A1JCI
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| O12 | C7 | sing | 1.43Å | 1.42Å | |
| C8 | C7 | sing | 1.53Å | 1.57Å | |
| C8 | N3 | sing | 1.47Å | 1.48Å | |
| CL11 | C10 | sing | 1.64Å | 1.64Å | |
| C10 | C9 | trip | 1.17Å | 1.16Å | |
| C9 | C7 | sing | 1.47Å | 1.45Å | |
| C7 | C6 | sing | 1.53Å | 1.53Å | |
| N3 | C4 | sing | 1.47Å | 1.49Å | |
| N3 | C2 | sing | 1.47Å | 1.51Å | |
| C4 | C5 | sing | 1.53Å | 1.53Å | |
| C6 | C5 | sing | 1.54Å | 1.56Å | |
| C6 | C1 | sing | 1.53Å | 1.55Å | |
| C2 | C1 | sing | 1.53Å | 1.55Å | |
| C1 | H1 | sing | 1.09Å | 1.10Å | |
| C1 | H2 | sing | 1.09Å | 1.10Å | |
| C2 | H3 | sing | 1.09Å | 1.10Å | |
| C2 | H4 | sing | 1.09Å | 1.10Å | |
| C8 | H5 | sing | 1.09Å | 1.10Å | |
| C8 | H6 | sing | 1.09Å | 1.10Å | |
| C4 | H8 | sing | 1.09Å | 1.10Å | |
| C4 | H9 | sing | 1.09Å | 1.10Å | |
| C5 | H10 | sing | 1.09Å | 1.10Å | |
| C5 | H11 | sing | 1.09Å | 1.10Å | |
| C6 | H12 | sing | 1.09Å | 1.10Å | |
| O12 | H13 | sing | 0.97Å | 0.95Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| O12 | C7 | C8 | 111.8° | 109.5° |
| O12 | C7 | C9 | 111.7° | 109.7° |
| O12 | C7 | C6 | 106.3° | 109.6° |
| C7 | O12 | H13 | 109.5° | 114.0° |
| C7 | C8 | N3 | 111.3° | 109.4° |
| C8 | C7 | C9 | 110.8° | 109.7° |
| C8 | C7 | C6 | 108.6° | 108.8° |
| C7 | C8 | H5 | 109.0° | 109.5° |
| C7 | C8 | H6 | 109.0° | 109.5° |
| C8 | N3 | C4 | 109.7° | 111.0° |
| C8 | N3 | C2 | 106.9° | 111.1° |
| N3 | C8 | H5 | 109.0° | 109.5° |
| N3 | C8 | H6 | 109.0° | 109.4° |
| CL11 | C10 | C9 | 178.5° | 180.0° |
| C10 | C9 | C7 | 177.1° | 180.0° |
| C9 | C7 | C6 | 107.4° | 109.5° |
| C7 | C6 | C5 | 106.8° | 108.6° |
| C7 | C6 | C1 | 107.7° | 108.6° |
| C7 | C6 | H12 | 111.2° | 110.1° |
| C4 | N3 | C2 | 111.3° | 111.1° |
| N3 | C4 | C5 | 110.8° | 109.3° |
| N3 | C4 | H8 | 109.2° | 109.5° |
| N3 | C4 | H9 | 109.2° | 109.5° |
| N3 | C2 | C1 | 110.5° | 109.3° |
| N3 | C2 | H3 | 109.2° | 109.5° |
| N3 | C2 | H4 | 109.2° | 109.6° |
| C4 | C5 | C6 | 110.2° | 108.9° |
| C5 | C4 | H8 | 109.1° | 109.5° |
| C5 | C4 | H9 | 109.1° | 109.5° |
| C4 | C5 | H10 | 109.3° | 109.6° |
| C4 | C5 | H11 | 109.3° | 109.6° |
| C5 | C6 | C1 | 109.5° | 108.4° |
| C6 | C5 | H10 | 109.3° | 109.5° |
| C6 | C5 | H11 | 109.3° | 109.6° |
| C5 | C6 | H12 | 110.7° | 110.2° |
| C6 | C1 | C2 | 109.6° | 108.9° |
| C6 | C1 | H1 | 109.5° | 109.6° |
| C6 | C1 | H2 | 109.4° | 109.5° |
| C1 | C6 | H12 | 110.9° | 110.8° |
| C2 | C1 | H1 | 109.5° | 109.6° |
| C2 | C1 | H2 | 109.5° | 109.6° |
| C1 | C2 | H3 | 109.2° | 109.4° |
| C1 | C2 | H4 | 109.2° | 109.5° |
| H1 | C1 | H2 | 109.5° | 109.6° |
| H3 | C2 | H4 | 109.4° | 109.5° |
| H5 | C8 | H6 | 109.5° | 109.6° |
| H8 | C4 | H9 | 109.5° | 109.6° |
| H10 | C5 | H11 | 109.4° | 109.6° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| O12 | C7 | C8 | C9 | 125.2° | 120.5° |
| O12 | C7 | C8 | C6 | 117.0° | 119.7° |
| O12 | C7 | C8 | N3 | 109.4° | 119.8° |
| O12 | C7 | C9 | C10 | 174.5° | 27.2° |
| O12 | C7 | C9 | C6 | 116.2° | 120.3° |
| O12 | C7 | C6 | C5 | 57.8° | 60.9° |
| O12 | C7 | C6 | C1 | 175.4° | 178.6° |
| O12 | C7 | C8 | H5 | 10.9° | 0.2° |
| O12 | C7 | C8 | H6 | 130.3° | 120.3° |
| O12 | C7 | C6 | H12 | 63.0° | 59.9° |
| C7 | C8 | N3 | H5 | 120.3° | 120.0° |
| C7 | C8 | N3 | H6 | 120.3° | 119.9° |
| C8 | C7 | C9 | C10 | 49.2° | 147.6° |
| C8 | C7 | C9 | C6 | 118.5° | 119.4° |
| C7 | C8 | N3 | C4 | 55.3° | 62.2° |
| C7 | C8 | N3 | C2 | 65.5° | 61.9° |
| C8 | C7 | C6 | C5 | 62.6° | 58.8° |
| C8 | C7 | C6 | C1 | 55.0° | 59.0° |
| C7 | C8 | H5 | H6 | 119.2° | 120.1° |
| C8 | C7 | C6 | H12 | 176.6° | 179.5° |
| C8 | C7 | O12 | H13 | 180.0° | 60.8° |
| N3 | C8 | C7 | C9 | 125.4° | 119.7° |
| N3 | C8 | C7 | C6 | 7.6° | 0.1° |
| C8 | N3 | C4 | C2 | 118.1° | 124.1° |
| C8 | N3 | C4 | C5 | 62.1° | 62.1° |
| C8 | N3 | C2 | C1 | 57.8° | 62.0° |
| C8 | N3 | C2 | H3 | 178.0° | 57.9° |
| C8 | N3 | C2 | H4 | 62.3° | 178.0° |
| N3 | C8 | H5 | H6 | 119.2° | 120.0° |
| C8 | N3 | C4 | H8 | 58.1° | 57.8° |
| C8 | N3 | C4 | H9 | 177.7° | 178.0° |
| CL11 | C10 | C9 | C7 | 78.6° | 143.7° |
| C10 | C9 | C7 | C6 | 69.3° | 93.1° |
| C9 | C7 | C6 | C5 | 177.5° | 178.7° |
| C9 | C7 | C6 | C1 | 64.9° | 61.0° |
| C9 | C7 | C8 | H5 | 114.4° | 120.3° |
| C9 | C7 | C8 | H6 | 5.1° | 0.1° |
| C9 | C7 | C6 | H12 | 56.7° | 60.5° |
| C9 | C7 | O12 | H13 | 55.3° | 59.7° |
| C7 | C6 | C5 | C4 | 56.6° | 58.9° |
| C7 | C6 | C5 | C1 | 116.3° | 117.8° |
| C7 | C6 | C5 | H12 | 121.1° | 120.7° |
| C7 | C6 | C1 | H12 | 121.8° | 121.1° |
| C7 | C6 | C1 | C2 | 62.3° | 58.9° |
| C7 | C6 | C1 | H1 | 57.8° | 178.8° |
| C7 | C6 | C1 | H2 | 177.7° | 60.9° |
| C6 | C7 | C8 | H5 | 127.9° | 119.9° |
| C6 | C7 | C8 | H6 | 112.7° | 120.0° |
| C7 | C6 | C5 | H10 | 63.6° | 60.9° |
| C7 | C6 | C5 | H11 | 176.7° | 178.8° |
| C6 | C7 | O12 | H13 | 61.6° | 180.0° |
| N3 | C4 | C5 | H8 | 120.2° | 119.9° |
| N3 | C4 | C5 | H9 | 120.2° | 119.9° |
| N3 | C4 | C5 | C6 | 4.7° | 0.1° |
| C4 | N3 | C2 | C1 | 61.9° | 62.1° |
| C4 | N3 | C2 | H3 | 58.3° | 178.0° |
| C4 | N3 | C2 | H4 | 177.9° | 57.9° |
| C4 | N3 | C8 | H5 | 65.0° | 57.8° |
| C4 | N3 | C8 | H6 | 175.6° | 177.9° |
| N3 | C4 | H8 | H9 | 119.4° | 120.1° |
| N3 | C4 | C5 | H10 | 124.8° | 119.9° |
| N3 | C4 | C5 | H11 | 115.4° | 119.9° |
| C2 | N3 | C4 | C5 | 56.0° | 62.0° |
| N3 | C2 | C1 | C6 | 4.9° | 0.1° |
| N3 | C2 | C1 | H3 | 120.2° | 120.0° |
| N3 | C2 | C1 | H4 | 120.2° | 120.0° |
| N3 | C2 | C1 | H1 | 115.2° | 119.8° |
| N3 | C2 | C1 | H2 | 124.9° | 119.9° |
| N3 | C2 | H3 | H4 | 119.5° | 120.2° |
| C2 | N3 | C8 | H5 | 174.2° | 178.1° |
| C2 | N3 | C8 | H6 | 54.8° | 58.0° |
| C2 | N3 | C4 | H8 | 176.2° | 178.1° |
| C2 | N3 | C4 | H9 | 64.2° | 57.9° |
| C4 | C5 | C6 | H10 | 120.1° | 119.8° |
| C4 | C5 | C6 | H11 | 120.1° | 119.9° |
| C4 | C5 | C6 | C1 | 59.8° | 58.9° |
| C5 | C4 | H8 | H9 | 119.4° | 120.1° |
| C4 | C5 | H10 | H11 | 119.7° | 120.3° |
| C4 | C5 | C6 | H12 | 177.7° | 179.6° |
| C5 | C6 | C1 | H12 | 122.4° | 121.1° |
| C5 | C6 | C1 | C2 | 53.5° | 58.9° |
| C5 | C6 | C1 | H1 | 173.5° | 61.0° |
| C5 | C6 | C1 | H2 | 66.5° | 178.7° |
| C6 | C5 | C4 | H8 | 115.5° | 119.9° |
| C6 | C5 | C4 | H9 | 124.9° | 120.0° |
| C6 | C5 | H10 | H11 | 119.7° | 120.3° |
| C6 | C1 | C2 | H1 | 120.0° | 119.9° |
| C6 | C1 | C2 | H2 | 120.0° | 119.8° |
| C6 | C1 | H1 | H2 | 119.9° | 120.2° |
| C6 | C1 | C2 | H3 | 115.3° | 119.9° |
| C6 | C1 | C2 | H4 | 125.0° | 120.1° |
| C1 | C6 | C5 | H10 | 179.9° | 178.8° |
| C1 | C6 | C5 | H11 | 60.4° | 61.0° |
| C2 | C1 | H1 | H2 | 120.0° | 120.3° |
| C1 | C2 | H3 | H4 | 119.6° | 120.0° |
| C2 | C1 | C6 | H12 | 175.9° | 180.0° |
| H1 | C1 | C2 | H3 | 124.7° | 120.2° |
| H1 | C1 | C2 | H4 | 5.0° | 0.2° |
| H1 | C1 | C6 | H12 | 64.0° | 60.1° |
| H2 | C1 | C2 | H3 | 4.7° | 0.1° |
| H2 | C1 | C2 | H4 | 115.0° | 120.1° |
| H2 | C1 | C6 | H12 | 55.9° | 60.1° |
| H8 | C4 | C5 | H10 | 4.6° | 0.1° |
| H8 | C4 | C5 | H11 | 124.4° | 120.2° |
| H9 | C4 | C5 | H10 | 115.0° | 120.2° |
| H9 | C4 | C5 | H11 | 4.8° | 0.1° |
| H10 | C5 | C6 | H12 | 57.6° | 59.8° |
| H11 | C5 | C6 | H12 | 62.2° | 60.4° |
