XI4
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| N01 | C02 | sing | 1.35Å | 1.39Å | |
| C02 | N03 | sing | 1.35Å | 1.41Å | |
| N03 | N04 | sing | 1.40Å | 1.36Å | |
| N01 | C05 | sing | 1.37Å | 1.41Å | |
| N04 | C05 | doub | 1.29Å | 1.43Å | |
| C05 | C06 | sing | 1.51Å | 1.49Å | |
| N01 | C07 | sing | 1.46Å | 1.45Å | |
| C02 | O08 | doub | 1.22Å | 1.20Å | |
| C10 | C11 | doub | 1.39Å | 1.37Å | Aromatic |
| C09 | C12 | doub | 1.38Å | 1.40Å | Aromatic |
| C11 | C12 | sing | 1.39Å | 1.38Å | Aromatic |
| C10 | C13 | sing | 1.39Å | 1.40Å | Aromatic |
| C09 | C14 | sing | 1.38Å | 1.40Å | Aromatic |
| C13 | C14 | doub | 1.38Å | 1.40Å | Aromatic |
| C11 | O15 | sing | 1.36Å | 1.39Å | |
| O15 | C16 | sing | 1.36Å | 1.38Å | |
| C16 | C17 | doub | 1.39Å | 1.40Å | Aromatic |
| C17 | C18 | sing | 1.38Å | 1.40Å | Aromatic |
| C18 | C19 | doub | 1.38Å | 1.41Å | Aromatic |
| C19 | C20 | sing | 1.40Å | 1.41Å | Aromatic |
| C16 | C21 | sing | 1.39Å | 1.40Å | Aromatic |
| C20 | C21 | doub | 1.40Å | 1.40Å | Aromatic |
| C18 | C22 | sing | 1.51Å | 1.54Å | |
| C20 | C23 | sing | 1.43Å | 1.49Å | |
| C23 | N24 | trip | 1.14Å | 1.15Å | |
| C06 | O25 | sing | 1.43Å | 1.37Å | |
| C10 | O25 | sing | 1.36Å | 1.36Å | |
| C12 | F26 | sing | 1.35Å | 1.32Å | |
| C09 | C27 | sing | 1.51Å | 1.52Å | |
| C27 | C28 | sing | 1.53Å | 1.50Å | |
| C22 | C29 | sing | 1.53Å | 1.51Å | |
| C22 | C30 | sing | 1.53Å | 1.50Å | |
| C29 | C30 | sing | 1.53Å | 1.49Å | |
| N03 | H31 | sing | 0.97Å | 1.00Å | |
| C06 | H32 | sing | 1.09Å | 1.10Å | |
| C06 | H33 | sing | 1.09Å | 1.10Å | |
| C07 | H36 | sing | 1.09Å | 1.10Å | |
| C07 | H34 | sing | 1.09Å | 1.10Å | |
| C07 | H35 | sing | 1.09Å | 1.10Å | |
| C13 | H37 | sing | 1.08Å | 1.08Å | |
| C17 | H39 | sing | 1.08Å | 1.08Å | |
| C19 | H40 | sing | 1.08Å | 1.08Å | |
| C21 | H41 | sing | 1.08Å | 1.08Å | |
| C22 | H42 | sing | 1.09Å | 1.10Å | |
| C27 | H44 | sing | 1.09Å | 1.10Å | |
| C27 | H43 | sing | 1.09Å | 1.10Å | |
| C28 | H47 | sing | 1.09Å | 1.10Å | |
| C28 | H45 | sing | 1.09Å | 1.10Å | |
| C28 | H46 | sing | 1.09Å | 1.10Å | |
| C14 | H38 | sing | 1.08Å | 1.08Å | |
| C29 | H48 | sing | 1.09Å | 1.10Å | |
| C29 | H49 | sing | 1.09Å | 1.10Å | |
| C30 | H51 | sing | 1.09Å | 1.10Å | |
| C30 | H50 | sing | 1.09Å | 1.10Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| N01 | C02 | N03 | 108.8° | 107.4° |
| C02 | N01 | C05 | 106.5° | 108.4° |
| C02 | N01 | C07 | 124.7° | 125.8° |
| N01 | C02 | O08 | 126.7° | 126.3° |
| C02 | N03 | N04 | 109.1° | 107.3° |
| N03 | C02 | O08 | 124.5° | 126.3° |
| C02 | N03 | H31 | 125.4° | 126.3° |
| N03 | N04 | C05 | 107.3° | 108.2° |
| N04 | N03 | H31 | 125.5° | 126.4° |
| N01 | C05 | N04 | 108.4° | 108.8° |
| N01 | C05 | C06 | 129.4° | 125.6° |
| C05 | N01 | C07 | 128.8° | 125.8° |
| N04 | C05 | C06 | 122.2° | 125.6° |
| C05 | C06 | O25 | 113.5° | 109.5° |
| C05 | C06 | H32 | 108.4° | 109.5° |
| C05 | C06 | H33 | 108.5° | 109.5° |
| N01 | C07 | H36 | 109.5° | 109.5° |
| N01 | C07 | H34 | 109.5° | 109.5° |
| N01 | C07 | H35 | 109.4° | 109.5° |
| C10 | C11 | C12 | 119.6° | 119.8° |
| C11 | C10 | C13 | 120.8° | 119.9° |
| C10 | C11 | O15 | 119.7° | 120.1° |
| C11 | C10 | O25 | 117.7° | 120.1° |
| C09 | C12 | C11 | 121.2° | 119.9° |
| C12 | C09 | C14 | 119.0° | 120.2° |
| C09 | C12 | F26 | 120.8° | 120.1° |
| C12 | C09 | C27 | 119.9° | 119.9° |
| C12 | C11 | O15 | 120.5° | 120.1° |
| C11 | C12 | F26 | 118.0° | 120.0° |
| C10 | C13 | C14 | 119.7° | 120.0° |
| C13 | C10 | O25 | 121.5° | 120.0° |
| C10 | C13 | H37 | 120.2° | 120.0° |
| C09 | C14 | C13 | 119.6° | 120.2° |
| C14 | C09 | C27 | 121.1° | 119.9° |
| C09 | C14 | H38 | 120.2° | 119.9° |
| C14 | C13 | H37 | 120.2° | 120.0° |
| C13 | C14 | H38 | 120.2° | 119.9° |
| C11 | O15 | C16 | 120.7° | 118.0° |
| O15 | C16 | C17 | 114.1° | 120.0° |
| O15 | C16 | C21 | 124.7° | 120.0° |
| C16 | C17 | C18 | 120.3° | 120.3° |
| C17 | C16 | C21 | 121.2° | 120.0° |
| C16 | C17 | H39 | 119.9° | 119.8° |
| C17 | C18 | C19 | 119.3° | 120.2° |
| C17 | C18 | C22 | 118.0° | 119.9° |
| C18 | C17 | H39 | 119.8° | 119.9° |
| C18 | C19 | C20 | 119.2° | 120.0° |
| C19 | C18 | C22 | 122.6° | 119.9° |
| C18 | C19 | H40 | 120.4° | 120.0° |
| C19 | C20 | C21 | 121.9° | 119.8° |
| C19 | C20 | C23 | 119.2° | 120.1° |
| C20 | C19 | H40 | 120.4° | 120.0° |
| C16 | C21 | C20 | 118.1° | 119.7° |
| C16 | C21 | H41 | 120.9° | 120.1° |
| C21 | C20 | C23 | 118.9° | 120.1° |
| C20 | C21 | H41 | 120.9° | 120.2° |
| C18 | C22 | C29 | 118.5° | 117.5° |
| C18 | C22 | C30 | 124.7° | 117.5° |
| C18 | C22 | H42 | 114.0° | 115.5° |
| C20 | C23 | N24 | 178.2° | 180.0° |
| C06 | O25 | C10 | 117.3° | 117.0° |
| O25 | C06 | H32 | 108.5° | 109.5° |
| O25 | C06 | H33 | 108.4° | 109.5° |
| C09 | C27 | C28 | 111.3° | 109.5° |
| C09 | C27 | H44 | 109.0° | 109.5° |
| C09 | C27 | H43 | 109.0° | 109.5° |
| C28 | C27 | H44 | 109.0° | 109.4° |
| C28 | C27 | H43 | 109.0° | 109.5° |
| C27 | C28 | H47 | 109.5° | 109.5° |
| C27 | C28 | H45 | 109.4° | 109.5° |
| C27 | C28 | H46 | 109.5° | 109.5° |
| C29 | C22 | C30 | 59.4° | 60.0° |
| C22 | C29 | C30 | 59.6° | 60.0° |
| C29 | C22 | H42 | 114.4° | 117.5° |
| C22 | C29 | H48 | 120.1° | 117.5° |
| C22 | C29 | H49 | 120.1° | 117.5° |
| C22 | C30 | C29 | 60.9° | 60.0° |
| C30 | C22 | H42 | 114.8° | 117.5° |
| C22 | C30 | H51 | 119.9° | 117.5° |
| C22 | C30 | H50 | 119.8° | 117.5° |
| C30 | C29 | H48 | 120.1° | 117.5° |
| C30 | C29 | H49 | 120.1° | 117.5° |
| C29 | C30 | H51 | 119.9° | 117.5° |
| C29 | C30 | H50 | 119.8° | 117.5° |
| H32 | C06 | H33 | 109.5° | 109.5° |
| H36 | C07 | H34 | 109.5° | 109.5° |
| H36 | C07 | H35 | 109.5° | 109.5° |
| H34 | C07 | H35 | 109.5° | 109.4° |
| H44 | C27 | H43 | 109.5° | 109.4° |
| H47 | C28 | H45 | 109.5° | 109.5° |
| H47 | C28 | H46 | 109.4° | 109.5° |
| H45 | C28 | H46 | 109.5° | 109.5° |
| H48 | C29 | H49 | 109.5° | 115.6° |
| H51 | C30 | H50 | 109.5° | 115.6° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| N01 | C02 | N03 | O08 | 177.7° | 179.8° |
| N01 | C02 | N03 | N04 | 1.0° | 0.2° |
| C02 | N01 | C05 | C07 | 178.6° | 180.0° |
| C02 | N01 | C05 | N04 | 1.1° | 0.2° |
| C02 | N01 | C05 | C06 | 177.8° | 180.0° |
| N01 | C02 | N03 | H31 | 179.0° | 179.7° |
| C02 | N01 | C07 | H36 | 180.0° | 0.0° |
| C02 | N01 | C07 | H34 | 60.0° | 120.0° |
| C02 | N01 | C07 | H35 | 60.0° | 120.0° |
| C02 | N03 | N04 | H31 | 180.0° | 179.9° |
| N03 | C02 | N01 | C05 | 1.3° | 0.0° |
| C02 | N03 | N04 | C05 | 0.3° | 0.3° |
| N03 | C02 | N01 | C07 | 180.0° | 180.0° |
| N03 | N04 | C05 | N01 | 0.5° | 0.3° |
| N03 | N04 | C05 | C06 | 178.5° | 179.9° |
| N04 | N03 | C02 | O08 | 178.7° | 179.9° |
| N01 | C05 | N04 | C06 | 179.0° | 179.8° |
| C05 | N01 | C02 | O08 | 179.0° | 179.8° |
| N01 | C05 | C06 | O25 | 53.7° | 180.0° |
| N01 | C05 | C06 | H32 | 66.9° | 60.0° |
| N01 | C05 | C06 | H33 | 174.4° | 60.0° |
| C05 | N01 | C07 | H36 | 1.6° | 180.0° |
| C05 | N01 | C07 | H34 | 121.6° | 60.0° |
| C05 | N01 | C07 | H35 | 118.4° | 60.0° |
| N04 | C05 | N01 | C07 | 179.7° | 179.8° |
| N04 | C05 | C06 | O25 | 127.5° | 0.2° |
| C05 | N04 | N03 | H31 | 179.7° | 179.6° |
| N04 | C05 | C06 | H32 | 111.9° | 119.7° |
| N04 | C05 | C06 | H33 | 6.9° | 120.2° |
| C06 | C05 | N01 | C07 | 0.8° | 0.0° |
| C05 | C06 | O25 | H32 | 120.6° | 120.0° |
| C05 | C06 | O25 | H33 | 120.6° | 120.0° |
| C05 | C06 | O25 | C10 | 171.9° | 180.0° |
| C05 | C06 | H32 | H33 | 118.2° | 120.0° |
| C07 | N01 | C02 | O08 | 2.4° | 0.3° |
| N01 | C07 | H36 | H34 | 120.0° | 120.0° |
| N01 | C07 | H36 | H35 | 120.0° | 120.0° |
| N01 | C07 | H34 | H35 | 120.0° | 120.0° |
| O08 | C02 | N03 | H31 | 1.3° | 0.0° |
| C10 | C11 | C12 | C09 | 2.0° | 0.1° |
| C10 | C11 | C12 | O15 | 175.5° | 180.0° |
| C11 | C10 | C13 | O25 | 178.8° | 179.7° |
| C11 | C10 | C13 | C14 | 0.9° | 0.0° |
| C10 | C11 | O15 | C16 | 87.9° | 90.0° |
| C11 | C10 | O25 | C06 | 178.5° | 180.0° |
| C10 | C11 | C12 | F26 | 179.9° | 180.0° |
| C11 | C10 | C13 | H37 | 179.1° | 180.0° |
| C09 | C12 | C11 | F26 | 178.1° | 179.9° |
| C12 | C09 | C14 | C27 | 178.9° | 180.0° |
| C12 | C09 | C14 | C13 | 2.5° | 0.1° |
| C09 | C12 | C11 | O15 | 177.5° | 180.0° |
| C12 | C09 | C27 | C28 | 163.9° | 85.0° |
| C12 | C09 | C27 | H44 | 75.8° | 35.0° |
| C12 | C09 | C27 | H43 | 43.6° | 155.0° |
| C12 | C09 | C14 | H38 | 177.5° | 180.0° |
| C12 | C11 | C10 | C13 | 1.5° | 0.0° |
| C11 | C12 | C09 | C14 | 0.1° | 0.1° |
| C12 | C11 | O15 | C16 | 96.6° | 90.0° |
| C12 | C11 | C10 | O25 | 179.6° | 179.7° |
| C11 | C12 | C09 | C27 | 179.0° | 179.9° |
| C10 | C13 | C14 | C09 | 2.9° | 0.1° |
| C10 | C13 | C14 | H37 | 180.0° | 179.9° |
| C13 | C10 | C11 | O15 | 177.1° | 180.0° |
| C13 | C10 | O25 | C06 | 2.7° | 0.3° |
| C10 | C13 | C14 | H38 | 177.1° | 180.0° |
| C09 | C14 | C13 | H38 | 180.0° | 179.9° |
| C14 | C09 | C12 | F26 | 178.0° | 180.0° |
| C14 | C09 | C27 | C28 | 17.1° | 95.0° |
| C09 | C14 | C13 | H37 | 177.1° | 180.0° |
| C14 | C09 | C27 | H44 | 103.1° | 145.0° |
| C14 | C09 | C27 | H43 | 137.4° | 25.0° |
| C14 | C13 | C10 | O25 | 177.9° | 179.7° |
| C13 | C14 | C09 | C27 | 178.6° | 179.9° |
| C11 | O15 | C16 | C17 | 171.2° | 180.0° |
| C11 | O15 | C16 | C21 | 8.0° | 0.3° |
| O15 | C11 | C10 | O25 | 4.1° | 0.3° |
| O15 | C11 | C12 | F26 | 4.4° | 0.1° |
| O15 | C16 | C17 | C21 | 179.3° | 179.7° |
| O15 | C16 | C17 | C18 | 179.5° | 179.7° |
| O15 | C16 | C21 | C20 | 179.9° | 179.7° |
| O15 | C16 | C17 | H39 | 0.5° | 0.3° |
| O15 | C16 | C21 | H41 | 0.1° | 0.3° |
| C16 | C17 | C18 | H39 | 180.0° | 180.0° |
| C16 | C17 | C18 | C19 | 1.0° | 0.0° |
| C17 | C16 | C21 | C20 | 0.9° | 0.0° |
| C16 | C17 | C18 | C22 | 179.3° | 180.0° |
| C17 | C16 | C21 | H41 | 179.1° | 180.0° |
| C17 | C18 | C19 | C22 | 178.2° | 180.0° |
| C17 | C18 | C19 | C20 | 1.6° | 0.0° |
| C18 | C17 | C16 | C21 | 0.2° | 0.0° |
| C17 | C18 | C22 | C29 | 66.7° | 120.0° |
| C17 | C18 | C22 | C30 | 137.5° | 171.4° |
| C17 | C18 | C19 | H40 | 178.4° | 180.0° |
| C17 | C18 | C22 | H42 | 72.4° | 25.7° |
| C18 | C19 | C20 | H40 | 180.0° | 180.0° |
| C18 | C19 | C20 | C21 | 0.9° | 0.0° |
| C18 | C19 | C20 | C23 | 178.8° | 180.0° |
| C19 | C18 | C22 | C29 | 115.1° | 60.0° |
| C19 | C18 | C22 | C30 | 44.2° | 8.6° |
| C19 | C18 | C17 | H39 | 178.9° | 180.0° |
| C19 | C18 | C22 | H42 | 105.8° | 154.4° |
| C19 | C20 | C21 | C16 | 0.3° | 0.0° |
| C19 | C20 | C21 | C23 | 179.7° | 180.0° |
| C20 | C19 | C18 | C22 | 179.8° | 180.0° |
| C19 | C20 | C23 | N24 | 171.6° | 19.9° |
| C19 | C20 | C21 | H41 | 179.7° | 180.0° |
| C16 | C21 | C20 | H41 | 180.0° | 180.0° |
| C16 | C21 | C20 | C23 | 180.0° | 180.0° |
| C21 | C16 | C17 | H39 | 179.8° | 180.0° |
| C21 | C20 | C23 | N24 | 8.7° | 160.1° |
| C21 | C20 | C19 | H40 | 179.1° | 180.0° |
| C18 | C22 | C29 | C30 | 115.6° | 107.5° |
| C18 | C22 | C29 | H42 | 138.9° | 145.0° |
| C18 | C22 | C30 | H42 | 149.8° | 145.0° |
| C22 | C18 | C17 | H39 | 0.7° | 0.0° |
| C22 | C18 | C19 | H40 | 0.3° | 0.0° |
| C18 | C22 | C29 | H48 | 6.2° | 0.0° |
| C18 | C22 | C29 | H49 | 135.0° | 145.0° |
| C18 | C22 | C30 | H51 | 145.0° | 145.1° |
| C18 | C22 | C30 | H50 | 4.4° | 0.0° |
| C23 | C20 | C19 | H40 | 1.2° | 0.0° |
| C23 | C20 | C21 | H41 | 0.0° | 0.1° |
| O25 | C06 | H32 | H33 | 118.1° | 120.0° |
| C10 | O25 | C06 | H32 | 51.3° | 60.0° |
| C10 | O25 | C06 | H33 | 67.5° | 60.0° |
| O25 | C10 | C13 | H37 | 2.1° | 0.3° |
| F26 | C12 | C09 | C27 | 1.0° | 0.0° |
| C09 | C27 | C28 | H44 | 120.3° | 120.0° |
| C09 | C27 | C28 | H43 | 120.3° | 120.0° |
| C09 | C27 | H44 | H43 | 119.2° | 120.0° |
| C09 | C27 | C28 | H47 | 180.0° | 60.0° |
| C09 | C27 | C28 | H45 | 60.0° | 60.0° |
| C09 | C27 | C28 | H46 | 60.0° | 180.0° |
| C27 | C09 | C14 | H38 | 1.4° | 0.0° |
| C28 | C27 | H44 | H43 | 119.2° | 120.0° |
| C27 | C28 | H47 | H45 | 120.0° | 120.0° |
| C27 | C28 | H47 | H46 | 120.0° | 120.0° |
| C27 | C28 | H45 | H46 | 120.0° | 120.0° |
| C29 | C22 | C30 | H42 | 104.9° | 107.5° |
| C22 | C29 | C30 | H48 | 109.4° | 107.4° |
| C22 | C29 | C30 | H49 | 109.4° | 107.5° |
| C22 | C29 | H48 | H49 | 144.9° | 145.7° |
| C29 | C22 | C30 | H51 | 109.7° | 107.5° |
| C29 | C22 | C30 | H50 | 109.7° | 107.5° |
| C22 | C30 | H51 | H50 | 144.2° | 145.7° |
| C30 | C29 | H48 | H49 | 144.9° | 145.7° |
| C29 | C30 | H51 | H50 | 144.2° | 145.7° |
| H36 | C07 | H34 | H35 | 120.0° | 120.0° |
| H37 | C13 | C14 | H38 | 2.9° | 0.1° |
| H42 | C22 | C29 | H48 | 145.1° | 145.0° |
| H42 | C22 | C29 | H49 | 3.9° | 0.0° |
| H42 | C22 | C30 | H51 | 4.9° | 0.0° |
| H42 | C22 | C30 | H50 | 145.4° | 145.1° |
| H44 | C27 | C28 | H47 | 59.7° | 60.0° |
| H44 | C27 | C28 | H45 | 179.8° | 180.0° |
| H44 | C27 | C28 | H46 | 60.3° | 60.0° |
| H43 | C27 | C28 | H47 | 59.7° | 179.9° |
| H43 | C27 | C28 | H45 | 60.3° | 60.1° |
| H43 | C27 | C28 | H46 | 179.7° | 59.9° |
| H47 | C28 | H45 | H46 | 120.0° | 120.0° |
| H48 | C29 | C30 | H51 | 140.9° | 145.0° |
| H48 | C29 | C30 | H50 | 0.3° | 0.0° |
| H49 | C29 | C30 | H51 | 0.4° | 0.0° |
| H49 | C29 | C30 | H50 | 140.9° | 145.0° |
