86U
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C17 | C18 | sing | 1.53Å | 1.55Å | |
| C17 | C16 | sing | 1.53Å | 1.55Å | |
| C18 | C19 | sing | 1.51Å | 1.50Å | |
| O20 | C19 | doub | 1.21Å | 1.23Å | |
| C16 | N15 | sing | 1.47Å | 1.47Å | |
| C19 | C14 | sing | 1.51Å | 1.51Å | |
| C14 | N15 | sing | 1.47Å | 1.47Å | |
| C14 | C13 | sing | 1.53Å | 1.53Å | |
| C13 | C12 | sing | 1.53Å | 1.53Å | |
| C12 | C11 | sing | 1.53Å | 1.53Å | |
| C11 | N10 | sing | 1.47Å | 1.48Å | |
| N10 | C09 | sing | 1.36Å | 1.36Å | |
| N10 | C22 | sing | 1.35Å | 1.38Å | |
| C09 | N08 | doub | 1.30Å | 1.31Å | |
| O23 | C22 | doub | 1.22Å | 1.23Å | |
| C22 | C06 | sing | 1.47Å | 1.46Å | |
| N08 | C07 | sing | 1.36Å | 1.40Å | |
| C06 | C07 | doub | 1.41Å | 1.39Å | Aromatic |
| C06 | C05 | sing | 1.39Å | 1.39Å | Aromatic |
| C07 | C24 | sing | 1.39Å | 1.39Å | Aromatic |
| C05 | C03 | doub | 1.38Å | 1.39Å | Aromatic |
| C24 | C02 | doub | 1.38Å | 1.39Å | Aromatic |
| C03 | C02 | sing | 1.39Å | 1.39Å | Aromatic |
| C03 | F40 | sing | 1.35Å | 1.35Å | |
| C02 | F41 | sing | 1.35Å | 1.35Å | |
| C18 | H1 | sing | 1.09Å | 1.10Å | |
| C18 | H2 | sing | 1.09Å | 1.10Å | |
| C17 | H3 | sing | 1.09Å | 1.10Å | |
| C17 | H4 | sing | 1.09Å | 1.10Å | |
| C16 | H5 | sing | 1.09Å | 1.10Å | |
| C16 | H6 | sing | 1.09Å | 1.10Å | |
| N15 | H7 | sing | 1.01Å | 1.00Å | |
| C14 | H9 | sing | 1.09Å | 1.10Å | |
| C13 | H10 | sing | 1.09Å | 1.10Å | |
| C13 | H11 | sing | 1.09Å | 1.10Å | |
| C12 | H12 | sing | 1.09Å | 1.10Å | |
| C12 | H13 | sing | 1.09Å | 1.10Å | |
| C11 | H14 | sing | 1.09Å | 1.10Å | |
| C11 | H15 | sing | 1.09Å | 1.10Å | |
| C05 | H16 | sing | 1.08Å | 1.08Å | |
| C24 | H17 | sing | 1.08Å | 1.08Å | |
| C09 | H18 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C18 | C17 | C16 | 110.4° | 109.1° |
| C17 | C18 | C19 | 110.0° | 108.1° |
| C17 | C18 | H1 | 109.4° | 109.7° |
| C17 | C18 | H2 | 109.4° | 109.7° |
| C18 | C17 | H3 | 109.2° | 109.5° |
| C18 | C17 | H4 | 109.2° | 109.5° |
| C17 | C16 | N15 | 111.5° | 109.9° |
| C16 | C17 | H3 | 109.2° | 109.5° |
| C16 | C17 | H4 | 109.2° | 109.5° |
| C17 | C16 | H5 | 109.0° | 109.4° |
| C17 | C16 | H6 | 109.0° | 109.4° |
| C18 | C19 | O20 | 120.5° | 121.0° |
| C18 | C19 | C14 | 119.0° | 118.0° |
| C19 | C18 | H1 | 109.3° | 109.8° |
| C19 | C18 | H2 | 109.3° | 109.7° |
| O20 | C19 | C14 | 120.5° | 121.0° |
| C16 | N15 | C14 | 109.4° | 111.1° |
| N15 | C16 | H5 | 109.0° | 109.4° |
| N15 | C16 | H6 | 108.9° | 109.4° |
| C16 | N15 | H7 | 109.5° | 111.0° |
| C19 | C14 | N15 | 108.8° | 108.3° |
| C19 | C14 | C13 | 109.5° | 109.6° |
| C19 | C14 | H9 | 109.1° | 109.6° |
| N15 | C14 | C13 | 111.0° | 109.7° |
| C14 | N15 | H7 | 109.5° | 111.2° |
| N15 | C14 | H9 | 109.6° | 109.8° |
| C14 | C13 | C12 | 109.5° | 109.4° |
| C13 | C14 | H9 | 108.8° | 109.8° |
| C14 | C13 | H10 | 109.4° | 109.5° |
| C14 | C13 | H11 | 109.5° | 109.5° |
| C13 | C12 | C11 | 109.5° | 109.5° |
| C12 | C13 | H10 | 109.5° | 109.4° |
| C12 | C13 | H11 | 109.5° | 109.4° |
| C13 | C12 | H12 | 109.5° | 109.4° |
| C13 | C12 | H13 | 109.5° | 109.5° |
| C12 | C11 | N10 | 111.0° | 109.5° |
| C11 | C12 | H12 | 109.5° | 109.5° |
| C11 | C12 | H13 | 109.5° | 109.5° |
| C12 | C11 | H14 | 109.1° | 109.5° |
| C12 | C11 | H15 | 109.1° | 109.5° |
| C11 | N10 | C09 | 119.9° | 119.7° |
| C11 | N10 | C22 | 119.9° | 119.7° |
| N10 | C11 | H14 | 109.1° | 109.5° |
| N10 | C11 | H15 | 109.1° | 109.5° |
| C09 | N10 | C22 | 120.2° | 120.6° |
| N10 | C09 | N08 | 126.3° | 123.3° |
| N10 | C09 | H18 | 116.9° | 118.3° |
| N10 | C22 | O23 | 121.4° | 121.3° |
| N10 | C22 | C06 | 116.2° | 117.4° |
| C09 | N08 | C07 | 117.1° | 121.7° |
| N08 | C09 | H18 | 116.8° | 118.4° |
| O23 | C22 | C06 | 122.4° | 121.3° |
| C22 | C06 | C07 | 119.7° | 118.0° |
| C22 | C06 | C05 | 120.1° | 121.9° |
| N08 | C07 | C06 | 120.4° | 119.0° |
| N08 | C07 | C24 | 119.8° | 121.6° |
| C07 | C06 | C05 | 120.2° | 120.1° |
| C06 | C07 | C24 | 119.8° | 119.4° |
| C06 | C05 | C03 | 120.0° | 119.5° |
| C06 | C05 | H16 | 120.0° | 120.3° |
| C07 | C24 | C02 | 120.1° | 119.7° |
| C07 | C24 | H17 | 120.0° | 120.1° |
| C05 | C03 | C02 | 120.0° | 120.5° |
| C05 | C03 | F40 | 120.0° | 119.8° |
| C03 | C05 | H16 | 120.0° | 120.2° |
| C24 | C02 | C03 | 120.0° | 120.7° |
| C24 | C02 | F41 | 120.0° | 119.6° |
| C02 | C24 | H17 | 119.9° | 120.1° |
| C02 | C03 | F40 | 120.0° | 119.8° |
| C03 | C02 | F41 | 120.0° | 119.6° |
| H1 | C18 | H2 | 109.5° | 109.8° |
| H3 | C17 | H4 | 109.5° | 109.6° |
| H5 | C16 | H6 | 109.5° | 109.3° |
| H10 | C13 | H11 | 109.5° | 109.5° |
| H12 | C12 | H13 | 109.5° | 109.5° |
| H14 | C11 | H15 | 109.5° | 109.4° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C18 | C17 | C16 | H3 | 120.2° | 119.8° |
| C18 | C17 | C16 | H4 | 120.1° | 119.9° |
| C17 | C18 | C19 | H1 | 120.1° | 119.7° |
| C17 | C18 | C19 | H2 | 120.1° | 119.6° |
| C17 | C18 | C19 | O20 | 127.0° | 131.0° |
| C18 | C17 | C16 | N15 | 29.3° | 62.8° |
| C17 | C18 | C19 | C14 | 53.0° | 49.3° |
| C17 | C18 | H1 | H2 | 119.8° | 120.6° |
| C18 | C17 | H3 | H4 | 119.6° | 120.2° |
| C18 | C17 | C16 | H5 | 149.6° | 177.0° |
| C18 | C17 | C16 | H6 | 90.9° | 57.3° |
| C16 | C17 | C18 | C19 | 28.0° | 52.4° |
| C17 | C16 | N15 | H5 | 120.3° | 120.1° |
| C17 | C16 | N15 | H6 | 120.3° | 120.1° |
| C17 | C16 | N15 | C14 | 72.2° | 65.6° |
| C16 | C17 | C18 | H1 | 148.0° | 172.1° |
| C16 | C17 | C18 | H2 | 92.1° | 67.2° |
| C16 | C17 | H3 | H4 | 119.5° | 120.2° |
| C17 | C16 | H5 | H6 | 119.1° | 119.8° |
| C17 | C16 | N15 | H7 | 47.7° | 58.7° |
| C18 | C19 | O20 | C14 | 180.0° | 179.7° |
| C18 | C19 | C14 | N15 | 13.7° | 50.6° |
| C18 | C19 | C14 | C13 | 107.8° | 170.3° |
| C19 | C18 | H1 | H2 | 119.7° | 120.7° |
| C19 | C18 | C17 | H3 | 148.1° | 67.4° |
| C19 | C18 | C17 | H4 | 92.2° | 172.3° |
| C18 | C19 | C14 | H9 | 133.3° | 69.2° |
| O20 | C19 | C14 | N15 | 166.3° | 129.7° |
| O20 | C19 | C14 | C13 | 72.2° | 10.1° |
| O20 | C19 | C18 | H1 | 6.9° | 11.3° |
| O20 | C19 | C18 | H2 | 112.9° | 109.4° |
| O20 | C19 | C14 | H9 | 46.7° | 110.5° |
| C16 | N15 | C14 | C19 | 47.7° | 56.5° |
| C16 | N15 | C14 | H7 | 120.0° | 124.2° |
| C16 | N15 | C14 | C13 | 168.3° | 176.0° |
| N15 | C16 | C17 | H3 | 90.8° | 57.0° |
| N15 | C16 | C17 | H4 | 149.5° | 177.2° |
| N15 | C16 | H5 | H6 | 119.1° | 119.8° |
| C16 | N15 | C14 | H9 | 71.5° | 63.2° |
| C19 | C14 | N15 | C13 | 120.6° | 119.6° |
| C19 | C14 | N15 | H9 | 119.2° | 119.7° |
| C19 | C14 | C13 | H9 | 119.1° | 120.5° |
| C19 | C14 | C13 | C12 | 132.6° | 175.0° |
| C14 | C19 | C18 | H1 | 173.1° | 169.0° |
| C14 | C19 | C18 | H2 | 67.1° | 70.3° |
| C19 | C14 | N15 | H7 | 72.2° | 67.7° |
| C19 | C14 | C13 | H10 | 12.6° | 55.0° |
| C19 | C14 | C13 | H11 | 107.3° | 65.1° |
| N15 | C14 | C13 | H9 | 120.7° | 120.8° |
| N15 | C14 | C13 | C12 | 107.2° | 66.2° |
| C14 | N15 | C16 | H5 | 167.5° | 174.3° |
| C14 | N15 | C16 | H6 | 48.1° | 54.6° |
| N15 | C14 | C13 | H10 | 132.8° | 173.8° |
| N15 | C14 | C13 | H11 | 12.9° | 53.7° |
| C14 | C13 | C12 | H10 | 120.0° | 120.0° |
| C14 | C13 | C12 | H11 | 120.0° | 120.0° |
| C14 | C13 | C12 | C11 | 145.9° | 180.0° |
| C13 | C14 | N15 | H7 | 48.4° | 51.9° |
| C14 | C13 | H10 | H11 | 120.0° | 120.0° |
| C14 | C13 | C12 | H12 | 94.1° | 60.0° |
| C14 | C13 | C12 | H13 | 25.9° | 60.0° |
| C13 | C12 | C11 | H12 | 120.0° | 119.9° |
| C13 | C12 | C11 | H13 | 120.0° | 120.0° |
| C13 | C12 | C11 | N10 | 77.8° | 180.0° |
| C12 | C13 | C14 | H9 | 13.5° | 54.5° |
| C12 | C13 | H10 | H11 | 120.0° | 120.0° |
| C13 | C12 | H12 | H13 | 120.0° | 120.0° |
| C13 | C12 | C11 | H14 | 162.0° | 60.0° |
| C13 | C12 | C11 | H15 | 42.4° | 59.9° |
| C12 | C11 | N10 | H14 | 120.2° | 120.0° |
| C12 | C11 | N10 | H15 | 120.2° | 120.1° |
| C12 | C11 | N10 | C09 | 121.1° | 90.0° |
| C12 | C11 | N10 | C22 | 59.0° | 89.7° |
| C11 | C12 | C13 | H10 | 25.9° | 60.0° |
| C11 | C12 | C13 | H11 | 94.1° | 60.0° |
| C11 | C12 | H12 | H13 | 120.0° | 120.1° |
| C12 | C11 | H14 | H15 | 119.3° | 120.0° |
| C11 | N10 | C09 | C22 | 180.0° | 179.7° |
| C11 | N10 | C09 | N08 | 180.0° | 179.7° |
| C11 | N10 | C22 | O23 | 0.0° | 0.1° |
| C11 | N10 | C22 | C06 | 180.0° | 180.0° |
| N10 | C11 | C12 | H12 | 42.2° | 60.0° |
| N10 | C11 | C12 | H13 | 162.2° | 60.0° |
| N10 | C11 | H14 | H15 | 119.3° | 120.0° |
| C11 | N10 | C09 | H18 | 0.0° | 0.0° |
| N10 | C09 | N08 | H18 | 180.0° | 179.7° |
| C09 | N10 | C22 | O23 | 180.0° | 179.7° |
| C09 | N10 | C22 | C06 | 0.0° | 0.3° |
| N10 | C09 | N08 | C07 | 0.0° | 0.6° |
| C09 | N10 | C11 | H14 | 118.7° | 30.0° |
| C09 | N10 | C11 | H15 | 0.8° | 150.0° |
| C22 | N10 | C09 | N08 | 0.0° | 0.6° |
| N10 | C22 | O23 | C06 | 180.0° | 179.9° |
| N10 | C22 | C06 | C07 | 0.1° | 0.0° |
| N10 | C22 | C06 | C05 | 180.0° | 180.0° |
| C22 | N10 | C11 | H14 | 61.3° | 150.2° |
| C22 | N10 | C11 | H15 | 179.2° | 30.3° |
| C22 | N10 | C09 | H18 | 180.0° | 179.7° |
| C09 | N08 | C07 | C06 | 0.0° | 0.3° |
| C09 | N08 | C07 | C24 | 180.0° | 179.7° |
| O23 | C22 | C06 | C07 | 180.0° | 179.9° |
| O23 | C22 | C06 | C05 | 0.0° | 0.0° |
| C22 | C06 | C07 | N08 | 0.1° | 0.0° |
| C22 | C06 | C07 | C05 | 179.9° | 180.0° |
| C22 | C06 | C07 | C24 | 180.0° | 180.0° |
| C22 | C06 | C05 | C03 | 180.0° | 180.0° |
| C22 | C06 | C05 | H16 | 0.0° | 0.0° |
| N08 | C07 | C06 | C24 | 180.0° | 180.0° |
| N08 | C07 | C06 | C05 | 180.0° | 180.0° |
| N08 | C07 | C24 | C02 | 180.0° | 180.0° |
| N08 | C07 | C24 | H17 | 0.0° | 0.0° |
| C07 | N08 | C09 | H18 | 180.0° | 179.7° |
| C07 | C06 | C05 | C03 | 0.1° | 0.0° |
| C06 | C07 | C24 | C02 | 0.0° | 0.0° |
| C07 | C06 | C05 | H16 | 180.0° | 180.0° |
| C06 | C07 | C24 | H17 | 179.9° | 180.0° |
| C05 | C06 | C07 | C24 | 0.0° | 0.0° |
| C06 | C05 | C03 | H16 | 180.0° | 180.0° |
| C06 | C05 | C03 | C02 | 0.0° | 0.0° |
| C06 | C05 | C03 | F40 | 180.0° | 180.0° |
| C07 | C24 | C02 | H17 | 180.0° | 180.0° |
| C07 | C24 | C02 | C03 | 0.0° | 0.0° |
| C07 | C24 | C02 | F41 | 180.0° | 180.0° |
| C05 | C03 | C02 | C24 | 0.0° | 0.1° |
| C05 | C03 | C02 | F40 | 180.0° | 180.0° |
| C05 | C03 | C02 | F41 | 180.0° | 180.0° |
| C24 | C02 | C03 | F41 | 180.0° | 180.0° |
| C24 | C02 | C03 | F40 | 180.0° | 180.0° |
| C02 | C03 | C05 | H16 | 180.0° | 179.9° |
| C03 | C02 | C24 | H17 | 180.0° | 180.0° |
| F40 | C03 | C02 | F41 | 0.0° | 0.0° |
| F40 | C03 | C05 | H16 | 0.0° | 0.0° |
| F41 | C02 | C24 | H17 | 0.0° | 0.0° |
| H1 | C18 | C17 | H3 | 91.8° | 52.3° |
| H1 | C18 | C17 | H4 | 27.9° | 68.0° |
| H2 | C18 | C17 | H3 | 28.0° | 172.9° |
| H2 | C18 | C17 | H4 | 147.8° | 52.7° |
| H3 | C17 | C16 | H5 | 29.5° | 63.1° |
| H3 | C17 | C16 | H6 | 148.9° | 177.1° |
| H4 | C17 | C16 | H5 | 90.2° | 57.1° |
| H4 | C17 | C16 | H6 | 29.2° | 62.6° |
| H5 | C16 | N15 | H7 | 72.6° | 61.4° |
| H6 | C16 | N15 | H7 | 168.0° | 178.8° |
| H7 | N15 | C14 | H9 | 168.6° | 172.6° |
| H9 | C14 | C13 | H10 | 106.5° | 65.5° |
| H9 | C14 | C13 | H11 | 133.5° | 174.5° |
| H10 | C13 | C12 | H12 | 145.9° | 179.9° |
| H10 | C13 | C12 | H13 | 94.1° | 60.1° |
| H11 | C13 | C12 | H12 | 25.9° | 60.0° |
| H11 | C13 | C12 | H13 | 145.9° | 180.0° |
| H12 | C12 | C11 | H14 | 78.0° | 179.9° |
| H12 | C12 | C11 | H15 | 162.4° | 60.0° |
| H13 | C12 | C11 | H14 | 42.0° | 60.0° |
| H13 | C12 | C11 | H15 | 77.6° | 179.9° |
