01L
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C1 | O2 | sing | 1.43Å | 1.45Å | |
| C1 | H11A | sing | 1.09Å | 1.10Å | |
| C1 | H12A | sing | 1.09Å | 1.10Å | |
| C1 | H13 | sing | 1.09Å | 1.10Å | |
| O2 | C2 | sing | 1.43Å | 1.41Å | |
| C2 | C3 | sing | 1.53Å | 1.52Å | |
| C2 | H21 | sing | 1.09Å | 1.10Å | |
| C2 | H22A | sing | 1.09Å | 1.10Å | |
| C3 | C4 | sing | 1.53Å | 1.55Å | |
| C3 | H31 | sing | 1.09Å | 1.10Å | |
| C3 | H32A | sing | 1.09Å | 1.10Å | |
| C4 | C5 | sing | 1.53Å | 1.54Å | |
| C4 | H41 | sing | 1.09Å | 1.10Å | |
| C4 | H42 | sing | 1.09Å | 1.10Å | |
| C5 | B | sing | 1.57Å | 1.55Å | |
| C5 | N6 | sing | 1.47Å | 1.50Å | |
| C5 | H5 | sing | 1.09Å | 1.10Å | |
| B | O1A | sing | 1.42Å | 1.34Å | |
| B | O1B | sing | 1.42Å | 1.42Å | |
| O1A | HOA | sing | 0.97Å | 0.95Å | |
| O1B | HOB | sing | 0.97Å | 0.95Å | |
| N6 | HN6 | sing | 1.01Å | 1.00Å | |
| N6 | H2 | sing | 1.01Å | 1.00Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| O2 | C1 | H11A | 109.5° | 109.5° |
| O2 | C1 | H12A | 109.5° | 109.5° |
| O2 | C1 | H13 | 109.4° | 109.5° |
| C1 | O2 | C2 | 108.4° | 114.0° |
| H11A | C1 | H12A | 109.4° | 109.4° |
| H11A | C1 | H13 | 109.5° | 109.5° |
| H12A | C1 | H13 | 109.5° | 109.5° |
| O2 | C2 | C3 | 109.1° | 109.5° |
| O2 | C2 | H21 | 109.6° | 109.5° |
| O2 | C2 | H22A | 109.6° | 109.4° |
| C3 | C2 | H21 | 109.6° | 109.5° |
| C3 | C2 | H22A | 109.6° | 109.5° |
| C2 | C3 | C4 | 110.1° | 109.5° |
| C2 | C3 | H31 | 109.2° | 109.5° |
| C2 | C3 | H32A | 109.2° | 109.4° |
| H21 | C2 | H22A | 109.3° | 109.4° |
| C4 | C3 | H31 | 109.2° | 109.5° |
| C4 | C3 | H32A | 109.3° | 109.4° |
| C3 | C4 | C5 | 112.4° | 109.5° |
| C3 | C4 | H41 | 108.6° | 109.5° |
| C3 | C4 | H42 | 108.5° | 109.5° |
| H31 | C3 | H32A | 109.7° | 109.5° |
| C5 | C4 | H41 | 108.5° | 109.5° |
| C5 | C4 | H42 | 108.5° | 109.5° |
| C4 | C5 | B | 116.9° | 109.5° |
| C4 | C5 | N6 | 106.8° | 109.5° |
| C4 | C5 | H5 | 106.0° | 109.5° |
| H41 | C4 | H42 | 110.4° | 109.4° |
| B | C5 | N6 | 108.5° | 109.5° |
| B | C5 | H5 | 104.2° | 109.4° |
| C5 | B | O1A | 125.0° | 120.0° |
| C5 | B | O1B | 121.2° | 120.0° |
| N6 | C5 | H5 | 114.7° | 109.5° |
| C5 | N6 | HN6 | 109.5° | 111.1° |
| C5 | N6 | H2 | 109.5° | 111.0° |
| O1A | B | O1B | 110.0° | 120.0° |
| B | O1A | HOA | 109.5° | 114.0° |
| B | O1B | HOB | 109.5° | 114.0° |
| HN6 | N6 | H2 | 109.4° | 111.0° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| O2 | C1 | H11A | H12A | 120.0° | 120.0° |
| O2 | C1 | H11A | H13 | 120.0° | 120.0° |
| O2 | C1 | H12A | H13 | 120.0° | 120.0° |
| C1 | O2 | C2 | C3 | 174.8° | 180.0° |
| C1 | O2 | C2 | H21 | 65.2° | 60.0° |
| C1 | O2 | C2 | H22A | 54.8° | 60.0° |
| H11A | C1 | H12A | H13 | 120.0° | 120.0° |
| H11A | C1 | O2 | C2 | 180.0° | 60.0° |
| H12A | C1 | O2 | C2 | 60.0° | 180.0° |
| H13 | C1 | O2 | C2 | 60.0° | 60.0° |
| O2 | C2 | C3 | H21 | 120.0° | 120.0° |
| O2 | C2 | C3 | H22A | 120.0° | 120.0° |
| O2 | C2 | H21 | H22A | 120.2° | 119.9° |
| O2 | C2 | C3 | C4 | 179.2° | 180.0° |
| O2 | C2 | C3 | H31 | 59.2° | 60.0° |
| O2 | C2 | C3 | H32A | 60.8° | 60.1° |
| C3 | C2 | H21 | H22A | 120.1° | 120.0° |
| C2 | C3 | C4 | H31 | 120.0° | 120.0° |
| C2 | C3 | C4 | H32A | 120.0° | 119.9° |
| C2 | C3 | H31 | H32A | 119.7° | 120.0° |
| C2 | C3 | C4 | C5 | 168.5° | 175.0° |
| C2 | C3 | C4 | H41 | 71.5° | 54.9° |
| C2 | C3 | C4 | H42 | 48.5° | 65.0° |
| H21 | C2 | C3 | C4 | 60.8° | 59.9° |
| H21 | C2 | C3 | H31 | 179.2° | 180.0° |
| H21 | C2 | C3 | H32A | 59.2° | 60.0° |
| H22A | C2 | C3 | C4 | 59.2° | 60.1° |
| H22A | C2 | C3 | H31 | 60.8° | 60.0° |
| H22A | C2 | C3 | H32A | 179.2° | 180.0° |
| C4 | C3 | H31 | H32A | 119.7° | 120.0° |
| C3 | C4 | C5 | H41 | 120.0° | 120.1° |
| C3 | C4 | C5 | H42 | 120.0° | 120.0° |
| C3 | C4 | H41 | H42 | 118.8° | 120.0° |
| C3 | C4 | C5 | B | 156.3° | 174.8° |
| C3 | C4 | C5 | N6 | 82.0° | 65.1° |
| C3 | C4 | C5 | H5 | 40.8° | 54.9° |
| H31 | C3 | C4 | C5 | 48.5° | 65.0° |
| H31 | C3 | C4 | H41 | 168.5° | 174.9° |
| H31 | C3 | C4 | H42 | 71.5° | 55.0° |
| H32A | C3 | C4 | C5 | 71.5° | 55.1° |
| H32A | C3 | C4 | H41 | 48.5° | 65.0° |
| H32A | C3 | C4 | H42 | 168.5° | 175.0° |
| C5 | C4 | H41 | H42 | 118.8° | 120.0° |
| C4 | C5 | B | N6 | 120.8° | 120.1° |
| C4 | C5 | B | H5 | 116.5° | 120.0° |
| C4 | C5 | N6 | H5 | 117.1° | 120.0° |
| C4 | C5 | B | O1A | 155.0° | 144.9° |
| C4 | C5 | B | O1B | 49.4° | 35.1° |
| C4 | C5 | N6 | HN6 | 180.0° | 176.0° |
| C4 | C5 | N6 | H2 | 60.0° | 60.0° |
| H41 | C4 | C5 | B | 36.2° | 54.8° |
| H41 | C4 | C5 | N6 | 157.9° | 174.8° |
| H41 | C4 | C5 | H5 | 79.3° | 65.2° |
| H42 | C4 | C5 | B | 83.7° | 65.2° |
| H42 | C4 | C5 | N6 | 38.0° | 54.8° |
| H42 | C4 | C5 | H5 | 160.8° | 174.9° |
| B | C5 | N6 | H5 | 116.0° | 119.9° |
| C5 | B | O1A | O1B | 157.9° | 180.0° |
| C5 | B | O1A | HOA | 180.0° | 180.0° |
| C5 | B | O1B | HOB | 180.0° | 180.0° |
| B | C5 | N6 | HN6 | 53.2° | 64.0° |
| B | C5 | N6 | H2 | 66.8° | 60.1° |
| N6 | C5 | B | O1A | 34.1° | 24.9° |
| N6 | C5 | B | O1B | 170.2° | 155.1° |
| C5 | N6 | HN6 | H2 | 120.0° | 124.0° |
| H5 | C5 | B | O1A | 88.5° | 95.1° |
| H5 | C5 | B | O1B | 67.1° | 84.9° |
| H5 | C5 | N6 | HN6 | 62.8° | 56.0° |
| H5 | C5 | N6 | H2 | 177.2° | 180.0° |
| O1A | B | O1B | HOB | 21.1° | 0.0° |
| O1B | B | O1A | HOA | 22.1° | 0.0° |
