A1CV3
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| O1 | C1 | doub | 1.21Å | 1.23Å | |
| C1 | C2 | sing | 1.51Å | 1.51Å | |
| C2 | C3 | sing | 1.54Å | 1.54Å | |
| C3 | C4 | sing | 1.54Å | 1.53Å | |
| C4 | C5 | sing | 1.54Å | 1.53Å | |
| C2 | C5 | sing | 1.54Å | 1.54Å | |
| C1 | N1 | sing | 1.35Å | 1.35Å | |
| N1 | C6 | sing | 1.47Å | 1.47Å | |
| C6 | C7 | sing | 1.53Å | 1.51Å | |
| C7 | O2 | sing | 1.43Å | 1.42Å | |
| O2 | C8 | sing | 1.43Å | 1.42Å | |
| C8 | C9 | sing | 1.53Å | 1.51Å | |
| N1 | C9 | sing | 1.47Å | 1.47Å | |
| C2 | H1 | sing | 1.09Å | 1.10Å | |
| C3 | H2 | sing | 1.09Å | 1.10Å | |
| C3 | H3 | sing | 1.09Å | 1.10Å | |
| C4 | H4 | sing | 1.09Å | 1.10Å | |
| C4 | H5 | sing | 1.09Å | 1.10Å | |
| C5 | H6 | sing | 1.09Å | 1.10Å | |
| C5 | H7 | sing | 1.09Å | 1.10Å | |
| C6 | H8 | sing | 1.09Å | 1.10Å | |
| C6 | H9 | sing | 1.09Å | 1.10Å | |
| C7 | H10 | sing | 1.09Å | 1.10Å | |
| C7 | H11 | sing | 1.09Å | 1.10Å | |
| C8 | H12 | sing | 1.09Å | 1.10Å | |
| C8 | H13 | sing | 1.09Å | 1.10Å | |
| C9 | H14 | sing | 1.09Å | 1.10Å | |
| C9 | H15 | sing | 1.09Å | 1.10Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| O1 | C1 | C2 | 120.6° | 120.0° |
| O1 | C1 | N1 | 120.3° | 120.0° |
| C1 | C2 | C3 | 119.3° | 113.6° |
| C1 | C2 | C5 | 119.9° | 113.6° |
| C2 | C1 | N1 | 119.1° | 120.0° |
| C1 | C2 | H1 | 110.1° | 112.8° |
| C2 | C3 | C4 | 86.5° | 87.1° |
| C3 | C2 | C5 | 86.2° | 87.1° |
| C3 | C2 | H1 | 109.6° | 113.7° |
| C2 | C3 | H2 | 114.9° | 113.6° |
| C2 | C3 | H3 | 114.9° | 113.7° |
| C3 | C4 | C5 | 86.9° | 87.1° |
| C4 | C3 | H2 | 114.9° | 113.6° |
| C4 | C3 | H3 | 114.9° | 113.6° |
| C3 | C4 | H4 | 114.8° | 113.6° |
| C3 | C4 | H5 | 114.8° | 113.6° |
| C4 | C5 | C2 | 86.5° | 87.1° |
| C5 | C4 | H4 | 114.8° | 113.6° |
| C5 | C4 | H5 | 114.8° | 113.7° |
| C4 | C5 | H6 | 114.9° | 113.6° |
| C4 | C5 | H7 | 114.9° | 113.6° |
| C5 | C2 | H1 | 109.6° | 113.6° |
| C2 | C5 | H6 | 114.9° | 113.6° |
| C2 | C5 | H7 | 114.9° | 113.6° |
| C1 | N1 | C6 | 124.7° | 121.0° |
| C1 | N1 | C9 | 122.9° | 121.0° |
| N1 | C6 | C7 | 109.6° | 108.4° |
| C6 | N1 | C9 | 112.5° | 118.0° |
| N1 | C6 | H8 | 109.5° | 109.7° |
| N1 | C6 | H9 | 109.5° | 109.7° |
| C6 | C7 | O2 | 111.7° | 109.2° |
| C7 | C6 | H8 | 109.4° | 109.7° |
| C7 | C6 | H9 | 109.4° | 109.7° |
| C6 | C7 | H10 | 108.9° | 109.5° |
| C6 | C7 | H11 | 108.9° | 109.5° |
| C7 | O2 | C8 | 109.9° | 114.2° |
| O2 | C7 | H10 | 108.9° | 109.5° |
| O2 | C7 | H11 | 108.9° | 109.5° |
| O2 | C8 | C9 | 111.4° | 109.3° |
| O2 | C8 | H12 | 109.0° | 109.5° |
| O2 | C8 | H13 | 109.0° | 109.5° |
| C8 | C9 | N1 | 109.4° | 108.4° |
| C9 | C8 | H12 | 109.0° | 109.5° |
| C9 | C8 | H13 | 109.0° | 109.5° |
| C8 | C9 | H14 | 109.5° | 109.7° |
| C8 | C9 | H15 | 109.5° | 109.7° |
| N1 | C9 | H14 | 109.5° | 109.7° |
| N1 | C9 | H15 | 109.5° | 109.7° |
| H2 | C3 | H3 | 109.5° | 112.9° |
| H4 | C4 | H5 | 109.5° | 112.9° |
| H6 | C5 | H7 | 109.5° | 112.9° |
| H8 | C6 | H9 | 109.5° | 109.7° |
| H10 | C7 | H11 | 109.5° | 109.5° |
| H12 | C8 | H13 | 109.5° | 109.5° |
| H14 | C9 | H15 | 109.5° | 109.7° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| O1 | C1 | C2 | N1 | 177.8° | 179.8° |
| O1 | C1 | C2 | C3 | 10.5° | 0.2° |
| O1 | C1 | C2 | C5 | 114.0° | 97.3° |
| O1 | C1 | N1 | C6 | 150.1° | 0.2° |
| O1 | C1 | N1 | C9 | 29.7° | 179.7° |
| O1 | C1 | C2 | H1 | 117.4° | 131.5° |
| C1 | C2 | C3 | C5 | 122.3° | 114.5° |
| C1 | C2 | C3 | H1 | 128.2° | 130.9° |
| C1 | C2 | C3 | C4 | 150.0° | 139.9° |
| C1 | C2 | C5 | C4 | 149.5° | 140.0° |
| C1 | C2 | C5 | H1 | 128.8° | 130.8° |
| C2 | C1 | N1 | C6 | 32.1° | 180.0° |
| C2 | C1 | N1 | C9 | 148.2° | 0.1° |
| C1 | C2 | C3 | H2 | 94.2° | 105.5° |
| C1 | C2 | C3 | H3 | 34.1° | 25.4° |
| C1 | C2 | C5 | H6 | 94.7° | 25.5° |
| C1 | C2 | C5 | H7 | 33.6° | 105.5° |
| C2 | C3 | C4 | H2 | 115.8° | 114.6° |
| C2 | C3 | C4 | H3 | 115.9° | 114.6° |
| C3 | C2 | C5 | C4 | 27.7° | 25.4° |
| C3 | C2 | C5 | H1 | 109.4° | 114.6° |
| C3 | C2 | C1 | N1 | 167.3° | 180.0° |
| C2 | C3 | H2 | H3 | 131.0° | 131.3° |
| C2 | C3 | C4 | H4 | 88.1° | 89.1° |
| C2 | C3 | C4 | H5 | 143.8° | 140.0° |
| C3 | C2 | C5 | H6 | 143.5° | 89.1° |
| C3 | C2 | C5 | H7 | 88.2° | 140.0° |
| C3 | C4 | C5 | H4 | 115.9° | 114.5° |
| C3 | C4 | C5 | H5 | 115.9° | 114.5° |
| C4 | C3 | C2 | H1 | 81.8° | 89.2° |
| C4 | C3 | H2 | H3 | 130.9° | 131.2° |
| C3 | C4 | H4 | H5 | 130.8° | 131.3° |
| C3 | C4 | C5 | H6 | 143.7° | 89.1° |
| C3 | C4 | C5 | H7 | 88.0° | 140.0° |
| C4 | C5 | C2 | H6 | 115.8° | 114.5° |
| C4 | C5 | C2 | H7 | 115.9° | 114.5° |
| C4 | C5 | C2 | H1 | 81.8° | 89.2° |
| C5 | C4 | C3 | H2 | 143.7° | 140.0° |
| C5 | C4 | C3 | H3 | 88.0° | 89.2° |
| C5 | C4 | H4 | H5 | 130.8° | 131.3° |
| C4 | C5 | H6 | H7 | 131.0° | 131.2° |
| C5 | C2 | C1 | N1 | 63.8° | 82.5° |
| C5 | C2 | C3 | H2 | 143.5° | 140.0° |
| C5 | C2 | C3 | H3 | 88.2° | 89.1° |
| C2 | C5 | C4 | H4 | 88.1° | 89.1° |
| C2 | C5 | C4 | H5 | 143.8° | 140.0° |
| C2 | C5 | H6 | H7 | 130.9° | 131.3° |
| C1 | N1 | C6 | C9 | 179.8° | 179.9° |
| C1 | N1 | C6 | C7 | 127.0° | 129.4° |
| C1 | N1 | C9 | C8 | 126.3° | 129.5° |
| N1 | C1 | C2 | H1 | 64.7° | 48.7° |
| C1 | N1 | C6 | H8 | 7.0° | 110.8° |
| C1 | N1 | C6 | H9 | 113.0° | 9.7° |
| C1 | N1 | C9 | H14 | 6.3° | 9.7° |
| C1 | N1 | C9 | H15 | 113.7° | 110.8° |
| N1 | C6 | C7 | H8 | 120.0° | 119.7° |
| N1 | C6 | C7 | H9 | 120.0° | 119.7° |
| N1 | C6 | C7 | O2 | 55.8° | 52.3° |
| C6 | N1 | C9 | C8 | 53.5° | 50.5° |
| N1 | C6 | H8 | H9 | 120.0° | 120.5° |
| N1 | C6 | C7 | H10 | 64.5° | 67.6° |
| N1 | C6 | C7 | H11 | 176.1° | 172.3° |
| C6 | N1 | C9 | H14 | 173.5° | 170.3° |
| C6 | N1 | C9 | H15 | 66.5° | 69.3° |
| C6 | C7 | O2 | H10 | 120.3° | 119.9° |
| C6 | C7 | O2 | H11 | 120.3° | 119.9° |
| C6 | C7 | O2 | C8 | 60.1° | 62.5° |
| C7 | C6 | N1 | C9 | 52.8° | 50.5° |
| C7 | C6 | H8 | H9 | 119.9° | 120.5° |
| C6 | C7 | H10 | H11 | 119.0° | 120.1° |
| C7 | O2 | C8 | C9 | 60.7° | 62.5° |
| O2 | C7 | C6 | H8 | 175.8° | 67.4° |
| O2 | C7 | C6 | H9 | 64.2° | 172.0° |
| O2 | C7 | H10 | H11 | 119.0° | 120.1° |
| C7 | O2 | C8 | H12 | 59.6° | 177.5° |
| C7 | O2 | C8 | H13 | 179.0° | 57.4° |
| O2 | C8 | C9 | H12 | 120.3° | 120.0° |
| O2 | C8 | C9 | H13 | 120.3° | 120.0° |
| O2 | C8 | C9 | N1 | 57.1° | 52.3° |
| C8 | O2 | C7 | H10 | 60.2° | 57.4° |
| C8 | O2 | C7 | H11 | 179.5° | 177.5° |
| O2 | C8 | H12 | H13 | 119.2° | 120.1° |
| O2 | C8 | C9 | H14 | 177.0° | 172.0° |
| O2 | C8 | C9 | H15 | 62.9° | 67.5° |
| C8 | C9 | N1 | H14 | 120.0° | 119.8° |
| C8 | C9 | N1 | H15 | 120.0° | 119.7° |
| C9 | C8 | H12 | H13 | 119.1° | 120.1° |
| C8 | C9 | H14 | H15 | 120.0° | 120.6° |
| C9 | N1 | C6 | H8 | 172.8° | 69.2° |
| C9 | N1 | C6 | H9 | 67.2° | 170.2° |
| N1 | C9 | C8 | H12 | 63.2° | 172.2° |
| N1 | C9 | C8 | H13 | 177.3° | 67.7° |
| N1 | C9 | H14 | H15 | 120.0° | 120.5° |
| H1 | C2 | C3 | H2 | 34.0° | 25.4° |
| H1 | C2 | C3 | H3 | 162.3° | 156.3° |
| H1 | C2 | C5 | H6 | 34.1° | 156.3° |
| H1 | C2 | C5 | H7 | 162.3° | 25.3° |
| H2 | C3 | C4 | H4 | 27.7° | 25.5° |
| H2 | C3 | C4 | H5 | 100.4° | 105.4° |
| H3 | C3 | C4 | H4 | 156.0° | 156.3° |
| H3 | C3 | C4 | H5 | 27.9° | 25.4° |
| H4 | C4 | C5 | H6 | 27.7° | 156.4° |
| H4 | C4 | C5 | H7 | 156.1° | 25.5° |
| H5 | C4 | C5 | H6 | 100.4° | 25.4° |
| H5 | C4 | C5 | H7 | 27.9° | 105.5° |
| H8 | C6 | C7 | H10 | 55.5° | 172.7° |
| H8 | C6 | C7 | H11 | 63.8° | 52.5° |
| H9 | C6 | C7 | H10 | 175.4° | 52.1° |
| H9 | C6 | C7 | H11 | 56.1° | 68.0° |
| H12 | C8 | C9 | H14 | 56.7° | 68.0° |
| H12 | C8 | C9 | H15 | 176.8° | 52.5° |
| H13 | C8 | C9 | H14 | 62.7° | 52.1° |
| H13 | C8 | C9 | H15 | 57.3° | 172.6° |
