XH8
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| N01 | C02 | sing | 1.39Å | 1.45Å | |
| C02 | C03 | sing | 1.40Å | 1.42Å | Aromatic |
| C02 | N22 | doub | 1.32Å | 1.37Å | Aromatic |
| C03 | C04 | doub | 1.36Å | 1.39Å | Aromatic |
| C04 | C05 | sing | 1.41Å | 1.45Å | Aromatic |
| C05 | C06 | sing | 1.40Å | 1.45Å | Aromatic |
| C05 | C21 | doub | 1.42Å | 1.37Å | Aromatic |
| C06 | C07 | doub | 1.36Å | 1.43Å | Aromatic |
| C07 | C08 | sing | 1.39Å | 1.41Å | Aromatic |
| C08 | C09 | sing | 1.51Å | 1.50Å | |
| C08 | C20 | doub | 1.36Å | 1.40Å | Aromatic |
| C09 | N10 | sing | 1.47Å | 1.44Å | |
| N10 | C11 | sing | 1.47Å | 1.44Å | |
| C11 | C12 | sing | 1.53Å | 1.53Å | |
| C12 | C13 | sing | 1.53Å | 1.56Å | |
| C13 | C14 | sing | 1.51Å | 1.60Å | |
| C14 | C15 | sing | 1.39Å | 1.38Å | Aromatic |
| C14 | C19 | doub | 1.38Å | 1.38Å | Aromatic |
| C15 | C16 | doub | 1.39Å | 1.40Å | Aromatic |
| C16 | C17 | sing | 1.38Å | 1.37Å | Aromatic |
| C17 | N18 | doub | 1.32Å | 1.34Å | Aromatic |
| N18 | C19 | sing | 1.32Å | 1.34Å | Aromatic |
| C20 | C21 | sing | 1.41Å | 1.48Å | Aromatic |
| C21 | N22 | sing | 1.34Å | 1.39Å | Aromatic |
| N01 | H011 | sing | 0.97Å | 1.00Å | |
| N01 | H012 | sing | 0.97Å | 1.00Å | |
| C03 | H03 | sing | 1.08Å | 1.08Å | |
| C04 | H04 | sing | 1.08Å | 1.08Å | |
| C06 | H06 | sing | 1.08Å | 1.08Å | |
| C07 | H07 | sing | 1.08Å | 1.08Å | |
| C09 | H091 | sing | 1.09Å | 1.10Å | |
| C09 | H092 | sing | 1.09Å | 1.10Å | |
| C20 | H20 | sing | 1.08Å | 1.08Å | |
| N10 | H10 | sing | 1.01Å | 1.00Å | |
| C11 | H111 | sing | 1.09Å | 1.10Å | |
| C11 | H112 | sing | 1.09Å | 1.10Å | |
| C12 | H121 | sing | 1.09Å | 1.10Å | |
| C12 | H122 | sing | 1.09Å | 1.10Å | |
| C13 | H131 | sing | 1.09Å | 1.10Å | |
| C13 | H132 | sing | 1.09Å | 1.10Å | |
| C15 | H15 | sing | 1.08Å | 1.08Å | |
| C19 | H19 | sing | 1.08Å | 1.08Å | |
| C16 | H16 | sing | 1.08Å | 1.08Å | |
| C17 | H17 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| N01 | C02 | C03 | 120.5° | 119.2° |
| N01 | C02 | N22 | 118.9° | 119.3° |
| C02 | N01 | H011 | 109.5° | 120.1° |
| C02 | N01 | H012 | 109.4° | 120.0° |
| C03 | C02 | N22 | 120.6° | 121.5° |
| C02 | C03 | C04 | 119.0° | 119.9° |
| C02 | C03 | H03 | 120.5° | 120.0° |
| C02 | N22 | C21 | 121.7° | 121.3° |
| C03 | C04 | C05 | 119.1° | 118.3° |
| C04 | C03 | H03 | 120.5° | 120.1° |
| C03 | C04 | H04 | 120.4° | 120.9° |
| C04 | C05 | C06 | 119.6° | 121.3° |
| C04 | C05 | C21 | 120.3° | 119.1° |
| C05 | C04 | H04 | 120.5° | 120.8° |
| C06 | C05 | C21 | 120.2° | 119.6° |
| C05 | C06 | C07 | 119.7° | 119.6° |
| C05 | C06 | H06 | 120.2° | 120.2° |
| C05 | C21 | C20 | 120.0° | 119.1° |
| C05 | C21 | N22 | 119.4° | 119.9° |
| C06 | C07 | C08 | 120.5° | 120.8° |
| C07 | C06 | H06 | 120.2° | 120.2° |
| C06 | C07 | H07 | 119.7° | 119.6° |
| C07 | C08 | C09 | 120.2° | 119.4° |
| C07 | C08 | C20 | 120.0° | 121.1° |
| C08 | C07 | H07 | 119.7° | 119.6° |
| C09 | C08 | C20 | 119.8° | 119.5° |
| C08 | C09 | N10 | 109.4° | 109.5° |
| C08 | C09 | H091 | 109.5° | 109.5° |
| C08 | C09 | H092 | 109.5° | 109.5° |
| C08 | C20 | C21 | 119.7° | 119.7° |
| C08 | C20 | H20 | 120.2° | 120.1° |
| C09 | N10 | C11 | 109.9° | 111.1° |
| N10 | C09 | H091 | 109.5° | 109.5° |
| N10 | C09 | H092 | 109.5° | 109.5° |
| C09 | N10 | H10 | 109.3° | 111.0° |
| N10 | C11 | C12 | 110.5° | 109.5° |
| C11 | N10 | H10 | 109.4° | 111.0° |
| N10 | C11 | H111 | 109.2° | 109.4° |
| N10 | C11 | H112 | 109.2° | 109.4° |
| C11 | C12 | C13 | 111.6° | 109.5° |
| C12 | C11 | H111 | 109.2° | 109.5° |
| C12 | C11 | H112 | 109.2° | 109.5° |
| C11 | C12 | H121 | 108.9° | 109.5° |
| C11 | C12 | H122 | 109.0° | 109.5° |
| C12 | C13 | C14 | 110.6° | 109.5° |
| C13 | C12 | H121 | 109.0° | 109.4° |
| C13 | C12 | H122 | 108.9° | 109.4° |
| C12 | C13 | H131 | 109.2° | 109.5° |
| C12 | C13 | H132 | 109.2° | 109.5° |
| C13 | C14 | C15 | 120.2° | 120.4° |
| C13 | C14 | C19 | 120.4° | 120.4° |
| C14 | C13 | H131 | 109.2° | 109.5° |
| C14 | C13 | H132 | 109.2° | 109.5° |
| C15 | C14 | C19 | 119.4° | 119.2° |
| C14 | C15 | C16 | 119.3° | 118.4° |
| C14 | C15 | H15 | 120.3° | 120.8° |
| C14 | C19 | N18 | 120.2° | 120.7° |
| C14 | C19 | H19 | 119.9° | 119.6° |
| C15 | C16 | C17 | 119.2° | 119.2° |
| C16 | C15 | H15 | 120.4° | 120.9° |
| C15 | C16 | H16 | 120.4° | 120.4° |
| C16 | C17 | N18 | 120.3° | 120.8° |
| C17 | C16 | H16 | 120.4° | 120.4° |
| C16 | C17 | H17 | 119.8° | 119.6° |
| C17 | N18 | C19 | 121.5° | 121.8° |
| N18 | C17 | H17 | 119.8° | 119.6° |
| N18 | C19 | H19 | 119.9° | 119.7° |
| C20 | C21 | N22 | 120.6° | 121.0° |
| C21 | C20 | H20 | 120.2° | 120.1° |
| H011 | N01 | H012 | 109.5° | 120.0° |
| H091 | C09 | H092 | 109.5° | 109.4° |
| H111 | C11 | H112 | 109.4° | 109.4° |
| H121 | C12 | H122 | 109.4° | 109.5° |
| H131 | C13 | H132 | 109.5° | 109.4° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| N01 | C02 | C03 | N22 | 179.7° | 179.7° |
| N01 | C02 | C03 | C04 | 179.9° | 180.0° |
| N01 | C02 | N22 | C21 | 179.9° | 179.7° |
| C02 | N01 | H011 | H012 | 120.0° | 179.7° |
| N01 | C02 | C03 | H03 | 0.1° | 0.1° |
| C02 | C03 | C04 | H03 | 180.0° | 179.9° |
| C02 | C03 | C04 | C05 | 0.4° | 0.1° |
| C03 | C02 | N22 | C21 | 0.2° | 0.6° |
| C03 | C02 | N01 | H011 | 179.7° | 0.0° |
| C03 | C02 | N01 | H012 | 59.7° | 179.7° |
| C02 | C03 | C04 | H04 | 179.6° | 180.0° |
| N22 | C02 | C03 | C04 | 0.4° | 0.4° |
| C02 | N22 | C21 | C05 | 0.0° | 0.5° |
| C02 | N22 | C21 | C20 | 179.9° | 179.7° |
| N22 | C02 | N01 | H011 | 0.0° | 179.7° |
| N22 | C02 | N01 | H012 | 120.0° | 0.6° |
| N22 | C02 | C03 | H03 | 179.6° | 179.8° |
| C03 | C04 | C05 | H04 | 180.0° | 179.9° |
| C03 | C04 | C05 | C06 | 179.9° | 179.9° |
| C03 | C04 | C05 | C21 | 0.2° | 0.1° |
| C04 | C05 | C06 | C21 | 180.0° | 180.0° |
| C04 | C05 | C06 | C07 | 179.9° | 180.0° |
| C04 | C05 | C21 | C20 | 179.9° | 180.0° |
| C04 | C05 | C21 | N22 | 0.0° | 0.3° |
| C05 | C04 | C03 | H03 | 179.6° | 180.0° |
| C04 | C05 | C06 | H06 | 0.1° | 0.0° |
| C05 | C06 | C07 | H06 | 180.0° | 180.0° |
| C05 | C06 | C07 | C08 | 0.1° | 0.0° |
| C06 | C05 | C21 | C20 | 0.2° | 0.0° |
| C06 | C05 | C21 | N22 | 179.9° | 179.7° |
| C06 | C05 | C04 | H04 | 0.1° | 0.0° |
| C05 | C06 | C07 | H07 | 179.9° | 180.0° |
| C21 | C05 | C06 | C07 | 0.1° | 0.0° |
| C05 | C21 | C20 | C08 | 0.2° | 0.0° |
| C05 | C21 | C20 | N22 | 179.9° | 179.7° |
| C21 | C05 | C04 | H04 | 179.8° | 180.0° |
| C21 | C05 | C06 | H06 | 179.9° | 180.0° |
| C05 | C21 | C20 | H20 | 179.8° | 179.9° |
| C06 | C07 | C08 | H07 | 180.0° | 179.9° |
| C06 | C07 | C08 | C09 | 179.8° | 180.0° |
| C06 | C07 | C08 | C20 | 0.1° | 0.1° |
| C07 | C08 | C09 | C20 | 179.9° | 179.9° |
| C07 | C08 | C09 | N10 | 21.9° | 90.0° |
| C07 | C08 | C20 | C21 | 0.1° | 0.1° |
| C08 | C07 | C06 | H06 | 179.9° | 180.0° |
| C07 | C08 | C09 | H091 | 98.1° | 150.0° |
| C07 | C08 | C09 | H092 | 141.9° | 30.1° |
| C07 | C08 | C20 | H20 | 179.8° | 180.0° |
| C08 | C09 | N10 | H091 | 120.0° | 120.0° |
| C08 | C09 | N10 | H092 | 120.0° | 120.1° |
| C08 | C09 | N10 | C11 | 158.9° | 180.0° |
| C09 | C08 | C20 | C21 | 179.8° | 180.0° |
| C09 | C08 | C07 | H07 | 0.1° | 0.1° |
| C08 | C09 | H091 | H092 | 120.0° | 120.0° |
| C09 | C08 | C20 | H20 | 0.2° | 0.1° |
| C08 | C09 | N10 | H10 | 81.0° | 56.1° |
| C20 | C08 | C09 | N10 | 158.1° | 89.9° |
| C08 | C20 | C21 | H20 | 180.0° | 179.9° |
| C08 | C20 | C21 | N22 | 179.9° | 179.8° |
| C20 | C08 | C07 | H07 | 179.9° | 180.0° |
| C20 | C08 | C09 | H091 | 82.0° | 30.1° |
| C20 | C08 | C09 | H092 | 38.1° | 150.0° |
| C09 | N10 | C11 | H10 | 120.0° | 124.0° |
| C09 | N10 | C11 | C12 | 69.5° | 180.0° |
| N10 | C09 | H091 | H092 | 120.1° | 120.0° |
| C09 | N10 | C11 | H111 | 170.4° | 59.9° |
| C09 | N10 | C11 | H112 | 50.7° | 59.9° |
| N10 | C11 | C12 | H111 | 120.2° | 120.0° |
| N10 | C11 | C12 | H112 | 120.2° | 120.0° |
| N10 | C11 | C12 | C13 | 167.8° | 180.0° |
| C11 | N10 | C09 | H091 | 38.9° | 60.0° |
| C11 | N10 | C09 | H092 | 81.1° | 59.9° |
| N10 | C11 | H111 | H112 | 119.5° | 119.9° |
| N10 | C11 | C12 | H121 | 71.9° | 60.0° |
| N10 | C11 | C12 | H122 | 47.5° | 60.0° |
| C11 | C12 | C13 | H121 | 120.3° | 120.0° |
| C11 | C12 | C13 | H122 | 120.3° | 120.0° |
| C11 | C12 | C13 | C14 | 106.6° | 180.0° |
| C12 | C11 | N10 | H10 | 50.6° | 56.0° |
| C12 | C11 | H111 | H112 | 119.5° | 120.0° |
| C11 | C12 | H121 | H122 | 119.0° | 120.1° |
| C11 | C12 | C13 | H131 | 133.3° | 60.0° |
| C11 | C12 | C13 | H132 | 13.6° | 60.0° |
| C12 | C13 | C14 | H131 | 120.2° | 120.0° |
| C12 | C13 | C14 | H132 | 120.2° | 120.0° |
| C12 | C13 | C14 | C15 | 89.0° | 90.0° |
| C12 | C13 | C14 | C19 | 90.3° | 90.2° |
| C13 | C12 | C11 | H111 | 47.6° | 60.0° |
| C13 | C12 | C11 | H112 | 72.0° | 60.0° |
| C13 | C12 | H121 | H122 | 119.0° | 120.0° |
| C12 | C13 | H131 | H132 | 119.5° | 119.9° |
| C13 | C14 | C15 | C19 | 179.2° | 179.8° |
| C13 | C14 | C15 | C16 | 179.6° | 180.0° |
| C13 | C14 | C19 | N18 | 179.6° | 179.7° |
| C14 | C13 | C12 | H121 | 13.8° | 60.0° |
| C14 | C13 | C12 | H122 | 133.1° | 60.0° |
| C14 | C13 | H131 | H132 | 119.5° | 120.0° |
| C13 | C14 | C15 | H15 | 0.4° | 0.0° |
| C13 | C14 | C19 | H19 | 0.4° | 0.0° |
| C14 | C15 | C16 | H15 | 180.0° | 180.0° |
| C14 | C15 | C16 | C17 | 0.3° | 0.0° |
| C15 | C14 | C19 | N18 | 0.4° | 0.5° |
| C15 | C14 | C13 | H131 | 150.9° | 30.0° |
| C15 | C14 | C13 | H132 | 31.2° | 150.0° |
| C15 | C14 | C19 | H19 | 179.6° | 179.7° |
| C14 | C15 | C16 | H16 | 179.7° | 180.0° |
| C19 | C14 | C15 | C16 | 0.4° | 0.3° |
| C14 | C19 | N18 | C17 | 0.2° | 0.6° |
| C14 | C19 | N18 | H19 | 180.0° | 179.7° |
| C19 | C14 | C13 | H131 | 29.9° | 149.7° |
| C19 | C14 | C13 | H132 | 149.6° | 29.8° |
| C19 | C14 | C15 | H15 | 179.6° | 179.8° |
| C15 | C16 | C17 | H16 | 180.0° | 180.0° |
| C15 | C16 | C17 | N18 | 0.1° | 0.0° |
| C15 | C16 | C17 | H17 | 179.9° | 180.0° |
| C16 | C17 | N18 | H17 | 180.0° | 180.0° |
| C16 | C17 | N18 | C19 | 0.0° | 0.3° |
| C17 | C16 | C15 | H15 | 179.7° | 180.0° |
| C17 | N18 | C19 | H19 | 179.8° | 179.7° |
| N18 | C17 | C16 | H16 | 179.9° | 180.0° |
| C19 | N18 | C17 | H17 | 179.9° | 179.7° |
| N22 | C21 | C20 | H20 | 0.1° | 0.3° |
| H03 | C03 | C04 | H04 | 0.4° | 0.1° |
| H06 | C06 | C07 | H07 | 0.1° | 0.1° |
| H091 | C09 | N10 | H10 | 159.0° | 176.1° |
| H092 | C09 | N10 | H10 | 39.0° | 64.0° |
| H10 | N10 | C11 | H111 | 69.6° | 176.1° |
| H10 | N10 | C11 | H112 | 170.7° | 64.0° |
| H111 | C11 | C12 | H121 | 168.0° | 179.9° |
| H111 | C11 | C12 | H122 | 72.7° | 60.0° |
| H112 | C11 | C12 | H121 | 48.3° | 60.0° |
| H112 | C11 | C12 | H122 | 167.6° | 180.0° |
| H121 | C12 | C13 | H131 | 106.4° | 179.9° |
| H121 | C12 | C13 | H132 | 133.9° | 60.0° |
| H122 | C12 | C13 | H131 | 13.0° | 60.0° |
| H122 | C12 | C13 | H132 | 106.7° | 180.0° |
| H15 | C15 | C16 | H16 | 0.3° | 0.0° |
| H16 | C16 | C17 | H17 | 0.1° | 0.0° |
