A1BBN
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C15 | C14 | sing | 1.53Å | 1.55Å | |
| C15 | C10 | sing | 1.53Å | 1.54Å | |
| C14 | C13 | sing | 1.53Å | 1.55Å | |
| O1 | C1 | sing | 1.43Å | 1.41Å | |
| C9 | C10 | sing | 1.53Å | 1.55Å | |
| C9 | C1 | sing | 1.53Å | 1.56Å | |
| C10 | C11 | sing | 1.53Å | 1.55Å | |
| C1 | C13 | sing | 1.53Å | 1.56Å | |
| C1 | C2 | sing | 1.53Å | 1.54Å | |
| C13 | C12 | sing | 1.53Å | 1.55Å | |
| C11 | C12 | sing | 1.53Å | 1.55Å | |
| C2 | N1 | sing | 1.47Å | 1.45Å | |
| N1 | C3 | sing | 1.38Å | 1.39Å | |
| C3 | N4 | doub | 1.33Å | 1.36Å | Aromatic |
| C3 | C4 | sing | 1.40Å | 1.42Å | Aromatic |
| C5 | C4 | sing | 1.46Å | 1.44Å | Aromatic |
| C5 | C6 | doub | 1.34Å | 1.37Å | Aromatic |
| N4 | C8 | sing | 1.32Å | 1.32Å | Aromatic |
| C4 | C7 | doub | 1.41Å | 1.41Å | Aromatic |
| C6 | N2 | sing | 1.37Å | 1.38Å | Aromatic |
| C8 | N3 | doub | 1.32Å | 1.33Å | Aromatic |
| C7 | N2 | sing | 1.37Å | 1.38Å | Aromatic |
| C7 | N3 | sing | 1.33Å | 1.36Å | Aromatic |
| N2 | H7 | sing | 0.97Å | 1.00Å | |
| C6 | H6 | sing | 1.08Å | 1.08Å | |
| C9 | H10 | sing | 1.09Å | 1.10Å | |
| C9 | H9 | sing | 1.09Å | 1.10Å | |
| C12 | H15 | sing | 1.09Å | 1.10Å | |
| C12 | H14 | sing | 1.09Å | 1.10Å | |
| C14 | H17 | sing | 1.09Å | 1.10Å | |
| C14 | H18 | sing | 1.09Å | 1.10Å | |
| C10 | H11 | sing | 1.09Å | 1.10Å | |
| C11 | H12 | sing | 1.09Å | 1.10Å | |
| C11 | H13 | sing | 1.09Å | 1.10Å | |
| C13 | H16 | sing | 1.09Å | 1.10Å | |
| C15 | H19 | sing | 1.09Å | 1.10Å | |
| C15 | H20 | sing | 1.09Å | 1.10Å | |
| C2 | H3 | sing | 1.09Å | 1.10Å | |
| C2 | H2 | sing | 1.09Å | 1.10Å | |
| C5 | H5 | sing | 1.08Å | 1.08Å | |
| C8 | H8 | sing | 1.08Å | 1.08Å | |
| N1 | H4 | sing | 0.97Å | 1.00Å | |
| O1 | H1 | sing | 0.97Å | 0.95Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C14 | C15 | C10 | 110.1° | 109.5° |
| C15 | C14 | C13 | 110.7° | 109.5° |
| C15 | C14 | H17 | 109.2° | 109.5° |
| C15 | C14 | H18 | 109.1° | 109.5° |
| C14 | C15 | H19 | 109.3° | 109.4° |
| C14 | C15 | H20 | 109.3° | 109.5° |
| C15 | C10 | C9 | 108.2° | 109.5° |
| C15 | C10 | C11 | 107.6° | 109.5° |
| C15 | C10 | H11 | 110.5° | 109.5° |
| C10 | C15 | H19 | 109.3° | 109.4° |
| C10 | C15 | H20 | 109.3° | 109.4° |
| C14 | C13 | C1 | 110.5° | 109.5° |
| C14 | C13 | C12 | 105.8° | 109.4° |
| C13 | C14 | H17 | 109.2° | 109.5° |
| C13 | C14 | H18 | 109.2° | 109.4° |
| C14 | C13 | H16 | 110.5° | 109.5° |
| O1 | C1 | C9 | 110.3° | 109.5° |
| O1 | C1 | C13 | 110.8° | 109.5° |
| O1 | C1 | C2 | 102.6° | 109.5° |
| C1 | O1 | H1 | 109.5° | 114.0° |
| C10 | C9 | C1 | 110.8° | 109.5° |
| C9 | C10 | C11 | 109.7° | 109.4° |
| C10 | C9 | H10 | 109.2° | 109.4° |
| C10 | C9 | H9 | 109.1° | 109.5° |
| C9 | C10 | H11 | 110.4° | 109.5° |
| C9 | C1 | C13 | 108.9° | 109.5° |
| C9 | C1 | C2 | 109.5° | 109.4° |
| C1 | C9 | H10 | 109.1° | 109.4° |
| C1 | C9 | H9 | 109.1° | 109.5° |
| C10 | C11 | C12 | 110.3° | 109.5° |
| C11 | C10 | H11 | 110.4° | 109.5° |
| C10 | C11 | H12 | 109.2° | 109.5° |
| C10 | C11 | H13 | 109.3° | 109.4° |
| C13 | C1 | C2 | 114.6° | 109.4° |
| C1 | C13 | C12 | 109.1° | 109.5° |
| C1 | C13 | H16 | 110.3° | 109.5° |
| C1 | C2 | N1 | 112.0° | 109.5° |
| C1 | C2 | H3 | 108.8° | 109.4° |
| C1 | C2 | H2 | 108.8° | 109.5° |
| C13 | C12 | C11 | 110.2° | 109.5° |
| C13 | C12 | H15 | 109.3° | 109.5° |
| C13 | C12 | H14 | 109.3° | 109.5° |
| C12 | C13 | H16 | 110.5° | 109.4° |
| C11 | C12 | H15 | 109.3° | 109.5° |
| C11 | C12 | H14 | 109.3° | 109.4° |
| C12 | C11 | H12 | 109.3° | 109.5° |
| C12 | C11 | H13 | 109.3° | 109.4° |
| C2 | N1 | C3 | 118.8° | 120.0° |
| N1 | C2 | H3 | 108.9° | 109.4° |
| N1 | C2 | H2 | 108.9° | 109.5° |
| C2 | N1 | H4 | 107.1° | 120.0° |
| N1 | C3 | N4 | 118.6° | 120.8° |
| N1 | C3 | C4 | 121.9° | 120.8° |
| C3 | N1 | H4 | 107.1° | 120.0° |
| N4 | C3 | C4 | 119.5° | 118.3° |
| C3 | N4 | C8 | 119.8° | 121.0° |
| C3 | C4 | C5 | 137.7° | 135.1° |
| C3 | C4 | C7 | 114.5° | 118.7° |
| C4 | C5 | C6 | 106.6° | 106.8° |
| C5 | C4 | C7 | 107.8° | 106.2° |
| C4 | C5 | H5 | 126.7° | 126.6° |
| C5 | C6 | N2 | 109.2° | 109.8° |
| C5 | C6 | H6 | 125.4° | 125.1° |
| C6 | C5 | H5 | 126.7° | 126.6° |
| N4 | C8 | N3 | 127.0° | 122.7° |
| N4 | C8 | H8 | 116.5° | 118.7° |
| C4 | C7 | N2 | 106.5° | 107.2° |
| C4 | C7 | N3 | 125.8° | 118.6° |
| C6 | N2 | C7 | 110.0° | 110.0° |
| C6 | N2 | H7 | 125.0° | 125.0° |
| N2 | C6 | H6 | 125.4° | 125.1° |
| C8 | N3 | C7 | 113.4° | 120.7° |
| N3 | C8 | H8 | 116.5° | 118.6° |
| N2 | C7 | N3 | 127.7° | 134.3° |
| C7 | N2 | H7 | 125.0° | 125.0° |
| H10 | C9 | H9 | 109.5° | 109.5° |
| H15 | C12 | H14 | 109.5° | 109.5° |
| H17 | C14 | H18 | 109.5° | 109.5° |
| H12 | C11 | H13 | 109.5° | 109.5° |
| H19 | C15 | H20 | 109.5° | 109.5° |
| H3 | C2 | H2 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C14 | C15 | C10 | H19 | 120.1° | 119.9° |
| C14 | C15 | C10 | H20 | 120.1° | 120.0° |
| C15 | C14 | C13 | H17 | 120.2° | 120.1° |
| C15 | C14 | C13 | H18 | 120.2° | 120.0° |
| C14 | C15 | C10 | C9 | 56.2° | 60.0° |
| C14 | C15 | C10 | C11 | 62.3° | 59.9° |
| C15 | C14 | C13 | C1 | 60.7° | 60.0° |
| C15 | C14 | C13 | C12 | 57.3° | 60.0° |
| C15 | C14 | H17 | H18 | 119.4° | 120.0° |
| C14 | C15 | C10 | H11 | 177.2° | 180.0° |
| C15 | C14 | C13 | H16 | 176.9° | 180.0° |
| C14 | C15 | H19 | H20 | 119.7° | 120.1° |
| C10 | C15 | C14 | C13 | 5.0° | 0.0° |
| C15 | C10 | C9 | C11 | 117.2° | 120.0° |
| C15 | C10 | C9 | H11 | 121.0° | 120.1° |
| C15 | C10 | C9 | C1 | 65.4° | 59.9° |
| C15 | C10 | C11 | H11 | 120.6° | 120.0° |
| C15 | C10 | C11 | C12 | 54.8° | 59.9° |
| C15 | C10 | C9 | H10 | 174.5° | 60.0° |
| C15 | C10 | C9 | H9 | 54.8° | 180.0° |
| C10 | C15 | C14 | H17 | 115.2° | 120.0° |
| C10 | C15 | C14 | H18 | 125.2° | 120.0° |
| C15 | C10 | C11 | H12 | 65.4° | 180.0° |
| C15 | C10 | C11 | H13 | 174.9° | 60.0° |
| C10 | C15 | H19 | H20 | 119.7° | 120.0° |
| C14 | C13 | C1 | O1 | 70.1° | 60.0° |
| C14 | C13 | C1 | C9 | 51.5° | 60.0° |
| C14 | C13 | C1 | C12 | 116.0° | 120.0° |
| C14 | C13 | C1 | H16 | 122.5° | 120.0° |
| C14 | C13 | C1 | C2 | 174.4° | 180.0° |
| C14 | C13 | C12 | H16 | 119.7° | 120.0° |
| C14 | C13 | C12 | C11 | 64.8° | 60.0° |
| C14 | C13 | C12 | H15 | 175.1° | 60.0° |
| C14 | C13 | C12 | H14 | 55.3° | 180.0° |
| C13 | C14 | H17 | H18 | 119.5° | 120.0° |
| C13 | C14 | C15 | H19 | 115.1° | 120.0° |
| C13 | C14 | C15 | H20 | 125.1° | 119.9° |
| O1 | C1 | C9 | C10 | 131.9° | 120.0° |
| O1 | C1 | C9 | C13 | 121.8° | 120.0° |
| O1 | C1 | C9 | C2 | 112.2° | 120.0° |
| O1 | C1 | C13 | C2 | 115.6° | 120.0° |
| O1 | C1 | C13 | C12 | 174.0° | 180.0° |
| O1 | C1 | C2 | N1 | 83.0° | 60.0° |
| O1 | C1 | C9 | H10 | 107.9° | 0.0° |
| O1 | C1 | C9 | H9 | 11.7° | 120.0° |
| O1 | C1 | C13 | H16 | 52.4° | 60.0° |
| O1 | C1 | C2 | H3 | 156.6° | 60.0° |
| O1 | C1 | C2 | H2 | 37.4° | 180.0° |
| C10 | C9 | C1 | H10 | 120.2° | 119.9° |
| C10 | C9 | C1 | H9 | 120.2° | 120.1° |
| C9 | C10 | C11 | H11 | 121.9° | 120.0° |
| C10 | C9 | C1 | C13 | 10.1° | 0.1° |
| C10 | C9 | C1 | C2 | 115.9° | 120.0° |
| C9 | C10 | C11 | C12 | 62.7° | 60.0° |
| C10 | C9 | H10 | H9 | 119.4° | 120.0° |
| C9 | C10 | C11 | H12 | 177.1° | 60.0° |
| C9 | C10 | C11 | H13 | 57.4° | 180.0° |
| C9 | C10 | C15 | H19 | 176.3° | 179.9° |
| C9 | C10 | C15 | H20 | 63.9° | 60.1° |
| C1 | C9 | C10 | C11 | 51.8° | 60.0° |
| C9 | C1 | C13 | C2 | 122.9° | 119.9° |
| C9 | C1 | C13 | C12 | 64.5° | 59.9° |
| C9 | C1 | C2 | N1 | 159.9° | 60.1° |
| C1 | C9 | H10 | H9 | 119.4° | 120.0° |
| C1 | C9 | C10 | H11 | 173.7° | 180.0° |
| C9 | C1 | C13 | H16 | 173.9° | 179.9° |
| C9 | C1 | C2 | H3 | 39.4° | 180.0° |
| C9 | C1 | C2 | H2 | 79.8° | 60.0° |
| C9 | C1 | O1 | H1 | 180.0° | 60.0° |
| C10 | C11 | C12 | C13 | 8.2° | 0.0° |
| C10 | C11 | C12 | H12 | 120.1° | 120.0° |
| C10 | C11 | C12 | H13 | 120.1° | 120.0° |
| C11 | C10 | C9 | H10 | 68.4° | 180.0° |
| C11 | C10 | C9 | H9 | 172.0° | 60.0° |
| C10 | C11 | C12 | H15 | 128.3° | 120.0° |
| C10 | C11 | C12 | H14 | 111.9° | 120.0° |
| C10 | C11 | H12 | H13 | 119.6° | 120.0° |
| C11 | C10 | C15 | H19 | 57.8° | 60.0° |
| C11 | C10 | C15 | H20 | 177.6° | 180.0° |
| C1 | C13 | C12 | H16 | 121.4° | 120.0° |
| C1 | C13 | C12 | C11 | 54.1° | 60.0° |
| C13 | C1 | C2 | N1 | 37.2° | 180.0° |
| C13 | C1 | C9 | H10 | 130.3° | 120.0° |
| C13 | C1 | C9 | H9 | 110.2° | 120.0° |
| C1 | C13 | C12 | H15 | 66.0° | 180.0° |
| C1 | C13 | C12 | H14 | 174.2° | 60.0° |
| C1 | C13 | C14 | H17 | 59.4° | 180.0° |
| C1 | C13 | C14 | H18 | 179.1° | 60.0° |
| C13 | C1 | C2 | H3 | 83.2° | 60.0° |
| C13 | C1 | C2 | H2 | 157.6° | 60.0° |
| C13 | C1 | O1 | H1 | 59.3° | 180.0° |
| C2 | C1 | C13 | C12 | 58.4° | 60.0° |
| C1 | C2 | N1 | H3 | 120.4° | 120.0° |
| C1 | C2 | N1 | H2 | 120.4° | 120.0° |
| C1 | C2 | N1 | C3 | 140.7° | 180.0° |
| C2 | C1 | C9 | H10 | 4.3° | 120.1° |
| C2 | C1 | C9 | H9 | 123.9° | 0.1° |
| C2 | C1 | C13 | H16 | 63.1° | 60.0° |
| C1 | C2 | H3 | H2 | 118.8° | 120.0° |
| C1 | C2 | N1 | H4 | 98.0° | 0.0° |
| C2 | C1 | O1 | H1 | 63.4° | 60.0° |
| C13 | C12 | C11 | H15 | 120.1° | 120.0° |
| C13 | C12 | C11 | H14 | 120.1° | 120.0° |
| C13 | C12 | H15 | H14 | 119.7° | 120.1° |
| C12 | C13 | C14 | H17 | 177.4° | 60.0° |
| C12 | C13 | C14 | H18 | 62.9° | 180.0° |
| C13 | C12 | C11 | H12 | 128.3° | 120.0° |
| C13 | C12 | C11 | H13 | 111.9° | 120.0° |
| C11 | C12 | H15 | H14 | 119.6° | 119.9° |
| C12 | C11 | C10 | H11 | 175.4° | 180.0° |
| C12 | C11 | H12 | H13 | 119.6° | 120.0° |
| C11 | C12 | C13 | H16 | 175.5° | 180.0° |
| C2 | N1 | C3 | H4 | 121.3° | 180.0° |
| C2 | N1 | C3 | N4 | 4.2° | 0.0° |
| C2 | N1 | C3 | C4 | 175.6° | 179.2° |
| N1 | C2 | H3 | H2 | 118.9° | 120.0° |
| N1 | C3 | N4 | C4 | 179.7° | 179.2° |
| N1 | C3 | C4 | C5 | 0.2° | 0.4° |
| N1 | C3 | N4 | C8 | 179.8° | 180.0° |
| N1 | C3 | C4 | C7 | 179.9° | 180.0° |
| C3 | N1 | C2 | H3 | 20.3° | 60.0° |
| C3 | N1 | C2 | H2 | 99.0° | 60.0° |
| N4 | C3 | C4 | C5 | 179.6° | 179.6° |
| N4 | C3 | C4 | C7 | 0.2° | 0.8° |
| C3 | N4 | C8 | N3 | 0.5° | 0.5° |
| C3 | N4 | C8 | H8 | 179.4° | 179.6° |
| N4 | C3 | N1 | H4 | 125.5° | 180.0° |
| C3 | C4 | C5 | C7 | 179.8° | 179.6° |
| C3 | C4 | C5 | C6 | 179.7° | 179.8° |
| C4 | C3 | N4 | C8 | 0.0° | 0.9° |
| C3 | C4 | C7 | N2 | 179.8° | 180.0° |
| C3 | C4 | C7 | N3 | 0.1° | 0.4° |
| C3 | C4 | C5 | H5 | 0.3° | 0.4° |
| C4 | C3 | N1 | H4 | 54.3° | 0.8° |
| C4 | C5 | C6 | H5 | 180.0° | 179.8° |
| C4 | C5 | C6 | N2 | 0.8° | 0.0° |
| C5 | C4 | C7 | N2 | 0.0° | 0.3° |
| C5 | C4 | C7 | N3 | 180.0° | 179.9° |
| C4 | C5 | C6 | H6 | 179.2° | 180.0° |
| C6 | C5 | C4 | C7 | 0.5° | 0.2° |
| C5 | C6 | N2 | H6 | 180.0° | 180.0° |
| C5 | C6 | N2 | C7 | 0.9° | 0.2° |
| C5 | C6 | N2 | H7 | 179.2° | 179.9° |
| N4 | C8 | N3 | H8 | 180.0° | 179.9° |
| N4 | C8 | N3 | C7 | 0.8° | 0.1° |
| C4 | C7 | N2 | C6 | 0.5° | 0.4° |
| C4 | C7 | N3 | C8 | 0.6° | 0.0° |
| C4 | C7 | N2 | N3 | 179.9° | 179.5° |
| C4 | C7 | N2 | H7 | 179.5° | 179.8° |
| C7 | C4 | C5 | H5 | 179.5° | 180.0° |
| C6 | N2 | C7 | H7 | 180.0° | 179.8° |
| C6 | N2 | C7 | N3 | 179.5° | 179.9° |
| N2 | C6 | C5 | H5 | 179.2° | 179.8° |
| C8 | N3 | C7 | N2 | 179.3° | 179.5° |
| C7 | N2 | C6 | H6 | 179.1° | 179.7° |
| N3 | C7 | N2 | H7 | 0.5° | 0.3° |
| C7 | N3 | C8 | H8 | 179.2° | 180.0° |
| H7 | N2 | C6 | H6 | 0.9° | 0.1° |
| H6 | C6 | C5 | H5 | 0.8° | 0.2° |
| H10 | C9 | C10 | H11 | 53.5° | 60.1° |
| H9 | C9 | C10 | H11 | 66.1° | 59.9° |
| H15 | C12 | C11 | H12 | 111.6° | 120.0° |
| H15 | C12 | C11 | H13 | 8.2° | 0.0° |
| H15 | C12 | C13 | H16 | 55.4° | 60.0° |
| H14 | C12 | C11 | H12 | 8.2° | 0.0° |
| H14 | C12 | C11 | H13 | 128.0° | 120.0° |
| H14 | C12 | C13 | H16 | 64.4° | 60.0° |
| H17 | C14 | C13 | H16 | 62.9° | 59.9° |
| H17 | C14 | C15 | H19 | 124.7° | 0.1° |
| H17 | C14 | C15 | H20 | 4.9° | 120.0° |
| H18 | C14 | C13 | H16 | 56.7° | 60.0° |
| H18 | C14 | C15 | H19 | 5.1° | 120.1° |
| H18 | C14 | C15 | H20 | 114.7° | 0.0° |
| H11 | C10 | C11 | H12 | 55.3° | 60.0° |
| H11 | C10 | C11 | H13 | 64.5° | 60.0° |
| H11 | C10 | C15 | H19 | 62.7° | 60.0° |
| H11 | C10 | C15 | H20 | 57.1° | 60.0° |
| H3 | C2 | N1 | H4 | 141.6° | 120.0° |
| H2 | C2 | N1 | H4 | 22.4° | 120.0° |
