AXJ
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C11 | C10 | sing | 1.55Å | 1.49Å | |
| C11 | C12 | sing | 1.55Å | 1.50Å | |
| C10 | N1 | sing | 1.48Å | 1.51Å | |
| C12 | C13 | sing | 1.54Å | 1.52Å | |
| N1 | C13 | sing | 1.47Å | 1.52Å | |
| N1 | C9 | sing | 1.47Å | 1.51Å | |
| O1 | C14 | sing | 1.43Å | 1.42Å | |
| C13 | C14 | sing | 1.53Å | 1.53Å | |
| C9 | C6 | sing | 1.51Å | 1.51Å | |
| C6 | C5 | doub | 1.31Å | 1.33Å | |
| C6 | C7 | sing | 1.52Å | 1.52Å | |
| C5 | C4 | sing | 1.51Å | 1.51Å | |
| C7 | C8 | sing | 1.54Å | 1.56Å | |
| C7 | C2 | sing | 1.55Å | 1.58Å | |
| C4 | C3 | sing | 1.53Å | 1.53Å | |
| C8 | C3 | sing | 1.54Å | 1.54Å | |
| C15 | C2 | sing | 1.53Å | 1.53Å | |
| C2 | C3 | sing | 1.54Å | 1.56Å | |
| C2 | C1 | sing | 1.53Å | 1.54Å | |
| C4 | H2 | sing | 1.09Å | 1.10Å | |
| C4 | H3 | sing | 1.09Å | 1.10Å | |
| C5 | H4 | sing | 1.08Å | 1.08Å | |
| C7 | H5 | sing | 1.09Å | 1.10Å | |
| C8 | H6 | sing | 1.09Å | 1.10Å | |
| C8 | H7 | sing | 1.09Å | 1.10Å | |
| C10 | H8 | sing | 1.09Å | 1.10Å | |
| C10 | H9 | sing | 1.09Å | 1.10Å | |
| C13 | H10 | sing | 1.09Å | 1.10Å | |
| C15 | H11 | sing | 1.09Å | 1.10Å | |
| C15 | H12 | sing | 1.09Å | 1.10Å | |
| C15 | H13 | sing | 1.09Å | 1.10Å | |
| C1 | H14 | sing | 1.09Å | 1.10Å | |
| C1 | H15 | sing | 1.09Å | 1.10Å | |
| C1 | H16 | sing | 1.09Å | 1.10Å | |
| C3 | H17 | sing | 1.09Å | 1.10Å | |
| C9 | H18 | sing | 1.09Å | 1.10Å | |
| C9 | H19 | sing | 1.09Å | 1.10Å | |
| C11 | H20 | sing | 1.09Å | 1.10Å | |
| C11 | H21 | sing | 1.09Å | 1.10Å | |
| C12 | H22 | sing | 1.09Å | 1.10Å | |
| C12 | H23 | sing | 1.09Å | 1.10Å | |
| C14 | H24 | sing | 1.09Å | 1.10Å | |
| C14 | H25 | sing | 1.09Å | 1.10Å | |
| O1 | H26 | sing | 0.97Å | 0.95Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C10 | C11 | C12 | 106.1° | 101.7° |
| C11 | C10 | N1 | 105.7° | 104.8° |
| C11 | C10 | H8 | 110.4° | 110.4° |
| C11 | C10 | H9 | 110.4° | 110.5° |
| C10 | C11 | H20 | 110.3° | 111.0° |
| C10 | C11 | H21 | 110.3° | 111.0° |
| C11 | C12 | C13 | 104.1° | 103.0° |
| C12 | C11 | H20 | 110.3° | 111.0° |
| C12 | C11 | H21 | 110.3° | 111.0° |
| C11 | C12 | H22 | 110.8° | 110.7° |
| C11 | C12 | H23 | 110.8° | 110.7° |
| C10 | N1 | C13 | 108.1° | 108.6° |
| C10 | N1 | C9 | 116.6° | 111.1° |
| N1 | C10 | H8 | 110.4° | 110.4° |
| N1 | C10 | H9 | 110.4° | 110.4° |
| C12 | C13 | N1 | 102.8° | 107.2° |
| C12 | C13 | C14 | 114.6° | 109.9° |
| C12 | C13 | H10 | 109.9° | 110.0° |
| C13 | C12 | H22 | 110.8° | 110.7° |
| C13 | C12 | H23 | 110.8° | 110.7° |
| C13 | N1 | C9 | 113.5° | 111.0° |
| N1 | C13 | C14 | 109.7° | 109.9° |
| N1 | C13 | H10 | 109.9° | 109.9° |
| N1 | C9 | C6 | 110.5° | 109.4° |
| N1 | C9 | H18 | 109.2° | 109.5° |
| N1 | C9 | H19 | 109.2° | 109.4° |
| O1 | C14 | C13 | 111.0° | 109.5° |
| O1 | C14 | H24 | 109.1° | 109.5° |
| O1 | C14 | H25 | 109.1° | 109.5° |
| C14 | O1 | H26 | 109.5° | 114.0° |
| C14 | C13 | H10 | 109.8° | 109.9° |
| C13 | C14 | H24 | 109.1° | 109.5° |
| C13 | C14 | H25 | 109.1° | 109.5° |
| C9 | C6 | C5 | 125.0° | 121.2° |
| C9 | C6 | C7 | 118.6° | 121.3° |
| C6 | C9 | H18 | 109.2° | 109.5° |
| C6 | C9 | H19 | 109.2° | 109.5° |
| C5 | C6 | C7 | 116.4° | 117.4° |
| C6 | C5 | C4 | 119.8° | 119.6° |
| C6 | C5 | H4 | 120.1° | 120.2° |
| C6 | C7 | C8 | 105.7° | 111.2° |
| C6 | C7 | C2 | 112.3° | 108.7° |
| C6 | C7 | H5 | 116.6° | 114.9° |
| C5 | C4 | C3 | 110.5° | 109.7° |
| C5 | C4 | H2 | 109.2° | 109.5° |
| C5 | C4 | H3 | 109.2° | 109.4° |
| C4 | C5 | H4 | 120.1° | 120.2° |
| C8 | C7 | C2 | 86.7° | 85.4° |
| C7 | C8 | C3 | 85.7° | 85.4° |
| C8 | C7 | H5 | 115.9° | 116.1° |
| C7 | C8 | H6 | 115.0° | 113.9° |
| C7 | C8 | H7 | 115.0° | 113.9° |
| C7 | C2 | C15 | 118.1° | 113.9° |
| C7 | C2 | C3 | 84.4° | 85.3° |
| C7 | C2 | C1 | 114.7° | 113.9° |
| C2 | C7 | H5 | 115.6° | 117.0° |
| C4 | C3 | C8 | 108.6° | 110.9° |
| C4 | C3 | C2 | 112.0° | 112.8° |
| C3 | C4 | H2 | 109.2° | 109.5° |
| C3 | C4 | H3 | 109.2° | 109.4° |
| C4 | C3 | H17 | 115.4° | 113.8° |
| C8 | C3 | C2 | 87.7° | 85.7° |
| C3 | C8 | H6 | 115.0° | 113.9° |
| C3 | C8 | H7 | 115.1° | 113.9° |
| C8 | C3 | H17 | 115.1° | 115.0° |
| C15 | C2 | C3 | 116.4° | 113.9° |
| C15 | C2 | C1 | 108.4° | 113.0° |
| C2 | C15 | H11 | 109.5° | 109.4° |
| C2 | C15 | H12 | 109.5° | 109.4° |
| C2 | C15 | H13 | 109.5° | 109.5° |
| C3 | C2 | C1 | 113.4° | 114.1° |
| C2 | C3 | H17 | 114.8° | 115.6° |
| C2 | C1 | H14 | 109.5° | 109.5° |
| C2 | C1 | H15 | 109.5° | 109.5° |
| C2 | C1 | H16 | 109.5° | 109.4° |
| H2 | C4 | H3 | 109.5° | 109.4° |
| H6 | C8 | H7 | 109.5° | 113.1° |
| H8 | C10 | H9 | 109.5° | 110.3° |
| H11 | C15 | H12 | 109.4° | 109.5° |
| H11 | C15 | H13 | 109.5° | 109.5° |
| H12 | C15 | H13 | 109.4° | 109.5° |
| H14 | C1 | H15 | 109.5° | 109.5° |
| H14 | C1 | H16 | 109.5° | 109.5° |
| H15 | C1 | H16 | 109.5° | 109.5° |
| H18 | C9 | H19 | 109.5° | 109.5° |
| H20 | C11 | H21 | 109.5° | 111.0° |
| H22 | C12 | H23 | 109.5° | 110.8° |
| H24 | C14 | H25 | 109.5° | 109.4° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C10 | C11 | C12 | H20 | 119.5° | 118.1° |
| C10 | C11 | C12 | H21 | 119.4° | 118.0° |
| C11 | C10 | N1 | H8 | 119.4° | 118.8° |
| C11 | C10 | N1 | H9 | 119.4° | 118.9° |
| C10 | C11 | C12 | C13 | 35.3° | 35.6° |
| C11 | C10 | N1 | C13 | 1.1° | 24.1° |
| C11 | C10 | N1 | C9 | 128.1° | 98.2° |
| C11 | C10 | H8 | H9 | 121.8° | 122.3° |
| C10 | C11 | H20 | H21 | 121.5° | 123.8° |
| C10 | C11 | C12 | H22 | 154.5° | 154.0° |
| C10 | C11 | C12 | H23 | 83.8° | 82.7° |
| C12 | C11 | C10 | N1 | 21.1° | 37.1° |
| C11 | C12 | C13 | H22 | 119.1° | 118.4° |
| C11 | C12 | C13 | H23 | 119.1° | 118.4° |
| C11 | C12 | C13 | N1 | 34.8° | 22.2° |
| C11 | C12 | C13 | C14 | 84.1° | 141.7° |
| C12 | C11 | C10 | H8 | 98.3° | 81.8° |
| C12 | C11 | C10 | H9 | 140.4° | 156.0° |
| C11 | C12 | C13 | H10 | 151.7° | 97.2° |
| C12 | C11 | H20 | H21 | 121.6° | 123.9° |
| C11 | C12 | H22 | H23 | 122.5° | 123.2° |
| C10 | N1 | C13 | C12 | 22.3° | 1.0° |
| C10 | N1 | C13 | C9 | 131.0° | 122.4° |
| C10 | N1 | C13 | C14 | 100.0° | 118.4° |
| C10 | N1 | C9 | C6 | 149.6° | 69.1° |
| N1 | C10 | H8 | H9 | 121.8° | 122.3° |
| C10 | N1 | C13 | H10 | 139.2° | 120.6° |
| C10 | N1 | C9 | H18 | 90.2° | 170.9° |
| C10 | N1 | C9 | H19 | 29.4° | 50.8° |
| N1 | C10 | C11 | H20 | 98.4° | 155.2° |
| N1 | C10 | C11 | H21 | 140.5° | 81.0° |
| C12 | C13 | N1 | C14 | 122.3° | 119.4° |
| C12 | C13 | N1 | H10 | 116.9° | 119.5° |
| C12 | C13 | N1 | C9 | 108.7° | 121.3° |
| C12 | C13 | C14 | O1 | 101.4° | 52.8° |
| C12 | C13 | C14 | H10 | 124.1° | 121.2° |
| C13 | C12 | C11 | H20 | 84.2° | 153.7° |
| C13 | C12 | C11 | H21 | 154.8° | 82.4° |
| C13 | C12 | H22 | H23 | 122.5° | 123.1° |
| C12 | C13 | C14 | H24 | 138.4° | 67.2° |
| C12 | C13 | C14 | H25 | 18.8° | 172.8° |
| N1 | C13 | C14 | O1 | 13.5° | 65.0° |
| N1 | C13 | C14 | H10 | 120.9° | 121.1° |
| C13 | N1 | C9 | C6 | 83.7° | 170.0° |
| C13 | N1 | C10 | H8 | 120.5° | 94.7° |
| C13 | N1 | C10 | H9 | 118.3° | 143.1° |
| C13 | N1 | C9 | H18 | 36.5° | 50.0° |
| C13 | N1 | C9 | H19 | 156.1° | 70.1° |
| N1 | C13 | C12 | H22 | 154.0° | 140.7° |
| N1 | C13 | C12 | H23 | 84.3° | 96.1° |
| N1 | C13 | C14 | H24 | 106.7° | 175.0° |
| N1 | C13 | C14 | H25 | 133.8° | 55.0° |
| C9 | N1 | C13 | C14 | 129.0° | 119.3° |
| N1 | C9 | C6 | H18 | 120.2° | 120.0° |
| N1 | C9 | C6 | H19 | 120.2° | 119.9° |
| N1 | C9 | C6 | C5 | 71.3° | 95.1° |
| N1 | C9 | C6 | C7 | 105.8° | 85.0° |
| C9 | N1 | C10 | H8 | 8.8° | 143.0° |
| C9 | N1 | C10 | H9 | 112.5° | 20.8° |
| C9 | N1 | C13 | H10 | 8.2° | 1.8° |
| N1 | C9 | H18 | H19 | 119.5° | 120.0° |
| O1 | C14 | C13 | H24 | 120.2° | 120.0° |
| O1 | C14 | C13 | H25 | 120.2° | 120.0° |
| O1 | C14 | C13 | H10 | 134.4° | 173.9° |
| O1 | C14 | H24 | H25 | 119.3° | 120.0° |
| C14 | C13 | C12 | H22 | 35.0° | 99.9° |
| C14 | C13 | C12 | H23 | 156.7° | 23.3° |
| C13 | C14 | H24 | H25 | 119.3° | 120.0° |
| C13 | C14 | O1 | H26 | 180.0° | 180.0° |
| C9 | C6 | C5 | C7 | 177.1° | 180.0° |
| C9 | C6 | C5 | C4 | 175.2° | 179.6° |
| C9 | C6 | C7 | C8 | 128.2° | 135.7° |
| C9 | C6 | C7 | C2 | 138.9° | 131.9° |
| C9 | C6 | C5 | H4 | 4.8° | 0.4° |
| C9 | C6 | C7 | H5 | 2.3° | 1.2° |
| C6 | C9 | H18 | H19 | 119.5° | 120.0° |
| C6 | C5 | C4 | H4 | 180.0° | 180.0° |
| C5 | C6 | C7 | C8 | 49.1° | 44.2° |
| C5 | C6 | C7 | C2 | 43.8° | 48.1° |
| C6 | C5 | C4 | C3 | 0.2° | 3.1° |
| C6 | C5 | C4 | H2 | 120.0° | 123.2° |
| C6 | C5 | C4 | H3 | 120.3° | 116.9° |
| C5 | C6 | C7 | H5 | 179.6° | 178.7° |
| C5 | C6 | C9 | H18 | 168.6° | 25.0° |
| C5 | C6 | C9 | H19 | 48.9° | 145.0° |
| C7 | C6 | C5 | C4 | 1.9° | 0.3° |
| C6 | C7 | C8 | C2 | 112.2° | 108.3° |
| C6 | C7 | C8 | H5 | 130.9° | 133.9° |
| C6 | C7 | C2 | H5 | 137.1° | 132.1° |
| C6 | C7 | C8 | C3 | 83.0° | 76.9° |
| C6 | C7 | C2 | C15 | 40.2° | 34.6° |
| C6 | C7 | C2 | C3 | 76.8° | 79.5° |
| C6 | C7 | C2 | C1 | 170.0° | 166.2° |
| C7 | C6 | C5 | H4 | 178.1° | 179.6° |
| C6 | C7 | C8 | H6 | 32.7° | 37.2° |
| C6 | C7 | C8 | H7 | 161.3° | 168.9° |
| C7 | C6 | C9 | H18 | 14.4° | 155.0° |
| C7 | C6 | C9 | H19 | 134.0° | 35.0° |
| C5 | C4 | C3 | H2 | 120.2° | 120.1° |
| C5 | C4 | C3 | H3 | 120.2° | 120.0° |
| C5 | C4 | C3 | C8 | 46.1° | 50.6° |
| C5 | C4 | C3 | C2 | 49.1° | 43.7° |
| C5 | C4 | H2 | H3 | 119.5° | 119.8° |
| C5 | C4 | C3 | H17 | 177.1° | 178.0° |
| C8 | C7 | C2 | H5 | 117.3° | 117.0° |
| C7 | C8 | C3 | C4 | 83.0° | 81.3° |
| C7 | C8 | C3 | H6 | 115.7° | 114.1° |
| C7 | C8 | C3 | H7 | 115.7° | 114.1° |
| C8 | C7 | C2 | C15 | 145.9° | 145.5° |
| C8 | C7 | C2 | C3 | 28.9° | 31.4° |
| C8 | C7 | C2 | C1 | 84.4° | 82.9° |
| C7 | C8 | H6 | H7 | 131.3° | 132.1° |
| C7 | C8 | C3 | H17 | 145.8° | 147.8° |
| C7 | C2 | C3 | C4 | 80.0° | 79.5° |
| C7 | C2 | C15 | C3 | 98.2° | 95.6° |
| C7 | C2 | C15 | C1 | 132.6° | 132.1° |
| C7 | C2 | C3 | C1 | 114.5° | 114.1° |
| C2 | C7 | C8 | H6 | 144.9° | 145.4° |
| C2 | C7 | C8 | H7 | 86.5° | 82.8° |
| C7 | C2 | C15 | H11 | 180.0° | 60.0° |
| C7 | C2 | C15 | H12 | 60.0° | 180.0° |
| C7 | C2 | C15 | H13 | 60.0° | 60.0° |
| C7 | C2 | C1 | H14 | 180.0° | 60.0° |
| C7 | C2 | C1 | H15 | 60.0° | 180.0° |
| C7 | C2 | C1 | H16 | 60.0° | 60.1° |
| C7 | C2 | C3 | H17 | 145.8° | 147.0° |
| C4 | C3 | C8 | C2 | 112.4° | 112.8° |
| C4 | C3 | C8 | H17 | 131.2° | 130.8° |
| C4 | C3 | C2 | C15 | 38.7° | 34.6° |
| C4 | C3 | C2 | H17 | 134.2° | 133.5° |
| C4 | C3 | C2 | C1 | 165.5° | 166.4° |
| C3 | C4 | H2 | H3 | 119.5° | 119.9° |
| C3 | C4 | C5 | H4 | 179.8° | 176.8° |
| C4 | C3 | C8 | H6 | 32.7° | 32.8° |
| C4 | C3 | C8 | H7 | 161.4° | 164.6° |
| C8 | C3 | C2 | C15 | 147.9° | 145.4° |
| C8 | C3 | C2 | H17 | 116.7° | 115.7° |
| C8 | C3 | C2 | C1 | 85.3° | 82.8° |
| C8 | C3 | C4 | H2 | 166.3° | 170.7° |
| C8 | C3 | C4 | H3 | 74.1° | 69.4° |
| C3 | C8 | C7 | H5 | 146.2° | 149.2° |
| C3 | C8 | H6 | H7 | 131.4° | 132.2° |
| C15 | C2 | C3 | C1 | 126.8° | 131.8° |
| C15 | C2 | C7 | H5 | 96.9° | 97.5° |
| C2 | C15 | H11 | H12 | 120.0° | 119.9° |
| C2 | C15 | H11 | H13 | 120.0° | 120.0° |
| C2 | C15 | H12 | H13 | 120.0° | 120.0° |
| C15 | C2 | C1 | H14 | 45.6° | 72.1° |
| C15 | C2 | C1 | H15 | 165.6° | 48.0° |
| C15 | C2 | C1 | H16 | 74.4° | 167.9° |
| C15 | C2 | C3 | H17 | 95.5° | 98.9° |
| C2 | C3 | C4 | H2 | 71.1° | 76.4° |
| C2 | C3 | C4 | H3 | 169.2° | 163.7° |
| C3 | C2 | C7 | H5 | 146.1° | 148.4° |
| C2 | C3 | C8 | H6 | 145.1° | 145.6° |
| C2 | C3 | C8 | H7 | 86.2° | 82.6° |
| C3 | C2 | C15 | H11 | 81.9° | 35.6° |
| C3 | C2 | C15 | H12 | 158.2° | 84.4° |
| C3 | C2 | C15 | H13 | 38.2° | 155.6° |
| C3 | C2 | C1 | H14 | 85.2° | 155.7° |
| C3 | C2 | C1 | H15 | 34.7° | 84.3° |
| C3 | C2 | C1 | H16 | 154.7° | 35.7° |
| C1 | C2 | C7 | H5 | 32.9° | 34.2° |
| C1 | C2 | C15 | H11 | 47.4° | 167.9° |
| C1 | C2 | C15 | H12 | 72.6° | 48.0° |
| C1 | C2 | C15 | H13 | 167.4° | 72.1° |
| C2 | C1 | H14 | H15 | 120.0° | 120.0° |
| C2 | C1 | H14 | H16 | 120.0° | 120.0° |
| C2 | C1 | H15 | H16 | 120.0° | 119.9° |
| C1 | C2 | C3 | H17 | 31.3° | 32.9° |
| H2 | C4 | C5 | H4 | 60.0° | 56.7° |
| H2 | C4 | C3 | H17 | 62.7° | 57.9° |
| H3 | C4 | C5 | H4 | 59.7° | 63.1° |
| H3 | C4 | C3 | H17 | 56.9° | 62.0° |
| H5 | C7 | C8 | H6 | 98.1° | 96.7° |
| H5 | C7 | C8 | H7 | 30.5° | 35.0° |
| H6 | C8 | C3 | H17 | 98.5° | 98.1° |
| H7 | C8 | C3 | H17 | 30.2° | 33.7° |
| H8 | C10 | C11 | H20 | 142.2° | 36.3° |
| H8 | C10 | C11 | H21 | 21.1° | 160.2° |
| H9 | C10 | C11 | H20 | 21.0° | 86.0° |
| H9 | C10 | C11 | H21 | 100.1° | 37.9° |
| H10 | C13 | C12 | H22 | 89.1° | 21.2° |
| H10 | C13 | C12 | H23 | 32.6° | 144.4° |
| H10 | C13 | C14 | H24 | 14.2° | 53.9° |
| H10 | C13 | C14 | H25 | 105.4° | 66.0° |
| H11 | C15 | H12 | H13 | 120.0° | 120.1° |
| H14 | C1 | H15 | H16 | 120.0° | 120.0° |
| H20 | C11 | C12 | H22 | 35.0° | 87.9° |
| H20 | C11 | C12 | H23 | 156.7° | 35.3° |
| H21 | C11 | C12 | H22 | 86.1° | 36.0° |
| H21 | C11 | C12 | H23 | 35.6° | 159.2° |
| H24 | C14 | O1 | H26 | 59.8° | 60.0° |
| H25 | C14 | O1 | H26 | 59.8° | 60.0° |
