IN4
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C1 | C2 | doub | 1.38Å | 1.39Å | Aromatic |
| C1 | C6 | sing | 1.39Å | 1.40Å | Aromatic |
| C1 | H1 | sing | 1.08Å | 1.10Å | |
| C2 | C3 | sing | 1.38Å | 1.39Å | Aromatic |
| C2 | H2 | sing | 1.08Å | 1.10Å | |
| C3 | C4 | doub | 1.38Å | 1.41Å | Aromatic |
| C3 | H3 | sing | 1.08Å | 1.10Å | |
| C4 | C5 | sing | 1.38Å | 1.38Å | Aromatic |
| C4 | C10 | sing | 1.51Å | 1.46Å | |
| C5 | C6 | doub | 1.39Å | 1.38Å | Aromatic |
| C5 | H5 | sing | 1.08Å | 1.10Å | |
| C6 | C20 | sing | 1.48Å | 1.49Å | |
| C10 | C9 | sing | 1.53Å | 1.52Å | |
| C10 | C14 | sing | 1.53Å | 1.55Å | |
| C10 | H10 | sing | 1.09Å | 1.12Å | |
| C9 | C11 | sing | 1.53Å | 1.51Å | |
| C9 | H91 | sing | 1.09Å | 1.11Å | |
| C9 | H92 | sing | 1.09Å | 1.11Å | |
| C11 | C12 | sing | 1.51Å | 1.51Å | |
| C11 | H111 | sing | 1.09Å | 1.11Å | |
| C11 | H112 | sing | 1.09Å | 1.12Å | |
| C12 | C7 | doub | 1.38Å | 1.39Å | Aromatic |
| C12 | C19 | sing | 1.38Å | 1.41Å | Aromatic |
| C20 | N3 | doub | 1.30Å | 1.31Å | |
| C20 | N4 | sing | 1.38Å | 1.30Å | |
| N3 | HN3 | sing | 0.97Å | 1.02Å | |
| N4 | HN41 | sing | 0.97Å | 1.02Å | |
| N4 | HN42 | sing | 0.97Å | 1.02Å | |
| C7 | C13 | sing | 1.38Å | 1.40Å | Aromatic |
| C7 | H7 | sing | 1.08Å | 1.10Å | |
| C13 | C15 | doub | 1.39Å | 1.41Å | Aromatic |
| C13 | H13 | sing | 1.08Å | 1.10Å | |
| C15 | C16 | sing | 1.48Å | 1.52Å | |
| C15 | C17 | sing | 1.39Å | 1.41Å | Aromatic |
| C16 | N2 | doub | 1.30Å | 1.32Å | |
| C16 | N1 | sing | 1.38Å | 1.34Å | |
| C17 | C19 | doub | 1.38Å | 1.40Å | Aromatic |
| C17 | H17 | sing | 1.08Å | 1.10Å | |
| C19 | H19 | sing | 1.08Å | 1.10Å | |
| N2 | HN2 | sing | 0.97Å | 1.02Å | |
| N1 | HN11 | sing | 0.97Å | 1.02Å | |
| N1 | HN12 | sing | 0.97Å | 1.02Å | |
| C14 | C22 | sing | 1.51Å | 1.54Å | |
| C14 | H141 | sing | 1.09Å | 1.12Å | |
| C14 | H142 | sing | 1.09Å | 1.11Å | |
| C22 | O3 | doub | 1.21Å | 1.23Å | |
| C22 | O4 | sing | 1.34Å | 1.38Å | |
| O4 | C8 | sing | 1.45Å | 1.42Å | |
| C8 | H81 | sing | 1.09Å | 1.11Å | |
| C8 | H82 | sing | 1.09Å | 1.11Å | |
| C8 | H83 | sing | 1.09Å | 1.12Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C2 | C1 | C6 | 120.4° | 119.8° |
| C2 | C1 | H1 | 119.5° | 120.1° |
| C1 | C2 | C3 | 118.9° | 120.2° |
| C1 | C2 | H2 | 120.4° | 119.9° |
| C6 | C1 | H1 | 120.1° | 120.1° |
| C1 | C6 | C5 | 120.6° | 119.7° |
| C1 | C6 | C20 | 120.7° | 120.1° |
| C3 | C2 | H2 | 120.7° | 119.9° |
| C2 | C3 | C4 | 120.0° | 120.2° |
| C2 | C3 | H3 | 119.6° | 119.9° |
| C4 | C3 | H3 | 120.4° | 119.9° |
| C3 | C4 | C5 | 120.4° | 120.1° |
| C3 | C4 | C10 | 124.4° | 119.9° |
| C5 | C4 | C10 | 115.2° | 120.0° |
| C4 | C5 | C6 | 119.6° | 120.0° |
| C4 | C5 | H5 | 120.3° | 120.0° |
| C4 | C10 | C9 | 106.7° | 109.5° |
| C4 | C10 | C14 | 114.8° | 109.5° |
| C4 | C10 | H10 | 109.3° | 109.4° |
| C6 | C5 | H5 | 120.1° | 120.0° |
| C5 | C6 | C20 | 118.7° | 120.2° |
| C6 | C20 | N3 | 123.4° | 120.0° |
| C6 | C20 | N4 | 118.0° | 120.0° |
| C9 | C10 | C14 | 113.6° | 109.5° |
| C9 | C10 | H10 | 110.6° | 109.5° |
| C10 | C9 | C11 | 114.0° | 109.4° |
| C10 | C9 | H91 | 110.5° | 109.5° |
| C10 | C9 | H92 | 110.5° | 109.5° |
| C14 | C10 | H10 | 101.7° | 109.4° |
| C10 | C14 | C22 | 116.6° | 109.5° |
| C10 | C14 | H141 | 109.6° | 109.4° |
| C10 | C14 | H142 | 109.7° | 109.5° |
| C11 | C9 | H91 | 110.5° | 109.5° |
| C11 | C9 | H92 | 110.5° | 109.4° |
| C9 | C11 | C12 | 108.0° | 109.4° |
| C9 | C11 | H111 | 112.8° | 109.5° |
| C9 | C11 | H112 | 112.7° | 109.4° |
| H91 | C9 | H92 | 99.8° | 109.5° |
| C12 | C11 | H111 | 112.8° | 109.4° |
| C12 | C11 | H112 | 112.7° | 109.5° |
| C11 | C12 | C7 | 118.5° | 119.9° |
| C11 | C12 | C19 | 121.8° | 119.8° |
| H111 | C11 | H112 | 97.7° | 109.5° |
| C7 | C12 | C19 | 119.7° | 120.3° |
| C12 | C7 | C13 | 119.6° | 120.2° |
| C12 | C7 | H7 | 120.0° | 119.9° |
| C12 | C19 | C17 | 120.8° | 120.1° |
| C12 | C19 | H19 | 119.8° | 119.9° |
| N3 | C20 | N4 | 118.6° | 120.0° |
| C20 | N3 | HN3 | 59.7° | 120.0° |
| C20 | N4 | HN41 | 118.0° | 120.1° |
| C20 | N4 | HN42 | 109.1° | 120.0° |
| HN41 | N4 | HN42 | 109.1° | 119.9° |
| C13 | C7 | H7 | 120.5° | 119.9° |
| C7 | C13 | C15 | 121.4° | 119.9° |
| C7 | C13 | H13 | 118.8° | 120.1° |
| C15 | C13 | H13 | 119.8° | 120.0° |
| C13 | C15 | C16 | 119.5° | 120.2° |
| C13 | C15 | C17 | 118.6° | 119.7° |
| C16 | C15 | C17 | 121.9° | 120.1° |
| C15 | C16 | N2 | 120.1° | 120.0° |
| C15 | C16 | N1 | 122.2° | 120.0° |
| C15 | C17 | C19 | 119.9° | 119.9° |
| C15 | C17 | H17 | 120.3° | 120.0° |
| N2 | C16 | N1 | 117.7° | 120.0° |
| C16 | N2 | HN2 | 62.2° | 120.0° |
| C16 | N1 | HN11 | 122.2° | 120.0° |
| C16 | N1 | HN12 | 107.7° | 120.0° |
| C19 | C17 | H17 | 119.8° | 120.1° |
| C17 | C19 | H19 | 119.3° | 120.0° |
| HN11 | N1 | HN12 | 107.7° | 119.9° |
| C22 | C14 | H141 | 109.6° | 109.5° |
| C22 | C14 | H142 | 109.6° | 109.5° |
| C14 | C22 | O3 | 120.4° | 120.0° |
| C14 | C22 | O4 | 117.9° | 120.0° |
| H141 | C14 | H142 | 100.5° | 109.4° |
| O3 | C22 | O4 | 121.7° | 120.0° |
| C22 | O4 | C8 | 125.5° | 120.0° |
| O4 | C8 | H81 | 125.5° | 109.5° |
| O4 | C8 | H82 | 106.6° | 109.5° |
| O4 | C8 | H83 | 106.6° | 109.4° |
| H81 | C8 | H82 | 106.5° | 109.6° |
| H81 | C8 | H83 | 106.5° | 109.4° |
| H82 | C8 | H83 | 103.0° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C2 | C1 | C6 | H1 | 180.0° | 180.0° |
| C1 | C2 | C3 | H2 | 180.0° | 180.0° |
| C1 | C2 | C3 | C4 | 0.1° | 0.0° |
| C1 | C2 | C3 | H3 | 179.9° | 180.0° |
| C2 | C1 | C6 | C5 | 2.6° | 0.3° |
| C2 | C1 | C6 | C20 | 179.0° | 180.0° |
| C6 | C1 | C2 | C3 | 2.3° | 0.0° |
| C6 | C1 | C2 | H2 | 177.7° | 180.0° |
| C1 | C6 | C5 | C4 | 0.7° | 0.6° |
| C1 | C6 | C5 | C20 | 178.4° | 179.7° |
| C1 | C6 | C5 | H5 | 179.3° | 180.0° |
| C1 | C6 | C20 | N3 | 178.2° | 180.0° |
| C1 | C6 | C20 | N4 | 3.9° | 0.0° |
| H1 | C1 | C2 | C3 | 177.7° | 180.0° |
| H1 | C1 | C2 | H2 | 2.3° | 0.1° |
| H1 | C1 | C6 | C5 | 177.4° | 179.7° |
| H1 | C1 | C6 | C20 | 1.0° | 0.0° |
| C2 | C3 | C4 | H3 | 180.0° | 180.0° |
| C2 | C3 | C4 | C5 | 1.8° | 0.3° |
| C2 | C3 | C4 | C10 | 179.9° | 180.0° |
| H2 | C2 | C3 | C4 | 179.9° | 180.0° |
| H2 | C2 | C3 | H3 | 0.1° | 0.0° |
| C3 | C4 | C5 | C10 | 178.4° | 179.7° |
| C3 | C4 | C5 | C6 | 1.5° | 0.6° |
| C3 | C4 | C5 | H5 | 178.5° | 180.0° |
| C3 | C4 | C10 | C9 | 94.5° | 60.0° |
| C3 | C4 | C10 | C14 | 32.4° | 60.1° |
| C3 | C4 | C10 | H10 | 145.9° | 180.0° |
| H3 | C3 | C4 | C5 | 178.2° | 179.7° |
| H3 | C3 | C4 | C10 | 0.0° | 0.0° |
| C4 | C5 | C6 | H5 | 179.9° | 179.4° |
| C4 | C5 | C6 | C20 | 179.1° | 179.7° |
| C5 | C4 | C10 | C9 | 83.9° | 119.6° |
| C5 | C4 | C10 | C14 | 149.3° | 120.3° |
| C5 | C4 | C10 | H10 | 35.8° | 0.3° |
| C10 | C4 | C5 | C6 | 179.9° | 179.7° |
| C10 | C4 | C5 | H5 | 0.1° | 0.3° |
| C4 | C10 | C9 | C14 | 127.5° | 120.1° |
| C4 | C10 | C9 | H10 | 118.8° | 119.9° |
| C4 | C10 | C14 | H10 | 117.9° | 119.9° |
| C4 | C10 | C9 | C11 | 171.8° | 180.0° |
| C4 | C10 | C9 | H91 | 46.6° | 60.0° |
| C4 | C10 | C9 | H92 | 63.0° | 60.1° |
| C4 | C10 | C14 | C22 | 48.3° | 59.9° |
| C4 | C10 | C14 | H141 | 173.6° | 60.1° |
| C4 | C10 | C14 | H142 | 76.9° | 180.0° |
| C5 | C6 | C20 | N3 | 3.4° | 0.3° |
| C5 | C6 | C20 | N4 | 174.5° | 179.7° |
| H5 | C5 | C6 | C20 | 0.9° | 0.3° |
| C6 | C20 | N3 | N4 | 177.9° | 180.0° |
| C6 | C20 | N3 | HN3 | 1.1° | 180.0° |
| C6 | C20 | N4 | HN41 | 180.0° | 180.0° |
| C6 | C20 | N4 | HN42 | 54.7° | 0.0° |
| C9 | C10 | C14 | H10 | 118.9° | 120.0° |
| C10 | C9 | C11 | H91 | 125.2° | 120.0° |
| C10 | C9 | C11 | H92 | 125.2° | 120.0° |
| C10 | C9 | H91 | H92 | 116.4° | 120.0° |
| C10 | C9 | C11 | C12 | 171.4° | 179.9° |
| C10 | C9 | C11 | H111 | 63.3° | 60.0° |
| C10 | C9 | C11 | H112 | 46.1° | 60.0° |
| C9 | C10 | C14 | C22 | 171.6° | 180.0° |
| C9 | C10 | C14 | H141 | 63.2° | 60.0° |
| C9 | C10 | C14 | H142 | 46.3° | 60.0° |
| C14 | C10 | C9 | C11 | 60.7° | 60.0° |
| C14 | C10 | C9 | H91 | 174.1° | 180.0° |
| C14 | C10 | C9 | H92 | 64.6° | 60.0° |
| C10 | C14 | C22 | H141 | 125.2° | 120.0° |
| C10 | C14 | C22 | H142 | 125.3° | 120.1° |
| C10 | C14 | H141 | H142 | 115.4° | 120.0° |
| C10 | C14 | C22 | O3 | 43.3° | 0.0° |
| C10 | C14 | C22 | O4 | 139.2° | 180.0° |
| H10 | C10 | C9 | C11 | 53.0° | 60.1° |
| H10 | C10 | C9 | H91 | 72.3° | 60.0° |
| H10 | C10 | C9 | H92 | 178.2° | 180.0° |
| H10 | C10 | C14 | C22 | 69.6° | 60.0° |
| H10 | C10 | C14 | H141 | 55.7° | 180.0° |
| H10 | C10 | C14 | H142 | 165.2° | 60.1° |
| C11 | C9 | H91 | H92 | 116.4° | 120.0° |
| C9 | C11 | C12 | H111 | 125.3° | 120.0° |
| C9 | C11 | C12 | H112 | 125.3° | 120.0° |
| C9 | C11 | H111 | H112 | 118.6° | 120.0° |
| C9 | C11 | C12 | C7 | 80.7° | 90.1° |
| C9 | C11 | C12 | C19 | 98.4° | 90.3° |
| H91 | C9 | C11 | C12 | 46.1° | 60.0° |
| H91 | C9 | C11 | H111 | 171.5° | 180.0° |
| H91 | C9 | C11 | H112 | 79.1° | 60.0° |
| H92 | C9 | C11 | C12 | 63.4° | 60.0° |
| H92 | C9 | C11 | H111 | 61.9° | 60.0° |
| H92 | C9 | C11 | H112 | 171.4° | 180.0° |
| C12 | C11 | H111 | H112 | 118.6° | 120.1° |
| C11 | C12 | C7 | C19 | 179.2° | 179.6° |
| C11 | C12 | C7 | C13 | 177.3° | 180.0° |
| C11 | C12 | C7 | H7 | 2.7° | 0.1° |
| C11 | C12 | C19 | C17 | 180.0° | 179.7° |
| C11 | C12 | C19 | H19 | 0.1° | 0.3° |
| H111 | C11 | C12 | C7 | 154.0° | 29.9° |
| H111 | C11 | C12 | C19 | 26.9° | 149.7° |
| H112 | C11 | C12 | C7 | 44.5° | 150.0° |
| H112 | C11 | C12 | C19 | 136.3° | 29.7° |
| C12 | C7 | C13 | H7 | 180.0° | 179.9° |
| C12 | C7 | C13 | C15 | 3.1° | 0.1° |
| C12 | C7 | C13 | H13 | 176.9° | 179.9° |
| C7 | C12 | C19 | C17 | 0.8° | 0.7° |
| C7 | C12 | C19 | H19 | 179.2° | 179.9° |
| C19 | C12 | C7 | C13 | 1.9° | 0.4° |
| C19 | C12 | C7 | H7 | 178.1° | 179.7° |
| C12 | C19 | C17 | C15 | 2.3° | 0.6° |
| C12 | C19 | C17 | H19 | 179.9° | 179.4° |
| C12 | C19 | C17 | H17 | 177.6° | 179.7° |
| N3 | C20 | N4 | HN41 | 1.9° | 0.0° |
| N3 | C20 | N4 | HN42 | 127.2° | 179.9° |
| N4 | C20 | N3 | HN3 | 176.8° | 0.0° |
| C20 | N4 | HN41 | HN42 | 125.3° | 179.9° |
| C7 | C13 | C15 | H13 | 180.0° | 180.0° |
| C7 | C13 | C15 | C16 | 176.8° | 180.0° |
| C7 | C13 | C15 | C17 | 1.6° | 0.1° |
| H7 | C7 | C13 | C15 | 176.8° | 180.0° |
| H7 | C7 | C13 | H13 | 3.1° | 0.1° |
| C13 | C15 | C16 | C17 | 178.4° | 179.9° |
| C13 | C15 | C16 | N2 | 176.2° | 0.0° |
| C13 | C15 | C16 | N1 | 2.9° | 180.0° |
| C13 | C15 | C17 | C19 | 1.1° | 0.3° |
| C13 | C15 | C17 | H17 | 178.9° | 180.0° |
| H13 | C13 | C15 | C16 | 3.2° | 0.0° |
| H13 | C13 | C15 | C17 | 178.4° | 180.0° |
| C15 | C16 | N2 | N1 | 179.2° | 180.0° |
| C16 | C15 | C17 | C19 | 179.4° | 179.7° |
| C16 | C15 | C17 | H17 | 0.5° | 0.1° |
| C15 | C16 | N2 | HN2 | 102.1° | 180.0° |
| C15 | C16 | N1 | HN11 | 180.0° | 180.0° |
| C15 | C16 | N1 | HN12 | 54.7° | 0.0° |
| C17 | C15 | C16 | N2 | 2.1° | 180.0° |
| C17 | C15 | C16 | N1 | 178.8° | 0.0° |
| C15 | C17 | C19 | H17 | 180.0° | 179.6° |
| C15 | C17 | C19 | H19 | 177.7° | 180.0° |
| N2 | C16 | N1 | HN11 | 0.8° | 0.0° |
| N2 | C16 | N1 | HN12 | 126.2° | 180.0° |
| N1 | C16 | N2 | HN2 | 77.0° | 0.0° |
| C16 | N1 | HN11 | HN12 | 125.3° | 180.0° |
| H17 | C17 | C19 | H19 | 2.3° | 0.3° |
| C22 | C14 | H141 | H142 | 115.4° | 120.0° |
| C14 | C22 | O3 | O4 | 177.4° | 179.9° |
| C14 | C22 | O4 | C8 | 177.0° | 180.0° |
| H141 | C14 | C22 | O3 | 82.0° | 120.0° |
| H141 | C14 | C22 | O4 | 95.5° | 60.0° |
| H142 | C14 | C22 | O3 | 168.6° | 120.0° |
| H142 | C14 | C22 | O4 | 13.9° | 59.9° |
| O3 | C22 | O4 | C8 | 0.4° | 0.1° |
| C22 | O4 | C8 | H81 | 180.0° | 180.0° |
| C22 | O4 | C8 | H82 | 54.7° | 59.9° |
| C22 | O4 | C8 | H83 | 54.7° | 60.1° |
| O4 | C8 | H81 | H82 | 125.3° | 120.1° |
| O4 | C8 | H81 | H83 | 125.3° | 119.9° |
| O4 | C8 | H82 | H83 | 112.0° | 119.9° |
| H81 | C8 | H82 | H83 | 111.9° | 120.0° |
