A1BBR
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C3 | C2 | sing | 1.53Å | 1.53Å | |
| C2 | C4 | sing | 1.53Å | 1.50Å | |
| C2 | C14 | sing | 1.53Å | 1.52Å | |
| C2 | C1 | sing | 1.53Å | 1.52Å | |
| C4 | C5 | sing | 1.53Å | 1.52Å | |
| C14 | C12 | sing | 1.53Å | 1.55Å | |
| O1 | C13 | sing | 1.43Å | 1.40Å | |
| C13 | C12 | sing | 1.53Å | 1.56Å | |
| C12 | N1 | sing | 1.47Å | 1.50Å | |
| C5 | N1 | sing | 1.47Å | 1.47Å | |
| N1 | C6 | sing | 1.38Å | 1.44Å | |
| C6 | C9 | doub | 1.40Å | 1.42Å | Aromatic |
| C6 | N2 | sing | 1.33Å | 1.36Å | Aromatic |
| C10 | C9 | sing | 1.46Å | 1.43Å | Aromatic |
| C10 | C11 | doub | 1.34Å | 1.38Å | Aromatic |
| C9 | C8 | sing | 1.41Å | 1.42Å | Aromatic |
| N2 | C7 | doub | 1.32Å | 1.36Å | Aromatic |
| C11 | N4 | sing | 1.37Å | 1.39Å | Aromatic |
| C7 | N3 | sing | 1.32Å | 1.33Å | Aromatic |
| C8 | N4 | sing | 1.37Å | 1.39Å | Aromatic |
| C8 | N3 | doub | 1.33Å | 1.36Å | Aromatic |
| C3 | H5 | sing | 1.09Å | 1.10Å | |
| C3 | H7 | sing | 1.09Å | 1.10Å | |
| C3 | H6 | sing | 1.09Å | 1.10Å | |
| C12 | H1 | sing | 1.09Å | 1.10Å | |
| C14 | H19 | sing | 1.09Å | 1.10Å | |
| C14 | H20 | sing | 1.09Å | 1.10Å | |
| C1 | H4 | sing | 1.09Å | 1.10Å | |
| C1 | H2 | sing | 1.09Å | 1.10Å | |
| C1 | H3 | sing | 1.09Å | 1.10Å | |
| C10 | H13 | sing | 1.08Å | 1.08Å | |
| C11 | H14 | sing | 1.08Å | 1.08Å | |
| C13 | H17 | sing | 1.09Å | 1.10Å | |
| C13 | H16 | sing | 1.09Å | 1.10Å | |
| C4 | H9 | sing | 1.09Å | 1.10Å | |
| C4 | H8 | sing | 1.09Å | 1.10Å | |
| C5 | H10 | sing | 1.09Å | 1.10Å | |
| C5 | H11 | sing | 1.09Å | 1.10Å | |
| C7 | H12 | sing | 1.08Å | 1.08Å | |
| N4 | H15 | sing | 0.97Å | 1.00Å | |
| O1 | H18 | sing | 0.97Å | 0.95Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C3 | C2 | C4 | 111.9° | 109.5° |
| C3 | C2 | C14 | 110.1° | 109.5° |
| C3 | C2 | C1 | 105.8° | 109.5° |
| C2 | C3 | H5 | 109.5° | 109.5° |
| C2 | C3 | H7 | 109.5° | 109.5° |
| C2 | C3 | H6 | 109.4° | 109.5° |
| C4 | C2 | C14 | 104.5° | 109.1° |
| C4 | C2 | C1 | 111.6° | 109.6° |
| C2 | C4 | C5 | 111.1° | 109.3° |
| C2 | C4 | H9 | 109.1° | 109.5° |
| C2 | C4 | H8 | 109.0° | 109.5° |
| C14 | C2 | C1 | 113.0° | 109.5° |
| C2 | C14 | C12 | 116.5° | 109.3° |
| C2 | C14 | H19 | 107.7° | 109.5° |
| C2 | C14 | H20 | 107.7° | 109.5° |
| C2 | C1 | H4 | 109.5° | 109.4° |
| C2 | C1 | H2 | 109.5° | 109.5° |
| C2 | C1 | H3 | 109.4° | 109.4° |
| C4 | C5 | N1 | 117.9° | 109.5° |
| C5 | C4 | H9 | 109.0° | 109.5° |
| C5 | C4 | H8 | 109.0° | 109.5° |
| C4 | C5 | H10 | 107.3° | 109.5° |
| C4 | C5 | H11 | 107.3° | 109.4° |
| C14 | C12 | C13 | 109.8° | 109.5° |
| C14 | C12 | N1 | 118.7° | 109.5° |
| C14 | C12 | H1 | 105.2° | 109.5° |
| C12 | C14 | H19 | 107.7° | 109.5° |
| C12 | C14 | H20 | 107.7° | 109.5° |
| O1 | C13 | C12 | 105.5° | 109.4° |
| O1 | C13 | H17 | 110.4° | 109.4° |
| O1 | C13 | H16 | 110.4° | 109.5° |
| C13 | O1 | H18 | 109.5° | 114.0° |
| C13 | C12 | N1 | 111.2° | 109.4° |
| C13 | C12 | H1 | 105.1° | 109.5° |
| C12 | C13 | H17 | 110.5° | 109.5° |
| C12 | C13 | H16 | 110.4° | 109.5° |
| C12 | N1 | C5 | 116.6° | 111.2° |
| C12 | N1 | C6 | 118.3° | 111.0° |
| N1 | C12 | H1 | 105.7° | 109.4° |
| C5 | N1 | C6 | 114.5° | 111.0° |
| N1 | C5 | H10 | 107.4° | 109.4° |
| N1 | C5 | H11 | 107.3° | 109.5° |
| N1 | C6 | C9 | 121.3° | 120.9° |
| N1 | C6 | N2 | 119.4° | 120.8° |
| C9 | C6 | N2 | 119.4° | 118.3° |
| C6 | C9 | C10 | 139.6° | 135.0° |
| C6 | C9 | C8 | 115.7° | 118.7° |
| C6 | N2 | C7 | 118.7° | 121.0° |
| C9 | C10 | C11 | 109.0° | 106.8° |
| C10 | C9 | C8 | 104.7° | 106.2° |
| C9 | C10 | H13 | 125.5° | 126.7° |
| C10 | C11 | N4 | 109.1° | 109.8° |
| C11 | C10 | H13 | 125.5° | 126.6° |
| C10 | C11 | H14 | 125.4° | 125.0° |
| C9 | C8 | N4 | 109.8° | 107.1° |
| C9 | C8 | N3 | 125.1° | 118.5° |
| N2 | C7 | N3 | 127.1° | 122.7° |
| N2 | C7 | H12 | 116.4° | 118.6° |
| C11 | N4 | C8 | 107.4° | 110.1° |
| N4 | C11 | H14 | 125.4° | 125.2° |
| C11 | N4 | H15 | 126.3° | 124.9° |
| C7 | N3 | C8 | 114.0° | 120.7° |
| N3 | C7 | H12 | 116.5° | 118.7° |
| N4 | C8 | N3 | 125.1° | 134.3° |
| C8 | N4 | H15 | 126.3° | 125.0° |
| H5 | C3 | H7 | 109.5° | 109.4° |
| H5 | C3 | H6 | 109.5° | 109.4° |
| H7 | C3 | H6 | 109.5° | 109.5° |
| H19 | C14 | H20 | 109.5° | 109.5° |
| H4 | C1 | H2 | 109.5° | 109.5° |
| H4 | C1 | H3 | 109.5° | 109.5° |
| H2 | C1 | H3 | 109.5° | 109.5° |
| H17 | C13 | H16 | 109.5° | 109.5° |
| H9 | C4 | H8 | 109.5° | 109.5° |
| H10 | C5 | H11 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C3 | C2 | C4 | C14 | 119.2° | 119.9° |
| C3 | C2 | C4 | C1 | 118.4° | 120.2° |
| C3 | C2 | C14 | C1 | 118.0° | 120.1° |
| C3 | C2 | C4 | C5 | 174.4° | 177.6° |
| C3 | C2 | C14 | C12 | 171.9° | 177.6° |
| C2 | C3 | H5 | H7 | 120.0° | 120.0° |
| C2 | C3 | H5 | H6 | 120.0° | 120.1° |
| C2 | C3 | H7 | H6 | 120.0° | 120.1° |
| C3 | C2 | C14 | H19 | 67.0° | 57.6° |
| C3 | C2 | C14 | H20 | 50.9° | 62.5° |
| C3 | C2 | C1 | H4 | 180.0° | 60.0° |
| C3 | C2 | C1 | H2 | 60.0° | 180.0° |
| C3 | C2 | C1 | H3 | 60.0° | 60.0° |
| C3 | C2 | C4 | H9 | 65.3° | 57.6° |
| C3 | C2 | C4 | H8 | 54.2° | 62.4° |
| C4 | C2 | C14 | C1 | 121.6° | 120.0° |
| C2 | C4 | C5 | H9 | 120.3° | 120.0° |
| C2 | C4 | C5 | H8 | 120.2° | 120.0° |
| C4 | C2 | C14 | C12 | 51.5° | 57.7° |
| C2 | C4 | C5 | N1 | 50.6° | 59.2° |
| C4 | C2 | C3 | H5 | 180.0° | 60.0° |
| C4 | C2 | C3 | H7 | 60.0° | 180.0° |
| C4 | C2 | C3 | H6 | 60.0° | 60.0° |
| C4 | C2 | C14 | H19 | 172.6° | 62.3° |
| C4 | C2 | C14 | H20 | 69.5° | 177.6° |
| C4 | C2 | C1 | H4 | 58.0° | 179.8° |
| C4 | C2 | C1 | H2 | 62.0° | 59.8° |
| C4 | C2 | C1 | H3 | 178.0° | 60.2° |
| C2 | C4 | H9 | H8 | 119.3° | 120.1° |
| C2 | C4 | C5 | H10 | 171.8° | 179.2° |
| C2 | C4 | C5 | H11 | 70.6° | 60.8° |
| C14 | C2 | C4 | C5 | 66.4° | 57.7° |
| C2 | C14 | C12 | H19 | 121.0° | 120.0° |
| C2 | C14 | C12 | H20 | 121.0° | 120.0° |
| C2 | C14 | C12 | C13 | 148.6° | 179.2° |
| C2 | C14 | C12 | N1 | 19.1° | 59.2° |
| C14 | C2 | C3 | H5 | 64.2° | 59.7° |
| C14 | C2 | C3 | H7 | 175.8° | 60.3° |
| C14 | C2 | C3 | H6 | 55.8° | 179.7° |
| C2 | C14 | C12 | H1 | 98.8° | 60.8° |
| C2 | C14 | H19 | H20 | 116.8° | 120.1° |
| C14 | C2 | C1 | H4 | 59.5° | 60.1° |
| C14 | C2 | C1 | H2 | 179.5° | 59.9° |
| C14 | C2 | C1 | H3 | 60.5° | 179.9° |
| C14 | C2 | C4 | H9 | 53.8° | 62.3° |
| C14 | C2 | C4 | H8 | 173.4° | 177.6° |
| C1 | C2 | C4 | C5 | 56.1° | 62.3° |
| C1 | C2 | C14 | C12 | 70.0° | 62.3° |
| C1 | C2 | C3 | H5 | 58.2° | 179.8° |
| C1 | C2 | C3 | H7 | 61.8° | 59.8° |
| C1 | C2 | C3 | H6 | 178.2° | 60.2° |
| C1 | C2 | C14 | H19 | 51.0° | 177.7° |
| C1 | C2 | C14 | H20 | 169.0° | 57.7° |
| C2 | C1 | H4 | H2 | 120.0° | 120.0° |
| C2 | C1 | H4 | H3 | 120.0° | 119.9° |
| C2 | C1 | H2 | H3 | 120.0° | 120.0° |
| C1 | C2 | C4 | H9 | 176.3° | 177.8° |
| C1 | C2 | C4 | H8 | 64.2° | 57.7° |
| C4 | C5 | N1 | C12 | 13.9° | 61.7° |
| C4 | C5 | N1 | H10 | 121.2° | 120.0° |
| C4 | C5 | N1 | H11 | 121.2° | 120.0° |
| C4 | C5 | N1 | C6 | 158.0° | 174.2° |
| C5 | C4 | H9 | H8 | 119.2° | 120.1° |
| C4 | C5 | H10 | H11 | 116.2° | 120.0° |
| C14 | C12 | C13 | O1 | 44.2° | 173.6° |
| C14 | C12 | C13 | N1 | 133.4° | 120.0° |
| C14 | C12 | C13 | H1 | 112.7° | 120.0° |
| C14 | C12 | N1 | H1 | 117.6° | 120.0° |
| C14 | C12 | N1 | C5 | 1.5° | 61.8° |
| C14 | C12 | N1 | C6 | 141.2° | 174.2° |
| C12 | C14 | H19 | H20 | 116.8° | 120.0° |
| C14 | C12 | C13 | H17 | 163.6° | 53.6° |
| C14 | C12 | C13 | H16 | 75.1° | 66.4° |
| O1 | C13 | C12 | H17 | 119.4° | 119.9° |
| O1 | C13 | C12 | H16 | 119.4° | 120.0° |
| O1 | C13 | C12 | N1 | 177.6° | 66.4° |
| O1 | C13 | C12 | H1 | 68.5° | 53.5° |
| O1 | C13 | H17 | H16 | 121.8° | 120.0° |
| C13 | C12 | N1 | H1 | 113.5° | 120.0° |
| C13 | C12 | N1 | C5 | 127.4° | 178.3° |
| C13 | C12 | N1 | C6 | 89.9° | 54.2° |
| C13 | C12 | C14 | H19 | 90.4° | 59.2° |
| C13 | C12 | C14 | H20 | 27.6° | 60.8° |
| C12 | C13 | H17 | H16 | 121.8° | 120.1° |
| C12 | C13 | O1 | H18 | 180.0° | 180.0° |
| C12 | N1 | C5 | C6 | 144.1° | 124.1° |
| C12 | N1 | C6 | C9 | 172.2° | 117.3° |
| C12 | N1 | C6 | N2 | 9.3° | 62.6° |
| N1 | C12 | C14 | H19 | 140.1° | 60.8° |
| N1 | C12 | C14 | H20 | 101.9° | 179.2° |
| N1 | C12 | C13 | H17 | 63.0° | 173.7° |
| N1 | C12 | C13 | H16 | 58.3° | 53.6° |
| C12 | N1 | C5 | H10 | 135.1° | 178.3° |
| C12 | N1 | C5 | H11 | 107.3° | 58.2° |
| C5 | N1 | C6 | C9 | 44.4° | 118.5° |
| C5 | N1 | C6 | N2 | 134.2° | 61.6° |
| C5 | N1 | C12 | H1 | 119.1° | 58.3° |
| N1 | C5 | C4 | H9 | 69.7° | 60.7° |
| N1 | C5 | C4 | H8 | 170.8° | 179.2° |
| N1 | C5 | H10 | H11 | 116.2° | 120.0° |
| N1 | C6 | C9 | N2 | 178.6° | 179.9° |
| N1 | C6 | C9 | C10 | 1.6° | 0.1° |
| N1 | C6 | C9 | C8 | 179.3° | 180.0° |
| N1 | C6 | N2 | C7 | 179.3° | 179.9° |
| C6 | N1 | C12 | H1 | 23.6° | 65.8° |
| C6 | N1 | C5 | H10 | 80.8° | 54.2° |
| C6 | N1 | C5 | H11 | 36.8° | 65.8° |
| C6 | C9 | C10 | C8 | 179.2° | 180.0° |
| C6 | C9 | C10 | C11 | 179.3° | 179.9° |
| C9 | C6 | N2 | C7 | 0.7° | 0.0° |
| C6 | C9 | C8 | N4 | 179.3° | 180.0° |
| C6 | C9 | C8 | N3 | 0.2° | 0.0° |
| C6 | C9 | C10 | H13 | 0.7° | 0.1° |
| N2 | C6 | C9 | C10 | 179.8° | 180.0° |
| N2 | C6 | C9 | C8 | 0.7° | 0.0° |
| C6 | N2 | C7 | N3 | 0.2° | 0.1° |
| C6 | N2 | C7 | H12 | 179.9° | 180.0° |
| C9 | C10 | C11 | H13 | 180.0° | 179.9° |
| C9 | C10 | C11 | N4 | 0.3° | 0.1° |
| C10 | C9 | C8 | N4 | 0.1° | 0.0° |
| C10 | C9 | C8 | N3 | 179.6° | 180.0° |
| C9 | C10 | C11 | H14 | 179.7° | 179.9° |
| C11 | C10 | C9 | C8 | 0.1° | 0.1° |
| C10 | C11 | N4 | H14 | 180.0° | 179.9° |
| C10 | C11 | N4 | C8 | 0.4° | 0.1° |
| C10 | C11 | N4 | H15 | 179.6° | 179.9° |
| C9 | C8 | N4 | C11 | 0.3° | 0.0° |
| C9 | C8 | N3 | C7 | 0.3° | 0.1° |
| C9 | C8 | N4 | N3 | 179.5° | 180.0° |
| C8 | C9 | C10 | H13 | 179.9° | 179.9° |
| C9 | C8 | N4 | H15 | 179.7° | 179.9° |
| N2 | C7 | N3 | H12 | 180.0° | 179.9° |
| N2 | C7 | N3 | C8 | 0.4° | 0.1° |
| C11 | N4 | C8 | H15 | 180.0° | 179.9° |
| C11 | N4 | C8 | N3 | 179.8° | 179.9° |
| N4 | C11 | C10 | H13 | 179.7° | 180.0° |
| C7 | N3 | C8 | N4 | 179.8° | 180.0° |
| C8 | N4 | C11 | H14 | 179.7° | 179.9° |
| C8 | N3 | C7 | H12 | 179.6° | 180.0° |
| N3 | C8 | N4 | H15 | 0.2° | 0.1° |
| H5 | C3 | H7 | H6 | 120.0° | 119.9° |
| H1 | C12 | C14 | H19 | 22.2° | 179.2° |
| H1 | C12 | C14 | H20 | 140.2° | 59.2° |
| H1 | C12 | C13 | H17 | 50.9° | 66.4° |
| H1 | C12 | C13 | H16 | 172.2° | 173.5° |
| H4 | C1 | H2 | H3 | 120.0° | 120.1° |
| H13 | C10 | C11 | H14 | 0.3° | 0.2° |
| H14 | C11 | N4 | H15 | 0.3° | 0.2° |
| H17 | C13 | O1 | H18 | 60.6° | 60.1° |
| H16 | C13 | O1 | H18 | 60.6° | 59.9° |
| H9 | C4 | C5 | H10 | 51.5° | 59.2° |
| H9 | C4 | C5 | H11 | 169.1° | 179.3° |
| H8 | C4 | C5 | H10 | 68.0° | 60.9° |
| H8 | C4 | C5 | H11 | 49.6° | 59.2° |
