NI4
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| O26 | C25 | sing | 1.43Å | 1.40Å | |
| C24 | C25 | sing | 1.53Å | 1.53Å | |
| C24 | N23 | sing | 1.47Å | 1.45Å | |
| C19 | C18 | doub | 1.37Å | 1.39Å | Aromatic |
| C19 | C20 | sing | 1.39Å | 1.39Å | Aromatic |
| C18 | C17 | sing | 1.40Å | 1.39Å | Aromatic |
| N23 | C20 | sing | 1.39Å | 1.45Å | |
| N23 | C27 | sing | 1.46Å | 1.45Å | |
| C20 | C21 | doub | 1.39Å | 1.39Å | Aromatic |
| C17 | C16 | sing | 1.46Å | 1.53Å | |
| C17 | C22 | doub | 1.40Å | 1.39Å | Aromatic |
| C16 | C11 | doub | 1.38Å | 1.33Å | |
| O15 | C12 | doub | 1.22Å | 1.18Å | |
| C21 | C22 | sing | 1.36Å | 1.38Å | Aromatic |
| C12 | C11 | sing | 1.47Å | 1.50Å | |
| C12 | N13 | sing | 1.35Å | 1.45Å | |
| C11 | N10 | sing | 1.36Å | 1.45Å | |
| N13 | C14 | sing | 1.47Å | 1.45Å | |
| N13 | C09 | sing | 1.38Å | 1.47Å | |
| N10 | C09 | doub | 1.31Å | 1.48Å | |
| C09 | C08 | sing | 1.46Å | 1.52Å | |
| C07 | C08 | doub | 1.35Å | 1.32Å | |
| C07 | C02 | sing | 1.47Å | 1.53Å | |
| C02 | C03 | doub | 1.40Å | 1.39Å | Aromatic |
| C02 | C01 | sing | 1.40Å | 1.39Å | Aromatic |
| C03 | C04 | sing | 1.38Å | 1.38Å | Aromatic |
| C01 | C06 | doub | 1.38Å | 1.39Å | Aromatic |
| C04 | C05 | doub | 1.38Å | 1.39Å | Aromatic |
| C06 | C05 | sing | 1.38Å | 1.39Å | Aromatic |
| C21 | H1 | sing | 1.08Å | 1.08Å | |
| C22 | H2 | sing | 1.08Å | 1.08Å | |
| C24 | H3 | sing | 1.09Å | 1.10Å | |
| C24 | H4 | sing | 1.09Å | 1.10Å | |
| C01 | H5 | sing | 1.08Å | 1.08Å | |
| C03 | H6 | sing | 1.08Å | 1.08Å | |
| C04 | H7 | sing | 1.08Å | 1.08Å | |
| C05 | H8 | sing | 1.08Å | 1.08Å | |
| C06 | H9 | sing | 1.08Å | 1.08Å | |
| C07 | H10 | sing | 1.08Å | 1.08Å | |
| C08 | H11 | sing | 1.08Å | 1.08Å | |
| C14 | H12 | sing | 1.09Å | 1.10Å | |
| C14 | H13 | sing | 1.09Å | 1.10Å | |
| C14 | H14 | sing | 1.09Å | 1.10Å | |
| C16 | H15 | sing | 1.08Å | 1.08Å | |
| C18 | H16 | sing | 1.08Å | 1.08Å | |
| C19 | H17 | sing | 1.08Å | 1.08Å | |
| C25 | H18 | sing | 1.09Å | 1.10Å | |
| C25 | H19 | sing | 1.09Å | 1.10Å | |
| O26 | H20 | sing | 0.97Å | 0.95Å | |
| C27 | H21 | sing | 1.09Å | 1.10Å | |
| C27 | H22 | sing | 1.09Å | 1.10Å | |
| C27 | H23 | sing | 1.09Å | 1.10Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| O26 | C25 | C24 | 107.8° | 109.5° |
| O26 | C25 | H18 | 109.9° | 109.5° |
| O26 | C25 | H19 | 109.9° | 109.4° |
| C25 | O26 | H20 | 109.5° | 114.0° |
| C25 | C24 | N23 | 110.6° | 109.5° |
| C25 | C24 | H3 | 109.2° | 109.5° |
| C25 | C24 | H4 | 109.2° | 109.5° |
| C24 | C25 | H18 | 109.9° | 109.5° |
| C24 | C25 | H19 | 109.9° | 109.4° |
| C24 | N23 | C20 | 119.8° | 120.0° |
| C24 | N23 | C27 | 119.9° | 120.0° |
| N23 | C24 | H3 | 109.2° | 109.4° |
| N23 | C24 | H4 | 109.2° | 109.5° |
| C18 | C19 | C20 | 120.4° | 120.1° |
| C19 | C18 | C17 | 119.7° | 119.9° |
| C19 | C18 | H16 | 120.1° | 120.0° |
| C18 | C19 | H17 | 119.8° | 119.9° |
| C19 | C20 | N23 | 120.6° | 119.9° |
| C19 | C20 | C21 | 120.0° | 120.2° |
| C20 | C19 | H17 | 119.8° | 119.9° |
| C18 | C17 | C16 | 119.0° | 120.1° |
| C18 | C17 | C22 | 119.5° | 119.8° |
| C17 | C18 | H16 | 120.1° | 120.1° |
| C20 | N23 | C27 | 120.2° | 120.0° |
| N23 | C20 | C21 | 119.4° | 119.9° |
| N23 | C27 | H21 | 109.5° | 109.5° |
| N23 | C27 | H22 | 109.5° | 109.5° |
| N23 | C27 | H23 | 109.5° | 109.5° |
| C20 | C21 | C22 | 119.6° | 120.1° |
| C20 | C21 | H1 | 120.2° | 119.9° |
| C16 | C17 | C22 | 121.6° | 120.1° |
| C17 | C16 | C11 | 125.4° | 120.0° |
| C17 | C16 | H15 | 117.3° | 120.0° |
| C17 | C22 | C21 | 120.8° | 119.9° |
| C17 | C22 | H2 | 119.6° | 120.1° |
| C16 | C11 | C12 | 124.8° | 126.9° |
| C16 | C11 | N10 | 128.2° | 127.0° |
| C11 | C16 | H15 | 117.3° | 120.0° |
| O15 | C12 | C11 | 126.5° | 127.2° |
| O15 | C12 | N13 | 124.8° | 127.2° |
| C22 | C21 | H1 | 120.2° | 119.9° |
| C21 | C22 | H2 | 119.6° | 120.1° |
| C11 | C12 | N13 | 108.8° | 105.5° |
| C12 | C11 | N10 | 107.0° | 106.2° |
| C12 | N13 | C14 | 126.1° | 125.9° |
| C12 | N13 | C09 | 107.8° | 108.2° |
| C11 | N10 | C09 | 108.2° | 109.3° |
| C14 | N13 | C09 | 126.1° | 125.9° |
| N13 | C14 | H12 | 109.5° | 109.5° |
| N13 | C14 | H13 | 109.5° | 109.5° |
| N13 | C14 | H14 | 109.4° | 109.4° |
| N13 | C09 | N10 | 108.3° | 110.8° |
| N13 | C09 | C08 | 125.4° | 124.6° |
| N10 | C09 | C08 | 126.2° | 124.6° |
| C09 | C08 | C07 | 120.1° | 119.9° |
| C09 | C08 | H11 | 120.0° | 120.1° |
| C08 | C07 | C02 | 119.9° | 120.0° |
| C08 | C07 | H10 | 120.1° | 120.0° |
| C07 | C08 | H11 | 119.9° | 120.0° |
| C07 | C02 | C03 | 118.8° | 120.2° |
| C07 | C02 | C01 | 120.5° | 120.2° |
| C02 | C07 | H10 | 120.0° | 120.0° |
| C03 | C02 | C01 | 120.7° | 119.6° |
| C02 | C03 | C04 | 119.9° | 119.9° |
| C02 | C03 | H6 | 120.0° | 120.1° |
| C02 | C01 | C06 | 119.4° | 119.8° |
| C02 | C01 | H5 | 120.3° | 120.1° |
| C03 | C04 | C05 | 119.3° | 120.2° |
| C04 | C03 | H6 | 120.0° | 120.1° |
| C03 | C04 | H7 | 120.4° | 120.0° |
| C01 | C06 | C05 | 119.8° | 120.2° |
| C06 | C01 | H5 | 120.3° | 120.1° |
| C01 | C06 | H9 | 120.1° | 119.9° |
| C04 | C05 | C06 | 120.9° | 120.3° |
| C05 | C04 | H7 | 120.4° | 119.9° |
| C04 | C05 | H8 | 119.6° | 119.8° |
| C06 | C05 | H8 | 119.5° | 119.9° |
| C05 | C06 | H9 | 120.1° | 119.9° |
| H3 | C24 | H4 | 109.5° | 109.5° |
| H12 | C14 | H13 | 109.5° | 109.5° |
| H12 | C14 | H14 | 109.5° | 109.5° |
| H13 | C14 | H14 | 109.5° | 109.5° |
| H18 | C25 | H19 | 109.5° | 109.5° |
| H21 | C27 | H22 | 109.5° | 109.5° |
| H21 | C27 | H23 | 109.4° | 109.4° |
| H22 | C27 | H23 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| O26 | C25 | C24 | H18 | 119.8° | 120.0° |
| O26 | C25 | C24 | H19 | 119.7° | 119.9° |
| O26 | C25 | C24 | N23 | 142.9° | 65.0° |
| O26 | C25 | C24 | H3 | 96.9° | 55.0° |
| O26 | C25 | C24 | H4 | 22.8° | 175.0° |
| O26 | C25 | H18 | H19 | 120.7° | 120.0° |
| C25 | C24 | N23 | H3 | 120.2° | 120.0° |
| C25 | C24 | N23 | H4 | 120.2° | 120.0° |
| C25 | C24 | N23 | C20 | 85.8° | 90.0° |
| C25 | C24 | N23 | C27 | 96.1° | 90.0° |
| C25 | C24 | H3 | H4 | 119.5° | 120.1° |
| C24 | C25 | H18 | H19 | 120.8° | 120.0° |
| C24 | C25 | O26 | H20 | 180.0° | 180.0° |
| C24 | N23 | C20 | C19 | 19.9° | 0.3° |
| C24 | N23 | C20 | C27 | 178.1° | 179.9° |
| C24 | N23 | C20 | C21 | 159.2° | 180.0° |
| N23 | C24 | H3 | H4 | 119.5° | 120.0° |
| N23 | C24 | C25 | H18 | 23.2° | 175.0° |
| N23 | C24 | C25 | H19 | 97.3° | 55.0° |
| C24 | N23 | C27 | H21 | 180.0° | 90.0° |
| C24 | N23 | C27 | H22 | 60.0° | 150.0° |
| C24 | N23 | C27 | H23 | 60.0° | 29.9° |
| C18 | C19 | C20 | H17 | 180.0° | 180.0° |
| C19 | C18 | C17 | H16 | 180.0° | 179.9° |
| C18 | C19 | C20 | N23 | 179.2° | 180.0° |
| C18 | C19 | C20 | C21 | 0.0° | 0.3° |
| C19 | C18 | C17 | C16 | 179.8° | 180.0° |
| C19 | C18 | C17 | C22 | 0.2° | 0.2° |
| C20 | C19 | C18 | C17 | 0.2° | 0.0° |
| C19 | C20 | N23 | C21 | 179.1° | 179.8° |
| C19 | C20 | N23 | C27 | 162.0° | 179.8° |
| C19 | C20 | C21 | C22 | 0.2° | 0.2° |
| C19 | C20 | C21 | H1 | 179.8° | 180.0° |
| C20 | C19 | C18 | H16 | 179.8° | 180.0° |
| C18 | C17 | C16 | C22 | 179.6° | 179.8° |
| C18 | C17 | C16 | C11 | 177.4° | 174.2° |
| C18 | C17 | C22 | C21 | 0.0° | 0.2° |
| C18 | C17 | C22 | H2 | 180.0° | 179.7° |
| C18 | C17 | C16 | H15 | 2.5° | 5.7° |
| C17 | C18 | C19 | H17 | 179.8° | 180.0° |
| N23 | C20 | C21 | C22 | 179.4° | 180.0° |
| N23 | C20 | C21 | H1 | 0.6° | 0.2° |
| C20 | N23 | C24 | H3 | 154.0° | 150.0° |
| C20 | N23 | C24 | H4 | 34.4° | 30.0° |
| N23 | C20 | C19 | H17 | 0.8° | 0.0° |
| C20 | N23 | C27 | H21 | 1.9° | 90.1° |
| C20 | N23 | C27 | H22 | 121.9° | 30.0° |
| C20 | N23 | C27 | H23 | 118.1° | 150.0° |
| C27 | N23 | C20 | C21 | 18.8° | 0.0° |
| C27 | N23 | C24 | H3 | 24.0° | 30.0° |
| C27 | N23 | C24 | H4 | 143.7° | 150.0° |
| N23 | C27 | H21 | H22 | 120.0° | 120.0° |
| N23 | C27 | H21 | H23 | 120.0° | 120.0° |
| N23 | C27 | H22 | H23 | 120.0° | 120.1° |
| C20 | C21 | C22 | C17 | 0.2° | 0.0° |
| C20 | C21 | C22 | H1 | 180.0° | 179.8° |
| C20 | C21 | C22 | H2 | 179.7° | 179.9° |
| C21 | C20 | C19 | H17 | 180.0° | 179.8° |
| C17 | C16 | C11 | H15 | 180.0° | 179.9° |
| C16 | C17 | C22 | C21 | 179.6° | 180.0° |
| C17 | C16 | C11 | C12 | 172.7° | 174.8° |
| C17 | C16 | C11 | N10 | 8.3° | 5.3° |
| C16 | C17 | C22 | H2 | 0.5° | 0.1° |
| C16 | C17 | C18 | H16 | 0.2° | 0.0° |
| C22 | C17 | C16 | C11 | 2.1° | 6.0° |
| C17 | C22 | C21 | H2 | 180.0° | 179.9° |
| C17 | C22 | C21 | H1 | 179.8° | 179.8° |
| C22 | C17 | C16 | H15 | 177.9° | 174.1° |
| C22 | C17 | C18 | H16 | 179.8° | 179.8° |
| C16 | C11 | C12 | O15 | 0.3° | 0.0° |
| C16 | C11 | C12 | N10 | 179.2° | 179.9° |
| C16 | C11 | C12 | N13 | 179.7° | 179.8° |
| C16 | C11 | N10 | C09 | 179.7° | 179.9° |
| O15 | C12 | C11 | N13 | 180.0° | 179.8° |
| O15 | C12 | C11 | N10 | 179.5° | 180.0° |
| O15 | C12 | N13 | C14 | 0.2° | 0.2° |
| O15 | C12 | N13 | C09 | 179.7° | 179.8° |
| C11 | C12 | N13 | C14 | 179.8° | 180.0° |
| C11 | C12 | N13 | C09 | 0.4° | 0.4° |
| C12 | C11 | N10 | C09 | 1.1° | 0.0° |
| C12 | C11 | C16 | H15 | 7.3° | 5.1° |
| N13 | C12 | C11 | N10 | 0.4° | 0.2° |
| C12 | N13 | C14 | C09 | 179.9° | 179.6° |
| C12 | N13 | C09 | N10 | 1.0° | 0.4° |
| C12 | N13 | C09 | C08 | 178.7° | 179.8° |
| C12 | N13 | C14 | H12 | 180.0° | 0.1° |
| C12 | N13 | C14 | H13 | 60.0° | 119.9° |
| C12 | N13 | C14 | H14 | 60.0° | 120.0° |
| C11 | N10 | C09 | N13 | 1.3° | 0.2° |
| C11 | N10 | C09 | C08 | 178.9° | 180.0° |
| N10 | C11 | C16 | H15 | 171.8° | 174.8° |
| C14 | N13 | C09 | N10 | 179.1° | 179.9° |
| C14 | N13 | C09 | C08 | 1.5° | 0.2° |
| N13 | C14 | H12 | H13 | 120.0° | 120.0° |
| N13 | C14 | H12 | H14 | 120.0° | 120.0° |
| N13 | C14 | H13 | H14 | 120.0° | 120.0° |
| N13 | C09 | N10 | C08 | 177.6° | 179.7° |
| N13 | C09 | C08 | C07 | 162.8° | 179.8° |
| N13 | C09 | C08 | H11 | 17.2° | 0.3° |
| C09 | N13 | C14 | H12 | 0.1° | 179.5° |
| C09 | N13 | C14 | H13 | 119.9° | 60.5° |
| C09 | N13 | C14 | H14 | 120.2° | 59.5° |
| N10 | C09 | C08 | C07 | 20.0° | 0.0° |
| N10 | C09 | C08 | H11 | 160.0° | 180.0° |
| C09 | C08 | C07 | H11 | 180.0° | 180.0° |
| C09 | C08 | C07 | C02 | 178.2° | 180.0° |
| C09 | C08 | C07 | H10 | 1.8° | 0.1° |
| C08 | C07 | C02 | H10 | 180.0° | 179.9° |
| C08 | C07 | C02 | C03 | 167.2° | 180.0° |
| C08 | C07 | C02 | C01 | 11.5° | 0.1° |
| C07 | C02 | C03 | C01 | 178.7° | 179.9° |
| C07 | C02 | C03 | C04 | 178.6° | 180.0° |
| C07 | C02 | C01 | C06 | 178.8° | 180.0° |
| C07 | C02 | C01 | H5 | 1.2° | 0.2° |
| C07 | C02 | C03 | H6 | 1.4° | 0.1° |
| C02 | C07 | C08 | H11 | 1.8° | 0.1° |
| C02 | C03 | C04 | H6 | 180.0° | 180.0° |
| C03 | C02 | C01 | C06 | 0.2° | 0.1° |
| C02 | C03 | C04 | C05 | 0.3° | 0.0° |
| C03 | C02 | C01 | H5 | 179.9° | 179.7° |
| C02 | C03 | C04 | H7 | 179.7° | 180.0° |
| C03 | C02 | C07 | H10 | 12.8° | 0.1° |
| C01 | C02 | C03 | C04 | 0.1° | 0.1° |
| C02 | C01 | C06 | H5 | 180.0° | 179.8° |
| C02 | C01 | C06 | C05 | 0.7° | 0.1° |
| C01 | C02 | C03 | H6 | 179.9° | 180.0° |
| C02 | C01 | C06 | H9 | 179.4° | 179.8° |
| C01 | C02 | C07 | H10 | 168.5° | 179.9° |
| C03 | C04 | C05 | H7 | 180.0° | 180.0° |
| C03 | C04 | C05 | C06 | 0.8° | 0.0° |
| C03 | C04 | C05 | H8 | 179.2° | 180.0° |
| C01 | C06 | C05 | C04 | 1.0° | 0.0° |
| C01 | C06 | C05 | H9 | 180.0° | 179.7° |
| C01 | C06 | C05 | H8 | 179.0° | 180.0° |
| C04 | C05 | C06 | H8 | 180.0° | 180.0° |
| C05 | C04 | C03 | H6 | 179.8° | 180.0° |
| C04 | C05 | C06 | H9 | 179.0° | 179.7° |
| C05 | C06 | C01 | H5 | 179.4° | 179.7° |
| C06 | C05 | C04 | H7 | 179.2° | 180.0° |
| H1 | C21 | C22 | H2 | 0.3° | 0.3° |
| H3 | C24 | C25 | H18 | 143.3° | 65.0° |
| H3 | C24 | C25 | H19 | 22.8° | 174.9° |
| H4 | C24 | C25 | H18 | 97.0° | 55.0° |
| H4 | C24 | C25 | H19 | 142.5° | 65.0° |
| H5 | C01 | C06 | H9 | 0.6° | 0.1° |
| H6 | C03 | C04 | H7 | 0.2° | 0.0° |
| H7 | C04 | C05 | H8 | 0.8° | 0.0° |
| H8 | C05 | C06 | H9 | 1.0° | 0.3° |
| H10 | C07 | C08 | H11 | 178.2° | 179.9° |
| H12 | C14 | H13 | H14 | 120.0° | 120.0° |
| H16 | C18 | C19 | H17 | 0.2° | 0.0° |
| H18 | C25 | O26 | H20 | 60.2° | 60.0° |
| H19 | C25 | O26 | H20 | 60.3° | 60.0° |
| H21 | C27 | H22 | H23 | 120.0° | 119.9° |
