XVH
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C1 | C4 | sing | 1.48Å | 1.49Å | |
| C1 | C12 | doub | 1.40Å | 1.43Å | Aromatic |
| C1 | C16 | sing | 1.39Å | 1.41Å | Aromatic |
| C2 | C7 | doub | 1.40Å | 1.39Å | Aromatic |
| C2 | C3 | sing | 1.38Å | 1.40Å | Aromatic |
| C3 | C4 | doub | 1.40Å | 1.41Å | Aromatic |
| C4 | C5 | sing | 1.40Å | 1.44Å | Aromatic |
| C5 | C6 | doub | 1.38Å | 1.40Å | Aromatic |
| C5 | N22 | sing | 1.48Å | 1.51Å | |
| C6 | C7 | sing | 1.40Å | 1.41Å | Aromatic |
| C7 | C8 | sing | 1.48Å | 1.50Å | |
| C8 | N9 | sing | 1.35Å | 1.40Å | |
| C8 | O10 | doub | 1.22Å | 1.24Å | |
| N9 | C11 | sing | 1.46Å | 1.47Å | |
| C12 | C13 | sing | 1.38Å | 1.40Å | Aromatic |
| C13 | C14 | doub | 1.39Å | 1.41Å | Aromatic |
| C13 | C17 | sing | 1.51Å | 1.48Å | |
| C14 | N15 | sing | 1.32Å | 1.36Å | Aromatic |
| C14 | O18 | sing | 1.36Å | 1.34Å | |
| N15 | C16 | doub | 1.32Å | 1.36Å | Aromatic |
| O18 | C19 | sing | 1.43Å | 1.43Å | |
| C19 | C20 | sing | 1.53Å | 1.52Å | |
| C20 | C21 | sing | 1.53Å | 1.52Å | |
| N22 | O23 | doub | 1.22Å | 1.19Å | |
| N22 | O24 | sing | 1.22Å | 1.21Å | |
| C11 | H29 | sing | 1.09Å | 1.10Å | |
| C11 | H31 | sing | 1.09Å | 1.10Å | |
| C11 | H30 | sing | 1.09Å | 1.10Å | |
| C16 | H33 | sing | 1.08Å | 1.08Å | |
| C17 | H36 | sing | 1.09Å | 1.10Å | |
| C17 | H34 | sing | 1.09Å | 1.10Å | |
| C17 | H35 | sing | 1.09Å | 1.10Å | |
| C19 | H37 | sing | 1.09Å | 1.10Å | |
| C19 | H38 | sing | 1.09Å | 1.10Å | |
| C20 | H40 | sing | 1.09Å | 1.10Å | |
| C20 | H39 | sing | 1.09Å | 1.10Å | |
| C21 | H43 | sing | 1.09Å | 1.10Å | |
| C21 | H42 | sing | 1.09Å | 1.10Å | |
| C21 | H41 | sing | 1.09Å | 1.10Å | |
| C2 | H25 | sing | 1.08Å | 1.08Å | |
| C3 | H26 | sing | 1.08Å | 1.08Å | |
| C6 | H27 | sing | 1.08Å | 1.08Å | |
| N9 | H28 | sing | 0.97Å | 1.00Å | |
| C12 | H32 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C4 | C1 | C12 | 121.9° | 120.5° |
| C4 | C1 | C16 | 120.8° | 120.5° |
| C1 | C4 | C3 | 117.5° | 120.0° |
| C1 | C4 | C5 | 126.0° | 120.0° |
| C12 | C1 | C16 | 117.2° | 119.0° |
| C1 | C12 | C13 | 120.4° | 118.4° |
| C1 | C12 | H32 | 119.8° | 120.8° |
| C1 | C16 | N15 | 123.8° | 120.7° |
| C1 | C16 | H33 | 118.1° | 119.7° |
| C7 | C2 | C3 | 120.3° | 120.0° |
| C2 | C7 | C6 | 119.9° | 120.0° |
| C2 | C7 | C8 | 123.2° | 120.1° |
| C7 | C2 | H25 | 119.9° | 119.9° |
| C2 | C3 | C4 | 122.0° | 120.0° |
| C3 | C2 | H25 | 119.8° | 120.1° |
| C2 | C3 | H26 | 119.0° | 120.0° |
| C3 | C4 | C5 | 116.5° | 120.0° |
| C4 | C3 | H26 | 119.0° | 120.0° |
| C4 | C5 | C6 | 121.5° | 120.0° |
| C4 | C5 | N22 | 123.3° | 120.0° |
| C6 | C5 | N22 | 115.1° | 120.0° |
| C5 | C6 | C7 | 119.7° | 120.0° |
| C5 | C6 | H27 | 120.2° | 120.0° |
| C5 | N22 | O23 | 117.9° | 120.0° |
| C5 | N22 | O24 | 119.8° | 120.0° |
| C6 | C7 | C8 | 116.8° | 120.0° |
| C7 | C6 | H27 | 120.1° | 120.1° |
| C7 | C8 | N9 | 119.0° | 120.0° |
| C7 | C8 | O10 | 120.2° | 120.0° |
| N9 | C8 | O10 | 120.7° | 120.0° |
| C8 | N9 | C11 | 122.0° | 120.0° |
| C8 | N9 | H28 | 119.0° | 120.0° |
| N9 | C11 | H29 | 109.5° | 109.5° |
| N9 | C11 | H31 | 109.5° | 109.4° |
| N9 | C11 | H30 | 109.5° | 109.4° |
| C11 | N9 | H28 | 119.0° | 120.0° |
| C12 | C13 | C14 | 117.1° | 119.2° |
| C12 | C13 | C17 | 122.7° | 120.4° |
| C13 | C12 | H32 | 119.8° | 120.8° |
| C14 | C13 | C17 | 120.2° | 120.4° |
| C13 | C14 | N15 | 124.5° | 121.0° |
| C13 | C14 | O18 | 116.1° | 119.5° |
| C13 | C17 | H36 | 109.5° | 109.4° |
| C13 | C17 | H34 | 109.4° | 109.4° |
| C13 | C17 | H35 | 109.5° | 109.5° |
| N15 | C14 | O18 | 119.5° | 119.5° |
| C14 | N15 | C16 | 117.0° | 121.7° |
| C14 | O18 | C19 | 117.1° | 117.0° |
| N15 | C16 | H33 | 118.1° | 119.6° |
| O18 | C19 | C20 | 103.8° | 109.5° |
| O18 | C19 | H37 | 110.9° | 109.5° |
| O18 | C19 | H38 | 110.9° | 109.5° |
| C19 | C20 | C21 | 108.1° | 109.4° |
| C20 | C19 | H37 | 110.9° | 109.5° |
| C20 | C19 | H38 | 110.9° | 109.5° |
| C19 | C20 | H40 | 109.8° | 109.4° |
| C19 | C20 | H39 | 109.8° | 109.5° |
| C21 | C20 | H40 | 109.8° | 109.5° |
| C21 | C20 | H39 | 109.8° | 109.5° |
| C20 | C21 | H43 | 109.5° | 109.4° |
| C20 | C21 | H42 | 109.5° | 109.5° |
| C20 | C21 | H41 | 109.5° | 109.5° |
| O23 | N22 | O24 | 122.2° | 120.0° |
| H29 | C11 | H31 | 109.4° | 109.5° |
| H29 | C11 | H30 | 109.4° | 109.5° |
| H31 | C11 | H30 | 109.5° | 109.5° |
| H36 | C17 | H34 | 109.5° | 109.5° |
| H36 | C17 | H35 | 109.5° | 109.5° |
| H34 | C17 | H35 | 109.5° | 109.5° |
| H37 | C19 | H38 | 109.5° | 109.4° |
| H40 | C20 | H39 | 109.5° | 109.4° |
| H43 | C21 | H42 | 109.4° | 109.5° |
| H43 | C21 | H41 | 109.4° | 109.5° |
| H42 | C21 | H41 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C4 | C1 | C12 | C16 | 178.5° | 179.5° |
| C1 | C4 | C3 | C2 | 175.4° | 180.0° |
| C1 | C4 | C3 | C5 | 177.1° | 179.9° |
| C1 | C4 | C5 | C6 | 174.8° | 179.9° |
| C1 | C4 | C5 | N22 | 5.0° | 0.1° |
| C4 | C1 | C12 | C13 | 177.9° | 180.0° |
| C4 | C1 | C16 | N15 | 178.1° | 179.7° |
| C4 | C1 | C16 | H33 | 1.8° | 0.5° |
| C1 | C4 | C3 | H26 | 4.6° | 0.1° |
| C4 | C1 | C12 | H32 | 2.1° | 0.1° |
| C12 | C1 | C4 | C3 | 46.5° | 58.2° |
| C12 | C1 | C4 | C5 | 136.8° | 121.7° |
| C1 | C12 | C13 | H32 | 180.0° | 179.9° |
| C1 | C12 | C13 | C14 | 0.1° | 0.0° |
| C1 | C12 | C13 | C17 | 179.9° | 179.8° |
| C12 | C1 | C16 | N15 | 0.4° | 0.7° |
| C12 | C1 | C16 | H33 | 179.6° | 180.0° |
| C16 | C1 | C4 | C3 | 132.0° | 122.3° |
| C16 | C1 | C4 | C5 | 44.8° | 57.8° |
| C16 | C1 | C12 | C13 | 0.6° | 0.5° |
| C1 | C16 | N15 | C14 | 0.3° | 0.5° |
| C1 | C16 | N15 | H33 | 180.0° | 179.3° |
| C16 | C1 | C12 | H32 | 179.4° | 179.5° |
| C7 | C2 | C3 | H25 | 180.0° | 179.6° |
| C7 | C2 | C3 | C4 | 0.6° | 0.1° |
| C2 | C7 | C6 | C5 | 2.2° | 0.0° |
| C2 | C7 | C6 | C8 | 176.9° | 179.9° |
| C2 | C7 | C8 | N9 | 3.4° | 0.1° |
| C2 | C7 | C8 | O10 | 172.5° | 180.0° |
| C7 | C2 | C3 | H26 | 179.4° | 180.0° |
| C2 | C7 | C6 | H27 | 177.8° | 180.0° |
| C2 | C3 | C4 | H26 | 180.0° | 179.9° |
| C2 | C3 | C4 | C5 | 1.6° | 0.1° |
| C3 | C2 | C7 | C6 | 2.5° | 0.1° |
| C3 | C2 | C7 | C8 | 174.2° | 180.0° |
| C3 | C4 | C5 | C6 | 1.9° | 0.0° |
| C3 | C4 | C5 | N22 | 178.2° | 180.0° |
| C4 | C3 | C2 | H25 | 179.4° | 179.7° |
| C4 | C5 | C6 | N22 | 179.9° | 180.0° |
| C4 | C5 | C6 | C7 | 0.1° | 0.0° |
| C4 | C5 | N22 | O23 | 22.3° | 172.9° |
| C4 | C5 | N22 | O24 | 157.5° | 7.1° |
| C5 | C4 | C3 | H26 | 178.4° | 179.9° |
| C4 | C5 | C6 | H27 | 180.0° | 180.0° |
| C5 | C6 | C7 | H27 | 180.0° | 180.0° |
| C5 | C6 | C7 | C8 | 174.7° | 179.9° |
| C6 | C5 | N22 | O23 | 157.9° | 7.1° |
| C6 | C5 | N22 | O24 | 22.4° | 172.9° |
| N22 | C5 | C6 | C7 | 180.0° | 180.0° |
| C5 | N22 | O23 | O24 | 179.7° | 180.0° |
| N22 | C5 | C6 | H27 | 0.1° | 0.0° |
| C6 | C7 | C8 | N9 | 179.8° | 180.0° |
| C6 | C7 | C8 | O10 | 4.3° | 0.1° |
| C6 | C7 | C2 | H25 | 177.4° | 179.7° |
| C7 | C8 | N9 | O10 | 175.9° | 179.9° |
| C7 | C8 | N9 | C11 | 179.9° | 179.9° |
| C8 | C7 | C2 | H25 | 5.9° | 0.4° |
| C8 | C7 | C6 | H27 | 5.3° | 0.1° |
| C7 | C8 | N9 | H28 | 0.1° | 0.0° |
| C8 | N9 | C11 | H28 | 180.0° | 180.0° |
| C8 | N9 | C11 | H29 | 180.0° | 60.0° |
| C8 | N9 | C11 | H31 | 60.0° | 180.0° |
| C8 | N9 | C11 | H30 | 60.0° | 60.1° |
| O10 | C8 | N9 | C11 | 4.2° | 0.0° |
| O10 | C8 | N9 | H28 | 175.8° | 180.0° |
| N9 | C11 | H29 | H31 | 120.0° | 119.9° |
| N9 | C11 | H29 | H30 | 120.0° | 120.0° |
| N9 | C11 | H31 | H30 | 120.0° | 119.9° |
| C12 | C13 | C14 | C17 | 180.0° | 179.8° |
| C12 | C13 | C14 | N15 | 0.7° | 0.3° |
| C12 | C13 | C14 | O18 | 177.9° | 179.8° |
| C12 | C13 | C17 | H36 | 90.0° | 89.7° |
| C12 | C13 | C17 | H34 | 150.0° | 30.2° |
| C12 | C13 | C17 | H35 | 30.0° | 150.3° |
| C13 | C14 | N15 | O18 | 178.5° | 180.0° |
| C13 | C14 | N15 | C16 | 0.9° | 0.0° |
| C13 | C14 | O18 | C19 | 179.9° | 180.0° |
| C14 | C13 | C17 | H36 | 90.0° | 90.1° |
| C14 | C13 | C17 | H34 | 30.0° | 150.0° |
| C14 | C13 | C17 | H35 | 150.0° | 30.0° |
| C14 | C13 | C12 | H32 | 179.9° | 179.9° |
| C17 | C13 | C14 | N15 | 179.3° | 180.0° |
| C17 | C13 | C14 | O18 | 2.1° | 0.0° |
| C13 | C17 | H36 | H34 | 120.0° | 119.9° |
| C13 | C17 | H36 | H35 | 120.0° | 120.0° |
| C13 | C17 | H34 | H35 | 120.0° | 120.0° |
| C17 | C13 | C12 | H32 | 0.1° | 0.3° |
| N15 | C14 | O18 | C19 | 1.5° | 0.0° |
| C14 | N15 | C16 | H33 | 179.7° | 179.8° |
| O18 | C14 | N15 | C16 | 177.6° | 180.0° |
| C14 | O18 | C19 | C20 | 119.6° | 180.0° |
| C14 | O18 | C19 | H37 | 0.5° | 59.9° |
| C14 | O18 | C19 | H38 | 121.3° | 60.0° |
| O18 | C19 | C20 | H37 | 119.1° | 120.0° |
| O18 | C19 | C20 | H38 | 119.1° | 120.0° |
| O18 | C19 | C20 | C21 | 148.9° | 180.0° |
| O18 | C19 | H37 | H38 | 122.6° | 119.9° |
| O18 | C19 | C20 | H40 | 29.1° | 60.0° |
| O18 | C19 | C20 | H39 | 91.3° | 60.0° |
| C19 | C20 | C21 | H40 | 119.8° | 120.0° |
| C19 | C20 | C21 | H39 | 119.8° | 120.0° |
| C20 | C19 | H37 | H38 | 122.7° | 120.0° |
| C19 | C20 | H40 | H39 | 120.7° | 120.0° |
| C19 | C20 | C21 | H43 | 180.0° | 180.0° |
| C19 | C20 | C21 | H42 | 60.0° | 60.0° |
| C19 | C20 | C21 | H41 | 60.0° | 60.0° |
| C21 | C20 | C19 | H37 | 92.0° | 60.0° |
| C21 | C20 | C19 | H38 | 29.8° | 60.0° |
| C21 | C20 | H40 | H39 | 120.6° | 120.1° |
| C20 | C21 | H43 | H42 | 120.0° | 120.0° |
| C20 | C21 | H43 | H41 | 120.0° | 120.0° |
| C20 | C21 | H42 | H41 | 120.0° | 120.0° |
| H29 | C11 | H31 | H30 | 120.0° | 120.1° |
| H29 | C11 | N9 | H28 | 0.0° | 120.0° |
| H31 | C11 | N9 | H28 | 120.0° | 0.0° |
| H30 | C11 | N9 | H28 | 120.0° | 120.0° |
| H36 | C17 | H34 | H35 | 120.0° | 120.1° |
| H37 | C19 | C20 | H40 | 148.2° | 60.0° |
| H37 | C19 | C20 | H39 | 27.8° | 180.0° |
| H38 | C19 | C20 | H40 | 89.9° | 180.0° |
| H38 | C19 | C20 | H39 | 149.6° | 60.0° |
| H40 | C20 | C21 | H43 | 60.2° | 60.0° |
| H40 | C20 | C21 | H42 | 179.8° | 180.0° |
| H40 | C20 | C21 | H41 | 59.8° | 59.9° |
| H39 | C20 | C21 | H43 | 60.2° | 60.0° |
| H39 | C20 | C21 | H42 | 59.8° | 60.0° |
| H39 | C20 | C21 | H41 | 179.8° | 180.0° |
| H43 | C21 | H42 | H41 | 120.0° | 120.0° |
| H25 | C2 | C3 | H26 | 0.6° | 0.4° |
