A1JAA
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C02 | N01 | sing | 1.47Å | 1.46Å | |
| C03 | C02 | sing | 1.51Å | 1.55Å | |
| N04 | C03 | doub | 1.29Å | 1.36Å | Aromatic |
| C05 | N04 | sing | 1.31Å | 1.47Å | Aromatic |
| C06 | C05 | doub | 1.36Å | 1.41Å | Aromatic |
| S07 | C06 | sing | 1.76Å | 1.75Å | Aromatic |
| C08 | C06 | sing | 1.47Å | 1.53Å | |
| O09 | C08 | doub | 1.22Å | 1.24Å | |
| N10 | C08 | sing | 1.35Å | 1.46Å | |
| C11 | N10 | sing | 1.41Å | 1.50Å | |
| C12 | C11 | doub | 1.36Å | 1.41Å | Aromatic |
| N13 | C12 | sing | 1.36Å | 1.40Å | Aromatic |
| C14 | N13 | sing | 1.38Å | 1.39Å | Aromatic |
| C15 | C14 | doub | 1.38Å | 1.42Å | Aromatic |
| C16 | C14 | sing | 1.47Å | 1.52Å | |
| N17 | C16 | sing | 1.35Å | 1.43Å | |
| O18 | C16 | doub | 1.22Å | 1.24Å | |
| C03 | S07 | sing | 1.71Å | 1.80Å | Aromatic |
| C11 | C15 | sing | 1.40Å | 1.46Å | Aromatic |
| C15 | H151 | sing | 1.08Å | 1.08Å | |
| C02 | H022 | sing | 1.09Å | 1.10Å | |
| C02 | H021 | sing | 1.09Å | 1.10Å | |
| C05 | H051 | sing | 1.08Å | 1.08Å | |
| C12 | H121 | sing | 1.08Å | 1.08Å | |
| N01 | H1 | sing | 1.01Å | 1.00Å | |
| N01 | H012 | sing | 1.01Å | 1.00Å | |
| N10 | H101 | sing | 0.97Å | 1.00Å | |
| N13 | H131 | sing | 0.97Å | 1.00Å | |
| N17 | H171 | sing | 0.97Å | 1.00Å | |
| N17 | H172 | sing | 0.97Å | 1.00Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| N01 | C02 | C03 | 114.8° | 109.5° |
| N01 | C02 | H022 | 108.1° | 109.5° |
| N01 | C02 | H021 | 108.1° | 109.5° |
| C02 | N01 | H1 | 109.5° | 111.0° |
| C02 | N01 | H012 | 109.5° | 111.0° |
| C02 | C03 | N04 | 131.6° | 124.8° |
| C02 | C03 | S07 | 119.9° | 124.8° |
| C03 | C02 | H022 | 108.1° | 109.4° |
| C03 | C02 | H021 | 108.1° | 109.5° |
| C03 | N04 | C05 | 114.1° | 117.4° |
| N04 | C03 | S07 | 108.4° | 110.4° |
| N04 | C05 | C06 | 114.8° | 114.2° |
| N04 | C05 | H051 | 122.6° | 122.9° |
| C05 | C06 | S07 | 107.6° | 107.7° |
| C05 | C06 | C08 | 130.9° | 126.2° |
| C06 | C05 | H051 | 122.6° | 122.9° |
| S07 | C06 | C08 | 121.5° | 126.1° |
| C06 | S07 | C03 | 95.0° | 90.3° |
| C06 | C08 | O09 | 116.8° | 120.0° |
| C06 | C08 | N10 | 125.9° | 120.0° |
| O09 | C08 | N10 | 117.2° | 120.0° |
| C08 | N10 | C11 | 125.2° | 120.0° |
| C08 | N10 | H101 | 117.4° | 120.0° |
| N10 | C11 | C12 | 127.2° | 126.1° |
| N10 | C11 | C15 | 128.3° | 126.1° |
| C11 | N10 | H101 | 117.4° | 120.0° |
| C11 | C12 | N13 | 108.9° | 108.8° |
| C12 | C11 | C15 | 104.5° | 107.8° |
| C11 | C12 | H121 | 125.5° | 125.6° |
| C12 | N13 | C14 | 111.5° | 108.7° |
| N13 | C12 | H121 | 125.6° | 125.6° |
| C12 | N13 | H131 | 124.3° | 125.6° |
| N13 | C14 | C15 | 105.1° | 107.7° |
| N13 | C14 | C16 | 124.4° | 126.1° |
| C14 | N13 | H131 | 124.3° | 125.7° |
| C15 | C14 | C16 | 130.6° | 126.2° |
| C14 | C15 | C11 | 110.1° | 107.1° |
| C14 | C15 | H151 | 125.0° | 126.4° |
| C14 | C16 | N17 | 125.5° | 120.0° |
| C14 | C16 | O18 | 118.2° | 120.0° |
| N17 | C16 | O18 | 116.3° | 120.0° |
| C16 | N17 | H171 | 120.0° | 120.0° |
| C16 | N17 | H172 | 120.0° | 120.0° |
| C11 | C15 | H151 | 125.0° | 126.5° |
| H022 | C02 | H021 | 109.5° | 109.5° |
| H1 | N01 | H012 | 109.4° | 111.1° |
| H171 | N17 | H172 | 120.0° | 120.0° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| N01 | C02 | C03 | H022 | 120.8° | 120.0° |
| N01 | C02 | C03 | H021 | 120.8° | 120.1° |
| N01 | C02 | C03 | N04 | 151.6° | 90.3° |
| N01 | C02 | C03 | S07 | 28.4° | 90.0° |
| N01 | C02 | H022 | H021 | 117.6° | 120.1° |
| C02 | N01 | H1 | H012 | 120.0° | 124.0° |
| C02 | C03 | N04 | S07 | 180.0° | 179.8° |
| C02 | C03 | N04 | C05 | 179.9° | 180.0° |
| C02 | C03 | S07 | C06 | 179.8° | 180.0° |
| C03 | C02 | H022 | H021 | 117.6° | 120.0° |
| C03 | C02 | N01 | H1 | 180.0° | 56.0° |
| C03 | C02 | N01 | H012 | 60.0° | 180.0° |
| C03 | N04 | C05 | C06 | 0.1° | 0.1° |
| N04 | C03 | S07 | C06 | 0.2° | 0.2° |
| N04 | C03 | C02 | H022 | 30.8° | 149.7° |
| N04 | C03 | C02 | H021 | 87.7° | 29.7° |
| C03 | N04 | C05 | H051 | 179.8° | 180.0° |
| N04 | C05 | C06 | H051 | 180.0° | 179.9° |
| N04 | C05 | C06 | S07 | 0.3° | 0.1° |
| N04 | C05 | C06 | C08 | 179.6° | 180.0° |
| C05 | N04 | C03 | S07 | 0.1° | 0.2° |
| C05 | C06 | S07 | C08 | 179.4° | 179.9° |
| C05 | C06 | C08 | O09 | 177.1° | 0.0° |
| C05 | C06 | C08 | N10 | 2.7° | 180.0° |
| C05 | C06 | S07 | C03 | 0.3° | 0.2° |
| S07 | C06 | C08 | O09 | 2.1° | 179.9° |
| S07 | C06 | C08 | N10 | 178.1° | 0.1° |
| S07 | C06 | C05 | H051 | 179.7° | 179.8° |
| C06 | C08 | O09 | N10 | 179.8° | 180.0° |
| C06 | C08 | N10 | C11 | 179.1° | 180.0° |
| C08 | C06 | S07 | C03 | 179.7° | 179.9° |
| C08 | C06 | C05 | H051 | 0.4° | 0.1° |
| C06 | C08 | N10 | H101 | 0.8° | 0.0° |
| O09 | C08 | N10 | C11 | 0.7° | 0.1° |
| O09 | C08 | N10 | H101 | 179.3° | 179.9° |
| C08 | N10 | C11 | H101 | 180.0° | 180.0° |
| C08 | N10 | C11 | C12 | 0.0° | 0.1° |
| C08 | N10 | C11 | C15 | 178.7° | 180.0° |
| N10 | C11 | C12 | C15 | 178.9° | 179.9° |
| N10 | C11 | C12 | N13 | 179.5° | 180.0° |
| N10 | C11 | C15 | C14 | 179.4° | 180.0° |
| N10 | C11 | C15 | H151 | 0.6° | 0.3° |
| N10 | C11 | C12 | H121 | 0.6° | 0.0° |
| C11 | C12 | N13 | H121 | 180.0° | 180.0° |
| C11 | C12 | N13 | C14 | 0.4° | 0.0° |
| C12 | C11 | C15 | C14 | 0.5° | 0.0° |
| C12 | C11 | C15 | H151 | 179.5° | 179.7° |
| C12 | C11 | N10 | H101 | 180.0° | 179.9° |
| C11 | C12 | N13 | H131 | 179.6° | 180.0° |
| C12 | N13 | C14 | H131 | 180.0° | 180.0° |
| C12 | N13 | C14 | C15 | 0.1° | 0.0° |
| C12 | N13 | C14 | C16 | 179.8° | 179.8° |
| N13 | C12 | C11 | C15 | 0.5° | 0.0° |
| N13 | C14 | C15 | C16 | 179.9° | 179.9° |
| N13 | C14 | C16 | N17 | 163.7° | 0.2° |
| N13 | C14 | C16 | O18 | 16.4° | 179.7° |
| N13 | C14 | C15 | C11 | 0.2° | 0.1° |
| N13 | C14 | C15 | H151 | 179.8° | 179.8° |
| C14 | N13 | C12 | H121 | 179.6° | 180.0° |
| C15 | C14 | C16 | N17 | 16.5° | 180.0° |
| C15 | C14 | C16 | O18 | 163.4° | 0.1° |
| C14 | C15 | C11 | H151 | 180.0° | 179.7° |
| C15 | C14 | N13 | H131 | 179.9° | 179.9° |
| C14 | C16 | N17 | O18 | 179.9° | 179.9° |
| C16 | C14 | C15 | C11 | 179.9° | 179.8° |
| C16 | C14 | C15 | H151 | 0.1° | 0.1° |
| C16 | C14 | N13 | H131 | 0.2° | 0.2° |
| C14 | C16 | N17 | H171 | 179.9° | 0.1° |
| C14 | C16 | N17 | H172 | 0.1° | 180.0° |
| C16 | N17 | H171 | H172 | 180.0° | 179.9° |
| O18 | C16 | N17 | H171 | 0.0° | 180.0° |
| O18 | C16 | N17 | H172 | 180.0° | 0.1° |
| S07 | C03 | C02 | H022 | 149.2° | 30.0° |
| S07 | C03 | C02 | H021 | 92.3° | 150.0° |
| C15 | C11 | C12 | H121 | 179.5° | 180.0° |
| C15 | C11 | N10 | H101 | 1.3° | 0.0° |
| H022 | C02 | N01 | H1 | 59.3° | 64.0° |
| H022 | C02 | N01 | H012 | 60.8° | 60.1° |
| H021 | C02 | N01 | H1 | 59.2° | 176.0° |
| H021 | C02 | N01 | H012 | 179.2° | 60.0° |
| H121 | C12 | N13 | H131 | 0.4° | 0.0° |
