HLH
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| O02 | C01 | doub | 1.22Å | 1.19Å | |
| C08 | C09 | doub | 1.37Å | 1.39Å | Aromatic |
| C08 | C07 | sing | 1.40Å | 1.43Å | Aromatic |
| C09 | C10 | sing | 1.39Å | 1.40Å | Aromatic |
| C18 | C17 | sing | 1.53Å | 1.53Å | |
| C01 | C07 | sing | 1.47Å | 1.42Å | |
| C01 | C03 | sing | 1.42Å | 1.39Å | |
| C17 | C16 | sing | 1.53Å | 1.53Å | |
| C07 | C06 | doub | 1.41Å | 1.36Å | Aromatic |
| C10 | C11 | doub | 1.38Å | 1.39Å | Aromatic |
| C03 | C04 | doub | 1.35Å | 1.40Å | |
| C06 | C11 | sing | 1.39Å | 1.43Å | Aromatic |
| C06 | N05 | sing | 1.38Å | 1.37Å | |
| C16 | C15 | sing | 1.53Å | 1.53Å | |
| C14 | C15 | sing | 1.53Å | 1.53Å | |
| C14 | C13 | sing | 1.53Å | 1.53Å | |
| C04 | N05 | sing | 1.35Å | 1.33Å | |
| C04 | C12 | sing | 1.51Å | 1.53Å | |
| C13 | C12 | sing | 1.53Å | 1.53Å | |
| C03 | H031 | sing | 1.08Å | 1.08Å | |
| C08 | H081 | sing | 1.08Å | 1.08Å | |
| C09 | H091 | sing | 1.08Å | 1.08Å | |
| C10 | H101 | sing | 1.08Å | 1.08Å | |
| C11 | H111 | sing | 1.08Å | 1.08Å | |
| C12 | H122 | sing | 1.09Å | 1.10Å | |
| C12 | H121 | sing | 1.09Å | 1.10Å | |
| C13 | H131 | sing | 1.09Å | 1.10Å | |
| C13 | H132 | sing | 1.09Å | 1.10Å | |
| C14 | H142 | sing | 1.09Å | 1.10Å | |
| C14 | H141 | sing | 1.09Å | 1.10Å | |
| C15 | H152 | sing | 1.09Å | 1.10Å | |
| C15 | H151 | sing | 1.09Å | 1.10Å | |
| C16 | H162 | sing | 1.09Å | 1.10Å | |
| C16 | H161 | sing | 1.09Å | 1.10Å | |
| C17 | H172 | sing | 1.09Å | 1.10Å | |
| C17 | H171 | sing | 1.09Å | 1.10Å | |
| C18 | H181 | sing | 1.09Å | 1.10Å | |
| C18 | H183 | sing | 1.09Å | 1.10Å | |
| C18 | H182 | sing | 1.09Å | 1.10Å | |
| N05 | H051 | sing | 0.97Å | 1.00Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| O02 | C01 | C07 | 120.1° | 121.2° |
| O02 | C01 | C03 | 120.1° | 121.1° |
| C09 | C08 | C07 | 119.9° | 119.7° |
| C08 | C09 | C10 | 120.1° | 120.5° |
| C09 | C08 | H081 | 120.0° | 120.2° |
| C08 | C09 | H091 | 120.0° | 119.7° |
| C08 | C07 | C01 | 121.8° | 121.5° |
| C08 | C07 | C06 | 119.9° | 120.0° |
| C07 | C08 | H081 | 120.0° | 120.1° |
| C09 | C10 | C11 | 120.0° | 120.7° |
| C10 | C09 | H091 | 119.9° | 119.7° |
| C09 | C10 | H101 | 120.0° | 119.6° |
| C18 | C17 | C16 | 111.8° | 109.5° |
| C18 | C17 | H172 | 108.9° | 109.5° |
| C18 | C17 | H171 | 108.9° | 109.5° |
| C17 | C18 | H181 | 109.5° | 109.5° |
| C17 | C18 | H183 | 109.5° | 109.4° |
| C17 | C18 | H182 | 109.5° | 109.5° |
| C07 | C01 | C03 | 119.9° | 117.7° |
| C01 | C07 | C06 | 118.3° | 118.5° |
| C01 | C03 | C04 | 118.3° | 120.1° |
| C01 | C03 | H031 | 120.9° | 119.9° |
| C17 | C16 | C15 | 112.1° | 109.5° |
| C17 | C16 | H162 | 108.8° | 109.5° |
| C17 | C16 | H161 | 108.8° | 109.5° |
| C16 | C17 | H172 | 108.9° | 109.5° |
| C16 | C17 | H171 | 108.9° | 109.5° |
| C07 | C06 | C11 | 120.1° | 119.3° |
| C07 | C06 | N05 | 121.3° | 119.5° |
| C10 | C11 | C06 | 119.9° | 119.7° |
| C11 | C10 | H101 | 120.0° | 119.7° |
| C10 | C11 | H111 | 120.1° | 120.1° |
| C03 | C04 | N05 | 121.3° | 122.5° |
| C03 | C04 | C12 | 119.8° | 118.7° |
| C04 | C03 | H031 | 120.8° | 120.0° |
| C11 | C06 | N05 | 118.5° | 121.2° |
| C06 | C11 | H111 | 120.0° | 120.2° |
| C06 | N05 | C04 | 121.0° | 121.7° |
| C06 | N05 | H051 | 119.5° | 119.2° |
| C16 | C15 | C14 | 112.4° | 109.5° |
| C16 | C15 | H152 | 108.7° | 109.5° |
| C16 | C15 | H151 | 108.7° | 109.5° |
| C15 | C16 | H162 | 108.8° | 109.5° |
| C15 | C16 | H161 | 108.8° | 109.5° |
| C15 | C14 | C13 | 112.9° | 109.5° |
| C15 | C14 | H142 | 108.6° | 109.5° |
| C15 | C14 | H141 | 108.6° | 109.5° |
| C14 | C15 | H152 | 108.7° | 109.5° |
| C14 | C15 | H151 | 108.7° | 109.4° |
| C14 | C13 | C12 | 112.2° | 109.5° |
| C14 | C13 | H131 | 108.8° | 109.5° |
| C14 | C13 | H132 | 108.8° | 109.5° |
| C13 | C14 | H142 | 108.6° | 109.5° |
| C13 | C14 | H141 | 108.6° | 109.4° |
| N05 | C04 | C12 | 118.9° | 118.8° |
| C04 | N05 | H051 | 119.5° | 119.1° |
| C04 | C12 | C13 | 112.7° | 109.5° |
| C04 | C12 | H122 | 108.6° | 109.5° |
| C04 | C12 | H121 | 108.6° | 109.5° |
| C13 | C12 | H122 | 108.7° | 109.5° |
| C13 | C12 | H121 | 108.7° | 109.5° |
| C12 | C13 | H131 | 108.8° | 109.5° |
| C12 | C13 | H132 | 108.8° | 109.5° |
| H122 | C12 | H121 | 109.5° | 109.4° |
| H131 | C13 | H132 | 109.5° | 109.5° |
| H142 | C14 | H141 | 109.5° | 109.5° |
| H152 | C15 | H151 | 109.5° | 109.5° |
| H162 | C16 | H161 | 109.5° | 109.5° |
| H172 | C17 | H171 | 109.5° | 109.4° |
| H181 | C18 | H183 | 109.5° | 109.5° |
| H181 | C18 | H182 | 109.5° | 109.5° |
| H183 | C18 | H182 | 109.4° | 109.4° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| O02 | C01 | C07 | C08 | 0.0° | 0.3° |
| O02 | C01 | C07 | C03 | 179.9° | 179.7° |
| O02 | C01 | C07 | C06 | 180.0° | 179.8° |
| O02 | C01 | C03 | C04 | 179.9° | 179.8° |
| O02 | C01 | C03 | H031 | 0.1° | 0.3° |
| C09 | C08 | C07 | H081 | 180.0° | 179.9° |
| C08 | C09 | C10 | H091 | 180.0° | 180.0° |
| C09 | C08 | C07 | C01 | 180.0° | 180.0° |
| C09 | C08 | C07 | C06 | 0.0° | 0.1° |
| C08 | C09 | C10 | C11 | 0.0° | 0.0° |
| C08 | C09 | C10 | H101 | 180.0° | 180.0° |
| C07 | C08 | C09 | C10 | 0.1° | 0.1° |
| C08 | C07 | C01 | C06 | 180.0° | 179.9° |
| C08 | C07 | C01 | C03 | 180.0° | 179.9° |
| C08 | C07 | C06 | C11 | 0.0° | 0.1° |
| C08 | C07 | C06 | N05 | 179.9° | 180.0° |
| C07 | C08 | C09 | H091 | 179.9° | 180.0° |
| C09 | C10 | C11 | H101 | 180.0° | 180.0° |
| C09 | C10 | C11 | C06 | 0.0° | 0.0° |
| C10 | C09 | C08 | H081 | 179.9° | 180.0° |
| C09 | C10 | C11 | H111 | 180.0° | 179.9° |
| C18 | C17 | C16 | H172 | 120.3° | 120.0° |
| C18 | C17 | C16 | H171 | 120.4° | 120.1° |
| C18 | C17 | C16 | C15 | 111.4° | 180.0° |
| C18 | C17 | C16 | H162 | 9.0° | 60.0° |
| C18 | C17 | C16 | H161 | 128.2° | 60.0° |
| C18 | C17 | H172 | H171 | 118.9° | 120.0° |
| C17 | C18 | H181 | H183 | 120.0° | 120.0° |
| C17 | C18 | H181 | H182 | 120.0° | 120.0° |
| C17 | C18 | H183 | H182 | 120.0° | 120.0° |
| C07 | C01 | C03 | C04 | 0.2° | 0.0° |
| C01 | C07 | C06 | C11 | 179.9° | 180.0° |
| C01 | C07 | C06 | N05 | 0.1° | 0.1° |
| C07 | C01 | C03 | H031 | 179.9° | 180.0° |
| C01 | C07 | C08 | H081 | 0.0° | 0.1° |
| C03 | C01 | C07 | C06 | 0.1° | 0.0° |
| C01 | C03 | C04 | H031 | 180.0° | 179.9° |
| C01 | C03 | C04 | N05 | 0.1° | 0.1° |
| C01 | C03 | C04 | C12 | 180.0° | 180.0° |
| C17 | C16 | C15 | H162 | 120.4° | 120.0° |
| C17 | C16 | C15 | H161 | 120.4° | 120.1° |
| C17 | C16 | C15 | C14 | 73.5° | 180.0° |
| C17 | C16 | C15 | H152 | 46.9° | 60.0° |
| C17 | C16 | C15 | H151 | 166.0° | 60.0° |
| C17 | C16 | H162 | H161 | 118.8° | 120.0° |
| C16 | C17 | H172 | H171 | 118.9° | 120.0° |
| C16 | C17 | C18 | H181 | 180.0° | 180.0° |
| C16 | C17 | C18 | H183 | 60.0° | 60.0° |
| C16 | C17 | C18 | H182 | 60.0° | 60.0° |
| C07 | C06 | C11 | C10 | 0.0° | 0.0° |
| C07 | C06 | C11 | N05 | 179.9° | 179.9° |
| C07 | C06 | N05 | C04 | 0.1° | 0.1° |
| C06 | C07 | C08 | H081 | 180.0° | 180.0° |
| C07 | C06 | C11 | H111 | 180.0° | 179.9° |
| C07 | C06 | N05 | H051 | 179.9° | 180.0° |
| C10 | C11 | C06 | H111 | 180.0° | 179.9° |
| C10 | C11 | C06 | N05 | 179.9° | 180.0° |
| C11 | C10 | C09 | H091 | 179.9° | 180.0° |
| C03 | C04 | N05 | C06 | 0.0° | 0.1° |
| C03 | C04 | N05 | C12 | 179.8° | 179.9° |
| C03 | C04 | C12 | C13 | 48.3° | 95.0° |
| C03 | C04 | C12 | H122 | 72.1° | 145.0° |
| C03 | C04 | C12 | H121 | 168.8° | 25.1° |
| C03 | C04 | N05 | H051 | 180.0° | 180.0° |
| C11 | C06 | N05 | C04 | 180.0° | 179.9° |
| C06 | C11 | C10 | H101 | 180.0° | 180.0° |
| C11 | C06 | N05 | H051 | 0.0° | 0.0° |
| C06 | N05 | C04 | H051 | 180.0° | 179.9° |
| C06 | N05 | C04 | C12 | 179.8° | 180.0° |
| N05 | C06 | C11 | H111 | 0.1° | 0.0° |
| C16 | C15 | C14 | H152 | 120.4° | 120.0° |
| C16 | C15 | C14 | H151 | 120.4° | 120.0° |
| C16 | C15 | C14 | C13 | 92.1° | 180.0° |
| C16 | C15 | C14 | H142 | 28.4° | 60.0° |
| C16 | C15 | C14 | H141 | 147.4° | 60.0° |
| C16 | C15 | H152 | H151 | 118.6° | 120.0° |
| C15 | C16 | H162 | H161 | 118.8° | 120.0° |
| C15 | C16 | C17 | H172 | 128.3° | 60.0° |
| C15 | C16 | C17 | H171 | 9.0° | 60.0° |
| C15 | C14 | C13 | H142 | 120.5° | 120.0° |
| C15 | C14 | C13 | H141 | 120.5° | 120.0° |
| C15 | C14 | C13 | C12 | 131.9° | 180.0° |
| C15 | C14 | C13 | H131 | 11.5° | 60.0° |
| C15 | C14 | C13 | H132 | 107.7° | 60.0° |
| C15 | C14 | H142 | H141 | 118.4° | 120.1° |
| C14 | C15 | H152 | H151 | 118.7° | 120.0° |
| C14 | C15 | C16 | H162 | 166.1° | 60.0° |
| C14 | C15 | C16 | H161 | 46.9° | 60.0° |
| C14 | C13 | C12 | C04 | 67.0° | 180.0° |
| C14 | C13 | C12 | H131 | 120.4° | 120.0° |
| C14 | C13 | C12 | H132 | 120.4° | 120.0° |
| C14 | C13 | C12 | H122 | 172.6° | 60.0° |
| C14 | C13 | C12 | H121 | 53.5° | 60.0° |
| C14 | C13 | H131 | H132 | 118.7° | 120.0° |
| C13 | C14 | H142 | H141 | 118.5° | 120.0° |
| C13 | C14 | C15 | H152 | 147.5° | 60.0° |
| C13 | C14 | C15 | H151 | 28.4° | 60.0° |
| N05 | C04 | C12 | C13 | 131.8° | 84.9° |
| N05 | C04 | C03 | H031 | 179.9° | 180.0° |
| N05 | C04 | C12 | H122 | 107.7° | 35.1° |
| N05 | C04 | C12 | H121 | 11.3° | 155.0° |
| C04 | C12 | C13 | H122 | 120.5° | 120.0° |
| C04 | C12 | C13 | H121 | 120.5° | 120.0° |
| C12 | C04 | C03 | H031 | 0.1° | 0.1° |
| C04 | C12 | H122 | H121 | 118.5° | 120.0° |
| C04 | C12 | C13 | H131 | 172.6° | 60.0° |
| C04 | C12 | C13 | H132 | 53.4° | 60.0° |
| C12 | C04 | N05 | H051 | 0.1° | 0.1° |
| C13 | C12 | H122 | H121 | 118.6° | 120.0° |
| C12 | C13 | H131 | H132 | 118.8° | 120.0° |
| C12 | C13 | C14 | H142 | 107.6° | 60.0° |
| C12 | C13 | C14 | H141 | 11.4° | 60.0° |
| H081 | C08 | C09 | H091 | 0.1° | 0.1° |
| H091 | C09 | C10 | H101 | 0.0° | 0.0° |
| H101 | C10 | C11 | H111 | 0.0° | 0.1° |
| H122 | C12 | C13 | H131 | 52.2° | 179.9° |
| H122 | C12 | C13 | H132 | 67.0° | 60.0° |
| H121 | C12 | C13 | H131 | 66.9° | 60.0° |
| H121 | C12 | C13 | H132 | 173.9° | 180.0° |
| H131 | C13 | C14 | H142 | 132.0° | NaN° |
| H131 | C13 | C14 | H141 | 109.0° | 60.0° |
| H132 | C13 | C14 | H142 | 12.8° | 60.0° |
| H132 | C13 | C14 | H141 | 131.8° | 179.9° |
| H142 | C14 | C15 | H152 | 92.0° | 180.0° |
| H142 | C14 | C15 | H151 | 148.9° | 60.0° |
| H141 | C14 | C15 | H152 | 27.0° | 59.9° |
| H141 | C14 | C15 | H151 | 92.2° | 180.0° |
| H152 | C15 | C16 | H162 | 73.5° | 180.0° |
| H152 | C15 | C16 | H161 | 167.3° | 60.0° |
| H151 | C15 | C16 | H162 | 45.6° | 60.0° |
| H151 | C15 | C16 | H161 | 73.6° | 179.9° |
| H162 | C16 | C17 | H172 | 111.3° | 179.9° |
| H162 | C16 | C17 | H171 | 129.4° | 60.0° |
| H161 | C16 | C17 | H172 | 7.9° | 60.0° |
| H161 | C16 | C17 | H171 | 111.4° | 180.0° |
| H172 | C17 | C18 | H181 | 59.7° | 60.0° |
| H172 | C17 | C18 | H183 | 60.3° | 180.0° |
| H172 | C17 | C18 | H182 | 179.7° | 60.0° |
| H171 | C17 | C18 | H181 | 59.6° | 60.0° |
| H171 | C17 | C18 | H183 | 179.6° | 60.1° |
| H171 | C17 | C18 | H182 | 60.4° | 180.0° |
| H181 | C18 | H183 | H182 | 120.0° | 120.0° |
