A1BBS
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C3 | C4 | sing | 1.54Å | 1.50Å | |
| C3 | C2 | sing | 1.54Å | 1.52Å | |
| C5 | C4 | sing | 1.55Å | 1.50Å | |
| C5 | C6 | sing | 1.55Å | 1.56Å | |
| C4 | C13 | sing | 1.55Å | 1.60Å | |
| C2 | C1 | sing | 1.55Å | 1.57Å | |
| C6 | N1 | sing | 1.48Å | 1.51Å | |
| C13 | C1 | sing | 1.55Å | 1.53Å | |
| C13 | N1 | sing | 1.47Å | 1.45Å | |
| C1 | O1 | sing | 1.43Å | 1.41Å | |
| N1 | C7 | sing | 1.38Å | 1.37Å | |
| C7 | N2 | doub | 1.33Å | 1.35Å | Aromatic |
| C7 | C10 | sing | 1.40Å | 1.42Å | Aromatic |
| C11 | C10 | sing | 1.46Å | 1.44Å | Aromatic |
| C11 | C12 | doub | 1.34Å | 1.38Å | Aromatic |
| N2 | C8 | sing | 1.32Å | 1.36Å | Aromatic |
| C10 | C9 | doub | 1.41Å | 1.42Å | Aromatic |
| C12 | N4 | sing | 1.37Å | 1.40Å | Aromatic |
| C8 | N3 | doub | 1.32Å | 1.32Å | Aromatic |
| C9 | N4 | sing | 1.37Å | 1.37Å | Aromatic |
| C9 | N3 | sing | 1.33Å | 1.36Å | Aromatic |
| C3 | H8 | sing | 1.09Å | 1.10Å | |
| C3 | H7 | sing | 1.09Å | 1.10Å | |
| C6 | H11 | sing | 1.09Å | 1.10Å | |
| C6 | H12 | sing | 1.09Å | 1.10Å | |
| C12 | H15 | sing | 1.08Å | 1.08Å | |
| C1 | H1 | sing | 1.09Å | 1.10Å | |
| C11 | H14 | sing | 1.08Å | 1.08Å | |
| C13 | H3 | sing | 1.09Å | 1.10Å | |
| C2 | H6 | sing | 1.09Å | 1.10Å | |
| C2 | H5 | sing | 1.09Å | 1.10Å | |
| C4 | H2 | sing | 1.09Å | 1.10Å | |
| C5 | H10 | sing | 1.09Å | 1.10Å | |
| C5 | H9 | sing | 1.09Å | 1.10Å | |
| C8 | H13 | sing | 1.08Å | 1.08Å | |
| N4 | H16 | sing | 0.97Å | 1.00Å | |
| O1 | H4 | sing | 0.97Å | 0.95Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C4 | C3 | C2 | 100.3° | 106.7° |
| C3 | C4 | C5 | 117.7° | 108.7° |
| C3 | C4 | C13 | 107.6° | 106.6° |
| C4 | C3 | H8 | 111.7° | 110.0° |
| C4 | C3 | H7 | 111.7° | 110.0° |
| C3 | C4 | H2 | 108.5° | 112.4° |
| C3 | C2 | C1 | 109.0° | 104.2° |
| C2 | C3 | H8 | 111.7° | 110.0° |
| C2 | C3 | H7 | 111.7° | 110.1° |
| C3 | C2 | H6 | 109.6° | 110.5° |
| C3 | C2 | H5 | 109.6° | 110.5° |
| C4 | C5 | C6 | 102.4° | 101.9° |
| C5 | C4 | C13 | 106.9° | 103.1° |
| C5 | C4 | H2 | 108.4° | 112.9° |
| C4 | C5 | H10 | 111.2° | 110.9° |
| C4 | C5 | H9 | 111.2° | 111.0° |
| C5 | C6 | N1 | 110.9° | 104.7° |
| C5 | C6 | H11 | 109.1° | 110.4° |
| C5 | C6 | H12 | 109.1° | 110.5° |
| C6 | C5 | H10 | 111.2° | 110.9° |
| C6 | C5 | H9 | 111.2° | 111.0° |
| C4 | C13 | C1 | 106.9° | 104.3° |
| C4 | C13 | N1 | 109.3° | 107.2° |
| C4 | C13 | H3 | 105.2° | 112.4° |
| C13 | C4 | H2 | 107.3° | 112.6° |
| C2 | C1 | C13 | 101.6° | 103.1° |
| C2 | C1 | O1 | 114.7° | 110.7° |
| C2 | C1 | H1 | 109.0° | 110.9° |
| C1 | C2 | H6 | 109.6° | 110.5° |
| C1 | C2 | H5 | 109.6° | 110.5° |
| C6 | N1 | C13 | 105.2° | 108.7° |
| C6 | N1 | C7 | 130.6° | 111.0° |
| N1 | C6 | H11 | 109.1° | 110.4° |
| N1 | C6 | H12 | 109.1° | 110.4° |
| C1 | C13 | N1 | 121.7° | 109.2° |
| C13 | C1 | O1 | 110.2° | 110.7° |
| C13 | C1 | H1 | 109.6° | 110.7° |
| C1 | C13 | H3 | 105.8° | 111.7° |
| C13 | N1 | C7 | 124.0° | 111.0° |
| N1 | C13 | H3 | 106.7° | 111.7° |
| O1 | C1 | H1 | 111.3° | 110.6° |
| C1 | O1 | H4 | 109.5° | 114.0° |
| N1 | C7 | N2 | 119.3° | 120.8° |
| N1 | C7 | C10 | 121.2° | 120.8° |
| N2 | C7 | C10 | 119.5° | 118.3° |
| C7 | N2 | C8 | 119.4° | 121.0° |
| C7 | C10 | C11 | 140.7° | 135.1° |
| C7 | C10 | C9 | 114.7° | 118.7° |
| C10 | C11 | C12 | 108.4° | 106.8° |
| C11 | C10 | C9 | 104.6° | 106.2° |
| C10 | C11 | H14 | 125.8° | 126.6° |
| C11 | C12 | N4 | 108.9° | 109.8° |
| C11 | C12 | H15 | 125.5° | 125.1° |
| C12 | C11 | H14 | 125.8° | 126.6° |
| N2 | C8 | N3 | 126.8° | 122.8° |
| N2 | C8 | H13 | 116.6° | 118.6° |
| C10 | C9 | N4 | 110.2° | 107.2° |
| C10 | C9 | N3 | 125.9° | 118.5° |
| C12 | N4 | C9 | 107.9° | 110.0° |
| N4 | C12 | H15 | 125.5° | 125.1° |
| C12 | N4 | H16 | 126.1° | 124.9° |
| C8 | N3 | C9 | 113.6° | 120.7° |
| N3 | C8 | H13 | 116.6° | 118.6° |
| N4 | C9 | N3 | 124.0° | 134.3° |
| C9 | N4 | H16 | 126.0° | 125.1° |
| H8 | C3 | H7 | 109.5° | 110.1° |
| H11 | C6 | H12 | 109.5° | 110.3° |
| H6 | C2 | H5 | 109.5° | 110.5° |
| H10 | C5 | H9 | 109.5° | 110.9° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C4 | C3 | C2 | H8 | 118.5° | 119.3° |
| C4 | C3 | C2 | H7 | 118.5° | 119.3° |
| C3 | C4 | C5 | C13 | 121.1° | 112.8° |
| C3 | C4 | C5 | H2 | 123.5° | 125.5° |
| C3 | C4 | C5 | C6 | 103.1° | 78.2° |
| C3 | C4 | C13 | H2 | 116.6° | 123.7° |
| C4 | C3 | C2 | C1 | 39.3° | 24.5° |
| C3 | C4 | C13 | C1 | 13.7° | 21.9° |
| C3 | C4 | C13 | N1 | 119.9° | 93.8° |
| C4 | C3 | H8 | H7 | 124.3° | 121.3° |
| C3 | C4 | C13 | H3 | 125.9° | 143.1° |
| C4 | C3 | C2 | H6 | 159.2° | 94.2° |
| C4 | C3 | C2 | H5 | 80.6° | 143.2° |
| C3 | C4 | C5 | H10 | 138.0° | 39.9° |
| C3 | C4 | C5 | H9 | 15.8° | 163.6° |
| C2 | C3 | C4 | C5 | 152.1° | 108.9° |
| C2 | C3 | C4 | C13 | 31.4° | 1.6° |
| C3 | C2 | C1 | H6 | 119.9° | 118.6° |
| C3 | C2 | C1 | H5 | 119.9° | 118.7° |
| C3 | C2 | C1 | C13 | 31.0° | 37.9° |
| C3 | C2 | C1 | O1 | 87.8° | 156.3° |
| C2 | C3 | H8 | H7 | 124.2° | 121.4° |
| C3 | C2 | C1 | H1 | 146.6° | 80.6° |
| C3 | C2 | H6 | H5 | 120.2° | 122.5° |
| C2 | C3 | C4 | H2 | 84.5° | 125.4° |
| C4 | C5 | C6 | H10 | 118.9° | 118.1° |
| C4 | C5 | C6 | H9 | 118.9° | 118.2° |
| C5 | C4 | C13 | H2 | 116.1° | 122.0° |
| C4 | C5 | C6 | N1 | 23.8° | 37.2° |
| C5 | C4 | C13 | C1 | 141.0° | 136.3° |
| C5 | C4 | C13 | N1 | 7.4° | 20.6° |
| C5 | C4 | C3 | H8 | 33.6° | 131.9° |
| C5 | C4 | C3 | H7 | 89.4° | 10.5° |
| C4 | C5 | C6 | H11 | 144.1° | 155.9° |
| C4 | C5 | C6 | H12 | 96.4° | 81.8° |
| C5 | C4 | C13 | H3 | 106.8° | 102.6° |
| C4 | C5 | H10 | H9 | 123.2° | 123.8° |
| C6 | C5 | C4 | C13 | 18.0° | 34.6° |
| C5 | C6 | N1 | H11 | 120.2° | 118.8° |
| C5 | C6 | N1 | H12 | 120.2° | 119.0° |
| C5 | C6 | N1 | C13 | 19.6° | 25.2° |
| C5 | C6 | N1 | C7 | 164.0° | 147.5° |
| C5 | C6 | H11 | H12 | 119.3° | 122.4° |
| C6 | C5 | C4 | H2 | 133.4° | 156.4° |
| C6 | C5 | H10 | H9 | 123.3° | 123.8° |
| C4 | C13 | C1 | C2 | 9.9° | 36.8° |
| C4 | C13 | N1 | C6 | 7.3° | 2.8° |
| C4 | C13 | C1 | N1 | 126.5° | 114.3° |
| C4 | C13 | C1 | H3 | 111.8° | 121.7° |
| C4 | C13 | N1 | H3 | 113.3° | 123.6° |
| C4 | C13 | C1 | O1 | 112.1° | 155.2° |
| C4 | C13 | N1 | C7 | 176.0° | 125.1° |
| C13 | C4 | C3 | H8 | 87.2° | 117.6° |
| C13 | C4 | C3 | H7 | 149.9° | 121.0° |
| C4 | C13 | C1 | H1 | 125.2° | 81.8° |
| C13 | C4 | C5 | H10 | 100.9° | 152.7° |
| C13 | C4 | C5 | H9 | 136.9° | 83.6° |
| C2 | C1 | C13 | O1 | 122.0° | 118.4° |
| C2 | C1 | C13 | H1 | 115.2° | 118.6° |
| C2 | C1 | C13 | N1 | 136.5° | 77.5° |
| C2 | C1 | O1 | H1 | 124.4° | 123.3° |
| C1 | C2 | C3 | H8 | 79.2° | 94.8° |
| C1 | C2 | C3 | H7 | 157.8° | 143.8° |
| C2 | C1 | C13 | H3 | 101.8° | 158.5° |
| C1 | C2 | H6 | H5 | 120.2° | 122.7° |
| C2 | C1 | O1 | H4 | 180.0° | 59.4° |
| C6 | N1 | C13 | C1 | 118.1° | 109.6° |
| C6 | N1 | C13 | C7 | 176.7° | 122.3° |
| C6 | N1 | C7 | N2 | 173.1° | 34.1° |
| C6 | N1 | C7 | C10 | 6.0° | 145.9° |
| N1 | C6 | H11 | H12 | 119.4° | 122.3° |
| C6 | N1 | C13 | H3 | 120.5° | 126.4° |
| N1 | C6 | C5 | H10 | 95.0° | 155.3° |
| N1 | C6 | C5 | H9 | 142.7° | 81.0° |
| C1 | C13 | N1 | H3 | 121.3° | 124.0° |
| C13 | C1 | O1 | H1 | 121.8° | 123.0° |
| C1 | C13 | N1 | C7 | 58.6° | 12.7° |
| C13 | C1 | C2 | H6 | 150.9° | 80.7° |
| C13 | C1 | C2 | H5 | 88.9° | 156.6° |
| C1 | C13 | C4 | H2 | 102.9° | 101.8° |
| C13 | C1 | O1 | H4 | 66.1° | 173.1° |
| N1 | C13 | C1 | O1 | 14.5° | 40.9° |
| C13 | N1 | C7 | N2 | 11.0° | 86.8° |
| C13 | N1 | C7 | C10 | 169.8° | 93.1° |
| C13 | N1 | C6 | H11 | 139.8° | 144.0° |
| C13 | N1 | C6 | H12 | 100.6° | 93.8° |
| N1 | C13 | C1 | H1 | 108.3° | 163.9° |
| N1 | C13 | C4 | H2 | 123.6° | 142.5° |
| O1 | C1 | C13 | H3 | 136.2° | 83.1° |
| O1 | C1 | C2 | H6 | 32.1° | 37.6° |
| O1 | C1 | C2 | H5 | 152.3° | 85.1° |
| N1 | C7 | N2 | C10 | 179.2° | 179.9° |
| N1 | C7 | C10 | C11 | 0.5° | 0.0° |
| N1 | C7 | N2 | C8 | 179.4° | 179.9° |
| N1 | C7 | C10 | C9 | 179.6° | 179.9° |
| C7 | N1 | C6 | H11 | 43.8° | 93.7° |
| C7 | N1 | C6 | H12 | 75.8° | 28.5° |
| C7 | N1 | C13 | H3 | 62.7° | 111.3° |
| N2 | C7 | C10 | C11 | 179.6° | 180.0° |
| N2 | C7 | C10 | C9 | 0.4° | 0.0° |
| C7 | N2 | C8 | N3 | 0.3° | 0.0° |
| C7 | N2 | C8 | H13 | 179.7° | 180.0° |
| C7 | C10 | C11 | C9 | 180.0° | 180.0° |
| C7 | C10 | C11 | C12 | 179.7° | 180.0° |
| C10 | C7 | N2 | C8 | 0.2° | 0.0° |
| C7 | C10 | C9 | N4 | 179.3° | 180.0° |
| C7 | C10 | C9 | N3 | 0.1° | 0.0° |
| C7 | C10 | C11 | H14 | 0.3° | 0.0° |
| C10 | C11 | C12 | H14 | 180.0° | 180.0° |
| C10 | C11 | C12 | N4 | 0.2° | 0.0° |
| C11 | C10 | C9 | N4 | 0.7° | 0.0° |
| C11 | C10 | C9 | N3 | 179.9° | 180.0° |
| C10 | C11 | C12 | H15 | 179.8° | 180.0° |
| C12 | C11 | C10 | C9 | 0.3° | 0.0° |
| C11 | C12 | N4 | H15 | 180.0° | 180.0° |
| C11 | C12 | N4 | C9 | 0.7° | 0.0° |
| C11 | C12 | N4 | H16 | 179.3° | 180.0° |
| N2 | C8 | N3 | H13 | 180.0° | 179.9° |
| N2 | C8 | N3 | C9 | 0.6° | 0.0° |
| C10 | C9 | N4 | C12 | 0.9° | 0.0° |
| C10 | C9 | N3 | C8 | 0.3° | 0.0° |
| C10 | C9 | N4 | N3 | 179.4° | 180.0° |
| C9 | C10 | C11 | H14 | 179.8° | 180.0° |
| C10 | C9 | N4 | H16 | 179.1° | 180.0° |
| C12 | N4 | C9 | H16 | 180.0° | 179.9° |
| C12 | N4 | C9 | N3 | 179.7° | 180.0° |
| N4 | C12 | C11 | H14 | 179.7° | 180.0° |
| C8 | N3 | C9 | N4 | 179.7° | 180.0° |
| C9 | N4 | C12 | H15 | 179.4° | 180.0° |
| C9 | N3 | C8 | H13 | 179.4° | 180.0° |
| N3 | C9 | N4 | H16 | 0.3° | 0.0° |
| H8 | C3 | C2 | H6 | 40.7° | 146.5° |
| H8 | C3 | C2 | H5 | 160.9° | 24.0° |
| H8 | C3 | C4 | H2 | 157.0° | 6.1° |
| H7 | C3 | C2 | H6 | 82.3° | 25.1° |
| H7 | C3 | C2 | H5 | 37.9° | 97.5° |
| H7 | C3 | C4 | H2 | 34.0° | 115.3° |
| H11 | C6 | C5 | H10 | 25.2° | 86.0° |
| H11 | C6 | C5 | H9 | 97.1° | 37.7° |
| H12 | C6 | C5 | H10 | 144.7° | 36.3° |
| H12 | C6 | C5 | H9 | 22.5° | 160.0° |
| H15 | C12 | C11 | H14 | 0.2° | 0.0° |
| H15 | C12 | N4 | H16 | 0.7° | 0.0° |
| H1 | C1 | C13 | H3 | 13.4° | 39.9° |
| H1 | C1 | C2 | H6 | 93.5° | 160.8° |
| H1 | C1 | C2 | H5 | 26.7° | 38.1° |
| H1 | C1 | O1 | H4 | 55.6° | 63.9° |
| H3 | C13 | C4 | H2 | 9.3° | 19.4° |
| H2 | C4 | C5 | H10 | 14.5° | 85.6° |
| H2 | C4 | C5 | H9 | 107.7° | 38.2° |
