D4X
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C16 | C12 | sing | 1.53Å | 1.53Å | |
| C12 | C13 | sing | 1.53Å | 1.53Å | |
| C12 | C17 | sing | 1.53Å | 1.52Å | |
| O2 | C3 | sing | 1.36Å | 1.35Å | |
| C13 | C14 | sing | 1.53Å | 1.52Å | |
| C4 | C3 | doub | 1.39Å | 1.39Å | Aromatic |
| C4 | C5 | sing | 1.37Å | 1.40Å | Aromatic |
| C6 | C5 | sing | 1.51Å | 1.50Å | |
| C6 | C7 | sing | 1.53Å | 1.53Å | |
| C3 | C2 | sing | 1.39Å | 1.40Å | Aromatic |
| C15 | C14 | sing | 1.53Å | 1.51Å | |
| C15 | C11 | sing | 1.53Å | 1.52Å | |
| C10 | C7 | sing | 1.53Å | 1.52Å | |
| C10 | C11 | sing | 1.53Å | 1.51Å | |
| C17 | C11 | sing | 1.53Å | 1.53Å | |
| C5 | C9 | doub | 1.40Å | 1.38Å | Aromatic |
| C7 | N1 | sing | 1.46Å | 1.46Å | |
| C2 | C1 | doub | 1.39Å | 1.38Å | Aromatic |
| C9 | C1 | sing | 1.40Å | 1.40Å | Aromatic |
| C9 | C8 | sing | 1.47Å | 1.51Å | |
| N1 | C8 | sing | 1.35Å | 1.34Å | |
| C1 | O1 | sing | 1.36Å | 1.36Å | |
| C8 | O4 | doub | 1.22Å | 1.23Å | |
| C10 | H1 | sing | 1.09Å | 1.10Å | |
| C10 | H2 | sing | 1.09Å | 1.10Å | |
| C11 | H3 | sing | 1.09Å | 1.10Å | |
| C12 | H4 | sing | 1.09Å | 1.10Å | |
| C13 | H5 | sing | 1.09Å | 1.10Å | |
| C13 | H6 | sing | 1.09Å | 1.10Å | |
| C14 | H7 | sing | 1.09Å | 1.10Å | |
| C14 | H8 | sing | 1.09Å | 1.10Å | |
| C15 | H9 | sing | 1.09Å | 1.10Å | |
| C15 | H10 | sing | 1.09Å | 1.10Å | |
| C16 | H11 | sing | 1.09Å | 1.10Å | |
| C16 | H12 | sing | 1.09Å | 1.10Å | |
| C16 | H13 | sing | 1.09Å | 1.10Å | |
| C17 | H14 | sing | 1.09Å | 1.10Å | |
| C17 | H15 | sing | 1.09Å | 1.10Å | |
| C2 | H16 | sing | 1.08Å | 1.08Å | |
| C4 | H17 | sing | 1.08Å | 1.08Å | |
| C6 | H18 | sing | 1.09Å | 1.10Å | |
| C6 | H19 | sing | 1.09Å | 1.10Å | |
| C7 | H20 | sing | 1.09Å | 1.10Å | |
| N1 | H21 | sing | 0.97Å | 1.00Å | |
| O1 | H22 | sing | 0.97Å | 0.95Å | |
| O2 | H23 | sing | 0.97Å | 0.95Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C16 | C12 | C13 | 108.9° | 109.5° |
| C16 | C12 | C17 | 111.4° | 109.5° |
| C16 | C12 | H4 | 107.3° | 109.5° |
| C12 | C16 | H11 | 109.5° | 109.5° |
| C12 | C16 | H12 | 109.5° | 109.5° |
| C12 | C16 | H13 | 109.5° | 109.5° |
| C13 | C12 | C17 | 114.0° | 109.5° |
| C12 | C13 | C14 | 115.5° | 109.5° |
| C13 | C12 | H4 | 107.4° | 109.4° |
| C12 | C13 | H5 | 107.9° | 109.5° |
| C12 | C13 | H6 | 107.9° | 109.5° |
| C12 | C17 | C11 | 114.2° | 109.5° |
| C17 | C12 | H4 | 107.5° | 109.5° |
| C12 | C17 | H14 | 108.3° | 109.5° |
| C12 | C17 | H15 | 108.3° | 109.4° |
| O2 | C3 | C4 | 119.3° | 119.8° |
| O2 | C3 | C2 | 119.4° | 119.8° |
| C3 | O2 | H23 | 109.5° | 114.0° |
| C13 | C14 | C15 | 110.2° | 109.5° |
| C14 | C13 | H5 | 107.9° | 109.4° |
| C14 | C13 | H6 | 107.9° | 109.4° |
| C13 | C14 | H7 | 109.3° | 109.5° |
| C13 | C14 | H8 | 109.3° | 109.4° |
| C3 | C4 | C5 | 118.5° | 120.1° |
| C4 | C3 | C2 | 121.2° | 120.4° |
| C3 | C4 | H17 | 120.7° | 120.0° |
| C4 | C5 | C6 | 121.1° | 120.9° |
| C4 | C5 | C9 | 120.6° | 119.9° |
| C5 | C4 | H17 | 120.7° | 119.9° |
| C5 | C6 | C7 | 108.9° | 109.9° |
| C6 | C5 | C9 | 118.3° | 119.2° |
| C5 | C6 | H18 | 109.6° | 109.4° |
| C5 | C6 | H19 | 109.6° | 109.4° |
| C6 | C7 | C10 | 105.4° | 109.1° |
| C6 | C7 | N1 | 111.0° | 111.0° |
| C7 | C6 | H18 | 109.6° | 109.4° |
| C7 | C6 | H19 | 109.6° | 109.4° |
| C6 | C7 | H20 | 108.5° | 109.2° |
| C3 | C2 | C1 | 119.3° | 120.1° |
| C3 | C2 | H16 | 120.4° | 120.0° |
| C14 | C15 | C11 | 111.8° | 109.5° |
| C15 | C14 | H7 | 109.3° | 109.5° |
| C15 | C14 | H8 | 109.3° | 109.4° |
| C14 | C15 | H9 | 108.9° | 109.5° |
| C14 | C15 | H10 | 108.9° | 109.5° |
| C15 | C11 | C10 | 103.5° | 109.5° |
| C15 | C11 | C17 | 112.4° | 109.4° |
| C15 | C11 | H3 | 109.8° | 109.5° |
| C11 | C15 | H9 | 108.9° | 109.5° |
| C11 | C15 | H10 | 108.9° | 109.4° |
| C7 | C10 | C11 | 115.0° | 109.5° |
| C10 | C7 | N1 | 113.7° | 109.2° |
| C7 | C10 | H1 | 108.1° | 109.5° |
| C7 | C10 | H2 | 108.0° | 109.5° |
| C10 | C7 | H20 | 108.6° | 109.2° |
| C10 | C11 | C17 | 111.2° | 109.4° |
| C11 | C10 | H1 | 108.1° | 109.5° |
| C11 | C10 | H2 | 108.1° | 109.4° |
| C10 | C11 | H3 | 110.0° | 109.5° |
| C17 | C11 | H3 | 109.7° | 109.4° |
| C11 | C17 | H14 | 108.3° | 109.5° |
| C11 | C17 | H15 | 108.3° | 109.5° |
| C5 | C9 | C1 | 120.4° | 120.1° |
| C5 | C9 | C8 | 119.7° | 118.8° |
| C7 | N1 | C8 | 119.6° | 121.3° |
| N1 | C7 | H20 | 109.5° | 109.1° |
| C7 | N1 | H21 | 120.2° | 119.4° |
| C2 | C1 | C9 | 120.0° | 119.5° |
| C2 | C1 | O1 | 120.4° | 120.3° |
| C1 | C2 | H16 | 120.4° | 119.9° |
| C1 | C9 | C8 | 120.0° | 121.1° |
| C9 | C1 | O1 | 119.7° | 120.2° |
| C9 | C8 | N1 | 118.6° | 119.1° |
| C9 | C8 | O4 | 118.6° | 120.5° |
| N1 | C8 | O4 | 122.6° | 120.4° |
| C8 | N1 | H21 | 120.2° | 119.3° |
| C1 | O1 | H22 | 109.5° | 113.9° |
| H1 | C10 | H2 | 109.5° | 109.5° |
| H5 | C13 | H6 | 109.5° | 109.5° |
| H7 | C14 | H8 | 109.5° | 109.5° |
| H9 | C15 | H10 | 109.5° | 109.4° |
| H11 | C16 | H12 | 109.4° | 109.5° |
| H11 | C16 | H13 | 109.5° | 109.4° |
| H12 | C16 | H13 | 109.5° | 109.5° |
| H14 | C17 | H15 | 109.4° | 109.5° |
| H18 | C6 | H19 | 109.5° | 109.3° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C16 | C12 | C13 | C17 | 125.1° | 120.0° |
| C16 | C12 | C13 | H4 | 115.9° | 120.0° |
| C16 | C12 | C17 | H4 | 117.3° | 120.0° |
| C16 | C12 | C13 | C14 | 159.3° | 60.0° |
| C16 | C12 | C17 | C11 | 170.3° | 60.0° |
| C16 | C12 | C13 | H5 | 79.9° | 180.0° |
| C16 | C12 | C13 | H6 | 38.4° | 59.9° |
| C12 | C16 | H11 | H12 | 120.0° | 120.0° |
| C12 | C16 | H11 | H13 | 120.0° | 120.0° |
| C12 | C16 | H12 | H13 | 120.0° | 120.0° |
| C16 | C12 | C17 | H14 | 49.6° | 180.0° |
| C16 | C12 | C17 | H15 | 68.9° | 60.0° |
| C13 | C12 | C17 | H4 | 118.9° | 120.0° |
| C12 | C13 | C14 | H5 | 120.9° | 120.0° |
| C12 | C13 | C14 | H6 | 120.9° | 120.0° |
| C12 | C13 | C14 | C15 | 18.7° | 59.9° |
| C13 | C12 | C17 | C11 | 46.6° | 60.0° |
| C12 | C13 | H5 | H6 | 117.2° | 120.1° |
| C12 | C13 | C14 | H7 | 138.8° | 180.0° |
| C12 | C13 | C14 | H8 | 101.4° | 60.0° |
| C13 | C12 | C16 | H11 | 180.0° | 59.9° |
| C13 | C12 | C16 | H12 | 60.0° | 179.9° |
| C13 | C12 | C16 | H13 | 60.0° | 60.0° |
| C13 | C12 | C17 | H14 | 74.1° | 60.0° |
| C13 | C12 | C17 | H15 | 167.3° | 180.0° |
| C17 | C12 | C13 | C14 | 34.2° | 60.0° |
| C12 | C17 | C11 | C15 | 4.7° | 60.0° |
| C12 | C17 | C11 | C10 | 110.8° | 180.0° |
| C12 | C17 | C11 | H14 | 120.7° | 120.0° |
| C12 | C17 | C11 | H15 | 120.7° | 119.9° |
| C12 | C17 | C11 | H3 | 127.2° | 60.0° |
| C17 | C12 | C13 | H5 | 155.0° | 59.9° |
| C17 | C12 | C13 | H6 | 86.7° | 180.0° |
| C17 | C12 | C16 | H11 | 53.4° | 179.9° |
| C17 | C12 | C16 | H12 | 66.6° | 60.0° |
| C17 | C12 | C16 | H13 | 173.4° | 60.0° |
| C12 | C17 | H14 | H15 | 117.8° | 119.9° |
| O2 | C3 | C4 | C2 | 179.1° | 180.0° |
| O2 | C3 | C4 | C5 | 179.4° | 179.9° |
| O2 | C3 | C2 | C1 | 179.6° | 179.9° |
| O2 | C3 | C2 | H16 | 0.5° | 0.0° |
| O2 | C3 | C4 | H17 | 0.6° | 0.0° |
| C13 | C14 | C15 | H7 | 120.1° | 120.1° |
| C13 | C14 | C15 | H8 | 120.1° | 119.9° |
| C13 | C14 | C15 | C11 | 62.1° | 60.0° |
| C14 | C13 | C12 | H4 | 84.8° | 180.0° |
| C14 | C13 | H5 | H6 | 117.2° | 119.9° |
| C13 | C14 | H7 | H8 | 119.7° | 120.0° |
| C13 | C14 | C15 | H9 | 58.2° | 180.0° |
| C13 | C14 | C15 | H10 | 177.6° | 60.0° |
| C3 | C4 | C5 | H17 | 180.0° | 180.0° |
| C3 | C4 | C5 | C6 | 179.9° | 180.0° |
| C3 | C4 | C5 | C9 | 0.5° | 0.2° |
| C4 | C3 | C2 | C1 | 0.4° | 0.1° |
| C4 | C3 | C2 | H16 | 179.6° | 180.0° |
| C4 | C3 | O2 | H23 | 180.0° | 90.0° |
| C4 | C5 | C6 | C9 | 179.6° | 179.8° |
| C4 | C5 | C6 | C7 | 144.5° | 146.0° |
| C5 | C4 | C3 | C2 | 0.3° | 0.0° |
| C4 | C5 | C9 | C1 | 1.2° | 0.4° |
| C4 | C5 | C9 | C8 | 178.9° | 179.9° |
| C4 | C5 | C6 | H18 | 95.6° | 25.8° |
| C4 | C5 | C6 | H19 | 24.6° | 93.9° |
| C5 | C6 | C7 | H18 | 119.9° | 120.2° |
| C5 | C6 | C7 | H19 | 119.9° | 120.1° |
| C5 | C6 | C7 | C10 | 178.8° | 69.4° |
| C5 | C6 | C7 | N1 | 55.3° | 51.1° |
| C6 | C5 | C9 | C1 | 179.2° | 179.8° |
| C6 | C5 | C9 | C8 | 0.7° | 0.4° |
| C6 | C5 | C4 | H17 | 0.1° | 0.1° |
| C5 | C6 | H18 | H19 | 120.3° | 119.8° |
| C5 | C6 | C7 | H20 | 65.0° | 171.4° |
| C6 | C7 | C10 | N1 | 121.7° | 121.5° |
| C6 | C7 | C10 | H20 | 116.1° | 119.3° |
| C6 | C7 | C10 | C11 | 177.4° | 174.9° |
| C7 | C6 | C5 | C9 | 35.1° | 34.2° |
| C6 | C7 | N1 | H20 | 119.8° | 120.4° |
| C6 | C7 | N1 | C8 | 43.3° | 37.5° |
| C6 | C7 | C10 | H1 | 56.6° | 54.9° |
| C6 | C7 | C10 | H2 | 61.8° | 65.1° |
| C7 | C6 | H18 | H19 | 120.3° | 119.8° |
| C6 | C7 | N1 | H21 | 136.8° | 142.4° |
| C3 | C2 | C1 | H16 | 180.0° | 179.9° |
| C3 | C2 | C1 | C9 | 0.2° | 0.3° |
| C3 | C2 | C1 | O1 | 179.6° | 180.0° |
| C2 | C3 | C4 | H17 | 179.7° | 180.0° |
| C2 | C3 | O2 | H23 | 0.9° | 90.0° |
| C14 | C15 | C11 | H9 | 120.3° | 120.1° |
| C14 | C15 | C11 | H10 | 120.3° | 120.0° |
| C14 | C15 | C11 | C10 | 169.8° | 180.0° |
| C14 | C15 | C11 | C17 | 49.7° | 60.0° |
| C14 | C15 | C11 | H3 | 72.8° | 60.0° |
| C15 | C14 | C13 | H5 | 102.1° | 60.1° |
| C15 | C14 | C13 | H6 | 139.6° | 180.0° |
| C15 | C14 | H7 | H8 | 119.7° | 120.0° |
| C14 | C15 | H9 | H10 | 119.0° | 120.0° |
| C15 | C11 | C10 | C7 | 179.9° | 174.4° |
| C15 | C11 | C10 | C17 | 120.9° | 120.0° |
| C15 | C11 | C10 | H3 | 117.3° | 120.1° |
| C15 | C11 | C17 | H3 | 122.5° | 120.0° |
| C15 | C11 | C10 | H1 | 59.1° | 65.5° |
| C15 | C11 | C10 | H2 | 59.3° | 54.4° |
| C11 | C15 | C14 | H7 | 177.8° | 180.0° |
| C11 | C15 | C14 | H8 | 58.0° | 60.0° |
| C11 | C15 | H9 | H10 | 119.0° | 119.9° |
| C15 | C11 | C17 | H14 | 116.0° | 60.0° |
| C15 | C11 | C17 | H15 | 125.4° | 179.9° |
| C7 | C10 | C11 | H1 | 120.8° | 120.0° |
| C7 | C10 | C11 | H2 | 120.8° | 120.0° |
| C7 | C10 | C11 | C17 | 59.2° | 65.6° |
| C10 | C7 | N1 | H20 | 121.7° | 119.3° |
| C10 | C7 | N1 | C8 | 161.8° | 82.9° |
| C7 | C10 | H1 | H2 | 117.5° | 120.0° |
| C7 | C10 | C11 | H3 | 62.6° | 54.4° |
| C10 | C7 | C6 | H18 | 58.9° | 50.8° |
| C10 | C7 | C6 | H19 | 61.3° | 170.5° |
| C10 | C7 | N1 | H21 | 18.2° | 97.2° |
| C10 | C11 | C17 | H3 | 121.9° | 120.0° |
| C11 | C10 | C7 | N1 | 55.7° | 63.6° |
| C11 | C10 | H1 | H2 | 117.5° | 119.9° |
| C10 | C11 | C15 | H9 | 49.5° | 60.0° |
| C10 | C11 | C15 | H10 | 69.8° | 59.9° |
| C10 | C11 | C17 | H14 | 128.4° | 60.0° |
| C10 | C11 | C17 | H15 | 9.9° | 60.1° |
| C11 | C10 | C7 | H20 | 66.5° | 55.7° |
| C17 | C11 | C10 | H1 | 179.9° | 54.4° |
| C17 | C11 | C10 | H2 | 61.6° | 174.4° |
| C11 | C17 | C12 | H4 | 72.3° | 180.0° |
| C17 | C11 | C15 | H9 | 70.6° | 179.9° |
| C17 | C11 | C15 | H10 | 170.1° | 60.0° |
| C11 | C17 | H14 | H15 | 117.8° | 120.0° |
| C5 | C9 | C1 | C2 | 1.0° | 0.5° |
| C5 | C9 | C1 | C8 | 179.9° | 179.4° |
| C5 | C9 | C8 | N1 | 15.7° | 17.6° |
| C5 | C9 | C1 | O1 | 179.6° | 179.9° |
| C5 | C9 | C8 | O4 | 168.9° | 162.4° |
| C9 | C5 | C4 | H17 | 179.5° | 179.8° |
| C9 | C5 | C6 | H18 | 84.8° | 154.4° |
| C9 | C5 | C6 | H19 | 155.0° | 85.9° |
| C7 | N1 | C8 | C9 | 7.3° | 2.5° |
| C7 | N1 | C8 | H21 | 180.0° | 179.9° |
| C7 | N1 | C8 | O4 | 167.9° | 177.5° |
| N1 | C7 | C10 | H1 | 65.1° | 176.4° |
| N1 | C7 | C10 | H2 | 176.5° | 56.4° |
| N1 | C7 | C6 | H18 | 64.5° | 171.2° |
| N1 | C7 | C6 | H19 | 175.3° | 69.1° |
| C2 | C1 | C9 | O1 | 179.4° | 179.7° |
| C2 | C1 | C9 | C8 | 179.1° | 179.9° |
| C2 | C1 | O1 | H22 | 176.2° | 90.0° |
| C1 | C9 | C8 | N1 | 164.4° | 161.8° |
| C1 | C9 | C8 | O4 | 11.0° | 18.1° |
| C9 | C1 | C2 | H16 | 179.8° | 179.8° |
| C9 | C1 | O1 | H22 | 4.4° | 90.3° |
| C9 | C8 | N1 | O4 | 175.2° | 180.0° |
| C8 | C9 | C1 | O1 | 0.3° | 0.4° |
| C9 | C8 | N1 | H21 | 172.7° | 177.4° |
| C8 | N1 | C7 | H20 | 76.5° | 157.8° |
| O1 | C1 | C2 | H16 | 0.4° | 0.1° |
| O4 | C8 | N1 | H21 | 12.1° | 2.7° |
| H1 | C10 | C11 | H3 | 58.3° | 174.4° |
| H1 | C10 | C7 | H20 | 172.7° | 64.3° |
| H2 | C10 | C11 | H3 | 176.7° | 65.6° |
| H2 | C10 | C7 | H20 | 54.3° | 175.6° |
| H3 | C11 | C15 | H9 | 166.9° | 60.1° |
| H3 | C11 | C15 | H10 | 47.6° | 180.0° |
| H3 | C11 | C17 | H14 | 6.5° | 180.0° |
| H3 | C11 | C17 | H15 | 112.1° | 59.9° |
| H4 | C12 | C13 | H5 | 36.1° | 60.1° |
| H4 | C12 | C13 | H6 | 154.3° | 60.0° |
| H4 | C12 | C16 | H11 | 64.1° | 60.0° |
| H4 | C12 | C16 | H12 | 176.0° | 60.0° |
| H4 | C12 | C16 | H13 | 55.9° | 180.0° |
| H4 | C12 | C17 | H14 | 167.0° | 60.0° |
| H4 | C12 | C17 | H15 | 48.4° | 60.0° |
| H5 | C13 | C14 | H7 | 18.0° | 60.0° |
| H5 | C13 | C14 | H8 | 137.8° | 180.0° |
| H6 | C13 | C14 | H7 | 100.3° | 60.0° |
| H6 | C13 | C14 | H8 | 19.5° | 60.1° |
| H7 | C14 | C15 | H9 | 61.9° | 59.9° |
| H7 | C14 | C15 | H10 | 57.5° | 60.0° |
| H8 | C14 | C15 | H9 | 178.3° | 60.1° |
| H8 | C14 | C15 | H10 | 62.3° | 180.0° |
| H11 | C16 | H12 | H13 | 120.0° | 120.0° |
| H18 | C6 | C7 | H20 | 175.1° | 68.4° |
| H19 | C6 | C7 | H20 | 54.9° | 51.3° |
| H20 | C7 | N1 | H21 | 103.5° | 22.1° |
