XVU
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C21 | N19 | sing | 1.47Å | 1.47Å | |
| C20 | N19 | sing | 1.47Å | 1.47Å | |
| N19 | C18 | sing | 1.47Å | 1.48Å | |
| C18 | C17 | sing | 1.53Å | 1.53Å | |
| C17 | C15 | sing | 1.51Å | 1.52Å | |
| C15 | C16 | doub | 1.38Å | 1.40Å | Aromatic |
| C15 | C14 | sing | 1.38Å | 1.39Å | Aromatic |
| C16 | C11 | sing | 1.38Å | 1.40Å | Aromatic |
| C14 | C13 | doub | 1.38Å | 1.39Å | Aromatic |
| C08 | C06 | sing | 1.51Å | 1.51Å | |
| C08 | C09 | sing | 1.53Å | 1.53Å | |
| N02 | C02 | sing | 1.39Å | 1.35Å | |
| N01 | C06 | doub | 1.32Å | 1.35Å | Aromatic |
| N01 | C02 | sing | 1.32Å | 1.34Å | Aromatic |
| C11 | C09 | sing | 1.51Å | 1.52Å | |
| C11 | C12 | doub | 1.38Å | 1.39Å | Aromatic |
| C06 | C05 | sing | 1.38Å | 1.39Å | Aromatic |
| C02 | C03 | doub | 1.39Å | 1.40Å | Aromatic |
| C13 | C12 | sing | 1.39Å | 1.38Å | Aromatic |
| C13 | F13 | sing | 1.35Å | 1.34Å | |
| C12 | F12 | sing | 1.35Å | 1.35Å | |
| C05 | C04 | doub | 1.39Å | 1.39Å | Aromatic |
| C03 | C04 | sing | 1.38Å | 1.39Å | Aromatic |
| C04 | C07 | sing | 1.51Å | 1.51Å | |
| C14 | H1 | sing | 1.08Å | 1.08Å | |
| C20 | H2 | sing | 1.09Å | 1.10Å | |
| C20 | H3 | sing | 1.09Å | 1.10Å | |
| C20 | H4 | sing | 1.09Å | 1.10Å | |
| C21 | H5 | sing | 1.09Å | 1.10Å | |
| C21 | H6 | sing | 1.09Å | 1.10Å | |
| C21 | H7 | sing | 1.09Å | 1.10Å | |
| C03 | H8 | sing | 1.08Å | 1.08Å | |
| C05 | H9 | sing | 1.08Å | 1.08Å | |
| C07 | H10 | sing | 1.09Å | 1.10Å | |
| C07 | H11 | sing | 1.09Å | 1.10Å | |
| C07 | H12 | sing | 1.09Å | 1.10Å | |
| C08 | H13 | sing | 1.09Å | 1.10Å | |
| C08 | H14 | sing | 1.09Å | 1.10Å | |
| C09 | H15 | sing | 1.09Å | 1.10Å | |
| C09 | H16 | sing | 1.09Å | 1.10Å | |
| C16 | H17 | sing | 1.08Å | 1.08Å | |
| C17 | H18 | sing | 1.09Å | 1.10Å | |
| C17 | H19 | sing | 1.09Å | 1.10Å | |
| C18 | H20 | sing | 1.09Å | 1.10Å | |
| C18 | H21 | sing | 1.09Å | 1.10Å | |
| N02 | H22 | sing | 0.97Å | 1.00Å | |
| N02 | H23 | sing | 0.97Å | 1.00Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C21 | N19 | C20 | 107.9° | 111.0° |
| C21 | N19 | C18 | 109.9° | 111.0° |
| N19 | C21 | H5 | 109.5° | 109.5° |
| N19 | C21 | H6 | 109.5° | 109.5° |
| N19 | C21 | H7 | 109.5° | 109.4° |
| C20 | N19 | C18 | 111.3° | 111.0° |
| N19 | C20 | H2 | 109.5° | 109.5° |
| N19 | C20 | H3 | 109.5° | 109.4° |
| N19 | C20 | H4 | 109.5° | 109.5° |
| N19 | C18 | C17 | 112.8° | 109.5° |
| N19 | C18 | H20 | 108.6° | 109.5° |
| N19 | C18 | H21 | 108.6° | 109.5° |
| C18 | C17 | C15 | 109.6° | 109.5° |
| C18 | C17 | H18 | 109.4° | 109.5° |
| C18 | C17 | H19 | 109.4° | 109.4° |
| C17 | C18 | H20 | 108.7° | 109.4° |
| C17 | C18 | H21 | 108.7° | 109.5° |
| C17 | C15 | C16 | 121.9° | 120.0° |
| C17 | C15 | C14 | 118.6° | 120.0° |
| C15 | C17 | H18 | 109.4° | 109.5° |
| C15 | C17 | H19 | 109.5° | 109.5° |
| C16 | C15 | C14 | 119.5° | 120.1° |
| C15 | C16 | C11 | 120.3° | 120.1° |
| C15 | C16 | H17 | 119.9° | 120.0° |
| C15 | C14 | C13 | 119.8° | 120.0° |
| C15 | C14 | H1 | 120.1° | 120.0° |
| C16 | C11 | C09 | 123.2° | 120.0° |
| C16 | C11 | C12 | 119.4° | 120.0° |
| C11 | C16 | H17 | 119.9° | 119.9° |
| C14 | C13 | C12 | 120.9° | 120.0° |
| C14 | C13 | F13 | 120.4° | 120.0° |
| C13 | C14 | H1 | 120.1° | 120.1° |
| C06 | C08 | C09 | 102.0° | 109.5° |
| C08 | C06 | N01 | 119.2° | 119.5° |
| C08 | C06 | C05 | 120.7° | 119.6° |
| C06 | C08 | H13 | 111.3° | 109.5° |
| C06 | C08 | H14 | 111.3° | 109.4° |
| C08 | C09 | C11 | 116.3° | 109.5° |
| C09 | C08 | H13 | 111.3° | 109.5° |
| C09 | C08 | H14 | 111.3° | 109.5° |
| C08 | C09 | H15 | 107.7° | 109.5° |
| C08 | C09 | H16 | 107.7° | 109.5° |
| N02 | C02 | N01 | 117.7° | 119.7° |
| N02 | C02 | C03 | 121.1° | 119.7° |
| C02 | N02 | H22 | 109.5° | 120.0° |
| C02 | N02 | H23 | 109.4° | 120.0° |
| C06 | N01 | C02 | 121.1° | 121.6° |
| N01 | C06 | C05 | 120.0° | 120.9° |
| N01 | C02 | C03 | 121.2° | 120.7° |
| C09 | C11 | C12 | 117.4° | 120.0° |
| C11 | C09 | H15 | 107.7° | 109.5° |
| C11 | C09 | H16 | 107.7° | 109.4° |
| C11 | C12 | C13 | 120.1° | 119.9° |
| C11 | C12 | F12 | 121.0° | 120.1° |
| C06 | C05 | C04 | 120.0° | 119.4° |
| C06 | C05 | H9 | 120.0° | 120.3° |
| C02 | C03 | C04 | 118.6° | 119.1° |
| C02 | C03 | H8 | 120.7° | 120.4° |
| C12 | C13 | F13 | 118.8° | 120.0° |
| C13 | C12 | F12 | 118.8° | 120.0° |
| C05 | C04 | C03 | 119.1° | 118.5° |
| C05 | C04 | C07 | 120.0° | 120.8° |
| C04 | C05 | H9 | 120.0° | 120.3° |
| C03 | C04 | C07 | 121.0° | 120.7° |
| C04 | C03 | H8 | 120.7° | 120.5° |
| C04 | C07 | H10 | 109.5° | 109.5° |
| C04 | C07 | H11 | 109.5° | 109.5° |
| C04 | C07 | H12 | 109.5° | 109.5° |
| H2 | C20 | H3 | 109.5° | 109.4° |
| H2 | C20 | H4 | 109.4° | 109.5° |
| H3 | C20 | H4 | 109.4° | 109.5° |
| H5 | C21 | H6 | 109.4° | 109.5° |
| H5 | C21 | H7 | 109.4° | 109.5° |
| H6 | C21 | H7 | 109.5° | 109.5° |
| H10 | C07 | H11 | 109.5° | 109.5° |
| H10 | C07 | H12 | 109.5° | 109.5° |
| H11 | C07 | H12 | 109.5° | 109.5° |
| H13 | C08 | H14 | 109.5° | 109.4° |
| H15 | C09 | H16 | 109.4° | 109.5° |
| H18 | C17 | H19 | 109.5° | 109.5° |
| H20 | C18 | H21 | 109.5° | 109.5° |
| H22 | N02 | H23 | 109.5° | 120.1° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C21 | N19 | C20 | C18 | 120.6° | 123.9° |
| C21 | N19 | C18 | C17 | 134.7° | 66.0° |
| C21 | N19 | C20 | H2 | 180.0° | 56.1° |
| C21 | N19 | C20 | H3 | 60.0° | 176.0° |
| C21 | N19 | C20 | H4 | 60.0° | 64.0° |
| N19 | C21 | H5 | H6 | 120.0° | 120.0° |
| N19 | C21 | H5 | H7 | 120.0° | 120.0° |
| N19 | C21 | H6 | H7 | 120.0° | 120.0° |
| C21 | N19 | C18 | H20 | 104.7° | 174.0° |
| C21 | N19 | C18 | H21 | 14.2° | 54.0° |
| C20 | N19 | C18 | C17 | 105.8° | 170.0° |
| N19 | C20 | H2 | H3 | 120.0° | 119.9° |
| N19 | C20 | H2 | H4 | 120.0° | 120.0° |
| N19 | C20 | H3 | H4 | 120.0° | 120.0° |
| C20 | N19 | C21 | H5 | 180.0° | 60.0° |
| C20 | N19 | C21 | H6 | 60.0° | 180.0° |
| C20 | N19 | C21 | H7 | 60.0° | 60.0° |
| C20 | N19 | C18 | H20 | 14.7° | 50.0° |
| C20 | N19 | C18 | H21 | 133.7° | 70.0° |
| N19 | C18 | C17 | H20 | 120.5° | 120.0° |
| N19 | C18 | C17 | H21 | 120.5° | 120.0° |
| N19 | C18 | C17 | C15 | 110.9° | 180.0° |
| C18 | N19 | C20 | H2 | 59.4° | 180.0° |
| C18 | N19 | C20 | H3 | 179.4° | 60.0° |
| C18 | N19 | C20 | H4 | 60.6° | 60.0° |
| C18 | N19 | C21 | H5 | 58.5° | 64.0° |
| C18 | N19 | C21 | H6 | 61.5° | 56.0° |
| C18 | N19 | C21 | H7 | 178.5° | 176.1° |
| N19 | C18 | C17 | H18 | 129.1° | 60.0° |
| N19 | C18 | C17 | H19 | 9.1° | 60.0° |
| N19 | C18 | H20 | H21 | 118.4° | 120.0° |
| C18 | C17 | C15 | H18 | 120.0° | 120.0° |
| C18 | C17 | C15 | H19 | 120.0° | 120.0° |
| C18 | C17 | C15 | C16 | 127.3° | 90.0° |
| C18 | C17 | C15 | C14 | 51.9° | 89.7° |
| C18 | C17 | H18 | H19 | 119.9° | 120.0° |
| C17 | C18 | H20 | H21 | 118.5° | 120.0° |
| C17 | C15 | C16 | C14 | 179.2° | 179.6° |
| C17 | C15 | C16 | C11 | 179.2° | 179.7° |
| C17 | C15 | C14 | C13 | 179.5° | 179.7° |
| C17 | C15 | C14 | H1 | 0.5° | 0.4° |
| C17 | C15 | C16 | H17 | 0.8° | 0.4° |
| C15 | C17 | H18 | H19 | 120.0° | 120.0° |
| C15 | C17 | C18 | H20 | 9.6° | 60.0° |
| C15 | C17 | C18 | H21 | 128.6° | 60.0° |
| C15 | C16 | C11 | H17 | 180.0° | 179.9° |
| C16 | C15 | C14 | C13 | 0.3° | 0.1° |
| C15 | C16 | C11 | C09 | 179.6° | 180.0° |
| C15 | C16 | C11 | C12 | 0.2° | 0.0° |
| C16 | C15 | C14 | H1 | 179.7° | 180.0° |
| C16 | C15 | C17 | H18 | 112.7° | 150.0° |
| C16 | C15 | C17 | H19 | 7.3° | 30.0° |
| C14 | C15 | C16 | C11 | 0.0° | 0.1° |
| C15 | C14 | C13 | H1 | 180.0° | 179.9° |
| C15 | C14 | C13 | C12 | 0.3° | 0.0° |
| C15 | C14 | C13 | F13 | 179.9° | 180.0° |
| C14 | C15 | C16 | H17 | 180.0° | 180.0° |
| C14 | C15 | C17 | H18 | 68.1° | 30.3° |
| C14 | C15 | C17 | H19 | 171.9° | 150.3° |
| C16 | C11 | C09 | C08 | 0.3° | 100.0° |
| C16 | C11 | C09 | C12 | 179.8° | 179.9° |
| C16 | C11 | C12 | C13 | 0.2° | 0.1° |
| C16 | C11 | C12 | F12 | 179.9° | 180.0° |
| C16 | C11 | C09 | H15 | 121.3° | 140.0° |
| C16 | C11 | C09 | H16 | 120.8° | 20.0° |
| C14 | C13 | C12 | C11 | 0.1° | 0.1° |
| C14 | C13 | C12 | F13 | 179.6° | 180.0° |
| C14 | C13 | C12 | F12 | 179.8° | 180.0° |
| C06 | C08 | C09 | H13 | 118.8° | 120.1° |
| C06 | C08 | C09 | H14 | 118.8° | 120.0° |
| C08 | C06 | N01 | C05 | 177.3° | 180.0° |
| C08 | C06 | N01 | C02 | 179.0° | 180.0° |
| C06 | C08 | C09 | C11 | 173.3° | 180.0° |
| C08 | C06 | C05 | C04 | 178.1° | 180.0° |
| C08 | C06 | C05 | H9 | 1.9° | 0.0° |
| C06 | C08 | H13 | H14 | 123.5° | 120.0° |
| C06 | C08 | C09 | H15 | 65.7° | 60.1° |
| C06 | C08 | C09 | H16 | 52.3° | 60.0° |
| C09 | C08 | C06 | N01 | 85.0° | 55.0° |
| C08 | C09 | C11 | H15 | 121.0° | 120.0° |
| C08 | C09 | C11 | H16 | 121.0° | 120.0° |
| C08 | C09 | C11 | C12 | 179.9° | 79.9° |
| C09 | C08 | C06 | C05 | 92.3° | 125.0° |
| C09 | C08 | H13 | H14 | 123.4° | 120.0° |
| C08 | C09 | H15 | H16 | 116.9° | 120.0° |
| N02 | C02 | N01 | C06 | 179.9° | 179.7° |
| N02 | C02 | N01 | C03 | 178.1° | 179.8° |
| N02 | C02 | C03 | C04 | 178.9° | 179.7° |
| N02 | C02 | C03 | H8 | 1.0° | 0.3° |
| C02 | N02 | H22 | H23 | 120.0° | 180.0° |
| C06 | N01 | C02 | C03 | 1.7° | 0.0° |
| N01 | C06 | C05 | C04 | 0.9° | 0.0° |
| N01 | C06 | C05 | H9 | 179.1° | 180.0° |
| N01 | C06 | C08 | H13 | 33.9° | 65.0° |
| N01 | C06 | C08 | H14 | 156.3° | 175.0° |
| C02 | N01 | C06 | C05 | 1.7° | 0.0° |
| N01 | C02 | C03 | C04 | 0.9° | 0.0° |
| N01 | C02 | C03 | H8 | 179.1° | 180.0° |
| N01 | C02 | N02 | H22 | 0.0° | 179.7° |
| N01 | C02 | N02 | H23 | 120.0° | 0.2° |
| C09 | C11 | C12 | C13 | 179.6° | 180.0° |
| C09 | C11 | C12 | F12 | 0.3° | 0.1° |
| C11 | C09 | C08 | H13 | 54.5° | 60.0° |
| C11 | C09 | C08 | H14 | 67.9° | 60.0° |
| C11 | C09 | H15 | H16 | 116.9° | 119.9° |
| C09 | C11 | C16 | H17 | 0.4° | 0.1° |
| C11 | C12 | C13 | F12 | 179.9° | 179.9° |
| C11 | C12 | C13 | F13 | 179.6° | 179.9° |
| C12 | C11 | C09 | H15 | 58.9° | 40.1° |
| C12 | C11 | C09 | H16 | 59.1° | 160.0° |
| C12 | C11 | C16 | H17 | 179.8° | 179.9° |
| C06 | C05 | C04 | H9 | 180.0° | 179.9° |
| C06 | C05 | C04 | C03 | 0.0° | 0.0° |
| C06 | C05 | C04 | C07 | 179.1° | 180.0° |
| C05 | C06 | C08 | H13 | 148.9° | 115.0° |
| C05 | C06 | C08 | H14 | 26.5° | 5.0° |
| C02 | C03 | C04 | C05 | 0.0° | 0.0° |
| C02 | C03 | C04 | H8 | 180.0° | 180.0° |
| C02 | C03 | C04 | C07 | 179.2° | 180.0° |
| C03 | C02 | N02 | H22 | 178.1° | 0.0° |
| C03 | C02 | N02 | H23 | 58.1° | 180.0° |
| C12 | C13 | C14 | H1 | 179.7° | 179.9° |
| F13 | C13 | C12 | F12 | 0.3° | 0.0° |
| F13 | C13 | C14 | H1 | 0.1° | 0.1° |
| C05 | C04 | C03 | C07 | 179.2° | 180.0° |
| C05 | C04 | C03 | H8 | 179.9° | 180.0° |
| C05 | C04 | C07 | H10 | 89.6° | 90.0° |
| C05 | C04 | C07 | H11 | 150.4° | 30.0° |
| C05 | C04 | C07 | H12 | 30.4° | 150.0° |
| C03 | C04 | C05 | H9 | 180.0° | 180.0° |
| C03 | C04 | C07 | H10 | 89.6° | 90.0° |
| C03 | C04 | C07 | H11 | 30.4° | 150.0° |
| C03 | C04 | C07 | H12 | 150.4° | 30.0° |
| C07 | C04 | C03 | H8 | 0.9° | 0.0° |
| C07 | C04 | C05 | H9 | 0.8° | 0.0° |
| C04 | C07 | H10 | H11 | 120.0° | 120.0° |
| C04 | C07 | H10 | H12 | 120.0° | 120.0° |
| C04 | C07 | H11 | H12 | 120.0° | 120.0° |
| H2 | C20 | H3 | H4 | 119.9° | 120.1° |
| H5 | C21 | H6 | H7 | 120.0° | 120.0° |
| H10 | C07 | H11 | H12 | 120.0° | 120.0° |
| H13 | C08 | C09 | H15 | 175.5° | 60.0° |
| H13 | C08 | C09 | H16 | 66.5° | 180.0° |
| H14 | C08 | C09 | H15 | 53.1° | 180.0° |
| H14 | C08 | C09 | H16 | 171.1° | 60.0° |
| H18 | C17 | C18 | H20 | 110.4° | 180.0° |
| H18 | C17 | C18 | H21 | 8.6° | 60.0° |
| H19 | C17 | C18 | H20 | 129.6° | 60.0° |
| H19 | C17 | C18 | H21 | 111.3° | 180.0° |
