S6U
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C07 | N06 | sing | 1.47Å | 1.41Å | |
| C07 | C08 | sing | 1.54Å | 1.48Å | |
| C05 | C04 | sing | 1.53Å | 1.53Å | |
| C05 | N06 | sing | 1.46Å | 1.45Å | |
| C04 | O03 | sing | 1.45Å | 1.40Å | |
| N06 | C10 | sing | 1.34Å | 1.46Å | |
| C08 | O09 | sing | 1.46Å | 1.42Å | |
| O01 | C02 | doub | 1.21Å | 1.18Å | |
| O09 | C10 | sing | 1.34Å | 1.42Å | |
| C10 | O11 | doub | 1.21Å | 1.18Å | |
| O03 | C02 | sing | 1.35Å | 1.38Å | |
| C02 | C12 | sing | 1.48Å | 1.50Å | |
| C12 | C20 | doub | 1.40Å | 1.40Å | Aromatic |
| C12 | N13 | sing | 1.33Å | 1.33Å | Aromatic |
| C19 | C20 | sing | 1.46Å | 1.41Å | Aromatic |
| C19 | C18 | doub | 1.35Å | 1.38Å | Aromatic |
| C20 | C16 | sing | 1.42Å | 1.36Å | Aromatic |
| N13 | C14 | doub | 1.32Å | 1.32Å | Aromatic |
| C18 | N17 | sing | 1.37Å | 1.33Å | Aromatic |
| C16 | N17 | sing | 1.37Å | 1.35Å | Aromatic |
| C16 | N15 | doub | 1.32Å | 1.34Å | Aromatic |
| C14 | N15 | sing | 1.32Å | 1.31Å | Aromatic |
| C18 | H181 | sing | 1.08Å | 1.08Å | |
| C14 | H141 | sing | 1.08Å | 1.08Å | |
| C19 | H191 | sing | 1.08Å | 1.08Å | |
| C04 | H042 | sing | 1.09Å | 1.10Å | |
| C04 | H041 | sing | 1.09Å | 1.10Å | |
| C05 | H052 | sing | 1.09Å | 1.10Å | |
| C05 | H051 | sing | 1.09Å | 1.10Å | |
| C07 | H072 | sing | 1.09Å | 1.10Å | |
| C07 | H071 | sing | 1.09Å | 1.10Å | |
| C08 | H082 | sing | 1.09Å | 1.10Å | |
| C08 | H081 | sing | 1.09Å | 1.10Å | |
| N17 | H171 | sing | 0.97Å | 1.00Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| N06 | C07 | C08 | 105.0° | 103.8° |
| C07 | N06 | C05 | 126.5° | 125.6° |
| C07 | N06 | C10 | 109.5° | 108.9° |
| N06 | C07 | H072 | 110.6° | 110.6° |
| N06 | C07 | H071 | 110.6° | 110.6° |
| C07 | C08 | O09 | 107.7° | 104.0° |
| C08 | C07 | H072 | 110.6° | 110.4° |
| C08 | C07 | H071 | 110.6° | 110.7° |
| C07 | C08 | H082 | 109.9° | 110.5° |
| C07 | C08 | H081 | 109.9° | 110.5° |
| C04 | C05 | N06 | 111.6° | 109.4° |
| C05 | C04 | O03 | 111.0° | 109.5° |
| C05 | C04 | H042 | 109.1° | 109.5° |
| C05 | C04 | H041 | 109.1° | 109.5° |
| C04 | C05 | H052 | 108.9° | 109.5° |
| C04 | C05 | H051 | 108.9° | 109.4° |
| C05 | N06 | C10 | 124.0° | 125.5° |
| N06 | C05 | H052 | 108.9° | 109.5° |
| N06 | C05 | H051 | 108.9° | 109.5° |
| C04 | O03 | C02 | 120.8° | 117.0° |
| O03 | C04 | H042 | 109.1° | 109.4° |
| O03 | C04 | H041 | 109.1° | 109.5° |
| N06 | C10 | O09 | 107.1° | 113.8° |
| N06 | C10 | O11 | 127.0° | 123.1° |
| C08 | O09 | C10 | 107.9° | 109.5° |
| O09 | C08 | H082 | 109.9° | 110.5° |
| O09 | C08 | H081 | 109.9° | 110.5° |
| O01 | C02 | O03 | 123.4° | 120.0° |
| O01 | C02 | C12 | 123.9° | 120.0° |
| O09 | C10 | O11 | 125.9° | 123.1° |
| O03 | C02 | C12 | 112.7° | 120.0° |
| C02 | C12 | C20 | 121.3° | 120.9° |
| C02 | C12 | N13 | 118.5° | 120.9° |
| C20 | C12 | N13 | 120.2° | 118.2° |
| C12 | C20 | C19 | 136.2° | 135.3° |
| C12 | C20 | C16 | 117.0° | 118.5° |
| C12 | N13 | C14 | 119.5° | 121.1° |
| C20 | C19 | C18 | 106.3° | 106.9° |
| C19 | C20 | C16 | 106.8° | 106.2° |
| C20 | C19 | H191 | 126.8° | 126.6° |
| C19 | C18 | N17 | 108.7° | 110.0° |
| C19 | C18 | H181 | 125.7° | 125.0° |
| C18 | C19 | H191 | 126.8° | 126.5° |
| C20 | C16 | N17 | 108.5° | 107.0° |
| C20 | C16 | N15 | 120.5° | 118.6° |
| N13 | C14 | N15 | 122.6° | 122.9° |
| N13 | C14 | H141 | 118.7° | 118.5° |
| C18 | N17 | C16 | 109.6° | 110.0° |
| N17 | C18 | H181 | 125.6° | 125.1° |
| C18 | N17 | H171 | 125.2° | 125.0° |
| N17 | C16 | N15 | 130.9° | 134.5° |
| C16 | N17 | H171 | 125.2° | 125.0° |
| C16 | N15 | C14 | 120.0° | 120.8° |
| N15 | C14 | H141 | 118.7° | 118.6° |
| H042 | C04 | H041 | 109.5° | 109.4° |
| H052 | C05 | H051 | 109.5° | 109.5° |
| H072 | C07 | H071 | 109.5° | 110.6° |
| H082 | C08 | H081 | 109.5° | 110.6° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| N06 | C07 | C08 | H072 | 119.3° | 118.6° |
| N06 | C07 | C08 | H071 | 119.3° | 118.7° |
| C07 | N06 | C05 | C04 | 78.9° | 90.0° |
| C07 | N06 | C05 | C10 | 179.9° | 179.9° |
| N06 | C07 | C08 | O09 | 16.8° | 0.0° |
| C07 | N06 | C10 | O09 | 2.8° | 0.2° |
| C07 | N06 | C10 | O11 | 177.1° | 180.0° |
| C07 | N06 | C05 | H052 | 41.4° | 29.9° |
| C07 | N06 | C05 | H051 | 160.8° | 150.0° |
| N06 | C07 | H072 | H071 | 122.1° | 122.9° |
| N06 | C07 | C08 | H082 | 102.9° | 118.6° |
| N06 | C07 | C08 | H081 | 136.5° | 118.6° |
| C08 | C07 | N06 | C05 | 168.2° | 179.8° |
| C08 | C07 | N06 | C10 | 11.9° | 0.1° |
| C07 | C08 | O09 | H082 | 119.7° | 118.6° |
| C07 | C08 | O09 | H081 | 119.7° | 118.6° |
| C07 | C08 | O09 | C10 | 15.4° | 0.2° |
| C08 | C07 | H072 | H071 | 122.1° | 122.8° |
| C07 | C08 | H082 | H081 | 120.8° | 122.7° |
| C04 | C05 | N06 | H052 | 120.3° | 120.0° |
| C04 | C05 | N06 | H051 | 120.3° | 120.0° |
| C05 | C04 | O03 | H042 | 120.3° | 120.0° |
| C05 | C04 | O03 | H041 | 120.2° | 120.0° |
| C04 | C05 | N06 | C10 | 101.2° | 90.1° |
| C05 | C04 | O03 | C02 | 92.0° | 180.0° |
| C05 | C04 | H042 | H041 | 119.3° | 120.0° |
| C04 | C05 | H052 | H051 | 119.0° | 120.0° |
| N06 | C05 | C04 | O03 | 59.2° | 65.0° |
| C05 | N06 | C10 | O09 | 177.3° | 179.6° |
| C05 | N06 | C10 | O11 | 2.8° | 0.1° |
| N06 | C05 | C04 | H042 | 179.4° | 175.0° |
| N06 | C05 | C04 | H041 | 61.1° | 55.0° |
| N06 | C05 | H052 | H051 | 119.0° | 120.1° |
| C05 | N06 | C07 | H072 | 48.9° | 61.4° |
| C05 | N06 | C07 | H071 | 72.5° | 61.5° |
| C04 | O03 | C02 | O01 | 11.4° | 0.0° |
| C04 | O03 | C02 | C12 | 170.6° | 180.0° |
| O03 | C04 | H042 | H041 | 119.3° | 120.0° |
| O03 | C04 | C05 | H052 | 179.5° | 175.0° |
| O03 | C04 | C05 | H051 | 61.1° | 55.0° |
| N06 | C10 | O09 | C08 | 8.0° | 0.3° |
| N06 | C10 | O09 | O11 | 180.0° | 179.8° |
| C10 | N06 | C05 | H052 | 138.5° | 149.9° |
| C10 | N06 | C05 | H051 | 19.1° | 29.9° |
| C10 | N06 | C07 | H072 | 131.2° | 118.5° |
| C10 | N06 | C07 | H071 | 107.4° | 118.6° |
| C08 | O09 | C10 | O11 | 172.0° | 180.0° |
| O09 | C08 | C07 | H072 | 136.1° | 118.5° |
| O09 | C08 | C07 | H071 | 102.5° | 118.7° |
| O09 | C08 | H082 | H081 | 120.8° | 122.7° |
| O01 | C02 | O03 | C12 | 178.0° | 180.0° |
| O01 | C02 | C12 | C20 | 5.7° | 0.0° |
| O01 | C02 | C12 | N13 | 174.1° | 179.8° |
| C10 | O09 | C08 | H082 | 104.3° | 118.5° |
| C10 | O09 | C08 | H081 | 135.1° | 118.8° |
| O03 | C02 | C12 | C20 | 172.3° | 180.0° |
| O03 | C02 | C12 | N13 | 8.0° | 0.2° |
| C02 | O03 | C04 | H042 | 147.7° | 60.0° |
| C02 | O03 | C04 | H041 | 28.2° | 59.9° |
| C02 | C12 | C20 | N13 | 179.8° | 179.8° |
| C02 | C12 | C20 | C19 | 0.6° | 0.6° |
| C02 | C12 | C20 | C16 | 178.4° | 180.0° |
| C02 | C12 | N13 | C14 | 178.4° | 179.5° |
| C12 | C20 | C19 | C16 | 178.0° | 179.5° |
| C12 | C20 | C19 | C18 | 179.3° | 179.7° |
| C20 | C12 | N13 | C14 | 1.8° | 0.7° |
| C12 | C20 | C16 | N17 | 180.0° | 180.0° |
| C12 | C20 | C16 | N15 | 1.5° | 0.3° |
| C12 | C20 | C19 | H191 | 0.7° | 0.2° |
| N13 | C12 | C20 | C19 | 179.6° | 179.2° |
| N13 | C12 | C20 | C16 | 1.8° | 0.2° |
| C12 | N13 | C14 | N15 | 1.5° | 0.6° |
| C12 | N13 | C14 | H141 | 178.5° | 179.4° |
| C20 | C19 | C18 | H191 | 180.0° | 180.0° |
| C20 | C19 | C18 | N17 | 0.5° | 0.0° |
| C19 | C20 | C16 | N17 | 1.6° | 0.4° |
| C19 | C20 | C16 | N15 | 179.9° | 179.9° |
| C20 | C19 | C18 | H181 | 179.4° | 179.7° |
| C18 | C19 | C20 | C16 | 1.3° | 0.2° |
| C19 | C18 | N17 | H181 | 180.0° | 179.7° |
| C19 | C18 | N17 | C16 | 0.4° | 0.2° |
| C19 | C18 | N17 | H171 | 179.6° | 179.7° |
| C20 | C16 | N17 | C18 | 1.3° | 0.4° |
| C20 | C16 | N17 | N15 | 178.3° | 179.6° |
| C20 | C16 | N15 | C14 | 1.3° | 0.4° |
| C16 | C20 | C19 | H191 | 178.7° | 179.7° |
| C20 | C16 | N17 | H171 | 178.7° | 179.5° |
| N13 | C14 | N15 | C16 | 1.2° | 0.0° |
| N13 | C14 | N15 | H141 | 180.0° | 180.0° |
| C18 | N17 | C16 | H171 | 180.0° | 179.9° |
| C18 | N17 | C16 | N15 | 179.6° | 180.0° |
| N17 | C18 | C19 | H191 | 179.5° | 179.9° |
| N17 | C16 | N15 | C14 | 179.4° | 180.0° |
| C16 | N17 | C18 | H181 | 179.6° | 180.0° |
| C16 | N15 | C14 | H141 | 178.8° | 180.0° |
| N15 | C16 | N17 | H171 | 0.4° | 0.1° |
| H181 | C18 | C19 | H191 | 0.5° | 0.3° |
| H181 | C18 | N17 | H171 | 0.4° | 0.1° |
| H042 | C04 | C05 | H052 | 60.3° | 55.0° |
| H042 | C04 | C05 | H051 | 59.1° | 65.0° |
| H041 | C04 | C05 | H052 | 59.3° | 65.0° |
| H041 | C04 | C05 | H051 | 178.6° | 175.0° |
| H072 | C07 | C08 | H082 | 16.4° | 122.8° |
| H072 | C07 | C08 | H081 | 104.2° | 0.1° |
| H071 | C07 | C08 | H082 | 137.8° | 0.1° |
| H071 | C07 | C08 | H081 | 17.2° | 122.7° |
