S7D
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C | C1 | sing | 1.53Å | 1.54Å | |
| C1 | O | sing | 1.43Å | 1.45Å | |
| C1 | C2 | sing | 1.53Å | 1.55Å | |
| O | C4 | sing | 1.43Å | 1.40Å | |
| C2 | N | sing | 1.47Å | 1.49Å | |
| C4 | C3 | sing | 1.53Å | 1.54Å | |
| N | C3 | sing | 1.47Å | 1.47Å | |
| N | C5 | sing | 1.35Å | 1.41Å | |
| C6 | C5 | sing | 1.51Å | 1.53Å | |
| C6 | N1 | sing | 1.47Å | 1.47Å | |
| C5 | O1 | doub | 1.21Å | 1.23Å | |
| N1 | N2 | sing | 1.40Å | 1.37Å | Aromatic |
| N1 | C7 | sing | 1.35Å | 1.40Å | Aromatic |
| N2 | C9 | doub | 1.31Å | 1.37Å | Aromatic |
| C7 | C8 | doub | 1.35Å | 1.38Å | Aromatic |
| C9 | C8 | sing | 1.40Å | 1.44Å | Aromatic |
| C4 | H1 | sing | 1.09Å | 1.10Å | |
| C4 | H2 | sing | 1.09Å | 1.10Å | |
| C6 | H3 | sing | 1.09Å | 1.10Å | |
| C6 | H4 | sing | 1.09Å | 1.10Å | |
| C7 | H5 | sing | 1.08Å | 1.08Å | |
| C8 | H6 | sing | 1.08Å | 1.08Å | |
| C | H7 | sing | 1.09Å | 1.10Å | |
| C | H8 | sing | 1.09Å | 1.10Å | |
| C | H9 | sing | 1.09Å | 1.10Å | |
| C1 | H10 | sing | 1.09Å | 1.10Å | |
| C2 | H11 | sing | 1.09Å | 1.10Å | |
| C2 | H12 | sing | 1.09Å | 1.10Å | |
| C3 | H13 | sing | 1.09Å | 1.10Å | |
| C3 | H14 | sing | 1.09Å | 1.10Å | |
| C9 | H15 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C | C1 | O | 107.5° | 109.5° |
| C | C1 | C2 | 108.8° | 109.5° |
| C1 | C | H7 | 109.5° | 109.5° |
| C1 | C | H8 | 109.5° | 109.5° |
| C1 | C | H9 | 109.5° | 109.5° |
| C | C1 | H10 | 110.3° | 109.5° |
| O | C1 | C2 | 108.4° | 109.2° |
| C1 | O | C4 | 112.4° | 114.2° |
| O | C1 | H10 | 111.7° | 109.5° |
| C1 | C2 | N | 107.7° | 108.4° |
| C2 | C1 | H10 | 110.1° | 109.5° |
| C1 | C2 | H11 | 109.9° | 109.7° |
| C1 | C2 | H12 | 109.9° | 109.7° |
| O | C4 | C3 | 112.7° | 109.3° |
| O | C4 | H1 | 108.7° | 109.5° |
| O | C4 | H2 | 108.7° | 109.5° |
| C2 | N | C3 | 112.1° | 118.0° |
| C2 | N | C5 | 125.6° | 121.0° |
| N | C2 | H11 | 109.9° | 109.7° |
| N | C2 | H12 | 109.9° | 109.7° |
| C4 | C3 | N | 111.7° | 108.4° |
| C3 | C4 | H1 | 108.7° | 109.5° |
| C3 | C4 | H2 | 108.6° | 109.6° |
| C4 | C3 | H13 | 108.9° | 109.7° |
| C4 | C3 | H14 | 108.9° | 109.7° |
| C3 | N | C5 | 120.8° | 121.0° |
| N | C3 | H13 | 108.9° | 109.7° |
| N | C3 | H14 | 108.9° | 109.7° |
| N | C5 | C6 | 120.2° | 120.0° |
| N | C5 | O1 | 120.7° | 120.0° |
| C5 | C6 | N1 | 109.2° | 109.5° |
| C6 | C5 | O1 | 119.1° | 120.0° |
| C5 | C6 | H3 | 109.5° | 109.5° |
| C5 | C6 | H4 | 109.5° | 109.5° |
| C6 | N1 | N2 | 122.4° | 126.0° |
| C6 | N1 | C7 | 124.8° | 126.0° |
| N1 | C6 | H3 | 109.5° | 109.5° |
| N1 | C6 | H4 | 109.5° | 109.5° |
| N2 | N1 | C7 | 112.8° | 108.0° |
| N1 | N2 | C9 | 104.1° | 108.1° |
| N1 | C7 | C8 | 106.0° | 107.8° |
| N1 | C7 | H5 | 127.0° | 126.1° |
| N2 | C9 | C8 | 111.0° | 108.2° |
| N2 | C9 | H15 | 124.5° | 125.8° |
| C7 | C8 | C9 | 106.1° | 107.9° |
| C8 | C7 | H5 | 127.0° | 126.1° |
| C7 | C8 | H6 | 126.9° | 126.0° |
| C9 | C8 | H6 | 126.9° | 126.0° |
| C8 | C9 | H15 | 124.5° | 125.9° |
| H1 | C4 | H2 | 109.4° | 109.5° |
| H3 | C6 | H4 | 109.5° | 109.4° |
| H7 | C | H8 | 109.4° | 109.5° |
| H7 | C | H9 | 109.5° | 109.5° |
| H8 | C | H9 | 109.5° | 109.4° |
| H11 | C2 | H12 | 109.5° | 109.7° |
| H13 | C3 | H14 | 109.5° | 109.7° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C | C1 | O | C2 | 117.5° | 119.9° |
| C | C1 | O | H10 | 121.1° | 120.1° |
| C | C1 | C2 | H10 | 121.0° | 120.1° |
| C | C1 | O | C4 | 179.8° | 177.5° |
| C | C1 | C2 | N | 178.1° | 172.2° |
| C1 | C | H7 | H8 | 120.0° | 120.0° |
| C1 | C | H7 | H9 | 120.0° | 120.0° |
| C1 | C | H8 | H9 | 120.0° | 120.0° |
| C | C1 | C2 | H11 | 62.2° | 52.5° |
| C | C1 | C2 | H12 | 58.4° | 68.1° |
| O | C1 | C2 | H10 | 122.4° | 120.0° |
| O | C1 | C2 | N | 61.5° | 52.3° |
| C1 | O | C4 | C3 | 55.8° | 62.5° |
| C1 | O | C4 | H1 | 176.3° | 177.5° |
| C1 | O | C4 | H2 | 64.7° | 57.4° |
| O | C1 | C | H7 | 180.0° | 60.0° |
| O | C1 | C | H8 | 60.0° | 179.9° |
| O | C1 | C | H9 | 60.0° | 60.0° |
| O | C1 | C2 | H11 | 178.8° | 67.4° |
| O | C1 | C2 | H12 | 58.3° | 172.0° |
| C2 | C1 | O | C4 | 62.4° | 62.5° |
| C1 | C2 | N | H11 | 119.7° | 119.7° |
| C1 | C2 | N | H12 | 119.7° | 119.7° |
| C1 | C2 | N | C3 | 57.2° | 50.5° |
| C1 | C2 | N | C5 | 137.3° | 129.4° |
| C2 | C1 | C | H7 | 62.8° | 59.8° |
| C2 | C1 | C | H8 | 177.2° | 60.3° |
| C2 | C1 | C | H9 | 57.2° | 179.8° |
| C1 | C2 | H11 | H12 | 120.8° | 120.6° |
| O | C4 | C3 | H1 | 120.5° | 119.9° |
| O | C4 | C3 | H2 | 120.5° | 120.0° |
| O | C4 | C3 | N | 49.0° | 52.3° |
| O | C4 | H1 | H2 | 118.6° | 120.1° |
| C4 | O | C1 | H10 | 59.1° | 57.4° |
| O | C4 | C3 | H13 | 71.3° | 67.4° |
| O | C4 | C3 | H14 | 169.4° | 172.0° |
| C2 | N | C3 | C4 | 50.7° | 50.5° |
| C2 | N | C3 | C5 | 166.4° | 179.9° |
| C2 | N | C5 | C6 | 6.1° | 180.0° |
| C2 | N | C5 | O1 | 174.6° | 0.0° |
| N | C2 | C1 | H10 | 61.0° | 67.7° |
| N | C2 | H11 | H12 | 120.8° | 120.5° |
| C2 | N | C3 | H13 | 69.6° | 69.2° |
| C2 | N | C3 | H14 | 171.0° | 170.2° |
| C4 | C3 | N | H13 | 120.3° | 119.8° |
| C4 | C3 | N | H14 | 120.3° | 119.7° |
| C4 | C3 | N | C5 | 142.9° | 129.4° |
| C3 | C4 | H1 | H2 | 118.5° | 120.1° |
| C4 | C3 | H13 | H14 | 119.0° | 120.6° |
| C3 | N | C5 | C6 | 170.6° | 0.0° |
| C3 | N | C5 | O1 | 10.1° | 180.0° |
| N | C3 | C4 | H1 | 169.5° | 172.2° |
| N | C3 | C4 | H2 | 71.5° | 67.7° |
| C3 | N | C2 | H11 | 176.9° | 69.2° |
| C3 | N | C2 | H12 | 62.5° | 170.2° |
| N | C3 | H13 | H14 | 119.0° | 120.5° |
| N | C5 | C6 | O1 | 179.3° | 180.0° |
| N | C5 | C6 | N1 | 171.5° | 180.0° |
| N | C5 | C6 | H3 | 51.6° | 60.0° |
| N | C5 | C6 | H4 | 68.6° | 60.0° |
| C5 | N | C2 | H11 | 17.5° | 110.8° |
| C5 | N | C2 | H12 | 103.0° | 9.7° |
| C5 | N | C3 | H13 | 96.8° | 110.8° |
| C5 | N | C3 | H14 | 22.6° | 9.7° |
| C5 | C6 | N1 | H3 | 119.9° | 120.0° |
| C5 | C6 | N1 | H4 | 120.0° | 120.0° |
| C5 | C6 | N1 | N2 | 105.1° | 55.0° |
| C5 | C6 | N1 | C7 | 75.6° | 125.3° |
| C5 | C6 | H3 | H4 | 120.2° | 120.0° |
| N1 | C6 | C5 | O1 | 7.8° | 0.0° |
| C6 | N1 | N2 | C7 | 179.4° | 179.8° |
| C6 | N1 | N2 | C9 | 179.5° | 179.7° |
| C6 | N1 | C7 | C8 | 179.3° | 179.8° |
| N1 | C6 | H3 | H4 | 120.1° | 120.0° |
| C6 | N1 | C7 | H5 | 0.7° | 0.3° |
| O1 | C5 | C6 | H3 | 127.7° | 120.0° |
| O1 | C5 | C6 | H4 | 112.1° | 120.0° |
| N2 | N1 | C7 | C8 | 0.0° | 0.0° |
| N1 | N2 | C9 | C8 | 0.2° | 0.0° |
| N2 | N1 | C6 | H3 | 135.0° | 65.0° |
| N2 | N1 | C6 | H4 | 14.9° | 175.0° |
| N2 | N1 | C7 | H5 | 180.0° | 180.0° |
| N1 | N2 | C9 | H15 | 179.8° | 179.9° |
| C7 | N1 | N2 | C9 | 0.1° | 0.0° |
| N1 | C7 | C8 | H5 | 180.0° | 180.0° |
| N1 | C7 | C8 | C9 | 0.1° | 0.0° |
| C7 | N1 | C6 | H3 | 44.3° | 114.7° |
| C7 | N1 | C6 | H4 | 164.4° | 5.3° |
| N1 | C7 | C8 | H6 | 179.8° | 180.0° |
| N2 | C9 | C8 | C7 | 0.2° | 0.0° |
| N2 | C9 | C8 | H15 | 180.0° | 180.0° |
| N2 | C9 | C8 | H6 | 179.8° | 180.0° |
| C7 | C8 | C9 | H6 | 180.0° | 180.0° |
| C7 | C8 | C9 | H15 | 179.8° | 179.9° |
| C9 | C8 | C7 | H5 | 179.8° | 180.0° |
| H1 | C4 | C3 | H13 | 49.2° | 52.5° |
| H1 | C4 | C3 | H14 | 70.1° | 68.1° |
| H2 | C4 | C3 | H13 | 168.2° | 172.6° |
| H2 | C4 | C3 | H14 | 48.9° | 52.0° |
| H5 | C7 | C8 | H6 | 0.2° | 0.0° |
| H6 | C8 | C9 | H15 | 0.2° | 0.0° |
| H7 | C | H8 | H9 | 120.0° | 120.0° |
| H7 | C | C1 | H10 | 58.0° | 179.9° |
| H8 | C | C1 | H10 | 61.9° | 59.8° |
| H9 | C | C1 | H10 | 178.1° | 60.1° |
| H10 | C1 | C2 | H11 | 58.7° | 172.6° |
| H10 | C1 | C2 | H12 | 179.3° | 52.0° |
