8DM
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| N4 | C4 | sing | 1.39Å | 1.37Å | |
| C3 | C4 | doub | 1.39Å | 1.41Å | Aromatic |
| C3 | C2 | sing | 1.38Å | 1.38Å | Aromatic |
| C4 | C5 | sing | 1.39Å | 1.41Å | Aromatic |
| C2 | C1 | doub | 1.40Å | 1.40Å | Aromatic |
| C5 | C6 | doub | 1.38Å | 1.39Å | Aromatic |
| C1 | C6 | sing | 1.40Å | 1.40Å | Aromatic |
| C1 | C | sing | 1.48Å | 1.49Å | |
| O | C | doub | 1.22Å | 1.26Å | |
| C | N | sing | 1.35Å | 1.37Å | |
| CG | CD | sing | 1.51Å | 1.52Å | |
| CG | CB | sing | 1.53Å | 1.51Å | |
| N | CA | sing | 1.46Å | 1.47Å | |
| OE2 | CD | doub | 1.21Å | 1.26Å | |
| CD | OE1 | sing | 1.34Å | 1.26Å | |
| CB | CA | sing | 1.53Å | 1.54Å | |
| CA | CT | sing | 1.51Å | 1.52Å | |
| CT | O1 | doub | 1.21Å | 1.23Å | |
| CT | O2 | sing | 1.34Å | 1.24Å | |
| C2 | H1 | sing | 1.08Å | 1.08Å | |
| C6 | H2 | sing | 1.08Å | 1.08Å | |
| C5 | H3 | sing | 1.08Å | 1.08Å | |
| C3 | H4 | sing | 1.08Å | 1.08Å | |
| N4 | H5 | sing | 0.97Å | 1.00Å | |
| N4 | H6 | sing | 0.97Å | 1.00Å | |
| N | H7 | sing | 0.97Å | 1.00Å | |
| CA | H8 | sing | 1.09Å | 1.10Å | |
| O2 | H9 | sing | 0.97Å | 0.95Å | |
| CB | H10 | sing | 1.09Å | 1.10Å | |
| CB | H11 | sing | 1.09Å | 1.10Å | |
| CG | H12 | sing | 1.09Å | 1.10Å | |
| CG | H13 | sing | 1.09Å | 1.10Å | |
| OE1 | H14 | sing | 0.97Å | 0.95Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| N4 | C4 | C3 | 121.6° | 119.9° |
| N4 | C4 | C5 | 121.2° | 119.9° |
| C4 | N4 | H5 | 109.5° | 120.0° |
| C4 | N4 | H6 | 109.5° | 120.0° |
| C4 | C3 | C2 | 120.4° | 120.0° |
| C3 | C4 | C5 | 117.2° | 120.2° |
| C4 | C3 | H4 | 119.8° | 120.0° |
| C3 | C2 | C1 | 122.2° | 120.0° |
| C3 | C2 | H1 | 118.9° | 120.0° |
| C2 | C3 | H4 | 119.8° | 120.0° |
| C4 | C5 | C6 | 121.9° | 120.0° |
| C4 | C5 | H3 | 119.0° | 120.0° |
| C2 | C1 | C6 | 117.4° | 119.8° |
| C2 | C1 | C | 116.8° | 120.1° |
| C1 | C2 | H1 | 118.9° | 120.1° |
| C5 | C6 | C1 | 120.7° | 120.0° |
| C5 | C6 | H2 | 119.7° | 120.0° |
| C6 | C5 | H3 | 119.0° | 120.0° |
| C6 | C1 | C | 125.7° | 120.1° |
| C1 | C6 | H2 | 119.7° | 120.0° |
| C1 | C | O | 121.1° | 120.0° |
| C1 | C | N | 115.9° | 120.0° |
| O | C | N | 122.7° | 120.0° |
| C | N | CA | 126.9° | 120.0° |
| C | N | H7 | 116.6° | 120.0° |
| CD | CG | CB | 107.5° | 109.5° |
| CG | CD | OE2 | 118.3° | 120.0° |
| CG | CD | OE1 | 118.7° | 120.0° |
| CD | CG | H12 | 110.0° | 109.4° |
| CD | CG | H13 | 110.0° | 109.5° |
| CG | CB | CA | 119.0° | 109.5° |
| CG | CB | H10 | 107.0° | 109.4° |
| CG | CB | H11 | 107.0° | 109.4° |
| CB | CG | H12 | 110.0° | 109.4° |
| CB | CG | H13 | 110.0° | 109.5° |
| N | CA | CB | 111.4° | 109.5° |
| N | CA | CT | 106.6° | 109.5° |
| CA | N | H7 | 116.5° | 120.0° |
| N | CA | H8 | 111.2° | 109.5° |
| OE2 | CD | OE1 | 123.0° | 120.0° |
| CD | OE1 | H14 | 109.5° | 117.0° |
| CB | CA | CT | 106.9° | 109.5° |
| CB | CA | H8 | 110.2° | 109.5° |
| CA | CB | H10 | 107.0° | 109.5° |
| CA | CB | H11 | 107.1° | 109.5° |
| CA | CT | O1 | 120.4° | 120.0° |
| CA | CT | O2 | 122.2° | 120.0° |
| CT | CA | H8 | 110.4° | 109.5° |
| O1 | CT | O2 | 117.3° | 120.0° |
| CT | O2 | H9 | 109.5° | 117.0° |
| H5 | N4 | H6 | 109.5° | 120.0° |
| H10 | CB | H11 | 109.5° | 109.5° |
| H12 | CG | H13 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| N4 | C4 | C3 | C5 | 179.9° | 179.8° |
| N4 | C4 | C3 | C2 | 179.2° | 179.7° |
| N4 | C4 | C5 | C6 | 178.8° | 179.8° |
| N4 | C4 | C5 | H3 | 1.2° | 0.2° |
| N4 | C4 | C3 | H4 | 0.9° | 0.3° |
| C4 | N4 | H5 | H6 | 120.0° | 179.9° |
| C4 | C3 | C2 | H4 | 180.0° | 180.0° |
| C4 | C3 | C2 | C1 | 1.7° | 0.0° |
| C3 | C4 | C5 | C6 | 1.1° | 0.0° |
| C4 | C3 | C2 | H1 | 178.3° | 180.0° |
| C3 | C4 | C5 | H3 | 178.9° | 180.0° |
| C3 | C4 | N4 | H5 | 180.0° | 179.7° |
| C3 | C4 | N4 | H6 | 60.0° | 0.2° |
| C2 | C3 | C4 | C5 | 0.8° | 0.0° |
| C3 | C2 | C1 | H1 | 180.0° | 180.0° |
| C3 | C2 | C1 | C6 | 2.9° | 0.0° |
| C3 | C2 | C1 | C | 179.2° | 180.0° |
| C4 | C5 | C6 | H3 | 180.0° | 180.0° |
| C4 | C5 | C6 | C1 | 2.4° | 0.1° |
| C4 | C5 | C6 | H2 | 177.5° | 180.0° |
| C5 | C4 | C3 | H4 | 179.2° | 180.0° |
| C5 | C4 | N4 | H5 | 0.1° | 0.1° |
| C5 | C4 | N4 | H6 | 120.1° | 180.0° |
| C2 | C1 | C6 | C5 | 3.2° | 0.1° |
| C2 | C1 | C6 | C | 175.9° | 180.0° |
| C2 | C1 | C | O | 10.4° | 0.0° |
| C2 | C1 | C | N | 164.5° | 180.0° |
| C2 | C1 | C6 | H2 | 176.8° | 180.0° |
| C1 | C2 | C3 | H4 | 178.3° | 180.0° |
| C5 | C6 | C1 | H2 | 180.0° | 179.9° |
| C5 | C6 | C1 | C | 179.1° | 179.9° |
| C6 | C1 | C | O | 165.5° | 180.0° |
| C6 | C1 | C | N | 19.6° | 0.0° |
| C6 | C1 | C2 | H1 | 177.1° | 179.9° |
| C1 | C6 | C5 | H3 | 177.6° | 179.9° |
| C1 | C | O | N | 174.6° | 180.0° |
| C1 | C | N | CA | 175.9° | 180.0° |
| C | C1 | C2 | H1 | 0.8° | 0.1° |
| C | C1 | C6 | H2 | 0.9° | 0.0° |
| C1 | C | N | H7 | 4.1° | 0.0° |
| O | C | N | CA | 9.2° | 0.0° |
| O | C | N | H7 | 170.8° | 180.0° |
| C | N | CA | H7 | 180.0° | 180.0° |
| C | N | CA | CB | 108.3° | 155.0° |
| C | N | CA | CT | 135.4° | 85.0° |
| C | N | CA | H8 | 15.0° | 35.0° |
| CD | CG | CB | H12 | 119.7° | 120.0° |
| CD | CG | CB | H13 | 119.7° | 120.0° |
| CG | CD | OE2 | OE1 | 178.7° | 180.0° |
| CD | CG | CB | CA | 134.3° | 180.0° |
| CD | CG | CB | H10 | 13.0° | 60.0° |
| CD | CG | CB | H11 | 104.3° | 59.9° |
| CD | CG | H12 | H13 | 120.9° | 120.0° |
| CG | CD | OE1 | H14 | 178.7° | 179.9° |
| CG | CB | CA | N | 108.0° | 65.0° |
| CB | CG | CD | OE2 | 68.9° | 0.0° |
| CB | CG | CD | OE1 | 109.8° | 180.0° |
| CG | CB | CA | H10 | 121.3° | 120.0° |
| CG | CB | CA | H11 | 121.4° | 120.0° |
| CG | CB | CA | CT | 135.9° | 175.0° |
| CG | CB | CA | H8 | 15.9° | 55.0° |
| CG | CB | H10 | H11 | 115.7° | 119.9° |
| CB | CG | H12 | H13 | 120.9° | 120.0° |
| N | CA | CB | CT | 116.1° | 120.0° |
| N | CA | CB | H8 | 123.9° | 120.0° |
| N | CA | CT | H8 | 120.9° | 120.0° |
| N | CA | CT | O1 | 27.4° | 0.1° |
| N | CA | CT | O2 | 155.9° | 180.0° |
| N | CA | CB | H10 | 130.6° | 55.0° |
| N | CA | CB | H11 | 13.3° | 175.0° |
| OE2 | CD | CG | H12 | 50.8° | 120.0° |
| OE2 | CD | CG | H13 | 171.4° | 120.0° |
| OE2 | CD | OE1 | H14 | 0.0° | 0.1° |
| OE1 | CD | CG | H12 | 130.5° | 60.0° |
| OE1 | CD | CG | H13 | 9.9° | 60.0° |
| CB | CA | CT | H8 | 119.8° | 120.0° |
| CB | CA | CT | O1 | 91.8° | 120.0° |
| CB | CA | CT | O2 | 84.9° | 59.9° |
| CB | CA | N | H7 | 71.6° | 25.0° |
| CA | CB | H10 | H11 | 115.7° | 120.1° |
| CA | CB | CG | H12 | 106.0° | 60.0° |
| CA | CB | CG | H13 | 14.6° | 60.0° |
| CA | CT | O1 | O2 | 176.8° | 179.9° |
| CT | CA | N | H7 | 44.6° | 95.0° |
| CA | CT | O2 | H9 | 176.8° | 180.0° |
| CT | CA | CB | H10 | 14.5° | 65.1° |
| CT | CA | CB | H11 | 102.8° | 55.0° |
| O1 | CT | CA | H8 | 148.3° | 120.1° |
| O1 | CT | O2 | H9 | 0.0° | 0.1° |
| O2 | CT | CA | H8 | 35.0° | 60.0° |
| H1 | C2 | C3 | H4 | 1.7° | 0.0° |
| H2 | C6 | C5 | H3 | 2.4° | 0.0° |
| H7 | N | CA | H8 | 165.0° | 145.0° |
| H8 | CA | CB | H10 | 105.5° | 175.0° |
| H8 | CA | CB | H11 | 137.2° | 65.0° |
| H10 | CB | CG | H12 | 132.7° | 180.0° |
| H10 | CB | CG | H13 | 106.7° | 60.0° |
| H11 | CB | CG | H12 | 15.4° | 60.0° |
| H11 | CB | CG | H13 | 136.0° | 180.0° |
