DNS
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C1 | N1 | sing | 1.47Å | 1.47Å | |
| C1 | H11A | sing | 1.09Å | 1.10Å | |
| C1 | H12 | sing | 1.09Å | 1.10Å | |
| C1 | H13 | sing | 1.09Å | 1.10Å | |
| N1 | C2 | sing | 1.47Å | 1.49Å | |
| N1 | C3 | sing | 1.39Å | 1.45Å | |
| C2 | H21 | sing | 1.09Å | 1.10Å | |
| C2 | H22 | sing | 1.09Å | 1.10Å | |
| C2 | H23 | sing | 1.09Å | 1.10Å | |
| C3 | C4 | sing | 1.38Å | 1.43Å | Aromatic |
| C3 | C12 | doub | 1.41Å | 1.47Å | Aromatic |
| C4 | C5 | doub | 1.39Å | 1.42Å | Aromatic |
| C4 | H4 | sing | 1.08Å | 1.08Å | |
| C5 | C6 | sing | 1.36Å | 1.38Å | Aromatic |
| C5 | H5 | sing | 1.08Å | 1.08Å | |
| C6 | C7 | doub | 1.40Å | 1.44Å | Aromatic |
| C6 | H6 | sing | 1.08Å | 1.08Å | |
| C7 | C8 | sing | 1.41Å | 1.44Å | Aromatic |
| C7 | C12 | sing | 1.42Å | 1.47Å | Aromatic |
| C8 | S | sing | 1.76Å | 1.76Å | |
| C8 | C9 | doub | 1.36Å | 1.40Å | Aromatic |
| S | OA | doub | 1.42Å | 1.41Å | |
| S | OB | doub | 1.42Å | 1.43Å | |
| S | NZ | sing | 1.66Å | 1.66Å | |
| NZ | CE | sing | 1.47Å | 1.47Å | |
| NZ | HZ | sing | 0.97Å | 1.00Å | |
| CE | CD | sing | 1.53Å | 1.55Å | |
| CE | HE3 | sing | 1.09Å | 1.10Å | |
| CE | HE2 | sing | 1.09Å | 1.10Å | |
| CD | CG | sing | 1.53Å | 1.54Å | |
| CD | HD3 | sing | 1.09Å | 1.10Å | |
| CD | HD2 | sing | 1.09Å | 1.10Å | |
| CG | CB | sing | 1.53Å | 1.55Å | |
| CG | HG3 | sing | 1.09Å | 1.10Å | |
| CG | HG2 | sing | 1.09Å | 1.10Å | |
| CB | CA | sing | 1.53Å | 1.55Å | |
| CB | HB3 | sing | 1.09Å | 1.10Å | |
| CB | HB2 | sing | 1.09Å | 1.10Å | |
| CA | C | sing | 1.51Å | 1.51Å | |
| CA | N | sing | 1.47Å | 1.48Å | |
| CA | HA | sing | 1.09Å | 1.10Å | |
| C | OXT | sing | 1.34Å | 1.21Å | |
| C | O | doub | 1.21Å | 1.34Å | |
| OXT | HO | sing | 0.97Å | 0.95Å | |
| N | H | sing | 1.01Å | 1.00Å | |
| N | H2 | sing | 1.01Å | 1.00Å | |
| C9 | C10 | sing | 1.39Å | 1.41Å | Aromatic |
| C9 | H9 | sing | 1.08Å | 1.08Å | |
| C10 | C11 | doub | 1.36Å | 1.38Å | Aromatic |
| C10 | H10 | sing | 1.08Å | 1.08Å | |
| C11 | C12 | sing | 1.40Å | 1.44Å | Aromatic |
| C11 | H11 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| N1 | C1 | H11A | 109.4° | 109.5° |
| N1 | C1 | H12 | 109.5° | 109.5° |
| N1 | C1 | H13 | 109.5° | 109.5° |
| C1 | N1 | C2 | 131.3° | 106.7° |
| C1 | N1 | C3 | 110.5° | 106.6° |
| H11A | C1 | H12 | 109.5° | 109.5° |
| H11A | C1 | H13 | 109.5° | 109.4° |
| H12 | C1 | H13 | 109.5° | 109.5° |
| C2 | N1 | C3 | 109.3° | 106.7° |
| N1 | C2 | H21 | 109.4° | 109.5° |
| N1 | C2 | H22 | 109.5° | 109.5° |
| N1 | C2 | H23 | 109.5° | 109.5° |
| N1 | C3 | C4 | 121.4° | 120.4° |
| N1 | C3 | C12 | 120.9° | 120.3° |
| H21 | C2 | H22 | 109.5° | 109.5° |
| H21 | C2 | H23 | 109.5° | 109.4° |
| H22 | C2 | H23 | 109.4° | 109.5° |
| C4 | C3 | C12 | 117.7° | 119.4° |
| C3 | C4 | C5 | 122.0° | 120.8° |
| C3 | C4 | H4 | 119.0° | 119.6° |
| C3 | C12 | C7 | 119.2° | 119.3° |
| C3 | C12 | C11 | 122.4° | 121.3° |
| C5 | C4 | H4 | 119.0° | 119.6° |
| C4 | C5 | C6 | 121.1° | 121.1° |
| C4 | C5 | H5 | 119.4° | 119.4° |
| C6 | C5 | H5 | 119.5° | 119.5° |
| C5 | C6 | C7 | 120.7° | 120.0° |
| C5 | C6 | H6 | 119.7° | 120.0° |
| C7 | C6 | H6 | 119.6° | 120.0° |
| C6 | C7 | C8 | 121.9° | 121.2° |
| C6 | C7 | C12 | 119.3° | 119.5° |
| C8 | C7 | C12 | 118.8° | 119.3° |
| C7 | C8 | S | 121.1° | 120.2° |
| C7 | C8 | C9 | 119.6° | 119.7° |
| C7 | C12 | C11 | 118.5° | 119.4° |
| S | C8 | C9 | 119.3° | 120.2° |
| C8 | S | OA | 106.2° | 105.7° |
| C8 | S | OB | 102.9° | 105.8° |
| C8 | S | NZ | 107.4° | 107.4° |
| C8 | C9 | C10 | 121.7° | 121.0° |
| C8 | C9 | H9 | 119.2° | 119.5° |
| OA | S | OB | 121.9° | 125.4° |
| OA | S | NZ | 107.5° | 105.8° |
| OB | S | NZ | 110.1° | 105.8° |
| S | NZ | CE | 122.7° | 120.0° |
| S | NZ | HZ | 105.3° | 120.0° |
| CE | NZ | HZ | 105.3° | 120.0° |
| NZ | CE | CD | 111.7° | 109.5° |
| NZ | CE | HE3 | 108.2° | 109.5° |
| NZ | CE | HE2 | 108.7° | 109.4° |
| CD | CE | HE3 | 108.2° | 109.5° |
| CD | CE | HE2 | 108.7° | 109.5° |
| CE | CD | CG | 112.5° | 109.5° |
| CE | CD | HD3 | 107.8° | 109.5° |
| CE | CD | HD2 | 108.5° | 109.5° |
| HE3 | CE | HE2 | 111.2° | 109.5° |
| CG | CD | HD3 | 107.8° | 109.4° |
| CG | CD | HD2 | 108.5° | 109.5° |
| CD | CG | CB | 110.2° | 109.5° |
| CD | CG | HG3 | 109.1° | 109.5° |
| CD | CG | HG2 | 109.2° | 109.5° |
| HD3 | CD | HD2 | 111.9° | 109.4° |
| CB | CG | HG3 | 109.1° | 109.4° |
| CB | CG | HG2 | 109.3° | 109.5° |
| CG | CB | CA | 110.0° | 109.5° |
| CG | CB | HB3 | 109.2° | 109.5° |
| CG | CB | HB2 | 109.3° | 109.5° |
| HG3 | CG | HG2 | 110.0° | 109.4° |
| CA | CB | HB3 | 109.2° | 109.4° |
| CA | CB | HB2 | 109.3° | 109.5° |
| CB | CA | C | 111.1° | 109.5° |
| CB | CA | N | 109.7° | 109.5° |
| CB | CA | HA | 108.0° | 109.5° |
| HB3 | CB | HB2 | 109.8° | 109.4° |
| C | CA | N | 108.9° | 109.5° |
| C | CA | HA | 108.8° | 109.4° |
| CA | C | OXT | 120.4° | 120.0° |
| CA | C | O | 120.4° | 120.0° |
| N | CA | HA | 110.3° | 109.4° |
| CA | N | H | 109.5° | 106.7° |
| CA | N | H2 | 109.5° | 106.6° |
| OXT | C | O | 119.2° | 120.1° |
| C | OXT | HO | 109.5° | 119.9° |
| H | N | H2 | 109.4° | 106.7° |
| C10 | C9 | H9 | 119.2° | 119.5° |
| C9 | C10 | C11 | 120.8° | 120.9° |
| C9 | C10 | H10 | 119.6° | 119.5° |
| C11 | C10 | H10 | 119.6° | 119.6° |
| C10 | C11 | C12 | 120.7° | 119.7° |
| C10 | C11 | H11 | 119.7° | 120.2° |
| C12 | C11 | H11 | 119.6° | 120.1° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| N1 | C1 | H11A | H12 | 120.0° | 120.1° |
| N1 | C1 | H11A | H13 | 120.0° | 120.0° |
| N1 | C1 | H12 | H13 | 120.0° | 120.0° |
| C1 | N1 | C2 | C3 | 143.3° | 113.7° |
| C1 | N1 | C2 | H21 | 130.8° | 53.7° |
| C1 | N1 | C2 | H22 | 10.8° | 173.7° |
| C1 | N1 | C2 | H23 | 109.1° | 66.2° |
| C1 | N1 | C3 | C4 | 29.2° | 60.0° |
| C1 | N1 | C3 | C12 | 150.1° | 119.8° |
| H11A | C1 | H12 | H13 | 120.0° | 119.9° |
| H11A | C1 | N1 | C2 | 68.3° | 180.0° |
| H11A | C1 | N1 | C3 | 148.7° | 66.3° |
| H12 | C1 | N1 | C2 | 51.7° | 60.0° |
| H12 | C1 | N1 | C3 | 91.3° | 53.7° |
| H13 | C1 | N1 | C2 | 171.7° | 60.1° |
| H13 | C1 | N1 | C3 | 28.7° | 173.8° |
| N1 | C2 | H21 | H22 | 120.0° | 120.0° |
| N1 | C2 | H21 | H23 | 120.0° | 120.0° |
| N1 | C2 | H22 | H23 | 120.0° | 120.0° |
| C2 | N1 | C3 | C4 | 122.1° | 53.7° |
| C2 | N1 | C3 | C12 | 58.5° | 126.5° |
| C3 | N1 | C2 | H21 | 12.4° | 60.0° |
| C3 | N1 | C2 | H22 | 132.5° | 60.1° |
| C3 | N1 | C2 | H23 | 107.6° | 179.9° |
| N1 | C3 | C4 | C12 | 179.4° | 179.8° |
| N1 | C3 | C4 | C5 | 179.6° | 180.0° |
| N1 | C3 | C4 | H4 | 0.4° | 0.1° |
| N1 | C3 | C12 | C7 | 179.0° | 179.7° |
| N1 | C3 | C12 | C11 | 0.4° | 0.1° |
| H21 | C2 | H22 | H23 | 120.0° | 120.0° |
| C3 | C4 | C5 | H4 | 180.0° | 179.9° |
| C3 | C4 | C5 | C6 | 0.6° | 0.1° |
| C3 | C4 | C5 | H5 | 179.3° | 180.0° |
| C4 | C3 | C12 | C7 | 0.4° | 0.5° |
| C4 | C3 | C12 | C11 | 179.8° | 180.0° |
| C12 | C3 | C4 | C5 | 0.2° | 0.2° |
| C12 | C3 | C4 | H4 | 179.8° | 179.8° |
| C3 | C12 | C7 | C6 | 0.6° | 0.5° |
| C3 | C12 | C7 | C8 | 179.1° | 179.7° |
| C3 | C12 | C7 | C11 | 179.4° | 179.6° |
| C3 | C12 | C11 | C10 | 179.5° | 179.5° |
| C3 | C12 | C11 | H11 | 0.5° | 0.4° |
| C4 | C5 | C6 | H5 | 180.0° | 179.8° |
| C4 | C5 | C6 | C7 | 0.4° | 0.1° |
| C4 | C5 | C6 | H6 | 179.6° | 180.0° |
| H4 | C4 | C5 | C6 | 179.4° | 179.9° |
| H4 | C4 | C5 | H5 | 0.6° | 0.1° |
| C5 | C6 | C7 | H6 | 180.0° | 179.9° |
| C5 | C6 | C7 | C8 | 179.4° | 180.0° |
| C5 | C6 | C7 | C12 | 0.2° | 0.2° |
| H5 | C5 | C6 | C7 | 179.6° | 180.0° |
| H5 | C5 | C6 | H6 | 0.4° | 0.1° |
| C6 | C7 | C8 | C12 | 179.7° | 179.8° |
| C6 | C7 | C8 | S | 0.6° | 0.2° |
| C6 | C7 | C8 | C9 | 179.8° | 179.8° |
| C6 | C7 | C12 | C11 | 179.9° | 180.0° |
| H6 | C6 | C7 | C8 | 0.5° | 0.1° |
| H6 | C6 | C7 | C12 | 179.8° | 179.7° |
| C7 | C8 | S | C9 | 179.5° | 179.6° |
| C7 | C8 | S | OA | 50.8° | 48.3° |
| C7 | C8 | S | OB | 179.9° | 177.0° |
| C7 | C8 | S | NZ | 64.0° | 64.3° |
| C7 | C8 | C9 | C10 | 0.1° | 0.3° |
| C7 | C8 | C9 | H9 | 179.9° | 179.8° |
| C8 | C7 | C12 | C11 | 0.4° | 0.2° |
| C12 | C7 | C8 | S | 179.1° | 180.0° |
| C12 | C7 | C8 | C9 | 0.5° | 0.4° |
| C7 | C12 | C11 | C10 | 0.1° | 0.1° |
| C7 | C12 | C11 | H11 | 179.9° | 180.0° |
| C8 | S | OA | OB | 117.0° | 123.1° |
| C8 | S | OA | NZ | 114.7° | 113.8° |
| C8 | S | OB | NZ | 114.2° | 113.8° |
| C8 | S | NZ | CE | 110.3° | 64.2° |
| C8 | S | NZ | HZ | 9.7° | 115.8° |
| S | C8 | C9 | C10 | 179.4° | 180.0° |
| S | C8 | C9 | H9 | 0.6° | 0.1° |
| C9 | C8 | S | OA | 128.8° | 131.4° |
| C9 | C8 | S | OB | 0.3° | 3.4° |
| C9 | C8 | S | NZ | 116.5° | 116.0° |
| C8 | C9 | C10 | H9 | 180.0° | 179.9° |
| C8 | C9 | C10 | C11 | 0.3° | 0.1° |
| C8 | C9 | C10 | H10 | 179.6° | 179.8° |
| OA | S | OB | NZ | 127.2° | 123.1° |
| OA | S | NZ | CE | 135.8° | 176.7° |
| OA | S | NZ | HZ | 104.2° | 3.2° |
| OB | S | NZ | CE | 1.0° | 48.5° |
| OB | S | NZ | HZ | 120.9° | 131.6° |
| S | NZ | CE | HZ | 120.0° | 180.0° |
| S | NZ | CE | CD | 148.0° | 163.8° |
| S | NZ | CE | HE3 | 28.9° | 76.2° |
| S | NZ | CE | HE2 | 92.0° | 43.8° |
| NZ | CE | CD | HE3 | 119.1° | 120.1° |
| NZ | CE | CD | HE2 | 120.0° | 120.0° |
| NZ | CE | HE3 | HE2 | 119.4° | 120.0° |
| NZ | CE | CD | CG | 0.3° | 180.0° |
| NZ | CE | CD | HD3 | 118.9° | 60.0° |
| NZ | CE | CD | HD2 | 119.7° | 60.0° |
| HZ | NZ | CE | CD | 28.0° | 16.3° |
| HZ | NZ | CE | HE3 | 91.1° | 103.8° |
| HZ | NZ | CE | HE2 | 148.0° | 136.2° |
| CD | CE | HE3 | HE2 | 119.4° | 120.0° |
| CE | CD | CG | HD3 | 118.7° | 120.0° |
| CE | CD | CG | HD2 | 120.0° | 120.0° |
| CE | CD | HD3 | HD2 | 119.2° | 120.0° |
| CE | CD | CG | CB | 149.4° | 180.0° |
| CE | CD | CG | HG3 | 29.7° | 60.0° |
| CE | CD | CG | HG2 | 90.6° | 60.0° |
| HE3 | CE | CD | CG | 118.8° | 60.0° |
| HE3 | CE | CD | HD3 | 0.1° | 180.0° |
| HE3 | CE | CD | HD2 | 121.2° | 60.1° |
| HE2 | CE | CD | CG | 120.2° | 60.0° |
| HE2 | CE | CD | HD3 | 121.1° | 60.0° |
| HE2 | CE | CD | HD2 | 0.2° | 180.0° |
| CG | CD | HD3 | HD2 | 119.2° | 120.0° |
| CD | CG | CB | HG3 | 119.7° | 120.0° |
| CD | CG | CB | HG2 | 120.0° | 120.1° |
| CD | CG | HG3 | HG2 | 119.8° | 120.0° |
| CD | CG | CB | CA | 157.0° | 180.0° |
| CD | CG | CB | HB3 | 37.2° | 60.0° |
| CD | CG | CB | HB2 | 82.9° | 59.9° |
| HD3 | CD | CG | CB | 91.9° | 60.0° |
| HD3 | CD | CG | HG3 | 148.4° | 180.0° |
| HD3 | CD | CG | HG2 | 28.1° | 60.1° |
| HD2 | CD | CG | CB | 29.4° | 60.0° |
| HD2 | CD | CG | HG3 | 90.3° | 60.0° |
| HD2 | CD | CG | HG2 | 149.4° | 180.0° |
| CB | CG | HG3 | HG2 | 119.8° | 120.0° |
| CG | CB | CA | HB3 | 119.8° | 120.0° |
| CG | CB | CA | HB2 | 120.0° | 120.0° |
| CG | CB | HB3 | HB2 | 119.9° | 120.0° |
| CG | CB | CA | C | 92.5° | 175.0° |
| CG | CB | CA | N | 147.0° | 65.0° |
| CG | CB | CA | HA | 26.8° | 55.0° |
| HG3 | CG | CB | CA | 83.3° | 60.0° |
| HG3 | CG | CB | HB3 | 156.9° | 180.0° |
| HG3 | CG | CB | HB2 | 36.7° | 60.1° |
| HG2 | CG | CB | CA | 37.0° | 59.9° |
| HG2 | CG | CB | HB3 | 82.8° | 60.0° |
| HG2 | CG | CB | HB2 | 157.1° | 180.0° |
| CA | CB | HB3 | HB2 | 119.9° | 120.0° |
| CB | CA | C | N | 121.0° | 120.0° |
| CB | CA | C | HA | 118.8° | 120.0° |
| CB | CA | N | HA | 118.8° | 120.0° |
| CB | CA | C | OXT | 144.9° | 80.0° |
| CB | CA | C | O | 35.4° | 100.0° |
| CB | CA | N | H | 158.6° | 173.8° |
| CB | CA | N | H2 | 81.4° | 60.0° |
| HB3 | CB | CA | C | 147.7° | 55.0° |
| HB3 | CB | CA | N | 27.2° | 175.0° |
| HB3 | CB | CA | HA | 93.0° | 65.0° |
| HB2 | CB | CA | C | 27.5° | 65.0° |
| HB2 | CB | CA | N | 93.0° | 55.0° |
| HB2 | CB | CA | HA | 146.8° | 175.0° |
| C | CA | N | HA | 119.4° | 119.9° |
| CA | C | OXT | O | 179.8° | 180.0° |
| CA | C | OXT | HO | 179.8° | 180.0° |
| C | CA | N | H | 36.8° | 53.8° |
| C | CA | N | H2 | 156.8° | 60.1° |
| N | CA | C | OXT | 23.9° | 160.0° |
| N | CA | C | O | 156.3° | 20.1° |
| CA | N | H | H2 | 120.0° | 113.7° |
| HA | CA | C | OXT | 96.4° | 40.0° |
| HA | CA | C | O | 83.4° | 140.0° |
| HA | CA | N | H | 82.6° | 66.2° |
| HA | CA | N | H2 | 37.4° | 180.0° |
| O | C | OXT | HO | 0.0° | 0.1° |
| C9 | C10 | C11 | H10 | 180.0° | 179.9° |
| C9 | C10 | C11 | C12 | 0.5° | 0.1° |
| C9 | C10 | C11 | H11 | 179.5° | 180.0° |
| H9 | C9 | C10 | C11 | 179.6° | 180.0° |
| H9 | C9 | C10 | H10 | 0.4° | 0.1° |
| C10 | C11 | C12 | H11 | 180.0° | 179.9° |
| H10 | C10 | C11 | C12 | 179.5° | 180.0° |
| H10 | C10 | C11 | H11 | 0.5° | 0.1° |
