W5S
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C01 | C02 | sing | 1.51Å | 1.51Å | |
| C17 | C16 | doub | 1.35Å | 1.39Å | Aromatic |
| C17 | O18 | sing | 1.34Å | 1.36Å | Aromatic |
| C16 | C15 | sing | 1.41Å | 1.39Å | Aromatic |
| O18 | C14 | sing | 1.34Å | 1.32Å | Aromatic |
| C15 | C14 | doub | 1.34Å | 1.39Å | Aromatic |
| C14 | C13 | sing | 1.51Å | 1.52Å | |
| C13 | N12 | sing | 1.46Å | 1.44Å | |
| C02 | N12 | sing | 1.37Å | 1.31Å | Aromatic |
| C02 | C03 | doub | 1.34Å | 1.38Å | Aromatic |
| N12 | C11 | sing | 1.37Å | 1.32Å | Aromatic |
| C03 | C04 | sing | 1.51Å | 1.51Å | |
| C03 | C05 | sing | 1.46Å | 1.42Å | Aromatic |
| C11 | N10 | doub | 1.33Å | 1.32Å | Aromatic |
| C11 | C05 | sing | 1.41Å | 1.36Å | Aromatic |
| N10 | C09 | sing | 1.31Å | 1.29Å | Aromatic |
| C05 | C06 | doub | 1.40Å | 1.42Å | Aromatic |
| C09 | N08 | doub | 1.32Å | 1.32Å | Aromatic |
| C06 | N08 | sing | 1.33Å | 1.32Å | Aromatic |
| C06 | N07 | sing | 1.38Å | 1.43Å | |
| C13 | H131 | sing | 1.09Å | 1.10Å | |
| C13 | H132 | 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 | H011 | sing | 1.09Å | 1.10Å | |
| C01 | H013 | sing | 1.09Å | 1.10Å | |
| C04 | H041 | sing | 1.09Å | 1.10Å | |
| C04 | H042 | sing | 1.09Å | 1.10Å | |
| C04 | H043 | sing | 1.09Å | 1.10Å | |
| C09 | H091 | sing | 1.08Å | 1.08Å | |
| C16 | H161 | sing | 1.08Å | 1.08Å | |
| N07 | H072 | sing | 0.97Å | 1.00Å | |
| N07 | H071 | sing | 0.97Å | 1.00Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C01 | C02 | N12 | 124.1° | 125.1° |
| C01 | C02 | C03 | 126.8° | 125.1° |
| C02 | C01 | H012 | 109.5° | 109.4° |
| C02 | C01 | H011 | 109.5° | 109.5° |
| C02 | C01 | H013 | 109.5° | 109.5° |
| C16 | C17 | O18 | 106.7° | 108.4° |
| C17 | C16 | C15 | 108.0° | 106.8° |
| C16 | C17 | H171 | 126.7° | 125.8° |
| C17 | C16 | H161 | 126.0° | 126.5° |
| C17 | O18 | C14 | 110.1° | 109.5° |
| O18 | C17 | H171 | 126.7° | 125.8° |
| C16 | C15 | C14 | 105.5° | 106.9° |
| C16 | C15 | H151 | 127.3° | 126.6° |
| C15 | C16 | H161 | 126.0° | 126.6° |
| O18 | C14 | C15 | 109.8° | 108.4° |
| O18 | C14 | C13 | 119.1° | 125.7° |
| C15 | C14 | C13 | 131.1° | 125.8° |
| C14 | C15 | H151 | 127.2° | 126.6° |
| C14 | C13 | N12 | 108.8° | 109.5° |
| C14 | C13 | H131 | 109.7° | 109.4° |
| C14 | C13 | H132 | 109.7° | 109.5° |
| C13 | N12 | C02 | 128.7° | 125.0° |
| C13 | N12 | C11 | 121.8° | 125.0° |
| N12 | C13 | H131 | 109.6° | 109.5° |
| N12 | C13 | H132 | 109.6° | 109.5° |
| N12 | C02 | C03 | 109.0° | 109.8° |
| C02 | N12 | C11 | 109.6° | 110.0° |
| C02 | C03 | C04 | 125.0° | 126.6° |
| C02 | C03 | C05 | 105.8° | 106.8° |
| N12 | C11 | N10 | 127.1° | 134.3° |
| N12 | C11 | C05 | 110.5° | 107.2° |
| C04 | C03 | C05 | 129.1° | 126.6° |
| C03 | C04 | H041 | 109.5° | 109.5° |
| C03 | C04 | H042 | 109.5° | 109.5° |
| C03 | C04 | H043 | 109.5° | 109.5° |
| C03 | C05 | C11 | 105.1° | 106.2° |
| C03 | C05 | C06 | 139.5° | 135.1° |
| N10 | C11 | C05 | 122.4° | 118.5° |
| C11 | N10 | C09 | 119.6° | 120.7° |
| C11 | C05 | C06 | 115.4° | 118.7° |
| N10 | C09 | N08 | 122.7° | 122.7° |
| N10 | C09 | H091 | 118.7° | 118.7° |
| C05 | C06 | N08 | 119.6° | 118.3° |
| C05 | C06 | N07 | 119.3° | 120.9° |
| C09 | N08 | C06 | 120.3° | 121.0° |
| N08 | C09 | H091 | 118.7° | 118.6° |
| N08 | C06 | N07 | 121.1° | 120.8° |
| C06 | N07 | H072 | 109.5° | 120.0° |
| C06 | N07 | H071 | 109.5° | 120.0° |
| H131 | C13 | H132 | 109.4° | 109.5° |
| H012 | C01 | H011 | 109.5° | 109.5° |
| H012 | C01 | H013 | 109.5° | 109.5° |
| H011 | C01 | H013 | 109.4° | 109.5° |
| H041 | C04 | H042 | 109.5° | 109.4° |
| H041 | C04 | H043 | 109.4° | 109.5° |
| H042 | C04 | H043 | 109.5° | 109.5° |
| H072 | N07 | H071 | 109.5° | 120.0° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C01 | C02 | N12 | C13 | 0.4° | 0.3° |
| C01 | C02 | N12 | C03 | 178.1° | 180.0° |
| C01 | C02 | N12 | C11 | 178.4° | 180.0° |
| C01 | C02 | C03 | C04 | 3.0° | 0.0° |
| C01 | C02 | C03 | C05 | 179.5° | 180.0° |
| C02 | C01 | H012 | H011 | 120.0° | 120.0° |
| C02 | C01 | H012 | H013 | 120.0° | 120.0° |
| C02 | C01 | H011 | H013 | 120.0° | 120.0° |
| C16 | C17 | O18 | H171 | 180.0° | 179.7° |
| C17 | C16 | C15 | H161 | 180.0° | 179.6° |
| C16 | C17 | O18 | C14 | 1.0° | 0.4° |
| C17 | C16 | C15 | C14 | 0.4° | 0.1° |
| C17 | C16 | C15 | H151 | 179.6° | 179.8° |
| O18 | C17 | C16 | C15 | 0.4° | 0.3° |
| C17 | O18 | C14 | C15 | 1.3° | 0.4° |
| C17 | O18 | C14 | C13 | 179.6° | 179.6° |
| O18 | C17 | C16 | H161 | 179.6° | 179.9° |
| C16 | C15 | C14 | O18 | 1.0° | 0.2° |
| C16 | C15 | C14 | H151 | 180.0° | 179.8° |
| C16 | C15 | C14 | C13 | 179.1° | 179.8° |
| C15 | C16 | C17 | H171 | 179.6° | 180.0° |
| O18 | C14 | C15 | C13 | 178.1° | 180.0° |
| O18 | C14 | C13 | N12 | 46.5° | 90.0° |
| O18 | C14 | C13 | H131 | 166.4° | 150.0° |
| O18 | C14 | C13 | H132 | 73.5° | 30.0° |
| O18 | C14 | C15 | H151 | 179.0° | 180.0° |
| C14 | O18 | C17 | H171 | 179.0° | 179.8° |
| C15 | C14 | C13 | N12 | 135.6° | 89.9° |
| C15 | C14 | C13 | H131 | 15.7° | 30.0° |
| C15 | C14 | C13 | H132 | 104.5° | 150.0° |
| C14 | C15 | C16 | H161 | 179.6° | 179.7° |
| C14 | C13 | N12 | H131 | 119.9° | 119.9° |
| C14 | C13 | N12 | H132 | 119.9° | 120.1° |
| C14 | C13 | N12 | C02 | 92.8° | 89.7° |
| C14 | C13 | N12 | C11 | 85.9° | 90.0° |
| C14 | C13 | H131 | H132 | 120.3° | 120.0° |
| C13 | C14 | C15 | H151 | 0.9° | 0.1° |
| C13 | N12 | C02 | C11 | 178.8° | 179.8° |
| C13 | N12 | C02 | C03 | 178.4° | 179.8° |
| C13 | N12 | C11 | N10 | 2.2° | 0.1° |
| C13 | N12 | C11 | C05 | 179.9° | 179.7° |
| N12 | C13 | H131 | H132 | 120.3° | 120.0° |
| N12 | C02 | C03 | C04 | 179.0° | 180.0° |
| N12 | C02 | C03 | C05 | 1.5° | 0.0° |
| C02 | N12 | C11 | N10 | 178.9° | 179.7° |
| C02 | N12 | C11 | C05 | 1.0° | 0.0° |
| C02 | N12 | C13 | H131 | 147.3° | 30.2° |
| C02 | N12 | C13 | H132 | 27.1° | 150.3° |
| N12 | C02 | C01 | H012 | 88.9° | 90.0° |
| N12 | C02 | C01 | H011 | 151.1° | 150.0° |
| N12 | C02 | C01 | H013 | 31.1° | 30.0° |
| C03 | C02 | N12 | C11 | 0.4° | 0.0° |
| C02 | C03 | C04 | C05 | 176.9° | 179.9° |
| C02 | C03 | C05 | C11 | 2.1° | 0.0° |
| C02 | C03 | C05 | C06 | 179.2° | 180.0° |
| C03 | C02 | C01 | H012 | 88.8° | 90.0° |
| C03 | C02 | C01 | H011 | 31.2° | 30.0° |
| C03 | C02 | C01 | H013 | 151.2° | 150.0° |
| C02 | C03 | C04 | H041 | 91.4° | 90.0° |
| C02 | C03 | C04 | H042 | 148.5° | 150.0° |
| C02 | C03 | C04 | H043 | 28.5° | 30.0° |
| N12 | C11 | C05 | C03 | 1.9° | 0.0° |
| N12 | C11 | N10 | C05 | 177.6° | 179.6° |
| N12 | C11 | N10 | C09 | 176.5° | 179.9° |
| N12 | C11 | C05 | C06 | 179.0° | 180.0° |
| C11 | N12 | C13 | H131 | 34.0° | 150.0° |
| C11 | N12 | C13 | H132 | 154.2° | 30.0° |
| C04 | C03 | C05 | C11 | 179.4° | 180.0° |
| C04 | C03 | C05 | C06 | 1.8° | 0.1° |
| C03 | C04 | H041 | H042 | 120.0° | 120.0° |
| C03 | C04 | H041 | H043 | 120.0° | 120.1° |
| C03 | C04 | H042 | H043 | 120.0° | 120.0° |
| C03 | C05 | C11 | N10 | 179.9° | 179.8° |
| C03 | C05 | C11 | C06 | 179.1° | 180.0° |
| C03 | C05 | C06 | N08 | 179.7° | 180.0° |
| C03 | C05 | C06 | N07 | 0.9° | 0.1° |
| C05 | C03 | C04 | H041 | 91.7° | 89.9° |
| C05 | C03 | C04 | H042 | 28.3° | 30.0° |
| C05 | C03 | C04 | H043 | 148.3° | 150.0° |
| N10 | C11 | C05 | C06 | 1.0° | 0.3° |
| C11 | N10 | C09 | N08 | 3.4° | 0.5° |
| C11 | N10 | C09 | H091 | 176.7° | 179.8° |
| C05 | C11 | N10 | C09 | 1.1° | 0.5° |
| C11 | C05 | C06 | N08 | 1.0° | 0.1° |
| C11 | C05 | C06 | N07 | 179.6° | 180.0° |
| N10 | C09 | N08 | H091 | 180.0° | 179.8° |
| N10 | C09 | N08 | C06 | 3.3° | 0.2° |
| C05 | C06 | N08 | C09 | 1.0° | 0.0° |
| C05 | C06 | N08 | N07 | 179.4° | 179.9° |
| C05 | C06 | N07 | H072 | 179.4° | 0.0° |
| C05 | C06 | N07 | H071 | 59.4° | 180.0° |
| C09 | N08 | C06 | N07 | 178.4° | 180.0° |
| C06 | N08 | C09 | H091 | 176.7° | 180.0° |
| N08 | C06 | N07 | H072 | 0.0° | 179.9° |
| N08 | C06 | N07 | H071 | 120.0° | 0.0° |
| C06 | N07 | H072 | H071 | 120.0° | 180.0° |
| H151 | C15 | C16 | H161 | 0.4° | 0.2° |
| H171 | C17 | C16 | H161 | 0.4° | 0.4° |
| H012 | C01 | H011 | H013 | 120.0° | 120.0° |
| H041 | C04 | H042 | H043 | 120.0° | 120.0° |
