0D3
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C1 | O1 | doub | 1.21Å | 1.23Å | |
| C1 | C2 | sing | 1.51Å | 1.53Å | |
| C2 | C3 | sing | 1.53Å | 1.54Å | |
| C2 | C' | sing | 1.53Å | 1.55Å | |
| C2 | H2 | sing | 1.09Å | 1.10Å | |
| C3 | C1' | sing | 1.51Å | 1.53Å | |
| C3 | H31 | sing | 1.09Å | 1.10Å | |
| C3 | H32 | sing | 1.09Å | 1.10Å | |
| C1' | C2' | doub | 1.38Å | 1.39Å | Aromatic |
| C1' | C6' | sing | 1.38Å | 1.38Å | Aromatic |
| C2' | C3' | sing | 1.38Å | 1.38Å | Aromatic |
| C2' | H2' | sing | 1.08Å | 1.08Å | |
| C3' | C4' | doub | 1.38Å | 1.36Å | Aromatic |
| C3' | H3' | sing | 1.08Å | 1.08Å | |
| C4' | C5' | sing | 1.38Å | 1.39Å | Aromatic |
| C4' | H4' | sing | 1.08Å | 1.08Å | |
| C5' | C6' | doub | 1.38Å | 1.38Å | Aromatic |
| C5' | H5' | sing | 1.08Å | 1.08Å | |
| C6' | H6' | sing | 1.08Å | 1.08Å | |
| C' | S' | sing | 1.81Å | 1.83Å | |
| C' | H'1 | sing | 1.09Å | 1.10Å | |
| C' | H'2 | sing | 1.09Å | 1.10Å | |
| S' | HS' | sing | 1.34Å | 1.30Å | |
| N | CA | sing | 1.46Å | 1.45Å | |
| N | H | sing | 0.97Å | 1.00Å | |
| CA | C | sing | 1.51Å | 1.51Å | |
| CA | CB | sing | 1.53Å | 1.48Å | |
| CA | HA | sing | 1.09Å | 1.10Å | |
| C | O | doub | 1.21Å | 1.22Å | |
| CB | HB1 | sing | 1.09Å | 1.10Å | |
| CB | HB2 | sing | 1.09Å | 1.10Å | |
| CB | HB3 | sing | 1.09Å | 1.10Å | |
| N1 | CA1 | sing | 1.47Å | 1.44Å | |
| N1 | H1 | sing | 0.97Å | 1.00Å | |
| CA1 | C4 | sing | 1.51Å | 1.51Å | |
| CA1 | HA2 | sing | 1.09Å | 1.10Å | |
| CA1 | HA3 | sing | 1.09Å | 1.10Å | |
| C4 | O2 | doub | 1.21Å | 1.24Å | |
| N2 | HN1 | sing | 0.97Å | 1.00Å | |
| N2 | HN2 | sing | 0.97Å | 1.00Å | |
| C1 | N | sing | 1.35Å | 1.33Å | |
| C | N1 | sing | 1.35Å | 1.33Å | |
| C4 | N2 | sing | 1.35Å | 1.34Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| O1 | C1 | C2 | 120.8° | 120.0° |
| O1 | C1 | N | 122.8° | 119.9° |
| C1 | C2 | C3 | 108.1° | 109.5° |
| C1 | C2 | C' | 108.6° | 109.5° |
| C1 | C2 | H2 | 112.8° | 109.4° |
| C2 | C1 | N | 116.4° | 120.1° |
| C3 | C2 | C' | 114.4° | 109.5° |
| C3 | C2 | H2 | 106.7° | 109.5° |
| C2 | C3 | C1' | 114.8° | 109.5° |
| C2 | C3 | H31 | 107.7° | 109.4° |
| C2 | C3 | H32 | 106.5° | 109.5° |
| C' | C2 | H2 | 106.3° | 109.5° |
| C2 | C' | S' | 115.2° | 109.5° |
| C2 | C' | H'1 | 107.6° | 109.5° |
| C2 | C' | H'2 | 106.3° | 109.5° |
| C1' | C3 | H31 | 107.7° | 109.5° |
| C1' | C3 | H32 | 106.5° | 109.4° |
| C3 | C1' | C2' | 121.5° | 120.0° |
| C3 | C1' | C6' | 120.3° | 120.0° |
| H31 | C3 | H32 | 113.8° | 109.5° |
| C2' | C1' | C6' | 118.2° | 120.0° |
| C1' | C2' | C3' | 121.4° | 120.0° |
| C1' | C2' | H2' | 119.3° | 119.9° |
| C1' | C6' | C5' | 120.9° | 120.0° |
| C1' | C6' | H6' | 119.5° | 119.9° |
| C3' | C2' | H2' | 119.3° | 120.0° |
| C2' | C3' | C4' | 119.4° | 120.0° |
| C2' | C3' | H3' | 120.3° | 120.0° |
| C4' | C3' | H3' | 120.3° | 120.0° |
| C3' | C4' | C5' | 120.5° | 120.0° |
| C3' | C4' | H4' | 119.7° | 120.0° |
| C5' | C4' | H4' | 119.8° | 120.0° |
| C4' | C5' | C6' | 119.6° | 120.0° |
| C4' | C5' | H5' | 120.2° | 120.0° |
| C6' | C5' | H5' | 120.2° | 119.9° |
| C5' | C6' | H6' | 119.6° | 120.1° |
| S' | C' | H'1 | 107.6° | 109.5° |
| S' | C' | H'2 | 106.3° | 109.5° |
| C' | S' | HS' | 109.5° | 103.0° |
| H'1 | C' | H'2 | 114.1° | 109.4° |
| CA | N | H | 119.5° | 120.0° |
| N | CA | C | 111.9° | 109.5° |
| N | CA | CB | 110.3° | 109.5° |
| N | CA | HA | 107.7° | 109.5° |
| CA | N | C1 | 121.1° | 120.0° |
| H | N | C1 | 119.4° | 119.9° |
| C | CA | CB | 110.8° | 109.4° |
| C | CA | HA | 107.2° | 109.5° |
| CA | C | O | 120.7° | 120.0° |
| CA | C | N1 | 115.1° | 120.0° |
| CB | CA | HA | 108.9° | 109.5° |
| CA | CB | HB1 | 109.5° | 109.5° |
| CA | CB | HB2 | 109.5° | 109.4° |
| CA | CB | HB3 | 109.5° | 109.4° |
| O | C | N1 | 123.9° | 120.0° |
| HB1 | CB | HB2 | 109.5° | 109.4° |
| HB1 | CB | HB3 | 109.4° | 109.5° |
| HB2 | CB | HB3 | 109.5° | 109.5° |
| CA1 | N1 | H1 | 119.0° | 120.0° |
| N1 | CA1 | C4 | 117.9° | 109.5° |
| N1 | CA1 | HA2 | 106.7° | 109.4° |
| N1 | CA1 | HA3 | 104.8° | 109.5° |
| CA1 | N1 | C | 122.0° | 120.0° |
| H1 | N1 | C | 119.0° | 120.0° |
| C4 | CA1 | HA2 | 106.8° | 109.5° |
| C4 | CA1 | HA3 | 104.8° | 109.5° |
| CA1 | C4 | O2 | 117.5° | 120.0° |
| CA1 | C4 | N2 | 114.4° | 120.0° |
| HA2 | CA1 | HA3 | 116.3° | 109.5° |
| O2 | C4 | N2 | 122.2° | 120.0° |
| HN1 | N2 | HN2 | 124.6° | 119.9° |
| HN1 | N2 | C4 | 110.9° | 120.1° |
| HN2 | N2 | C4 | 124.5° | 120.0° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| O1 | C1 | C2 | N | 179.5° | 179.7° |
| O1 | C1 | C2 | C3 | 59.1° | 0.0° |
| O1 | C1 | C2 | C' | 65.6° | 120.0° |
| O1 | C1 | C2 | H2 | 176.9° | 120.0° |
| O1 | C1 | N | CA | 0.0° | 0.1° |
| O1 | C1 | N | H | 180.0° | 180.0° |
| C1 | C2 | C3 | C' | 121.1° | 120.0° |
| C1 | C2 | C3 | H2 | 121.6° | 120.0° |
| C1 | C2 | C' | H2 | 121.6° | 120.0° |
| C1 | C2 | C3 | C1' | 88.4° | 67.0° |
| C1 | C2 | C3 | H31 | 151.6° | 173.0° |
| C1 | C2 | C3 | H32 | 29.2° | 53.0° |
| C1 | C2 | C' | S' | 179.5° | 174.3° |
| C1 | C2 | C' | H'1 | 60.6° | 54.3° |
| C1 | C2 | C' | H'2 | 62.1° | 65.7° |
| C2 | C1 | N | CA | 179.4° | 179.8° |
| C2 | C1 | N | H | 0.6° | 0.3° |
| C3 | C2 | C' | H2 | 117.5° | 120.0° |
| C2 | C3 | C1' | H31 | 120.0° | 120.0° |
| C2 | C3 | C1' | H32 | 117.6° | 120.0° |
| C2 | C3 | H31 | H32 | 117.8° | 120.0° |
| C2 | C3 | C1' | C2' | 21.3° | 82.5° |
| C2 | C3 | C1' | C6' | 161.8° | 97.8° |
| C3 | C2 | C' | S' | 58.6° | 65.7° |
| C3 | C2 | C' | H'1 | 178.6° | 174.3° |
| C3 | C2 | C' | H'2 | 58.8° | 54.3° |
| C3 | C2 | C1 | N | 121.5° | 179.7° |
| C' | C2 | C3 | C1' | 150.5° | 173.0° |
| C' | C2 | C3 | H31 | 30.5° | 53.0° |
| C' | C2 | C3 | H32 | 91.9° | 67.0° |
| C2 | C' | S' | H'1 | 120.0° | 120.1° |
| C2 | C' | S' | H'2 | 117.4° | 120.0° |
| C2 | C' | H'1 | H'2 | 117.7° | 120.0° |
| C2 | C' | S' | HS' | 122.7° | 180.0° |
| C' | C2 | C1 | N | 113.8° | 60.3° |
| H2 | C2 | C3 | C1' | 33.2° | 53.0° |
| H2 | C2 | C3 | H31 | 86.7° | 67.0° |
| H2 | C2 | C3 | H32 | 150.8° | 173.0° |
| H2 | C2 | C' | S' | 58.9° | 54.3° |
| H2 | C2 | C' | H'1 | 61.0° | 65.7° |
| H2 | C2 | C' | H'2 | 176.3° | 174.4° |
| H2 | C2 | C1 | N | 3.7° | 59.7° |
| C1' | C3 | H31 | H32 | 117.8° | 120.0° |
| C3 | C1' | C2' | C6' | 176.9° | 179.7° |
| C3 | C1' | C2' | C3' | 176.2° | 180.0° |
| C3 | C1' | C2' | H2' | 3.7° | 0.0° |
| C3 | C1' | C6' | C5' | 176.3° | 179.8° |
| C3 | C1' | C6' | H6' | 3.7° | 0.0° |
| H31 | C3 | C1' | C2' | 98.6° | 37.5° |
| H31 | C3 | C1' | C6' | 78.2° | 142.2° |
| H32 | C3 | C1' | C2' | 138.9° | 157.5° |
| H32 | C3 | C1' | C6' | 44.2° | 22.2° |
| C1' | C2' | C3' | H2' | 180.0° | 180.0° |
| C1' | C2' | C3' | C4' | 0.3° | 0.0° |
| C1' | C2' | C3' | H3' | 179.7° | 180.0° |
| C2' | C1' | C6' | C5' | 0.6° | 0.5° |
| C2' | C1' | C6' | H6' | 179.4° | 179.7° |
| C6' | C1' | C2' | C3' | 0.7° | 0.2° |
| C6' | C1' | C2' | H2' | 179.4° | 179.7° |
| C1' | C6' | C5' | C4' | 0.2° | 0.5° |
| C1' | C6' | C5' | H6' | 180.0° | 179.8° |
| C1' | C6' | C5' | H5' | 179.8° | 179.7° |
| C2' | C3' | C4' | H3' | 180.0° | 180.0° |
| C2' | C3' | C4' | C5' | 0.1° | 0.0° |
| C2' | C3' | C4' | H4' | 179.9° | 179.9° |
| H2' | C2' | C3' | C4' | 179.7° | 180.0° |
| H2' | C2' | C3' | H3' | 0.3° | 0.0° |
| C3' | C4' | C5' | H4' | 180.0° | 180.0° |
| C3' | C4' | C5' | C6' | 0.1° | 0.2° |
| C3' | C4' | C5' | H5' | 179.8° | 180.0° |
| H3' | C3' | C4' | C5' | 179.9° | 180.0° |
| H3' | C3' | C4' | H4' | 0.1° | 0.0° |
| C4' | C5' | C6' | H5' | 180.0° | 179.9° |
| C4' | C5' | C6' | H6' | 179.7° | 179.8° |
| H4' | C4' | C5' | C6' | 179.8° | 179.8° |
| H4' | C4' | C5' | H5' | 0.2° | 0.0° |
| H5' | C5' | C6' | H6' | 0.2° | 0.1° |
| S' | C' | H'1 | H'2 | 117.6° | 120.0° |
| H'1 | C' | S' | HS' | 2.7° | 59.9° |
| H'2 | C' | S' | HS' | 119.9° | 60.0° |
| CA | N | H | C1 | 180.0° | 179.9° |
| N | CA | C | CB | 123.5° | 120.0° |
| N | CA | C | HA | 117.8° | 120.0° |
| N | CA | CB | HA | 118.0° | 120.0° |
| N | CA | C | O | 39.2° | 0.1° |
| N | CA | CB | HB1 | 152.7° | 180.0° |
| N | CA | CB | HB2 | 87.3° | 60.1° |
| N | CA | CB | HB3 | 32.7° | 60.0° |
| N | CA | C | N1 | 145.3° | 180.0° |
| H | N | CA | C | 82.9° | 25.0° |
| H | N | CA | CB | 40.9° | 95.0° |
| H | N | CA | HA | 159.6° | 145.0° |
| C | CA | CB | HA | 117.6° | 120.0° |
| CA | C | O | N1 | 175.1° | 179.9° |
| C | CA | CB | HB1 | 28.3° | 60.0° |
| C | CA | CB | HB2 | 148.3° | 180.0° |
| C | CA | CB | HB3 | 91.7° | 60.0° |
| CA | C | N1 | CA1 | 177.2° | 180.0° |
| CA | C | N1 | H1 | 2.8° | 0.0° |
| C | CA | N | C1 | 97.1° | 155.1° |
| CB | CA | C | O | 84.3° | 120.1° |
| CA | CB | HB1 | HB2 | 120.0° | 119.9° |
| CA | CB | HB1 | HB3 | 120.0° | 120.0° |
| CA | CB | HB2 | HB3 | 120.0° | 120.0° |
| CB | CA | N | C1 | 139.1° | 85.0° |
| CB | CA | C | N1 | 91.2° | 60.0° |
| HA | CA | C | O | 157.1° | 119.9° |
| HA | CA | CB | HB1 | 89.3° | 60.0° |
| HA | CA | CB | HB2 | 30.7° | 60.0° |
| HA | CA | CB | HB3 | 150.7° | 180.0° |
| HA | CA | N | C1 | 20.4° | 35.1° |
| HA | CA | C | N1 | 27.5° | 60.0° |
| O | C | N1 | CA1 | 7.5° | 0.1° |
| O | C | N1 | H1 | 172.5° | 179.9° |
| HB1 | CB | HB2 | HB3 | 120.0° | 120.1° |
| CA1 | N1 | H1 | C | 180.0° | 180.0° |
| N1 | CA1 | C4 | HA2 | 120.0° | 120.0° |
| N1 | CA1 | C4 | HA3 | 116.0° | 120.0° |
| N1 | CA1 | HA2 | HA3 | 116.5° | 120.0° |
| N1 | CA1 | C4 | O2 | 126.4° | 0.0° |
| N1 | CA1 | C4 | N2 | 80.1° | 180.0° |
| H1 | N1 | CA1 | C4 | 96.6° | 0.0° |
| H1 | N1 | CA1 | HA2 | 143.4° | 120.1° |
| H1 | N1 | CA1 | HA3 | 19.5° | 120.0° |
| C4 | CA1 | HA2 | HA3 | 116.6° | 120.0° |
| CA1 | C4 | O2 | N2 | 151.3° | 180.0° |
| CA1 | C4 | N2 | HN1 | 11.6° | 0.0° |
| CA1 | C4 | N2 | HN2 | 168.3° | 180.0° |
| C4 | CA1 | N1 | C | 83.4° | 180.0° |
| HA2 | CA1 | C4 | O2 | 113.6° | 120.0° |
| HA2 | CA1 | N1 | C | 36.6° | 60.0° |
| HA2 | CA1 | C4 | N2 | 39.9° | 60.0° |
| HA3 | CA1 | C4 | O2 | 10.4° | 120.0° |
| HA3 | CA1 | N1 | C | 160.5° | 60.0° |
| HA3 | CA1 | C4 | N2 | 163.9° | 60.0° |
| O2 | C4 | N2 | HN1 | 163.8° | 180.0° |
| O2 | C4 | N2 | HN2 | 16.2° | 0.0° |
| HN1 | N2 | HN2 | C4 | 180.0° | 179.9° |
