9AE
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C9 | C2 | sing | 1.53Å | 1.54Å | |
| C2 | N1 | sing | 1.47Å | 1.48Å | |
| C2 | C3 | sing | 1.53Å | 1.53Å | |
| C11 | C10 | sing | 1.53Å | 1.52Å | |
| C7 | C6 | sing | 1.53Å | 1.53Å | |
| N1 | C10 | sing | 1.47Å | 1.48Å | |
| C3 | C4 | sing | 1.53Å | 1.52Å | |
| C4 | C5 | sing | 1.53Å | 1.53Å | |
| C6 | C5 | sing | 1.53Å | 1.53Å | |
| C6 | C8 | sing | 1.53Å | 1.53Å | |
| C10 | C12 | sing | 1.53Å | 1.52Å | |
| N1 | H1 | sing | 1.01Å | 1.00Å | |
| C2 | H3 | sing | 1.09Å | 1.10Å | |
| C3 | H4 | sing | 1.09Å | 1.10Å | |
| C3 | H5 | sing | 1.09Å | 1.10Å | |
| C4 | H6 | sing | 1.09Å | 1.10Å | |
| C4 | H7 | sing | 1.09Å | 1.10Å | |
| C6 | H8 | sing | 1.09Å | 1.10Å | |
| C7 | H9 | sing | 1.09Å | 1.10Å | |
| C7 | H10 | sing | 1.09Å | 1.10Å | |
| C7 | H11 | sing | 1.09Å | 1.10Å | |
| C8 | H12 | sing | 1.09Å | 1.10Å | |
| C8 | H13 | sing | 1.09Å | 1.10Å | |
| C8 | H14 | sing | 1.09Å | 1.10Å | |
| C9 | H15 | sing | 1.09Å | 1.10Å | |
| C9 | H16 | sing | 1.09Å | 1.10Å | |
| C9 | H17 | sing | 1.09Å | 1.10Å | |
| C10 | H18 | sing | 1.09Å | 1.10Å | |
| C12 | H19 | sing | 1.09Å | 1.10Å | |
| C12 | H20 | sing | 1.09Å | 1.10Å | |
| C12 | H21 | sing | 1.09Å | 1.10Å | |
| C11 | H22 | sing | 1.09Å | 1.10Å | |
| C11 | H23 | sing | 1.09Å | 1.10Å | |
| C11 | H24 | sing | 1.09Å | 1.10Å | |
| C5 | H25 | sing | 1.09Å | 1.10Å | |
| C5 | H26 | sing | 1.09Å | 1.10Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C9 | C2 | N1 | 114.8° | 109.4° |
| C9 | C2 | C3 | 112.2° | 109.5° |
| C9 | C2 | H3 | 106.9° | 109.5° |
| C2 | C9 | H15 | 109.5° | 109.5° |
| C2 | C9 | H16 | 109.5° | 109.5° |
| C2 | C9 | H17 | 109.5° | 109.5° |
| N1 | C2 | C3 | 108.1° | 109.5° |
| C2 | N1 | C10 | 113.0° | 111.0° |
| C2 | N1 | H1 | 108.6° | 111.0° |
| N1 | C2 | H3 | 107.5° | 109.5° |
| C2 | C3 | C4 | 109.2° | 109.5° |
| C3 | C2 | H3 | 107.0° | 109.5° |
| C2 | C3 | H4 | 109.5° | 109.5° |
| C2 | C3 | H5 | 109.5° | 109.5° |
| C11 | C10 | N1 | 109.8° | 109.5° |
| C11 | C10 | C12 | 108.7° | 109.5° |
| C11 | C10 | H18 | 109.4° | 109.5° |
| C10 | C11 | H22 | 109.5° | 109.4° |
| C10 | C11 | H23 | 109.5° | 109.5° |
| C10 | C11 | H24 | 109.5° | 109.5° |
| C7 | C6 | C5 | 113.1° | 109.5° |
| C7 | C6 | C8 | 112.0° | 109.5° |
| C7 | C6 | H8 | 107.3° | 109.5° |
| C6 | C7 | H9 | 109.5° | 109.4° |
| C6 | C7 | H10 | 109.5° | 109.5° |
| C6 | C7 | H11 | 109.5° | 109.4° |
| N1 | C10 | C12 | 109.4° | 109.4° |
| C10 | N1 | H1 | 108.6° | 111.0° |
| N1 | C10 | H18 | 110.0° | 109.5° |
| C3 | C4 | C5 | 110.5° | 109.5° |
| C4 | C3 | H4 | 109.6° | 109.5° |
| C4 | C3 | H5 | 109.5° | 109.5° |
| C3 | C4 | H6 | 109.2° | 109.4° |
| C3 | C4 | H7 | 109.2° | 109.5° |
| C4 | C5 | C6 | 112.3° | 109.5° |
| C5 | C4 | H6 | 109.2° | 109.5° |
| C5 | C4 | H7 | 109.2° | 109.5° |
| C4 | C5 | H25 | 108.8° | 109.5° |
| C4 | C5 | H26 | 108.8° | 109.5° |
| C5 | C6 | C8 | 109.5° | 109.4° |
| C5 | C6 | H8 | 107.3° | 109.4° |
| C6 | C5 | H25 | 108.8° | 109.5° |
| C6 | C5 | H26 | 108.7° | 109.5° |
| C8 | C6 | H8 | 107.4° | 109.5° |
| C6 | C8 | H12 | 109.5° | 109.5° |
| C6 | C8 | H13 | 109.5° | 109.5° |
| C6 | C8 | H14 | 109.5° | 109.5° |
| C12 | C10 | H18 | 109.5° | 109.5° |
| C10 | C12 | H19 | 109.5° | 109.5° |
| C10 | C12 | H20 | 109.4° | 109.5° |
| C10 | C12 | H21 | 109.5° | 109.5° |
| H4 | C3 | H5 | 109.5° | 109.4° |
| H6 | C4 | H7 | 109.5° | 109.5° |
| H9 | C7 | H10 | 109.4° | 109.5° |
| H9 | C7 | H11 | 109.5° | 109.5° |
| H10 | C7 | H11 | 109.5° | 109.5° |
| H12 | C8 | H13 | 109.5° | 109.5° |
| H12 | C8 | H14 | 109.5° | 109.4° |
| H13 | C8 | H14 | 109.4° | 109.5° |
| H15 | C9 | H16 | 109.5° | 109.5° |
| H15 | C9 | H17 | 109.4° | 109.5° |
| H16 | C9 | H17 | 109.5° | 109.4° |
| H19 | C12 | H20 | 109.5° | 109.4° |
| H19 | C12 | H21 | 109.4° | 109.5° |
| H20 | C12 | H21 | 109.5° | 109.5° |
| H22 | C11 | H23 | 109.5° | 109.5° |
| H22 | C11 | H24 | 109.5° | 109.4° |
| H23 | C11 | H24 | 109.5° | 109.5° |
| H25 | C5 | H26 | 109.5° | 109.4° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C9 | C2 | N1 | C3 | 126.1° | 120.0° |
| C9 | C2 | N1 | H3 | 118.8° | 120.0° |
| C9 | C2 | C3 | H3 | 116.9° | 120.0° |
| C9 | C2 | N1 | C10 | 53.8° | 109.8° |
| C9 | C2 | C3 | C4 | 110.6° | 175.0° |
| C9 | C2 | N1 | H1 | 66.7° | 126.3° |
| C9 | C2 | C3 | H4 | 9.4° | 55.0° |
| C9 | C2 | C3 | H5 | 129.5° | 65.0° |
| C2 | C9 | H15 | H16 | 120.0° | 120.0° |
| C2 | C9 | H15 | H17 | 120.0° | 120.0° |
| C2 | C9 | H16 | H17 | 120.0° | 120.0° |
| N1 | C2 | C3 | H3 | 115.5° | 120.0° |
| C2 | N1 | C10 | C11 | 106.1° | 86.6° |
| C2 | N1 | C10 | H1 | 120.5° | 123.9° |
| N1 | C2 | C3 | C4 | 121.8° | 65.0° |
| C2 | N1 | C10 | C12 | 134.7° | 153.4° |
| N1 | C2 | C3 | H4 | 118.2° | 175.0° |
| N1 | C2 | C3 | H5 | 1.9° | 55.0° |
| N1 | C2 | C9 | H15 | 180.0° | 53.9° |
| N1 | C2 | C9 | H16 | 60.0° | 173.9° |
| N1 | C2 | C9 | H17 | 60.0° | 66.2° |
| C2 | N1 | C10 | H18 | 14.4° | 33.4° |
| C3 | C2 | N1 | C10 | 72.3° | 130.2° |
| C2 | C3 | C4 | H4 | 120.0° | 120.0° |
| C2 | C3 | C4 | H5 | 119.9° | 120.0° |
| C2 | C3 | C4 | C5 | 55.8° | 180.0° |
| C3 | C2 | N1 | H1 | 167.2° | 6.3° |
| C2 | C3 | H4 | H5 | 120.1° | 120.0° |
| C2 | C3 | C4 | H6 | 64.3° | 60.0° |
| C2 | C3 | C4 | H7 | 176.0° | 60.0° |
| C3 | C2 | C9 | H15 | 56.1° | 66.2° |
| C3 | C2 | C9 | H16 | 176.1° | 53.8° |
| C3 | C2 | C9 | H17 | 63.9° | 173.8° |
| C11 | C10 | N1 | C12 | 119.2° | 120.0° |
| C11 | C10 | N1 | H18 | 120.5° | 120.0° |
| C11 | C10 | C12 | H18 | 119.5° | 120.0° |
| C11 | C10 | N1 | H1 | 14.5° | 149.4° |
| C11 | C10 | C12 | H19 | 180.0° | 60.0° |
| C11 | C10 | C12 | H20 | 60.0° | 60.0° |
| C11 | C10 | C12 | H21 | 60.0° | 180.0° |
| C10 | C11 | H22 | H23 | 120.0° | 120.0° |
| C10 | C11 | H22 | H24 | 120.0° | 120.0° |
| C10 | C11 | H23 | H24 | 120.0° | 120.0° |
| C7 | C6 | C5 | C4 | 6.7° | 175.0° |
| C7 | C6 | C5 | C8 | 125.6° | 120.0° |
| C7 | C6 | C5 | H8 | 118.1° | 120.0° |
| C7 | C6 | C8 | H8 | 117.5° | 120.0° |
| C6 | C7 | H9 | H10 | 120.0° | 120.0° |
| C6 | C7 | H9 | H11 | 120.0° | 119.9° |
| C6 | C7 | H10 | H11 | 120.0° | 120.0° |
| C7 | C6 | C8 | H12 | 180.0° | 60.0° |
| C7 | C6 | C8 | H13 | 60.0° | 180.0° |
| C7 | C6 | C8 | H14 | 60.0° | 60.0° |
| C7 | C6 | C5 | H25 | 113.7° | 55.0° |
| C7 | C6 | C5 | H26 | 127.1° | 65.0° |
| N1 | C10 | C12 | H18 | 120.6° | 120.0° |
| C10 | N1 | C2 | H3 | 172.6° | 10.2° |
| N1 | C10 | C12 | H19 | 60.1° | 60.0° |
| N1 | C10 | C12 | H20 | 179.9° | 180.0° |
| N1 | C10 | C12 | H21 | 59.9° | 60.0° |
| N1 | C10 | C11 | H22 | 180.0° | 66.5° |
| N1 | C10 | C11 | H23 | 60.0° | 173.5° |
| N1 | C10 | C11 | H24 | 60.0° | 53.5° |
| C3 | C4 | C5 | H6 | 120.2° | 119.9° |
| C3 | C4 | C5 | H7 | 120.2° | 120.0° |
| C3 | C4 | C5 | C6 | 163.7° | 180.0° |
| C4 | C3 | C2 | H3 | 6.3° | 55.0° |
| C4 | C3 | H4 | H5 | 120.2° | 120.0° |
| C3 | C4 | H6 | H7 | 119.5° | 120.0° |
| C3 | C4 | C5 | H25 | 75.9° | 60.0° |
| C3 | C4 | C5 | H26 | 43.3° | 60.0° |
| C4 | C5 | C6 | H25 | 120.4° | 120.0° |
| C4 | C5 | C6 | H26 | 120.4° | 120.0° |
| C4 | C5 | C6 | C8 | 132.3° | 65.0° |
| C5 | C4 | C3 | H4 | 175.7° | 60.0° |
| C5 | C4 | C3 | H5 | 64.1° | 60.0° |
| C5 | C4 | H6 | H7 | 119.6° | 120.0° |
| C4 | C5 | C6 | H8 | 111.4° | 55.0° |
| C4 | C5 | H25 | H26 | 118.8° | 120.0° |
| C5 | C6 | C8 | H8 | 116.2° | 119.9° |
| C6 | C5 | C4 | H6 | 43.6° | 60.1° |
| C6 | C5 | C4 | H7 | 76.1° | 60.0° |
| C5 | C6 | C7 | H9 | 180.0° | 60.0° |
| C5 | C6 | C7 | H10 | 60.0° | 180.0° |
| C5 | C6 | C7 | H11 | 60.0° | 60.0° |
| C5 | C6 | C8 | H12 | 53.8° | 60.1° |
| C5 | C6 | C8 | H13 | 173.8° | 60.0° |
| C5 | C6 | C8 | H14 | 66.2° | 180.0° |
| C6 | C5 | H25 | H26 | 118.7° | 120.0° |
| C8 | C6 | C7 | H9 | 55.7° | 60.0° |
| C8 | C6 | C7 | H10 | 175.7° | 60.0° |
| C8 | C6 | C7 | H11 | 64.3° | 180.0° |
| C6 | C8 | H12 | H13 | 120.0° | 120.0° |
| C6 | C8 | H12 | H14 | 120.0° | 120.0° |
| C6 | C8 | H13 | H14 | 120.0° | 120.0° |
| C8 | C6 | C5 | H25 | 11.9° | 175.0° |
| C8 | C6 | C5 | H26 | 107.3° | 55.1° |
| C12 | C10 | N1 | H1 | 104.8° | 29.5° |
| C10 | C12 | H19 | H20 | 120.0° | 120.0° |
| C10 | C12 | H19 | H21 | 120.0° | 120.1° |
| C10 | C12 | H20 | H21 | 120.0° | 120.0° |
| C12 | C10 | C11 | H22 | 60.3° | 173.5° |
| C12 | C10 | C11 | H23 | 179.6° | 53.5° |
| C12 | C10 | C11 | H24 | 59.7° | 66.5° |
| H1 | N1 | C2 | H3 | 52.0° | 113.7° |
| H1 | N1 | C10 | H18 | 134.9° | 90.5° |
| H3 | C2 | C3 | H4 | 126.3° | 65.0° |
| H3 | C2 | C3 | H5 | 113.6° | 175.0° |
| H3 | C2 | C9 | H15 | 60.9° | 173.8° |
| H3 | C2 | C9 | H16 | 59.1° | 66.2° |
| H3 | C2 | C9 | H17 | 179.1° | 53.8° |
| H4 | C3 | C4 | H6 | 55.6° | 180.0° |
| H4 | C3 | C4 | H7 | 64.1° | 60.0° |
| H5 | C3 | C4 | H6 | 175.7° | 60.0° |
| H5 | C3 | C4 | H7 | 56.0° | 180.0° |
| H6 | C4 | C5 | H25 | 164.0° | 179.9° |
| H6 | C4 | C5 | H26 | 76.8° | 60.0° |
| H7 | C4 | C5 | H25 | 44.3° | 60.0° |
| H7 | C4 | C5 | H26 | 163.5° | 180.0° |
| H8 | C6 | C7 | H9 | 61.9° | 180.0° |
| H8 | C6 | C7 | H10 | 58.1° | 60.0° |
| H8 | C6 | C7 | H11 | 178.1° | 60.0° |
| H8 | C6 | C8 | H12 | 62.5° | 180.0° |
| H8 | C6 | C8 | H13 | 57.6° | 60.0° |
| H8 | C6 | C8 | H14 | 177.5° | 60.0° |
| H8 | C6 | C5 | H25 | 128.2° | 65.1° |
| H8 | C6 | C5 | H26 | 9.0° | 175.0° |
| H9 | C7 | H10 | H11 | 120.0° | 120.1° |
| H12 | C8 | H13 | H14 | 120.0° | 120.0° |
| H15 | C9 | H16 | H17 | 120.0° | 120.0° |
| H18 | C10 | C12 | H19 | 60.6° | 180.0° |
| H18 | C10 | C12 | H20 | 59.4° | 60.0° |
| H18 | C10 | C12 | H21 | 179.5° | 60.0° |
| H18 | C10 | C11 | H22 | 59.2° | 53.6° |
| H18 | C10 | C11 | H23 | 60.9° | 66.5° |
| H18 | C10 | C11 | H24 | 179.2° | 173.5° |
| H19 | C12 | H20 | H21 | 120.0° | 119.9° |
| H22 | C11 | H23 | H24 | 120.0° | 120.0° |
