NI7
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C1 | C2 | sing | 1.56Å | 1.52Å | |
| C1 | N17 | sing | 1.45Å | 1.47Å | |
| C1 | C28 | sing | 1.52Å | 1.53Å | |
| C2 | N3 | sing | 1.45Å | 1.46Å | |
| C2 | C26 | sing | 1.53Å | 1.53Å | |
| N3 | C5 | sing | 1.46Å | 1.46Å | |
| N3 | C13 | sing | 1.37Å | 1.34Å | |
| C5 | C6 | sing | 1.51Å | 1.52Å | |
| C6 | C7 | doub | 1.38Å | 1.39Å | Aromatic |
| C6 | C12 | sing | 1.38Å | 1.39Å | Aromatic |
| C7 | C8 | sing | 1.39Å | 1.39Å | Aromatic |
| C8 | O9 | sing | 1.36Å | 1.37Å | |
| C8 | C10 | doub | 1.39Å | 1.39Å | Aromatic |
| C10 | C11 | sing | 1.38Å | 1.39Å | Aromatic |
| C11 | C12 | doub | 1.38Å | 1.40Å | Aromatic |
| C13 | O14 | doub | 1.21Å | 1.22Å | |
| C13 | C15 | sing | 1.50Å | 1.47Å | |
| C15 | O16 | doub | 1.21Å | 1.22Å | |
| C15 | N17 | sing | 1.37Å | 1.33Å | |
| N17 | C18 | sing | 1.46Å | 1.47Å | |
| C18 | C19 | sing | 1.51Å | 1.52Å | |
| C19 | C20 | doub | 1.38Å | 1.40Å | Aromatic |
| C19 | C25 | sing | 1.38Å | 1.39Å | Aromatic |
| C20 | C21 | sing | 1.39Å | 1.39Å | Aromatic |
| C21 | O22 | sing | 1.36Å | 1.37Å | |
| C21 | C23 | doub | 1.39Å | 1.39Å | Aromatic |
| C23 | C24 | sing | 1.38Å | 1.39Å | Aromatic |
| C24 | C25 | doub | 1.38Å | 1.40Å | Aromatic |
| C26 | N27 | sing | 1.49Å | 1.47Å | |
| N27 | C28 | sing | 1.49Å | 1.47Å | |
| C1 | H1 | sing | 1.09Å | 1.10Å | |
| C2 | H2 | sing | 1.09Å | 1.10Å | |
| C5 | H5 | sing | 1.09Å | 1.10Å | |
| C5 | H5A | sing | 1.09Å | 1.10Å | |
| C7 | H7 | sing | 1.08Å | 1.08Å | |
| O9 | HO9 | sing | 0.97Å | 0.95Å | |
| C10 | H10 | sing | 1.08Å | 1.08Å | |
| C11 | H11 | sing | 1.08Å | 1.08Å | |
| C12 | H12 | sing | 1.08Å | 1.08Å | |
| C18 | H18 | sing | 1.09Å | 1.10Å | |
| C18 | H18A | sing | 1.09Å | 1.10Å | |
| C20 | H20 | sing | 1.08Å | 1.08Å | |
| O22 | HO22 | sing | 0.97Å | 0.95Å | |
| C23 | H23 | sing | 1.08Å | 1.08Å | |
| C24 | H24 | sing | 1.08Å | 1.08Å | |
| C25 | H25 | sing | 1.08Å | 1.08Å | |
| C26 | H26 | sing | 1.09Å | 1.10Å | |
| C26 | H26A | sing | 1.09Å | 1.10Å | |
| N27 | HN27 | sing | 1.01Å | 1.00Å | |
| C28 | H28 | sing | 1.09Å | 1.10Å | |
| C28 | H28A | sing | 1.09Å | 1.10Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C2 | C1 | N17 | 107.1° | 107.0° |
| C2 | C1 | C28 | 100.6° | 102.1° |
| C1 | C2 | N3 | 108.1° | 106.7° |
| C1 | C2 | C26 | 102.2° | 100.5° |
| C2 | C1 | H1 | 119.8° | 109.7° |
| C1 | C2 | H2 | 118.1° | 110.5° |
| N17 | C1 | C28 | 117.9° | 118.1° |
| C1 | N17 | C15 | 116.9° | 114.9° |
| C1 | N17 | C18 | 117.0° | 122.6° |
| N17 | C1 | H1 | 103.0° | 109.7° |
| C1 | C28 | N27 | 101.0° | 105.8° |
| C28 | C1 | H1 | 109.3° | 109.7° |
| C1 | C28 | H28 | 112.4° | 110.2° |
| C1 | C28 | H28A | 112.4° | 110.2° |
| N3 | C2 | C26 | 117.5° | 117.3° |
| C2 | N3 | C5 | 116.4° | 122.5° |
| C2 | N3 | C13 | 116.5° | 115.0° |
| N3 | C2 | H2 | 102.9° | 110.3° |
| C2 | C26 | N27 | 99.5° | 103.5° |
| C26 | C2 | H2 | 108.8° | 111.0° |
| C2 | C26 | H26 | 113.0° | 110.6° |
| C2 | C26 | H26A | 112.9° | 110.6° |
| C5 | N3 | C13 | 126.6° | 122.5° |
| N3 | C5 | C6 | 117.9° | 109.5° |
| N3 | C5 | H5 | 106.7° | 109.5° |
| N3 | C5 | H5A | 106.8° | 109.4° |
| N3 | C13 | O14 | 122.8° | 120.7° |
| N3 | C13 | C15 | 117.4° | 118.5° |
| C5 | C6 | C7 | 117.9° | 120.0° |
| C5 | C6 | C12 | 123.2° | 120.0° |
| C6 | C5 | H5 | 106.7° | 109.5° |
| C6 | C5 | H5A | 106.7° | 109.5° |
| C7 | C6 | C12 | 119.0° | 120.0° |
| C6 | C7 | C8 | 121.8° | 120.0° |
| C6 | C7 | H7 | 119.1° | 120.0° |
| C6 | C12 | C11 | 119.4° | 120.1° |
| C6 | C12 | H12 | 120.3° | 120.0° |
| C7 | C8 | O9 | 120.2° | 120.1° |
| C7 | C8 | C10 | 119.2° | 119.8° |
| C8 | C7 | H7 | 119.1° | 120.0° |
| O9 | C8 | C10 | 120.6° | 120.0° |
| C8 | O9 | HO9 | 109.5° | 114.0° |
| C8 | C10 | C11 | 119.4° | 120.0° |
| C8 | C10 | H10 | 120.3° | 120.0° |
| C10 | C11 | C12 | 121.3° | 120.0° |
| C11 | C10 | H10 | 120.3° | 120.0° |
| C10 | C11 | H11 | 119.4° | 120.0° |
| C12 | C11 | H11 | 119.4° | 120.0° |
| C11 | C12 | H12 | 120.3° | 119.9° |
| O14 | C13 | C15 | 119.9° | 120.7° |
| C13 | C15 | O16 | 119.9° | 120.7° |
| C13 | C15 | N17 | 117.6° | 118.5° |
| O16 | C15 | N17 | 122.4° | 120.8° |
| C15 | N17 | C18 | 125.6° | 122.5° |
| N17 | C18 | C19 | 118.3° | 109.5° |
| N17 | C18 | H18 | 106.6° | 109.5° |
| N17 | C18 | H18A | 106.6° | 109.5° |
| C18 | C19 | C20 | 118.0° | 120.0° |
| C18 | C19 | C25 | 122.3° | 120.0° |
| C19 | C18 | H18 | 106.7° | 109.4° |
| C19 | C18 | H18A | 106.6° | 109.4° |
| C20 | C19 | C25 | 119.7° | 120.0° |
| C19 | C20 | C21 | 121.1° | 120.0° |
| C19 | C20 | H20 | 119.4° | 120.0° |
| C19 | C25 | C24 | 119.3° | 120.1° |
| C19 | C25 | H25 | 120.3° | 120.0° |
| C20 | C21 | O22 | 120.6° | 120.1° |
| C20 | C21 | C23 | 119.1° | 119.9° |
| C21 | C20 | H20 | 119.4° | 120.0° |
| O22 | C21 | C23 | 120.3° | 120.0° |
| C21 | O22 | HO22 | 109.5° | 114.0° |
| C21 | C23 | C24 | 120.1° | 119.9° |
| C21 | C23 | H23 | 120.0° | 120.0° |
| C23 | C24 | C25 | 120.7° | 120.1° |
| C24 | C23 | H23 | 119.9° | 120.1° |
| C23 | C24 | H24 | 119.7° | 120.0° |
| C25 | C24 | H24 | 119.6° | 120.0° |
| C24 | C25 | H25 | 120.4° | 120.0° |
| C26 | N27 | C28 | 113.5° | 108.3° |
| N27 | C26 | H26 | 112.9° | 110.6° |
| N27 | C26 | H26A | 112.9° | 110.7° |
| C26 | N27 | HN27 | 108.2° | 111.0° |
| C28 | N27 | HN27 | 108.2° | 111.0° |
| N27 | C28 | H28 | 112.4° | 110.2° |
| N27 | C28 | H28A | 112.4° | 110.1° |
| H5 | C5 | H5A | 112.1° | 109.4° |
| H18 | C18 | H18A | 112.2° | 109.5° |
| H26 | C26 | H26A | 105.8° | 110.7° |
| H28 | C28 | H28A | 106.4° | 110.2° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C2 | C1 | N17 | C28 | 112.4° | 114.3° |
| C2 | C1 | N17 | H1 | 127.2° | 119.0° |
| C2 | C1 | C28 | H1 | 126.9° | 116.3° |
| C1 | C2 | N3 | C26 | 114.9° | 111.6° |
| C1 | C2 | N3 | H2 | 125.7° | 120.0° |
| C1 | C2 | C26 | H2 | 125.6° | 116.9° |
| C1 | C2 | N3 | C5 | 148.8° | 135.4° |
| C1 | C2 | N3 | C13 | 39.0° | 44.6° |
| C2 | C1 | N17 | C15 | 37.9° | 44.7° |
| C2 | C1 | N17 | C18 | 149.8° | 135.3° |
| C1 | C2 | C26 | N27 | 39.4° | 41.1° |
| C2 | C1 | C28 | N27 | 37.0° | 28.7° |
| C1 | C2 | C26 | H26 | 159.4° | 159.6° |
| C1 | C2 | C26 | H26A | 80.6° | 77.4° |
| C2 | C1 | C28 | H28 | 157.0° | 147.9° |
| C2 | C1 | C28 | H28A | 83.0° | 90.3° |
| N17 | C1 | C28 | H1 | 117.1° | 126.7° |
| N17 | C1 | C2 | N3 | 63.0° | 69.7° |
| N17 | C1 | C2 | C26 | 172.4° | 167.5° |
| C1 | N17 | C15 | C13 | 11.2° | 2.3° |
| C1 | N17 | C15 | O16 | 171.3° | 177.6° |
| C1 | N17 | C15 | C18 | 171.6° | 179.9° |
| C1 | N17 | C18 | C19 | 102.2° | 90.0° |
| N17 | C1 | C28 | N27 | 152.9° | 145.7° |
| N17 | C1 | C2 | H2 | 53.2° | 50.2° |
| C1 | N17 | C18 | H18 | 17.8° | 150.0° |
| C1 | N17 | C18 | H18A | 137.8° | 30.0° |
| N17 | C1 | C28 | H28 | 87.1° | 95.1° |
| N17 | C1 | C28 | H28A | 33.0° | 26.7° |
| C28 | C1 | C2 | N3 | 173.2° | 165.6° |
| C28 | C1 | C2 | C26 | 48.6° | 42.8° |
| C28 | C1 | N17 | C15 | 150.2° | 159.0° |
| C28 | C1 | N17 | C18 | 37.4° | 21.0° |
| C1 | C28 | N27 | C26 | 13.0° | 3.2° |
| C1 | C28 | N27 | H28 | 120.0° | 119.1° |
| C1 | C28 | N27 | H28A | 120.0° | 119.1° |
| C28 | C1 | C2 | H2 | 70.6° | 74.5° |
| C1 | C28 | N27 | HN27 | 133.0° | 125.3° |
| C1 | C28 | H28 | H28A | 123.4° | 121.9° |
| N3 | C2 | C26 | H2 | 116.3° | 128.1° |
| C2 | N3 | C5 | C13 | 171.3° | 180.0° |
| C2 | N3 | C5 | C6 | 91.8° | 90.0° |
| C2 | N3 | C13 | O14 | 170.7° | 177.8° |
| C2 | N3 | C13 | C15 | 10.5° | 2.2° |
| N3 | C2 | C26 | N27 | 157.5° | 156.2° |
| N3 | C2 | C1 | H1 | 53.6° | 49.3° |
| C2 | N3 | C5 | H5 | 28.2° | 150.0° |
| C2 | N3 | C5 | H5A | 148.2° | 30.0° |
| N3 | C2 | C26 | H26 | 82.5° | 85.3° |
| N3 | C2 | C26 | H26A | 37.5° | 37.7° |
| C26 | C2 | N3 | C5 | 33.9° | 23.8° |
| C26 | C2 | N3 | C13 | 153.9° | 156.2° |
| C2 | C26 | N27 | H26 | 120.0° | 118.5° |
| C2 | C26 | N27 | H26A | 120.0° | 118.5° |
| C2 | C26 | N27 | C28 | 16.4° | 24.3° |
| C26 | C2 | C1 | H1 | 71.0° | 73.5° |
| C2 | C26 | H26 | H26A | 124.0° | 123.0° |
| C2 | C26 | N27 | HN27 | 103.6° | 97.8° |
| N3 | C5 | C6 | H5 | 120.0° | 120.1° |
| N3 | C5 | C6 | H5A | 120.0° | 120.0° |
| N3 | C5 | C6 | C7 | 158.3° | 90.0° |
| N3 | C5 | C6 | C12 | 22.4° | 90.2° |
| C5 | N3 | C13 | O14 | 18.0° | 2.3° |
| C5 | N3 | C13 | C15 | 160.8° | 177.7° |
| C5 | N3 | C2 | H2 | 85.5° | 104.5° |
| N3 | C5 | H5 | H5A | 116.6° | 119.9° |
| C13 | N3 | C5 | C6 | 96.9° | 90.0° |
| N3 | C13 | O14 | C15 | 178.8° | 180.0° |
| N3 | C13 | C15 | O16 | 143.1° | 150.1° |
| N3 | C13 | C15 | N17 | 39.3° | 29.9° |
| C13 | N3 | C2 | H2 | 86.7° | 75.4° |
| C13 | N3 | C5 | H5 | 143.1° | 30.1° |
| C13 | N3 | C5 | H5A | 23.1° | 150.0° |
| C5 | C6 | C7 | C12 | 179.3° | 179.8° |
| C5 | C6 | C7 | C8 | 179.7° | 180.0° |
| C5 | C6 | C12 | C11 | 179.6° | 179.7° |
| C6 | C5 | H5 | H5A | 116.5° | 120.0° |
| C5 | C6 | C7 | H7 | 0.3° | 0.0° |
| C5 | C6 | C12 | H12 | 0.4° | 0.1° |
| C6 | C7 | C8 | H7 | 180.0° | 179.9° |
| C6 | C7 | C8 | O9 | 179.2° | 180.0° |
| C6 | C7 | C8 | C10 | 0.1° | 0.0° |
| C7 | C6 | C12 | C11 | 0.3° | 0.5° |
| C7 | C6 | C5 | H5 | 38.3° | 30.1° |
| C7 | C6 | C5 | H5A | 81.7° | 150.0° |
| C7 | C6 | C12 | H12 | 179.7° | 179.7° |
| C12 | C6 | C7 | C8 | 0.3° | 0.2° |
| C6 | C12 | C11 | C10 | 0.2° | 0.5° |
| C6 | C12 | C11 | H12 | 180.0° | 179.8° |
| C12 | C6 | C5 | H5 | 142.4° | 149.7° |
| C12 | C6 | C5 | H5A | 97.6° | 29.8° |
| C12 | C6 | C7 | H7 | 179.7° | 179.8° |
| C6 | C12 | C11 | H11 | 179.8° | 179.7° |
| C7 | C8 | O9 | C10 | 179.1° | 180.0° |
| C7 | C8 | C10 | C11 | 0.5° | 0.0° |
| C7 | C8 | O9 | HO9 | 180.0° | 90.0° |
| C7 | C8 | C10 | H10 | 179.5° | 180.0° |
| O9 | C8 | C10 | C11 | 179.6° | 180.0° |
| O9 | C8 | C7 | H7 | 0.9° | 0.1° |
| O9 | C8 | C10 | H10 | 0.4° | 0.0° |
| C8 | C10 | C11 | H10 | 180.0° | 180.0° |
| C8 | C10 | C11 | C12 | 0.6° | 0.2° |
| C10 | C8 | C7 | H7 | 179.9° | 179.9° |
| C10 | C8 | O9 | HO9 | 0.9° | 90.0° |
| C8 | C10 | C11 | H11 | 179.4° | 180.0° |
| C10 | C11 | C12 | H11 | 180.0° | 179.8° |
| C10 | C11 | C12 | H12 | 179.8° | 179.7° |
| C12 | C11 | C10 | H10 | 179.4° | 179.8° |
| O14 | C13 | C15 | O16 | 35.7° | 29.9° |
| O14 | C13 | C15 | N17 | 141.9° | 150.2° |
| C13 | C15 | O16 | N17 | 177.5° | 179.9° |
| C13 | C15 | N17 | C18 | 160.5° | 177.6° |
| O16 | C15 | N17 | C18 | 17.1° | 2.5° |
| C15 | N17 | C18 | C19 | 86.2° | 90.0° |
| C15 | N17 | C1 | H1 | 89.3° | 74.3° |
| C15 | N17 | C18 | H18 | 153.8° | 30.0° |
| C15 | N17 | C18 | H18A | 33.8° | 150.1° |
| N17 | C18 | C19 | H18 | 120.0° | 120.0° |
| N17 | C18 | C19 | H18A | 120.0° | 120.0° |
| N17 | C18 | C19 | C20 | 175.9° | 90.0° |
| N17 | C18 | C19 | C25 | 4.2° | 90.2° |
| C18 | N17 | C1 | H1 | 83.1° | 105.6° |
| N17 | C18 | H18 | H18A | 116.4° | 120.0° |
| C18 | C19 | C20 | C25 | 179.9° | 179.8° |
| C18 | C19 | C20 | C21 | 179.8° | 180.0° |
| C18 | C19 | C25 | C24 | 179.9° | 179.7° |
| C19 | C18 | H18 | H18A | 116.4° | 120.0° |
| C18 | C19 | C20 | H20 | 0.2° | 0.0° |
| C18 | C19 | C25 | H25 | 0.1° | 0.0° |
| C19 | C20 | C21 | H20 | 180.0° | 180.0° |
| C19 | C20 | C21 | O22 | 179.5° | 179.9° |
| C19 | C20 | C21 | C23 | 0.0° | 0.0° |
| C20 | C19 | C25 | C24 | 0.2° | 0.5° |
| C20 | C19 | C18 | H18 | 55.9° | 30.0° |
| C20 | C19 | C18 | H18A | 64.1° | 150.0° |
| C20 | C19 | C25 | H25 | 179.8° | 179.7° |
| C25 | C19 | C20 | C21 | 0.3° | 0.2° |
| C19 | C25 | C24 | C23 | 0.2° | 0.5° |
| C19 | C25 | C24 | H25 | 180.0° | 179.7° |
| C25 | C19 | C18 | H18 | 124.2° | 149.7° |
| C25 | C19 | C18 | H18A | 115.8° | 29.7° |
| C25 | C19 | C20 | H20 | 179.7° | 179.7° |
| C19 | C25 | C24 | H24 | 179.8° | 179.7° |
| C20 | C21 | O22 | C23 | 179.5° | 180.0° |
| C20 | C21 | C23 | C24 | 0.4° | 0.0° |
| C20 | C21 | O22 | HO22 | 180.0° | 90.0° |
| C20 | C21 | C23 | H23 | 179.6° | 180.0° |
| O22 | C21 | C23 | C24 | 179.9° | 179.9° |
| O22 | C21 | C20 | H20 | 0.5° | 0.0° |
| O22 | C21 | C23 | H23 | 0.1° | 0.0° |
| C21 | C23 | C24 | H23 | 180.0° | 180.0° |
| C21 | C23 | C24 | C25 | 0.5° | 0.2° |
| C23 | C21 | C20 | H20 | 180.0° | 180.0° |
| C23 | C21 | O22 | HO22 | 0.5° | 90.0° |
| C21 | C23 | C24 | H24 | 179.5° | 180.0° |
| C23 | C24 | C25 | H24 | 180.0° | 179.8° |
| C23 | C24 | C25 | H25 | 179.8° | 179.7° |
| C25 | C24 | C23 | H23 | 179.5° | 179.7° |
| C26 | N27 | C28 | HN27 | 120.0° | 122.1° |
| N27 | C26 | C2 | H2 | 86.2° | 75.7° |
| N27 | C26 | H26 | H26A | 124.0° | 123.0° |
| C26 | N27 | C28 | H28 | 133.0° | 122.3° |
| C26 | N27 | C28 | H28A | 107.0° | 115.9° |
| N27 | C28 | C1 | H1 | 89.9° | 87.6° |
| C28 | N27 | C26 | H26 | 136.4° | 142.8° |
| C28 | N27 | C26 | H26A | 103.6° | 94.2° |
| N27 | C28 | H28 | H28A | 123.4° | 121.7° |
| H1 | C1 | C2 | H2 | 169.8° | 169.2° |
| H1 | C1 | C28 | H28 | 30.1° | 31.5° |
| H1 | C1 | C28 | H28A | 150.1° | 153.4° |
| H2 | C2 | C26 | H26 | 33.8° | 42.8° |
| H2 | C2 | C26 | H26A | 153.8° | 165.8° |
| H10 | C10 | C11 | H11 | 0.6° | 0.0° |
| H11 | C11 | C12 | H12 | 0.2° | 0.1° |
| H23 | C23 | C24 | H24 | 0.5° | 0.0° |
| H24 | C24 | C25 | H25 | 0.2° | 0.0° |
| H26 | C26 | N27 | HN27 | 16.4° | 20.7° |
| H26A | C26 | N27 | HN27 | 136.4° | 143.7° |
| HN27 | N27 | C28 | H28 | 107.0° | 115.6° |
| HN27 | N27 | C28 | H28A | 13.1° | 6.2° |
