2BB
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C1 | C2 | sing | 1.53Å | 1.52Å | |
| N1 | O3 | sing | 1.42Å | 1.39Å | |
| N1 | C7 | sing | 1.35Å | 1.33Å | |
| O1 | C6 | sing | 1.43Å | 1.44Å | |
| C2 | C3 | sing | 1.53Å | 1.52Å | |
| C2 | C4 | sing | 1.53Å | 1.54Å | |
| N2 | C8 | sing | 1.35Å | 1.33Å | |
| N2 | C9 | sing | 1.47Å | 1.46Å | |
| O2 | C7 | doub | 1.21Å | 1.22Å | |
| N3 | C10 | sing | 1.35Å | 1.33Å | |
| N3 | C11 | sing | 1.47Å | 1.46Å | |
| N3 | C12 | sing | 1.47Å | 1.46Å | |
| C4 | C5 | sing | 1.53Å | 1.53Å | |
| O4 | C8 | doub | 1.21Å | 1.22Å | |
| C5 | C6 | sing | 1.53Å | 1.53Å | |
| C5 | C8 | sing | 1.51Å | 1.50Å | |
| O5 | C10 | doub | 1.21Å | 1.22Å | |
| C6 | C7 | sing | 1.51Å | 1.51Å | |
| C9 | C10 | sing | 1.51Å | 1.52Å | |
| C9 | C13 | sing | 1.53Å | 1.53Å | |
| C13 | C14 | sing | 1.53Å | 1.53Å | |
| C13 | C15 | sing | 1.53Å | 1.54Å | |
| C13 | C16 | sing | 1.53Å | 1.53Å | |
| C1 | H1 | sing | 1.09Å | 1.10Å | |
| C1 | H1A | sing | 1.09Å | 1.10Å | |
| C1 | H1B | sing | 1.09Å | 1.10Å | |
| N1 | HN1 | sing | 0.97Å | 1.00Å | |
| O1 | HO1 | sing | 0.97Å | 0.95Å | |
| C2 | H2 | sing | 1.09Å | 1.10Å | |
| N2 | HN2 | sing | 0.97Å | 1.00Å | |
| C3 | H3 | sing | 1.09Å | 1.10Å | |
| C3 | H3A | sing | 1.09Å | 1.10Å | |
| C3 | H3B | sing | 1.09Å | 1.10Å | |
| O3 | HO3 | sing | 0.97Å | 0.95Å | |
| C4 | H4 | sing | 1.09Å | 1.10Å | |
| C4 | H4A | sing | 1.09Å | 1.10Å | |
| C5 | H5 | sing | 1.09Å | 1.10Å | |
| C6 | H6 | sing | 1.09Å | 1.10Å | |
| C9 | H9 | sing | 1.09Å | 1.10Å | |
| C11 | H11 | sing | 1.09Å | 1.10Å | |
| C11 | H11A | sing | 1.09Å | 1.10Å | |
| C11 | H11B | sing | 1.09Å | 1.10Å | |
| C12 | H12 | sing | 1.09Å | 1.10Å | |
| C12 | H12A | sing | 1.09Å | 1.10Å | |
| C12 | H12B | sing | 1.09Å | 1.10Å | |
| C14 | H14 | sing | 1.09Å | 1.10Å | |
| C14 | H14A | sing | 1.09Å | 1.10Å | |
| C14 | H14B | sing | 1.09Å | 1.10Å | |
| C15 | H15 | sing | 1.09Å | 1.10Å | |
| C15 | H15A | sing | 1.09Å | 1.10Å | |
| C15 | H15B | sing | 1.09Å | 1.10Å | |
| C16 | H16 | sing | 1.09Å | 1.10Å | |
| C16 | H16A | sing | 1.09Å | 1.10Å | |
| C16 | H16B | sing | 1.09Å | 1.10Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C1 | C2 | C3 | 109.9° | 109.5° |
| C1 | C2 | C4 | 109.6° | 109.4° |
| C2 | C1 | H1 | 109.5° | 109.4° |
| C2 | C1 | H1A | 109.4° | 109.4° |
| C2 | C1 | H1B | 109.4° | 109.5° |
| C1 | C2 | H2 | 110.4° | 109.5° |
| O3 | N1 | C7 | 117.6° | 120.0° |
| O3 | N1 | HN1 | 121.2° | 120.0° |
| N1 | O3 | HO3 | 109.5° | 114.0° |
| N1 | C7 | O2 | 120.3° | 120.1° |
| N1 | C7 | C6 | 117.3° | 120.0° |
| C7 | N1 | HN1 | 121.2° | 120.0° |
| O1 | C6 | C5 | 109.1° | 109.5° |
| O1 | C6 | C7 | 111.0° | 109.5° |
| C6 | O1 | HO1 | 109.5° | 114.0° |
| O1 | C6 | H6 | 109.0° | 109.5° |
| C3 | C2 | C4 | 113.0° | 109.5° |
| C3 | C2 | H2 | 106.7° | 109.4° |
| C2 | C3 | H3 | 109.5° | 109.5° |
| C2 | C3 | H3A | 109.5° | 109.5° |
| C2 | C3 | H3B | 109.5° | 109.5° |
| C2 | C4 | C5 | 114.4° | 109.4° |
| C4 | C2 | H2 | 107.1° | 109.5° |
| C2 | C4 | H4 | 107.9° | 109.5° |
| C2 | C4 | H4A | 107.9° | 109.5° |
| C8 | N2 | C9 | 121.5° | 120.0° |
| N2 | C8 | O4 | 123.7° | 120.0° |
| N2 | C8 | C5 | 116.7° | 120.0° |
| C8 | N2 | HN2 | 119.3° | 120.0° |
| N2 | C9 | C10 | 110.7° | 109.4° |
| N2 | C9 | C13 | 111.8° | 109.5° |
| C9 | N2 | HN2 | 119.2° | 120.0° |
| N2 | C9 | H9 | 109.2° | 109.5° |
| O2 | C7 | C6 | 122.3° | 120.0° |
| C10 | N3 | C11 | 121.2° | 120.0° |
| C10 | N3 | C12 | 124.9° | 120.0° |
| N3 | C10 | O5 | 119.8° | 120.0° |
| N3 | C10 | C9 | 119.8° | 120.0° |
| C11 | N3 | C12 | 114.0° | 120.0° |
| N3 | C11 | H11 | 109.5° | 109.4° |
| N3 | C11 | H11A | 109.5° | 109.5° |
| N3 | C11 | H11B | 109.5° | 109.4° |
| N3 | C12 | H12 | 109.5° | 109.5° |
| N3 | C12 | H12A | 109.5° | 109.5° |
| N3 | C12 | H12B | 109.5° | 109.5° |
| C4 | C5 | C6 | 112.2° | 109.5° |
| C4 | C5 | C8 | 110.0° | 109.5° |
| C5 | C4 | H4 | 107.8° | 109.5° |
| C5 | C4 | H4A | 107.9° | 109.5° |
| C4 | C5 | H5 | 106.8° | 109.4° |
| O4 | C8 | C5 | 119.7° | 120.0° |
| C6 | C5 | C8 | 108.1° | 109.5° |
| C5 | C6 | C7 | 110.2° | 109.5° |
| C6 | C5 | H5 | 108.7° | 109.5° |
| C5 | C6 | H6 | 109.8° | 109.4° |
| C8 | C5 | H5 | 111.0° | 109.4° |
| O5 | C10 | C9 | 120.3° | 120.0° |
| C7 | C6 | H6 | 107.8° | 109.5° |
| C10 | C9 | C13 | 115.2° | 109.4° |
| C10 | C9 | H9 | 105.3° | 109.5° |
| C9 | C13 | C14 | 111.7° | 109.5° |
| C9 | C13 | C15 | 110.7° | 109.5° |
| C9 | C13 | C16 | 111.3° | 109.4° |
| C13 | C9 | H9 | 104.0° | 109.5° |
| C14 | C13 | C15 | 107.3° | 109.5° |
| C14 | C13 | C16 | 105.4° | 109.4° |
| C13 | C14 | H14 | 109.5° | 109.4° |
| C13 | C14 | H14A | 109.4° | 109.5° |
| C13 | C14 | H14B | 109.5° | 109.5° |
| C15 | C13 | C16 | 110.2° | 109.5° |
| C13 | C15 | H15 | 109.5° | 109.4° |
| C13 | C15 | H15A | 109.5° | 109.4° |
| C13 | C15 | H15B | 109.5° | 109.5° |
| C13 | C16 | H16 | 109.5° | 109.5° |
| C13 | C16 | H16A | 109.4° | 109.5° |
| C13 | C16 | H16B | 109.4° | 109.4° |
| H1 | C1 | H1A | 109.5° | 109.5° |
| H1 | C1 | H1B | 109.5° | 109.5° |
| H1A | C1 | H1B | 109.5° | 109.5° |
| H3 | C3 | H3A | 109.4° | 109.5° |
| H3 | C3 | H3B | 109.4° | 109.5° |
| H3A | C3 | H3B | 109.5° | 109.4° |
| H4 | C4 | H4A | 111.0° | 109.5° |
| H11 | C11 | H11A | 109.5° | 109.5° |
| H11 | C11 | H11B | 109.4° | 109.5° |
| H11A | C11 | H11B | 109.5° | 109.5° |
| H12 | C12 | H12A | 109.4° | 109.5° |
| H12 | C12 | H12B | 109.5° | 109.4° |
| H12A | C12 | H12B | 109.5° | 109.5° |
| H14 | C14 | H14A | 109.5° | 109.5° |
| H14 | C14 | H14B | 109.5° | 109.4° |
| H14A | C14 | H14B | 109.5° | 109.5° |
| H15 | C15 | H15A | 109.5° | 109.5° |
| H15 | C15 | H15B | 109.5° | 109.5° |
| H15A | C15 | H15B | 109.4° | 109.5° |
| H16 | C16 | H16A | 109.5° | 109.5° |
| H16 | C16 | H16B | 109.5° | 109.5° |
| H16A | C16 | H16B | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C1 | C2 | C3 | C4 | 122.8° | 120.0° |
| C1 | C2 | C3 | H2 | 119.7° | 120.0° |
| C1 | C2 | C4 | H2 | 119.8° | 120.0° |
| C1 | C2 | C4 | C5 | 171.9° | 172.9° |
| C2 | C1 | H1 | H1A | 120.0° | 119.9° |
| C2 | C1 | H1 | H1B | 120.0° | 120.0° |
| C2 | C1 | H1A | H1B | 119.9° | 120.0° |
| C1 | C2 | C3 | H3 | 180.0° | 174.3° |
| C1 | C2 | C3 | H3A | 60.0° | 54.2° |
| C1 | C2 | C3 | H3B | 60.0° | 65.7° |
| C1 | C2 | C4 | H4 | 51.9° | 67.1° |
| C1 | C2 | C4 | H4A | 68.1° | 52.9° |
| O3 | N1 | C7 | HN1 | 180.0° | 179.9° |
| O3 | N1 | C7 | O2 | 3.7° | 3.3° |
| O3 | N1 | C7 | C6 | 174.4° | 176.8° |
| N1 | C7 | C6 | O1 | 129.7° | 166.1° |
| N1 | C7 | O2 | C6 | 178.0° | 180.0° |
| N1 | C7 | C6 | C5 | 109.4° | 73.8° |
| C7 | N1 | O3 | HO3 | 1.8° | 180.0° |
| N1 | C7 | C6 | H6 | 10.4° | 46.1° |
| O1 | C6 | C7 | O2 | 52.3° | 13.8° |
| O1 | C6 | C5 | C4 | 168.1° | 177.4° |
| O1 | C6 | C5 | C7 | 122.1° | 120.0° |
| O1 | C6 | C5 | H6 | 119.3° | 120.0° |
| O1 | C6 | C5 | C8 | 46.5° | 57.4° |
| O1 | C6 | C7 | H6 | 119.3° | 120.1° |
| O1 | C6 | C5 | H5 | 74.1° | 62.6° |
| C3 | C2 | C4 | H2 | 117.3° | 120.0° |
| C3 | C2 | C4 | C5 | 65.2° | 67.1° |
| C3 | C2 | C1 | H1 | 180.0° | 60.0° |
| C3 | C2 | C1 | H1A | 60.0° | 180.0° |
| C3 | C2 | C1 | H1B | 60.0° | 60.0° |
| C2 | C3 | H3 | H3A | 120.0° | 120.0° |
| C2 | C3 | H3 | H3B | 120.0° | 120.0° |
| C2 | C3 | H3A | H3B | 120.0° | 120.0° |
| C3 | C2 | C4 | H4 | 174.9° | 52.9° |
| C3 | C2 | C4 | H4A | 54.9° | 172.9° |
| C2 | C4 | C5 | H4 | 120.0° | 120.0° |
| C2 | C4 | C5 | H4A | 120.0° | 120.0° |
| C2 | C4 | C5 | C6 | 168.3° | 81.6° |
| C2 | C4 | C5 | C8 | 47.8° | 38.4° |
| C4 | C2 | C1 | H1 | 55.3° | 180.0° |
| C4 | C2 | C1 | H1A | 175.3° | 60.0° |
| C4 | C2 | C1 | H1B | 64.8° | 60.0° |
| C4 | C2 | C3 | H3 | 57.3° | 65.8° |
| C4 | C2 | C3 | H3A | 62.7° | 174.2° |
| C4 | C2 | C3 | H3B | 177.2° | 54.3° |
| C2 | C4 | H4 | H4A | 118.0° | 120.0° |
| C2 | C4 | C5 | H5 | 72.7° | 158.4° |
| C8 | N2 | C9 | HN2 | 180.0° | 180.0° |
| N2 | C8 | C5 | C4 | 119.9° | 60.4° |
| N2 | C8 | O4 | C5 | 178.7° | 180.0° |
| N2 | C8 | C5 | C6 | 117.2° | 179.5° |
| C8 | N2 | C9 | C10 | 99.9° | 143.4° |
| C8 | N2 | C9 | C13 | 130.2° | 96.6° |
| N2 | C8 | C5 | H5 | 1.9° | 59.6° |
| C8 | N2 | C9 | H9 | 15.6° | 23.4° |
| N2 | C9 | C10 | N3 | 125.1° | 142.4° |
| C9 | N2 | C8 | O4 | 22.4° | 5.1° |
| C9 | N2 | C8 | C5 | 158.9° | 174.8° |
| N2 | C9 | C10 | O5 | 52.7° | 37.6° |
| N2 | C9 | C10 | C13 | 128.1° | 120.0° |
| N2 | C9 | C10 | H9 | 117.9° | 120.0° |
| N2 | C9 | C13 | H9 | 117.7° | 120.0° |
| N2 | C9 | C13 | C14 | 64.1° | 54.4° |
| N2 | C9 | C13 | C15 | 176.4° | 174.4° |
| N2 | C9 | C13 | C16 | 53.5° | 65.6° |
| O2 | C7 | C6 | C5 | 68.6° | 106.2° |
| O2 | C7 | N1 | HN1 | 176.3° | 176.8° |
| O2 | C7 | C6 | H6 | 171.6° | 133.9° |
| C10 | N3 | C11 | C12 | 179.8° | 180.0° |
| N3 | C10 | O5 | C9 | 177.8° | 180.0° |
| N3 | C10 | C9 | C13 | 106.8° | 97.6° |
| N3 | C10 | C9 | H9 | 7.2° | 22.4° |
| C10 | N3 | C11 | H11 | 180.0° | 90.0° |
| C10 | N3 | C11 | H11A | 60.0° | 150.0° |
| C10 | N3 | C11 | H11B | 60.0° | 30.0° |
| C10 | N3 | C12 | H12 | 180.0° | 86.4° |
| C10 | N3 | C12 | H12A | 60.0° | 153.5° |
| C10 | N3 | C12 | H12B | 60.0° | 33.6° |
| C11 | N3 | C10 | O5 | 0.3° | 5.3° |
| C11 | N3 | C10 | C9 | 177.5° | 174.7° |
| N3 | C11 | H11 | H11A | 120.0° | 120.0° |
| N3 | C11 | H11 | H11B | 120.0° | 120.0° |
| N3 | C11 | H11A | H11B | 120.0° | 119.9° |
| C11 | N3 | C12 | H12 | 0.2° | 93.6° |
| C11 | N3 | C12 | H12A | 119.7° | 26.5° |
| C11 | N3 | C12 | H12B | 120.2° | 146.5° |
| C12 | N3 | C10 | O5 | 180.0° | 174.7° |
| C12 | N3 | C10 | C9 | 2.2° | 5.3° |
| C12 | N3 | C11 | H11 | 0.2° | 90.0° |
| C12 | N3 | C11 | H11A | 120.2° | 30.0° |
| C12 | N3 | C11 | H11B | 119.8° | 149.9° |
| N3 | C12 | H12 | H12A | 120.0° | 120.1° |
| N3 | C12 | H12 | H12B | 120.0° | 120.0° |
| N3 | C12 | H12A | H12B | 120.0° | 120.0° |
| C4 | C5 | C8 | O4 | 61.3° | 119.6° |
| C4 | C5 | C6 | C8 | 121.5° | 120.1° |
| C4 | C5 | C6 | H5 | 117.9° | 120.0° |
| C4 | C5 | C8 | H5 | 117.9° | 120.0° |
| C4 | C5 | C6 | C7 | 69.9° | 62.5° |
| C5 | C4 | C2 | H2 | 52.1° | 52.9° |
| C5 | C4 | H4 | H4A | 118.0° | 120.0° |
| C4 | C5 | C6 | H6 | 48.7° | 57.4° |
| O4 | C8 | C5 | C6 | 61.6° | 0.5° |
| O4 | C8 | N2 | HN2 | 157.7° | 174.9° |
| O4 | C8 | C5 | H5 | 179.3° | 120.5° |
| C6 | C5 | C8 | H5 | 119.2° | 120.0° |
| C5 | C6 | C7 | H6 | 119.8° | 119.9° |
| C5 | C6 | O1 | HO1 | 101.6° | 60.1° |
| C6 | C5 | C4 | H4 | 48.3° | 38.3° |
| C6 | C5 | C4 | H4A | 71.7° | 158.4° |
| C8 | C5 | C6 | C7 | 168.6° | 177.4° |
| C5 | C8 | N2 | HN2 | 21.1° | 5.2° |
| C8 | C5 | C4 | H4 | 72.2° | 158.4° |
| C8 | C5 | C4 | H4A | 167.8° | 81.6° |
| C8 | C5 | C6 | H6 | 72.8° | 62.6° |
| O5 | C10 | C9 | C13 | 75.4° | 82.4° |
| O5 | C10 | C9 | H9 | 170.6° | 157.6° |
| C6 | C7 | N1 | HN1 | 5.6° | 3.2° |
| C7 | C6 | O1 | HO1 | 19.9° | 59.9° |
| C7 | C6 | C5 | H5 | 48.0° | 57.4° |
| C10 | C9 | C13 | H9 | 114.7° | 120.0° |
| C10 | C9 | C13 | C14 | 168.3° | 65.6° |
| C10 | C9 | C13 | C15 | 48.8° | 54.5° |
| C10 | C9 | C13 | C16 | 74.1° | 174.5° |
| C10 | C9 | N2 | HN2 | 80.1° | 36.6° |
| C9 | C13 | C14 | C15 | 121.5° | 120.0° |
| C9 | C13 | C14 | C16 | 121.1° | 120.0° |
| C9 | C13 | C15 | C16 | 123.6° | 120.0° |
| C13 | C9 | N2 | HN2 | 49.9° | 83.3° |
| C9 | C13 | C14 | H14 | 180.0° | 60.0° |
| C9 | C13 | C14 | H14A | 60.0° | 180.0° |
| C9 | C13 | C14 | H14B | 60.0° | 59.9° |
| C9 | C13 | C15 | H15 | 180.0° | 55.0° |
| C9 | C13 | C15 | H15A | 60.0° | 175.0° |
| C9 | C13 | C15 | H15B | 60.0° | 65.0° |
| C9 | C13 | C16 | H16 | 180.0° | 59.9° |
| C9 | C13 | C16 | H16A | 60.0° | 180.0° |
| C9 | C13 | C16 | H16B | 60.0° | 60.0° |
| C14 | C13 | C15 | C16 | 114.3° | 120.0° |
| C14 | C13 | C9 | H9 | 53.6° | 174.4° |
| C13 | C14 | H14 | H14A | 120.0° | 120.0° |
| C13 | C14 | H14 | H14B | 120.0° | 120.0° |
| C13 | C14 | H14A | H14B | 120.0° | 120.1° |
| C14 | C13 | C15 | H15 | 57.9° | 175.1° |
| C14 | C13 | C15 | H15A | 177.9° | 65.0° |
| C14 | C13 | C15 | H15B | 62.2° | 55.1° |
| C14 | C13 | C16 | H16 | 58.6° | 60.0° |
| C14 | C13 | C16 | H16A | 61.4° | 60.0° |
| C14 | C13 | C16 | H16B | 178.6° | 180.0° |
| C15 | C13 | C9 | H9 | 65.9° | 65.6° |
| C15 | C13 | C14 | H14 | 58.5° | 60.0° |
| C15 | C13 | C14 | H14A | 61.5° | 60.0° |
| C15 | C13 | C14 | H14B | 178.6° | 180.0° |
| C13 | C15 | H15 | H15A | 120.0° | 119.9° |
| C13 | C15 | H15 | H15B | 120.0° | 120.0° |
| C13 | C15 | H15A | H15B | 120.0° | 120.0° |
| C15 | C13 | C16 | H16 | 56.8° | 180.0° |
| C15 | C13 | C16 | H16A | 176.8° | 60.0° |
| C15 | C13 | C16 | H16B | 63.2° | 60.0° |
| C16 | C13 | C9 | H9 | 171.2° | 54.5° |
| C16 | C13 | C14 | H14 | 58.9° | 180.0° |
| C16 | C13 | C14 | H14A | 178.9° | 60.0° |
| C16 | C13 | C14 | H14B | 61.1° | 60.0° |
| C16 | C13 | C15 | H15 | 56.4° | 65.0° |
| C16 | C13 | C15 | H15A | 63.6° | 55.0° |
| C16 | C13 | C15 | H15B | 176.5° | 175.0° |
| C13 | C16 | H16 | H16A | 120.0° | 120.0° |
| C13 | C16 | H16 | H16B | 120.0° | 119.9° |
| C13 | C16 | H16A | H16B | 120.0° | 120.0° |
| H1 | C1 | H1A | H1B | 120.0° | 120.1° |
| H1 | C1 | C2 | H2 | 62.5° | 60.0° |
| H1A | C1 | C2 | H2 | 57.5° | 60.0° |
| H1B | C1 | C2 | H2 | 177.5° | 180.0° |
| HN1 | N1 | O3 | HO3 | 178.2° | 0.1° |
| HO1 | O1 | C6 | H6 | 138.5° | 180.0° |
| H2 | C2 | C3 | H3 | 60.3° | 54.2° |
| H2 | C2 | C3 | H3A | 179.8° | 65.8° |
| H2 | C2 | C3 | H3B | 59.7° | 174.2° |
| H2 | C2 | C4 | H4 | 67.9° | 172.8° |
| H2 | C2 | C4 | H4A | 172.2° | 67.1° |
| HN2 | N2 | C9 | H9 | 164.5° | 156.7° |
| H3 | C3 | H3A | H3B | 120.0° | 120.0° |
| H4 | C4 | C5 | H5 | 167.3° | 81.6° |
| H4A | C4 | C5 | H5 | 47.3° | 38.4° |
| H5 | C5 | C6 | H6 | 166.6° | 177.4° |
| H11 | C11 | H11A | H11B | 120.0° | 120.1° |
| H12 | C12 | H12A | H12B | 120.0° | 120.0° |
| H14 | C14 | H14A | H14B | 120.0° | 120.0° |
| H15 | C15 | H15A | H15B | 120.0° | 120.0° |
| H16 | C16 | H16A | H16B | 120.0° | 120.0° |
