0B2
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C31 | C37 | sing | 1.51Å | 1.60Å | |
| C31 | O32 | doub | 1.21Å | 1.44Å | |
| C31 | C29 | sing | 1.51Å | 1.55Å | |
| C37 | C38 | sing | 1.53Å | 1.55Å | |
| C37 | C39 | sing | 1.53Å | 1.55Å | |
| O40 | C39 | sing | 1.43Å | 1.43Å | |
| C30 | C29 | sing | 1.53Å | 1.52Å | |
| C30 | C41 | sing | 1.53Å | 1.55Å | |
| C42 | C41 | sing | 1.53Å | 1.49Å | |
| C42 | C43 | sing | 1.53Å | 1.52Å | |
| C29 | N28 | sing | 1.47Å | 1.47Å | |
| C41 | C46 | sing | 1.53Å | 1.53Å | |
| C43 | C44 | sing | 1.53Å | 1.51Å | |
| C46 | C45 | sing | 1.53Å | 1.55Å | |
| C44 | C45 | sing | 1.53Å | 1.53Å | |
| N28 | H28 | sing | 1.01Å | 1.00Å | |
| C29 | H29 | sing | 1.09Å | 1.10Å | |
| C30 | H30 | sing | 1.09Å | 1.10Å | |
| C30 | H31 | sing | 1.09Å | 1.10Å | |
| C41 | H32 | sing | 1.09Å | 1.10Å | |
| C42 | H33 | sing | 1.09Å | 1.10Å | |
| C42 | H34 | sing | 1.09Å | 1.10Å | |
| C43 | H35 | sing | 1.09Å | 1.10Å | |
| C43 | H36 | sing | 1.09Å | 1.10Å | |
| C44 | H37 | sing | 1.09Å | 1.10Å | |
| C44 | H38 | sing | 1.09Å | 1.10Å | |
| C45 | H39 | sing | 1.09Å | 1.10Å | |
| C45 | H40 | sing | 1.09Å | 1.10Å | |
| C46 | H41 | sing | 1.09Å | 1.10Å | |
| C46 | H42 | sing | 1.09Å | 1.10Å | |
| C37 | H45 | sing | 1.09Å | 1.10Å | |
| C38 | H46 | sing | 1.09Å | 1.10Å | |
| C38 | H47 | sing | 1.09Å | 1.10Å | |
| C38 | H48 | sing | 1.09Å | 1.10Å | |
| C39 | H49 | sing | 1.09Å | 1.10Å | |
| C39 | H50 | sing | 1.09Å | 1.10Å | |
| O40 | H51 | sing | 0.97Å | 0.95Å | |
| N28 | H2 | sing | 1.01Å | 1.00Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C37 | C31 | O32 | 109.7° | 120.0° |
| C37 | C31 | C29 | 117.2° | 120.0° |
| C31 | C37 | C38 | 110.2° | 109.5° |
| C31 | C37 | C39 | 106.1° | 109.5° |
| C31 | C37 | H45 | 111.6° | 109.5° |
| O32 | C31 | C29 | 108.4° | 120.0° |
| C31 | C29 | C30 | 105.5° | 109.5° |
| C31 | C29 | N28 | 111.2° | 109.5° |
| C31 | C29 | H29 | 109.2° | 109.5° |
| C38 | C37 | C39 | 103.9° | 109.4° |
| C38 | C37 | H45 | 112.3° | 109.5° |
| C37 | C38 | H46 | 109.5° | 109.5° |
| C37 | C38 | H47 | 109.5° | 109.5° |
| C37 | C38 | H48 | 109.5° | 109.4° |
| C37 | C39 | O40 | 106.3° | 109.5° |
| C39 | C37 | H45 | 112.3° | 109.5° |
| C37 | C39 | H49 | 110.3° | 109.5° |
| C37 | C39 | H50 | 110.3° | 109.5° |
| O40 | C39 | H49 | 110.3° | 109.4° |
| O40 | C39 | H50 | 110.2° | 109.5° |
| C39 | O40 | H51 | 109.5° | 114.0° |
| C29 | C30 | C41 | 114.3° | 109.5° |
| C30 | C29 | N28 | 110.7° | 109.5° |
| C30 | C29 | H29 | 109.7° | 109.5° |
| C29 | C30 | H30 | 108.3° | 109.5° |
| C29 | C30 | H31 | 108.2° | 109.5° |
| C30 | C41 | C42 | 104.4° | 109.5° |
| C30 | C41 | C46 | 114.2° | 109.5° |
| C41 | C30 | H30 | 108.2° | 109.5° |
| C41 | C30 | H31 | 108.2° | 109.4° |
| C30 | C41 | H32 | 109.9° | 109.5° |
| C41 | C42 | C43 | 108.0° | 109.5° |
| C42 | C41 | C46 | 107.4° | 109.5° |
| C42 | C41 | H32 | 110.7° | 109.4° |
| C41 | C42 | H33 | 109.9° | 109.5° |
| C41 | C42 | H34 | 109.8° | 109.4° |
| C42 | C43 | C44 | 110.3° | 109.5° |
| C43 | C42 | H33 | 109.8° | 109.5° |
| C43 | C42 | H34 | 109.8° | 109.5° |
| C42 | C43 | H35 | 109.3° | 109.4° |
| C42 | C43 | H36 | 109.3° | 109.4° |
| C29 | N28 | H28 | 109.5° | 111.0° |
| N28 | C29 | H29 | 110.4° | 109.4° |
| C29 | N28 | H2 | 109.5° | 111.0° |
| C41 | C46 | C45 | 110.5° | 109.5° |
| C46 | C41 | H32 | 110.1° | 109.5° |
| C41 | C46 | H41 | 109.2° | 109.5° |
| C41 | C46 | H42 | 109.2° | 109.5° |
| C43 | C44 | C45 | 110.6° | 109.5° |
| C44 | C43 | H35 | 109.3° | 109.5° |
| C44 | C43 | H36 | 109.3° | 109.5° |
| C43 | C44 | H37 | 109.2° | 109.4° |
| C43 | C44 | H38 | 109.2° | 109.5° |
| C46 | C45 | C44 | 112.3° | 109.4° |
| C46 | C45 | H39 | 108.8° | 109.5° |
| C46 | C45 | H40 | 108.8° | 109.5° |
| C45 | C46 | H41 | 109.2° | 109.5° |
| C45 | C46 | H42 | 109.2° | 109.5° |
| C45 | C44 | H37 | 109.2° | 109.5° |
| C45 | C44 | H38 | 109.2° | 109.5° |
| C44 | C45 | H39 | 108.8° | 109.5° |
| C44 | C45 | H40 | 108.7° | 109.5° |
| H28 | N28 | H2 | 109.4° | 111.0° |
| H30 | C30 | H31 | 109.5° | 109.5° |
| H33 | C42 | H34 | 109.5° | 109.5° |
| H35 | C43 | H36 | 109.4° | 109.5° |
| H37 | C44 | H38 | 109.5° | 109.5° |
| H39 | C45 | H40 | 109.5° | 109.5° |
| H41 | C46 | H42 | 109.5° | 109.4° |
| H46 | C38 | H47 | 109.5° | 109.5° |
| H46 | C38 | H48 | 109.4° | 109.5° |
| H47 | C38 | H48 | 109.5° | 109.5° |
| H49 | C39 | H50 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C37 | C31 | O32 | C29 | 129.1° | 179.9° |
| C31 | C37 | C38 | C39 | 113.3° | 120.0° |
| C31 | C37 | C38 | H45 | 125.0° | 120.0° |
| C31 | C37 | C39 | H45 | 122.1° | 120.0° |
| C31 | C37 | C39 | O40 | 113.6° | 175.0° |
| C37 | C31 | C29 | C30 | 162.8° | 75.0° |
| C37 | C31 | C29 | N28 | 77.1° | 164.9° |
| C37 | C31 | C29 | H29 | 45.0° | 45.0° |
| C31 | C37 | C38 | H46 | 180.0° | 180.0° |
| C31 | C37 | C38 | H47 | 60.0° | 60.0° |
| C31 | C37 | C38 | H48 | 60.0° | 60.0° |
| C31 | C37 | C39 | H49 | 5.9° | 55.0° |
| C31 | C37 | C39 | H50 | 126.9° | 65.0° |
| O32 | C31 | C37 | C38 | 159.0° | 94.9° |
| O32 | C31 | C37 | C39 | 47.0° | 25.1° |
| O32 | C31 | C29 | C30 | 72.4° | 105.0° |
| O32 | C31 | C29 | N28 | 47.7° | 15.0° |
| O32 | C31 | C29 | H29 | 169.8° | 134.9° |
| O32 | C31 | C37 | H45 | 75.6° | 145.1° |
| C29 | C31 | C37 | C38 | 34.8° | 85.0° |
| C29 | C31 | C37 | C39 | 77.1° | 155.0° |
| C31 | C29 | C30 | N28 | 120.4° | 120.0° |
| C31 | C29 | C30 | H29 | 117.5° | 120.0° |
| C31 | C29 | C30 | C41 | 176.5° | 174.8° |
| C31 | C29 | N28 | H29 | 121.4° | 120.0° |
| C31 | C29 | N28 | H28 | 180.0° | 66.0° |
| C31 | C29 | C30 | H30 | 62.8° | 65.2° |
| C31 | C29 | C30 | H31 | 55.8° | 54.8° |
| C29 | C31 | C37 | H45 | 160.3° | 35.0° |
| C31 | C29 | N28 | H2 | 60.0° | 170.0° |
| C38 | C37 | C39 | H45 | 121.6° | 120.0° |
| C38 | C37 | C39 | O40 | 130.1° | 65.0° |
| C37 | C38 | H46 | H47 | 120.0° | 120.0° |
| C37 | C38 | H46 | H48 | 120.0° | 119.9° |
| C37 | C38 | H47 | H48 | 120.0° | 120.0° |
| C38 | C37 | C39 | H49 | 110.4° | 175.0° |
| C38 | C37 | C39 | H50 | 10.6° | 55.0° |
| C37 | C39 | O40 | H49 | 119.5° | 120.0° |
| C37 | C39 | O40 | H50 | 119.5° | 120.0° |
| C39 | C37 | C38 | H46 | 66.7° | 60.0° |
| C39 | C37 | C38 | H47 | 53.3° | 60.0° |
| C39 | C37 | C38 | H48 | 173.3° | 180.0° |
| C37 | C39 | H49 | H50 | 121.5° | 120.0° |
| C37 | C39 | O40 | H51 | 180.0° | 180.0° |
| O40 | C39 | C37 | H45 | 8.5° | 55.0° |
| O40 | C39 | H49 | H50 | 121.4° | 120.0° |
| C29 | C30 | C41 | H30 | 120.7° | 120.0° |
| C29 | C30 | C41 | H31 | 120.7° | 120.0° |
| C29 | C30 | C41 | C42 | 170.3° | 174.1° |
| C30 | C29 | N28 | H29 | 121.7° | 120.0° |
| C29 | C30 | C41 | C46 | 53.3° | 65.9° |
| C30 | C29 | N28 | H28 | 63.1° | 54.0° |
| C29 | C30 | H30 | H31 | 117.8° | 120.0° |
| C29 | C30 | C41 | H32 | 70.9° | 54.2° |
| C30 | C29 | N28 | H2 | 176.9° | 70.0° |
| C30 | C41 | C42 | C46 | 121.6° | 120.0° |
| C30 | C41 | C42 | H32 | 118.2° | 120.0° |
| C30 | C41 | C42 | C43 | 171.2° | 180.0° |
| C41 | C30 | C29 | N28 | 63.1° | 65.2° |
| C30 | C41 | C46 | H32 | 124.1° | 120.0° |
| C30 | C41 | C46 | C45 | 175.6° | 180.0° |
| C41 | C30 | C29 | H29 | 59.0° | 54.8° |
| C41 | C30 | H30 | H31 | 117.8° | 120.0° |
| C30 | C41 | C42 | H33 | 51.4° | 60.0° |
| C30 | C41 | C42 | H34 | 69.1° | 60.0° |
| C30 | C41 | C46 | H41 | 55.4° | 60.0° |
| C30 | C41 | C46 | H42 | 64.3° | 60.0° |
| C41 | C42 | C43 | H33 | 119.8° | 120.0° |
| C41 | C42 | C43 | H34 | 119.7° | 120.0° |
| C42 | C41 | C46 | H32 | 120.6° | 119.9° |
| C41 | C42 | C43 | C44 | 66.3° | 60.0° |
| C42 | C41 | C46 | C45 | 60.3° | 60.0° |
| C42 | C41 | C30 | H30 | 69.0° | 54.2° |
| C42 | C41 | C30 | H31 | 49.6° | 65.9° |
| C41 | C42 | H33 | H34 | 120.7° | 119.9° |
| C41 | C42 | C43 | H35 | 53.8° | 60.0° |
| C41 | C42 | C43 | H36 | 173.6° | 180.0° |
| C42 | C41 | C46 | H41 | 59.8° | 60.0° |
| C42 | C41 | C46 | H42 | 179.5° | 180.0° |
| C43 | C42 | C41 | C46 | 67.3° | 60.0° |
| C42 | C43 | C44 | H35 | 120.1° | 120.0° |
| C42 | C43 | C44 | H36 | 120.1° | 120.0° |
| C42 | C43 | C44 | C45 | 55.9° | 60.0° |
| C43 | C42 | C41 | H32 | 52.9° | 60.0° |
| C43 | C42 | H33 | H34 | 120.7° | 120.0° |
| C42 | C43 | H35 | H36 | 119.6° | 119.9° |
| C42 | C43 | C44 | H37 | 176.0° | 180.0° |
| C42 | C43 | C44 | H38 | 64.3° | 60.0° |
| C29 | N28 | H28 | H2 | 120.0° | 123.9° |
| N28 | C29 | C30 | H30 | 57.6° | 54.8° |
| N28 | C29 | C30 | H31 | 176.2° | 174.8° |
| C41 | C46 | C45 | H41 | 120.1° | 120.1° |
| C41 | C46 | C45 | H42 | 120.1° | 120.0° |
| C41 | C46 | C45 | C44 | 51.5° | 60.1° |
| C46 | C41 | C30 | H30 | 174.0° | 174.2° |
| C46 | C41 | C30 | H31 | 67.4° | 54.1° |
| C46 | C41 | C42 | H33 | 173.0° | 180.0° |
| C46 | C41 | C42 | H34 | 52.5° | 60.0° |
| C41 | C46 | C45 | H39 | 172.0° | 60.0° |
| C41 | C46 | C45 | H40 | 68.9° | 180.0° |
| C41 | C46 | H41 | H42 | 119.5° | 120.0° |
| C43 | C44 | C45 | C46 | 49.0° | 60.1° |
| C43 | C44 | C45 | H37 | 120.2° | 119.9° |
| C43 | C44 | C45 | H38 | 120.2° | 120.0° |
| C44 | C43 | C42 | H33 | 174.0° | 180.0° |
| C44 | C43 | C42 | H34 | 53.5° | 60.0° |
| C44 | C43 | H35 | H36 | 119.6° | 120.1° |
| C43 | C44 | H37 | H38 | 119.5° | 120.0° |
| C43 | C44 | C45 | H39 | 169.4° | 60.0° |
| C43 | C44 | C45 | H40 | 71.5° | 180.0° |
| C46 | C45 | C44 | H39 | 120.5° | 120.0° |
| C46 | C45 | C44 | H40 | 120.4° | 120.0° |
| C45 | C46 | C41 | H32 | 60.3° | 59.9° |
| C46 | C45 | C44 | H37 | 169.1° | 180.0° |
| C46 | C45 | C44 | H38 | 71.2° | 60.0° |
| C46 | C45 | H39 | H40 | 118.7° | 120.0° |
| C45 | C46 | H41 | H42 | 119.6° | 120.0° |
| C45 | C44 | C43 | H35 | 64.3° | 59.9° |
| C45 | C44 | C43 | H36 | 176.0° | 180.0° |
| C45 | C44 | H37 | H38 | 119.5° | 120.0° |
| C44 | C45 | H39 | H40 | 118.7° | 120.0° |
| C44 | C45 | C46 | H41 | 68.6° | 60.0° |
| C44 | C45 | C46 | H42 | 171.7° | 180.0° |
| H28 | N28 | C29 | H29 | 58.6° | 174.0° |
| H29 | C29 | C30 | H30 | 179.7° | 174.7° |
| H29 | C29 | C30 | H31 | 61.7° | 65.2° |
| H29 | C29 | N28 | H2 | 61.4° | 50.1° |
| H30 | C30 | C41 | H32 | 49.8° | 65.8° |
| H31 | C30 | C41 | H32 | 168.4° | 174.2° |
| H32 | C41 | C42 | H33 | 66.8° | 60.0° |
| H32 | C41 | C42 | H34 | 172.7° | 180.0° |
| H32 | C41 | C46 | H41 | 179.6° | 180.0° |
| H32 | C41 | C46 | H42 | 59.9° | 60.0° |
| H33 | C42 | C43 | H35 | 65.9° | 60.0° |
| H33 | C42 | C43 | H36 | 53.8° | 60.0° |
| H34 | C42 | C43 | H35 | 173.6° | 180.0° |
| H34 | C42 | C43 | H36 | 66.7° | 60.0° |
| H35 | C43 | C44 | H37 | 55.9° | 60.0° |
| H35 | C43 | C44 | H38 | 175.5° | 180.0° |
| H36 | C43 | C44 | H37 | 63.8° | 60.1° |
| H36 | C43 | C44 | H38 | 55.8° | 59.9° |
| H37 | C44 | C45 | H39 | 70.4° | 60.0° |
| H37 | C44 | C45 | H40 | 48.7° | 60.0° |
| H38 | C44 | C45 | H39 | 49.2° | 180.0° |
| H38 | C44 | C45 | H40 | 168.3° | 60.0° |
| H39 | C45 | C46 | H41 | 51.8° | 179.9° |
| H39 | C45 | C46 | H42 | 67.9° | 60.0° |
| H40 | C45 | C46 | H41 | 170.9° | 59.9° |
| H40 | C45 | C46 | H42 | 51.2° | 60.0° |
| H45 | C37 | C38 | H46 | 55.0° | 60.0° |
| H45 | C37 | C38 | H47 | 175.0° | NaN° |
| H45 | C37 | C38 | H48 | 65.0° | 60.0° |
| H45 | C37 | C39 | H49 | 128.0° | 65.0° |
| H45 | C37 | C39 | H50 | 111.0° | 175.0° |
| H46 | C38 | H47 | H48 | 120.0° | 120.0° |
| H49 | C39 | O40 | H51 | 60.5° | 60.0° |
| H50 | C39 | O40 | H51 | 60.5° | 60.0° |
