S5U
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| O08 | C06 | doub | 1.21Å | 1.26Å | |
| C04 | C05 | sing | 1.53Å | 1.52Å | |
| C04 | C03 | sing | 1.53Å | 1.53Å | |
| C06 | C05 | sing | 1.51Å | 1.53Å | |
| C06 | O07 | sing | 1.34Å | 1.26Å | |
| C03 | N02 | sing | 1.46Å | 1.45Å | |
| N02 | C01 | sing | 1.46Å | 1.45Å | |
| N02 | C09 | sing | 1.35Å | 1.45Å | |
| O10 | C09 | doub | 1.22Å | 1.19Å | |
| C09 | C11 | sing | 1.48Å | 1.53Å | |
| C11 | C19 | doub | 1.40Å | 1.41Å | Aromatic |
| C11 | N12 | sing | 1.33Å | 1.33Å | Aromatic |
| C18 | C19 | sing | 1.46Å | 1.40Å | Aromatic |
| C18 | C17 | doub | 1.35Å | 1.39Å | Aromatic |
| C19 | C15 | sing | 1.42Å | 1.38Å | Aromatic |
| N12 | C13 | doub | 1.32Å | 1.32Å | Aromatic |
| C17 | N16 | sing | 1.37Å | 1.32Å | Aromatic |
| C15 | N16 | sing | 1.37Å | 1.34Å | Aromatic |
| C15 | N14 | doub | 1.33Å | 1.33Å | Aromatic |
| C13 | N14 | sing | 1.32Å | 1.31Å | Aromatic |
| C18 | H181 | sing | 1.08Å | 1.08Å | |
| C17 | H171 | sing | 1.08Å | 1.08Å | |
| C13 | H131 | sing | 1.08Å | 1.08Å | |
| C01 | H013 | sing | 1.09Å | 1.10Å | |
| C01 | H012 | sing | 1.09Å | 1.10Å | |
| C01 | H011 | sing | 1.09Å | 1.10Å | |
| C03 | H032 | sing | 1.09Å | 1.10Å | |
| C03 | H031 | sing | 1.09Å | 1.10Å | |
| 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 | |
| N16 | H161 | sing | 0.97Å | 1.00Å | |
| O07 | H1 | sing | 0.97Å | 0.95Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| O08 | C06 | C05 | 119.2° | 120.0° |
| O08 | C06 | O07 | 120.0° | 120.0° |
| C05 | C04 | C03 | 110.8° | 109.5° |
| C04 | C05 | C06 | 111.5° | 109.5° |
| C05 | C04 | H042 | 109.1° | 109.5° |
| C05 | C04 | H041 | 109.1° | 109.5° |
| C04 | C05 | H052 | 109.0° | 109.5° |
| C04 | C05 | H051 | 109.0° | 109.5° |
| C04 | C03 | N02 | 108.0° | 109.5° |
| C04 | C03 | H032 | 109.8° | 109.5° |
| C04 | C03 | H031 | 109.8° | 109.5° |
| C03 | C04 | H042 | 109.1° | 109.4° |
| C03 | C04 | H041 | 109.1° | 109.5° |
| C05 | C06 | O07 | 120.8° | 120.0° |
| C06 | C05 | H052 | 109.0° | 109.5° |
| C06 | C05 | H051 | 109.0° | 109.5° |
| C06 | O07 | H1 | 109.5° | 117.0° |
| C03 | N02 | C01 | 118.9° | 120.0° |
| C03 | N02 | C09 | 119.8° | 120.0° |
| N02 | C03 | H032 | 109.8° | 109.5° |
| N02 | C03 | H031 | 109.9° | 109.5° |
| C01 | N02 | C09 | 121.3° | 120.0° |
| N02 | C01 | H013 | 109.5° | 109.5° |
| N02 | C01 | H012 | 109.5° | 109.5° |
| N02 | C01 | H011 | 109.5° | 109.5° |
| N02 | C09 | O10 | 118.6° | 120.0° |
| N02 | C09 | C11 | 124.1° | 120.0° |
| O10 | C09 | C11 | 117.3° | 120.0° |
| C09 | C11 | C19 | 122.0° | 120.9° |
| C09 | C11 | N12 | 119.3° | 120.9° |
| C19 | C11 | N12 | 118.7° | 118.2° |
| C11 | C19 | C18 | 135.3° | 135.3° |
| C11 | C19 | C15 | 118.7° | 118.6° |
| C11 | N12 | C13 | 120.7° | 121.1° |
| C19 | C18 | C17 | 106.4° | 106.9° |
| C18 | C19 | C15 | 105.9° | 106.1° |
| C19 | C18 | H181 | 126.8° | 126.6° |
| C18 | C17 | N16 | 108.7° | 109.9° |
| C17 | C18 | H181 | 126.8° | 126.5° |
| C18 | C17 | H171 | 125.6° | 125.0° |
| C19 | C15 | N16 | 108.8° | 107.0° |
| C19 | C15 | N14 | 118.7° | 118.5° |
| N12 | C13 | N14 | 122.1° | 122.8° |
| N12 | C13 | H131 | 118.9° | 118.6° |
| C17 | N16 | C15 | 110.2° | 110.0° |
| N16 | C17 | H171 | 125.7° | 125.0° |
| C17 | N16 | H161 | 124.9° | 125.0° |
| N16 | C15 | N14 | 132.5° | 134.5° |
| C15 | N16 | H161 | 124.9° | 124.9° |
| C15 | N14 | C13 | 121.1° | 120.8° |
| N14 | C13 | H131 | 119.0° | 118.5° |
| H013 | C01 | H012 | 109.4° | 109.4° |
| H013 | C01 | H011 | 109.5° | 109.4° |
| H012 | C01 | H011 | 109.5° | 109.5° |
| H032 | C03 | H031 | 109.4° | 109.4° |
| H042 | C04 | H041 | 109.5° | 109.5° |
| H052 | C05 | H051 | 109.5° | 109.4° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| O08 | C06 | C05 | C04 | 40.0° | 0.0° |
| O08 | C06 | C05 | O07 | 179.5° | 180.0° |
| O08 | C06 | C05 | H052 | 80.3° | 120.0° |
| O08 | C06 | C05 | H051 | 160.3° | 120.0° |
| O08 | C06 | O07 | H1 | 0.0° | 0.0° |
| C05 | C04 | C03 | H042 | 120.2° | 120.0° |
| C05 | C04 | C03 | H041 | 120.2° | 120.1° |
| C04 | C05 | C06 | H052 | 120.3° | 120.0° |
| C04 | C05 | C06 | H051 | 120.3° | 120.1° |
| C04 | C05 | C06 | O07 | 139.5° | 180.0° |
| C05 | C04 | C03 | N02 | 69.6° | 180.0° |
| C05 | C04 | C03 | H032 | 170.6° | 60.0° |
| C05 | C04 | C03 | H031 | 50.2° | 60.0° |
| C05 | C04 | H042 | H041 | 119.4° | 120.1° |
| C04 | C05 | H052 | H051 | 119.1° | 120.0° |
| C03 | C04 | C05 | C06 | 59.0° | 180.0° |
| C04 | C03 | N02 | H032 | 119.8° | 120.0° |
| C04 | C03 | N02 | H031 | 119.8° | 120.0° |
| C04 | C03 | N02 | C01 | 66.4° | 90.0° |
| C04 | C03 | N02 | C09 | 113.4° | 90.0° |
| C04 | C03 | H032 | H031 | 120.7° | 120.0° |
| C03 | C04 | H042 | H041 | 119.4° | 119.9° |
| C03 | C04 | C05 | H052 | 179.3° | 60.0° |
| C03 | C04 | C05 | H051 | 61.3° | 60.0° |
| C06 | C05 | C04 | H042 | 179.2° | 60.0° |
| C06 | C05 | C04 | H041 | 61.2° | 60.0° |
| C06 | C05 | H052 | H051 | 119.1° | 120.0° |
| C05 | C06 | O07 | H1 | 179.5° | 180.0° |
| O07 | C06 | C05 | H052 | 100.2° | 60.0° |
| O07 | C06 | C05 | H051 | 19.2° | 60.0° |
| C03 | N02 | C01 | C09 | 179.8° | 180.0° |
| C03 | N02 | C09 | O10 | 0.1° | 4.8° |
| C03 | N02 | C09 | C11 | 179.9° | 175.2° |
| C03 | N02 | C01 | H013 | 180.0° | 96.9° |
| C03 | N02 | C01 | H012 | 60.0° | 143.2° |
| C03 | N02 | C01 | H011 | 60.0° | 23.1° |
| N02 | C03 | H032 | H031 | 120.7° | 120.0° |
| N02 | C03 | C04 | H042 | 50.6° | 60.0° |
| N02 | C03 | C04 | H041 | 170.2° | 60.0° |
| C01 | N02 | C09 | O10 | 179.9° | 175.2° |
| C01 | N02 | C09 | C11 | 0.3° | 4.8° |
| N02 | C01 | H013 | H012 | 120.0° | 120.0° |
| N02 | C01 | H013 | H011 | 120.0° | 120.0° |
| N02 | C01 | H012 | H011 | 120.0° | 120.1° |
| C01 | N02 | C03 | H032 | 53.4° | 30.0° |
| C01 | N02 | C03 | H031 | 173.9° | 150.0° |
| N02 | C09 | O10 | C11 | 179.8° | 180.0° |
| N02 | C09 | C11 | C19 | 73.0° | 174.2° |
| N02 | C09 | C11 | N12 | 109.6° | 5.8° |
| C09 | N02 | C01 | H013 | 0.2° | 83.1° |
| C09 | N02 | C01 | H012 | 119.7° | 36.8° |
| C09 | N02 | C01 | H011 | 120.2° | 156.9° |
| C09 | N02 | C03 | H032 | 126.8° | 150.0° |
| C09 | N02 | C03 | H031 | 6.4° | 30.0° |
| O10 | C09 | C11 | C19 | 107.3° | 5.8° |
| O10 | C09 | C11 | N12 | 70.2° | 174.2° |
| C09 | C11 | C19 | N12 | 177.5° | 180.0° |
| C09 | C11 | C19 | C18 | 1.9° | 0.1° |
| C09 | C11 | C19 | C15 | 178.6° | 180.0° |
| C09 | C11 | N12 | C13 | 178.9° | 180.0° |
| C11 | C19 | C18 | C15 | 179.6° | 179.9° |
| C11 | C19 | C18 | C17 | 179.5° | 180.0° |
| C19 | C11 | N12 | C13 | 1.4° | 0.0° |
| C11 | C19 | C15 | N16 | 179.6° | 180.0° |
| C11 | C19 | C15 | N14 | 0.3° | 0.1° |
| C11 | C19 | C18 | H181 | 0.5° | 0.2° |
| N12 | C11 | C19 | C18 | 179.3° | 180.0° |
| N12 | C11 | C19 | C15 | 1.1° | 0.0° |
| C11 | N12 | C13 | N14 | 0.9° | 0.1° |
| C11 | N12 | C13 | H131 | 179.1° | 180.0° |
| C19 | C18 | C17 | H181 | 180.0° | 179.8° |
| C19 | C18 | C17 | N16 | 0.0° | 0.1° |
| C18 | C19 | C15 | N16 | 0.1° | 0.0° |
| C18 | C19 | C15 | N14 | 180.0° | 180.0° |
| C19 | C18 | C17 | H171 | 180.0° | 180.0° |
| C17 | C18 | C19 | C15 | 0.0° | 0.1° |
| C18 | C17 | N16 | H171 | 180.0° | 180.0° |
| C18 | C17 | N16 | C15 | 0.1° | 0.1° |
| C18 | C17 | N16 | H161 | 179.9° | 179.9° |
| C19 | C15 | N16 | C17 | 0.1° | 0.0° |
| C19 | C15 | N16 | N14 | 179.9° | 180.0° |
| C19 | C15 | N14 | C13 | 0.2° | 0.1° |
| C15 | C19 | C18 | H181 | 180.0° | 179.7° |
| C19 | C15 | N16 | H161 | 179.9° | 179.9° |
| N12 | C13 | N14 | C15 | 0.0° | 0.1° |
| N12 | C13 | N14 | H131 | 180.0° | 179.9° |
| C17 | N16 | C15 | H161 | 180.0° | 179.9° |
| C17 | N16 | C15 | N14 | 180.0° | 180.0° |
| N16 | C17 | C18 | H181 | 180.0° | 179.7° |
| N16 | C15 | N14 | C13 | 179.9° | 179.9° |
| C15 | N16 | C17 | H171 | 179.9° | 180.0° |
| C15 | N14 | C13 | H131 | 179.9° | 180.0° |
| N14 | C15 | N16 | H161 | 0.0° | 0.1° |
| H181 | C18 | C17 | H171 | 0.0° | 0.3° |
| H171 | C17 | N16 | H161 | 0.1° | 0.1° |
| H013 | C01 | H012 | H011 | 120.0° | 119.9° |
| H032 | C03 | C04 | H042 | 69.2° | 60.0° |
| H032 | C03 | C04 | H041 | 50.4° | 180.0° |
| H031 | C03 | C04 | H042 | 170.4° | 180.0° |
| H031 | C03 | C04 | H041 | 70.0° | 60.1° |
| H042 | C04 | C05 | H052 | 60.5° | 179.9° |
| H042 | C04 | C05 | H051 | 58.9° | 60.0° |
| H041 | C04 | C05 | H052 | 59.1° | 60.1° |
| H041 | C04 | C05 | H051 | 178.5° | 180.0° |
