A1ABG
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C17 | N18 | doub | 1.32Å | 1.38Å | Aromatic |
| C17 | C16 | sing | 1.38Å | 1.42Å | Aromatic |
| N18 | C19 | sing | 1.32Å | 1.37Å | Aromatic |
| C16 | C15 | doub | 1.39Å | 1.44Å | Aromatic |
| C08 | C09 | doub | 1.38Å | 1.43Å | Aromatic |
| C08 | C07 | sing | 1.38Å | 1.41Å | Aromatic |
| C09 | C10 | sing | 1.38Å | 1.41Å | Aromatic |
| C19 | C14 | doub | 1.38Å | 1.42Å | Aromatic |
| C15 | C14 | sing | 1.39Å | 1.43Å | Aromatic |
| C14 | C13 | sing | 1.51Å | 1.57Å | |
| C06 | C07 | sing | 1.51Å | 1.58Å | |
| C06 | N05 | sing | 1.46Å | 1.58Å | |
| C07 | C12 | doub | 1.38Å | 1.43Å | Aromatic |
| C10 | C11 | doub | 1.38Å | 1.43Å | Aromatic |
| C13 | N05 | sing | 1.46Å | 1.53Å | |
| N05 | C03 | sing | 1.35Å | 1.46Å | |
| C12 | C11 | sing | 1.38Å | 1.40Å | Aromatic |
| C03 | S04 | doub | 1.71Å | 1.66Å | |
| C03 | N02 | sing | 1.35Å | 1.42Å | |
| N02 | C01 | sing | 1.47Å | 1.51Å | |
| C10 | H101 | sing | 1.08Å | 1.08Å | |
| C13 | H132 | sing | 1.09Å | 1.10Å | |
| C13 | H131 | sing | 1.09Å | 1.10Å | |
| C15 | H151 | sing | 1.08Å | 1.08Å | |
| C17 | H171 | sing | 1.08Å | 1.08Å | |
| C01 | H012 | sing | 1.09Å | 1.10Å | |
| C01 | H013 | sing | 1.09Å | 1.10Å | |
| C01 | H011 | sing | 1.09Å | 1.10Å | |
| C06 | H062 | sing | 1.09Å | 1.10Å | |
| C06 | H061 | sing | 1.09Å | 1.10Å | |
| C08 | H081 | sing | 1.08Å | 1.08Å | |
| C09 | H091 | sing | 1.08Å | 1.08Å | |
| C11 | H111 | sing | 1.08Å | 1.08Å | |
| C12 | H121 | sing | 1.08Å | 1.08Å | |
| C16 | H161 | sing | 1.08Å | 1.08Å | |
| C19 | H191 | sing | 1.08Å | 1.08Å | |
| N02 | H021 | sing | 0.97Å | 1.00Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| N18 | C17 | C16 | 119.5° | 120.8° |
| C17 | N18 | C19 | 121.4° | 121.8° |
| N18 | C17 | H171 | 120.2° | 119.6° |
| C17 | C16 | C15 | 119.8° | 119.1° |
| C16 | C17 | H171 | 120.2° | 119.6° |
| C17 | C16 | H161 | 120.1° | 120.4° |
| N18 | C19 | C14 | 122.0° | 120.7° |
| N18 | C19 | H191 | 119.0° | 119.7° |
| C16 | C15 | C14 | 119.4° | 118.4° |
| C16 | C15 | H151 | 120.3° | 120.8° |
| C15 | C16 | H161 | 120.1° | 120.4° |
| C09 | C08 | C07 | 120.5° | 120.0° |
| C08 | C09 | C10 | 121.1° | 120.0° |
| C09 | C08 | H081 | 119.8° | 120.0° |
| C08 | C09 | H091 | 119.5° | 120.1° |
| C08 | C07 | C06 | 122.4° | 120.0° |
| C08 | C07 | C12 | 118.0° | 120.0° |
| C07 | C08 | H081 | 119.8° | 120.0° |
| C09 | C10 | C11 | 118.3° | 120.0° |
| C09 | C10 | H101 | 120.8° | 120.0° |
| C10 | C09 | H091 | 119.5° | 120.0° |
| C19 | C14 | C15 | 117.8° | 119.2° |
| C19 | C14 | C13 | 120.9° | 120.3° |
| C14 | C19 | H191 | 119.0° | 119.6° |
| C15 | C14 | C13 | 121.3° | 120.4° |
| C14 | C15 | H151 | 120.3° | 120.8° |
| C14 | C13 | N05 | 116.0° | 109.5° |
| C14 | C13 | H132 | 107.8° | 109.5° |
| C14 | C13 | H131 | 107.8° | 109.5° |
| C07 | C06 | N05 | 117.4° | 109.5° |
| C06 | C07 | C12 | 119.6° | 120.0° |
| C07 | C06 | H062 | 107.5° | 109.4° |
| C07 | C06 | H061 | 107.5° | 109.5° |
| C06 | N05 | C13 | 115.6° | 120.0° |
| C06 | N05 | C03 | 122.4° | 120.0° |
| N05 | C06 | H062 | 107.4° | 109.5° |
| N05 | C06 | H061 | 107.5° | 109.5° |
| C07 | C12 | C11 | 121.8° | 120.0° |
| C07 | C12 | H121 | 119.1° | 120.0° |
| C10 | C11 | C12 | 120.3° | 120.0° |
| C11 | C10 | H101 | 120.9° | 120.0° |
| C10 | C11 | H111 | 119.8° | 120.0° |
| C13 | N05 | C03 | 122.0° | 120.0° |
| N05 | C13 | H132 | 107.8° | 109.5° |
| N05 | C13 | H131 | 107.8° | 109.5° |
| N05 | C03 | S04 | 122.4° | 120.0° |
| N05 | C03 | N02 | 118.2° | 120.0° |
| C12 | C11 | H111 | 119.9° | 120.0° |
| C11 | C12 | H121 | 119.1° | 120.0° |
| S04 | C03 | N02 | 119.5° | 120.0° |
| C03 | N02 | C01 | 121.0° | 120.0° |
| C03 | N02 | H021 | 119.5° | 120.0° |
| N02 | C01 | H012 | 109.5° | 109.5° |
| N02 | C01 | H013 | 109.4° | 109.5° |
| N02 | C01 | H011 | 109.5° | 109.5° |
| C01 | N02 | H021 | 119.5° | 120.0° |
| H132 | C13 | H131 | 109.5° | 109.4° |
| H012 | C01 | H013 | 109.5° | 109.5° |
| H012 | C01 | H011 | 109.5° | 109.5° |
| H013 | C01 | H011 | 109.5° | 109.4° |
| H062 | C06 | H061 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| N18 | C17 | C16 | H171 | 180.0° | 179.2° |
| N18 | C17 | C16 | C15 | 0.1° | 0.5° |
| C17 | N18 | C19 | C14 | 0.2° | 0.6° |
| N18 | C17 | C16 | H161 | 179.9° | 179.5° |
| C17 | N18 | C19 | H191 | 179.8° | 179.5° |
| C16 | C17 | N18 | C19 | 0.3° | 0.9° |
| C17 | C16 | C15 | H161 | 180.0° | 180.0° |
| C17 | C16 | C15 | C14 | 0.1° | 0.0° |
| C17 | C16 | C15 | H151 | 179.9° | 179.7° |
| N18 | C19 | C14 | H191 | 180.0° | 179.9° |
| N18 | C19 | C14 | C15 | 0.0° | 0.1° |
| N18 | C19 | C14 | C13 | 179.9° | 179.9° |
| C19 | N18 | C17 | H171 | 179.8° | 179.9° |
| C16 | C15 | C14 | C19 | 0.2° | 0.2° |
| C16 | C15 | C14 | H151 | 180.0° | 179.8° |
| C16 | C15 | C14 | C13 | 180.0° | 179.8° |
| C15 | C16 | C17 | H171 | 179.9° | 179.7° |
| C09 | C08 | C07 | H081 | 180.0° | 179.4° |
| C08 | C09 | C10 | H091 | 180.0° | 180.0° |
| C09 | C08 | C07 | C06 | 179.5° | 179.7° |
| C09 | C08 | C07 | C12 | 0.7° | 0.8° |
| C08 | C09 | C10 | C11 | 0.2° | 0.0° |
| C08 | C09 | C10 | H101 | 179.8° | 179.7° |
| C07 | C08 | C09 | C10 | 0.7° | 0.6° |
| C08 | C07 | C06 | C12 | 179.9° | 179.4° |
| C08 | C07 | C06 | N05 | 173.8° | 90.6° |
| C08 | C07 | C12 | C11 | 0.2° | 0.6° |
| C08 | C07 | C06 | H062 | 52.7° | 29.4° |
| C08 | C07 | C06 | H061 | 65.1° | 149.4° |
| C07 | C08 | C09 | H091 | 179.3° | 179.4° |
| C08 | C07 | C12 | H121 | 179.8° | 180.0° |
| C09 | C10 | C11 | H101 | 180.0° | 179.7° |
| C09 | C10 | C11 | C12 | 0.3° | 0.3° |
| C10 | C09 | C08 | H081 | 179.3° | 180.0° |
| C09 | C10 | C11 | H111 | 179.7° | 179.7° |
| C19 | C14 | C15 | C13 | 179.8° | 180.0° |
| C19 | C14 | C13 | N05 | 6.0° | 90.0° |
| C19 | C14 | C13 | H132 | 115.0° | 30.0° |
| C19 | C14 | C13 | H131 | 126.9° | 150.0° |
| C19 | C14 | C15 | H151 | 179.9° | 180.0° |
| C15 | C14 | C13 | N05 | 173.9° | 90.0° |
| C15 | C14 | C13 | H132 | 65.2° | 150.0° |
| C15 | C14 | C13 | H131 | 52.9° | 30.0° |
| C14 | C15 | C16 | H161 | 179.9° | 180.0° |
| C15 | C14 | C19 | H191 | 180.0° | 180.0° |
| C14 | C13 | N05 | C06 | 100.3° | 90.0° |
| C14 | C13 | N05 | H132 | 120.9° | 120.1° |
| C14 | C13 | N05 | H131 | 120.9° | 120.0° |
| C14 | C13 | N05 | C03 | 77.5° | 90.0° |
| C14 | C13 | H132 | H131 | 117.0° | 120.0° |
| C13 | C14 | C15 | H151 | 0.0° | 0.0° |
| C13 | C14 | C19 | H191 | 0.1° | 0.0° |
| C07 | C06 | N05 | H062 | 121.1° | 120.0° |
| C07 | C06 | N05 | H061 | 121.1° | 120.0° |
| C07 | C06 | N05 | C13 | 65.1° | 90.0° |
| C07 | C06 | N05 | C03 | 117.2° | 90.0° |
| C06 | C07 | C12 | C11 | 180.0° | 180.0° |
| C07 | C06 | H062 | H061 | 116.4° | 120.0° |
| C06 | C07 | C08 | H081 | 0.5° | 0.3° |
| C06 | C07 | C12 | H121 | 0.0° | 0.5° |
| N05 | C06 | C07 | C12 | 6.1° | 90.0° |
| C06 | N05 | C13 | C03 | 177.8° | 180.0° |
| C06 | N05 | C03 | S04 | 0.8° | 0.0° |
| C06 | N05 | C03 | N02 | 179.8° | 179.9° |
| C06 | N05 | C13 | H132 | 20.6° | 30.0° |
| C06 | N05 | C13 | H131 | 138.8° | 149.9° |
| N05 | C06 | H062 | H061 | 116.4° | 120.0° |
| C07 | C12 | C11 | C10 | 0.3° | 0.0° |
| C07 | C12 | C11 | H121 | 180.0° | 179.5° |
| C12 | C07 | C06 | H062 | 127.2° | 150.0° |
| C12 | C07 | C06 | H061 | 115.1° | 30.0° |
| C12 | C07 | C08 | H081 | 179.3° | 179.8° |
| C07 | C12 | C11 | H111 | 179.7° | 180.0° |
| C10 | C11 | C12 | H111 | 180.0° | 180.0° |
| C11 | C10 | C09 | H091 | 179.8° | 180.0° |
| C10 | C11 | C12 | H121 | 179.7° | 179.5° |
| C13 | N05 | C03 | S04 | 178.5° | 180.0° |
| C13 | N05 | C03 | N02 | 2.5° | 0.0° |
| N05 | C13 | H132 | H131 | 117.1° | 120.0° |
| C13 | N05 | C06 | H062 | 56.1° | 30.0° |
| C13 | N05 | C06 | H061 | 173.8° | 150.0° |
| N05 | C03 | S04 | N02 | 179.0° | 180.0° |
| N05 | C03 | N02 | C01 | 179.9° | 180.0° |
| C03 | N05 | C13 | H132 | 161.6° | 150.0° |
| C03 | N05 | C13 | H131 | 43.5° | 30.0° |
| C03 | N05 | C06 | H062 | 121.7° | 150.0° |
| C03 | N05 | C06 | H061 | 3.9° | 30.0° |
| N05 | C03 | N02 | H021 | 0.1° | 0.1° |
| C12 | C11 | C10 | H101 | 179.7° | 180.0° |
| S04 | C03 | N02 | C01 | 0.8° | 0.1° |
| S04 | C03 | N02 | H021 | 179.2° | 180.0° |
| C03 | N02 | C01 | H021 | 180.0° | 179.9° |
| C03 | N02 | C01 | H012 | 180.0° | 60.0° |
| C03 | N02 | C01 | H013 | 60.0° | 60.1° |
| C03 | N02 | C01 | H011 | 60.0° | 180.0° |
| N02 | C01 | H012 | H013 | 120.0° | 120.0° |
| N02 | C01 | H012 | H011 | 120.0° | 120.0° |
| N02 | C01 | H013 | H011 | 120.0° | 120.0° |
| H101 | C10 | C09 | H091 | 0.2° | 0.3° |
| H101 | C10 | C11 | H111 | 0.3° | 0.0° |
| H151 | C15 | C16 | H161 | 0.1° | 0.2° |
| H171 | C17 | C16 | H161 | 0.1° | 0.3° |
| H012 | C01 | H013 | H011 | 120.0° | 120.0° |
| H012 | C01 | N02 | H021 | 0.0° | 119.9° |
| H013 | C01 | N02 | H021 | 120.0° | 120.0° |
| H011 | C01 | N02 | H021 | 120.0° | 0.1° |
| H081 | C08 | C09 | H091 | 0.7° | 0.1° |
| H111 | C11 | C12 | H121 | 0.3° | 0.5° |
