4XP
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C1 | N | sing | 1.35Å | 1.38Å | Aromatic |
| C1 | C2 | doub | 1.35Å | 1.36Å | Aromatic |
| C | N | sing | 1.47Å | 1.46Å | |
| C3 | C2 | sing | 1.51Å | 1.49Å | |
| C3 | C4 | sing | 1.53Å | 1.53Å | |
| N | N5 | sing | 1.29Å | 1.37Å | Aromatic |
| C2 | N4 | sing | 1.34Å | 1.35Å | Aromatic |
| N5 | N4 | doub | 1.29Å | 1.32Å | Aromatic |
| C4 | C5 | sing | 1.53Å | 1.54Å | |
| C5 | C6 | sing | 1.51Å | 1.46Å | |
| C7 | C6 | doub | 1.35Å | 1.36Å | Aromatic |
| C7 | N1 | sing | 1.35Å | 1.36Å | Aromatic |
| C6 | N3 | sing | 1.34Å | 1.39Å | Aromatic |
| N1 | C8 | sing | 1.46Å | 1.46Å | |
| N1 | N2 | sing | 1.29Å | 1.36Å | Aromatic |
| N3 | N2 | doub | 1.29Å | 1.33Å | Aromatic |
| C4 | H1 | sing | 1.09Å | 1.10Å | |
| C4 | H2 | sing | 1.09Å | 1.10Å | |
| C5 | H3 | sing | 1.09Å | 1.10Å | |
| C5 | H4 | sing | 1.09Å | 1.10Å | |
| C7 | H5 | sing | 1.08Å | 1.08Å | |
| C8 | H6 | sing | 1.09Å | 1.10Å | |
| C8 | H7 | sing | 1.09Å | 1.10Å | |
| C8 | H8 | sing | 1.09Å | 1.10Å | |
| C3 | H9 | sing | 1.09Å | 1.10Å | |
| C3 | H10 | sing | 1.09Å | 1.10Å | |
| C1 | H11 | sing | 1.08Å | 1.08Å | |
| C | H12 | sing | 1.09Å | 1.10Å | |
| C | H13 | sing | 1.09Å | 1.10Å | |
| C | H14 | sing | 1.09Å | 1.10Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| N | C1 | C2 | 106.4° | 106.2° |
| C1 | N | C | 146.5° | 125.9° |
| C1 | N | N5 | 108.7° | 108.3° |
| N | C1 | H11 | 126.8° | 126.9° |
| C1 | C2 | C3 | 127.0° | 126.7° |
| C1 | C2 | N4 | 107.1° | 106.5° |
| C2 | C1 | H11 | 126.8° | 126.9° |
| C | N | N5 | 104.8° | 125.9° |
| N | C | H12 | 109.5° | 109.5° |
| N | C | H13 | 109.5° | 109.4° |
| N | C | H14 | 109.5° | 109.4° |
| C2 | C3 | C4 | 114.7° | 109.5° |
| C3 | C2 | N4 | 125.9° | 126.8° |
| C2 | C3 | H9 | 108.1° | 109.5° |
| C2 | C3 | H10 | 108.2° | 109.5° |
| C3 | C4 | C5 | 108.9° | 109.5° |
| C3 | C4 | H1 | 109.6° | 109.4° |
| C3 | C4 | H2 | 109.6° | 109.5° |
| C4 | C3 | H9 | 108.2° | 109.4° |
| C4 | C3 | H10 | 108.2° | 109.4° |
| N | N5 | N4 | 106.8° | 110.2° |
| C2 | N4 | N5 | 110.9° | 108.9° |
| C4 | C5 | C6 | 113.3° | 109.5° |
| C5 | C4 | H1 | 109.6° | 109.5° |
| C5 | C4 | H2 | 109.6° | 109.5° |
| C4 | C5 | H3 | 108.5° | 109.4° |
| C4 | C5 | H4 | 108.5° | 109.4° |
| C5 | C6 | C7 | 129.3° | 126.7° |
| C5 | C6 | N3 | 123.2° | 126.8° |
| C6 | C5 | H3 | 108.5° | 109.5° |
| C6 | C5 | H4 | 108.5° | 109.5° |
| C6 | C7 | N1 | 106.2° | 106.2° |
| C7 | C6 | N3 | 107.5° | 106.5° |
| C6 | C7 | H5 | 126.9° | 126.9° |
| C7 | N1 | C8 | 129.3° | 125.8° |
| C7 | N1 | N2 | 110.1° | 108.3° |
| N1 | C7 | H5 | 126.9° | 127.0° |
| C6 | N3 | N2 | 109.0° | 108.9° |
| C8 | N1 | N2 | 120.5° | 125.9° |
| N1 | C8 | H6 | 109.5° | 109.5° |
| N1 | C8 | H7 | 109.5° | 109.5° |
| N1 | C8 | H8 | 109.5° | 109.5° |
| N1 | N2 | N3 | 107.1° | 110.2° |
| H1 | C4 | H2 | 109.4° | 109.4° |
| H3 | C5 | H4 | 109.5° | 109.5° |
| H6 | C8 | H7 | 109.5° | 109.5° |
| H6 | C8 | H8 | 109.5° | 109.4° |
| H7 | C8 | H8 | 109.5° | 109.4° |
| H9 | C3 | H10 | 109.5° | 109.5° |
| H12 | C | H13 | 109.5° | 109.5° |
| H12 | C | H14 | 109.4° | 109.5° |
| H13 | C | H14 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| N | C1 | C2 | H11 | 180.0° | 180.0° |
| C1 | N | C | N5 | 177.7° | 180.0° |
| N | C1 | C2 | C3 | 179.1° | 180.0° |
| N | C1 | C2 | N4 | 0.9° | 0.1° |
| C1 | N | N5 | N4 | 1.3° | 0.0° |
| C1 | N | C | H12 | 177.7° | 90.0° |
| C1 | N | C | H13 | 57.7° | 150.0° |
| C1 | N | C | H14 | 62.3° | 30.0° |
| C2 | C1 | N | C | 176.3° | 180.0° |
| C1 | C2 | C3 | N4 | 180.0° | 179.9° |
| C1 | C2 | C3 | C4 | 61.9° | 125.0° |
| C2 | C1 | N | N5 | 1.4° | 0.0° |
| C1 | C2 | N4 | N5 | 0.1° | 0.1° |
| C1 | C2 | C3 | H9 | 58.9° | 5.0° |
| C1 | C2 | C3 | H10 | 177.4° | 115.1° |
| C | N | N5 | N4 | 177.4° | 180.0° |
| C | N | C1 | H11 | 3.7° | 0.0° |
| N | C | H12 | H13 | 120.0° | 120.0° |
| N | C | H12 | H14 | 120.0° | 120.0° |
| N | C | H13 | H14 | 120.0° | 119.9° |
| C2 | C3 | C4 | H9 | 120.7° | 120.0° |
| C2 | C3 | C4 | H10 | 120.7° | 120.0° |
| C3 | C2 | N4 | N5 | 179.9° | 180.0° |
| C2 | C3 | C4 | C5 | 59.7° | 180.0° |
| C2 | C3 | C4 | H1 | 60.2° | 60.0° |
| C2 | C3 | C4 | H2 | 179.6° | 60.0° |
| C2 | C3 | H9 | H10 | 117.6° | 120.0° |
| C3 | C2 | C1 | H11 | 0.9° | 0.0° |
| C4 | C3 | C2 | N4 | 118.2° | 55.0° |
| C3 | C4 | C5 | H1 | 119.9° | 120.0° |
| C3 | C4 | C5 | H2 | 119.9° | 120.0° |
| C3 | C4 | C5 | C6 | 178.5° | 180.0° |
| C3 | C4 | H1 | H2 | 120.2° | 119.9° |
| C3 | C4 | C5 | H3 | 60.9° | 60.0° |
| C3 | C4 | C5 | H4 | 57.9° | 60.0° |
| C4 | C3 | H9 | H10 | 117.6° | 120.0° |
| N | N5 | N4 | C2 | 0.7° | 0.0° |
| N5 | N | C1 | H11 | 178.6° | 180.0° |
| N5 | N | C | H12 | 0.0° | 90.0° |
| N5 | N | C | H13 | 120.0° | 30.0° |
| N5 | N | C | H14 | 120.0° | 149.9° |
| N4 | C2 | C3 | H9 | 121.1° | 175.0° |
| N4 | C2 | C3 | H10 | 2.6° | 65.0° |
| N4 | C2 | C1 | H11 | 179.1° | 180.0° |
| C4 | C5 | C6 | H3 | 120.6° | 120.0° |
| C4 | C5 | C6 | H4 | 120.6° | 120.0° |
| C4 | C5 | C6 | C7 | 25.9° | 125.3° |
| C4 | C5 | C6 | N3 | 154.5° | 55.0° |
| C5 | C4 | H1 | H2 | 120.3° | 120.0° |
| C4 | C5 | H3 | H4 | 118.3° | 119.9° |
| C5 | C4 | C3 | H9 | 179.6° | 60.0° |
| C5 | C4 | C3 | H10 | 61.1° | 60.0° |
| C5 | C6 | C7 | N3 | 179.7° | 179.7° |
| C5 | C6 | C7 | N1 | 179.7° | 179.9° |
| C5 | C6 | N3 | N2 | 179.9° | 179.9° |
| C6 | C5 | C4 | H1 | 58.5° | 60.0° |
| C6 | C5 | C4 | H2 | 61.6° | 60.0° |
| C6 | C5 | H3 | H4 | 118.3° | 120.1° |
| C5 | C6 | C7 | H5 | 0.3° | 0.1° |
| C6 | C7 | N1 | H5 | 180.0° | 180.0° |
| C6 | C7 | N1 | C8 | 179.3° | 179.8° |
| C6 | C7 | N1 | N2 | 0.4° | 0.1° |
| C7 | C6 | N3 | N2 | 0.4° | 0.2° |
| C7 | C6 | C5 | H3 | 94.7° | 5.3° |
| C7 | C6 | C5 | H4 | 146.4° | 114.7° |
| N1 | C7 | C6 | N3 | 0.0° | 0.2° |
| C7 | N1 | C8 | N2 | 178.8° | 179.9° |
| C7 | N1 | N2 | N3 | 0.7° | 0.0° |
| C7 | N1 | C8 | H6 | 178.8° | 89.9° |
| C7 | N1 | C8 | H7 | 58.8° | 30.1° |
| C7 | N1 | C8 | H8 | 61.2° | 150.1° |
| C6 | N3 | N2 | N1 | 0.7° | 0.2° |
| N3 | C6 | C5 | H3 | 85.0° | 175.0° |
| N3 | C6 | C5 | H4 | 33.9° | 65.0° |
| N3 | C6 | C7 | H5 | 180.0° | 179.8° |
| C8 | N1 | N2 | N3 | 179.7° | 179.9° |
| C8 | N1 | C7 | H5 | 0.7° | 0.2° |
| N1 | C8 | H6 | H7 | 120.0° | 120.1° |
| N1 | C8 | H6 | H8 | 120.0° | 120.0° |
| N1 | C8 | H7 | H8 | 120.0° | 119.9° |
| N2 | N1 | C7 | H5 | 179.6° | 179.9° |
| N2 | N1 | C8 | H6 | 0.0° | 89.9° |
| N2 | N1 | C8 | H7 | 120.0° | 150.0° |
| N2 | N1 | C8 | H8 | 120.0° | 30.1° |
| H1 | C4 | C5 | H3 | 179.1° | 60.0° |
| H1 | C4 | C5 | H4 | 62.0° | 180.0° |
| H1 | C4 | C3 | H9 | 60.5° | 180.0° |
| H1 | C4 | C3 | H10 | 179.0° | 60.0° |
| H2 | C4 | C5 | H3 | 59.0° | 180.0° |
| H2 | C4 | C5 | H4 | 177.9° | 60.0° |
| H2 | C4 | C3 | H9 | 59.6° | 60.1° |
| H2 | C4 | C3 | H10 | 58.9° | 180.0° |
| H6 | C8 | H7 | H8 | 120.0° | 120.0° |
| H12 | C | H13 | H14 | 120.0° | 120.1° |
