O3 | S | O2 | O4 | 122.0° | 113.5° |
| O3 | S | O5 | O4 | 133.0° | 122.9° |
| O3 | S | O4 | H13 | 133.0° | 66.5° |
| N2 | O2 | S | O5 | 63.4° | 38.5° |
| N2 | O2 | S | O4 | 56.0° | 75.1° |
| O2 | N2 | C4 | H9 | 154.7° | 30.4° |
| O2 | S | O5 | O4 | 114.9° | 114.1° |
| S | O2 | N2 | H8 | 39.6° | 56.1° |
| O2 | S | O4 | H13 | 110.5° | 180.0° |
| O5 | S | O4 | H13 | 0.0° | 66.4° |
| H1 | C1 | C6 | H10 | 53.0° | 71.1° |
| H3 | C3 | C4 | H9 | 75.3° | 45.0° |
| H4 | C3 | C4 | H9 | 44.9° | 165.7° |
| H5 | C7 | H6 | H7 | 119.9° | 120.0° |
| H8 | N2 | C4 | H9 | 85.5° | 154.3° |
