XD4
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C16 | C17 | sing | 1.55Å | 1.53Å | |
| C16 | C12 | sing | 1.56Å | 1.52Å | |
| C17 | C1 | sing | 1.56Å | 1.52Å | |
| C9 | C10 | doub | 1.37Å | 1.39Å | Aromatic |
| C9 | C8 | sing | 1.39Å | 1.39Å | Aromatic |
| N | C8 | sing | 1.39Å | 1.35Å | |
| C10 | C4 | sing | 1.40Å | 1.39Å | Aromatic |
| C12 | C11 | sing | 1.56Å | 1.52Å | |
| C12 | C13 | sing | 1.57Å | 1.50Å | |
| C1 | C2 | sing | 1.56Å | 1.52Å | |
| C1 | C | sing | 1.53Å | 1.52Å | |
| C1 | C13 | sing | 1.57Å | 1.51Å | |
| C11 | C2 | sing | 1.55Å | 1.53Å | |
| C2 | O | sing | 1.45Å | 1.42Å | |
| C8 | C6 | doub | 1.39Å | 1.48Å | Aromatic |
| C15 | C13 | sing | 1.53Å | 1.52Å | |
| C13 | C14 | sing | 1.53Å | 1.52Å | |
| C4 | C3 | sing | 1.47Å | 1.50Å | |
| C4 | C5 | doub | 1.40Å | 1.39Å | Aromatic |
| C3 | O | sing | 1.35Å | 1.45Å | |
| C3 | O1 | doub | 1.22Å | 1.22Å | |
| C6 | C5 | sing | 1.38Å | 1.39Å | Aromatic |
| C6 | C7 | sing | 1.51Å | 1.51Å | |
| C10 | H1 | sing | 1.08Å | 1.08Å | |
| C9 | H2 | sing | 1.08Å | 1.08Å | |
| N | H3 | sing | 0.97Å | 1.00Å | |
| N | H4 | sing | 0.97Å | 1.00Å | |
| C7 | H5 | sing | 1.09Å | 1.10Å | |
| C7 | H6 | sing | 1.09Å | 1.10Å | |
| C7 | H7 | sing | 1.09Å | 1.10Å | |
| C5 | H8 | sing | 1.08Å | 1.08Å | |
| C2 | H9 | sing | 1.09Å | 1.10Å | |
| C11 | H10 | sing | 1.09Å | 1.10Å | |
| C11 | H11 | sing | 1.09Å | 1.10Å | |
| C12 | H12 | sing | 1.09Å | 1.10Å | |
| C15 | H13 | sing | 1.09Å | 1.10Å | |
| C15 | H14 | sing | 1.09Å | 1.10Å | |
| C15 | H15 | sing | 1.09Å | 1.10Å | |
| C14 | H16 | sing | 1.09Å | 1.10Å | |
| C14 | H17 | sing | 1.09Å | 1.10Å | |
| C14 | H18 | sing | 1.09Å | 1.10Å | |
| C16 | H19 | sing | 1.09Å | 1.10Å | |
| C16 | H20 | sing | 1.09Å | 1.10Å | |
| C17 | H21 | sing | 1.09Å | 1.10Å | |
| C17 | H22 | sing | 1.09Å | 1.10Å | |
| C | H23 | sing | 1.09Å | 1.10Å | |
| C | H24 | sing | 1.09Å | 1.10Å | |
| C | H25 | sing | 1.09Å | 1.10Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C17 | C16 | C12 | 103.5° | 104.6° |
| C16 | C17 | C1 | 102.5° | 104.8° |
| C17 | C16 | H19 | 110.9° | 110.4° |
| C17 | C16 | H20 | 110.9° | 110.5° |
| C16 | C17 | H21 | 111.2° | 110.4° |
| C16 | C17 | H22 | 111.2° | 110.3° |
| C16 | C12 | C11 | 105.6° | 104.5° |
| C16 | C12 | C13 | 102.3° | 100.7° |
| C16 | C12 | H12 | 114.9° | 116.5° |
| C12 | C16 | H19 | 111.0° | 110.4° |
| C12 | C16 | H20 | 110.9° | 110.4° |
| C17 | C1 | C2 | 106.8° | 104.5° |
| C17 | C1 | C | 114.9° | 115.9° |
| C17 | C1 | C13 | 102.1° | 100.5° |
| C1 | C17 | H21 | 111.2° | 110.4° |
| C1 | C17 | H22 | 111.2° | 110.3° |
| C10 | C9 | C8 | 119.9° | 120.2° |
| C9 | C10 | C4 | 121.3° | 120.1° |
| C9 | C10 | H1 | 119.4° | 119.9° |
| C10 | C9 | H2 | 120.1° | 120.0° |
| C9 | C8 | N | 120.5° | 119.9° |
| C9 | C8 | C6 | 119.0° | 120.1° |
| C8 | C9 | H2 | 120.1° | 119.9° |
| N | C8 | C6 | 120.5° | 119.9° |
| C8 | N | H3 | 109.5° | 120.0° |
| C8 | N | H4 | 109.5° | 120.0° |
| C10 | C4 | C3 | 119.6° | 120.1° |
| C10 | C4 | C5 | 120.9° | 119.9° |
| C4 | C10 | H1 | 119.4° | 120.0° |
| C11 | C12 | C13 | 102.4° | 100.7° |
| C12 | C11 | C2 | 103.3° | 104.7° |
| C12 | C11 | H10 | 111.0° | 110.4° |
| C12 | C11 | H11 | 111.0° | 110.5° |
| C11 | C12 | H12 | 114.9° | 116.0° |
| C12 | C13 | C1 | 94.7° | 96.1° |
| C12 | C13 | C15 | 111.6° | 112.0° |
| C12 | C13 | C14 | 113.2° | 112.0° |
| C13 | C12 | H12 | 115.2° | 116.2° |
| C2 | C1 | C | 114.9° | 116.1° |
| C2 | C1 | C13 | 102.0° | 100.5° |
| C1 | C2 | C11 | 102.9° | 104.8° |
| C1 | C2 | O | 110.5° | 110.4° |
| C1 | C2 | H9 | 110.4° | 110.4° |
| C | C1 | C13 | 114.6° | 116.9° |
| C1 | C | H23 | 109.5° | 109.4° |
| C1 | C | H24 | 109.5° | 109.5° |
| C1 | C | H25 | 109.5° | 109.5° |
| C1 | C13 | C15 | 111.5° | 112.1° |
| C1 | C13 | C14 | 113.2° | 112.0° |
| C11 | C2 | O | 110.5° | 110.4° |
| C11 | C2 | H9 | 110.3° | 110.4° |
| C2 | C11 | H10 | 111.0° | 110.4° |
| C2 | C11 | H11 | 111.0° | 110.4° |
| C2 | O | C3 | 111.8° | 117.0° |
| O | C2 | H9 | 111.9° | 110.3° |
| C8 | C6 | C5 | 119.0° | 120.0° |
| C8 | C6 | C7 | 120.5° | 120.0° |
| C15 | C13 | C14 | 111.7° | 111.7° |
| C13 | C15 | H13 | 109.5° | 109.5° |
| C13 | C15 | H14 | 109.5° | 109.5° |
| C13 | C15 | H15 | 109.5° | 109.5° |
| C13 | C14 | H16 | 109.5° | 109.5° |
| C13 | C14 | H17 | 109.5° | 109.5° |
| C13 | C14 | H18 | 109.4° | 109.5° |
| C3 | C4 | C5 | 119.5° | 120.1° |
| C4 | C3 | O | 120.2° | 120.0° |
| C4 | C3 | O1 | 120.7° | 120.0° |
| C4 | C5 | C6 | 120.0° | 119.8° |
| C4 | C5 | H8 | 120.0° | 120.1° |
| O | C3 | O1 | 119.1° | 120.0° |
| C5 | C6 | C7 | 120.5° | 120.0° |
| C6 | C5 | H8 | 120.0° | 120.1° |
| C6 | C7 | H5 | 109.5° | 109.5° |
| C6 | C7 | H6 | 109.5° | 109.5° |
| C6 | C7 | H7 | 109.5° | 109.4° |
| H3 | N | H4 | 109.4° | 119.9° |
| H5 | C7 | H6 | 109.5° | 109.5° |
| H5 | C7 | H7 | 109.4° | 109.5° |
| H6 | C7 | H7 | 109.5° | 109.4° |
| H10 | C11 | H11 | 109.5° | 110.3° |
| H13 | C15 | H14 | 109.5° | 109.4° |
| H13 | C15 | H15 | 109.5° | 109.4° |
| H14 | C15 | H15 | 109.5° | 109.5° |
| H16 | C14 | H17 | 109.4° | 109.5° |
| H16 | C14 | H18 | 109.5° | 109.4° |
| H17 | C14 | H18 | 109.5° | 109.5° |
| H19 | C16 | H20 | 109.5° | 110.4° |
| H21 | C17 | H22 | 109.5° | 110.4° |
| H23 | C | H24 | 109.4° | 109.4° |
| H23 | C | H25 | 109.4° | 109.5° |
| H24 | C | H25 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C17 | C16 | C12 | H19 | 119.0° | 118.7° |
| C17 | C16 | C12 | H20 | 119.1° | 118.9° |
| C16 | C17 | C1 | H21 | 118.9° | 118.9° |
| C16 | C17 | C1 | H22 | 118.9° | 118.8° |
| C17 | C16 | C12 | C11 | 72.7° | 70.3° |
| C17 | C16 | C12 | C13 | 34.0° | 33.8° |
| C16 | C17 | C1 | C2 | 71.2° | 70.1° |
| C16 | C17 | C1 | C | 160.1° | 160.8° |
| C16 | C17 | C1 | C13 | 35.4° | 33.8° |
| C17 | C16 | C12 | H12 | 159.5° | 160.3° |
| C17 | C16 | H19 | H20 | 122.8° | 122.4° |
| C16 | C17 | H21 | H22 | 123.3° | 122.3° |
| C12 | C16 | C17 | C1 | 1.0° | 0.1° |
| C16 | C12 | C11 | C13 | 106.7° | 104.1° |
| C16 | C12 | C11 | H12 | 127.7° | 129.7° |
| C16 | C12 | C13 | H12 | 125.4° | 126.8° |
| C16 | C12 | C13 | C1 | 54.6° | 53.6° |
| C16 | C12 | C11 | C2 | 72.5° | 70.3° |
| C16 | C12 | C13 | C15 | 60.8° | 63.2° |
| C16 | C12 | C13 | C14 | 172.3° | 170.3° |
| C16 | C12 | C11 | H10 | 46.5° | 170.9° |
| C16 | C12 | C11 | H11 | 168.5° | 48.6° |
| C12 | C16 | H19 | H20 | 122.8° | 122.4° |
| C12 | C16 | C17 | H21 | 117.9° | 118.8° |
| C12 | C16 | C17 | H22 | 119.8° | 118.8° |
| C17 | C1 | C13 | C12 | 55.3° | 53.5° |
| C17 | C1 | C2 | C | 128.7° | 129.0° |
| C17 | C1 | C2 | C13 | 106.7° | 103.9° |
| C17 | C1 | C | C13 | 117.8° | 118.3° |
| C17 | C1 | C2 | C11 | 71.6° | 70.1° |
| C17 | C1 | C2 | O | 170.4° | 171.1° |
| C17 | C1 | C13 | C15 | 60.1° | 63.2° |
| C17 | C1 | C13 | C14 | 173.0° | 170.3° |
| C17 | C1 | C2 | H9 | 46.1° | 48.8° |
| C1 | C17 | C16 | H19 | 118.1° | 118.8° |
| C1 | C17 | C16 | H20 | 120.0° | 118.8° |
| C1 | C17 | H21 | H22 | 123.2° | 122.3° |
| C17 | C1 | C | H23 | 180.0° | 61.1° |
| C17 | C1 | C | H24 | 60.0° | 179.0° |
| C17 | C1 | C | H25 | 60.0° | 58.9° |
| C10 | C9 | C8 | H2 | 180.0° | 180.0° |
| C10 | C9 | C8 | N | 180.0° | 180.0° |
| C9 | C10 | C4 | H1 | 180.0° | 179.9° |
| C10 | C9 | C8 | C6 | 0.1° | 0.0° |
| C9 | C10 | C4 | C3 | 180.0° | 180.0° |
| C9 | C10 | C4 | C5 | 0.1° | 0.3° |
| C9 | C8 | N | C6 | 179.9° | 180.0° |
| C8 | C9 | C10 | C4 | 0.1° | 0.1° |
| C9 | C8 | C6 | C5 | 0.0° | 0.2° |
| C9 | C8 | C6 | C7 | 180.0° | 179.9° |
| C8 | C9 | C10 | H1 | 179.9° | 180.0° |
| C9 | C8 | N | H3 | 180.0° | 0.0° |
| C9 | C8 | N | H4 | 60.0° | 180.0° |
| N | C8 | C6 | C5 | 180.0° | 179.7° |
| N | C8 | C6 | C7 | 0.1° | 0.0° |
| N | C8 | C9 | H2 | 0.0° | 0.0° |
| C8 | N | H3 | H4 | 120.0° | 180.0° |
| C10 | C4 | C3 | C5 | 179.9° | 179.7° |
| C10 | C4 | C3 | O | 45.6° | 0.3° |
| C10 | C4 | C3 | O1 | 134.5° | 180.0° |
| C10 | C4 | C5 | C6 | 0.0° | 0.6° |
| C4 | C10 | C9 | H2 | 179.9° | 180.0° |
| C10 | C4 | C5 | H8 | 179.9° | 179.7° |
| C11 | C12 | C13 | H12 | 125.4° | 126.1° |
| C12 | C11 | C2 | C1 | 0.7° | 0.1° |
| C11 | C12 | C13 | C1 | 54.7° | 53.6° |
| C12 | C11 | C2 | H10 | 119.0° | 118.8° |
| C12 | C11 | C2 | H11 | 119.0° | 118.9° |
| C12 | C11 | C2 | O | 117.4° | 118.8° |
| C11 | C12 | C13 | C15 | 170.0° | 170.4° |
| C11 | C12 | C13 | C14 | 63.0° | 63.2° |
| C12 | C11 | C2 | H9 | 118.4° | 118.9° |
| C12 | C11 | H10 | H11 | 122.9° | 122.4° |
| C11 | C12 | C16 | H19 | 46.3° | 171.0° |
| C11 | C12 | C16 | H20 | 168.2° | 48.6° |
| C12 | C13 | C1 | C2 | 55.0° | 53.5° |
| C12 | C13 | C1 | C | 179.8° | 179.9° |
| C12 | C13 | C1 | C15 | 115.4° | 116.7° |
| C12 | C13 | C1 | C14 | 117.7° | 116.7° |
| C13 | C12 | C11 | C2 | 34.2° | 33.8° |
| C12 | C13 | C15 | C14 | 127.8° | 126.6° |
| C13 | C12 | C11 | H10 | 153.2° | 85.0° |
| C13 | C12 | C11 | H11 | 84.8° | 152.7° |
| C12 | C13 | C15 | H13 | 180.0° | 58.5° |
| C12 | C13 | C15 | H14 | 60.0° | 178.5° |
| C12 | C13 | C15 | H15 | 60.0° | 61.5° |
| C12 | C13 | C14 | H16 | 180.0° | 61.4° |
| C12 | C13 | C14 | H17 | 60.0° | 178.5° |
| C12 | C13 | C14 | H18 | 60.0° | 58.5° |
| C13 | C12 | C16 | H19 | 153.0° | 85.0° |
| C13 | C12 | C16 | H20 | 85.0° | 152.6° |
| C2 | C1 | C | C13 | 117.7° | 118.4° |
| C1 | C2 | C11 | O | 118.0° | 118.8° |
| C1 | C2 | C11 | H9 | 117.8° | 118.9° |
| C1 | C2 | O | H9 | 123.4° | 122.3° |
| C2 | C1 | C13 | C15 | 170.4° | 170.3° |
| C2 | C1 | C13 | C14 | 62.7° | 63.2° |
| C1 | C2 | O | C3 | 94.4° | 151.6° |
| C1 | C2 | C11 | H10 | 118.3° | 118.9° |
| C1 | C2 | C11 | H11 | 119.7° | 118.8° |
| C2 | C1 | C17 | H21 | 169.9° | 171.0° |
| C2 | C1 | C17 | H22 | 47.7° | 48.7° |
| C2 | C1 | C | H23 | 55.4° | 62.2° |
| C2 | C1 | C | H24 | 175.4° | 57.7° |
| C2 | C1 | C | H25 | 64.6° | 177.8° |
| C | C1 | C2 | C11 | 159.7° | 160.9° |
| C | C1 | C2 | O | 41.7° | 42.0° |
| C | C1 | C13 | C15 | 64.8° | 63.2° |
| C | C1 | C13 | C14 | 62.2° | 63.3° |
| C | C1 | C2 | H9 | 82.6° | 80.3° |
| C | C1 | C17 | H21 | 41.2° | 41.9° |
| C | C1 | C17 | H22 | 81.0° | 80.4° |
| C1 | C | H23 | H24 | 120.0° | 120.0° |
| C1 | C | H23 | H25 | 120.0° | 120.0° |
| C1 | C | H24 | H25 | 120.0° | 120.1° |
| C13 | C1 | C2 | C11 | 35.1° | 33.8° |
| C13 | C1 | C2 | O | 82.9° | 85.1° |
| C1 | C13 | C15 | C14 | 127.7° | 126.7° |
| C13 | C1 | C2 | H9 | 152.8° | 152.7° |
| C1 | C13 | C12 | H12 | 180.0° | 179.6° |
| C1 | C13 | C15 | H13 | 75.5° | 48.1° |
| C1 | C13 | C15 | H14 | 164.5° | 71.8° |
| C1 | C13 | C15 | H15 | 44.5° | 168.1° |
| C1 | C13 | C14 | H16 | 73.7° | 168.1° |
| C1 | C13 | C14 | H17 | 46.2° | 71.9° |
| C1 | C13 | C14 | H18 | 166.3° | 48.1° |
| C13 | C1 | C17 | H21 | 83.5° | 85.1° |
| C13 | C1 | C17 | H22 | 154.3° | 152.6° |
| C13 | C1 | C | H23 | 62.2° | 179.4° |
| C13 | C1 | C | H24 | 57.8° | 60.7° |
| C13 | C1 | C | H25 | 177.8° | 59.4° |
| C11 | C2 | O | H9 | 123.3° | 122.3° |
| C11 | C2 | O | C3 | 152.4° | 93.0° |
| C2 | C11 | H10 | H11 | 122.9° | 122.4° |
| C2 | C11 | C12 | H12 | 159.8° | 160.0° |
| C2 | O | C3 | C4 | 87.6° | 179.7° |
| C2 | O | C3 | O1 | 92.4° | 0.0° |
| O | C2 | C11 | H10 | 123.6° | 0.0° |
| O | C2 | C11 | H11 | 1.6° | 122.3° |
| C8 | C6 | C5 | C4 | 0.0° | 0.5° |
| C8 | C6 | C5 | C7 | 180.0° | 179.7° |
| C6 | C8 | C9 | H2 | 180.0° | 180.0° |
| C6 | C8 | N | H3 | 0.1° | 180.0° |
| C6 | C8 | N | H4 | 120.1° | 0.0° |
| C8 | C6 | C7 | H5 | 90.0° | 90.0° |
| C8 | C6 | C7 | H6 | 150.0° | 150.0° |
| C8 | C6 | C7 | H7 | 30.0° | 30.0° |
| C8 | C6 | C5 | H8 | 180.0° | 179.8° |
| C15 | C13 | C12 | H12 | 64.6° | 63.6° |
| C13 | C15 | H13 | H14 | 120.0° | 120.0° |
| C13 | C15 | H13 | H15 | 120.0° | 120.1° |
| C13 | C15 | H14 | H15 | 120.0° | 120.1° |
| C15 | C13 | C14 | H16 | 53.1° | 65.2° |
| C15 | C13 | C14 | H17 | 173.1° | 54.9° |
| C15 | C13 | C14 | H18 | 66.9° | 174.9° |
| C14 | C13 | C12 | H12 | 62.4° | 62.9° |
| C14 | C13 | C15 | H13 | 52.2° | 174.8° |
| C14 | C13 | C15 | H14 | 67.8° | 54.9° |
| C14 | C13 | C15 | H15 | 172.3° | 65.2° |
| C13 | C14 | H16 | H17 | 120.0° | 120.1° |
| C13 | C14 | H16 | H18 | 120.0° | 120.0° |
| C13 | C14 | H17 | H18 | 120.0° | 120.0° |
| C4 | C3 | O | O1 | 179.9° | 179.7° |
| C3 | C4 | C5 | C6 | 180.0° | 179.8° |
| C3 | C4 | C10 | H1 | 0.0° | 0.1° |
| C3 | C4 | C5 | H8 | 0.0° | 0.0° |
| C5 | C4 | C3 | O | 134.5° | 180.0° |
| C5 | C4 | C3 | O1 | 45.4° | 0.3° |
| C4 | C5 | C6 | H8 | 180.0° | 179.7° |
| C4 | C5 | C6 | C7 | 180.0° | 179.8° |
| C5 | C4 | C10 | H1 | 179.9° | 179.8° |
| C3 | O | C2 | H9 | 29.1° | 29.3° |
| C5 | C6 | C7 | H5 | 90.0° | 89.7° |
| C5 | C6 | C7 | H6 | 30.0° | 30.3° |
| C5 | C6 | C7 | H7 | 150.0° | 150.3° |
| C6 | C7 | H5 | H6 | 120.0° | 120.0° |
| C6 | C7 | H5 | H7 | 120.0° | 120.0° |
| C6 | C7 | H6 | H7 | 120.0° | 119.9° |
| C7 | C6 | C5 | H8 | 0.0° | 0.1° |
| H1 | C10 | C9 | H2 | 0.1° | 0.1° |
| H5 | C7 | H6 | H7 | 119.9° | 120.0° |
| H9 | C2 | C11 | H10 | 0.6° | 122.3° |
| H9 | C2 | C11 | H11 | 122.6° | 0.0° |
| H10 | C11 | C12 | H12 | 81.2° | 41.2° |
| H11 | C11 | C12 | H12 | 40.8° | 81.1° |
| H12 | C12 | C16 | H19 | 81.4° | 41.6° |
| H12 | C12 | C16 | H20 | 40.5° | 80.8° |
| H13 | C15 | H14 | H15 | 120.0° | 119.9° |
| H16 | C14 | H17 | H18 | 120.0° | 119.9° |
| H19 | C16 | C17 | H21 | 123.0° | 0.1° |
| H19 | C16 | C17 | H22 | 0.8° | 122.5° |
| H20 | C16 | C17 | H21 | 1.2° | 122.3° |
| H20 | C16 | C17 | H22 | 121.1° | 0.0° |
| H23 | C | H24 | H25 | 119.9° | 120.0° |
