BOC
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| O1 | C | doub | 1.20Å | 1.25Å | |
| C | O2 | sing | 1.42Å | 1.42Å | |
| O2 | CT | sing | 1.43Å | 1.40Å | |
| CT | C1 | sing | 1.53Å | 1.54Å | |
| CT | C2 | sing | 1.53Å | 1.54Å | |
| CT | C3 | sing | 1.53Å | 1.50Å | |
| O3 | C | sing | 1.42Å | 34.76Å | |
| C1 | H11 | sing | 1.10Å | 1.11Å | |
| C1 | H12 | sing | 1.09Å | 1.12Å | |
| C1 | H13 | sing | 1.10Å | 1.11Å | |
| C2 | H21 | sing | 1.10Å | 1.11Å | |
| C2 | H22 | sing | 1.10Å | 1.11Å | |
| C2 | H23 | sing | 1.10Å | 1.12Å | |
| C3 | H31 | sing | 1.10Å | 1.11Å | |
| C3 | H32 | sing | 1.09Å | 1.12Å | |
| C3 | H33 | sing | 1.10Å | 1.12Å | |
| O3 | H3 | sing | 0.98Å | 0.00Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| O1 | C | O2 | 114.4° | 109.5° |
| O1 | C | O3 | 145.3° | 109.7° |
| C | O2 | CT | 123.9° | 112.6° |
| O2 | C | O3 | 49.1° | 112.2° |
| O2 | CT | C1 | 115.9° | 108.6° |
| O2 | CT | C2 | 110.9° | 107.5° |
| O2 | CT | C3 | 101.5° | 108.6° |
| C1 | CT | C2 | 100.6° | 110.6° |
| C1 | CT | C3 | 114.3° | 110.9° |
| CT | C1 | H11 | 115.9° | 110.8° |
| CT | C1 | H12 | 109.9° | 111.7° |
| CT | C1 | H13 | 109.8° | 110.9° |
| C2 | CT | C3 | 114.1° | 110.6° |
| CT | C2 | H21 | 110.9° | 110.9° |
| CT | C2 | H22 | 111.7° | 110.9° |
| CT | C2 | H23 | 111.7° | 111.6° |
| CT | C3 | H31 | 101.6° | 110.9° |
| CT | C3 | H32 | 115.3° | 111.6° |
| CT | C3 | H33 | 115.3° | 110.8° |
| C | O3 | H3 | 90.0° | 107.4° |
| H11 | C1 | H12 | 109.9° | 108.5° |
| H11 | C1 | H13 | 109.9° | 106.3° |
| H12 | C1 | H13 | 100.3° | 108.5° |
| H21 | C2 | H22 | 111.7° | 106.4° |
| H21 | C2 | H23 | 111.7° | 108.4° |
| H22 | C2 | H23 | 98.7° | 108.5° |
| H31 | C3 | H32 | 115.2° | 108.4° |
| H31 | C3 | H33 | 115.3° | 106.4° |
| H32 | C3 | H33 | 95.1° | 108.6° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| O1 | C | O2 | O3 | 143.2° | 122.0° |
| O1 | C | O2 | CT | 56.3° | 60.0° |
| O1 | C | O3 | H3 | 90.0° | 0.0° |
| C | O2 | CT | C1 | 25.2° | 60.0° |
| C | O2 | CT | C2 | 88.7° | 179.7° |
| C | O2 | CT | C3 | 149.7° | 60.7° |
| O2 | C | O3 | H3 | 90.0° | 121.9° |
| O2 | CT | C1 | C2 | 119.6° | 117.7° |
| O2 | CT | C1 | C3 | 117.6° | 119.2° |
| O2 | CT | C2 | C3 | 113.9° | 118.4° |
| CT | O2 | C | O3 | 87.0° | 178.0° |
| O2 | CT | C1 | H11 | 180.0° | 57.9° |
| O2 | CT | C1 | H12 | 54.7° | 179.0° |
| O2 | CT | C1 | H13 | 54.7° | 59.9° |
| O2 | CT | C2 | H21 | 180.0° | 58.9° |
| O2 | CT | C2 | H22 | 54.7° | 59.0° |
| O2 | CT | C2 | H23 | 54.8° | 180.0° |
| O2 | CT | C3 | H31 | 180.0° | 60.2° |
| O2 | CT | C3 | H32 | 54.7° | 178.9° |
| O2 | CT | C3 | H33 | 54.7° | 57.7° |
| C1 | CT | C2 | C3 | 122.9° | 123.2° |
| CT | C1 | H11 | H12 | 125.3° | 122.9° |
| CT | C1 | H11 | H13 | 125.2° | 120.6° |
| CT | C1 | H12 | H13 | 115.6° | 122.5° |
| C1 | CT | C2 | H21 | 56.8° | 177.3° |
| C1 | CT | C2 | H22 | 68.5° | 59.4° |
| C1 | CT | C2 | H23 | 178.0° | 61.6° |
| C1 | CT | C3 | H31 | 54.4° | 59.0° |
| C1 | CT | C3 | H32 | 179.7° | 61.9° |
| C1 | CT | C3 | H33 | 70.9° | 177.0° |
| C2 | CT | C1 | H11 | 60.4° | 59.8° |
| C2 | CT | C1 | H12 | 174.4° | 61.3° |
| C2 | CT | C1 | H13 | 64.9° | 177.6° |
| CT | C2 | H21 | H22 | 125.3° | 120.6° |
| CT | C2 | H21 | H23 | 125.2° | 122.9° |
| CT | C2 | H22 | H23 | 117.6° | 122.9° |
| C2 | CT | C3 | H31 | 60.6° | 177.9° |
| C2 | CT | C3 | H32 | 64.6° | 61.2° |
| C2 | CT | C3 | H33 | 174.0° | 60.0° |
| C3 | CT | C1 | H11 | 62.4° | 177.2° |
| C3 | CT | C1 | H12 | 62.9° | 61.8° |
| C3 | CT | C1 | H13 | 172.3° | 59.3° |
| C3 | CT | C2 | H21 | 66.1° | 59.4° |
| C3 | CT | C2 | H22 | 168.6° | 177.4° |
| C3 | CT | C2 | H23 | 59.1° | 61.6° |
| CT | C3 | H31 | H32 | 125.3° | 122.8° |
| CT | C3 | H31 | H33 | 125.3° | 120.6° |
| CT | C3 | H32 | H33 | 121.1° | 122.5° |
| H11 | C1 | H12 | H13 | 115.7° | 115.1° |
| H21 | C2 | H22 | H23 | 117.6° | 116.5° |
| H31 | C3 | H32 | H33 | 121.1° | 115.1° |
