A1BJY
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C10 | C9 | sing | 1.55Å | 1.52Å | |
| C10 | C11 | sing | 1.54Å | 1.53Å | |
| C9 | C8 | sing | 1.55Å | 1.52Å | |
| C13 | C11 | sing | 1.53Å | 1.53Å | |
| C11 | C12 | sing | 1.53Å | 1.51Å | |
| C11 | C7 | sing | 1.54Å | 1.54Å | |
| C8 | C7 | sing | 1.54Å | 1.52Å | |
| C7 | N1 | sing | 1.46Å | 1.45Å | |
| N1 | C6 | sing | 1.38Å | 1.36Å | |
| C4 | C3 | sing | 1.51Å | 1.44Å | |
| C6 | N2 | doub | 1.33Å | 1.37Å | Aromatic |
| C6 | C5 | sing | 1.40Å | 1.42Å | Aromatic |
| C3 | C5 | sing | 1.46Å | 1.42Å | Aromatic |
| C3 | C2 | doub | 1.34Å | 1.39Å | Aromatic |
| N2 | C14 | sing | 1.32Å | 1.35Å | Aromatic |
| C5 | C15 | doub | 1.41Å | 1.40Å | Aromatic |
| C2 | C1 | sing | 1.51Å | 1.48Å | |
| C2 | N4 | sing | 1.37Å | 1.39Å | Aromatic |
| C14 | N3 | doub | 1.32Å | 1.33Å | Aromatic |
| C15 | N3 | sing | 1.33Å | 1.35Å | Aromatic |
| C15 | N4 | sing | 1.37Å | 1.37Å | Aromatic |
| C9 | H12 | sing | 1.09Å | 1.10Å | |
| C9 | H11 | sing | 1.09Å | 1.10Å | |
| C12 | H15 | sing | 1.09Å | 1.10Å | |
| C12 | H16 | sing | 1.09Å | 1.10Å | |
| C12 | H17 | sing | 1.09Å | 1.10Å | |
| C14 | H21 | sing | 1.08Å | 1.08Å | |
| C1 | H3 | sing | 1.09Å | 1.10Å | |
| C1 | H2 | sing | 1.09Å | 1.10Å | |
| C1 | H4 | sing | 1.09Å | 1.10Å | |
| C10 | H14 | sing | 1.09Å | 1.10Å | |
| C10 | H13 | sing | 1.09Å | 1.10Å | |
| C13 | H19 | sing | 1.09Å | 1.10Å | |
| C13 | H20 | sing | 1.09Å | 1.10Å | |
| C13 | H18 | sing | 1.09Å | 1.10Å | |
| C4 | H7 | sing | 1.09Å | 1.10Å | |
| C4 | H6 | sing | 1.09Å | 1.10Å | |
| C4 | H5 | sing | 1.09Å | 1.10Å | |
| C7 | H1 | sing | 1.09Å | 1.10Å | |
| C8 | H10 | sing | 1.09Å | 1.10Å | |
| C8 | H9 | sing | 1.09Å | 1.10Å | |
| N1 | H8 | sing | 0.97Å | 1.00Å | |
| N4 | H22 | sing | 0.97Å | 1.00Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C9 | C10 | C11 | 106.0° | 104.2° |
| C10 | C9 | C8 | 106.2° | 102.7° |
| C10 | C9 | H12 | 110.3° | 110.8° |
| C10 | C9 | H11 | 110.3° | 110.9° |
| C9 | C10 | H14 | 110.3° | 110.5° |
| C9 | C10 | H13 | 110.3° | 110.5° |
| C10 | C11 | C13 | 108.9° | 110.0° |
| C10 | C11 | C12 | 110.3° | 110.0° |
| C10 | C11 | C7 | 103.8° | 106.6° |
| C11 | C10 | H14 | 110.3° | 110.5° |
| C11 | C10 | H13 | 110.3° | 110.5° |
| C9 | C8 | C7 | 107.6° | 104.2° |
| C8 | C9 | H12 | 110.3° | 110.8° |
| C8 | C9 | H11 | 110.3° | 110.7° |
| C9 | C8 | H10 | 109.9° | 110.5° |
| C9 | C8 | H9 | 109.9° | 110.5° |
| C13 | C11 | C12 | 110.2° | 110.0° |
| C13 | C11 | C7 | 111.2° | 110.1° |
| C11 | C13 | H19 | 109.5° | 109.5° |
| C11 | C13 | H20 | 109.5° | 109.5° |
| C11 | C13 | H18 | 109.5° | 109.5° |
| C12 | C11 | C7 | 112.3° | 110.0° |
| C11 | C12 | H15 | 109.5° | 109.4° |
| C11 | C12 | H16 | 109.5° | 109.5° |
| C11 | C12 | H17 | 109.5° | 109.5° |
| C11 | C7 | C8 | 103.2° | 106.6° |
| C11 | C7 | N1 | 115.7° | 110.0° |
| C11 | C7 | H1 | 109.2° | 110.0° |
| C8 | C7 | N1 | 108.7° | 110.0° |
| C8 | C7 | H1 | 109.4° | 110.1° |
| C7 | C8 | H10 | 110.0° | 110.5° |
| C7 | C8 | H9 | 109.9° | 110.5° |
| C7 | N1 | C6 | 124.3° | 120.0° |
| N1 | C7 | H1 | 110.3° | 110.1° |
| C7 | N1 | H8 | 105.6° | 120.0° |
| N1 | C6 | N2 | 116.0° | 120.9° |
| N1 | C6 | C5 | 122.5° | 120.8° |
| C6 | N1 | H8 | 105.7° | 120.0° |
| C4 | C3 | C5 | 127.5° | 126.6° |
| C4 | C3 | C2 | 123.7° | 126.6° |
| C3 | C4 | H7 | 109.5° | 109.4° |
| C3 | C4 | H6 | 109.5° | 109.5° |
| C3 | C4 | H5 | 109.5° | 109.5° |
| N2 | C6 | C5 | 121.5° | 118.3° |
| C6 | N2 | C14 | 116.7° | 121.1° |
| C6 | C5 | C3 | 141.5° | 135.1° |
| C6 | C5 | C15 | 113.6° | 118.6° |
| C5 | C3 | C2 | 108.8° | 106.8° |
| C3 | C5 | C15 | 104.9° | 106.2° |
| C3 | C2 | C1 | 135.5° | 125.1° |
| C3 | C2 | N4 | 108.1° | 109.8° |
| N2 | C14 | N3 | 127.5° | 122.7° |
| N2 | C14 | H21 | 116.2° | 118.7° |
| C5 | C15 | N3 | 126.7° | 118.6° |
| C5 | C15 | N4 | 110.3° | 107.1° |
| C1 | C2 | N4 | 116.4° | 125.1° |
| C2 | C1 | H3 | 109.5° | 109.5° |
| C2 | C1 | H2 | 109.5° | 109.5° |
| C2 | C1 | H4 | 109.5° | 109.5° |
| C2 | N4 | C15 | 108.0° | 110.0° |
| C2 | N4 | H22 | 126.0° | 125.0° |
| C14 | N3 | C15 | 114.0° | 120.7° |
| N3 | C14 | H21 | 116.2° | 118.7° |
| N3 | C15 | N4 | 123.0° | 134.3° |
| C15 | N4 | H22 | 126.0° | 125.0° |
| H12 | C9 | H11 | 109.5° | 110.7° |
| H15 | C12 | H16 | 109.5° | 109.5° |
| H15 | C12 | H17 | 109.5° | 109.5° |
| H16 | C12 | H17 | 109.5° | 109.4° |
| H3 | C1 | H2 | 109.5° | 109.5° |
| H3 | C1 | H4 | 109.5° | 109.4° |
| H2 | C1 | H4 | 109.4° | 109.5° |
| H14 | C10 | H13 | 109.5° | 110.5° |
| H19 | C13 | H20 | 109.5° | 109.4° |
| H19 | C13 | H18 | 109.5° | 109.5° |
| H20 | C13 | H18 | 109.5° | 109.4° |
| H7 | C4 | H6 | 109.5° | 109.5° |
| H7 | C4 | H5 | 109.5° | 109.4° |
| H6 | C4 | H5 | 109.4° | 109.5° |
| H10 | C8 | H9 | 109.5° | 110.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C9 | C10 | C11 | H14 | 119.5° | 118.7° |
| C9 | C10 | C11 | H13 | 119.4° | 118.7° |
| C10 | C9 | C8 | H12 | 119.5° | 118.3° |
| C10 | C9 | C8 | H11 | 119.5° | 118.5° |
| C9 | C10 | C11 | C13 | 87.5° | 143.0° |
| C9 | C10 | C11 | C12 | 151.5° | 95.7° |
| C9 | C10 | C11 | C7 | 31.0° | 23.6° |
| C10 | C9 | C8 | C7 | 9.5° | 38.0° |
| C10 | C9 | H12 | H11 | 121.5° | 123.5° |
| C9 | C10 | H14 | H13 | 121.6° | 122.6° |
| C10 | C9 | C8 | H10 | 129.3° | 156.7° |
| C10 | C9 | C8 | H9 | 110.2° | 80.7° |
| C11 | C10 | C9 | C8 | 13.5° | 38.0° |
| C10 | C11 | C13 | C12 | 121.0° | 121.4° |
| C10 | C11 | C13 | C7 | 113.8° | 117.2° |
| C10 | C11 | C12 | C7 | 115.2° | 117.2° |
| C10 | C11 | C7 | C8 | 36.3° | 0.0° |
| C10 | C11 | C7 | N1 | 154.9° | 119.2° |
| C11 | C10 | C9 | H12 | 133.0° | 80.4° |
| C11 | C10 | C9 | H11 | 106.0° | 156.3° |
| C10 | C11 | C12 | H15 | 180.0° | 58.6° |
| C10 | C11 | C12 | H16 | 60.0° | 178.6° |
| C10 | C11 | C12 | H17 | 60.0° | 61.4° |
| C11 | C10 | H14 | H13 | 121.6° | 122.6° |
| C10 | C11 | C13 | H19 | 180.0° | 61.5° |
| C10 | C11 | C13 | H20 | 60.0° | 178.5° |
| C10 | C11 | C13 | H18 | 60.0° | 58.6° |
| C10 | C11 | C7 | H1 | 80.1° | 119.3° |
| C9 | C8 | C7 | C11 | 28.6° | 23.6° |
| C9 | C8 | C7 | H10 | 119.7° | 118.7° |
| C9 | C8 | C7 | H9 | 119.7° | 118.7° |
| C9 | C8 | C7 | N1 | 151.9° | 142.9° |
| C8 | C9 | H12 | H11 | 121.5° | 123.2° |
| C8 | C9 | C10 | H14 | 132.9° | 80.7° |
| C8 | C9 | C10 | H13 | 105.9° | 156.6° |
| C9 | C8 | C7 | H1 | 87.6° | 95.6° |
| C9 | C8 | H10 | H9 | 120.8° | 122.6° |
| C13 | C11 | C12 | C7 | 124.5° | 121.4° |
| C13 | C11 | C7 | C8 | 80.7° | 119.3° |
| C13 | C11 | C7 | N1 | 37.9° | 0.1° |
| C13 | C11 | C12 | H15 | 59.8° | 179.9° |
| C13 | C11 | C12 | H16 | 60.3° | 60.1° |
| C13 | C11 | C12 | H17 | 179.7° | 59.9° |
| C13 | C11 | C10 | H14 | 32.0° | 24.3° |
| C13 | C11 | C10 | H13 | 153.1° | 98.4° |
| C11 | C13 | H19 | H20 | 120.0° | 120.0° |
| C11 | C13 | H19 | H18 | 120.0° | 120.1° |
| C11 | C13 | H20 | H18 | 120.0° | 120.0° |
| C13 | C11 | C7 | H1 | 163.0° | 121.4° |
| C12 | C11 | C7 | C8 | 155.4° | 119.3° |
| C12 | C11 | C7 | N1 | 86.0° | 121.5° |
| C11 | C12 | H15 | H16 | 120.0° | 120.0° |
| C11 | C12 | H15 | H17 | 120.0° | 120.0° |
| C11 | C12 | H16 | H17 | 120.0° | 120.0° |
| C12 | C11 | C10 | H14 | 89.0° | 145.6° |
| C12 | C11 | C10 | H13 | 32.1° | 23.0° |
| C12 | C11 | C13 | H19 | 58.9° | 59.9° |
| C12 | C11 | C13 | H20 | 179.0° | 60.1° |
| C12 | C11 | C13 | H18 | 61.1° | 179.9° |
| C12 | C11 | C7 | H1 | 39.0° | 0.0° |
| C11 | C7 | C8 | N1 | 123.3° | 119.3° |
| C11 | C7 | C8 | H1 | 116.2° | 119.3° |
| C11 | C7 | N1 | H1 | 124.5° | 121.4° |
| C11 | C7 | N1 | C6 | 141.4° | 155.0° |
| C7 | C11 | C12 | H15 | 64.8° | 58.7° |
| C7 | C11 | C12 | H16 | 175.2° | 61.4° |
| C7 | C11 | C12 | H17 | 55.2° | 178.6° |
| C7 | C11 | C10 | H14 | 150.5° | 95.1° |
| C7 | C11 | C10 | H13 | 88.4° | 142.3° |
| C7 | C11 | C13 | H19 | 66.2° | 178.7° |
| C7 | C11 | C13 | H20 | 53.8° | 61.3° |
| C7 | C11 | C13 | H18 | 173.8° | 58.6° |
| C11 | C7 | C8 | H10 | 148.3° | 142.3° |
| C11 | C7 | C8 | H9 | 91.2° | 95.1° |
| C11 | C7 | N1 | H8 | 96.6° | 25.0° |
| C8 | C7 | N1 | H1 | 120.0° | 121.5° |
| C8 | C7 | N1 | C6 | 103.1° | 87.9° |
| C7 | C8 | C9 | H12 | 109.9° | 80.4° |
| C7 | C8 | C9 | H11 | 129.0° | 156.5° |
| C7 | C8 | H10 | H9 | 120.9° | 122.6° |
| C8 | C7 | N1 | H8 | 18.9° | 92.2° |
| C7 | N1 | C6 | H8 | 122.0° | 180.0° |
| C7 | N1 | C6 | N2 | 14.5° | 0.0° |
| C7 | N1 | C6 | C5 | 165.4° | 180.0° |
| N1 | C7 | C8 | H10 | 88.4° | 98.4° |
| N1 | C7 | C8 | H9 | 32.2° | 24.2° |
| N1 | C6 | N2 | C5 | 180.0° | 180.0° |
| N1 | C6 | C5 | C3 | 0.7° | 0.0° |
| N1 | C6 | N2 | C14 | 179.8° | 180.0° |
| N1 | C6 | C5 | C15 | 179.9° | 180.0° |
| C6 | N1 | C7 | H1 | 16.8° | 33.6° |
| C4 | C3 | C5 | C6 | 1.1° | 0.1° |
| C4 | C3 | C5 | C2 | 179.4° | 179.9° |
| C4 | C3 | C5 | C15 | 179.6° | 179.9° |
| C4 | C3 | C2 | C1 | 0.1° | 0.1° |
| C4 | C3 | C2 | N4 | 179.4° | 180.0° |
| C3 | C4 | H7 | H6 | 120.0° | 120.0° |
| C3 | C4 | H7 | H5 | 120.0° | 120.0° |
| C3 | C4 | H6 | H5 | 120.0° | 120.0° |
| N2 | C6 | C5 | C3 | 179.3° | 179.9° |
| N2 | C6 | C5 | C15 | 0.1° | 0.0° |
| C6 | N2 | C14 | N3 | 0.3° | 0.1° |
| C6 | N2 | C14 | H21 | 179.7° | 180.0° |
| N2 | C6 | N1 | H8 | 107.5° | 180.0° |
| C6 | C5 | C3 | C15 | 179.3° | 180.0° |
| C6 | C5 | C3 | C2 | 179.4° | 180.0° |
| C5 | C6 | N2 | C14 | 0.2° | 0.0° |
| C6 | C5 | C15 | N3 | 0.1° | 0.1° |
| C6 | C5 | C15 | N4 | 179.8° | 179.9° |
| C5 | C6 | N1 | H8 | 72.5° | 0.0° |
| C5 | C3 | C2 | C1 | 179.5° | 180.0° |
| C5 | C3 | C2 | N4 | 0.0° | 0.1° |
| C3 | C5 | C15 | N3 | 179.6° | 179.9° |
| C3 | C5 | C15 | N4 | 0.3° | 0.0° |
| C5 | C3 | C4 | H7 | 90.4° | 90.1° |
| C5 | C3 | C4 | H6 | 149.6° | 150.0° |
| C5 | C3 | C4 | H5 | 29.7° | 29.9° |
| C2 | C3 | C5 | C15 | 0.2° | 0.0° |
| C3 | C2 | C1 | N4 | 179.5° | 180.0° |
| C3 | C2 | N4 | C15 | 0.2° | 0.1° |
| C3 | C2 | C1 | H3 | 90.3° | 90.0° |
| C3 | C2 | C1 | H2 | 149.6° | 150.0° |
| C3 | C2 | C1 | H4 | 29.7° | 30.0° |
| C2 | C3 | C4 | H7 | 90.3° | 90.1° |
| C2 | C3 | C4 | H6 | 29.7° | 29.9° |
| C2 | C3 | C4 | H5 | 149.7° | 150.0° |
| C3 | C2 | N4 | H22 | 179.8° | 180.0° |
| N2 | C14 | N3 | H21 | 180.0° | 179.9° |
| N2 | C14 | N3 | C15 | 0.3° | 0.1° |
| C5 | C15 | N4 | C2 | 0.3° | 0.1° |
| C5 | C15 | N3 | C14 | 0.2° | 0.1° |
| C5 | C15 | N3 | N4 | 179.8° | 179.9° |
| C5 | C15 | N4 | H22 | 179.7° | 180.0° |
| C1 | C2 | N4 | C15 | 179.8° | 179.9° |
| C2 | C1 | H3 | H2 | 120.0° | 120.0° |
| C2 | C1 | H3 | H4 | 120.0° | 120.0° |
| C2 | C1 | H2 | H4 | 120.0° | 120.1° |
| C1 | C2 | N4 | H22 | 0.2° | 0.0° |
| C2 | N4 | C15 | N3 | 179.6° | 179.9° |
| C2 | N4 | C15 | H22 | 180.0° | 179.9° |
| N4 | C2 | C1 | H3 | 90.2° | 90.0° |
| N4 | C2 | C1 | H2 | 29.9° | 30.0° |
| N4 | C2 | C1 | H4 | 149.8° | 150.1° |
| C14 | N3 | C15 | N4 | 179.7° | 179.9° |
| C15 | N3 | C14 | H21 | 179.7° | 180.0° |
| N3 | C15 | N4 | H22 | 0.4° | 0.1° |
| H12 | C9 | C10 | H14 | 107.6° | 160.9° |
| H12 | C9 | C10 | H13 | 13.5° | 38.3° |
| H12 | C9 | C8 | H10 | 9.8° | 38.3° |
| H12 | C9 | C8 | H9 | 130.3° | 160.9° |
| H11 | C9 | C10 | H14 | 13.5° | 37.6° |
| H11 | C9 | C10 | H13 | 134.6° | 85.0° |
| H11 | C9 | C8 | H10 | 111.3° | 84.9° |
| H11 | C9 | C8 | H9 | 9.3° | 37.8° |
| H15 | C12 | H16 | H17 | 120.0° | 120.0° |
| H3 | C1 | H2 | H4 | 120.0° | 119.9° |
| H19 | C13 | H20 | H18 | 120.0° | 119.9° |
| H7 | C4 | H6 | H5 | 120.0° | 120.0° |
| H1 | C7 | C8 | H10 | 32.1° | 23.0° |
| H1 | C7 | C8 | H9 | 152.7° | 145.7° |
| H1 | C7 | N1 | H8 | 138.9° | 146.4° |
