9V2
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C7 | C3 | sing | 1.53Å | 1.52Å | |
| C3 | C1 | sing | 1.53Å | 1.53Å | |
| O1 | C4 | doub | 1.21Å | 1.22Å | |
| N | C4 | sing | 1.34Å | 1.34Å | |
| N | C6 | sing | 1.34Å | 1.26Å | |
| C4 | C1 | sing | 1.51Å | 1.51Å | |
| C1 | C2 | sing | 1.54Å | 1.54Å | |
| C1 | C5 | sing | 1.53Å | 1.51Å | |
| C6 | O2 | doub | 1.21Å | 1.23Å | |
| C6 | C2 | sing | 1.51Å | 1.53Å | |
| N | H1 | sing | 0.97Å | 1.00Å | |
| C3 | H2 | sing | 1.09Å | 1.10Å | |
| C3 | H3 | sing | 1.09Å | 1.10Å | |
| C7 | H4 | sing | 1.09Å | 1.10Å | |
| C7 | H5 | sing | 1.09Å | 1.10Å | |
| C7 | H6 | sing | 1.09Å | 1.10Å | |
| C5 | H7 | sing | 1.09Å | 1.10Å | |
| C5 | H8 | sing | 1.09Å | 1.10Å | |
| C5 | H9 | sing | 1.09Å | 1.10Å | |
| C2 | H10 | sing | 1.09Å | 1.10Å | |
| C2 | H11 | sing | 1.09Å | 1.10Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C7 | C3 | C1 | 115.3° | 109.5° |
| C7 | C3 | H2 | 108.0° | 109.5° |
| C7 | C3 | H3 | 108.0° | 109.5° |
| C3 | C7 | H4 | 109.5° | 109.4° |
| C3 | C7 | H5 | 109.5° | 109.5° |
| C3 | C7 | H6 | 109.5° | 109.5° |
| C3 | C1 | C4 | 110.5° | 110.6° |
| C3 | C1 | C2 | 111.1° | 110.6° |
| C3 | C1 | C5 | 108.7° | 110.7° |
| C1 | C3 | H2 | 108.0° | 109.5° |
| C1 | C3 | H3 | 108.0° | 109.5° |
| O1 | C4 | N | 125.4° | 125.4° |
| O1 | C4 | C1 | 124.3° | 125.4° |
| C4 | N | C6 | 112.8° | 114.4° |
| N | C4 | C1 | 110.3° | 109.2° |
| C4 | N | H1 | 123.6° | 122.7° |
| N | C6 | O2 | 124.6° | 125.4° |
| N | C6 | C2 | 110.5° | 109.3° |
| C6 | N | H1 | 123.6° | 122.8° |
| C4 | C1 | C2 | 100.0° | 103.5° |
| C4 | C1 | C5 | 112.5° | 110.6° |
| C2 | C1 | C5 | 113.9° | 110.6° |
| C1 | C2 | C6 | 103.2° | 103.6° |
| C1 | C2 | H10 | 111.0° | 110.6° |
| C1 | C2 | H11 | 111.0° | 110.6° |
| C1 | C5 | H7 | 109.5° | 109.5° |
| C1 | C5 | H8 | 109.5° | 109.5° |
| C1 | C5 | H9 | 109.5° | 109.5° |
| O2 | C6 | C2 | 124.9° | 125.3° |
| C6 | C2 | H10 | 111.0° | 110.5° |
| C6 | C2 | H11 | 111.0° | 110.9° |
| H2 | C3 | H3 | 109.5° | 109.4° |
| H4 | C7 | H5 | 109.5° | 109.5° |
| H4 | C7 | H6 | 109.4° | 109.4° |
| H5 | C7 | H6 | 109.5° | 109.5° |
| H7 | C5 | H8 | 109.5° | 109.4° |
| H7 | C5 | H9 | 109.5° | 109.5° |
| H8 | C5 | H9 | 109.5° | 109.5° |
| H10 | C2 | H11 | 109.5° | 110.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C7 | C3 | C1 | H2 | 120.8° | 120.0° |
| C7 | C3 | C1 | H3 | 120.8° | 120.0° |
| C7 | C3 | C1 | C4 | 59.7° | 61.4° |
| C7 | C3 | C1 | C2 | 169.7° | 175.6° |
| C7 | C3 | C1 | C5 | 64.2° | 61.5° |
| C7 | C3 | H2 | H3 | 117.3° | 120.0° |
| C3 | C7 | H4 | H5 | 120.0° | 120.0° |
| C3 | C7 | H4 | H6 | 120.0° | 120.0° |
| C3 | C7 | H5 | H6 | 120.0° | 120.0° |
| C3 | C1 | C4 | O1 | 81.5° | 61.5° |
| C3 | C1 | C4 | N | 99.2° | 118.7° |
| C3 | C1 | C4 | C2 | 117.1° | 118.6° |
| C3 | C1 | C4 | C5 | 121.7° | 123.0° |
| C3 | C1 | C2 | C5 | 123.1° | 123.0° |
| C3 | C1 | C2 | C6 | 104.6° | 118.7° |
| C1 | C3 | H2 | H3 | 117.3° | 120.0° |
| C1 | C3 | C7 | H4 | 180.0° | 60.0° |
| C1 | C3 | C7 | H5 | 60.0° | 60.0° |
| C1 | C3 | C7 | H6 | 60.0° | 180.0° |
| C3 | C1 | C5 | H7 | 180.0° | 62.2° |
| C3 | C1 | C5 | H8 | 60.0° | 57.8° |
| C3 | C1 | C5 | H9 | 60.0° | 177.8° |
| C3 | C1 | C2 | H10 | 136.4° | 122.9° |
| C3 | C1 | C2 | H11 | 14.4° | 0.2° |
| O1 | C4 | N | C1 | 179.4° | 179.8° |
| O1 | C4 | N | C6 | 161.7° | 180.0° |
| O1 | C4 | C1 | C2 | 161.4° | 180.0° |
| O1 | C4 | C1 | C5 | 40.2° | 61.5° |
| O1 | C4 | N | H1 | 18.3° | 0.0° |
| C4 | N | C6 | H1 | 180.0° | 180.0° |
| N | C4 | C1 | C2 | 17.9° | 0.2° |
| N | C4 | C1 | C5 | 139.2° | 118.3° |
| C4 | N | C6 | O2 | 170.8° | 180.0° |
| C4 | N | C6 | C2 | 8.6° | 0.1° |
| C6 | N | C4 | C1 | 17.7° | 0.2° |
| N | C6 | C2 | C1 | 3.5° | 0.0° |
| N | C6 | O2 | C2 | 179.3° | 179.9° |
| N | C6 | C2 | H10 | 115.5° | 118.5° |
| N | C6 | C2 | H11 | 122.4° | 118.6° |
| C4 | C1 | C2 | C5 | 120.2° | 118.4° |
| C4 | C1 | C2 | C6 | 12.1° | 0.1° |
| C1 | C4 | N | H1 | 162.3° | 179.8° |
| C4 | C1 | C3 | H2 | 179.4° | 58.6° |
| C4 | C1 | C3 | H3 | 61.1° | 178.5° |
| C4 | C1 | C5 | H7 | 57.3° | 60.8° |
| C4 | C1 | C5 | H8 | 62.7° | 179.3° |
| C4 | C1 | C5 | H9 | 177.3° | 59.3° |
| C4 | C1 | C2 | H10 | 106.9° | 118.5° |
| C4 | C1 | C2 | H11 | 131.0° | 118.7° |
| C1 | C2 | C6 | O2 | 177.1° | 179.9° |
| C1 | C2 | C6 | H10 | 119.0° | 118.5° |
| C1 | C2 | C6 | H11 | 119.0° | 118.6° |
| C2 | C1 | C3 | H2 | 69.4° | 55.6° |
| C2 | C1 | C3 | H3 | 48.9° | 64.4° |
| C2 | C1 | C5 | H7 | 55.6° | 174.8° |
| C2 | C1 | C5 | H8 | 175.6° | 65.2° |
| C2 | C1 | C5 | H9 | 64.4° | 54.8° |
| C1 | C2 | H10 | H11 | 122.9° | 122.8° |
| C5 | C1 | C2 | C6 | 132.3° | 118.3° |
| C5 | C1 | C3 | H2 | 56.7° | 178.5° |
| C5 | C1 | C3 | H3 | 175.0° | 58.6° |
| C1 | C5 | H7 | H8 | 120.0° | 120.0° |
| C1 | C5 | H7 | H9 | 120.0° | 120.1° |
| C1 | C5 | H8 | H9 | 120.0° | 120.0° |
| C5 | C1 | C2 | H10 | 13.3° | 0.1° |
| C5 | C1 | C2 | H11 | 108.8° | 122.8° |
| O2 | C6 | N | H1 | 9.2° | 0.1° |
| O2 | C6 | C2 | H10 | 63.9° | 61.4° |
| O2 | C6 | C2 | H11 | 58.2° | 61.5° |
| C2 | C6 | N | H1 | 171.4° | 179.9° |
| C6 | C2 | H10 | H11 | 122.9° | 123.1° |
| H2 | C3 | C7 | H4 | 59.2° | 180.0° |
| H2 | C3 | C7 | H5 | 60.8° | 60.0° |
| H2 | C3 | C7 | H6 | 179.2° | 60.0° |
| H3 | C3 | C7 | H4 | 59.1° | 60.0° |
| H3 | C3 | C7 | H5 | 179.2° | 180.0° |
| H3 | C3 | C7 | H6 | 60.9° | 60.0° |
| H4 | C7 | H5 | H6 | 120.0° | 120.0° |
| H7 | C5 | H8 | H9 | 120.0° | 120.0° |
