A1BJ6
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C3 | C2 | sing | 1.53Å | 1.55Å | |
| C1 | C2 | sing | 1.53Å | 1.56Å | |
| C6 | C7 | sing | 1.53Å | 1.56Å | |
| C6 | C4 | sing | 1.53Å | 1.57Å | |
| C2 | C4 | sing | 1.53Å | 1.64Å | |
| C7 | C8 | sing | 1.53Å | 1.57Å | |
| C4 | C15 | sing | 1.53Å | 1.56Å | |
| C4 | C5 | sing | 1.53Å | 1.59Å | |
| C8 | N1 | sing | 1.47Å | 1.49Å | |
| C15 | N1 | sing | 1.47Å | 1.48Å | |
| C5 | O1 | sing | 1.43Å | 1.43Å | |
| N1 | C9 | sing | 1.38Å | 1.45Å | |
| C9 | N2 | doub | 1.33Å | 1.36Å | Aromatic |
| C9 | C12 | sing | 1.40Å | 1.45Å | Aromatic |
| C13 | C12 | sing | 1.46Å | 1.46Å | Aromatic |
| C13 | C14 | doub | 1.34Å | 1.41Å | Aromatic |
| N2 | C10 | sing | 1.32Å | 1.38Å | Aromatic |
| C12 | C11 | doub | 1.41Å | 1.44Å | Aromatic |
| C14 | N4 | sing | 1.37Å | 1.36Å | Aromatic |
| C10 | N3 | doub | 1.32Å | 1.33Å | Aromatic |
| C11 | N4 | sing | 1.37Å | 1.38Å | Aromatic |
| C11 | N3 | sing | 1.33Å | 1.34Å | Aromatic |
| C3 | H6 | sing | 1.09Å | 1.10Å | |
| C3 | H7 | sing | 1.09Å | 1.10Å | |
| C3 | H5 | sing | 1.09Å | 1.10Å | |
| C6 | H11 | sing | 1.09Å | 1.10Å | |
| C6 | H12 | sing | 1.09Å | 1.10Å | |
| C14 | H19 | sing | 1.08Å | 1.08Å | |
| C1 | H1 | sing | 1.09Å | 1.10Å | |
| C1 | H3 | sing | 1.09Å | 1.10Å | |
| C1 | H2 | sing | 1.09Å | 1.10Å | |
| C10 | H17 | sing | 1.08Å | 1.08Å | |
| C13 | H18 | sing | 1.08Å | 1.08Å | |
| C15 | H22 | sing | 1.09Å | 1.10Å | |
| C15 | H21 | sing | 1.09Å | 1.10Å | |
| C2 | H4 | sing | 1.09Å | 1.10Å | |
| C5 | H9 | sing | 1.09Å | 1.10Å | |
| C5 | H8 | sing | 1.09Å | 1.10Å | |
| C7 | H13 | sing | 1.09Å | 1.10Å | |
| C7 | H14 | sing | 1.09Å | 1.10Å | |
| C8 | H16 | sing | 1.09Å | 1.10Å | |
| C8 | H15 | sing | 1.09Å | 1.10Å | |
| N4 | H20 | sing | 0.97Å | 1.00Å | |
| O1 | H10 | sing | 0.97Å | 0.95Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C3 | C2 | C1 | 109.5° | 109.5° |
| C3 | C2 | C4 | 111.3° | 109.4° |
| C2 | C3 | H6 | 109.5° | 109.5° |
| C2 | C3 | H7 | 109.4° | 109.5° |
| C2 | C3 | H5 | 109.5° | 109.4° |
| C3 | C2 | H4 | 108.1° | 109.4° |
| C1 | C2 | C4 | 112.5° | 109.5° |
| C2 | C1 | H1 | 109.5° | 109.4° |
| C2 | C1 | H3 | 109.5° | 109.5° |
| C2 | C1 | H2 | 109.5° | 109.5° |
| C1 | C2 | H4 | 108.0° | 109.5° |
| C7 | C6 | C4 | 113.6° | 109.1° |
| C6 | C7 | C8 | 113.1° | 109.3° |
| C7 | C6 | H11 | 108.4° | 109.5° |
| C7 | C6 | H12 | 108.4° | 109.5° |
| C6 | C7 | H13 | 108.5° | 109.5° |
| C6 | C7 | H14 | 108.6° | 109.5° |
| C6 | C4 | C2 | 111.3° | 109.5° |
| C6 | C4 | C15 | 106.3° | 109.3° |
| C6 | C4 | C5 | 109.4° | 109.5° |
| C4 | C6 | H11 | 108.4° | 109.5° |
| C4 | C6 | H12 | 108.4° | 109.6° |
| C2 | C4 | C15 | 110.6° | 109.6° |
| C2 | C4 | C5 | 109.9° | 109.5° |
| C4 | C2 | H4 | 107.2° | 109.5° |
| C7 | C8 | N1 | 112.0° | 109.5° |
| C8 | C7 | H13 | 108.6° | 109.5° |
| C8 | C7 | H14 | 108.5° | 109.5° |
| C7 | C8 | H16 | 108.8° | 109.5° |
| C7 | C8 | H15 | 108.8° | 109.5° |
| C15 | C4 | C5 | 109.3° | 109.5° |
| C4 | C15 | N1 | 114.2° | 109.5° |
| C4 | C15 | H22 | 108.3° | 109.5° |
| C4 | C15 | H21 | 108.3° | 109.4° |
| C4 | C5 | O1 | 110.5° | 109.5° |
| C4 | C5 | H9 | 109.2° | 109.5° |
| C4 | C5 | H8 | 109.2° | 109.5° |
| C8 | N1 | C15 | 115.2° | 111.2° |
| C8 | N1 | C9 | 121.5° | 111.0° |
| N1 | C8 | H16 | 108.8° | 109.5° |
| N1 | C8 | H15 | 108.8° | 109.4° |
| C15 | N1 | C9 | 121.2° | 111.0° |
| N1 | C15 | H22 | 108.3° | 109.4° |
| N1 | C15 | H21 | 108.3° | 109.5° |
| O1 | C5 | H9 | 109.2° | 109.5° |
| O1 | C5 | H8 | 109.2° | 109.5° |
| C5 | O1 | H10 | 109.5° | 114.0° |
| N1 | C9 | N2 | 116.3° | 120.8° |
| N1 | C9 | C12 | 125.0° | 120.9° |
| N2 | C9 | C12 | 118.6° | 118.3° |
| C9 | N2 | C10 | 121.0° | 121.0° |
| C9 | C12 | C13 | 142.1° | 135.1° |
| C9 | C12 | C11 | 113.5° | 118.7° |
| C12 | C13 | C14 | 108.0° | 106.8° |
| C13 | C12 | C11 | 104.5° | 106.2° |
| C12 | C13 | H18 | 126.0° | 126.6° |
| C13 | C14 | N4 | 107.9° | 109.8° |
| C13 | C14 | H19 | 126.1° | 125.1° |
| C14 | C13 | H18 | 126.0° | 126.6° |
| N2 | C10 | N3 | 125.0° | 122.7° |
| N2 | C10 | H17 | 117.5° | 118.7° |
| C12 | C11 | N4 | 108.4° | 107.1° |
| C12 | C11 | N3 | 127.7° | 118.6° |
| C14 | N4 | C11 | 111.3° | 110.0° |
| N4 | C14 | H19 | 126.1° | 125.1° |
| C14 | N4 | H20 | 124.3° | 125.0° |
| C10 | N3 | C11 | 114.2° | 120.7° |
| N3 | C10 | H17 | 117.5° | 118.6° |
| N4 | C11 | N3 | 124.0° | 134.3° |
| C11 | N4 | H20 | 124.4° | 125.0° |
| H6 | C3 | H7 | 109.5° | 109.4° |
| H6 | C3 | H5 | 109.5° | 109.4° |
| H7 | C3 | H5 | 109.5° | 109.5° |
| H11 | C6 | H12 | 109.5° | 109.6° |
| H1 | C1 | H3 | 109.5° | 109.4° |
| H1 | C1 | H2 | 109.5° | 109.5° |
| H3 | C1 | H2 | 109.5° | 109.5° |
| H22 | C15 | H21 | 109.5° | 109.5° |
| H9 | C5 | H8 | 109.4° | 109.5° |
| H13 | C7 | H14 | 109.4° | 109.5° |
| H16 | C8 | H15 | 109.5° | 109.4° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C3 | C2 | C1 | C4 | 124.4° | 120.0° |
| C3 | C2 | C1 | H4 | 117.6° | 120.0° |
| C3 | C2 | C4 | C6 | 47.5° | 177.3° |
| C3 | C2 | C4 | H4 | 118.1° | 119.9° |
| C3 | C2 | C4 | C15 | 165.4° | 62.8° |
| C3 | C2 | C4 | C5 | 73.9° | 57.3° |
| C2 | C3 | H6 | H7 | 120.0° | 120.0° |
| C2 | C3 | H6 | H5 | 120.0° | 119.9° |
| C2 | C3 | H7 | H5 | 120.0° | 120.0° |
| C3 | C2 | C1 | H1 | 180.0° | 55.5° |
| C3 | C2 | C1 | H3 | 60.0° | 64.4° |
| C3 | C2 | C1 | H2 | 60.0° | 175.6° |
| C1 | C2 | C4 | C6 | 75.8° | 57.3° |
| C1 | C2 | C4 | H4 | 118.6° | 120.0° |
| C1 | C2 | C4 | C15 | 42.0° | 177.1° |
| C1 | C2 | C4 | C5 | 162.8° | 62.8° |
| C1 | C2 | C3 | H6 | 180.0° | 60.0° |
| C1 | C2 | C3 | H7 | 60.0° | 180.0° |
| C1 | C2 | C3 | H5 | 60.0° | 60.0° |
| C2 | C1 | H1 | H3 | 120.0° | 120.0° |
| C2 | C1 | H1 | H2 | 120.0° | 120.0° |
| C2 | C1 | H3 | H2 | 120.0° | 120.0° |
| C7 | C6 | C4 | H11 | 120.6° | 119.9° |
| C7 | C6 | C4 | H12 | 120.6° | 119.9° |
| C7 | C6 | C4 | C2 | 173.5° | 62.3° |
| C6 | C7 | C8 | H13 | 120.6° | 120.0° |
| C6 | C7 | C8 | H14 | 120.6° | 119.9° |
| C7 | C6 | C4 | C15 | 53.0° | 57.7° |
| C7 | C6 | C4 | C5 | 64.9° | 177.6° |
| C6 | C7 | C8 | N1 | 44.8° | 59.1° |
| C7 | C6 | H11 | H12 | 118.1° | 120.1° |
| C6 | C7 | H13 | H14 | 118.4° | 120.1° |
| C6 | C7 | C8 | H16 | 75.6° | 179.2° |
| C6 | C7 | C8 | H15 | 165.1° | 60.8° |
| C6 | C4 | C2 | C15 | 117.9° | 119.8° |
| C6 | C4 | C2 | C5 | 121.4° | 120.1° |
| C4 | C6 | C7 | C8 | 49.5° | 57.7° |
| C6 | C4 | C15 | C5 | 118.0° | 119.9° |
| C6 | C4 | C15 | N1 | 56.8° | 59.2° |
| C6 | C4 | C5 | O1 | 169.8° | 60.0° |
| C4 | C6 | H11 | H12 | 118.1° | 120.2° |
| C6 | C4 | C15 | H22 | 177.5° | 60.8° |
| C6 | C4 | C15 | H21 | 64.0° | 179.2° |
| C6 | C4 | C2 | H4 | 165.6° | 62.8° |
| C6 | C4 | C5 | H9 | 49.6° | 60.0° |
| C6 | C4 | C5 | H8 | 70.1° | 180.0° |
| C4 | C6 | C7 | H13 | 170.1° | 62.3° |
| C4 | C6 | C7 | H14 | 71.0° | 177.6° |
| C2 | C4 | C15 | C5 | 121.1° | 120.1° |
| C2 | C4 | C15 | N1 | 177.7° | 60.8° |
| C2 | C4 | C5 | O1 | 67.7° | 179.9° |
| C4 | C2 | C3 | H6 | 54.9° | 180.0° |
| C4 | C2 | C3 | H7 | 65.0° | 60.0° |
| C4 | C2 | C3 | H5 | 175.0° | 60.1° |
| C2 | C4 | C6 | H11 | 65.9° | 57.6° |
| C2 | C4 | C6 | H12 | 52.8° | 177.8° |
| C4 | C2 | C1 | H1 | 55.7° | 175.5° |
| C4 | C2 | C1 | H3 | 175.7° | 55.6° |
| C4 | C2 | C1 | H2 | 64.3° | 64.4° |
| C2 | C4 | C15 | H22 | 61.6° | 179.3° |
| C2 | C4 | C15 | H21 | 57.0° | 59.2° |
| C2 | C4 | C5 | H9 | 172.1° | 60.1° |
| C2 | C4 | C5 | H8 | 52.4° | 59.9° |
| C7 | C8 | N1 | H16 | 120.4° | 120.1° |
| C7 | C8 | N1 | H15 | 120.4° | 120.0° |
| C7 | C8 | N1 | C15 | 49.0° | 61.7° |
| C7 | C8 | N1 | C9 | 114.7° | 174.2° |
| C8 | C7 | C6 | H11 | 170.1° | 177.5° |
| C8 | C7 | C6 | H12 | 71.1° | 62.3° |
| C8 | C7 | H13 | H14 | 118.3° | 120.1° |
| C7 | C8 | H16 | H15 | 118.9° | 120.0° |
| C4 | C15 | N1 | C8 | 57.6° | 61.7° |
| C4 | C15 | N1 | H22 | 120.7° | 120.0° |
| C4 | C15 | N1 | H21 | 120.7° | 119.9° |
| C15 | C4 | C5 | O1 | 53.8° | 59.8° |
| C4 | C15 | N1 | C9 | 106.1° | 174.1° |
| C15 | C4 | C6 | H11 | 173.6° | 177.6° |
| C15 | C4 | C6 | H12 | 67.6° | 62.2° |
| C4 | C15 | H22 | H21 | 117.8° | 120.0° |
| C15 | C4 | C2 | H4 | 76.5° | 57.1° |
| C15 | C4 | C5 | H9 | 66.4° | 179.8° |
| C15 | C4 | C5 | H8 | 174.0° | 60.2° |
| C5 | C4 | C15 | N1 | 61.2° | 179.1° |
| C4 | C5 | O1 | H9 | 120.2° | 120.0° |
| C4 | C5 | O1 | H8 | 120.2° | 120.0° |
| C5 | C4 | C6 | H11 | 55.7° | 62.5° |
| C5 | C4 | C6 | H12 | 174.5° | 57.7° |
| C5 | C4 | C15 | H22 | 59.5° | 59.1° |
| C5 | C4 | C15 | H21 | 178.1° | 60.9° |
| C5 | C4 | C2 | H4 | 44.2° | 177.2° |
| C4 | C5 | H9 | H8 | 119.5° | 120.0° |
| C4 | C5 | O1 | H10 | 180.0° | 180.0° |
| C8 | N1 | C15 | C9 | 163.7° | 124.1° |
| C8 | N1 | C9 | N2 | 155.2° | 124.3° |
| C8 | N1 | C9 | C12 | 26.2° | 55.8° |
| C8 | N1 | C15 | H22 | 178.3° | 58.3° |
| C8 | N1 | C15 | H21 | 63.1° | 178.3° |
| N1 | C8 | C7 | H13 | 165.3° | 60.9° |
| N1 | C8 | C7 | H14 | 75.8° | 179.1° |
| N1 | C8 | H16 | H15 | 118.9° | 119.9° |
| C15 | N1 | C9 | N2 | 7.5° | 0.0° |
| C15 | N1 | C9 | C12 | 171.1° | 180.0° |
| N1 | C15 | H22 | H21 | 117.9° | 120.0° |
| C15 | N1 | C8 | H16 | 71.4° | 178.2° |
| C15 | N1 | C8 | H15 | 169.3° | 58.3° |
| O1 | C5 | H9 | H8 | 119.5° | 120.0° |
| N1 | C9 | N2 | C12 | 178.7° | 179.9° |
| N1 | C9 | C12 | C13 | 0.5° | 0.0° |
| N1 | C9 | N2 | C10 | 180.0° | 180.0° |
| N1 | C9 | C12 | C11 | 179.3° | 180.0° |
| C9 | N1 | C15 | H22 | 14.6° | 65.8° |
| C9 | N1 | C15 | H21 | 133.2° | 54.2° |
| C9 | N1 | C8 | H16 | 125.0° | 54.1° |
| C9 | N1 | C8 | H15 | 5.7° | 65.8° |
| N2 | C9 | C12 | C13 | 178.0° | 179.9° |
| N2 | C9 | C12 | C11 | 0.7° | 0.1° |
| C9 | N2 | C10 | N3 | 1.1° | 0.1° |
| C9 | N2 | C10 | H17 | 178.9° | 180.0° |
| C9 | C12 | C13 | C11 | 178.8° | 180.0° |
| C9 | C12 | C13 | C14 | 179.8° | 180.0° |
| C12 | C9 | N2 | C10 | 1.3° | 0.1° |
| C9 | C12 | C11 | N4 | 179.8° | 180.0° |
| C9 | C12 | C11 | N3 | 0.1° | 0.0° |
| C9 | C12 | C13 | H18 | 0.3° | 0.1° |
| C12 | C13 | C14 | H18 | 180.0° | 180.0° |
| C12 | C13 | C14 | N4 | 1.0° | 0.0° |
| C13 | C12 | C11 | N4 | 0.6° | 0.0° |
| C13 | C12 | C11 | N3 | 179.3° | 180.0° |
| C12 | C13 | C14 | H19 | 179.0° | 180.0° |
| C14 | C13 | C12 | C11 | 1.0° | 0.0° |
| C13 | C14 | N4 | H19 | 180.0° | 179.9° |
| C13 | C14 | N4 | C11 | 0.6° | 0.0° |
| C13 | C14 | N4 | H20 | 179.4° | 180.0° |
| N2 | C10 | N3 | H17 | 180.0° | 180.0° |
| N2 | C10 | N3 | C11 | 0.3° | 0.0° |
| C12 | C11 | N4 | C14 | 0.0° | 0.0° |
| C12 | C11 | N3 | C10 | 0.3° | 0.0° |
| C12 | C11 | N4 | N3 | 179.9° | 179.9° |
| C11 | C12 | C13 | H18 | 179.0° | 180.0° |
| C12 | C11 | N4 | H20 | 180.0° | 180.0° |
| C14 | N4 | C11 | H20 | 180.0° | 180.0° |
| C14 | N4 | C11 | N3 | 179.9° | 180.0° |
| N4 | C14 | C13 | H18 | 179.0° | 180.0° |
| C10 | N3 | C11 | N4 | 179.6° | 179.9° |
| C11 | N4 | C14 | H19 | 179.4° | 180.0° |
| C11 | N3 | C10 | H17 | 179.7° | 180.0° |
| N3 | C11 | N4 | H20 | 0.1° | 0.1° |
| H6 | C3 | H7 | H5 | 120.0° | 120.0° |
| H6 | C3 | C2 | H4 | 62.5° | 60.1° |
| H7 | C3 | C2 | H4 | 177.5° | 59.9° |
| H5 | C3 | C2 | H4 | 57.5° | 180.0° |
| H11 | C6 | C7 | H13 | 69.3° | 57.5° |
| H11 | C6 | C7 | H14 | 49.6° | 62.5° |
| H12 | C6 | C7 | H13 | 49.5° | 177.7° |
| H12 | C6 | C7 | H14 | 168.4° | 57.6° |
| H19 | C14 | C13 | H18 | 1.0° | 0.1° |
| H19 | C14 | N4 | H20 | 0.6° | 0.1° |
| H1 | C1 | H3 | H2 | 120.0° | 120.0° |
| H1 | C1 | C2 | H4 | 62.4° | 64.5° |
| H3 | C1 | C2 | H4 | 57.6° | 175.6° |
| H2 | C1 | C2 | H4 | 177.6° | 55.6° |
| H9 | C5 | O1 | H10 | 59.8° | 60.0° |
| H8 | C5 | O1 | H10 | 59.9° | 60.0° |
| H13 | C7 | C8 | H16 | 44.9° | 59.2° |
| H13 | C7 | C8 | H15 | 74.3° | 179.2° |
| H14 | C7 | C8 | H16 | 163.8° | 60.9° |
| H14 | C7 | C8 | H15 | 44.6° | 59.1° |
