D4H
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C19 | C18 | doub | 1.38Å | 1.37Å | Aromatic |
| C19 | C02 | sing | 1.38Å | 1.41Å | Aromatic |
| C18 | C17 | sing | 1.38Å | 1.38Å | Aromatic |
| C01 | C02 | sing | 1.51Å | 1.49Å | |
| C02 | C03 | doub | 1.38Å | 1.39Å | Aromatic |
| C17 | C04 | doub | 1.38Å | 1.41Å | Aromatic |
| C03 | C04 | sing | 1.38Å | 1.39Å | Aromatic |
| C04 | C05 | sing | 1.51Å | 1.53Å | |
| C11 | C10 | doub | 1.38Å | 1.41Å | Aromatic |
| C11 | C06 | sing | 1.38Å | 1.39Å | Aromatic |
| C10 | C09 | sing | 1.38Å | 1.39Å | Aromatic |
| C05 | C06 | sing | 1.51Å | 1.53Å | |
| C05 | C12 | sing | 1.53Å | 1.57Å | |
| C06 | C07 | doub | 1.38Å | 1.40Å | Aromatic |
| C09 | C08 | doub | 1.38Å | 1.39Å | Aromatic |
| C07 | C08 | sing | 1.38Å | 1.40Å | Aromatic |
| C12 | N13 | sing | 1.49Å | 1.30Å | |
| C12 | C16 | sing | 1.54Å | 1.60Å | |
| N13 | C14 | sing | 1.49Å | 1.63Å | |
| C16 | C15 | sing | 1.54Å | 1.52Å | |
| C14 | C15 | sing | 1.54Å | 1.37Å | |
| C14 | H1 | sing | 1.09Å | 1.10Å | |
| C14 | H2 | sing | 1.09Å | 1.10Å | |
| C10 | H3 | sing | 1.08Å | 1.08Å | |
| C11 | H4 | sing | 1.08Å | 1.08Å | |
| C12 | H5 | sing | 1.09Å | 1.10Å | |
| C01 | H6 | sing | 1.09Å | 1.10Å | |
| C01 | H7 | sing | 1.09Å | 1.10Å | |
| C01 | H8 | sing | 1.09Å | 1.10Å | |
| C03 | H9 | sing | 1.08Å | 1.08Å | |
| C05 | H10 | sing | 1.09Å | 1.10Å | |
| C07 | H11 | sing | 1.08Å | 1.08Å | |
| C08 | H12 | sing | 1.08Å | 1.08Å | |
| C09 | H13 | sing | 1.08Å | 1.08Å | |
| C15 | H14 | sing | 1.09Å | 1.10Å | |
| C15 | H15 | sing | 1.09Å | 1.10Å | |
| C16 | H16 | sing | 1.09Å | 1.10Å | |
| C16 | H17 | sing | 1.09Å | 1.10Å | |
| C17 | H18 | sing | 1.08Å | 1.08Å | |
| C18 | H19 | sing | 1.08Å | 1.08Å | |
| C19 | H20 | sing | 1.08Å | 1.08Å | |
| N13 | H21 | sing | 1.01Å | 1.00Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C18 | C19 | C02 | 119.7° | 120.0° |
| C19 | C18 | C17 | 119.9° | 120.0° |
| C19 | C18 | H19 | 120.1° | 120.0° |
| C18 | C19 | H20 | 120.2° | 120.0° |
| C19 | C02 | C01 | 116.6° | 120.0° |
| C19 | C02 | C03 | 121.4° | 120.0° |
| C02 | C19 | H20 | 120.2° | 120.0° |
| C18 | C17 | C04 | 120.8° | 120.0° |
| C18 | C17 | H18 | 119.6° | 120.0° |
| C17 | C18 | H19 | 120.1° | 120.0° |
| C01 | C02 | C03 | 121.9° | 120.0° |
| C02 | C01 | H6 | 109.5° | 109.5° |
| C02 | C01 | H7 | 109.5° | 109.5° |
| C02 | C01 | H8 | 109.5° | 109.4° |
| C02 | C03 | C04 | 118.5° | 120.0° |
| C02 | C03 | H9 | 120.7° | 120.0° |
| C17 | C04 | C03 | 119.7° | 120.0° |
| C17 | C04 | C05 | 120.0° | 120.0° |
| C04 | C17 | H18 | 119.6° | 120.0° |
| C03 | C04 | C05 | 120.2° | 120.0° |
| C04 | C03 | H9 | 120.8° | 120.0° |
| C04 | C05 | C06 | 110.8° | 109.5° |
| C04 | C05 | C12 | 110.6° | 109.5° |
| C04 | C05 | H10 | 107.2° | 109.5° |
| C10 | C11 | C06 | 119.8° | 119.9° |
| C11 | C10 | C09 | 121.2° | 120.0° |
| C11 | C10 | H3 | 119.4° | 120.0° |
| C10 | C11 | H4 | 120.1° | 120.0° |
| C11 | C06 | C05 | 122.8° | 120.0° |
| C11 | C06 | C07 | 118.8° | 120.0° |
| C06 | C11 | H4 | 120.1° | 120.0° |
| C10 | C09 | C08 | 118.9° | 120.0° |
| C09 | C10 | H3 | 119.4° | 120.0° |
| C10 | C09 | H13 | 120.6° | 120.0° |
| C06 | C05 | C12 | 114.0° | 109.4° |
| C05 | C06 | C07 | 118.4° | 120.0° |
| C06 | C05 | H10 | 107.1° | 109.5° |
| C05 | C12 | N13 | 109.3° | 110.4° |
| C05 | C12 | C16 | 108.0° | 110.4° |
| C05 | C12 | H5 | 110.2° | 110.4° |
| C12 | C05 | H10 | 106.8° | 109.5° |
| C06 | C07 | C08 | 120.9° | 120.0° |
| C06 | C07 | H11 | 119.6° | 120.0° |
| C09 | C08 | C07 | 120.4° | 120.0° |
| C09 | C08 | H12 | 119.8° | 120.0° |
| C08 | C09 | H13 | 120.5° | 120.0° |
| C08 | C07 | H11 | 119.5° | 120.0° |
| C07 | C08 | H12 | 119.8° | 120.0° |
| N13 | C12 | C16 | 104.8° | 104.6° |
| C12 | N13 | C14 | 109.8° | 104.2° |
| N13 | C12 | H5 | 114.5° | 110.4° |
| C12 | N13 | H21 | 109.4° | 111.0° |
| C12 | C16 | C15 | 103.7° | 105.1° |
| C16 | C12 | H5 | 109.8° | 110.4° |
| C12 | C16 | H16 | 110.9° | 110.4° |
| C12 | C16 | H17 | 110.9° | 110.3° |
| N13 | C14 | C15 | 106.1° | 104.6° |
| N13 | C14 | H1 | 110.3° | 110.4° |
| N13 | C14 | H2 | 110.3° | 110.5° |
| C14 | N13 | H21 | 109.4° | 111.0° |
| C16 | C15 | C14 | 106.7° | 105.0° |
| C16 | C15 | H14 | 110.2° | 110.3° |
| C16 | C15 | H15 | 110.2° | 110.4° |
| C15 | C16 | H16 | 110.9° | 110.3° |
| C15 | C16 | H17 | 110.9° | 110.3° |
| C15 | C14 | H1 | 110.3° | 110.4° |
| C15 | C14 | H2 | 110.3° | 110.4° |
| C14 | C15 | H14 | 110.2° | 110.3° |
| C14 | C15 | H15 | 110.2° | 110.3° |
| H1 | C14 | H2 | 109.5° | 110.4° |
| H6 | C01 | H7 | 109.5° | 109.5° |
| H6 | C01 | H8 | 109.5° | 109.5° |
| H7 | C01 | H8 | 109.4° | 109.5° |
| H14 | C15 | H15 | 109.5° | 110.3° |
| H16 | C16 | H17 | 109.5° | 110.3° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C18 | C19 | C02 | H20 | 180.0° | 179.5° |
| C19 | C18 | C17 | H19 | 180.0° | 179.8° |
| C18 | C19 | C02 | C01 | 178.9° | 179.8° |
| C18 | C19 | C02 | C03 | 1.3° | 0.5° |
| C19 | C18 | C17 | C04 | 0.1° | 0.2° |
| C19 | C18 | C17 | H18 | 179.9° | 179.7° |
| C02 | C19 | C18 | C17 | 0.1° | 0.5° |
| C19 | C02 | C01 | C03 | 179.8° | 179.7° |
| C19 | C02 | C03 | C04 | 2.3° | 0.3° |
| C19 | C02 | C01 | H6 | 89.9° | 90.3° |
| C19 | C02 | C01 | H7 | 150.1° | 29.7° |
| C19 | C02 | C01 | H8 | 30.1° | 149.7° |
| C19 | C02 | C03 | H9 | 177.7° | 179.8° |
| C02 | C19 | C18 | H19 | 179.9° | 179.7° |
| C18 | C17 | C04 | H18 | 180.0° | 179.9° |
| C18 | C17 | C04 | C03 | 0.9° | 0.0° |
| C18 | C17 | C04 | C05 | 178.8° | 180.0° |
| C17 | C18 | C19 | H20 | 179.9° | 180.0° |
| C01 | C02 | C03 | C04 | 177.9° | 180.0° |
| C02 | C01 | H6 | H7 | 120.0° | 120.0° |
| C02 | C01 | H6 | H8 | 120.0° | 120.0° |
| C02 | C01 | H7 | H8 | 120.0° | 120.0° |
| C01 | C02 | C03 | H9 | 2.1° | 0.1° |
| C01 | C02 | C19 | H20 | 1.1° | 0.2° |
| C02 | C03 | C04 | C17 | 2.1° | 0.1° |
| C02 | C03 | C04 | H9 | 180.0° | 179.9° |
| C02 | C03 | C04 | C05 | 179.9° | 180.0° |
| C03 | C02 | C01 | H6 | 89.9° | 90.0° |
| C03 | C02 | C01 | H7 | 30.1° | 150.0° |
| C03 | C02 | C01 | H8 | 150.1° | 30.0° |
| C03 | C02 | C19 | H20 | 178.7° | 180.0° |
| C17 | C04 | C03 | C05 | 177.9° | 180.0° |
| C17 | C04 | C05 | C06 | 46.3° | 67.9° |
| C17 | C04 | C05 | C12 | 81.1° | 52.0° |
| C17 | C04 | C03 | H9 | 177.9° | 180.0° |
| C17 | C04 | C05 | H10 | 162.9° | 172.1° |
| C04 | C17 | C18 | H19 | 179.9° | 180.0° |
| C03 | C04 | C05 | C06 | 135.8° | 112.1° |
| C03 | C04 | C05 | C12 | 96.7° | 127.9° |
| C03 | C04 | C05 | H10 | 19.3° | 7.9° |
| C03 | C04 | C17 | H18 | 179.1° | 179.9° |
| C04 | C05 | C06 | C11 | 97.0° | 112.2° |
| C04 | C05 | C06 | C12 | 125.5° | 120.0° |
| C04 | C05 | C06 | H10 | 116.6° | 120.1° |
| C04 | C05 | C12 | H10 | 116.3° | 120.1° |
| C04 | C05 | C06 | C07 | 83.2° | 67.8° |
| C04 | C05 | C12 | N13 | 59.1° | 61.4° |
| C04 | C05 | C12 | C16 | 172.6° | 176.7° |
| C04 | C05 | C12 | H5 | 67.5° | 60.9° |
| C05 | C04 | C03 | H9 | 0.1° | 0.0° |
| C05 | C04 | C17 | H18 | 1.2° | 0.0° |
| C10 | C11 | C06 | H4 | 180.0° | 180.0° |
| C11 | C10 | C09 | H3 | 180.0° | 179.8° |
| C10 | C11 | C06 | C05 | 179.5° | 180.0° |
| C10 | C11 | C06 | C07 | 0.3° | 0.0° |
| C11 | C10 | C09 | C08 | 0.6° | 0.0° |
| C11 | C10 | C09 | H13 | 179.4° | 179.7° |
| C06 | C11 | C10 | C09 | 0.0° | 0.0° |
| C11 | C06 | C05 | C07 | 179.8° | 180.0° |
| C11 | C06 | C05 | C12 | 28.5° | 127.8° |
| C11 | C06 | C07 | C08 | 0.0° | 0.0° |
| C06 | C11 | C10 | H3 | 180.0° | 179.8° |
| C11 | C06 | C05 | H10 | 146.4° | 7.9° |
| C11 | C06 | C07 | H11 | 180.0° | 179.9° |
| C10 | C09 | C08 | H13 | 180.0° | 179.7° |
| C10 | C09 | C08 | C07 | 0.9° | 0.0° |
| C09 | C10 | C11 | H4 | 180.0° | 180.0° |
| C10 | C09 | C08 | H12 | 179.1° | 180.0° |
| C06 | C05 | C12 | H10 | 118.1° | 120.0° |
| C05 | C06 | C07 | C08 | 179.8° | 180.0° |
| C06 | C05 | C12 | N13 | 175.3° | 178.6° |
| C06 | C05 | C12 | C16 | 61.7° | 63.4° |
| C05 | C06 | C11 | H4 | 0.5° | 0.0° |
| C06 | C05 | C12 | H5 | 58.1° | 59.1° |
| C05 | C06 | C07 | H11 | 0.2° | 0.0° |
| C12 | C05 | C06 | C07 | 151.2° | 52.2° |
| C05 | C12 | N13 | C16 | 115.6° | 118.8° |
| C05 | C12 | N13 | H5 | 124.1° | 122.4° |
| C05 | C12 | C16 | H5 | 120.1° | 122.4° |
| C05 | C12 | N13 | C14 | 96.4° | 158.3° |
| C05 | C12 | C16 | C15 | 87.4° | 142.6° |
| C05 | C12 | C16 | H16 | 153.5° | 98.5° |
| C05 | C12 | C16 | H17 | 31.6° | 23.7° |
| C05 | C12 | N13 | H21 | 23.6° | 38.8° |
| C06 | C07 | C08 | C09 | 0.6° | 0.0° |
| C06 | C07 | C08 | H11 | 180.0° | 179.9° |
| C07 | C06 | C11 | H4 | 179.7° | 180.0° |
| C07 | C06 | C05 | H10 | 33.4° | 172.2° |
| C06 | C07 | C08 | H12 | 179.4° | 180.0° |
| C09 | C08 | C07 | H12 | 180.0° | 180.0° |
| C08 | C09 | C10 | H3 | 179.4° | 179.8° |
| C09 | C08 | C07 | H11 | 179.4° | 179.9° |
| C07 | C08 | C09 | H13 | 179.1° | 179.7° |
| N13 | C12 | C16 | H5 | 123.4° | 118.8° |
| C12 | N13 | C14 | H21 | 120.0° | 119.5° |
| N13 | C12 | C16 | C15 | 29.1° | 23.8° |
| C12 | N13 | C14 | C15 | 2.3° | 39.4° |
| C12 | N13 | C14 | H1 | 117.2° | 79.3° |
| C12 | N13 | C14 | H2 | 121.8° | 158.2° |
| N13 | C12 | C05 | H10 | 57.2° | 58.6° |
| N13 | C12 | C16 | H16 | 90.0° | 142.7° |
| N13 | C12 | C16 | H17 | 148.1° | 95.1° |
| C16 | C12 | N13 | C14 | 19.2° | 39.4° |
| C12 | C16 | C15 | H16 | 119.1° | 118.9° |
| C12 | C16 | C15 | H17 | 119.1° | 118.9° |
| C12 | C16 | C15 | C14 | 27.8° | 0.0° |
| C16 | C12 | C05 | H10 | 56.3° | 56.6° |
| C12 | C16 | C15 | H14 | 147.3° | 118.9° |
| C12 | C16 | C15 | H15 | 91.8° | 118.9° |
| C12 | C16 | H16 | H17 | 122.6° | 122.2° |
| C16 | C12 | N13 | H21 | 139.2° | 80.1° |
| N13 | C14 | C15 | C16 | 16.9° | 23.8° |
| N13 | C14 | C15 | H1 | 119.5° | 118.8° |
| N13 | C14 | C15 | H2 | 119.5° | 118.9° |
| N13 | C14 | H1 | H2 | 121.5° | 122.5° |
| C14 | N13 | C12 | H5 | 139.5° | 79.4° |
| N13 | C14 | C15 | H14 | 136.4° | 95.0° |
| N13 | C14 | C15 | H15 | 102.7° | 142.8° |
| C16 | C15 | C14 | H14 | 119.5° | 118.9° |
| C16 | C15 | C14 | H15 | 119.6° | 119.0° |
| C16 | C15 | C14 | H1 | 136.3° | 94.9° |
| C16 | C15 | C14 | H2 | 102.6° | 142.7° |
| C15 | C16 | C12 | H5 | 152.5° | 94.9° |
| C16 | C15 | H14 | H15 | 121.3° | 122.2° |
| C15 | C16 | H16 | H17 | 122.7° | 122.2° |
| C15 | C14 | H1 | H2 | 121.6° | 122.3° |
| C14 | C15 | H14 | H15 | 121.3° | 122.2° |
| C14 | C15 | C16 | H16 | 91.3° | 118.9° |
| C14 | C15 | C16 | H17 | 146.8° | 118.9° |
| C15 | C14 | N13 | H21 | 122.3° | 80.1° |
| H1 | C14 | C15 | H14 | 104.1° | 146.2° |
| H1 | C14 | C15 | H15 | 16.8° | 24.0° |
| H1 | C14 | N13 | H21 | 2.8° | 161.2° |
| H2 | C14 | C15 | H14 | 16.9° | 23.9° |
| H2 | C14 | C15 | H15 | 137.8° | 98.3° |
| H2 | C14 | N13 | H21 | 118.2° | 38.7° |
| H3 | C10 | C11 | H4 | 0.0° | 0.3° |
| H3 | C10 | C09 | H13 | 0.6° | 0.0° |
| H5 | C12 | C05 | H10 | 176.2° | 179.0° |
| H5 | C12 | C16 | H16 | 33.4° | 24.0° |
| H5 | C12 | C16 | H17 | 88.5° | 146.2° |
| H5 | C12 | N13 | H21 | 100.5° | 161.1° |
| H6 | C01 | H7 | H8 | 120.0° | 120.0° |
| H11 | C07 | C08 | H12 | 0.6° | 0.0° |
| H12 | C08 | C09 | H13 | 0.9° | 0.3° |
| H14 | C15 | C16 | H16 | 28.2° | 122.2° |
| H14 | C15 | C16 | H17 | 93.6° | 0.0° |
| H15 | C15 | C16 | H16 | 149.1° | 0.0° |
| H15 | C15 | C16 | H17 | 27.3° | 122.1° |
| H18 | C17 | C18 | H19 | 0.0° | 0.1° |
| H19 | C18 | C19 | H20 | 0.1° | 0.2° |
