IH6
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C1 | C2 | sing | 1.47Å | 1.47Å | |
| C1 | H11 | sing | 1.09Å | 1.11Å | |
| C1 | H12 | sing | 1.09Å | 1.12Å | |
| C1 | H13 | sing | 1.09Å | 1.11Å | |
| C2 | C3 | trip | 1.17Å | 1.20Å | |
| C3 | C4 | sing | 1.47Å | 1.48Å | |
| C4 | O1 | sing | 1.43Å | 1.44Å | |
| C4 | H41 | sing | 1.09Å | 1.12Å | |
| C4 | H42 | sing | 1.09Å | 1.12Å | |
| O1 | C5 | sing | 1.36Å | 1.38Å | |
| C5 | C6 | doub | 1.39Å | 1.41Å | Aromatic |
| C5 | C10 | sing | 1.39Å | 1.41Å | Aromatic |
| C6 | C7 | sing | 1.38Å | 1.40Å | Aromatic |
| C6 | H6 | sing | 1.08Å | 1.10Å | |
| C7 | C8 | doub | 1.38Å | 1.40Å | Aromatic |
| C7 | H7 | sing | 1.08Å | 1.10Å | |
| C8 | C9 | sing | 1.38Å | 1.40Å | Aromatic |
| C8 | S1 | sing | 1.76Å | 1.77Å | |
| C9 | C10 | doub | 1.38Å | 1.40Å | Aromatic |
| C9 | H9 | sing | 1.08Å | 1.10Å | |
| C10 | H10 | sing | 1.08Å | 1.10Å | |
| S1 | O2 | doub | 1.42Å | 1.45Å | |
| S1 | O3 | doub | 1.42Å | 1.44Å | |
| S1 | N1 | sing | 1.66Å | 1.76Å | |
| N1 | C11 | sing | 1.46Å | 1.51Å | |
| N1 | C14 | sing | 1.46Å | 1.52Å | |
| C11 | C12 | sing | 1.53Å | 1.53Å | |
| C11 | H111 | sing | 1.09Å | 1.11Å | |
| C11 | H112 | sing | 1.09Å | 1.12Å | |
| C12 | S2 | sing | 1.82Å | 1.81Å | |
| C12 | H121 | sing | 1.09Å | 1.12Å | |
| C12 | H122 | sing | 1.09Å | 1.11Å | |
| S2 | C13 | sing | 1.82Å | 1.84Å | |
| C13 | C14 | sing | 1.53Å | 1.58Å | |
| C13 | C16 | sing | 1.53Å | 1.55Å | |
| C13 | C17 | sing | 1.53Å | 1.52Å | |
| C14 | C15 | sing | 1.51Å | 1.52Å | |
| C14 | H14 | sing | 1.09Å | 1.11Å | |
| C15 | O4 | doub | 1.21Å | 1.22Å | |
| C15 | N2 | sing | 1.35Å | 1.38Å | |
| N2 | O5 | sing | 1.42Å | 1.40Å | |
| N2 | HN2 | sing | 0.97Å | 1.02Å | |
| O5 | HO5 | sing | 0.97Å | 0.95Å | |
| C16 | H161 | sing | 1.09Å | 1.12Å | |
| C16 | H162 | sing | 1.09Å | 1.11Å | |
| C16 | H163 | sing | 1.09Å | 1.11Å | |
| C17 | H171 | sing | 1.09Å | 1.12Å | |
| C17 | H172 | sing | 1.09Å | 1.11Å | |
| C17 | H173 | sing | 1.09Å | 1.12Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C2 | C1 | H11 | 176.7° | 109.4° |
| C2 | C1 | H12 | 91.0° | 109.4° |
| C2 | C1 | H13 | 91.0° | 109.5° |
| C1 | C2 | C3 | 176.6° | 179.9° |
| H11 | C1 | H12 | 90.9° | 109.5° |
| H11 | C1 | H13 | 91.0° | 109.5° |
| H12 | C1 | H13 | 109.4° | 109.5° |
| C2 | C3 | C4 | 177.6° | 179.9° |
| C3 | C4 | O1 | 114.4° | 109.5° |
| C3 | C4 | H41 | 110.4° | 109.5° |
| C3 | C4 | H42 | 110.4° | 109.5° |
| O1 | C4 | H41 | 110.4° | 109.4° |
| O1 | C4 | H42 | 110.4° | 109.5° |
| C4 | O1 | C5 | 124.1° | 106.8° |
| H41 | C4 | H42 | 99.8° | 109.5° |
| O1 | C5 | C6 | 117.4° | 120.0° |
| O1 | C5 | C10 | 123.2° | 120.0° |
| C6 | C5 | C10 | 119.3° | 119.9° |
| C5 | C6 | C7 | 120.6° | 119.9° |
| C5 | C6 | H6 | 120.1° | 120.0° |
| C5 | C10 | C9 | 120.4° | 119.9° |
| C5 | C10 | H10 | 120.1° | 120.0° |
| C7 | C6 | H6 | 119.3° | 120.0° |
| C6 | C7 | C8 | 119.5° | 120.1° |
| C6 | C7 | H7 | 120.2° | 120.0° |
| C8 | C7 | H7 | 120.3° | 120.0° |
| C7 | C8 | C9 | 120.8° | 120.1° |
| C7 | C8 | S1 | 119.8° | 120.0° |
| C9 | C8 | S1 | 119.3° | 120.0° |
| C8 | C9 | C10 | 119.4° | 120.1° |
| C8 | C9 | H9 | 120.5° | 119.9° |
| C8 | S1 | O2 | 108.6° | 105.8° |
| C8 | S1 | O3 | 101.4° | 105.8° |
| C8 | S1 | N1 | 111.0° | 107.4° |
| C10 | C9 | H9 | 120.0° | 120.0° |
| C9 | C10 | H10 | 119.5° | 120.1° |
| O2 | S1 | O3 | 113.8° | 125.3° |
| O2 | S1 | N1 | 118.7° | 105.7° |
| O3 | S1 | N1 | 101.9° | 105.8° |
| S1 | N1 | C11 | 114.8° | 119.8° |
| S1 | N1 | C14 | 134.6° | 119.8° |
| C11 | N1 | C14 | 105.3° | 120.4° |
| N1 | C11 | C12 | 117.6° | 109.6° |
| N1 | C11 | H111 | 109.3° | 109.5° |
| N1 | C11 | H112 | 109.2° | 109.5° |
| N1 | C14 | C13 | 119.7° | 109.8° |
| N1 | C14 | C15 | 110.2° | 109.2° |
| N1 | C14 | H14 | 126.5° | 109.5° |
| C12 | C11 | H111 | 109.3° | 109.5° |
| C12 | C11 | H112 | 109.3° | 109.5° |
| C11 | C12 | S2 | 111.0° | 109.2° |
| C11 | C12 | H121 | 111.6° | 109.5° |
| C11 | C12 | H122 | 111.7° | 109.5° |
| H111 | C11 | H112 | 100.9° | 109.4° |
| S2 | C12 | H121 | 111.6° | 109.5° |
| S2 | C12 | H122 | 111.6° | 109.5° |
| C12 | S2 | C13 | 95.2° | 99.7° |
| H121 | C12 | H122 | 98.8° | 109.6° |
| S2 | C13 | C14 | 93.8° | 109.3° |
| S2 | C13 | C16 | 110.7° | 109.5° |
| S2 | C13 | C17 | 103.3° | 109.5° |
| C14 | C13 | C16 | 118.6° | 109.6° |
| C14 | C13 | C17 | 120.0° | 109.4° |
| C13 | C14 | C15 | 128.6° | 109.4° |
| C13 | C14 | H14 | 63.6° | 109.5° |
| C16 | C13 | C17 | 107.9° | 109.5° |
| C13 | C16 | H161 | 110.7° | 109.5° |
| C13 | C16 | H162 | 111.8° | 109.5° |
| C13 | C16 | H163 | 111.8° | 109.5° |
| C13 | C17 | H171 | 103.4° | 109.5° |
| C13 | C17 | H172 | 114.6° | 109.5° |
| C13 | C17 | H173 | 114.6° | 109.5° |
| C15 | C14 | H14 | 96.8° | 109.5° |
| C14 | C15 | O4 | 126.1° | 120.0° |
| C14 | C15 | N2 | 107.8° | 120.0° |
| O4 | C15 | N2 | 126.0° | 120.0° |
| C15 | N2 | O5 | 118.4° | 120.0° |
| C15 | N2 | HN2 | 120.1° | 120.0° |
| O5 | N2 | HN2 | 121.5° | 120.0° |
| N2 | O5 | HO5 | 118.4° | 106.8° |
| H161 | C16 | H162 | 111.8° | 109.4° |
| H161 | C16 | H163 | 111.7° | 109.4° |
| H162 | C16 | H163 | 98.7° | 109.4° |
| H171 | C17 | H172 | 114.5° | 109.5° |
| H171 | C17 | H173 | 114.5° | 109.4° |
| H172 | C17 | H173 | 96.0° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C2 | C1 | H11 | H12 | 125.4° | 119.9° |
| C2 | C1 | H11 | H13 | 125.3° | 120.0° |
| C2 | C1 | H12 | H13 | 91.4° | 120.0° |
| C1 | C2 | C3 | C4 | 4.1° | 180.0° |
| H11 | C1 | H12 | H13 | 91.4° | 120.0° |
| H11 | C1 | C2 | C3 | 179.9° | 104.8° |
| H12 | C1 | C2 | C3 | 54.7° | 135.2° |
| H13 | C1 | C2 | C3 | 54.7° | 15.1° |
| C2 | C3 | C4 | O1 | 161.3° | 104.8° |
| C2 | C3 | C4 | H41 | 36.0° | 15.1° |
| C2 | C3 | C4 | H42 | 73.4° | 135.2° |
| C3 | C4 | O1 | H41 | 125.3° | 120.0° |
| C3 | C4 | O1 | H42 | 125.3° | 120.0° |
| C3 | C4 | H41 | H42 | 116.2° | 120.0° |
| C3 | C4 | O1 | C5 | 59.7° | 179.9° |
| O1 | C4 | H41 | H42 | 116.2° | 120.0° |
| C4 | O1 | C5 | C6 | 29.6° | 180.0° |
| C4 | O1 | C5 | C10 | 151.0° | 0.3° |
| H41 | C4 | O1 | C5 | 175.1° | 60.1° |
| H42 | C4 | O1 | C5 | 65.6° | 59.9° |
| O1 | C5 | C6 | C10 | 179.5° | 179.7° |
| O1 | C5 | C6 | C7 | 179.8° | 179.9° |
| O1 | C5 | C6 | H6 | 0.2° | 0.0° |
| O1 | C5 | C10 | C9 | 179.4° | 179.7° |
| O1 | C5 | C10 | H10 | 0.6° | 0.3° |
| C5 | C6 | C7 | H6 | 179.9° | 180.0° |
| C5 | C6 | C7 | C8 | 0.7° | 0.1° |
| C5 | C6 | C7 | H7 | 179.3° | 180.0° |
| C6 | C5 | C10 | C9 | 0.1° | 0.6° |
| C6 | C5 | C10 | H10 | 180.0° | 180.0° |
| C10 | C5 | C6 | C7 | 0.3° | 0.3° |
| C10 | C5 | C6 | H6 | 179.6° | 179.7° |
| C5 | C10 | C9 | C8 | 0.0° | 0.6° |
| C5 | C10 | C9 | H10 | 180.0° | 179.4° |
| C5 | C10 | C9 | H9 | 180.0° | 179.6° |
| C6 | C7 | C8 | H7 | 180.0° | 179.9° |
| C6 | C7 | C8 | C9 | 0.8° | 0.1° |
| C6 | C7 | C8 | S1 | 178.5° | 180.0° |
| H6 | C6 | C7 | C8 | 179.2° | 180.0° |
| H6 | C6 | C7 | H7 | 0.8° | 0.1° |
| C7 | C8 | C9 | S1 | 177.7° | 179.9° |
| C7 | C8 | C9 | C10 | 0.4° | 0.2° |
| C7 | C8 | C9 | H9 | 179.6° | 180.0° |
| C7 | C8 | S1 | O2 | 6.7° | 22.7° |
| C7 | C8 | S1 | O3 | 126.8° | 157.4° |
| C7 | C8 | S1 | N1 | 125.6° | 89.9° |
| H7 | C7 | C8 | C9 | 179.3° | 180.0° |
| H7 | C7 | C8 | S1 | 1.5° | 0.1° |
| C8 | C9 | C10 | H9 | 180.0° | 179.8° |
| C8 | C9 | C10 | H10 | 180.0° | 180.0° |
| C9 | C8 | S1 | O2 | 171.1° | 157.4° |
| C9 | C8 | S1 | O3 | 50.9° | 22.6° |
| C9 | C8 | S1 | N1 | 56.6° | 90.0° |
| S1 | C8 | C9 | C10 | 178.1° | 179.7° |
| S1 | C8 | C9 | H9 | 1.9° | 0.1° |
| C8 | S1 | O2 | O3 | 112.1° | 123.1° |
| C8 | S1 | O2 | N1 | 128.0° | 113.8° |
| C8 | S1 | O3 | N1 | 114.6° | 113.8° |
| C8 | S1 | N1 | C11 | 141.9° | 90.0° |
| C8 | S1 | N1 | C14 | 68.4° | 90.2° |
| H9 | C9 | C10 | H10 | 0.0° | 0.2° |
| O2 | S1 | O3 | N1 | 129.0° | 123.1° |
| O2 | S1 | N1 | C11 | 91.2° | 157.4° |
| O2 | S1 | N1 | C14 | 58.5° | 22.4° |
| O3 | S1 | N1 | C11 | 34.6° | 22.6° |
| O3 | S1 | N1 | C14 | 175.7° | 157.1° |
| S1 | N1 | C11 | C14 | 158.1° | 179.8° |
| S1 | N1 | C11 | C12 | 112.8° | 117.1° |
| S1 | N1 | C11 | H111 | 12.5° | 122.8° |
| S1 | N1 | C11 | H112 | 122.0° | 2.9° |
| S1 | N1 | C14 | C13 | 86.8° | 117.2° |
| S1 | N1 | C14 | C15 | 80.3° | 122.8° |
| S1 | N1 | C14 | H14 | 164.3° | 3.0° |
| N1 | C11 | C12 | H111 | 125.3° | 120.1° |
| N1 | C11 | C12 | H112 | 125.2° | 120.0° |
| N1 | C11 | H111 | H112 | 115.0° | 119.9° |
| N1 | C11 | C12 | S2 | 56.1° | 59.3° |
| N1 | C11 | C12 | H121 | 69.1° | 179.2° |
| N1 | C11 | C12 | H122 | 178.6° | 60.6° |
| C11 | N1 | C14 | C13 | 64.9° | 62.5° |
| C11 | N1 | C14 | C15 | 128.1° | 57.4° |
| C11 | N1 | C14 | H14 | 12.7° | 177.2° |
| C14 | N1 | C11 | C12 | 45.4° | 62.6° |
| C14 | N1 | C11 | H111 | 170.6° | 57.5° |
| C14 | N1 | C11 | H112 | 79.9° | 177.4° |
| N1 | C14 | C13 | S2 | 81.1° | 59.1° |
| N1 | C14 | C13 | C15 | 164.4° | 119.8° |
| N1 | C14 | C13 | H14 | 118.8° | 120.3° |
| N1 | C14 | C13 | C16 | 35.1° | 179.1° |
| N1 | C14 | C13 | C17 | 171.1° | 60.8° |
| N1 | C14 | C15 | H14 | 133.0° | 119.8° |
| N1 | C14 | C15 | O4 | 119.3° | 20.2° |
| N1 | C14 | C15 | N2 | 62.1° | 159.7° |
| C12 | C11 | H111 | H112 | 115.1° | 120.0° |
| C11 | C12 | S2 | H121 | 125.2° | 119.9° |
| C11 | C12 | S2 | H122 | 125.3° | 119.9° |
| C11 | C12 | H121 | H122 | 117.6° | 120.2° |
| C11 | C12 | S2 | C13 | 66.1° | 57.4° |
| H111 | C11 | C12 | S2 | 178.6° | 60.7° |
| H111 | C11 | C12 | H121 | 56.1° | 59.2° |
| H111 | C11 | C12 | H122 | 53.4° | 179.4° |
| H112 | C11 | C12 | S2 | 69.1° | 179.4° |
| H112 | C11 | C12 | H121 | 165.6° | 60.7° |
| H112 | C11 | C12 | H122 | 56.1° | 59.4° |
| S2 | C12 | H121 | H122 | 117.6° | 120.1° |
| C12 | S2 | C13 | C14 | 68.3° | 57.2° |
| C12 | S2 | C13 | C16 | 54.3° | 177.3° |
| C12 | S2 | C13 | C17 | 169.6° | 62.6° |
| H121 | C12 | S2 | C13 | 59.1° | 177.3° |
| H122 | C12 | S2 | C13 | 168.7° | 62.5° |
| S2 | C13 | C14 | C16 | 116.1° | 120.0° |
| S2 | C13 | C14 | C17 | 107.8° | 119.9° |
| S2 | C13 | C16 | C17 | 112.4° | 120.1° |
| S2 | C13 | C14 | C15 | 114.5° | 60.7° |
| S2 | C13 | C14 | H14 | 37.7° | 179.4° |
| S2 | C13 | C16 | H161 | 180.0° | 60.0° |
| S2 | C13 | C16 | H162 | 54.8° | 180.0° |
| S2 | C13 | C16 | H163 | 54.8° | 60.0° |
| S2 | C13 | C17 | H171 | 180.0° | 60.0° |
| S2 | C13 | C17 | H172 | 54.8° | 180.0° |
| S2 | C13 | C17 | H173 | 54.8° | 60.0° |
| C14 | C13 | C16 | C17 | 140.9° | 120.0° |
| C13 | C14 | C15 | H14 | 61.4° | 119.9° |
| C13 | C14 | C15 | O4 | 46.3° | 100.0° |
| C13 | C14 | C15 | N2 | 132.3° | 80.0° |
| C14 | C13 | C16 | H161 | 73.3° | 179.8° |
| C14 | C13 | C16 | H162 | 51.9° | 60.2° |
| C14 | C13 | C16 | H163 | 161.5° | 59.8° |
| C14 | C13 | C17 | H171 | 77.5° | 59.7° |
| C14 | C13 | C17 | H172 | 157.3° | 60.3° |
| C14 | C13 | C17 | H173 | 47.7° | 179.7° |
| C16 | C13 | C14 | C15 | 129.3° | 59.3° |
| C16 | C13 | C14 | H14 | 153.8° | 60.6° |
| C13 | C16 | H161 | H162 | 125.3° | 120.1° |
| C13 | C16 | H161 | H163 | 125.2° | 120.0° |
| C13 | C16 | H162 | H163 | 117.7° | 120.0° |
| C16 | C13 | C17 | H171 | 62.7° | 179.9° |
| C16 | C13 | C17 | H172 | 62.5° | 59.9° |
| C16 | C13 | C17 | H173 | 172.1° | 60.2° |
| C17 | C13 | C14 | C15 | 6.7° | 179.4° |
| C17 | C13 | C14 | H14 | 70.1° | 59.5° |
| C17 | C13 | C16 | H161 | 67.5° | 60.1° |
| C17 | C13 | C16 | H162 | 167.2° | 59.9° |
| C17 | C13 | C16 | H163 | 57.6° | 179.9° |
| C13 | C17 | H171 | H172 | 125.3° | 120.0° |
| C13 | C17 | H171 | H173 | 125.3° | 120.0° |
| C13 | C17 | H172 | H173 | 120.5° | 120.0° |
| C14 | C15 | O4 | N2 | 178.3° | 179.9° |
| C14 | C15 | N2 | O5 | 179.4° | 180.0° |
| C14 | C15 | N2 | HN2 | 0.6° | 0.1° |
| H14 | C14 | C15 | O4 | 107.7° | 140.0° |
| H14 | C14 | C15 | N2 | 70.9° | 39.9° |
| O4 | C15 | N2 | O5 | 0.8° | 0.1° |
| O4 | C15 | N2 | HN2 | 179.2° | 180.0° |
| C15 | N2 | O5 | HN2 | 180.0° | 179.9° |
| C15 | N2 | O5 | HO5 | 180.0° | 180.0° |
| HN2 | N2 | O5 | HO5 | 0.0° | 0.1° |
| H161 | C16 | H162 | H163 | 117.6° | 119.9° |
| H171 | C17 | H172 | H173 | 120.3° | 120.0° |
