A1BVO
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| O3 | C12 | doub | 1.21Å | 1.23Å | |
| N2 | C12 | sing | 1.35Å | 1.33Å | |
| C12 | C9 | sing | 1.51Å | 1.53Å | |
| C9 | C8 | sing | 1.53Å | 1.54Å | |
| C9 | C10 | sing | 1.53Å | 1.54Å | |
| C8 | C7 | sing | 1.53Å | 1.53Å | |
| C10 | C11 | sing | 1.53Å | 1.53Å | |
| C7 | C6 | sing | 1.53Å | 1.52Å | |
| C11 | C6 | sing | 1.53Å | 1.52Å | |
| C6 | C5 | sing | 1.53Å | 1.53Å | |
| C5 | N1 | sing | 1.46Å | 1.47Å | |
| O2 | C4 | doub | 1.21Å | 1.21Å | |
| N1 | C4 | sing | 1.34Å | 1.39Å | |
| N1 | C1 | sing | 1.34Å | 1.38Å | |
| C4 | C3 | sing | 1.51Å | 1.50Å | |
| C1 | O1 | doub | 1.21Å | 1.23Å | |
| C1 | C2 | sing | 1.51Å | 1.50Å | |
| C3 | C2 | sing | 1.54Å | 1.51Å | |
| C5 | H6 | sing | 1.09Å | 1.10Å | |
| C5 | H5 | sing | 1.09Å | 1.10Å | |
| C6 | H7 | sing | 1.09Å | 1.10Å | |
| C7 | H9 | sing | 1.09Å | 1.10Å | |
| C7 | H8 | sing | 1.09Å | 1.10Å | |
| C8 | H11 | sing | 1.09Å | 1.10Å | |
| C8 | H10 | sing | 1.09Å | 1.10Å | |
| C10 | H13 | sing | 1.09Å | 1.10Å | |
| C10 | H14 | sing | 1.09Å | 1.10Å | |
| C2 | H1 | sing | 1.09Å | 1.10Å | |
| C2 | H2 | sing | 1.09Å | 1.10Å | |
| C3 | H3 | sing | 1.09Å | 1.10Å | |
| C3 | H4 | sing | 1.09Å | 1.10Å | |
| C9 | H12 | sing | 1.09Å | 1.10Å | |
| C11 | H15 | sing | 1.09Å | 1.10Å | |
| C11 | H16 | sing | 1.09Å | 1.10Å | |
| N2 | H17 | sing | 0.97Å | 1.00Å | |
| N2 | H18 | sing | 0.97Å | 1.00Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| O3 | C12 | N2 | 120.6° | 120.0° |
| O3 | C12 | C9 | 121.4° | 120.0° |
| N2 | C12 | C9 | 118.0° | 120.0° |
| C12 | N2 | H17 | 120.0° | 120.0° |
| C12 | N2 | H18 | 120.0° | 120.1° |
| C12 | C9 | C8 | 111.0° | 109.5° |
| C12 | C9 | C10 | 111.9° | 109.5° |
| C12 | C9 | H12 | 108.2° | 109.5° |
| C8 | C9 | C10 | 109.4° | 109.5° |
| C9 | C8 | C7 | 112.1° | 109.5° |
| C9 | C8 | H11 | 108.8° | 109.4° |
| C9 | C8 | H10 | 108.8° | 109.4° |
| C8 | C9 | H12 | 108.1° | 109.5° |
| C9 | C10 | C11 | 111.7° | 109.5° |
| C9 | C10 | H13 | 108.9° | 109.4° |
| C9 | C10 | H14 | 108.9° | 109.4° |
| C10 | C9 | H12 | 108.2° | 109.4° |
| C8 | C7 | C6 | 112.2° | 109.5° |
| C8 | C7 | H9 | 108.8° | 109.5° |
| C8 | C7 | H8 | 108.8° | 109.5° |
| C7 | C8 | H11 | 108.8° | 109.5° |
| C7 | C8 | H10 | 108.8° | 109.5° |
| C10 | C11 | C6 | 111.5° | 109.5° |
| C11 | C10 | H13 | 108.9° | 109.5° |
| C11 | C10 | H14 | 108.9° | 109.5° |
| C10 | C11 | H15 | 109.0° | 109.5° |
| C10 | C11 | H16 | 109.0° | 109.4° |
| C7 | C6 | C11 | 107.3° | 109.4° |
| C7 | C6 | C5 | 113.4° | 109.5° |
| C7 | C6 | H7 | 107.8° | 109.4° |
| C6 | C7 | H9 | 108.8° | 109.5° |
| C6 | C7 | H8 | 108.8° | 109.4° |
| C11 | C6 | C5 | 112.4° | 109.5° |
| C11 | C6 | H7 | 107.9° | 109.5° |
| C6 | C11 | H15 | 108.9° | 109.5° |
| C6 | C11 | H16 | 109.0° | 109.4° |
| C6 | C5 | N1 | 115.7° | 109.5° |
| C6 | C5 | H6 | 107.9° | 109.5° |
| C6 | C5 | H5 | 107.9° | 109.4° |
| C5 | C6 | H7 | 107.8° | 109.5° |
| C5 | N1 | C4 | 125.7° | 122.8° |
| C5 | N1 | C1 | 123.2° | 122.7° |
| N1 | C5 | H6 | 107.9° | 109.5° |
| N1 | C5 | H5 | 107.9° | 109.4° |
| O2 | C4 | N1 | 126.3° | 125.4° |
| O2 | C4 | C3 | 124.7° | 125.3° |
| C4 | N1 | C1 | 110.9° | 114.5° |
| N1 | C4 | C3 | 108.9° | 109.2° |
| N1 | C1 | O1 | 124.2° | 125.4° |
| N1 | C1 | C2 | 107.8° | 109.2° |
| C4 | C3 | C2 | 103.2° | 103.5° |
| C4 | C3 | H3 | 111.0° | 110.7° |
| C4 | C3 | H4 | 111.0° | 110.6° |
| O1 | C1 | C2 | 128.0° | 125.4° |
| C1 | C2 | C3 | 103.9° | 103.6° |
| C1 | C2 | H1 | 110.9° | 110.5° |
| C1 | C2 | H2 | 110.9° | 110.6° |
| C3 | C2 | H1 | 110.8° | 110.6° |
| C3 | C2 | H2 | 110.9° | 110.7° |
| C2 | C3 | H3 | 111.0° | 110.6° |
| C2 | C3 | H4 | 111.0° | 110.6° |
| H6 | C5 | H5 | 109.5° | 109.5° |
| H9 | C7 | H8 | 109.5° | 109.4° |
| H11 | C8 | H10 | 109.5° | 109.5° |
| H13 | C10 | H14 | 109.4° | 109.5° |
| H1 | C2 | H2 | 109.4° | 110.6° |
| H3 | C3 | H4 | 109.4° | 110.7° |
| H15 | C11 | H16 | 109.5° | 109.5° |
| H17 | N2 | H18 | 120.0° | 119.9° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| O3 | C12 | N2 | C9 | 179.3° | 180.0° |
| O3 | C12 | C9 | C8 | 20.6° | 0.0° |
| O3 | C12 | C9 | C10 | 143.1° | 120.0° |
| O3 | C12 | C9 | H12 | 97.9° | 120.0° |
| O3 | C12 | N2 | H17 | 0.0° | 179.9° |
| O3 | C12 | N2 | H18 | 180.0° | 0.0° |
| N2 | C12 | C9 | C8 | 160.1° | 180.0° |
| N2 | C12 | C9 | C10 | 37.6° | 60.0° |
| N2 | C12 | C9 | H12 | 81.4° | 60.0° |
| C12 | N2 | H17 | H18 | 180.0° | 179.9° |
| C12 | C9 | C8 | C10 | 123.9° | 120.0° |
| C12 | C9 | C8 | H12 | 118.5° | 120.0° |
| C12 | C9 | C10 | H12 | 119.1° | 120.0° |
| C12 | C9 | C8 | C7 | 176.0° | 180.0° |
| C12 | C9 | C10 | C11 | 176.8° | 180.0° |
| C12 | C9 | C8 | H11 | 63.6° | 60.0° |
| C12 | C9 | C8 | H10 | 55.6° | 60.0° |
| C12 | C9 | C10 | H13 | 56.5° | 60.0° |
| C12 | C9 | C10 | H14 | 62.9° | 60.0° |
| C9 | C12 | N2 | H17 | 179.3° | 0.0° |
| C9 | C12 | N2 | H18 | 0.7° | 180.0° |
| C8 | C9 | C10 | H12 | 117.6° | 119.9° |
| C9 | C8 | C7 | H11 | 120.4° | 119.9° |
| C9 | C8 | C7 | H10 | 120.4° | 120.0° |
| C8 | C9 | C10 | C11 | 53.4° | 60.0° |
| C9 | C8 | C7 | C6 | 56.7° | 60.0° |
| C9 | C8 | C7 | H9 | 63.7° | 180.0° |
| C9 | C8 | C7 | H8 | 177.1° | 60.0° |
| C9 | C8 | H11 | H10 | 118.8° | 119.9° |
| C8 | C9 | C10 | H13 | 66.9° | 60.1° |
| C8 | C9 | C10 | H14 | 173.8° | 180.0° |
| C10 | C9 | C8 | C7 | 52.1° | 60.0° |
| C9 | C10 | C11 | H13 | 120.4° | 120.0° |
| C9 | C10 | C11 | H14 | 120.4° | 120.0° |
| C9 | C10 | C11 | C6 | 59.5° | 60.1° |
| C10 | C9 | C8 | H11 | 172.5° | 60.0° |
| C10 | C9 | C8 | H10 | 68.3° | 180.0° |
| C9 | C10 | H13 | H14 | 119.0° | 119.9° |
| C9 | C10 | C11 | H15 | 179.7° | 60.0° |
| C9 | C10 | C11 | H16 | 60.8° | 180.0° |
| C8 | C7 | C6 | H9 | 120.4° | 120.0° |
| C8 | C7 | C6 | H8 | 120.4° | 120.1° |
| C8 | C7 | C6 | C11 | 58.8° | 60.0° |
| C8 | C7 | C6 | C5 | 176.4° | 180.0° |
| C8 | C7 | C6 | H7 | 57.2° | 60.0° |
| C8 | C7 | H9 | H8 | 118.8° | 120.0° |
| C7 | C8 | H11 | H10 | 118.8° | 120.1° |
| C7 | C8 | C9 | H12 | 65.5° | 60.0° |
| C10 | C11 | C6 | C7 | 60.0° | 60.0° |
| C10 | C11 | C6 | H15 | 120.3° | 120.0° |
| C10 | C11 | C6 | H16 | 120.3° | 119.9° |
| C10 | C11 | C6 | C5 | 174.7° | 180.0° |
| C10 | C11 | C6 | H7 | 56.0° | 59.9° |
| C11 | C10 | H13 | H14 | 118.9° | 120.1° |
| C11 | C10 | C9 | H12 | 64.1° | 60.0° |
| C10 | C11 | H15 | H16 | 119.1° | 119.9° |
| C7 | C6 | C11 | C5 | 125.3° | 120.0° |
| C7 | C6 | C11 | H7 | 116.0° | 119.9° |
| C7 | C6 | C5 | H7 | 119.2° | 120.0° |
| C7 | C6 | C5 | N1 | 169.8° | 175.0° |
| C7 | C6 | C5 | H6 | 69.3° | 55.0° |
| C7 | C6 | C5 | H5 | 48.9° | 65.0° |
| C6 | C7 | H9 | H8 | 118.7° | 119.9° |
| C6 | C7 | C8 | H11 | 177.1° | 59.9° |
| C6 | C7 | C8 | H10 | 63.7° | 180.0° |
| C7 | C6 | C11 | H15 | 179.7° | 60.0° |
| C7 | C6 | C11 | H16 | 60.3° | 180.0° |
| C11 | C6 | C5 | H7 | 118.8° | 120.1° |
| C11 | C6 | C5 | N1 | 68.3° | 65.0° |
| C11 | C6 | C5 | H6 | 52.6° | 174.9° |
| C11 | C6 | C5 | H5 | 170.8° | 54.9° |
| C11 | C6 | C7 | H9 | 61.6° | 180.0° |
| C11 | C6 | C7 | H8 | 179.2° | 60.0° |
| C6 | C11 | C10 | H13 | 60.9° | 59.9° |
| C6 | C11 | C10 | H14 | 179.8° | 180.0° |
| C6 | C11 | H15 | H16 | 119.1° | 120.0° |
| C6 | C5 | N1 | H6 | 120.9° | 120.1° |
| C6 | C5 | N1 | H5 | 120.9° | 119.9° |
| C6 | C5 | N1 | C4 | 84.5° | 90.0° |
| C6 | C5 | N1 | C1 | 100.2° | 89.8° |
| C6 | C5 | H6 | H5 | 117.2° | 120.0° |
| C5 | C6 | C7 | H9 | 63.2° | 59.9° |
| C5 | C6 | C7 | H8 | 56.0° | 60.0° |
| C5 | C6 | C11 | H15 | 54.4° | 60.0° |
| C5 | C6 | C11 | H16 | 65.0° | 60.0° |
| C5 | N1 | C4 | O2 | 5.5° | 0.2° |
| C5 | N1 | C4 | C1 | 175.8° | 179.8° |
| C5 | N1 | C4 | C3 | 172.8° | 179.7° |
| C5 | N1 | C1 | O1 | 10.0° | 0.2° |
| C5 | N1 | C1 | C2 | 172.2° | 179.7° |
| N1 | C5 | H6 | H5 | 117.2° | 120.0° |
| N1 | C5 | C6 | H7 | 50.5° | 55.1° |
| O2 | C4 | N1 | C3 | 178.3° | 179.9° |
| O2 | C4 | N1 | C1 | 178.7° | 180.0° |
| O2 | C4 | C3 | C2 | 165.4° | 179.9° |
| O2 | C4 | C3 | H3 | 75.6° | 61.5° |
| O2 | C4 | C3 | H4 | 46.4° | 61.6° |
| C4 | N1 | C1 | O1 | 165.9° | 180.0° |
| C4 | N1 | C1 | C2 | 11.9° | 0.1° |
| N1 | C4 | C3 | C2 | 16.3° | 0.0° |
| C4 | N1 | C5 | H6 | 154.6° | 149.9° |
| C4 | N1 | C5 | H5 | 36.4° | 29.9° |
| N1 | C4 | C3 | H3 | 102.8° | 118.5° |
| N1 | C4 | C3 | H4 | 135.2° | 118.5° |
| C1 | N1 | C4 | C3 | 3.0° | 0.1° |
| N1 | C1 | O1 | C2 | 177.3° | 179.9° |
| N1 | C1 | C2 | C3 | 21.6° | 0.1° |
| C1 | N1 | C5 | H6 | 20.7° | 30.3° |
| C1 | N1 | C5 | H5 | 138.9° | 150.3° |
| N1 | C1 | C2 | H1 | 97.5° | 118.6° |
| N1 | C1 | C2 | H2 | 140.7° | 118.6° |
| C4 | C3 | C2 | C1 | 22.2° | 0.0° |
| C4 | C3 | C2 | H3 | 119.0° | 118.5° |
| C4 | C3 | C2 | H4 | 119.0° | 118.5° |
| C4 | C3 | C2 | H1 | 97.0° | 118.5° |
| C4 | C3 | C2 | H2 | 141.3° | 118.6° |
| C4 | C3 | H3 | H4 | 122.9° | 123.0° |
| O1 | C1 | C2 | C3 | 156.1° | 180.0° |
| O1 | C1 | C2 | H1 | 84.8° | 61.5° |
| O1 | C1 | C2 | H2 | 37.0° | 61.3° |
| C1 | C2 | C3 | H1 | 119.1° | 118.4° |
| C1 | C2 | C3 | H2 | 119.1° | 118.6° |
| C1 | C2 | H1 | H2 | 122.6° | 122.8° |
| C1 | C2 | C3 | H3 | 96.9° | 118.6° |
| C1 | C2 | C3 | H4 | 141.2° | 118.5° |
| C3 | C2 | H1 | H2 | 122.6° | 123.1° |
| C2 | C3 | H3 | H4 | 122.9° | 122.9° |
| H6 | C5 | C6 | H7 | 171.5° | 65.0° |
| H5 | C5 | C6 | H7 | 70.4° | 175.0° |
| H7 | C6 | C7 | H9 | 177.6° | 60.1° |
| H7 | C6 | C7 | H8 | 63.2° | 180.0° |
| H7 | C6 | C11 | H15 | 64.4° | 179.9° |
| H7 | C6 | C11 | H16 | 176.3° | 60.0° |
| H9 | C7 | C8 | H11 | 56.7° | 60.1° |
| H9 | C7 | C8 | H10 | 175.9° | 60.0° |
| H8 | C7 | C8 | H11 | 62.5° | 180.0° |
| H8 | C7 | C8 | H10 | 56.7° | 60.0° |
| H11 | C8 | C9 | H12 | 54.9° | 180.0° |
| H10 | C8 | C9 | H12 | 174.1° | 60.1° |
| H13 | C10 | C9 | H12 | 175.5° | NaN° |
| H13 | C10 | C11 | H15 | 59.4° | 180.0° |
| H13 | C10 | C11 | H16 | 178.8° | 60.0° |
| H14 | C10 | C9 | H12 | 56.2° | 60.0° |
| H14 | C10 | C11 | H15 | 59.9° | 59.9° |
| H14 | C10 | C11 | H16 | 59.5° | 60.0° |
| H1 | C2 | C3 | H3 | 144.0° | 123.0° |
| H1 | C2 | C3 | H4 | 22.0° | 0.0° |
| H2 | C2 | C3 | H3 | 22.3° | 0.0° |
| H2 | C2 | C3 | H4 | 99.7° | 122.9° |
