ICL
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C1 | O1 | doub | 1.21Å | 1.24Å | |
| C1 | C2 | sing | 1.47Å | 1.39Å | |
| C1 | H1 | sing | 1.08Å | 1.10Å | |
| C2 | C3 | doub | 1.40Å | 1.41Å | Aromatic |
| C2 | C7 | sing | 1.41Å | 1.43Å | Aromatic |
| C3 | CL | sing | 1.74Å | 1.66Å | |
| C3 | C4 | sing | 1.38Å | 1.40Å | Aromatic |
| C4 | C5 | doub | 1.39Å | 1.41Å | Aromatic |
| C4 | H4 | sing | 1.08Å | 1.10Å | |
| C5 | C6 | sing | 1.38Å | 1.40Å | Aromatic |
| C5 | H5 | sing | 1.08Å | 1.10Å | |
| C6 | C7 | doub | 1.39Å | 1.39Å | Aromatic |
| C6 | H6 | sing | 1.08Å | 1.10Å | |
| C7 | N1 | sing | 1.39Å | 1.38Å | |
| N1 | C8 | sing | 1.35Å | 1.36Å | |
| N1 | HN1 | sing | 0.97Å | 1.02Å | |
| C8 | O2 | doub | 1.21Å | 1.25Å | |
| C8 | C9 | sing | 1.51Å | 1.52Å | |
| C9 | C10 | sing | 1.53Å | 1.55Å | |
| C9 | N2 | sing | 1.47Å | 1.51Å | |
| C9 | H9 | sing | 1.09Å | 1.12Å | |
| C10 | C11 | sing | 1.53Å | 1.53Å | |
| C10 | C12 | sing | 1.53Å | 1.53Å | |
| C10 | H10 | sing | 1.09Å | 1.11Å | |
| C11 | H111 | sing | 1.09Å | 1.12Å | |
| C11 | H112 | sing | 1.09Å | 1.12Å | |
| C11 | H113 | sing | 1.09Å | 1.12Å | |
| C12 | H121 | sing | 1.09Å | 1.12Å | |
| C12 | H122 | sing | 1.09Å | 1.11Å | |
| C12 | H123 | sing | 1.09Å | 1.12Å | |
| N2 | C13 | sing | 1.35Å | 1.36Å | |
| N2 | HN2 | sing | 0.97Å | 1.02Å | |
| C13 | O3 | doub | 1.21Å | 1.25Å | |
| C13 | O4 | sing | 1.35Å | 1.33Å | |
| O4 | C14 | sing | 1.45Å | 1.50Å | |
| C14 | C15 | sing | 1.53Å | 1.55Å | |
| C14 | C16 | sing | 1.53Å | 1.54Å | |
| C14 | C17 | sing | 1.53Å | 1.54Å | |
| C15 | H151 | sing | 1.09Å | 1.11Å | |
| C15 | H152 | sing | 1.09Å | 1.11Å | |
| C15 | H153 | sing | 1.09Å | 1.11Å | |
| C16 | H161 | sing | 1.09Å | 1.11Å | |
| C16 | H162 | sing | 1.09Å | 1.12Å | |
| C16 | H163 | sing | 1.09Å | 1.12Å | |
| C17 | H171 | sing | 1.09Å | 1.11Å | |
| 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) |
| O1 | C1 | C2 | 124.6° | 120.0° |
| O1 | C1 | H1 | 111.6° | 120.0° |
| C2 | C1 | H1 | 123.9° | 120.0° |
| C1 | C2 | C3 | 117.8° | 120.2° |
| C1 | C2 | C7 | 121.1° | 120.2° |
| C3 | C2 | C7 | 120.8° | 119.5° |
| C2 | C3 | CL | 119.6° | 120.1° |
| C2 | C3 | C4 | 118.7° | 119.9° |
| C2 | C7 | C6 | 119.3° | 119.6° |
| C2 | C7 | N1 | 125.6° | 120.2° |
| CL | C3 | C4 | 121.7° | 120.0° |
| C3 | C4 | C5 | 120.3° | 120.3° |
| C3 | C4 | H4 | 119.5° | 119.8° |
| C5 | C4 | H4 | 120.2° | 119.8° |
| C4 | C5 | C6 | 120.9° | 120.5° |
| C4 | C5 | H5 | 119.9° | 119.7° |
| C6 | C5 | H5 | 119.1° | 119.8° |
| C5 | C6 | C7 | 119.8° | 120.1° |
| C5 | C6 | H6 | 120.4° | 119.9° |
| C7 | C6 | H6 | 119.8° | 119.9° |
| C6 | C7 | N1 | 113.8° | 120.2° |
| C7 | N1 | C8 | 123.1° | 120.0° |
| C7 | N1 | HN1 | 119.3° | 120.0° |
| C8 | N1 | HN1 | 117.6° | 120.0° |
| N1 | C8 | O2 | 123.4° | 120.0° |
| N1 | C8 | C9 | 119.6° | 120.0° |
| O2 | C8 | C9 | 114.8° | 120.0° |
| C8 | C9 | C10 | 104.9° | 109.5° |
| C8 | C9 | N2 | 107.8° | 109.5° |
| C8 | C9 | H9 | 113.8° | 109.5° |
| C10 | C9 | N2 | 110.4° | 109.4° |
| C10 | C9 | H9 | 111.3° | 109.4° |
| C9 | C10 | C11 | 112.0° | 109.5° |
| C9 | C10 | C12 | 110.8° | 109.4° |
| C9 | C10 | H10 | 108.3° | 109.5° |
| N2 | C9 | H9 | 108.6° | 109.5° |
| C9 | N2 | C13 | 125.2° | 120.0° |
| C9 | N2 | HN2 | 123.0° | 119.9° |
| C11 | C10 | C12 | 113.4° | 109.5° |
| C11 | C10 | H10 | 105.2° | 109.5° |
| C10 | C11 | H111 | 112.1° | 109.5° |
| C10 | C11 | H112 | 111.3° | 109.4° |
| C10 | C11 | H113 | 111.3° | 109.5° |
| C12 | C10 | H10 | 106.7° | 109.5° |
| C10 | C12 | H121 | 110.8° | 109.5° |
| C10 | C12 | H122 | 111.8° | 109.5° |
| C10 | C12 | H123 | 111.7° | 109.5° |
| H111 | C11 | H112 | 111.2° | 109.5° |
| H111 | C11 | H113 | 111.2° | 109.5° |
| H112 | C11 | H113 | 99.1° | 109.5° |
| H121 | C12 | H122 | 111.7° | 109.5° |
| H121 | C12 | H123 | 111.7° | 109.5° |
| H122 | C12 | H123 | 98.7° | 109.4° |
| C13 | N2 | HN2 | 111.8° | 120.0° |
| N2 | C13 | O3 | 125.5° | 120.0° |
| N2 | C13 | O4 | 108.0° | 120.0° |
| O3 | C13 | O4 | 126.5° | 120.0° |
| C13 | O4 | C14 | 118.9° | 120.0° |
| O4 | C14 | C15 | 110.3° | 109.5° |
| O4 | C14 | C16 | 112.7° | 109.5° |
| O4 | C14 | C17 | 106.1° | 109.4° |
| C15 | C14 | C16 | 110.0° | 109.4° |
| C15 | C14 | C17 | 109.9° | 109.5° |
| C14 | C15 | H151 | 110.3° | 109.5° |
| C14 | C15 | H152 | 111.8° | 109.5° |
| C14 | C15 | H153 | 111.9° | 109.5° |
| C16 | C14 | C17 | 107.7° | 109.5° |
| C14 | C16 | H161 | 112.7° | 109.5° |
| C14 | C16 | H162 | 111.1° | 109.4° |
| C14 | C16 | H163 | 111.1° | 109.5° |
| C14 | C17 | H171 | 106.1° | 109.5° |
| C14 | C17 | H172 | 113.5° | 109.5° |
| C14 | C17 | H173 | 113.4° | 109.5° |
| H151 | C15 | H152 | 111.9° | 109.5° |
| H151 | C15 | H153 | 111.9° | 109.4° |
| H152 | C15 | H153 | 98.6° | 109.4° |
| H161 | C16 | H162 | 111.0° | 109.4° |
| H161 | C16 | H163 | 111.0° | 109.5° |
| H162 | C16 | H163 | 99.2° | 109.4° |
| H171 | C17 | H172 | 113.5° | 109.4° |
| H171 | C17 | H173 | 113.4° | 109.4° |
| H172 | C17 | H173 | 97.0° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| O1 | C1 | C2 | H1 | 179.9° | 179.9° |
| O1 | C1 | C2 | C3 | 145.2° | 0.0° |
| O1 | C1 | C2 | C7 | 29.2° | 179.4° |
| C1 | C2 | C3 | C7 | 174.5° | 179.4° |
| C1 | C2 | C3 | CL | 9.5° | 0.3° |
| C1 | C2 | C3 | C4 | 170.0° | 179.9° |
| C1 | C2 | C7 | C6 | 172.5° | 179.9° |
| C1 | C2 | C7 | N1 | 21.2° | 0.3° |
| H1 | C1 | C2 | C3 | 34.8° | 179.9° |
| H1 | C1 | C2 | C7 | 150.7° | 0.6° |
| C2 | C3 | CL | C4 | 179.5° | 179.6° |
| C2 | C3 | C4 | C5 | 4.3° | 0.4° |
| C2 | C3 | C4 | H4 | 175.7° | 179.7° |
| C3 | C2 | C7 | C6 | 1.7° | 0.7° |
| C3 | C2 | C7 | N1 | 164.5° | 179.6° |
| C7 | C2 | C3 | CL | 176.0° | 179.7° |
| C7 | C2 | C3 | C4 | 4.5° | 0.7° |
| C2 | C7 | C6 | C5 | 1.2° | 0.4° |
| C2 | C7 | C6 | N1 | 167.8° | 179.6° |
| C2 | C7 | C6 | H6 | 178.8° | 179.7° |
| C2 | C7 | N1 | C8 | 34.4° | 149.8° |
| C2 | C7 | N1 | HN1 | 145.6° | 30.2° |
| CL | C3 | C4 | C5 | 176.1° | 180.0° |
| CL | C3 | C4 | H4 | 3.9° | 0.1° |
| C3 | C4 | C5 | H4 | 180.0° | 179.9° |
| C3 | C4 | C5 | C6 | 1.5° | 0.1° |
| C3 | C4 | C5 | H5 | 178.5° | 179.9° |
| C4 | C5 | C6 | H5 | 180.0° | 180.0° |
| C4 | C5 | C6 | C7 | 1.3° | 0.0° |
| C4 | C5 | C6 | H6 | 178.7° | 180.0° |
| H4 | C4 | C5 | C6 | 178.5° | 179.9° |
| H4 | C4 | C5 | H5 | 1.5° | 0.0° |
| C5 | C6 | C7 | H6 | 180.0° | 179.9° |
| C5 | C6 | C7 | N1 | 168.9° | 180.0° |
| H5 | C5 | C6 | C7 | 178.7° | 179.9° |
| H5 | C5 | C6 | H6 | 1.3° | 0.0° |
| C6 | C7 | N1 | C8 | 132.4° | 30.6° |
| C6 | C7 | N1 | HN1 | 47.6° | 149.4° |
| H6 | C6 | C7 | N1 | 11.0° | 0.0° |
| C7 | N1 | C8 | HN1 | 180.0° | 180.0° |
| C7 | N1 | C8 | O2 | 9.7° | 5.5° |
| C7 | N1 | C8 | C9 | 172.0° | 174.5° |
| N1 | C8 | O2 | C9 | 163.2° | 179.9° |
| N1 | C8 | C9 | C10 | 101.4° | 83.7° |
| N1 | C8 | C9 | N2 | 140.9° | 156.3° |
| N1 | C8 | C9 | H9 | 20.4° | 36.2° |
| HN1 | N1 | C8 | O2 | 170.3° | 174.5° |
| HN1 | N1 | C8 | C9 | 8.0° | 5.5° |
| O2 | C8 | C9 | C10 | 94.7° | 96.3° |
| O2 | C8 | C9 | N2 | 22.9° | 23.6° |
| O2 | C8 | C9 | H9 | 143.4° | 143.7° |
| C8 | C9 | C10 | N2 | 115.9° | 120.0° |
| C8 | C9 | C10 | H9 | 123.5° | 120.0° |
| C8 | C9 | N2 | H9 | 123.7° | 120.1° |
| C8 | C9 | C10 | C11 | 133.0° | 174.3° |
| C8 | C9 | C10 | C12 | 99.2° | 65.7° |
| C8 | C9 | C10 | H10 | 17.4° | 54.3° |
| C8 | C9 | N2 | C13 | 96.9° | 150.0° |
| C8 | C9 | N2 | HN2 | 83.2° | 30.0° |
| C10 | C9 | N2 | H9 | 122.2° | 119.9° |
| C9 | C10 | C11 | C12 | 126.4° | 120.0° |
| C9 | C10 | C11 | H10 | 117.4° | 120.0° |
| C9 | C10 | C12 | H10 | 117.6° | 120.0° |
| C9 | C10 | C11 | H111 | 180.0° | 180.0° |
| C9 | C10 | C11 | H112 | 54.7° | 60.0° |
| C9 | C10 | C11 | H113 | 54.7° | 60.0° |
| C9 | C10 | C12 | H121 | 180.0° | 54.3° |
| C9 | C10 | C12 | H122 | 54.7° | 65.8° |
| C9 | C10 | C12 | H123 | 54.8° | 174.3° |
| C10 | C9 | N2 | C13 | 149.0° | 90.0° |
| C10 | C9 | N2 | HN2 | 30.9° | 90.0° |
| N2 | C9 | C10 | C11 | 17.1° | 65.7° |
| N2 | C9 | C10 | C12 | 144.9° | 54.3° |
| N2 | C9 | C10 | H10 | 98.5° | 174.3° |
| C9 | N2 | C13 | HN2 | 179.9° | 180.0° |
| C9 | N2 | C13 | O3 | 4.2° | 0.0° |
| C9 | N2 | C13 | O4 | 175.0° | 180.0° |
| H9 | C9 | C10 | C11 | 103.5° | 54.3° |
| H9 | C9 | C10 | C12 | 24.2° | 174.3° |
| H9 | C9 | C10 | H10 | 140.9° | 65.7° |
| H9 | C9 | N2 | C13 | 26.8° | 30.0° |
| H9 | C9 | N2 | HN2 | 153.1° | 150.1° |
| C11 | C10 | C12 | H10 | 115.4° | 120.0° |
| C10 | C11 | H111 | H112 | 125.3° | 120.0° |
| C10 | C11 | H111 | H113 | 125.3° | 120.0° |
| C10 | C11 | H112 | H113 | 117.2° | 120.0° |
| C11 | C10 | C12 | H121 | 53.0° | 65.7° |
| C11 | C10 | C12 | H122 | 178.3° | 174.2° |
| C11 | C10 | C12 | H123 | 72.2° | 54.3° |
| C12 | C10 | C11 | H111 | 53.6° | 60.0° |
| C12 | C10 | C11 | H112 | 71.6° | 180.0° |
| C12 | C10 | C11 | H113 | 178.9° | 60.0° |
| C10 | C12 | H121 | H122 | 125.3° | 120.1° |
| C10 | C12 | H121 | H123 | 125.2° | 120.0° |
| C10 | C12 | H122 | H123 | 117.7° | 120.0° |
| H10 | C10 | C11 | H111 | 62.6° | 60.0° |
| H10 | C10 | C11 | H112 | 172.2° | 60.0° |
| H10 | C10 | C11 | H113 | 62.7° | 180.0° |
| H10 | C10 | C12 | H121 | 62.4° | 174.3° |
| H10 | C10 | C12 | H122 | 62.9° | 54.2° |
| H10 | C10 | C12 | H123 | 172.4° | 65.7° |
| H111 | C11 | H112 | H113 | 117.1° | 120.0° |
| H121 | C12 | H122 | H123 | 117.6° | 120.0° |
| N2 | C13 | O3 | O4 | 179.0° | 180.0° |
| N2 | C13 | O4 | C14 | 178.4° | 180.0° |
| HN2 | N2 | C13 | O3 | 175.8° | 180.0° |
| HN2 | N2 | C13 | O4 | 5.1° | 0.1° |
| O3 | C13 | O4 | C14 | 0.7° | 0.0° |
| C13 | O4 | C14 | C15 | 56.4° | 180.0° |
| C13 | O4 | C14 | C16 | 67.0° | 60.0° |
| C13 | O4 | C14 | C17 | 175.4° | 60.0° |
| O4 | C14 | C15 | C16 | 124.9° | 120.0° |
| O4 | C14 | C15 | C17 | 116.7° | 120.0° |
| O4 | C14 | C16 | C17 | 116.7° | 120.0° |
| O4 | C14 | C15 | H151 | 180.0° | 180.0° |
| O4 | C14 | C15 | H152 | 54.8° | 59.9° |
| O4 | C14 | C15 | H153 | 54.7° | 60.1° |
| O4 | C14 | C16 | H161 | 180.0° | 60.0° |
| O4 | C14 | C16 | H162 | 54.7° | 60.0° |
| O4 | C14 | C16 | H163 | 54.7° | 180.0° |
| O4 | C14 | C17 | H171 | 180.0° | 60.0° |
| O4 | C14 | C17 | H172 | 54.7° | 180.0° |
| O4 | C14 | C17 | H173 | 54.8° | 60.0° |
| C15 | C14 | C16 | C17 | 119.8° | 120.0° |
| C14 | C15 | H151 | H152 | 125.2° | 120.1° |
| C14 | C15 | H151 | H153 | 125.3° | 120.0° |
| C14 | C15 | H152 | H153 | 117.8° | 120.0° |
| C15 | C14 | C16 | H161 | 56.4° | 60.0° |
| C15 | C14 | C16 | H162 | 178.3° | 180.0° |
| C15 | C14 | C16 | H163 | 68.8° | 60.0° |
| C15 | C14 | C17 | H171 | 60.8° | 60.0° |
| C15 | C14 | C17 | H172 | 64.6° | 59.9° |
| C15 | C14 | C17 | H173 | 174.1° | 180.0° |
| C16 | C14 | C15 | H151 | 55.1° | 60.0° |
| C16 | C14 | C15 | H152 | 70.1° | 179.9° |
| C16 | C14 | C15 | H153 | 179.7° | 60.0° |
| C14 | C16 | H161 | H162 | 125.3° | 120.0° |
| C14 | C16 | H161 | H163 | 125.3° | 120.1° |
| C14 | C16 | H162 | H163 | 117.0° | 120.0° |
| C16 | C14 | C17 | H171 | 59.1° | 179.9° |
| C16 | C14 | C17 | H172 | 175.6° | 60.0° |
| C16 | C14 | C17 | H173 | 66.1° | 60.0° |
| C17 | C14 | C15 | H151 | 63.4° | 60.0° |
| C17 | C14 | C15 | H152 | 171.4° | 60.1° |
| C17 | C14 | C15 | H153 | 61.9° | 180.0° |
| C17 | C14 | C16 | H161 | 63.3° | 180.0° |
| C17 | C14 | C16 | H162 | 61.9° | 60.0° |
| C17 | C14 | C16 | H163 | 171.4° | 60.0° |
| C14 | C17 | H171 | H172 | 125.3° | 120.0° |
| C14 | C17 | H171 | H173 | 125.2° | 120.1° |
| C14 | C17 | H172 | H173 | 119.4° | 120.1° |
| H151 | C15 | H152 | H153 | 117.9° | 119.9° |
| H161 | C16 | H162 | H163 | 116.8° | 120.0° |
| H171 | C17 | H172 | H173 | 119.4° | 119.9° |
