5NS
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C6 | C1 | doub | 1.36Å | 1.40Å | Aromatic |
| C1 | C2 | sing | 1.39Å | 1.39Å | Aromatic |
| C1 | H1 | sing | 1.08Å | 1.08Å | |
| C2 | C3 | doub | 1.36Å | 1.39Å | Aromatic |
| C2 | H2 | sing | 1.08Å | 1.08Å | |
| C4 | C3 | sing | 1.40Å | 1.40Å | Aromatic |
| C3 | H3 | sing | 1.08Å | 1.08Å | |
| C5 | C4 | sing | 1.42Å | 1.40Å | Aromatic |
| C4 | C7 | doub | 1.41Å | 1.40Å | Aromatic |
| C6 | C5 | sing | 1.41Å | 1.41Å | Aromatic |
| C10 | C5 | doub | 1.40Å | 1.41Å | Aromatic |
| S11 | C6 | sing | 1.76Å | 1.60Å | |
| C10 | C9 | sing | 1.36Å | 1.40Å | Aromatic |
| C9 | C8 | doub | 1.39Å | 1.39Å | Aromatic |
| C9 | H9 | sing | 1.08Å | 1.08Å | |
| C10 | H10 | sing | 1.08Å | 1.08Å | |
| O14 | S11 | sing | 1.52Å | 1.48Å | |
| O14 | HO14 | sing | 0.97Å | 0.95Å | |
| O13 | S11 | doub | 1.42Å | 1.48Å | |
| O12 | S11 | doub | 1.42Å | 1.48Å | |
| C8 | C7 | sing | 1.38Å | 1.39Å | Aromatic |
| C8 | H8 | sing | 1.08Å | 1.08Å | |
| C7 | N15 | sing | 1.39Å | 1.36Å | |
| N15 | HN15 | sing | 0.97Å | 1.00Å | |
| N15 | HN1A | sing | 0.97Å | 1.00Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C6 | C1 | C2 | 120.8° | 121.0° |
| C6 | C1 | H1 | 119.6° | 119.5° |
| C1 | C6 | C5 | 120.1° | 119.6° |
| C1 | C6 | S11 | 120.2° | 120.2° |
| C2 | C1 | H1 | 119.6° | 119.5° |
| C1 | C2 | C3 | 119.0° | 121.0° |
| C1 | C2 | H2 | 120.5° | 119.5° |
| C3 | C2 | H2 | 120.5° | 119.5° |
| C2 | C3 | C4 | 120.9° | 119.7° |
| C2 | C3 | H3 | 119.5° | 120.2° |
| C4 | C3 | H3 | 119.6° | 120.1° |
| C3 | C4 | C5 | 120.4° | 119.4° |
| C3 | C4 | C7 | 119.2° | 121.3° |
| C5 | C4 | C7 | 120.5° | 119.3° |
| C4 | C5 | C6 | 118.8° | 119.3° |
| C4 | C5 | C10 | 119.3° | 119.5° |
| C4 | C7 | C8 | 119.6° | 119.4° |
| C4 | C7 | N15 | 122.0° | 120.3° |
| C6 | C5 | C10 | 121.9° | 121.2° |
| C5 | C6 | S11 | 119.6° | 120.2° |
| C5 | C10 | C9 | 119.9° | 120.0° |
| C5 | C10 | H10 | 120.1° | 120.1° |
| C6 | S11 | O14 | 108.6° | 107.2° |
| C6 | S11 | O13 | 112.0° | 106.4° |
| C6 | S11 | O12 | 108.6° | 106.4° |
| C10 | C9 | C8 | 120.2° | 121.1° |
| C10 | C9 | H9 | 119.9° | 119.5° |
| C9 | C10 | H10 | 120.0° | 120.0° |
| C8 | C9 | H9 | 119.9° | 119.5° |
| C9 | C8 | C7 | 120.5° | 120.8° |
| C9 | C8 | H8 | 119.8° | 119.6° |
| S11 | O14 | HO14 | 109.5° | 114.0° |
| O14 | S11 | O13 | 108.4° | 106.4° |
| O14 | S11 | O12 | 111.1° | 106.4° |
| O13 | S11 | O12 | 108.2° | 123.2° |
| C7 | C8 | H8 | 119.7° | 119.6° |
| C8 | C7 | N15 | 118.4° | 120.3° |
| C7 | N15 | HN15 | 109.5° | 120.0° |
| C7 | N15 | HN1A | 109.5° | 120.0° |
| HN15 | N15 | HN1A | 109.4° | 120.0° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C6 | C1 | C2 | H1 | 180.0° | 179.7° |
| C6 | C1 | C2 | C3 | 0.0° | 0.3° |
| C6 | C1 | C2 | H2 | 180.0° | 179.7° |
| C1 | C6 | C5 | C4 | 0.2° | 0.5° |
| C1 | C6 | C5 | S11 | 179.5° | 179.4° |
| C1 | C6 | C5 | C10 | 179.9° | 179.8° |
| C1 | C6 | S11 | O14 | 124.5° | 97.8° |
| C1 | C6 | S11 | O13 | 4.8° | 15.8° |
| C1 | C6 | S11 | O12 | 114.5° | 148.7° |
| C1 | C2 | C3 | H2 | 180.0° | 180.0° |
| C1 | C2 | C3 | C4 | 0.2° | 0.0° |
| C1 | C2 | C3 | H3 | 179.8° | 179.9° |
| C2 | C1 | C6 | C5 | 0.0° | 0.6° |
| C2 | C1 | C6 | S11 | 179.5° | 180.0° |
| H1 | C1 | C2 | C3 | 180.0° | 180.0° |
| H1 | C1 | C2 | H2 | 0.1° | 0.0° |
| H1 | C1 | C6 | C5 | 180.0° | 179.7° |
| H1 | C1 | C6 | S11 | 0.5° | 0.3° |
| C2 | C3 | C4 | H3 | 180.0° | 179.9° |
| C2 | C3 | C4 | C5 | 0.3° | 0.1° |
| C2 | C3 | C4 | C7 | 179.9° | 180.0° |
| H2 | C2 | C3 | C4 | 179.8° | 180.0° |
| H2 | C2 | C3 | H3 | 0.2° | 0.1° |
| C3 | C4 | C5 | C7 | 179.8° | 179.9° |
| C3 | C4 | C5 | C6 | 0.3° | 0.2° |
| C3 | C4 | C5 | C10 | 179.9° | 179.9° |
| C3 | C4 | C7 | C8 | 179.9° | 179.9° |
| C3 | C4 | C7 | N15 | 0.2° | 0.1° |
| H3 | C3 | C4 | C5 | 179.6° | 179.9° |
| H3 | C3 | C4 | C7 | 0.1° | 0.1° |
| C4 | C5 | C6 | C10 | 179.8° | 179.7° |
| C4 | C5 | C6 | S11 | 179.7° | 180.0° |
| C4 | C5 | C10 | C9 | 0.1° | 0.0° |
| C4 | C5 | C10 | H10 | 179.9° | 180.0° |
| C5 | C4 | C7 | C8 | 0.1° | 0.0° |
| C5 | C4 | C7 | N15 | 180.0° | 180.0° |
| C7 | C4 | C5 | C6 | 179.9° | 179.7° |
| C7 | C4 | C5 | C10 | 0.1° | 0.0° |
| C4 | C7 | C8 | C9 | 0.1° | 0.0° |
| C4 | C7 | C8 | N15 | 179.9° | 180.0° |
| C4 | C7 | C8 | H8 | 179.9° | 180.0° |
| C4 | C7 | N15 | HN15 | 140.3° | 0.0° |
| C4 | C7 | N15 | HN1A | 20.3° | 180.0° |
| C6 | C5 | C10 | C9 | 179.9° | 179.7° |
| C6 | C5 | C10 | H10 | 0.1° | 0.3° |
| C5 | C6 | S11 | O14 | 55.0° | 81.7° |
| C5 | C6 | S11 | O13 | 174.7° | 164.8° |
| C5 | C6 | S11 | O12 | 66.0° | 31.9° |
| C10 | C5 | C6 | S11 | 0.6° | 0.3° |
| C5 | C10 | C9 | H10 | 180.0° | 180.0° |
| C5 | C10 | C9 | C8 | 0.1° | 0.0° |
| C5 | C10 | C9 | H9 | 179.9° | 180.0° |
| C6 | S11 | O14 | O13 | 121.9° | 113.6° |
| C6 | S11 | O14 | O12 | 119.4° | 113.5° |
| C6 | S11 | O14 | HO14 | 17.9° | 180.0° |
| C6 | S11 | O13 | O12 | 119.6° | 122.9° |
| C10 | C9 | C8 | H9 | 180.0° | 180.0° |
| C10 | C9 | C8 | C7 | 0.1° | 0.0° |
| C10 | C9 | C8 | H8 | 179.9° | 180.0° |
| C8 | C9 | C10 | H10 | 179.9° | 180.0° |
| C9 | C8 | C7 | H8 | 180.0° | 180.0° |
| C9 | C8 | C7 | N15 | 180.0° | 180.0° |
| H9 | C9 | C10 | H10 | 0.1° | 0.0° |
| H9 | C9 | C8 | C7 | 179.9° | 180.0° |
| H9 | C9 | C8 | H8 | 0.1° | 0.1° |
| O14 | S11 | O13 | O12 | 120.6° | 123.0° |
| HO14 | O14 | S11 | O13 | 139.8° | 66.4° |
| HO14 | O14 | S11 | O12 | 101.4° | 66.5° |
| C8 | C7 | N15 | HN15 | 39.6° | 180.0° |
| C8 | C7 | N15 | HN1A | 159.6° | 0.0° |
| H8 | C8 | C7 | N15 | 0.0° | 0.0° |
| C7 | N15 | HN15 | HN1A | 120.0° | 179.9° |
