W5A
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C14 | C13 | sing | 1.51Å | 1.50Å | |
| C13 | S12 | sing | 1.71Å | 1.62Å | Aromatic |
| C13 | N15 | doub | 1.29Å | 1.32Å | Aromatic |
| S12 | C11 | sing | 1.76Å | 1.68Å | Aromatic |
| N15 | C10 | sing | 1.32Å | 1.39Å | Aromatic |
| C10 | C11 | doub | 1.34Å | 1.36Å | Aromatic |
| C10 | C09 | sing | 1.51Å | 1.50Å | |
| C09 | N08 | sing | 1.46Å | 1.43Å | |
| C16 | N08 | sing | 1.34Å | 1.35Å | Aromatic |
| C16 | N17 | doub | 1.31Å | 1.28Å | Aromatic |
| N08 | C07 | sing | 1.38Å | 1.30Å | Aromatic |
| N17 | C02 | sing | 1.34Å | 1.27Å | Aromatic |
| C07 | N06 | doub | 1.32Å | 1.33Å | Aromatic |
| C07 | C03 | sing | 1.41Å | 1.35Å | Aromatic |
| N06 | C05 | sing | 1.33Å | 1.31Å | Aromatic |
| C02 | C03 | doub | 1.41Å | 1.40Å | Aromatic |
| C02 | N01 | sing | 1.37Å | 1.43Å | |
| C03 | N04 | sing | 1.34Å | 1.34Å | Aromatic |
| C05 | N04 | doub | 1.32Å | 1.29Å | Aromatic |
| C05 | H051 | sing | 1.08Å | 1.08Å | |
| 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 | |
| C14 | H143 | sing | 1.09Å | 1.10Å | |
| C16 | H161 | sing | 1.08Å | 1.08Å | |
| N01 | H012 | sing | 0.97Å | 1.00Å | |
| N01 | H011 | sing | 0.97Å | 1.00Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C14 | C13 | S12 | 123.5° | 124.9° |
| C14 | C13 | N15 | 123.0° | 124.9° |
| C13 | C14 | H142 | 109.5° | 109.5° |
| C13 | C14 | H141 | 109.5° | 109.5° |
| C13 | C14 | H143 | 109.5° | 109.5° |
| S12 | C13 | N15 | 113.5° | 110.2° |
| C13 | S12 | C11 | 92.5° | 90.3° |
| C13 | N15 | C10 | 112.3° | 117.1° |
| S12 | C11 | C10 | 109.9° | 107.9° |
| S12 | C11 | H111 | 125.0° | 126.0° |
| N15 | C10 | C11 | 111.7° | 114.6° |
| N15 | C10 | C09 | 121.6° | 122.7° |
| C11 | C10 | C09 | 126.7° | 122.7° |
| C10 | C11 | H111 | 125.1° | 126.1° |
| C10 | C09 | N08 | 114.9° | 109.5° |
| C10 | C09 | H092 | 108.1° | 109.5° |
| C10 | C09 | H091 | 108.1° | 109.5° |
| C09 | N08 | C16 | 117.1° | 120.1° |
| C09 | N08 | C07 | 123.4° | 120.1° |
| N08 | C09 | H092 | 108.1° | 109.5° |
| N08 | C09 | H091 | 108.1° | 109.5° |
| N08 | C16 | N17 | 121.2° | 122.4° |
| C16 | N08 | C07 | 119.4° | 119.7° |
| N08 | C16 | H161 | 119.4° | 118.8° |
| C16 | N17 | C02 | 122.6° | 122.0° |
| N17 | C16 | H161 | 119.4° | 118.8° |
| N08 | C07 | N06 | 131.7° | 135.1° |
| N08 | C07 | C03 | 119.8° | 118.4° |
| N17 | C02 | C03 | 118.7° | 119.2° |
| N17 | C02 | N01 | 122.3° | 120.4° |
| N06 | C07 | C03 | 108.5° | 106.5° |
| C07 | N06 | C05 | 104.4° | 108.7° |
| C07 | C03 | C02 | 118.2° | 118.3° |
| C07 | C03 | N04 | 107.7° | 106.4° |
| N06 | C05 | N04 | 114.1° | 110.2° |
| N06 | C05 | H051 | 123.0° | 124.9° |
| C03 | C02 | N01 | 119.0° | 120.4° |
| C02 | C03 | N04 | 134.1° | 135.3° |
| C02 | N01 | H012 | 109.5° | 120.0° |
| C02 | N01 | H011 | 109.4° | 120.0° |
| C03 | N04 | C05 | 104.9° | 108.2° |
| N04 | C05 | H051 | 123.0° | 124.9° |
| H092 | C09 | H091 | 109.5° | 109.5° |
| H142 | C14 | H141 | 109.5° | 109.5° |
| H142 | C14 | H143 | 109.5° | 109.5° |
| H141 | C14 | H143 | 109.5° | 109.4° |
| H012 | N01 | H011 | 109.5° | 120.0° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C14 | C13 | S12 | N15 | 177.9° | 179.6° |
| C14 | C13 | S12 | C11 | 176.2° | 180.0° |
| C14 | C13 | N15 | C10 | 177.8° | 179.9° |
| C13 | C14 | H142 | H141 | 120.0° | 120.0° |
| C13 | C14 | H142 | H143 | 120.0° | 120.0° |
| C13 | C14 | H141 | H143 | 120.0° | 120.0° |
| S12 | C13 | N15 | C10 | 0.1° | 0.3° |
| C13 | S12 | C11 | C10 | 2.8° | 0.3° |
| C13 | S12 | C11 | H111 | 177.2° | 179.7° |
| S12 | C13 | C14 | H142 | 0.0° | 0.0° |
| S12 | C13 | C14 | H141 | 120.0° | 120.0° |
| S12 | C13 | C14 | H143 | 120.0° | 120.1° |
| N15 | C13 | S12 | C11 | 1.7° | 0.3° |
| C13 | N15 | C10 | C11 | 2.0° | 0.0° |
| C13 | N15 | C10 | C09 | 179.2° | 179.7° |
| N15 | C13 | C14 | H142 | 177.7° | 179.6° |
| N15 | C13 | C14 | H141 | 57.7° | 60.4° |
| N15 | C13 | C14 | H143 | 62.3° | 59.5° |
| S12 | C11 | C10 | N15 | 3.2° | 0.2° |
| S12 | C11 | C10 | H111 | 180.0° | 180.0° |
| S12 | C11 | C10 | C09 | 179.9° | 180.0° |
| N15 | C10 | C11 | C09 | 176.9° | 179.8° |
| N15 | C10 | C09 | N08 | 78.4° | 85.3° |
| N15 | C10 | C09 | H092 | 42.3° | 34.7° |
| N15 | C10 | C09 | H091 | 160.8° | 154.7° |
| N15 | C10 | C11 | H111 | 176.9° | 179.7° |
| C11 | C10 | C09 | N08 | 104.9° | 95.0° |
| C11 | C10 | C09 | H092 | 134.3° | 145.0° |
| C11 | C10 | C09 | H091 | 15.9° | 25.0° |
| C10 | C09 | N08 | H092 | 120.8° | 120.0° |
| C10 | C09 | N08 | H091 | 120.8° | 120.0° |
| C10 | C09 | N08 | C16 | 86.9° | 90.0° |
| C10 | C09 | N08 | C07 | 96.0° | 90.0° |
| C10 | C09 | H092 | H091 | 117.6° | 120.0° |
| C09 | C10 | C11 | H111 | 0.1° | 0.0° |
| C09 | N08 | C16 | C07 | 177.3° | 179.9° |
| C09 | N08 | C16 | N17 | 175.4° | 179.8° |
| C09 | N08 | C07 | N06 | 5.6° | 0.0° |
| C09 | N08 | C07 | C03 | 178.2° | 180.0° |
| N08 | C09 | H092 | H091 | 117.5° | 120.0° |
| C09 | N08 | C16 | H161 | 4.7° | 0.1° |
| N08 | C16 | N17 | H161 | 180.0° | 179.7° |
| N08 | C16 | N17 | C02 | 3.8° | 0.6° |
| C16 | N08 | C07 | N06 | 177.3° | 180.0° |
| C16 | N08 | C07 | C03 | 1.1° | 0.1° |
| C16 | N08 | C09 | H092 | 33.9° | 30.0° |
| C16 | N08 | C09 | H091 | 152.3° | 150.0° |
| N17 | C16 | N08 | C07 | 1.9° | 0.3° |
| C16 | N17 | C02 | C03 | 2.4° | 0.6° |
| C16 | N17 | C02 | N01 | 176.6° | 179.7° |
| N08 | C07 | N06 | C03 | 176.5° | 180.0° |
| N08 | C07 | N06 | C05 | 179.7° | 180.0° |
| N08 | C07 | C03 | C02 | 2.4° | 0.1° |
| N08 | C07 | C03 | N04 | 176.3° | 180.0° |
| C07 | N08 | C09 | H092 | 143.2° | 150.0° |
| C07 | N08 | C09 | H091 | 24.8° | 29.9° |
| C07 | N08 | C16 | H161 | 178.1° | 180.0° |
| N17 | C02 | C03 | C07 | 0.7° | 0.3° |
| N17 | C02 | C03 | N01 | 179.0° | 179.7° |
| N17 | C02 | C03 | N04 | 177.6° | 179.8° |
| C02 | N17 | C16 | H161 | 176.2° | 179.7° |
| N17 | C02 | N01 | H012 | 0.0° | 179.7° |
| N17 | C02 | N01 | H011 | 120.0° | 0.2° |
| N06 | C07 | C03 | C02 | 179.4° | 179.9° |
| N06 | C07 | C03 | N04 | 0.7° | 0.0° |
| C07 | N06 | C05 | N04 | 6.3° | 0.0° |
| C07 | N06 | C05 | H051 | 173.7° | 180.0° |
| C03 | C07 | N06 | C05 | 3.2° | 0.0° |
| C07 | C03 | C02 | N04 | 178.3° | 179.9° |
| C07 | C03 | C02 | N01 | 179.7° | 180.0° |
| C07 | C03 | N04 | C05 | 4.3° | 0.0° |
| N06 | C05 | N04 | C03 | 6.7° | 0.0° |
| N06 | C05 | N04 | H051 | 180.0° | 179.9° |
| C02 | C03 | N04 | C05 | 177.3° | 179.9° |
| C03 | C02 | N01 | H012 | 178.9° | 0.0° |
| C03 | C02 | N01 | H011 | 61.1° | 179.9° |
| N01 | C02 | C03 | N04 | 1.3° | 0.1° |
| C02 | N01 | H012 | H011 | 120.0° | 179.9° |
| C03 | N04 | C05 | H051 | 173.2° | 180.0° |
| H142 | C14 | H141 | H143 | 120.0° | 120.1° |
