ZFP
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C17 | C16 | sing | 1.51Å | 1.52Å | |
| C19 | C18 | sing | 1.51Å | 1.49Å | |
| C16 | C18 | doub | 1.33Å | 1.35Å | |
| C16 | C13 | sing | 1.47Å | 1.47Å | |
| C14 | C13 | doub | 1.36Å | 1.39Å | Aromatic |
| C14 | C15 | sing | 1.37Å | 1.44Å | Aromatic |
| C13 | S12 | sing | 1.76Å | 1.70Å | Aromatic |
| C15 | C07 | doub | 1.36Å | 1.39Å | Aromatic |
| S12 | C07 | sing | 1.76Å | 1.69Å | Aromatic |
| C07 | C01 | sing | 1.48Å | 1.57Å | |
| C02 | C01 | doub | 1.40Å | 1.44Å | Aromatic |
| C02 | C03 | sing | 1.38Å | 1.37Å | Aromatic |
| C01 | C06 | sing | 1.40Å | 1.35Å | Aromatic |
| C03 | C04 | doub | 1.39Å | 1.36Å | Aromatic |
| C06 | C05 | doub | 1.38Å | 1.40Å | Aromatic |
| C04 | C05 | sing | 1.39Å | 1.42Å | Aromatic |
| C04 | N08 | sing | 1.40Å | 1.41Å | |
| N08 | C11 | sing | 1.48Å | 1.46Å | |
| N08 | C09 | sing | 1.48Å | 1.51Å | |
| C11 | C10 | sing | 1.54Å | 1.49Å | |
| C09 | C10 | sing | 1.54Å | 1.45Å | |
| C10 | H1 | sing | 1.09Å | 1.10Å | |
| C10 | H2 | sing | 1.09Å | 1.10Å | |
| C15 | H3 | sing | 1.08Å | 1.08Å | |
| C17 | H4 | sing | 1.09Å | 1.10Å | |
| C17 | H5 | sing | 1.09Å | 1.10Å | |
| C17 | H6 | sing | 1.09Å | 1.10Å | |
| C02 | H7 | sing | 1.08Å | 1.08Å | |
| C03 | H8 | sing | 1.08Å | 1.08Å | |
| C05 | H9 | sing | 1.08Å | 1.08Å | |
| C06 | H10 | sing | 1.08Å | 1.08Å | |
| C09 | H11 | sing | 1.09Å | 1.10Å | |
| C09 | H12 | sing | 1.09Å | 1.10Å | |
| C11 | H13 | sing | 1.09Å | 1.10Å | |
| C11 | H14 | sing | 1.09Å | 1.10Å | |
| C14 | H15 | sing | 1.08Å | 1.08Å | |
| C18 | H16 | sing | 1.08Å | 1.08Å | |
| C19 | H17 | sing | 1.09Å | 1.10Å | |
| C19 | H18 | sing | 1.09Å | 1.10Å | |
| C19 | H19 | sing | 1.09Å | 1.10Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C17 | C16 | C18 | 120.0° | 120.0° |
| C17 | C16 | C13 | 115.5° | 120.0° |
| C16 | C17 | H4 | 109.5° | 109.5° |
| C16 | C17 | H5 | 109.5° | 109.4° |
| C16 | C17 | H6 | 109.5° | 109.5° |
| C19 | C18 | C16 | 117.6° | 120.0° |
| C19 | C18 | H16 | 121.2° | 120.0° |
| C18 | C19 | H17 | 109.5° | 109.5° |
| C18 | C19 | H18 | 109.4° | 109.5° |
| C18 | C19 | H19 | 109.5° | 109.4° |
| C18 | C16 | C13 | 124.4° | 120.0° |
| C16 | C18 | H16 | 121.2° | 120.0° |
| C16 | C13 | C14 | 119.4° | 125.2° |
| C16 | C13 | S12 | 133.2° | 125.2° |
| C13 | C14 | C15 | 112.9° | 114.7° |
| C14 | C13 | S12 | 107.3° | 109.7° |
| C13 | C14 | H15 | 123.6° | 122.6° |
| C14 | C15 | C07 | 115.1° | 114.7° |
| C14 | C15 | H3 | 122.4° | 122.6° |
| C15 | C14 | H15 | 123.5° | 122.7° |
| C13 | S12 | C07 | 98.3° | 91.2° |
| C15 | C07 | S12 | 106.4° | 109.7° |
| C15 | C07 | C01 | 118.9° | 125.1° |
| C07 | C15 | H3 | 122.5° | 122.6° |
| S12 | C07 | C01 | 134.7° | 125.2° |
| C07 | C01 | C02 | 115.3° | 120.1° |
| C07 | C01 | C06 | 123.9° | 120.0° |
| C01 | C02 | C03 | 120.0° | 119.9° |
| C02 | C01 | C06 | 120.7° | 119.9° |
| C01 | C02 | H7 | 120.0° | 120.0° |
| C02 | C03 | C04 | 119.6° | 120.1° |
| C03 | C02 | H7 | 120.0° | 120.1° |
| C02 | C03 | H8 | 120.2° | 120.0° |
| C01 | C06 | C05 | 119.1° | 119.9° |
| C01 | C06 | H10 | 120.4° | 120.1° |
| C03 | C04 | C05 | 120.6° | 120.1° |
| C03 | C04 | N08 | 116.9° | 119.9° |
| C04 | C03 | H8 | 120.2° | 119.9° |
| C06 | C05 | C04 | 120.1° | 120.1° |
| C06 | C05 | H9 | 120.0° | 119.9° |
| C05 | C06 | H10 | 120.5° | 120.0° |
| C05 | C04 | N08 | 122.6° | 119.9° |
| C04 | C05 | H9 | 119.9° | 120.0° |
| C04 | N08 | C11 | 131.6° | 111.0° |
| C04 | N08 | C09 | 133.7° | 111.1° |
| C11 | N08 | C09 | 88.6° | 90.8° |
| N08 | C11 | C10 | 90.0° | 86.1° |
| N08 | C11 | H13 | 114.1° | 113.7° |
| N08 | C11 | H14 | 114.1° | 113.9° |
| N08 | C09 | C10 | 89.9° | 86.2° |
| N08 | C09 | H11 | 114.1° | 113.8° |
| N08 | C09 | H12 | 114.1° | 113.9° |
| C11 | C10 | C09 | 89.5° | 86.5° |
| C11 | C10 | H1 | 114.2° | 113.7° |
| C11 | C10 | H2 | 114.2° | 113.7° |
| C10 | C11 | H13 | 114.1° | 113.7° |
| C10 | C11 | H14 | 114.1° | 113.8° |
| C09 | C10 | H1 | 114.2° | 113.8° |
| C09 | C10 | H2 | 114.2° | 113.7° |
| C10 | C09 | H11 | 114.1° | 113.8° |
| C10 | C09 | H12 | 114.1° | 113.7° |
| H1 | C10 | H2 | 109.5° | 112.9° |
| H4 | C17 | H5 | 109.5° | 109.5° |
| H4 | C17 | H6 | 109.5° | 109.5° |
| H5 | C17 | H6 | 109.5° | 109.5° |
| H11 | C09 | H12 | 109.4° | 112.9° |
| H13 | C11 | H14 | 109.5° | 113.0° |
| H17 | C19 | H18 | 109.5° | 109.4° |
| H17 | C19 | H19 | 109.5° | 109.5° |
| H18 | C19 | H19 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C17 | C16 | C18 | C19 | 1.3° | 0.0° |
| C17 | C16 | C18 | C13 | 178.1° | 180.0° |
| C17 | C16 | C13 | C14 | 15.7° | 65.3° |
| C17 | C16 | C13 | S12 | 167.1° | 115.0° |
| C16 | C17 | H4 | H5 | 120.0° | 120.0° |
| C16 | C17 | H4 | H6 | 120.0° | 120.0° |
| C16 | C17 | H5 | H6 | 120.0° | 120.0° |
| C17 | C16 | C18 | H16 | 178.7° | 180.0° |
| C19 | C18 | C16 | H16 | 180.0° | 180.0° |
| C19 | C18 | C16 | C13 | 176.8° | 180.0° |
| C18 | C19 | H17 | H18 | 120.0° | 120.0° |
| C18 | C19 | H17 | H19 | 120.0° | 120.0° |
| C18 | C19 | H18 | H19 | 120.0° | 120.0° |
| C18 | C16 | C13 | C14 | 162.5° | 114.7° |
| C18 | C16 | C13 | S12 | 14.7° | 65.0° |
| C18 | C16 | C17 | H4 | 180.0° | 90.0° |
| C18 | C16 | C17 | H5 | 60.0° | 150.0° |
| C18 | C16 | C17 | H6 | 60.0° | 30.0° |
| C16 | C18 | C19 | H17 | 180.0° | 60.0° |
| C16 | C18 | C19 | H18 | 60.0° | 60.0° |
| C16 | C18 | C19 | H19 | 60.0° | 180.0° |
| C16 | C13 | C14 | S12 | 177.9° | 179.7° |
| C16 | C13 | C14 | C15 | 179.2° | 179.8° |
| C16 | C13 | S12 | C07 | 178.8° | 179.8° |
| C13 | C16 | C17 | H4 | 1.8° | 90.0° |
| C13 | C16 | C17 | H5 | 121.8° | 30.0° |
| C13 | C16 | C17 | H6 | 118.3° | 150.0° |
| C16 | C13 | C14 | H15 | 0.8° | 0.2° |
| C13 | C16 | C18 | H16 | 3.2° | 0.0° |
| C13 | C14 | C15 | H15 | 180.0° | 180.0° |
| C13 | C14 | C15 | C07 | 0.7° | 0.0° |
| C14 | C13 | S12 | C07 | 1.3° | 0.0° |
| C13 | C14 | C15 | H3 | 179.3° | 179.9° |
| C15 | C14 | C13 | S12 | 1.3° | 0.0° |
| C14 | C15 | C07 | H3 | 180.0° | 180.0° |
| C14 | C15 | C07 | S12 | 0.3° | 0.0° |
| C14 | C15 | C07 | C01 | 179.2° | 180.0° |
| C13 | S12 | C07 | C15 | 1.0° | 0.0° |
| C13 | S12 | C07 | C01 | 179.6° | 180.0° |
| S12 | C13 | C14 | H15 | 178.7° | 180.0° |
| C15 | C07 | S12 | C01 | 178.6° | 180.0° |
| C15 | C07 | C01 | C02 | 42.0° | 0.2° |
| C15 | C07 | C01 | C06 | 134.6° | 180.0° |
| C07 | C15 | C14 | H15 | 179.3° | 180.0° |
| S12 | C07 | C01 | C02 | 139.5° | 179.7° |
| S12 | C07 | C01 | C06 | 43.8° | 0.0° |
| S12 | C07 | C15 | H3 | 179.7° | 180.0° |
| C07 | C01 | C02 | C06 | 176.8° | 179.7° |
| C07 | C01 | C02 | C03 | 178.8° | 179.7° |
| C07 | C01 | C06 | C05 | 178.2° | 179.7° |
| C01 | C07 | C15 | H3 | 0.8° | 0.0° |
| C07 | C01 | C02 | H7 | 1.2° | 0.3° |
| C07 | C01 | C06 | H10 | 1.8° | 0.3° |
| C01 | C02 | C03 | H7 | 180.0° | 180.0° |
| C01 | C02 | C03 | C04 | 1.0° | 0.0° |
| C02 | C01 | C06 | C05 | 1.7° | 0.0° |
| C01 | C02 | C03 | H8 | 179.0° | 180.0° |
| C02 | C01 | C06 | H10 | 178.3° | 180.0° |
| C03 | C02 | C01 | C06 | 2.0° | 0.0° |
| C02 | C03 | C04 | H8 | 180.0° | 180.0° |
| C02 | C03 | C04 | C05 | 0.1° | 0.0° |
| C02 | C03 | C04 | N08 | 179.2° | 180.0° |
| C01 | C06 | C05 | H10 | 180.0° | 180.0° |
| C01 | C06 | C05 | C04 | 0.6° | 0.0° |
| C06 | C01 | C02 | H7 | 178.0° | 180.0° |
| C01 | C06 | C05 | H9 | 179.4° | 180.0° |
| C03 | C04 | C05 | C06 | 0.4° | 0.0° |
| C03 | C04 | C05 | N08 | 179.1° | 180.0° |
| C03 | C04 | N08 | C11 | 5.8° | 36.1° |
| C03 | C04 | N08 | C09 | 137.6° | 135.6° |
| C04 | C03 | C02 | H7 | 179.0° | 180.0° |
| C03 | C04 | C05 | H9 | 179.6° | 180.0° |
| C06 | C05 | C04 | H9 | 180.0° | 180.0° |
| C06 | C05 | C04 | N08 | 179.4° | 180.0° |
| C05 | C04 | N08 | C11 | 175.1° | 143.8° |
| C05 | C04 | N08 | C09 | 41.5° | 44.4° |
| C05 | C04 | C03 | H8 | 179.9° | 180.0° |
| C04 | C05 | C06 | H10 | 179.4° | 180.0° |
| C04 | N08 | C11 | C09 | 154.5° | 113.0° |
| C04 | N08 | C11 | C10 | 144.3° | 137.6° |
| C04 | N08 | C09 | C10 | 143.0° | 137.5° |
| N08 | C04 | C03 | H8 | 0.7° | 0.0° |
| N08 | C04 | C05 | H9 | 0.6° | 0.1° |
| C04 | N08 | C09 | H11 | 26.4° | 108.2° |
| C04 | N08 | C09 | H12 | 100.4° | 23.2° |
| C04 | N08 | C11 | H13 | 99.2° | 23.3° |
| C04 | N08 | C11 | H14 | 27.7° | 108.1° |
| N08 | C11 | C10 | H13 | 116.5° | 114.2° |
| N08 | C11 | C10 | H14 | 116.6° | 114.5° |
| C11 | N08 | C09 | C10 | 10.6° | 24.6° |
| N08 | C11 | C10 | H1 | 127.1° | 138.1° |
| N08 | C11 | C10 | H2 | 105.8° | 90.8° |
| C11 | N08 | C09 | H11 | 127.1° | 138.9° |
| C11 | N08 | C09 | H12 | 106.0° | 89.7° |
| N08 | C11 | H13 | H14 | 129.2° | 131.9° |
| N08 | C09 | C10 | H11 | 116.6° | 114.4° |
| N08 | C09 | C10 | H12 | 116.6° | 114.4° |
| N08 | C09 | C10 | H1 | 126.8° | 138.1° |
| N08 | C09 | C10 | H2 | 106.2° | 90.8° |
| N08 | C09 | H11 | H12 | 129.3° | 131.8° |
| C09 | N08 | C11 | H13 | 106.3° | 89.7° |
| C09 | N08 | C11 | H14 | 126.8° | 138.9° |
| C11 | C10 | C09 | H1 | 116.5° | 114.4° |
| C11 | C10 | C09 | H2 | 116.5° | 114.4° |
| C11 | C10 | H1 | H2 | 129.5° | 131.5° |
| C11 | C10 | C09 | H11 | 126.9° | 138.0° |
| C11 | C10 | C09 | H12 | 106.3° | 90.8° |
| C10 | C11 | H13 | H14 | 129.2° | 131.7° |
| C09 | C10 | H1 | H2 | 129.5° | 131.6° |
| C10 | C09 | H11 | H12 | 129.3° | 131.6° |
| C09 | C10 | C11 | H13 | 105.9° | 90.6° |
| C09 | C10 | C11 | H14 | 127.2° | 138.1° |
| H1 | C10 | C09 | H11 | 116.6° | 107.6° |
| H1 | C10 | C09 | H12 | 10.2° | 23.6° |
| H1 | C10 | C11 | H13 | 10.6° | 23.8° |
| H1 | C10 | C11 | H14 | 116.3° | 107.5° |
| H2 | C10 | C09 | H11 | 10.4° | 23.6° |
| H2 | C10 | C09 | H12 | 137.3° | 154.8° |
| H2 | C10 | C11 | H13 | 137.6° | 155.0° |
| H2 | C10 | C11 | H14 | 10.8° | 23.7° |
| H3 | C15 | C14 | H15 | 0.7° | 0.1° |
| H4 | C17 | H5 | H6 | 120.0° | 120.0° |
| H7 | C02 | C03 | H8 | 1.0° | 0.0° |
| H9 | C05 | C06 | H10 | 0.6° | 0.1° |
| H16 | C18 | C19 | H17 | 0.0° | 120.0° |
| H16 | C18 | C19 | H18 | 120.0° | 120.0° |
| H16 | C18 | C19 | H19 | 120.0° | 0.0° |
| H17 | C19 | H18 | H19 | 120.0° | 120.0° |
