A1B70
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C11 | C8 | sing | 1.53Å | 1.51Å | |
| O3 | C7 | doub | 1.21Å | 1.21Å | |
| C8 | C10 | sing | 1.53Å | 1.51Å | |
| C8 | O2 | sing | 1.45Å | 1.49Å | |
| C8 | C9 | sing | 1.53Å | 1.51Å | |
| C7 | O2 | sing | 1.35Å | 1.35Å | |
| C7 | N1 | sing | 1.35Å | 1.34Å | |
| N1 | C6 | sing | 1.46Å | 1.47Å | |
| C6 | C5 | sing | 1.53Å | 1.52Å | |
| O1 | C1 | sing | 1.43Å | 1.41Å | |
| C1 | C2 | sing | 1.53Å | 1.48Å | |
| C5 | C4 | sing | 1.53Å | 1.52Å | |
| C4 | C3 | sing | 1.53Å | 1.52Å | |
| C2 | C3 | sing | 1.53Å | 1.50Å | |
| C2 | C12 | sing | 1.51Å | 1.52Å | |
| O5 | C12 | doub | 1.21Å | 1.26Å | |
| C6 | H1 | sing | 1.09Å | 1.10Å | |
| C6 | H2 | sing | 1.09Å | 1.10Å | |
| C5 | H3 | sing | 1.09Å | 1.10Å | |
| C5 | H4 | sing | 1.09Å | 1.10Å | |
| C11 | H5 | sing | 1.09Å | 1.10Å | |
| C11 | H6 | sing | 1.09Å | 1.10Å | |
| C11 | H7 | sing | 1.09Å | 1.10Å | |
| C4 | H8 | sing | 1.09Å | 1.10Å | |
| C4 | H9 | sing | 1.09Å | 1.10Å | |
| C3 | H10 | sing | 1.09Å | 1.10Å | |
| C3 | H11 | sing | 1.09Å | 1.10Å | |
| C2 | H12 | sing | 1.09Å | 1.10Å | |
| C1 | H13 | sing | 1.09Å | 1.10Å | |
| C1 | H14 | sing | 1.09Å | 1.10Å | |
| C10 | H15 | sing | 1.09Å | 1.10Å | |
| C10 | H16 | sing | 1.09Å | 1.10Å | |
| C10 | H17 | sing | 1.09Å | 1.10Å | |
| C9 | H19 | sing | 1.09Å | 1.10Å | |
| C9 | H20 | sing | 1.09Å | 1.10Å | |
| C9 | H21 | sing | 1.09Å | 1.10Å | |
| N1 | H22 | sing | 0.97Å | 1.00Å | |
| O1 | H23 | sing | 0.97Å | 0.95Å | |
| C12 | OXT | sing | 1.34Å | 1.35Å | |
| OXT | H18 | sing | 0.97Å | 0.95Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C11 | C8 | C10 | 108.4° | 109.5° |
| C11 | C8 | O2 | 113.3° | 109.4° |
| C11 | C8 | C9 | 111.5° | 109.5° |
| C8 | C11 | H5 | 109.5° | 109.5° |
| C8 | C11 | H6 | 109.5° | 109.5° |
| C8 | C11 | H7 | 109.4° | 109.4° |
| O3 | C7 | O2 | 127.3° | 120.0° |
| O3 | C7 | N1 | 122.1° | 120.0° |
| C10 | C8 | O2 | 104.9° | 109.5° |
| C10 | C8 | C9 | 109.1° | 109.5° |
| C8 | C10 | H15 | 109.5° | 109.4° |
| C8 | C10 | H16 | 109.5° | 109.5° |
| C8 | C10 | H17 | 109.5° | 109.4° |
| O2 | C8 | C9 | 109.4° | 109.4° |
| C8 | O2 | C7 | 124.9° | 117.0° |
| C8 | C9 | H19 | 109.5° | 109.5° |
| C8 | C9 | H20 | 109.5° | 109.5° |
| C8 | C9 | H21 | 109.5° | 109.5° |
| O2 | C7 | N1 | 110.4° | 120.0° |
| C7 | N1 | C6 | 120.5° | 120.0° |
| C7 | N1 | H22 | 119.7° | 120.0° |
| N1 | C6 | C5 | 112.5° | 109.5° |
| N1 | C6 | H1 | 108.7° | 109.5° |
| N1 | C6 | H2 | 108.7° | 109.5° |
| C6 | N1 | H22 | 119.8° | 120.1° |
| C6 | C5 | C4 | 119.6° | 109.5° |
| C5 | C6 | H1 | 108.7° | 109.5° |
| C5 | C6 | H2 | 108.7° | 109.5° |
| C6 | C5 | H3 | 106.9° | 109.5° |
| C6 | C5 | H4 | 106.9° | 109.5° |
| O1 | C1 | C2 | 96.4° | 109.4° |
| O1 | C1 | H13 | 112.6° | 109.5° |
| O1 | C1 | H14 | 112.6° | 109.4° |
| C1 | O1 | H23 | 109.5° | 114.0° |
| C1 | C2 | C3 | 108.4° | 109.5° |
| C1 | C2 | C12 | 109.9° | 109.4° |
| C1 | C2 | H12 | 110.5° | 109.4° |
| C2 | C1 | H13 | 112.6° | 109.5° |
| C2 | C1 | H14 | 112.6° | 109.5° |
| C5 | C4 | C3 | 114.5° | 109.5° |
| C4 | C5 | H3 | 106.9° | 109.4° |
| C4 | C5 | H4 | 106.9° | 109.5° |
| C5 | C4 | H8 | 108.2° | 109.4° |
| C5 | C4 | H9 | 108.2° | 109.5° |
| C4 | C3 | C2 | 116.2° | 109.5° |
| C3 | C4 | H8 | 108.2° | 109.5° |
| C3 | C4 | H9 | 108.2° | 109.5° |
| C4 | C3 | H10 | 107.8° | 109.5° |
| C4 | C3 | H11 | 107.8° | 109.5° |
| C3 | C2 | C12 | 107.6° | 109.5° |
| C2 | C3 | H10 | 107.8° | 109.4° |
| C2 | C3 | H11 | 107.8° | 109.5° |
| C3 | C2 | H12 | 110.3° | 109.5° |
| C2 | C12 | O5 | 118.3° | 120.0° |
| C12 | C2 | H12 | 110.0° | 109.5° |
| C2 | C12 | OXT | 120.0° | 120.0° |
| O5 | C12 | OXT | 120.0° | 120.0° |
| H1 | C6 | H2 | 109.5° | 109.4° |
| H3 | C5 | H4 | 109.5° | 109.5° |
| H5 | C11 | H6 | 109.5° | 109.5° |
| H5 | C11 | H7 | 109.5° | 109.5° |
| H6 | C11 | H7 | 109.5° | 109.5° |
| H8 | C4 | H9 | 109.5° | 109.5° |
| H10 | C3 | H11 | 109.5° | 109.4° |
| H13 | C1 | H14 | 109.4° | 109.5° |
| H15 | C10 | H16 | 109.4° | 109.5° |
| H15 | C10 | H17 | 109.5° | 109.5° |
| H16 | C10 | H17 | 109.5° | 109.5° |
| H19 | C9 | H20 | 109.5° | 109.5° |
| H19 | C9 | H21 | 109.4° | 109.5° |
| H20 | C9 | H21 | 109.4° | 109.5° |
| C12 | OXT | H18 | 109.5° | 117.0° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C11 | C8 | C10 | O2 | 121.3° | 120.0° |
| C11 | C8 | C10 | C9 | 121.5° | 120.1° |
| C11 | C8 | O2 | C9 | 125.0° | 120.0° |
| C11 | C8 | O2 | C7 | 66.8° | 180.0° |
| C8 | C11 | H5 | H6 | 120.0° | 120.1° |
| C8 | C11 | H5 | H7 | 120.0° | 119.9° |
| C8 | C11 | H6 | H7 | 120.0° | 119.9° |
| C11 | C8 | C10 | H15 | 180.0° | 59.9° |
| C11 | C8 | C10 | H16 | 60.0° | 60.0° |
| C11 | C8 | C10 | H17 | 60.0° | 180.0° |
| C11 | C8 | C9 | H19 | 180.0° | 60.1° |
| C11 | C8 | C9 | H20 | 60.0° | 59.9° |
| C11 | C8 | C9 | H21 | 60.0° | 180.0° |
| O3 | C7 | O2 | C8 | 17.0° | 0.0° |
| O3 | C7 | O2 | N1 | 175.3° | 180.0° |
| O3 | C7 | N1 | C6 | 10.4° | 0.0° |
| O3 | C7 | N1 | H22 | 169.6° | 180.0° |
| C10 | C8 | O2 | C9 | 116.9° | 120.0° |
| C10 | C8 | O2 | C7 | 175.2° | 60.0° |
| C10 | C8 | C11 | H5 | 180.0° | 59.9° |
| C10 | C8 | C11 | H6 | 60.0° | 180.0° |
| C10 | C8 | C11 | H7 | 60.0° | 60.0° |
| C8 | C10 | H15 | H16 | 120.0° | 120.0° |
| C8 | C10 | H15 | H17 | 120.0° | 120.0° |
| C8 | C10 | H16 | H17 | 120.0° | 120.0° |
| C10 | C8 | C9 | H19 | 60.3° | 60.0° |
| C10 | C8 | C9 | H20 | 179.6° | 180.0° |
| C10 | C8 | C9 | H21 | 59.7° | 60.0° |
| C8 | O2 | C7 | N1 | 167.6° | 180.0° |
| O2 | C8 | C11 | H5 | 64.0° | 60.1° |
| O2 | C8 | C11 | H6 | 56.0° | 60.0° |
| O2 | C8 | C11 | H7 | 176.1° | 180.0° |
| O2 | C8 | C10 | H15 | 58.7° | 60.0° |
| O2 | C8 | C10 | H16 | 178.7° | 180.0° |
| O2 | C8 | C10 | H17 | 61.3° | 60.0° |
| O2 | C8 | C9 | H19 | 54.0° | 180.0° |
| O2 | C8 | C9 | H20 | 66.1° | 60.0° |
| O2 | C8 | C9 | H21 | 173.9° | 60.0° |
| C9 | C8 | O2 | C7 | 58.2° | 60.0° |
| C9 | C8 | C11 | H5 | 59.9° | 180.0° |
| C9 | C8 | C11 | H6 | 179.9° | 59.9° |
| C9 | C8 | C11 | H7 | 60.1° | 60.0° |
| C9 | C8 | C10 | H15 | 58.4° | 180.0° |
| C9 | C8 | C10 | H16 | 61.5° | 60.0° |
| C9 | C8 | C10 | H17 | 178.5° | 60.0° |
| C8 | C9 | H19 | H20 | 120.0° | 120.0° |
| C8 | C9 | H19 | H21 | 120.0° | 120.0° |
| C8 | C9 | H20 | H21 | 120.0° | 120.0° |
| O2 | C7 | N1 | C6 | 174.0° | 180.0° |
| O2 | C7 | N1 | H22 | 6.0° | 0.0° |
| C7 | N1 | C6 | H22 | 180.0° | 180.0° |
| C7 | N1 | C6 | C5 | 77.1° | 180.0° |
| C7 | N1 | C6 | H1 | 162.5° | 60.0° |
| C7 | N1 | C6 | H2 | 43.4° | 60.0° |
| N1 | C6 | C5 | H1 | 120.5° | 120.0° |
| N1 | C6 | C5 | H2 | 120.4° | 120.0° |
| N1 | C6 | C5 | C4 | 162.2° | 180.0° |
| N1 | C6 | H1 | H2 | 118.6° | 120.0° |
| N1 | C6 | C5 | H3 | 40.7° | 60.0° |
| N1 | C6 | C5 | H4 | 76.4° | 60.0° |
| C6 | C5 | C4 | H3 | 121.4° | 120.0° |
| C6 | C5 | C4 | H4 | 121.4° | 120.0° |
| C6 | C5 | C4 | C3 | 177.8° | 179.9° |
| C5 | C6 | H1 | H2 | 118.6° | 120.0° |
| C6 | C5 | H3 | H4 | 115.4° | 120.0° |
| C6 | C5 | C4 | H8 | 57.1° | 60.0° |
| C6 | C5 | C4 | H9 | 61.4° | 60.0° |
| C5 | C6 | N1 | H22 | 102.9° | 0.1° |
| O1 | C1 | C2 | H13 | 117.8° | 120.0° |
| O1 | C1 | C2 | H14 | 117.8° | 119.9° |
| O1 | C1 | C2 | C3 | 145.6° | 65.2° |
| O1 | C1 | C2 | C12 | 97.1° | 174.8° |
| O1 | C1 | C2 | H12 | 24.5° | 54.8° |
| O1 | C1 | H13 | H14 | 126.1° | 120.0° |
| C1 | C2 | C3 | C4 | 57.2° | 173.6° |
| C1 | C2 | C3 | C12 | 118.8° | 120.0° |
| C1 | C2 | C3 | H12 | 121.1° | 120.0° |
| C1 | C2 | C12 | H12 | 121.9° | 119.9° |
| C1 | C2 | C12 | O5 | 30.5° | 120.1° |
| C1 | C2 | C3 | H10 | 178.2° | 66.4° |
| C1 | C2 | C3 | H11 | 63.8° | 53.5° |
| C2 | C1 | H13 | H14 | 126.1° | 120.1° |
| C2 | C1 | O1 | H23 | 180.0° | 180.0° |
| C1 | C2 | C12 | OXT | 134.7° | 60.0° |
| C5 | C4 | C3 | H8 | 120.7° | 119.9° |
| C5 | C4 | C3 | H9 | 120.7° | 120.1° |
| C5 | C4 | C3 | C2 | 64.9° | 174.8° |
| C4 | C5 | C6 | H1 | 77.4° | 60.0° |
| C4 | C5 | C6 | H2 | 41.7° | 60.0° |
| C4 | C5 | H3 | H4 | 115.4° | 120.0° |
| C5 | C4 | H8 | H9 | 117.7° | 120.0° |
| C5 | C4 | C3 | H10 | 56.1° | 65.2° |
| C5 | C4 | C3 | H11 | 174.1° | 54.8° |
| C4 | C3 | C2 | H10 | 121.0° | 120.0° |
| C4 | C3 | C2 | H11 | 121.0° | 120.1° |
| C4 | C3 | C2 | C12 | 176.0° | 66.4° |
| C3 | C4 | C5 | H3 | 60.7° | 60.1° |
| C3 | C4 | C5 | H4 | 56.4° | 60.0° |
| C3 | C4 | H8 | H9 | 117.7° | 120.1° |
| C4 | C3 | H10 | H11 | 116.9° | 120.0° |
| C4 | C3 | C2 | H12 | 63.9° | 53.6° |
| C3 | C2 | C12 | H12 | 120.2° | 120.0° |
| C3 | C2 | C12 | O5 | 87.4° | 0.1° |
| C2 | C3 | C4 | H8 | 174.4° | 54.9° |
| C2 | C3 | C4 | H9 | 55.9° | 65.1° |
| C2 | C3 | H10 | H11 | 117.0° | 120.0° |
| C3 | C2 | C1 | H13 | 27.7° | 174.8° |
| C3 | C2 | C1 | H14 | 96.6° | 54.7° |
| C3 | C2 | C12 | OXT | 107.4° | 180.0° |
| C2 | C12 | O5 | OXT | 165.2° | 179.9° |
| C12 | C2 | C3 | H10 | 63.1° | 53.5° |
| C12 | C2 | C3 | H11 | 55.0° | 173.5° |
| C12 | C2 | C1 | H13 | 145.1° | 54.8° |
| C12 | C2 | C1 | H14 | 20.7° | 65.3° |
| C2 | C12 | OXT | H18 | 165.0° | 180.0° |
| O5 | C12 | C2 | H12 | 152.4° | 120.0° |
| O5 | C12 | OXT | H18 | 0.0° | 0.1° |
| H1 | C6 | C5 | H3 | 161.2° | 60.0° |
| H1 | C6 | C5 | H4 | 44.1° | 180.0° |
| H1 | C6 | N1 | H22 | 17.6° | 120.0° |
| H2 | C6 | C5 | H3 | 79.7° | 180.0° |
| H2 | C6 | C5 | H4 | 163.1° | 60.0° |
| H2 | C6 | N1 | H22 | 136.7° | 120.0° |
| H3 | C5 | C4 | H8 | 178.5° | 180.0° |
| H3 | C5 | C4 | H9 | 60.0° | 60.0° |
| H4 | C5 | C4 | H8 | 64.3° | 60.0° |
| H4 | C5 | C4 | H9 | 177.1° | 180.0° |
| H5 | C11 | H6 | H7 | 120.0° | 120.0° |
| H8 | C4 | C3 | H10 | 64.6° | 174.9° |
| H8 | C4 | C3 | H11 | 53.4° | 65.1° |
| H9 | C4 | C3 | H10 | 176.8° | 54.9° |
| H9 | C4 | C3 | H11 | 65.1° | 174.9° |
| H10 | C3 | C2 | H12 | 57.0° | 173.6° |
| H11 | C3 | C2 | H12 | 175.1° | 66.5° |
| H12 | C2 | C1 | H13 | 93.3° | 65.2° |
| H12 | C2 | C1 | H14 | 142.3° | 174.7° |
| H12 | C2 | C12 | OXT | 12.8° | 59.9° |
| H13 | C1 | O1 | H23 | 62.2° | 60.0° |
| H14 | C1 | O1 | H23 | 62.2° | 60.0° |
| H15 | C10 | H16 | H17 | 120.0° | 120.1° |
| H19 | C9 | H20 | H21 | 119.9° | 120.0° |
