JBO
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C19 | C20 | doub | 1.38Å | 1.39Å | Aromatic |
| C19 | C18 | sing | 1.38Å | 1.39Å | Aromatic |
| C20 | C04 | sing | 1.38Å | 1.38Å | Aromatic |
| C16 | N17 | doub | 1.32Å | 1.33Å | Aromatic |
| C16 | C15 | sing | 1.38Å | 1.39Å | Aromatic |
| F21 | C02 | sing | 1.40Å | 1.36Å | |
| F01 | C02 | sing | 1.40Å | 1.37Å | |
| C18 | C07 | doub | 1.39Å | 1.37Å | Aromatic |
| N17 | C09 | sing | 1.32Å | 1.33Å | Aromatic |
| C04 | C02 | sing | 1.51Å | 1.58Å | |
| C04 | C05 | doub | 1.38Å | 1.38Å | Aromatic |
| C02 | F03 | sing | 1.40Å | 1.32Å | |
| C15 | C14 | doub | 1.38Å | 1.41Å | Aromatic |
| C07 | C05 | sing | 1.39Å | 1.39Å | Aromatic |
| C07 | N08 | sing | 1.40Å | 1.45Å | |
| C05 | C06 | sing | 1.51Å | 1.49Å | |
| C09 | N08 | sing | 1.38Å | 1.46Å | |
| C09 | C10 | doub | 1.41Å | 1.39Å | Aromatic |
| C14 | C10 | sing | 1.40Å | 1.38Å | Aromatic |
| C10 | C11 | sing | 1.47Å | 1.53Å | |
| O13 | C11 | doub | 1.22Å | 1.31Å | |
| C11 | O12 | sing | 1.35Å | 1.28Å | |
| C06 | H1 | sing | 1.09Å | 1.10Å | |
| C06 | H2 | sing | 1.09Å | 1.10Å | |
| C06 | H3 | sing | 1.09Å | 1.10Å | |
| C14 | H4 | sing | 1.08Å | 1.08Å | |
| C15 | H5 | sing | 1.08Å | 1.08Å | |
| C16 | H6 | sing | 1.08Å | 1.08Å | |
| C18 | H7 | sing | 1.08Å | 1.08Å | |
| C19 | H8 | sing | 1.08Å | 1.08Å | |
| C20 | H9 | sing | 1.08Å | 1.08Å | |
| N08 | H10 | sing | 0.97Å | 1.00Å | |
| O12 | H11 | sing | 0.97Å | 0.95Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C20 | C19 | C18 | 120.2° | 120.1° |
| C19 | C20 | C04 | 119.1° | 120.1° |
| C20 | C19 | H8 | 119.9° | 119.9° |
| C19 | C20 | H9 | 120.4° | 119.9° |
| C19 | C18 | C07 | 120.2° | 119.9° |
| C19 | C18 | H7 | 119.9° | 120.1° |
| C18 | C19 | H8 | 119.9° | 119.9° |
| C20 | C04 | C02 | 119.2° | 120.0° |
| C20 | C04 | C05 | 120.9° | 120.1° |
| C04 | C20 | H9 | 120.4° | 119.9° |
| N17 | C16 | C15 | 120.4° | 121.2° |
| C16 | N17 | C09 | 121.7° | 121.8° |
| N17 | C16 | H6 | 119.8° | 119.4° |
| C16 | C15 | C14 | 120.0° | 119.5° |
| C16 | C15 | H5 | 120.0° | 120.2° |
| C15 | C16 | H6 | 119.8° | 119.4° |
| F21 | C02 | F01 | 107.8° | 109.4° |
| F21 | C02 | C04 | 111.2° | 109.5° |
| F21 | C02 | F03 | 109.5° | 109.5° |
| F01 | C02 | C04 | 106.7° | 109.5° |
| F01 | C02 | F03 | 111.7° | 109.4° |
| C18 | C07 | C05 | 119.9° | 119.9° |
| C18 | C07 | N08 | 124.5° | 120.1° |
| C07 | C18 | H7 | 119.9° | 120.0° |
| N17 | C09 | N08 | 122.3° | 119.9° |
| N17 | C09 | C10 | 120.4° | 120.3° |
| C02 | C04 | C05 | 119.9° | 120.0° |
| C04 | C02 | F03 | 110.0° | 109.5° |
| C04 | C05 | C07 | 119.8° | 119.9° |
| C04 | C05 | C06 | 122.2° | 120.0° |
| C15 | C14 | C10 | 117.2° | 118.4° |
| C15 | C14 | H4 | 121.4° | 120.8° |
| C14 | C15 | H5 | 120.0° | 120.3° |
| C05 | C07 | N08 | 115.7° | 120.1° |
| C07 | C05 | C06 | 118.0° | 120.0° |
| C07 | N08 | C09 | 125.5° | 120.0° |
| C07 | N08 | H10 | 117.3° | 120.0° |
| C05 | C06 | H1 | 109.5° | 109.4° |
| C05 | C06 | H2 | 109.5° | 109.5° |
| C05 | C06 | H3 | 109.5° | 109.4° |
| N08 | C09 | C10 | 117.3° | 119.8° |
| C09 | N08 | H10 | 117.3° | 120.0° |
| C09 | C10 | C14 | 120.4° | 118.8° |
| C09 | C10 | C11 | 120.9° | 120.6° |
| C14 | C10 | C11 | 118.7° | 120.6° |
| C10 | C14 | H4 | 121.4° | 120.8° |
| C10 | C11 | O13 | 121.1° | 120.0° |
| C10 | C11 | O12 | 118.1° | 120.0° |
| O13 | C11 | O12 | 120.9° | 120.0° |
| C11 | O12 | H11 | 109.5° | 117.0° |
| H1 | C06 | H2 | 109.5° | 109.5° |
| H1 | C06 | H3 | 109.5° | 109.5° |
| H2 | C06 | H3 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C20 | C19 | C18 | H8 | 180.0° | 179.5° |
| C19 | C20 | C04 | H9 | 180.0° | 179.5° |
| C20 | C19 | C18 | C07 | 0.4° | 0.3° |
| C19 | C20 | C04 | C02 | 179.8° | 179.8° |
| C19 | C20 | C04 | C05 | 0.0° | 0.5° |
| C20 | C19 | C18 | H7 | 179.6° | 179.8° |
| C18 | C19 | C20 | C04 | 0.2° | 0.5° |
| C19 | C18 | C07 | H7 | 180.0° | 179.9° |
| C19 | C18 | C07 | C05 | 0.3° | 0.0° |
| C19 | C18 | C07 | N08 | 179.9° | 180.0° |
| C18 | C19 | C20 | H9 | 179.8° | 180.0° |
| C20 | C04 | C02 | F21 | 116.9° | 119.8° |
| C20 | C04 | C02 | F01 | 0.4° | 120.3° |
| C20 | C04 | C02 | C05 | 179.8° | 179.7° |
| C20 | C04 | C02 | F03 | 121.7° | 0.3° |
| C20 | C04 | C05 | C07 | 0.0° | 0.3° |
| C20 | C04 | C05 | C06 | 180.0° | 179.7° |
| C04 | C20 | C19 | H8 | 179.8° | 180.0° |
| N17 | C16 | C15 | H6 | 180.0° | 179.4° |
| N17 | C16 | C15 | C14 | 0.7° | 0.3° |
| C16 | N17 | C09 | N08 | 179.9° | 179.8° |
| C16 | N17 | C09 | C10 | 0.2° | 0.6° |
| N17 | C16 | C15 | H5 | 179.2° | 179.7° |
| C15 | C16 | N17 | C09 | 0.7° | 0.6° |
| C16 | C15 | C14 | H5 | 180.0° | 180.0° |
| C16 | C15 | C14 | C10 | 0.3° | 0.0° |
| C16 | C15 | C14 | H4 | 179.7° | 180.0° |
| F21 | C02 | F01 | C04 | 119.5° | 120.0° |
| F21 | C02 | F01 | F03 | 120.3° | 120.0° |
| F21 | C02 | C04 | F03 | 121.5° | 120.1° |
| F21 | C02 | C04 | C05 | 62.9° | 59.9° |
| F01 | C02 | C04 | F03 | 121.2° | 120.0° |
| F01 | C02 | C04 | C05 | 179.8° | 60.0° |
| C18 | C07 | C05 | C04 | 0.1° | 0.0° |
| C18 | C07 | C05 | N08 | 179.8° | 180.0° |
| C18 | C07 | C05 | C06 | 179.8° | 180.0° |
| C18 | C07 | N08 | C09 | 10.4° | 8.9° |
| C07 | C18 | C19 | H8 | 179.6° | 179.8° |
| C18 | C07 | N08 | H10 | 169.6° | 171.2° |
| N17 | C09 | N08 | C07 | 4.1° | 7.8° |
| N17 | C09 | N08 | C10 | 179.9° | 179.7° |
| N17 | C09 | C10 | C14 | 0.2° | 0.3° |
| N17 | C09 | C10 | C11 | 179.6° | 179.7° |
| C09 | N17 | C16 | H6 | 179.3° | 180.0° |
| N17 | C09 | N08 | H10 | 175.9° | 172.2° |
| C02 | C04 | C05 | C07 | 179.8° | 180.0° |
| C02 | C04 | C05 | C06 | 0.2° | 0.0° |
| C02 | C04 | C20 | H9 | 0.2° | 0.3° |
| C05 | C04 | C02 | F03 | 58.6° | 180.0° |
| C04 | C05 | C07 | C06 | 179.9° | 180.0° |
| C04 | C05 | C07 | N08 | 179.9° | 180.0° |
| C04 | C05 | C06 | H1 | 90.0° | 90.0° |
| C04 | C05 | C06 | H2 | 150.0° | 150.0° |
| C04 | C05 | C06 | H3 | 30.0° | 30.0° |
| C05 | C04 | C20 | H9 | 180.0° | 180.0° |
| C15 | C14 | C10 | C09 | 0.2° | 0.0° |
| C15 | C14 | C10 | H4 | 180.0° | 180.0° |
| C15 | C14 | C10 | C11 | 179.6° | 180.0° |
| C14 | C15 | C16 | H6 | 179.3° | 179.7° |
| C05 | C07 | N08 | C09 | 169.8° | 171.2° |
| C07 | C05 | C06 | H1 | 90.0° | 90.0° |
| C07 | C05 | C06 | H2 | 30.0° | 30.0° |
| C07 | C05 | C06 | H3 | 150.1° | 150.0° |
| C05 | C07 | C18 | H7 | 179.6° | 180.0° |
| C05 | C07 | N08 | H10 | 10.2° | 8.8° |
| N08 | C07 | C05 | C06 | 0.0° | 0.0° |
| C07 | N08 | C09 | H10 | 180.0° | 179.9° |
| C07 | N08 | C09 | C10 | 175.8° | 172.5° |
| N08 | C07 | C18 | H7 | 0.1° | 0.1° |
| C05 | C06 | H1 | H2 | 120.0° | 120.0° |
| C05 | C06 | H1 | H3 | 120.0° | 120.0° |
| C05 | C06 | H2 | H3 | 120.0° | 120.0° |
| N08 | C09 | C10 | C14 | 179.7° | 179.9° |
| N08 | C09 | C10 | C11 | 0.2° | 0.0° |
| C09 | C10 | C14 | C11 | 179.5° | 180.0° |
| C09 | C10 | C11 | O13 | 27.8° | 6.2° |
| C09 | C10 | C11 | O12 | 152.0° | 173.9° |
| C09 | C10 | C14 | H4 | 179.9° | 180.0° |
| C10 | C09 | N08 | H10 | 4.2° | 7.5° |
| C14 | C10 | C11 | O13 | 152.7° | 173.9° |
| C14 | C10 | C11 | O12 | 27.5° | 6.0° |
| C10 | C14 | C15 | H5 | 179.7° | 180.0° |
| C10 | C11 | O13 | O12 | 179.8° | 179.9° |
| C11 | C10 | C14 | H4 | 0.4° | 0.0° |
| C10 | C11 | O12 | H11 | 179.8° | 180.0° |
| O13 | C11 | O12 | H11 | 0.0° | 0.1° |
| H1 | C06 | H2 | H3 | 120.0° | 120.1° |
| H4 | C14 | C15 | H5 | 0.3° | 0.0° |
| H5 | C15 | C16 | H6 | 0.8° | 0.3° |
| H7 | C18 | C19 | H8 | 0.4° | 0.3° |
| H8 | C19 | C20 | H9 | 0.2° | 0.5° |
