A1IBJ
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| O02 | C01 | sing | 1.43Å | 1.41Å | |
| C03 | O02 | sing | 1.36Å | 1.41Å | |
| N04 | C03 | doub | 1.32Å | 1.35Å | Aromatic |
| C05 | N04 | sing | 1.32Å | 1.33Å | Aromatic |
| C06 | C05 | doub | 1.39Å | 1.40Å | Aromatic |
| C08 | N07 | sing | 1.38Å | 1.45Å | |
| N09 | C08 | doub | 1.33Å | 1.34Å | Aromatic |
| C10 | N09 | sing | 1.33Å | 1.34Å | Aromatic |
| N11 | C10 | sing | 1.38Å | 1.44Å | |
| N12 | C10 | doub | 1.32Å | 1.34Å | Aromatic |
| C13 | N12 | sing | 1.33Å | 1.37Å | Aromatic |
| N14 | C13 | sing | 1.36Å | 1.36Å | Aromatic |
| N15 | N14 | sing | 1.40Å | 1.37Å | Aromatic |
| C16 | N15 | doub | 1.30Å | 1.32Å | Aromatic |
| C17 | C16 | sing | 1.41Å | 1.42Å | Aromatic |
| N07 | C06 | sing | 1.40Å | 1.44Å | |
| C18 | C06 | sing | 1.39Å | 1.39Å | Aromatic |
| C19 | C18 | doub | 1.38Å | 1.39Å | Aromatic |
| CL1 | C19 | sing | 1.74Å | 1.81Å | |
| C03 | C19 | sing | 1.39Å | 1.40Å | Aromatic |
| C08 | C17 | sing | 1.41Å | 1.42Å | Aromatic |
| C13 | C17 | doub | 1.41Å | 1.38Å | Aromatic |
| C01 | H013 | sing | 1.09Å | 1.10Å | |
| C01 | H011 | sing | 1.09Å | 1.10Å | |
| C01 | H012 | sing | 1.09Å | 1.10Å | |
| C05 | H051 | sing | 1.08Å | 1.08Å | |
| N07 | H071 | sing | 0.97Å | 1.00Å | |
| N11 | H112 | sing | 0.97Å | 1.00Å | |
| N11 | H111 | sing | 0.97Å | 1.00Å | |
| N14 | H141 | sing | 0.97Å | 1.00Å | |
| C16 | H161 | sing | 1.08Å | 1.08Å | |
| C18 | H181 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C01 | O02 | C03 | 118.0° | 117.0° |
| O02 | C01 | H013 | 109.5° | 109.5° |
| O02 | C01 | H011 | 109.5° | 109.5° |
| O02 | C01 | H012 | 109.5° | 109.5° |
| O02 | C03 | N04 | 120.7° | 119.6° |
| O02 | C03 | C19 | 118.5° | 119.6° |
| C03 | N04 | C05 | 123.4° | 121.7° |
| N04 | C03 | C19 | 120.8° | 120.8° |
| N04 | C05 | C06 | 117.5° | 120.7° |
| N04 | C05 | H051 | 121.2° | 119.6° |
| C05 | C06 | N07 | 124.0° | 120.4° |
| C05 | C06 | C18 | 121.3° | 119.2° |
| C06 | C05 | H051 | 121.3° | 119.6° |
| N07 | C08 | N09 | 123.5° | 120.7° |
| C08 | N07 | C06 | 122.5° | 120.0° |
| N07 | C08 | C17 | 116.8° | 120.8° |
| C08 | N07 | H071 | 118.7° | 120.0° |
| C08 | N09 | C10 | 119.9° | 121.1° |
| N09 | C08 | C17 | 119.6° | 118.5° |
| N09 | C10 | N11 | 117.3° | 118.8° |
| N09 | C10 | N12 | 122.8° | 122.4° |
| N11 | C10 | N12 | 119.9° | 118.8° |
| C10 | N11 | H112 | 109.5° | 120.0° |
| C10 | N11 | H111 | 109.5° | 120.0° |
| C10 | N12 | C13 | 119.3° | 120.6° |
| N12 | C13 | N14 | 133.9° | 134.5° |
| N12 | C13 | C17 | 119.6° | 118.9° |
| C13 | N14 | N15 | 108.6° | 108.2° |
| N14 | C13 | C17 | 106.5° | 106.5° |
| C13 | N14 | H141 | 125.7° | 125.9° |
| N14 | N15 | C16 | 110.6° | 109.7° |
| N15 | N14 | H141 | 125.7° | 125.9° |
| N15 | C16 | C17 | 105.9° | 108.5° |
| N15 | C16 | H161 | 127.1° | 125.7° |
| C16 | C17 | C08 | 133.0° | 134.6° |
| C16 | C17 | C13 | 108.4° | 107.1° |
| C17 | C16 | H161 | 127.0° | 125.8° |
| N07 | C06 | C18 | 114.7° | 120.4° |
| C06 | N07 | H071 | 118.7° | 120.0° |
| C06 | C18 | C19 | 119.4° | 118.4° |
| C06 | C18 | H181 | 120.3° | 120.8° |
| C18 | C19 | CL1 | 118.6° | 120.4° |
| C18 | C19 | C03 | 117.6° | 119.2° |
| C19 | C18 | H181 | 120.3° | 120.8° |
| CL1 | C19 | C03 | 123.8° | 120.4° |
| C08 | C17 | C13 | 118.6° | 118.4° |
| H013 | C01 | H011 | 109.5° | 109.5° |
| H013 | C01 | H012 | 109.4° | 109.4° |
| H011 | C01 | H012 | 109.5° | 109.5° |
| H112 | N11 | H111 | 109.4° | 120.0° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C01 | O02 | C03 | N04 | 48.3° | 0.2° |
| C01 | O02 | C03 | C19 | 133.6° | 179.9° |
| O02 | C01 | H013 | H011 | 120.0° | 120.0° |
| O02 | C01 | H013 | H012 | 120.0° | 120.0° |
| O02 | C01 | H011 | H012 | 120.0° | 120.1° |
| O02 | C03 | N04 | C19 | 178.0° | 179.7° |
| O02 | C03 | N04 | C05 | 178.7° | 180.0° |
| O02 | C03 | C19 | C18 | 178.1° | 179.7° |
| O02 | C03 | C19 | CL1 | 0.6° | 0.0° |
| C03 | O02 | C01 | H013 | 180.0° | 60.0° |
| C03 | O02 | C01 | H011 | 60.0° | 180.0° |
| C03 | O02 | C01 | H012 | 60.0° | 60.0° |
| C03 | N04 | C05 | C06 | 0.4° | 0.0° |
| N04 | C03 | C19 | C18 | 0.0° | 0.6° |
| N04 | C03 | C19 | CL1 | 178.6° | 179.7° |
| C03 | N04 | C05 | H051 | 179.6° | 180.0° |
| N04 | C05 | C06 | H051 | 180.0° | 179.9° |
| N04 | C05 | C06 | N07 | 178.9° | 180.0° |
| N04 | C05 | C06 | C18 | 0.3° | 0.0° |
| C05 | N04 | C03 | C19 | 0.6° | 0.3° |
| C05 | C06 | N07 | C08 | 32.8° | 147.7° |
| C05 | C06 | N07 | C18 | 178.6° | 180.0° |
| C05 | C06 | C18 | C19 | 0.9° | 0.3° |
| C05 | C06 | N07 | H071 | 147.1° | 32.3° |
| C05 | C06 | C18 | H181 | 179.1° | 180.0° |
| N07 | C08 | N09 | C17 | 178.7° | 180.0° |
| N07 | C08 | N09 | C10 | 178.2° | 179.9° |
| N07 | C08 | C17 | C16 | 0.8° | 0.0° |
| C08 | N07 | C06 | H071 | 180.0° | 180.0° |
| C08 | N07 | C06 | C18 | 148.5° | 32.3° |
| N07 | C08 | C17 | C13 | 179.4° | 180.0° |
| C08 | N09 | C10 | N11 | 178.4° | 179.7° |
| C08 | N09 | C10 | N12 | 1.4° | 0.1° |
| N09 | C08 | C17 | C16 | 179.6° | 180.0° |
| N09 | C08 | N07 | C06 | 2.2° | 5.5° |
| N09 | C08 | C17 | C13 | 0.6° | 0.0° |
| N09 | C08 | N07 | H071 | 177.9° | 174.4° |
| N09 | C10 | N11 | N12 | 179.7° | 179.8° |
| N09 | C10 | N12 | C13 | 1.0° | 0.1° |
| C10 | N09 | C08 | C17 | 0.5° | 0.1° |
| N09 | C10 | N11 | H112 | 0.0° | 0.0° |
| N09 | C10 | N11 | H111 | 120.0° | 179.9° |
| N11 | C10 | N12 | C13 | 178.8° | 179.7° |
| C10 | N11 | H112 | H111 | 120.0° | 180.0° |
| C10 | N12 | C13 | N14 | 179.9° | 179.9° |
| C10 | N12 | C13 | C17 | 0.2° | 0.0° |
| N12 | C10 | N11 | H112 | 179.7° | 179.8° |
| N12 | C10 | N11 | H111 | 60.3° | 0.3° |
| N12 | C13 | N14 | C17 | 179.7° | 179.9° |
| N12 | C13 | N14 | N15 | 179.1° | 180.0° |
| N12 | C13 | C17 | C16 | 179.1° | 180.0° |
| N12 | C13 | C17 | C08 | 1.0° | 0.0° |
| N12 | C13 | N14 | H141 | 0.9° | 0.1° |
| C13 | N14 | N15 | H141 | 180.0° | 179.9° |
| C13 | N14 | N15 | C16 | 0.3° | 0.0° |
| N14 | C13 | C17 | C16 | 0.6° | 0.0° |
| N14 | C13 | C17 | C08 | 179.3° | 180.0° |
| N14 | N15 | C16 | C17 | 0.1° | 0.0° |
| N15 | N14 | C13 | C17 | 0.6° | 0.0° |
| N14 | N15 | C16 | H161 | 179.9° | 180.0° |
| N15 | C16 | C17 | H161 | 180.0° | 180.0° |
| N15 | C16 | C17 | C08 | 179.4° | 180.0° |
| N15 | C16 | C17 | C13 | 0.4° | 0.0° |
| C16 | N15 | N14 | H141 | 179.7° | 180.0° |
| C16 | C17 | C08 | C13 | 179.9° | 180.0° |
| N07 | C06 | C18 | C19 | 179.6° | 179.7° |
| C06 | N07 | C08 | C17 | 179.1° | 174.5° |
| N07 | C06 | C05 | H051 | 1.1° | 0.0° |
| N07 | C06 | C18 | H181 | 0.4° | 0.0° |
| C06 | C18 | C19 | H181 | 180.0° | 179.7° |
| C06 | C18 | C19 | CL1 | 179.4° | 179.7° |
| C06 | C18 | C19 | C03 | 0.7° | 0.6° |
| C18 | C06 | C05 | H051 | 179.7° | 179.9° |
| C18 | C06 | N07 | H071 | 31.5° | 147.8° |
| C18 | C19 | CL1 | C03 | 178.7° | 179.7° |
| CL1 | C19 | C18 | H181 | 0.5° | 0.0° |
| C03 | C19 | C18 | H181 | 179.3° | 179.7° |
| C17 | C08 | N07 | H071 | 0.9° | 5.6° |
| C08 | C17 | C16 | H161 | 0.6° | 0.0° |
| C17 | C13 | N14 | H141 | 179.4° | 180.0° |
| C13 | C17 | C16 | H161 | 179.6° | 180.0° |
| H013 | C01 | H011 | H012 | 120.0° | 120.0° |
