D3Q
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C12 | C11 | doub | 1.38Å | 1.37Å | Aromatic |
| C12 | C13 | sing | 1.38Å | 1.40Å | Aromatic |
| C11 | C10 | sing | 1.38Å | 1.41Å | Aromatic |
| C13 | C14 | doub | 1.38Å | 1.41Å | Aromatic |
| C10 | C09 | doub | 1.38Å | 1.41Å | Aromatic |
| C14 | C09 | sing | 1.38Å | 1.38Å | Aromatic |
| C09 | C08 | sing | 1.51Å | 1.54Å | |
| C06 | C05 | doub | 1.38Å | 1.38Å | Aromatic |
| C06 | C07 | sing | 1.38Å | 1.42Å | Aromatic |
| C05 | C04 | sing | 1.38Å | 1.39Å | Aromatic |
| C08 | C07 | sing | 1.51Å | 1.56Å | |
| C08 | C15 | sing | 1.53Å | 1.53Å | |
| C07 | C20 | doub | 1.38Å | 1.35Å | Aromatic |
| C04 | C03 | doub | 1.39Å | 1.40Å | Aromatic |
| C15 | N16 | sing | 1.48Å | 1.64Å | |
| C15 | C19 | sing | 1.55Å | 1.38Å | |
| C20 | C03 | sing | 1.39Å | 1.40Å | Aromatic |
| N16 | C17 | sing | 1.47Å | 1.34Å | |
| C03 | O02 | sing | 1.36Å | 1.44Å | |
| O02 | C01 | sing | 1.43Å | 1.39Å | |
| C19 | C18 | sing | 1.55Å | 1.55Å | |
| C17 | C18 | sing | 1.54Å | 1.60Å | |
| C12 | H1 | sing | 1.08Å | 1.08Å | |
| C13 | H2 | sing | 1.08Å | 1.08Å | |
| C14 | H3 | sing | 1.08Å | 1.08Å | |
| C15 | H4 | sing | 1.09Å | 1.10Å | |
| C01 | H5 | sing | 1.09Å | 1.10Å | |
| C01 | H6 | sing | 1.09Å | 1.10Å | |
| C01 | H7 | sing | 1.09Å | 1.10Å | |
| C04 | H8 | sing | 1.08Å | 1.08Å | |
| C05 | H9 | sing | 1.08Å | 1.08Å | |
| C06 | H10 | sing | 1.08Å | 1.08Å | |
| C08 | H11 | sing | 1.09Å | 1.10Å | |
| C10 | H12 | sing | 1.08Å | 1.08Å | |
| C11 | H13 | sing | 1.08Å | 1.08Å | |
| C17 | H14 | sing | 1.09Å | 1.10Å | |
| C17 | H15 | sing | 1.09Å | 1.10Å | |
| C18 | H16 | sing | 1.09Å | 1.10Å | |
| C18 | H17 | sing | 1.09Å | 1.10Å | |
| C19 | H18 | sing | 1.09Å | 1.10Å | |
| C19 | H19 | sing | 1.09Å | 1.10Å | |
| C20 | H20 | sing | 1.08Å | 1.08Å | |
| N16 | H21 | sing | 1.01Å | 1.00Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C11 | C12 | C13 | 120.3° | 120.0° |
| C12 | C11 | C10 | 120.1° | 120.0° |
| C11 | C12 | H1 | 119.8° | 120.0° |
| C12 | C11 | H13 | 120.0° | 120.0° |
| C12 | C13 | C14 | 119.6° | 120.0° |
| C13 | C12 | H1 | 119.9° | 120.0° |
| C12 | C13 | H2 | 120.2° | 120.0° |
| C11 | C10 | C09 | 120.0° | 120.0° |
| C11 | C10 | H12 | 120.0° | 120.0° |
| C10 | C11 | H13 | 119.9° | 120.0° |
| C13 | C14 | C09 | 120.6° | 120.0° |
| C14 | C13 | H2 | 120.2° | 120.0° |
| C13 | C14 | H3 | 119.7° | 120.0° |
| C10 | C09 | C14 | 119.4° | 120.0° |
| C10 | C09 | C08 | 122.2° | 120.0° |
| C09 | C10 | H12 | 120.0° | 120.0° |
| C14 | C09 | C08 | 118.4° | 120.1° |
| C09 | C14 | H3 | 119.7° | 119.9° |
| C09 | C08 | C07 | 111.5° | 109.4° |
| C09 | C08 | C15 | 112.8° | 109.5° |
| C09 | C08 | H11 | 107.7° | 109.5° |
| C05 | C06 | C07 | 118.7° | 120.1° |
| C06 | C05 | C04 | 120.4° | 120.1° |
| C06 | C05 | H9 | 119.8° | 119.9° |
| C05 | C06 | H10 | 120.6° | 120.0° |
| C06 | C07 | C08 | 122.0° | 120.0° |
| C06 | C07 | C20 | 121.4° | 120.1° |
| C07 | C06 | H10 | 120.6° | 120.0° |
| C05 | C04 | C03 | 119.8° | 119.9° |
| C05 | C04 | H8 | 120.1° | 120.0° |
| C04 | C05 | H9 | 119.8° | 120.0° |
| C07 | C08 | C15 | 109.5° | 109.4° |
| C08 | C07 | C20 | 116.5° | 119.9° |
| C07 | C08 | H11 | 107.3° | 109.5° |
| C08 | C15 | N16 | 106.4° | 110.3° |
| C08 | C15 | C19 | 113.8° | 110.4° |
| C08 | C15 | H4 | 111.1° | 110.5° |
| C15 | C08 | H11 | 107.8° | 109.5° |
| C07 | C20 | C03 | 119.5° | 119.9° |
| C07 | C20 | H20 | 120.2° | 120.1° |
| C04 | C03 | C20 | 120.1° | 119.9° |
| C04 | C03 | O02 | 122.0° | 120.1° |
| C03 | C04 | H8 | 120.1° | 120.0° |
| N16 | C15 | C19 | 102.0° | 104.8° |
| C15 | N16 | C17 | 110.0° | 108.6° |
| N16 | C15 | H4 | 109.5° | 110.4° |
| C15 | N16 | H21 | 109.3° | 111.0° |
| C15 | C19 | C18 | 107.9° | 101.7° |
| C19 | C15 | H4 | 113.4° | 110.4° |
| C15 | C19 | H18 | 109.8° | 111.0° |
| C15 | C19 | H19 | 109.9° | 111.0° |
| C20 | C03 | O02 | 117.9° | 120.0° |
| C03 | C20 | H20 | 120.2° | 120.0° |
| N16 | C17 | C18 | 107.1° | 107.2° |
| N16 | C17 | H14 | 110.0° | 109.9° |
| N16 | C17 | H15 | 110.1° | 110.1° |
| C17 | N16 | H21 | 109.4° | 111.0° |
| C03 | O02 | C01 | 114.0° | 117.0° |
| O02 | C01 | H5 | 109.5° | 109.5° |
| O02 | C01 | H6 | 109.4° | 109.5° |
| O02 | C01 | H7 | 109.4° | 109.5° |
| C19 | C18 | C17 | 101.4° | 103.0° |
| C19 | C18 | H16 | 111.4° | 110.7° |
| C19 | C18 | H17 | 111.4° | 110.9° |
| C18 | C19 | H18 | 109.9° | 111.0° |
| C18 | C19 | H19 | 109.9° | 111.0° |
| C18 | C17 | H14 | 110.0° | 109.9° |
| C18 | C17 | H15 | 110.0° | 109.9° |
| C17 | C18 | H16 | 111.5° | 110.7° |
| C17 | C18 | H17 | 111.5° | 110.7° |
| H5 | C01 | H6 | 109.5° | 109.4° |
| H5 | C01 | H7 | 109.5° | 109.4° |
| H6 | C01 | H7 | 109.5° | 109.5° |
| H14 | C17 | H15 | 109.5° | 109.9° |
| H16 | C18 | H17 | 109.5° | 110.6° |
| H18 | C19 | H19 | 109.5° | 110.9° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C11 | C12 | C13 | H1 | 180.0° | 179.8° |
| C12 | C11 | C10 | H13 | 180.0° | 179.9° |
| C11 | C12 | C13 | C14 | 0.1° | 0.1° |
| C12 | C11 | C10 | C09 | 2.1° | 0.2° |
| C11 | C12 | C13 | H2 | 179.9° | 180.0° |
| C12 | C11 | C10 | H12 | 177.9° | 179.9° |
| C13 | C12 | C11 | C10 | 1.1° | 0.2° |
| C12 | C13 | C14 | H2 | 180.0° | 179.9° |
| C12 | C13 | C14 | C09 | 0.0° | 0.1° |
| C12 | C13 | C14 | H3 | 180.0° | 180.0° |
| C13 | C12 | C11 | H13 | 178.9° | 180.0° |
| C11 | C10 | C09 | H12 | 180.0° | 179.9° |
| C11 | C10 | C09 | C14 | 2.0° | 0.1° |
| C11 | C10 | C09 | C08 | 178.7° | 179.9° |
| C10 | C11 | C12 | H1 | 178.9° | 179.7° |
| C13 | C14 | C09 | C10 | 1.0° | 0.1° |
| C13 | C14 | C09 | H3 | 180.0° | 179.9° |
| C13 | C14 | C09 | C08 | 179.7° | 179.9° |
| C14 | C13 | C12 | H1 | 179.9° | 179.7° |
| C10 | C09 | C14 | C08 | 179.3° | 180.0° |
| C10 | C09 | C08 | C07 | 43.5° | 111.8° |
| C10 | C09 | C08 | C15 | 80.2° | 128.3° |
| C10 | C09 | C14 | H3 | 179.0° | 180.0° |
| C10 | C09 | C08 | H11 | 161.0° | 8.2° |
| C09 | C10 | C11 | H13 | 177.9° | 180.0° |
| C14 | C09 | C08 | C07 | 135.8° | 68.2° |
| C14 | C09 | C08 | C15 | 100.5° | 51.7° |
| C09 | C14 | C13 | H2 | 180.0° | 180.0° |
| C14 | C09 | C08 | H11 | 18.3° | 171.8° |
| C14 | C09 | C10 | H12 | 178.0° | 180.0° |
| C09 | C08 | C07 | C06 | 95.4° | 68.5° |
| C09 | C08 | C07 | C15 | 125.5° | 120.0° |
| C09 | C08 | C07 | H11 | 117.7° | 120.0° |
| C09 | C08 | C15 | H11 | 118.7° | 120.1° |
| C09 | C08 | C07 | C20 | 84.9° | 111.8° |
| C09 | C08 | C15 | N16 | 62.1° | 59.1° |
| C09 | C08 | C15 | C19 | 173.5° | 174.4° |
| C08 | C09 | C14 | H3 | 0.3° | 0.0° |
| C09 | C08 | C15 | H4 | 57.0° | 63.2° |
| C08 | C09 | C10 | H12 | 1.3° | 0.0° |
| C05 | C06 | C07 | H10 | 180.0° | 180.0° |
| C06 | C05 | C04 | H9 | 180.0° | 179.9° |
| C05 | C06 | C07 | C08 | 179.0° | 180.0° |
| C05 | C06 | C07 | C20 | 0.6° | 0.3° |
| C06 | C05 | C04 | C03 | 0.5° | 0.1° |
| C06 | C05 | C04 | H8 | 179.5° | 180.0° |
| C07 | C06 | C05 | C04 | 0.9° | 0.1° |
| C06 | C07 | C08 | C20 | 179.7° | 179.7° |
| C06 | C07 | C08 | C15 | 30.1° | 51.4° |
| C06 | C07 | C20 | C03 | 0.1° | 0.6° |
| C07 | C06 | C05 | H9 | 179.1° | 180.0° |
| C06 | C07 | C08 | H11 | 146.8° | 171.4° |
| C06 | C07 | C20 | H20 | 180.0° | 180.0° |
| C05 | C04 | C03 | H8 | 180.0° | 179.9° |
| C05 | C04 | C03 | C20 | 0.1° | 0.3° |
| C05 | C04 | C03 | O02 | 179.7° | 180.0° |
| C04 | C05 | C06 | H10 | 179.1° | 180.0° |
| C07 | C08 | C15 | H11 | 116.5° | 120.0° |
| C07 | C08 | C15 | N16 | 173.1° | 179.0° |
| C07 | C08 | C15 | C19 | 61.7° | 65.6° |
| C08 | C07 | C20 | C03 | 179.6° | 179.8° |
| C07 | C08 | C15 | H4 | 67.8° | 56.7° |
| C08 | C07 | C06 | H10 | 1.0° | 0.1° |
| C08 | C07 | C20 | H20 | 0.4° | 0.3° |
| C15 | C08 | C07 | C20 | 149.6° | 128.2° |
| C08 | C15 | N16 | C19 | 119.4° | 118.8° |
| C08 | C15 | N16 | H4 | 120.1° | 122.4° |
| C08 | C15 | C19 | H4 | 128.3° | 122.4° |
| C08 | C15 | N16 | C17 | 97.2° | 142.9° |
| C08 | C15 | C19 | C18 | 80.8° | 155.9° |
| C08 | C15 | C19 | H18 | 159.4° | 86.0° |
| C08 | C15 | C19 | H19 | 38.9° | 37.8° |
| C08 | C15 | N16 | H21 | 22.9° | 20.7° |
| C07 | C20 | C03 | C04 | 0.3° | 0.6° |
| C07 | C20 | C03 | H20 | 180.0° | 179.5° |
| C07 | C20 | C03 | O02 | 180.0° | 179.7° |
| C20 | C07 | C06 | H10 | 179.3° | 179.7° |
| C20 | C07 | C08 | H11 | 32.8° | 8.2° |
| C04 | C03 | C20 | O02 | 179.6° | 179.7° |
| C04 | C03 | O02 | C01 | 165.5° | 0.1° |
| C03 | C04 | C05 | H9 | 179.5° | 180.0° |
| C04 | C03 | C20 | H20 | 179.7° | 180.0° |
| N16 | C15 | C19 | H4 | 117.7° | 118.8° |
| C15 | N16 | C17 | H21 | 120.1° | 122.3° |
| N16 | C15 | C19 | C18 | 33.2° | 37.1° |
| C15 | N16 | C17 | C18 | 1.4° | 1.0° |
| N16 | C15 | C08 | H11 | 56.6° | 61.0° |
| C15 | N16 | C17 | H14 | 118.3° | 118.4° |
| C15 | N16 | C17 | H15 | 121.0° | 120.5° |
| N16 | C15 | C19 | H18 | 86.5° | 155.2° |
| N16 | C15 | C19 | H19 | 153.0° | 81.0° |
| C19 | C15 | N16 | C17 | 22.2° | 24.1° |
| C15 | C19 | C18 | H18 | 119.7° | 118.1° |
| C15 | C19 | C18 | H19 | 119.8° | 118.1° |
| C15 | C19 | C18 | C17 | 33.2° | 35.7° |
| C19 | C15 | C08 | H11 | 54.8° | 54.3° |
| C15 | C19 | C18 | H16 | 151.9° | 154.0° |
| C15 | C19 | C18 | H17 | 85.5° | 82.8° |
| C15 | C19 | H18 | H19 | 120.7° | 123.9° |
| C19 | C15 | N16 | H21 | 142.3° | 98.2° |
| C20 | C03 | O02 | C01 | 14.1° | 179.7° |
| C20 | C03 | C04 | H8 | 179.9° | 179.7° |
| N16 | C17 | C18 | C19 | 17.5° | 22.3° |
| N16 | C17 | C18 | H14 | 119.6° | 119.4° |
| N16 | C17 | C18 | H15 | 119.6° | 119.6° |
| C17 | N16 | C15 | H4 | 142.7° | 94.7° |
| N16 | C17 | H14 | H15 | 121.1° | 121.2° |
| N16 | C17 | C18 | H16 | 136.2° | 140.7° |
| N16 | C17 | C18 | H17 | 101.1° | 96.3° |
| C03 | O02 | C01 | H5 | 180.0° | 180.0° |
| C03 | O02 | C01 | H6 | 60.0° | 60.1° |
| C03 | O02 | C01 | H7 | 60.0° | 60.0° |
| O02 | C03 | C04 | H8 | 0.2° | 0.1° |
| O02 | C03 | C20 | H20 | 0.0° | 0.3° |
| O02 | C01 | H5 | H6 | 120.0° | 120.0° |
| O02 | C01 | H5 | H7 | 120.0° | 120.0° |
| O02 | C01 | H6 | H7 | 120.0° | 120.1° |
| C19 | C18 | C17 | H16 | 118.7° | 118.4° |
| C19 | C18 | C17 | H17 | 118.7° | 118.6° |
| C18 | C19 | C15 | H4 | 150.9° | 81.7° |
| C19 | C18 | C17 | H14 | 137.2° | 141.7° |
| C19 | C18 | C17 | H15 | 102.1° | 97.3° |
| C19 | C18 | H16 | H17 | 123.7° | 123.3° |
| C18 | C19 | H18 | H19 | 120.7° | 123.9° |
| C18 | C17 | H14 | H15 | 121.1° | 121.0° |
| C17 | C18 | H16 | H17 | 123.8° | 123.1° |
| C17 | C18 | C19 | H18 | 86.6° | 153.8° |
| C17 | C18 | C19 | H19 | 152.9° | 82.4° |
| C18 | C17 | N16 | H21 | 121.4° | 121.3° |
| H1 | C12 | C13 | H2 | 0.1° | 0.2° |
| H1 | C12 | C11 | H13 | 1.1° | 0.2° |
| H2 | C13 | C14 | H3 | 0.0° | 0.1° |
| H4 | C15 | C08 | H11 | 175.8° | 176.7° |
| H4 | C15 | C19 | H18 | 31.2° | 36.4° |
| H4 | C15 | C19 | H19 | 89.3° | 160.2° |
| H4 | C15 | N16 | H21 | 97.3° | 143.0° |
| H5 | C01 | H6 | H7 | 120.0° | 120.0° |
| H8 | C04 | C05 | H9 | 0.5° | 0.1° |
| H9 | C05 | C06 | H10 | 0.9° | 0.1° |
| H12 | C10 | C11 | H13 | 2.1° | 0.0° |
| H14 | C17 | C18 | H16 | 104.1° | 99.9° |
| H14 | C17 | C18 | H17 | 18.5° | 23.1° |
| H14 | C17 | N16 | H21 | 1.8° | 119.3° |
| H15 | C17 | C18 | H16 | 16.6° | 21.1° |
| H15 | C17 | C18 | H17 | 139.2° | 144.1° |
| H15 | C17 | N16 | H21 | 119.0° | 1.8° |
| H16 | C18 | C19 | H18 | 32.1° | 87.9° |
| H16 | C18 | C19 | H19 | 88.4° | 36.0° |
| H17 | C18 | C19 | H18 | 154.7° | 35.3° |
| H17 | C18 | C19 | H19 | 34.2° | 159.1° |
