S5R
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C2A | C21 | sing | 1.51Å | 1.49Å | |
| N1 | C21 | doub | 1.32Å | 1.36Å | Aromatic |
| N1 | C6 | sing | 1.32Å | 1.35Å | Aromatic |
| C21 | C3 | sing | 1.39Å | 1.47Å | Aromatic |
| C6 | C5 | doub | 1.38Å | 1.40Å | Aromatic |
| C3 | O3 | sing | 1.36Å | 1.34Å | |
| C3 | C4 | doub | 1.39Å | 1.44Å | Aromatic |
| C5 | C4 | sing | 1.38Å | 1.48Å | Aromatic |
| C5 | C5A | sing | 1.51Å | 1.51Å | |
| C4 | C4A | sing | 1.51Å | 1.51Å | |
| O4P | C5A | sing | 1.43Å | 1.46Å | |
| O4P | P | sing | 1.61Å | 1.59Å | |
| O3P | P | doub | 1.48Å | 1.49Å | |
| P | O1P | sing | 1.61Å | 1.49Å | |
| P | O2P | sing | 1.61Å | 1.51Å | |
| C4A | N | sing | 1.47Å | 1.44Å | |
| N | CA | sing | 1.47Å | 1.49Å | |
| OG | CB | sing | 1.43Å | 1.45Å | |
| CB | CA | sing | 1.53Å | 1.53Å | |
| CA | C2 | sing | 1.53Å | 1.52Å | |
| CA | C | sing | 1.51Å | 1.51Å | |
| O | C | doub | 1.21Å | 1.26Å | |
| C | OXT | sing | 1.34Å | 1.25Å | |
| N | H1 | sing | 1.01Å | 1.00Å | |
| C2 | H3 | sing | 1.09Å | 1.10Å | |
| C2 | H4 | sing | 1.09Å | 1.10Å | |
| C2 | H5 | sing | 1.09Å | 1.10Å | |
| CB | H6 | sing | 1.09Å | 1.10Å | |
| CB | H7 | sing | 1.09Å | 1.10Å | |
| OG | H8 | sing | 0.97Å | 0.95Å | |
| OXT | H9 | sing | 0.97Å | 0.95Å | |
| O1P | H10 | sing | 0.97Å | 0.95Å | |
| O2P | H11 | sing | 0.97Å | 0.95Å | |
| C5A | H12 | sing | 1.09Å | 1.10Å | |
| C5A | H13 | sing | 1.09Å | 1.10Å | |
| C6 | H14 | sing | 1.08Å | 1.08Å | |
| C4A | H15 | sing | 1.09Å | 1.10Å | |
| C4A | H16 | sing | 1.09Å | 1.10Å | |
| O3 | H17 | sing | 0.97Å | 0.95Å | |
| C2A | H18 | sing | 1.09Å | 1.10Å | |
| C2A | H19 | sing | 1.09Å | 1.10Å | |
| C2A | H20 | sing | 1.09Å | 1.10Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C2A | C21 | N1 | 120.4° | 119.7° |
| C2A | C21 | C3 | 120.1° | 119.6° |
| C21 | C2A | H18 | 109.5° | 109.4° |
| C21 | C2A | H19 | 109.5° | 109.5° |
| C21 | C2A | H20 | 109.4° | 109.4° |
| C21 | N1 | C6 | 122.3° | 121.8° |
| N1 | C21 | C3 | 119.5° | 120.7° |
| N1 | C6 | C5 | 123.6° | 120.9° |
| N1 | C6 | H14 | 118.2° | 119.5° |
| C21 | C3 | O3 | 118.4° | 120.5° |
| C21 | C3 | C4 | 119.2° | 119.0° |
| C6 | C5 | C4 | 117.7° | 119.2° |
| C6 | C5 | C5A | 120.0° | 120.4° |
| C5 | C6 | H14 | 118.2° | 119.5° |
| O3 | C3 | C4 | 122.3° | 120.5° |
| C3 | O3 | H17 | 109.5° | 114.0° |
| C3 | C4 | C5 | 117.5° | 118.4° |
| C3 | C4 | C4A | 124.4° | 120.8° |
| C4 | C5 | C5A | 121.9° | 120.4° |
| C5 | C4 | C4A | 118.0° | 120.8° |
| C5 | C5A | O4P | 107.3° | 109.5° |
| C5 | C5A | H12 | 110.0° | 109.4° |
| C5 | C5A | H13 | 110.0° | 109.4° |
| C4 | C4A | N | 109.6° | 109.4° |
| C4 | C4A | H15 | 109.4° | 109.5° |
| C4 | C4A | H16 | 109.5° | 109.5° |
| C5A | O4P | P | 122.3° | 123.0° |
| O4P | C5A | H12 | 110.0° | 109.5° |
| O4P | C5A | H13 | 110.0° | 109.5° |
| O4P | P | O3P | 105.2° | 109.5° |
| O4P | P | O1P | 109.5° | 109.5° |
| O4P | P | O2P | 105.1° | 109.4° |
| O3P | P | O1P | 115.3° | 109.5° |
| O3P | P | O2P | 110.5° | 109.5° |
| O1P | P | O2P | 110.6° | 109.5° |
| P | O1P | H10 | 109.5° | 113.9° |
| P | O2P | H11 | 109.5° | 114.0° |
| C4A | N | CA | 118.8° | 111.0° |
| C4A | N | H1 | 107.1° | 111.0° |
| N | C4A | H15 | 109.4° | 109.5° |
| N | C4A | H16 | 109.4° | 109.5° |
| N | CA | CB | 105.2° | 109.4° |
| N | CA | C2 | 114.3° | 109.5° |
| N | CA | C | 106.8° | 109.5° |
| CA | N | H1 | 107.1° | 111.0° |
| OG | CB | CA | 102.4° | 109.5° |
| OG | CB | H6 | 111.2° | 109.5° |
| OG | CB | H7 | 111.2° | 109.5° |
| CB | OG | H8 | 109.5° | 114.0° |
| CB | CA | C2 | 112.3° | 109.5° |
| CB | CA | C | 107.3° | 109.4° |
| CA | CB | H6 | 111.2° | 109.5° |
| CA | CB | H7 | 111.2° | 109.4° |
| C2 | CA | C | 110.4° | 109.5° |
| CA | C2 | H3 | 109.5° | 109.5° |
| CA | C2 | H4 | 109.5° | 109.5° |
| CA | C2 | H5 | 109.5° | 109.5° |
| CA | C | O | 119.6° | 120.0° |
| CA | C | OXT | 119.7° | 120.0° |
| O | C | OXT | 120.6° | 120.0° |
| C | OXT | H9 | 109.5° | 117.0° |
| H3 | C2 | H4 | 109.5° | 109.5° |
| H3 | C2 | H5 | 109.4° | 109.4° |
| H4 | C2 | H5 | 109.5° | 109.5° |
| H6 | CB | H7 | 109.5° | 109.4° |
| H12 | C5A | H13 | 109.5° | 109.6° |
| H15 | C4A | H16 | 109.5° | 109.5° |
| H18 | C2A | H19 | 109.4° | 109.5° |
| H18 | C2A | H20 | 109.5° | 109.5° |
| H19 | C2A | H20 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C2A | C21 | N1 | C3 | 177.8° | 179.7° |
| C2A | C21 | N1 | C6 | 179.1° | 179.7° |
| C2A | C21 | C3 | O3 | 0.1° | 0.3° |
| C2A | C21 | C3 | C4 | 177.3° | 179.7° |
| C21 | C2A | H18 | H19 | 120.0° | 120.0° |
| C21 | C2A | H18 | H20 | 120.0° | 119.9° |
| C21 | C2A | H19 | H20 | 120.0° | 120.0° |
| C21 | N1 | C6 | C5 | 1.0° | 0.1° |
| N1 | C21 | C3 | O3 | 177.9° | 180.0° |
| N1 | C21 | C3 | C4 | 0.5° | 0.0° |
| C21 | N1 | C6 | H14 | 179.0° | 180.0° |
| N1 | C21 | C2A | H18 | 0.0° | 89.8° |
| N1 | C21 | C2A | H19 | 120.0° | 30.2° |
| N1 | C21 | C2A | H20 | 120.0° | 150.3° |
| C6 | N1 | C21 | C3 | 1.3° | 0.0° |
| N1 | C6 | C5 | H14 | 180.0° | 180.0° |
| N1 | C6 | C5 | C4 | 4.9° | 0.1° |
| N1 | C6 | C5 | C5A | 177.9° | 180.0° |
| C21 | C3 | O3 | C4 | 177.3° | 180.0° |
| C21 | C3 | C4 | C5 | 4.3° | 0.0° |
| C21 | C3 | C4 | C4A | 179.9° | 180.0° |
| C21 | C3 | O3 | H17 | 180.0° | 89.9° |
| C3 | C21 | C2A | H18 | 177.8° | 90.0° |
| C3 | C21 | C2A | H19 | 62.2° | 150.0° |
| C3 | C21 | C2A | H20 | 57.8° | 30.0° |
| C6 | C5 | C4 | C3 | 6.4° | 0.1° |
| C6 | C5 | C4 | C5A | 172.8° | 179.9° |
| C6 | C5 | C4 | C4A | 177.6° | 180.0° |
| C6 | C5 | C5A | O4P | 106.9° | 0.0° |
| C6 | C5 | C5A | H12 | 12.7° | 120.0° |
| C6 | C5 | C5A | H13 | 133.4° | 119.9° |
| O3 | C3 | C4 | C5 | 178.4° | 180.0° |
| O3 | C3 | C4 | C4A | 2.6° | 0.0° |
| C3 | C4 | C5 | C4A | 176.0° | 179.9° |
| C3 | C4 | C5 | C5A | 179.2° | 180.0° |
| C3 | C4 | C4A | N | 6.8° | 90.0° |
| C3 | C4 | C4A | H15 | 113.2° | 150.0° |
| C3 | C4 | C4A | H16 | 126.8° | 30.0° |
| C4 | C3 | O3 | H17 | 2.7° | 90.1° |
| C4 | C5 | C5A | O4P | 80.4° | 180.0° |
| C5 | C4 | C4A | N | 177.5° | 90.1° |
| C4 | C5 | C5A | H12 | 159.9° | 60.1° |
| C4 | C5 | C5A | H13 | 39.2° | 60.0° |
| C4 | C5 | C6 | H14 | 175.1° | 180.0° |
| C5 | C4 | C4A | H15 | 62.5° | 29.9° |
| C5 | C4 | C4A | H16 | 57.5° | 150.0° |
| C5A | C5 | C4 | C4A | 4.8° | 0.1° |
| C5 | C5A | O4P | H12 | 119.7° | 119.9° |
| C5 | C5A | O4P | H13 | 119.7° | 120.0° |
| C5 | C5A | O4P | P | 147.3° | 180.0° |
| C5 | C5A | H12 | H13 | 121.0° | 120.0° |
| C5A | C5 | C6 | H14 | 2.1° | 0.0° |
| C4 | C4A | N | H15 | 120.0° | 120.0° |
| C4 | C4A | N | H16 | 120.0° | 120.0° |
| C4 | C4A | N | CA | 174.7° | 180.0° |
| C4 | C4A | N | H1 | 53.3° | 56.0° |
| C4 | C4A | H15 | H16 | 120.0° | 120.0° |
| C5A | O4P | P | O3P | 170.2° | 55.0° |
| C5A | O4P | P | O1P | 45.8° | 65.0° |
| C5A | O4P | P | O2P | 73.1° | 175.0° |
| O4P | C5A | H12 | H13 | 121.0° | 120.0° |
| O4P | P | O3P | O1P | 120.8° | 120.0° |
| O4P | P | O3P | O2P | 113.0° | 119.9° |
| O4P | P | O1P | O2P | 115.4° | 120.0° |
| O4P | P | O1P | H10 | 118.4° | 60.0° |
| O4P | P | O2P | H11 | 113.0° | 180.0° |
| P | O4P | C5A | H12 | 93.0° | 60.1° |
| P | O4P | C5A | H13 | 27.6° | 60.1° |
| O3P | P | O1P | O2P | 126.2° | 120.0° |
| O3P | P | O1P | H10 | 0.0° | 180.0° |
| O3P | P | O2P | H11 | 0.0° | 60.0° |
| O1P | P | O2P | H11 | 128.9° | 60.0° |
| O2P | P | O1P | H10 | 126.2° | 60.0° |
| C4A | N | CA | H1 | 121.4° | 123.9° |
| C4A | N | CA | CB | 134.0° | 60.1° |
| C4A | N | CA | C2 | 10.3° | 60.0° |
| C4A | N | CA | C | 112.1° | 180.0° |
| N | C4A | H15 | H16 | 119.9° | 120.0° |
| N | CA | CB | OG | 45.0° | 55.0° |
| N | CA | CB | C2 | 125.0° | 120.0° |
| N | CA | CB | C | 113.5° | 119.9° |
| N | CA | C2 | C | 120.5° | 120.0° |
| N | CA | C | O | 9.3° | 145.0° |
| N | CA | C | OXT | 167.7° | 35.0° |
| N | CA | C2 | H3 | 180.0° | 60.0° |
| N | CA | C2 | H4 | 60.0° | 180.0° |
| N | CA | C2 | H5 | 60.0° | 60.0° |
| N | CA | CB | H6 | 163.9° | 65.1° |
| N | CA | CB | H7 | 73.8° | 175.0° |
| CA | N | C4A | H15 | 65.3° | 60.0° |
| CA | N | C4A | H16 | 54.7° | 60.1° |
| OG | CB | CA | H6 | 118.8° | 120.1° |
| OG | CB | CA | H7 | 118.8° | 120.0° |
| OG | CB | CA | C2 | 170.0° | 175.0° |
| OG | CB | CA | C | 68.5° | 65.0° |
| OG | CB | H6 | H7 | 123.3° | 120.0° |
| CB | CA | C2 | C | 119.7° | 120.0° |
| CB | CA | C | O | 121.7° | 25.1° |
| CB | CA | C | OXT | 55.3° | 155.0° |
| CB | CA | N | H1 | 104.6° | 176.0° |
| CB | CA | C2 | H3 | 60.2° | 180.0° |
| CB | CA | C2 | H4 | 59.8° | 60.0° |
| CB | CA | C2 | H5 | 179.8° | 60.0° |
| CA | CB | H6 | H7 | 123.3° | 119.9° |
| CA | CB | OG | H8 | 180.0° | 180.0° |
| C2 | CA | C | O | 115.6° | 95.0° |
| C2 | CA | C | OXT | 67.4° | 85.0° |
| C2 | CA | N | H1 | 131.7° | 64.0° |
| CA | C2 | H3 | H4 | 120.0° | 120.0° |
| CA | C2 | H3 | H5 | 120.0° | 120.0° |
| CA | C2 | H4 | H5 | 120.0° | 120.0° |
| C2 | CA | CB | H6 | 71.1° | 55.0° |
| C2 | CA | CB | H7 | 51.2° | 65.0° |
| CA | C | O | OXT | 176.9° | 180.0° |
| C | CA | N | H1 | 9.2° | 56.1° |
| C | CA | C2 | H3 | 59.5° | 60.1° |
| C | CA | C2 | H4 | 179.5° | 60.0° |
| C | CA | C2 | H5 | 60.5° | 180.0° |
| C | CA | CB | H6 | 50.4° | 175.0° |
| C | CA | CB | H7 | 172.7° | 55.1° |
| CA | C | OXT | H9 | 177.0° | 180.0° |
| O | C | OXT | H9 | 0.0° | 0.0° |
| H1 | N | C4A | H15 | 173.3° | 64.0° |
| H1 | N | C4A | H16 | 66.7° | 176.0° |
| H3 | C2 | H4 | H5 | 120.0° | 120.0° |
| H6 | CB | OG | H8 | 61.1° | 60.0° |
| H7 | CB | OG | H8 | 61.2° | 60.0° |
| H18 | C2A | H19 | H20 | 120.0° | 120.1° |
