1C3
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C9 | O2 | sing | 1.43Å | 1.43Å | |
| O2 | C8 | sing | 1.36Å | 1.39Å | |
| O20 | C10 | sing | 1.43Å | 1.43Å | |
| O20 | C1 | sing | 1.36Å | 1.37Å | |
| C8 | C1 | doub | 1.39Å | 1.39Å | Aromatic |
| C8 | C6 | sing | 1.39Å | 1.38Å | Aromatic |
| O1 | C6 | sing | 1.36Å | 1.37Å | |
| O1 | C7 | sing | 1.43Å | 1.43Å | |
| C1 | C2 | sing | 1.39Å | 1.38Å | Aromatic |
| C6 | C5 | doub | 1.39Å | 1.38Å | Aromatic |
| C2 | C3 | doub | 1.38Å | 1.39Å | Aromatic |
| C5 | C3 | sing | 1.38Å | 1.39Å | Aromatic |
| O | C | doub | 1.21Å | 1.23Å | |
| C3 | C4 | sing | 1.51Å | 1.51Å | |
| C | CA | sing | 1.51Å | 1.53Å | |
| C4 | N | sing | 1.47Å | 1.50Å | |
| CA | N | sing | 1.49Å | 1.47Å | |
| CA | CB | sing | 1.55Å | 1.53Å | |
| N | CD | sing | 1.48Å | 1.47Å | |
| CB | CG | sing | 1.55Å | 1.51Å | |
| CD | CG | sing | 1.54Å | 1.51Å | |
| C2 | H1 | sing | 1.08Å | 1.08Å | |
| C4 | H17 | sing | 1.09Å | 1.10Å | |
| C4 | H3 | sing | 1.09Å | 1.10Å | |
| C5 | H4 | sing | 1.08Å | 1.08Å | |
| C9 | H5 | sing | 1.09Å | 1.10Å | |
| C9 | H6 | sing | 1.09Å | 1.10Å | |
| C9 | H7 | sing | 1.09Å | 1.10Å | |
| C10 | H8 | sing | 1.09Å | 1.10Å | |
| C10 | H9 | sing | 1.09Å | 1.10Å | |
| C10 | H10 | sing | 1.09Å | 1.10Å | |
| C7 | H11 | sing | 1.09Å | 1.10Å | |
| C7 | H12 | sing | 1.09Å | 1.10Å | |
| C7 | H13 | sing | 1.09Å | 1.10Å | |
| CD | H15 | sing | 1.09Å | 1.10Å | |
| CD | H16 | sing | 1.09Å | 1.10Å | |
| CA | HA | sing | 1.09Å | 1.10Å | |
| CB | H18 | sing | 1.09Å | 1.10Å | |
| CB | H19 | sing | 1.09Å | 1.10Å | |
| CG | H20 | sing | 1.09Å | 1.10Å | |
| CG | H21 | sing | 1.09Å | 1.10Å | |
| C | OXT | sing | 1.34Å | 21.08Å | |
| OXT | HXT | sing | 0.97Å | 0.00Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C9 | O2 | C8 | 115.5° | 117.0° |
| O2 | C9 | H5 | 109.5° | 109.5° |
| O2 | C9 | H6 | 109.5° | 109.5° |
| O2 | C9 | H7 | 109.4° | 109.5° |
| O2 | C8 | C1 | 120.9° | 120.1° |
| O2 | C8 | C6 | 120.5° | 120.1° |
| C10 | O20 | C1 | 117.4° | 117.0° |
| O20 | C10 | H8 | 109.5° | 109.4° |
| O20 | C10 | H9 | 109.5° | 109.5° |
| O20 | C10 | H10 | 109.5° | 109.4° |
| O20 | C1 | C8 | 116.1° | 120.1° |
| O20 | C1 | C2 | 124.4° | 120.0° |
| C1 | C8 | C6 | 118.6° | 119.8° |
| C8 | C1 | C2 | 119.5° | 119.9° |
| C8 | C6 | O1 | 116.0° | 120.0° |
| C8 | C6 | C5 | 119.4° | 119.9° |
| C6 | O1 | C7 | 117.3° | 117.0° |
| O1 | C6 | C5 | 124.6° | 120.1° |
| O1 | C7 | H11 | 109.5° | 109.4° |
| O1 | C7 | H12 | 109.5° | 109.5° |
| O1 | C7 | H13 | 109.5° | 109.5° |
| C1 | C2 | C3 | 119.7° | 120.1° |
| C1 | C2 | H1 | 120.2° | 120.0° |
| C6 | C5 | C3 | 119.7° | 120.1° |
| C6 | C5 | H4 | 120.2° | 119.9° |
| C2 | C3 | C5 | 118.3° | 120.2° |
| C2 | C3 | C4 | 120.9° | 119.9° |
| C3 | C2 | H1 | 120.1° | 120.0° |
| C5 | C3 | C4 | 120.8° | 119.9° |
| C3 | C5 | H4 | 120.2° | 120.0° |
| O | C | CA | 121.1° | 120.0° |
| O | C | OXT | 25.9° | 120.1° |
| C3 | C4 | N | 133.2° | 109.4° |
| C3 | C4 | H17 | 103.2° | 109.5° |
| C3 | C4 | H3 | 103.2° | 109.5° |
| C | CA | N | 113.4° | 110.6° |
| C | CA | CB | 112.7° | 110.7° |
| C | CA | HA | 108.9° | 110.7° |
| CA | C | OXT | 146.9° | 120.0° |
| C4 | N | CA | 111.4° | 110.9° |
| C4 | N | CD | 129.0° | 111.0° |
| N | C4 | H17 | 103.3° | 109.5° |
| N | C4 | H3 | 103.3° | 109.5° |
| N | CA | CB | 103.0° | 103.2° |
| CA | N | CD | 111.0° | 105.8° |
| N | CA | HA | 109.7° | 110.7° |
| CA | CB | CG | 103.0° | 102.9° |
| CB | CA | HA | 108.9° | 110.7° |
| CA | CB | H18 | 111.1° | 110.8° |
| CA | CB | H19 | 111.1° | 110.7° |
| N | CD | CG | 102.3° | 107.0° |
| N | CD | H15 | 111.2° | 110.0° |
| N | CD | H16 | 111.2° | 109.9° |
| CB | CG | CD | 101.7° | 105.1° |
| CG | CB | H18 | 111.1° | 110.7° |
| CG | CB | H19 | 111.1° | 110.7° |
| CB | CG | H20 | 111.4° | 110.3° |
| CB | CG | H21 | 111.3° | 110.3° |
| CG | CD | H15 | 111.2° | 109.9° |
| CG | CD | H16 | 111.2° | 109.9° |
| CD | CG | H20 | 111.4° | 110.3° |
| CD | CG | H21 | 111.4° | 110.3° |
| H17 | C4 | H3 | 109.5° | 109.5° |
| H5 | C9 | H6 | 109.5° | 109.4° |
| H5 | C9 | H7 | 109.5° | 109.5° |
| H6 | C9 | H7 | 109.5° | 109.5° |
| H8 | C10 | H9 | 109.5° | 109.5° |
| H8 | C10 | H10 | 109.4° | 109.5° |
| H9 | C10 | H10 | 109.4° | 109.5° |
| H11 | C7 | H12 | 109.4° | 109.5° |
| H11 | C7 | H13 | 109.5° | 109.5° |
| H12 | C7 | H13 | 109.5° | 109.5° |
| H15 | CD | H16 | 109.5° | 110.0° |
| H18 | CB | H19 | 109.5° | 110.7° |
| H20 | CG | H21 | 109.5° | 110.4° |
| C | OXT | HXT | 90.0° | 116.9° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C9 | O2 | C8 | C1 | 97.1° | 90.0° |
| C9 | O2 | C8 | C6 | 83.4° | 90.6° |
| O2 | C9 | H5 | H6 | 120.0° | 120.0° |
| O2 | C9 | H5 | H7 | 120.0° | 120.0° |
| O2 | C9 | H6 | H7 | 120.0° | 120.0° |
| O2 | C8 | C1 | O20 | 19.8° | 0.1° |
| O2 | C8 | C1 | C6 | 179.5° | 179.5° |
| O2 | C8 | C6 | O1 | 22.1° | 0.2° |
| O2 | C8 | C1 | C2 | 161.5° | 180.0° |
| O2 | C8 | C6 | C5 | 159.3° | 179.7° |
| C8 | O2 | C9 | H5 | 180.0° | 60.0° |
| C8 | O2 | C9 | H6 | 60.0° | 59.9° |
| C8 | O2 | C9 | H7 | 60.0° | 180.0° |
| C10 | O20 | C1 | C8 | 174.6° | 179.9° |
| C10 | O20 | C1 | C2 | 4.0° | 0.0° |
| O20 | C10 | H8 | H9 | 120.0° | 120.0° |
| O20 | C10 | H8 | H10 | 120.0° | 119.9° |
| O20 | C10 | H9 | H10 | 120.0° | 120.0° |
| O20 | C1 | C8 | C2 | 178.7° | 179.9° |
| O20 | C1 | C8 | C6 | 160.7° | 179.4° |
| O20 | C1 | C2 | C3 | 163.0° | 180.0° |
| O20 | C1 | C2 | H1 | 17.0° | 0.3° |
| C1 | O20 | C10 | H8 | 180.0° | 180.0° |
| C1 | O20 | C10 | H9 | 60.0° | 60.0° |
| C1 | O20 | C10 | H10 | 60.0° | 60.1° |
| C1 | C8 | C6 | O1 | 158.4° | 179.7° |
| C1 | C8 | C6 | C5 | 20.3° | 0.8° |
| C8 | C1 | C2 | C3 | 15.6° | 0.1° |
| C8 | C1 | C2 | H1 | 164.4° | 179.7° |
| C8 | C6 | O1 | C5 | 178.6° | 179.5° |
| C8 | C6 | O1 | C7 | 165.0° | 179.4° |
| C6 | C8 | C1 | C2 | 18.0° | 0.5° |
| C8 | C6 | C5 | C3 | 20.1° | 0.5° |
| C8 | C6 | C5 | H4 | 159.9° | 179.4° |
| O1 | C6 | C5 | C3 | 158.4° | 180.0° |
| O1 | C6 | C5 | H4 | 21.6° | 0.1° |
| C6 | O1 | C7 | H11 | 180.0° | 60.0° |
| C6 | O1 | C7 | H12 | 60.0° | 60.0° |
| C6 | O1 | C7 | H13 | 60.0° | 180.0° |
| C7 | O1 | C6 | C5 | 13.6° | 0.0° |
| O1 | C7 | H11 | H12 | 120.0° | 120.0° |
| O1 | C7 | H11 | H13 | 120.0° | 120.0° |
| O1 | C7 | H12 | H13 | 120.0° | 120.0° |
| C1 | C2 | C3 | H1 | 180.0° | 179.7° |
| C1 | C2 | C3 | C5 | 15.0° | 0.4° |
| C1 | C2 | C3 | C4 | 165.1° | 179.7° |
| C6 | C5 | C3 | C2 | 17.3° | 0.1° |
| C6 | C5 | C3 | H4 | 180.0° | 179.9° |
| C6 | C5 | C3 | C4 | 162.9° | 180.0° |
| C2 | C3 | C5 | C4 | 179.9° | 180.0° |
| C2 | C3 | C4 | N | 54.1° | 90.0° |
| C2 | C3 | C4 | H17 | 177.1° | 150.0° |
| C2 | C3 | C4 | H3 | 68.8° | 30.0° |
| C2 | C3 | C5 | H4 | 162.7° | 180.0° |
| C5 | C3 | C4 | N | 126.0° | 90.0° |
| C5 | C3 | C2 | H1 | 165.0° | 180.0° |
| C5 | C3 | C4 | H17 | 3.0° | 30.0° |
| C5 | C3 | C4 | H3 | 111.0° | 150.1° |
| O | C | CA | OXT | 3.6° | 180.0° |
| O | C | CA | N | 43.6° | 0.1° |
| O | C | CA | CB | 73.0° | 113.8° |
| O | C | CA | HA | 166.1° | 123.1° |
| O | C | OXT | HXT | 90.0° | 0.0° |
| C3 | C4 | N | H17 | 123.0° | 120.0° |
| C3 | C4 | N | H3 | 123.0° | 120.0° |
| C3 | C4 | N | CA | 69.6° | 172.7° |
| C3 | C4 | N | CD | 146.0° | 69.9° |
| C4 | C3 | C2 | H1 | 14.9° | 0.0° |
| C3 | C4 | H17 | H3 | 109.5° | 120.0° |
| C4 | C3 | C5 | H4 | 17.1° | 0.1° |
| C | CA | N | C4 | 92.5° | 81.9° |
| C | CA | N | CB | 122.1° | 118.4° |
| C | CA | N | HA | 122.0° | 123.1° |
| C | CA | CB | HA | 120.9° | 123.2° |
| C | CA | N | CD | 116.5° | 157.7° |
| C | CA | CB | CG | 92.6° | 155.8° |
| C | CA | CB | H18 | 26.3° | 37.4° |
| C | CA | CB | H19 | 148.5° | 85.8° |
| CA | C | OXT | HXT | 90.0° | 180.0° |
| C4 | N | CA | CD | 151.0° | 120.4° |
| C4 | N | CA | CB | 145.4° | 159.7° |
| C4 | N | CD | CG | 165.4° | 145.8° |
| N | C4 | H17 | H3 | 109.5° | 120.0° |
| C4 | N | CD | H15 | 46.6° | 26.4° |
| C4 | N | CD | H16 | 75.7° | 94.9° |
| C4 | N | CA | HA | 29.6° | 41.3° |
| N | CA | CB | HA | 116.4° | 118.5° |
| N | CA | CB | CG | 30.0° | 37.5° |
| CA | N | CD | CG | 20.9° | 25.4° |
| CA | N | C4 | H17 | 53.4° | 52.8° |
| CA | N | C4 | H3 | 167.5° | 67.3° |
| CA | N | CD | H15 | 97.9° | 94.0° |
| CA | N | CD | H16 | 139.7° | 144.7° |
| N | CA | CB | H18 | 149.0° | 81.0° |
| N | CA | CB | H19 | 88.9° | 155.8° |
| N | CA | C | OXT | 47.2° | 180.0° |
| CB | CA | N | CD | 5.6° | 39.3° |
| CA | CB | CG | H18 | 119.0° | 118.4° |
| CA | CB | CG | H19 | 118.9° | 118.3° |
| CA | CB | CG | CD | 43.0° | 22.0° |
| CA | CB | H18 | H19 | 123.0° | 123.2° |
| CA | CB | CG | H20 | 75.7° | 96.9° |
| CA | CB | CG | H21 | 161.8° | 140.9° |
| CB | CA | C | OXT | 69.4° | 66.2° |
| N | CD | CG | CB | 38.9° | 1.3° |
| N | CD | CG | H15 | 118.8° | 119.4° |
| N | CD | CG | H16 | 118.8° | 119.3° |
| CD | N | C4 | H17 | 91.0° | 170.1° |
| CD | N | C4 | H3 | 23.1° | 50.1° |
| N | CD | H15 | H16 | 123.3° | 121.2° |
| CD | N | CA | HA | 121.4° | 79.2° |
| N | CD | CG | H20 | 79.8° | 120.2° |
| N | CD | CG | H21 | 157.6° | 117.6° |
| CB | CG | CD | H20 | 118.7° | 118.9° |
| CB | CG | CD | H21 | 118.7° | 118.9° |
| CB | CG | CD | H15 | 79.9° | 118.2° |
| CB | CG | CD | H16 | 157.7° | 120.6° |
| CG | CB | CA | HA | 146.5° | 81.0° |
| CG | CB | H18 | H19 | 123.0° | 123.2° |
| CB | CG | H20 | H21 | 123.6° | 122.1° |
| CG | CD | H15 | H16 | 123.3° | 121.2° |
| CD | CG | CB | H18 | 162.0° | 96.5° |
| CD | CG | CB | H19 | 75.9° | 140.3° |
| CD | CG | H20 | H21 | 123.6° | 122.2° |
| H5 | C9 | H6 | H7 | 120.0° | 120.0° |
| H8 | C10 | H9 | H10 | 120.0° | 120.0° |
| H11 | C7 | H12 | H13 | 120.0° | 120.0° |
| H15 | CD | CG | H20 | 161.3° | 0.7° |
| H15 | CD | CG | H21 | 38.8° | 123.0° |
| H16 | CD | CG | H20 | 39.0° | 120.5° |
| H16 | CD | CG | H21 | 83.5° | 1.7° |
| HA | CA | CB | H18 | 94.6° | 160.6° |
| HA | CA | CB | H19 | 27.5° | 37.3° |
| HA | CA | C | OXT | 169.7° | 56.9° |
| H18 | CB | CG | H20 | 43.3° | 144.6° |
| H18 | CB | CG | H21 | 79.3° | 22.5° |
| H19 | CB | CG | H20 | 165.3° | 21.4° |
| H19 | CB | CG | H21 | 42.8° | 100.8° |
