5U1
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| N3 | C4 | sing | 1.38Å | 1.34Å | |
| C4 | N2 | doub | 1.31Å | 1.31Å | Aromatic |
| C4 | N1 | sing | 1.37Å | 1.36Å | Aromatic |
| N2 | N | sing | 1.40Å | 1.39Å | Aromatic |
| N | C2 | sing | 1.34Å | 1.35Å | Aromatic |
| N | C3 | doub | 1.34Å | 1.41Å | Aromatic |
| C2 | C1 | doub | 1.37Å | 1.39Å | Aromatic |
| N1 | C3 | sing | 1.38Å | 1.37Å | Aromatic |
| C3 | N4 | sing | 1.33Å | 1.33Å | Aromatic |
| N4 | C5 | doub | 1.32Å | 1.33Å | Aromatic |
| C5 | C1 | sing | 1.40Å | 1.41Å | Aromatic |
| C5 | O | sing | 1.36Å | 1.35Å | |
| C1 | C | sing | 1.51Å | 1.51Å | |
| O | C6 | sing | 1.43Å | 1.47Å | |
| C6 | C8 | sing | 1.53Å | 1.50Å | |
| C6 | C7 | sing | 1.53Å | 1.53Å | |
| N3 | H31N | sing | 0.97Å | 1.00Å | |
| N3 | H32N | sing | 0.97Å | 1.00Å | |
| N1 | H1 | sing | 0.97Å | 1.00Å | |
| C2 | H2 | sing | 1.08Å | 1.08Å | |
| C | HC1 | sing | 1.09Å | 1.10Å | |
| C | HC2 | sing | 1.09Å | 1.10Å | |
| C | HC3 | sing | 1.09Å | 1.10Å | |
| C6 | H6 | sing | 1.09Å | 1.10Å | |
| C8 | H81C | sing | 1.09Å | 1.10Å | |
| C8 | H82C | sing | 1.09Å | 1.10Å | |
| C8 | H83C | sing | 1.09Å | 1.10Å | |
| C7 | H71C | sing | 1.09Å | 1.10Å | |
| C7 | H72C | sing | 1.09Å | 1.10Å | |
| C7 | H73C | sing | 1.09Å | 1.10Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| N3 | C4 | N2 | 126.0° | 125.7° |
| N3 | C4 | N1 | 122.4° | 125.7° |
| C4 | N3 | H31N | 109.5° | 120.0° |
| C4 | N3 | H32N | 109.5° | 120.0° |
| N2 | C4 | N1 | 111.6° | 108.5° |
| C4 | N2 | N | 105.7° | 108.4° |
| C4 | N1 | C3 | 109.1° | 108.0° |
| C4 | N1 | H1 | 125.4° | 126.0° |
| N2 | N | C2 | 130.2° | 131.7° |
| N2 | N | C3 | 109.8° | 107.7° |
| C2 | N | C3 | 120.0° | 120.6° |
| N | C2 | C1 | 117.3° | 119.5° |
| N | C2 | H2 | 121.4° | 120.3° |
| N | C3 | N1 | 103.7° | 107.4° |
| N | C3 | N4 | 124.2° | 121.1° |
| C2 | C1 | C5 | 118.7° | 118.7° |
| C2 | C1 | C | 118.3° | 120.6° |
| C1 | C2 | H2 | 121.3° | 120.3° |
| N1 | C3 | N4 | 132.0° | 131.5° |
| C3 | N1 | H1 | 125.4° | 126.0° |
| C3 | N4 | C5 | 115.2° | 120.8° |
| N4 | C5 | C1 | 124.5° | 119.3° |
| N4 | C5 | O | 119.8° | 120.4° |
| C1 | C5 | O | 115.8° | 120.4° |
| C5 | C1 | C | 122.9° | 120.6° |
| C5 | O | C6 | 126.0° | 117.0° |
| C1 | C | HC1 | 109.5° | 109.5° |
| C1 | C | HC2 | 109.5° | 109.5° |
| C1 | C | HC3 | 109.4° | 109.5° |
| O | C6 | C8 | 104.7° | 109.5° |
| O | C6 | C7 | 111.8° | 109.5° |
| O | C6 | H6 | 110.1° | 109.5° |
| C8 | C6 | C7 | 111.1° | 109.4° |
| C8 | C6 | H6 | 109.7° | 109.5° |
| C6 | C8 | H81C | 109.5° | 109.5° |
| C6 | C8 | H82C | 109.4° | 109.5° |
| C6 | C8 | H83C | 109.4° | 109.5° |
| C7 | C6 | H6 | 109.3° | 109.5° |
| C6 | C7 | H71C | 109.5° | 109.5° |
| C6 | C7 | H72C | 109.5° | 109.4° |
| C6 | C7 | H73C | 109.5° | 109.4° |
| H31N | N3 | H32N | 109.5° | 120.0° |
| HC1 | C | HC2 | 109.5° | 109.5° |
| HC1 | C | HC3 | 109.4° | 109.5° |
| HC2 | C | HC3 | 109.5° | 109.4° |
| H81C | C8 | H82C | 109.5° | 109.4° |
| H81C | C8 | H83C | 109.5° | 109.5° |
| H82C | C8 | H83C | 109.5° | 109.4° |
| H71C | C7 | H72C | 109.4° | 109.5° |
| H71C | C7 | H73C | 109.4° | 109.5° |
| H72C | C7 | H73C | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| N3 | C4 | N2 | N1 | 179.1° | 179.8° |
| N3 | C4 | N2 | N | 179.8° | 180.0° |
| N3 | C4 | N1 | C3 | 179.3° | 179.9° |
| C4 | N3 | H31N | H32N | 120.0° | 179.7° |
| N3 | C4 | N1 | H1 | 0.7° | 0.0° |
| C4 | N2 | N | C2 | 179.9° | 180.0° |
| C4 | N2 | N | C3 | 0.2° | 0.0° |
| N2 | C4 | N1 | C3 | 1.6° | 0.3° |
| N2 | C4 | N3 | H31N | 0.0° | 0.0° |
| N2 | C4 | N3 | H32N | 120.0° | 179.7° |
| N2 | C4 | N1 | H1 | 178.5° | 179.8° |
| N1 | C4 | N2 | N | 1.1° | 0.2° |
| C4 | N1 | C3 | N | 1.3° | 0.3° |
| C4 | N1 | C3 | H1 | 180.0° | 179.9° |
| C4 | N1 | C3 | N4 | 179.2° | 179.9° |
| N1 | C4 | N3 | H31N | 179.0° | 179.7° |
| N1 | C4 | N3 | H32N | 61.0° | 0.5° |
| N2 | N | C2 | C3 | 179.8° | 180.0° |
| N2 | N | C2 | C1 | 178.9° | 180.0° |
| N2 | N | C3 | N1 | 0.7° | 0.2° |
| N2 | N | C3 | N4 | 179.8° | 180.0° |
| N2 | N | C2 | H2 | 1.1° | 0.0° |
| N | C2 | C1 | H2 | 180.0° | 180.0° |
| C2 | N | C3 | N1 | 179.2° | 179.8° |
| C2 | N | C3 | N4 | 0.4° | 0.1° |
| N | C2 | C1 | C5 | 1.9° | 0.0° |
| N | C2 | C1 | C | 178.9° | 180.0° |
| C3 | N | C2 | C1 | 1.0° | 0.1° |
| N | C3 | N1 | N4 | 179.5° | 179.7° |
| N | C3 | N4 | C5 | 0.7° | 0.0° |
| N | C3 | N1 | H1 | 178.7° | 179.7° |
| C3 | N | C2 | H2 | 179.0° | 180.0° |
| C2 | C1 | C5 | N4 | 1.7° | 0.0° |
| C2 | C1 | C5 | C | 176.9° | 180.0° |
| C2 | C1 | C5 | O | 178.2° | 180.0° |
| C2 | C1 | C | HC1 | 91.4° | 90.0° |
| C2 | C1 | C | HC2 | 148.6° | 150.0° |
| C2 | C1 | C | HC3 | 28.6° | 30.0° |
| N1 | C3 | N4 | C5 | 178.8° | 179.7° |
| C3 | N4 | C5 | C1 | 0.4° | 0.0° |
| C3 | N4 | C5 | O | 179.5° | 180.0° |
| N4 | C3 | N1 | H1 | 0.8° | 0.0° |
| N4 | C5 | C1 | O | 179.9° | 180.0° |
| N4 | C5 | C1 | C | 178.6° | 180.0° |
| N4 | C5 | O | C6 | 0.8° | 0.0° |
| C1 | C5 | O | C6 | 179.1° | 180.0° |
| C5 | C1 | C2 | H2 | 178.1° | 180.0° |
| C5 | C1 | C | HC1 | 91.7° | 90.0° |
| C5 | C1 | C | HC2 | 28.3° | 30.0° |
| C5 | C1 | C | HC3 | 148.3° | 150.0° |
| O | C5 | C1 | C | 1.3° | 0.0° |
| C5 | O | C6 | C8 | 176.1° | 150.0° |
| C5 | O | C6 | C7 | 63.5° | 90.0° |
| C5 | O | C6 | H6 | 58.2° | 30.0° |
| C | C1 | C2 | H2 | 1.1° | 0.0° |
| C1 | C | HC1 | HC2 | 120.0° | 120.0° |
| C1 | C | HC1 | HC3 | 120.0° | 120.0° |
| C1 | C | HC2 | HC3 | 120.0° | 120.0° |
| O | C6 | C8 | C7 | 120.8° | 120.0° |
| O | C6 | C8 | H6 | 118.2° | 120.0° |
| O | C6 | C7 | H6 | 122.2° | 120.0° |
| O | C6 | C8 | H81C | 180.0° | 60.0° |
| O | C6 | C8 | H82C | 60.0° | 180.0° |
| O | C6 | C8 | H83C | 60.0° | 60.1° |
| O | C6 | C7 | H71C | 180.0° | 60.0° |
| O | C6 | C7 | H72C | 60.0° | 60.0° |
| O | C6 | C7 | H73C | 60.0° | 180.0° |
| C8 | C6 | C7 | H6 | 121.2° | 120.0° |
| C6 | C8 | H81C | H82C | 120.0° | 120.0° |
| C6 | C8 | H81C | H83C | 120.0° | 120.0° |
| C6 | C8 | H82C | H83C | 119.9° | 120.0° |
| C8 | C6 | C7 | H71C | 63.4° | 60.0° |
| C8 | C6 | C7 | H72C | 176.6° | 180.0° |
| C8 | C6 | C7 | H73C | 56.6° | 60.0° |
| C7 | C6 | C8 | H81C | 59.2° | 60.0° |
| C7 | C6 | C8 | H82C | 60.8° | 60.0° |
| C7 | C6 | C8 | H83C | 179.2° | 179.9° |
| C6 | C7 | H71C | H72C | 120.0° | 119.9° |
| C6 | C7 | H71C | H73C | 120.0° | 119.9° |
| C6 | C7 | H72C | H73C | 120.0° | 120.0° |
| HC1 | C | HC2 | HC3 | 120.0° | 120.0° |
| H6 | C6 | C8 | H81C | 61.8° | 180.0° |
| H6 | C6 | C8 | H82C | 178.2° | 60.0° |
| H6 | C6 | C8 | H83C | 58.2° | 60.0° |
| H6 | C6 | C7 | H71C | 57.8° | 180.0° |
| H6 | C6 | C7 | H72C | 62.2° | 60.0° |
| H6 | C6 | C7 | H73C | 177.8° | 60.0° |
| H81C | C8 | H82C | H83C | 120.0° | 120.0° |
| H71C | C7 | H72C | H73C | 120.0° | 120.1° |
