A1H5C
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C05 | C06 | doub | 1.39Å | 1.34Å | Aromatic |
| C05 | C04 | sing | 1.39Å | 1.34Å | Aromatic |
| C06 | C07 | sing | 1.38Å | 1.37Å | Aromatic |
| C04 | C03 | doub | 1.38Å | 1.37Å | Aromatic |
| C03 | N02 | sing | 1.32Å | 1.33Å | Aromatic |
| C07 | N02 | doub | 1.32Å | 1.33Å | Aromatic |
| C07 | C08 | sing | 1.51Å | 1.52Å | |
| N02 | C09 | sing | 1.46Å | 1.43Å | |
| C09 | C10 | sing | 1.51Å | 1.50Å | |
| N19 | C18 | sing | 1.39Å | 1.43Å | |
| C10 | C18 | doub | 1.40Å | 1.32Å | Aromatic |
| C10 | C11 | sing | 1.38Å | 1.34Å | Aromatic |
| C18 | N17 | sing | 1.33Å | 1.29Å | Aromatic |
| C11 | N12 | doub | 1.33Å | 1.31Å | Aromatic |
| N17 | C13 | doub | 1.32Å | 1.32Å | Aromatic |
| N12 | C13 | sing | 1.32Å | 1.33Å | Aromatic |
| C13 | C14 | sing | 1.51Å | 1.51Å | |
| C14 | C15 | sing | 1.53Å | 1.50Å | |
| C16 | C15 | sing | 1.53Å | 1.51Å | |
| C15 | H152 | sing | 1.09Å | 1.10Å | |
| C15 | H151 | sing | 1.09Å | 1.10Å | |
| C03 | H031 | sing | 1.08Å | 1.08Å | |
| C04 | H041 | sing | 1.08Å | 1.08Å | |
| C05 | H051 | sing | 1.08Å | 1.08Å | |
| C06 | H061 | sing | 1.08Å | 1.08Å | |
| C08 | H083 | sing | 1.09Å | 1.10Å | |
| C08 | H082 | sing | 1.09Å | 1.10Å | |
| C08 | H081 | sing | 1.09Å | 1.10Å | |
| C09 | H092 | sing | 1.09Å | 1.10Å | |
| C09 | H091 | sing | 1.09Å | 1.10Å | |
| C11 | H111 | sing | 1.08Å | 1.08Å | |
| C14 | H142 | sing | 1.09Å | 1.10Å | |
| C14 | H141 | sing | 1.09Å | 1.10Å | |
| C16 | H163 | sing | 1.09Å | 1.10Å | |
| C16 | H162 | sing | 1.09Å | 1.10Å | |
| C16 | H161 | sing | 1.09Å | 1.10Å | |
| N19 | H192 | sing | 0.97Å | 1.00Å | |
| N19 | H191 | sing | 0.97Å | 1.00Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C06 | C05 | C04 | 119.5° | 118.4° |
| C05 | C06 | C07 | 120.3° | 119.1° |
| C06 | C05 | H051 | 120.2° | 120.8° |
| C05 | C06 | H061 | 119.9° | 120.4° |
| C05 | C04 | C03 | 120.0° | 119.2° |
| C05 | C04 | H041 | 120.0° | 120.4° |
| C04 | C05 | H051 | 120.2° | 120.8° |
| C06 | C07 | N02 | 119.6° | 120.8° |
| C06 | C07 | C08 | 118.7° | 119.6° |
| C07 | C06 | H061 | 119.9° | 120.5° |
| C04 | C03 | N02 | 119.9° | 120.7° |
| C04 | C03 | H031 | 120.1° | 119.6° |
| C03 | C04 | H041 | 120.0° | 120.4° |
| C03 | N02 | C07 | 120.6° | 121.7° |
| C03 | N02 | C09 | 117.7° | 119.1° |
| N02 | C03 | H031 | 120.0° | 119.6° |
| N02 | C07 | C08 | 121.6° | 119.6° |
| C07 | N02 | C09 | 121.6° | 119.1° |
| C07 | C08 | H083 | 109.5° | 109.5° |
| C07 | C08 | H082 | 109.5° | 109.4° |
| C07 | C08 | H081 | 109.4° | 109.5° |
| N02 | C09 | C10 | 110.7° | 109.5° |
| N02 | C09 | H092 | 109.1° | 109.5° |
| N02 | C09 | H091 | 109.1° | 109.5° |
| C09 | C10 | C18 | 116.4° | 120.8° |
| C09 | C10 | C11 | 124.1° | 120.9° |
| C10 | C09 | H092 | 109.2° | 109.4° |
| C10 | C09 | H091 | 109.1° | 109.5° |
| N19 | C18 | C10 | 119.8° | 120.5° |
| N19 | C18 | N17 | 119.2° | 120.6° |
| C18 | N19 | H192 | 109.5° | 120.0° |
| C18 | N19 | H191 | 109.5° | 120.0° |
| C18 | C10 | C11 | 119.4° | 118.3° |
| C10 | C18 | N17 | 121.0° | 118.9° |
| C10 | C11 | N12 | 119.1° | 119.3° |
| C10 | C11 | H111 | 120.4° | 120.4° |
| C18 | N17 | C13 | 120.6° | 120.7° |
| C11 | N12 | C13 | 120.6° | 121.0° |
| N12 | C11 | H111 | 120.5° | 120.4° |
| N17 | C13 | N12 | 119.3° | 121.9° |
| N17 | C13 | C14 | 119.1° | 119.0° |
| N12 | C13 | C14 | 121.6° | 119.1° |
| C13 | C14 | C15 | 109.1° | 109.5° |
| C13 | C14 | H142 | 109.6° | 109.5° |
| C13 | C14 | H141 | 109.6° | 109.4° |
| C14 | C15 | C16 | 106.0° | 109.5° |
| C14 | C15 | H152 | 110.3° | 109.5° |
| C14 | C15 | H151 | 110.3° | 109.4° |
| C15 | C14 | H142 | 109.6° | 109.5° |
| C15 | C14 | H141 | 109.5° | 109.4° |
| C16 | C15 | H152 | 110.3° | 109.5° |
| C16 | C15 | H151 | 110.3° | 109.5° |
| C15 | C16 | H163 | 109.5° | 109.5° |
| C15 | C16 | H162 | 109.5° | 109.5° |
| C15 | C16 | H161 | 109.4° | 109.5° |
| H152 | C15 | H151 | 109.5° | 109.4° |
| H083 | C08 | H082 | 109.5° | 109.4° |
| H083 | C08 | H081 | 109.5° | 109.5° |
| H082 | C08 | H081 | 109.5° | 109.5° |
| H092 | C09 | H091 | 109.5° | 109.5° |
| H142 | C14 | H141 | 109.4° | 109.5° |
| H163 | C16 | H162 | 109.5° | 109.4° |
| H163 | C16 | H161 | 109.5° | 109.5° |
| H162 | C16 | H161 | 109.5° | 109.4° |
| H192 | N19 | H191 | 109.5° | 120.0° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C06 | C05 | C04 | H051 | 180.0° | 179.9° |
| C05 | C06 | C07 | H061 | 180.0° | 180.0° |
| C06 | C05 | C04 | C03 | 0.8° | 0.1° |
| C05 | C06 | C07 | N02 | 0.2° | 0.0° |
| C05 | C06 | C07 | C08 | 179.7° | 179.9° |
| C06 | C05 | C04 | H041 | 179.2° | 180.0° |
| C04 | C05 | C06 | C07 | 0.0° | 0.1° |
| C05 | C04 | C03 | H041 | 180.0° | 179.9° |
| C05 | C04 | C03 | N02 | 1.3° | 0.1° |
| C05 | C04 | C03 | H031 | 178.7° | 179.7° |
| C04 | C05 | C06 | H061 | 180.0° | 180.0° |
| C06 | C07 | N02 | C03 | 0.3° | 0.1° |
| C06 | C07 | N02 | C08 | 179.9° | 180.0° |
| C06 | C07 | N02 | C09 | 179.1° | 179.7° |
| C07 | C06 | C05 | H051 | 180.0° | 180.0° |
| C06 | C07 | C08 | H083 | 90.0° | 96.0° |
| C06 | C07 | C08 | H082 | 150.0° | 144.0° |
| C06 | C07 | C08 | H081 | 30.0° | 24.1° |
| C04 | C03 | N02 | H031 | 180.0° | 179.9° |
| C04 | C03 | N02 | C07 | 1.1° | 0.1° |
| C04 | C03 | N02 | C09 | 179.9° | 179.8° |
| C03 | C04 | C05 | H051 | 179.3° | 180.0° |
| C03 | N02 | C07 | C09 | 178.8° | 179.7° |
| C03 | N02 | C07 | C08 | 179.7° | 179.9° |
| C03 | N02 | C09 | C10 | 101.0° | 95.5° |
| N02 | C03 | C04 | H041 | 178.7° | 180.0° |
| C03 | N02 | C09 | H092 | 19.2° | 144.5° |
| C03 | N02 | C09 | H091 | 138.8° | 24.5° |
| C07 | N02 | C09 | C10 | 80.2° | 84.2° |
| C07 | N02 | C03 | H031 | 178.9° | 179.8° |
| N02 | C07 | C06 | H061 | 179.8° | 180.0° |
| N02 | C07 | C08 | H083 | 90.0° | 83.9° |
| N02 | C07 | C08 | H082 | 30.1° | 36.0° |
| N02 | C07 | C08 | H081 | 150.0° | 156.0° |
| C07 | N02 | C09 | H092 | 159.6° | 35.8° |
| C07 | N02 | C09 | H091 | 40.0° | 155.8° |
| C08 | C07 | N02 | C09 | 0.9° | 0.2° |
| C08 | C07 | C06 | H061 | 0.2° | 0.0° |
| C07 | C08 | H083 | H082 | 120.0° | 119.9° |
| C07 | C08 | H083 | H081 | 120.0° | 120.0° |
| C07 | C08 | H082 | H081 | 120.0° | 120.0° |
| N02 | C09 | C10 | H092 | 120.2° | 120.0° |
| N02 | C09 | C10 | H091 | 120.2° | 120.0° |
| N02 | C09 | C10 | C18 | 177.4° | 85.0° |
| N02 | C09 | C10 | C11 | 2.8° | 94.7° |
| C09 | N02 | C03 | H031 | 0.1° | 0.1° |
| N02 | C09 | H092 | H091 | 119.4° | 120.0° |
| C09 | C10 | C18 | N19 | 0.4° | 0.2° |
| C09 | C10 | C18 | C11 | 179.8° | 179.7° |
| C09 | C10 | C18 | N17 | 179.8° | 179.7° |
| C09 | C10 | C11 | N12 | 179.8° | 179.7° |
| C10 | C09 | H092 | H091 | 119.4° | 119.9° |
| C09 | C10 | C11 | H111 | 0.1° | 0.3° |
| N19 | C18 | C10 | N17 | 179.4° | 179.9° |
| N19 | C18 | C10 | C11 | 179.4° | 179.9° |
| N19 | C18 | N17 | C13 | 179.6° | 180.0° |
| C18 | N19 | H192 | H191 | 120.0° | 179.9° |
| C18 | C10 | C11 | N12 | 0.4° | 0.1° |
| C10 | C18 | N17 | C13 | 0.2° | 0.1° |
| C18 | C10 | C09 | H092 | 57.2° | 155.0° |
| C18 | C10 | C09 | H091 | 62.4° | 35.0° |
| C18 | C10 | C11 | H111 | 179.6° | 180.0° |
| C10 | C18 | N19 | H192 | 179.5° | 0.1° |
| C10 | C18 | N19 | H191 | 60.5° | 180.0° |
| C11 | C10 | C18 | N17 | 0.1° | 0.1° |
| C10 | C11 | N12 | H111 | 180.0° | 179.9° |
| C10 | C11 | N12 | C13 | 0.5° | 0.1° |
| C11 | C10 | C09 | H092 | 123.0° | 25.3° |
| C11 | C10 | C09 | H091 | 117.4° | 145.3° |
| C18 | N17 | C13 | N12 | 0.1° | 0.1° |
| C18 | N17 | C13 | C14 | 180.0° | 180.0° |
| N17 | C18 | N19 | H192 | 0.0° | 179.9° |
| N17 | C18 | N19 | H191 | 120.0° | 0.1° |
| C11 | N12 | C13 | N17 | 0.2° | 0.1° |
| C11 | N12 | C13 | C14 | 179.7° | 180.0° |
| N17 | C13 | N12 | C14 | 179.9° | 179.9° |
| N17 | C13 | C14 | C15 | 176.4° | 90.0° |
| N17 | C13 | C14 | H142 | 63.6° | 30.1° |
| N17 | C13 | C14 | H141 | 56.5° | 150.1° |
| N12 | C13 | C14 | C15 | 3.5° | 89.9° |
| C13 | N12 | C11 | H111 | 179.5° | 180.0° |
| N12 | C13 | C14 | H142 | 116.5° | 150.0° |
| N12 | C13 | C14 | H141 | 123.4° | 30.0° |
| C13 | C14 | C15 | H142 | 120.0° | 120.1° |
| C13 | C14 | C15 | H141 | 120.0° | 119.9° |
| C13 | C14 | C15 | C16 | 71.0° | 180.0° |
| C13 | C14 | C15 | H152 | 48.4° | 59.9° |
| C13 | C14 | C15 | H151 | 169.5° | 60.0° |
| C13 | C14 | H142 | H141 | 120.2° | 120.0° |
| C14 | C15 | C16 | H152 | 119.4° | 120.1° |
| C14 | C15 | C16 | H151 | 119.4° | 120.0° |
| C14 | C15 | H152 | H151 | 121.6° | 119.9° |
| C15 | C14 | H142 | H141 | 120.1° | 120.0° |
| C14 | C15 | C16 | H163 | 180.0° | 180.0° |
| C14 | C15 | C16 | H162 | 60.0° | 59.9° |
| C14 | C15 | C16 | H161 | 60.0° | 60.0° |
| C16 | C15 | H152 | H151 | 121.6° | 120.0° |
| C16 | C15 | C14 | H142 | 169.0° | 60.0° |
| C16 | C15 | C14 | H141 | 49.0° | 60.0° |
| C15 | C16 | H163 | H162 | 120.0° | 120.0° |
| C15 | C16 | H163 | H161 | 120.0° | 120.1° |
| C15 | C16 | H162 | H161 | 120.0° | 120.0° |
| H152 | C15 | C14 | H142 | 71.5° | 180.0° |
| H152 | C15 | C14 | H141 | 168.4° | 60.0° |
| H152 | C15 | C16 | H163 | 60.6° | 60.0° |
| H152 | C15 | C16 | H162 | 179.4° | NaN° |
| H152 | C15 | C16 | H161 | 59.4° | 60.1° |
| H151 | C15 | C14 | H142 | 49.6° | 60.0° |
| H151 | C15 | C14 | H141 | 70.5° | 180.0° |
| H151 | C15 | C16 | H163 | 60.6° | 60.0° |
| H151 | C15 | C16 | H162 | 59.4° | 60.0° |
| H151 | C15 | C16 | H161 | 179.4° | 180.0° |
| H031 | C03 | C04 | H041 | 1.3° | 0.1° |
| H041 | C04 | C05 | H051 | 0.8° | 0.1° |
| H051 | C05 | C06 | H061 | 0.0° | 0.1° |
| H083 | C08 | H082 | H081 | 120.0° | 120.0° |
| H163 | C16 | H162 | H161 | 120.0° | 119.9° |
