4GX
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C9 | C10 | doub | 1.38Å | 1.41Å | Aromatic |
| C9 | C8 | sing | 1.39Å | 1.40Å | Aromatic |
| C10 | N5 | sing | 1.32Å | 1.36Å | Aromatic |
| C8 | C7 | doub | 1.39Å | 1.40Å | Aromatic |
| N5 | C6 | doub | 1.32Å | 1.36Å | Aromatic |
| C7 | C6 | sing | 1.38Å | 1.40Å | Aromatic |
| C6 | C5 | sing | 1.51Å | 1.53Å | |
| C5 | N4 | sing | 1.47Å | 1.42Å | |
| N4 | C4 | sing | 1.47Å | 1.48Å | |
| N4 | C11 | sing | 1.47Å | 1.47Å | |
| C4 | C3 | sing | 1.53Å | 1.51Å | |
| C11 | C12 | sing | 1.53Å | 1.51Å | |
| C3 | N3 | sing | 1.47Å | 1.45Å | |
| C12 | N3 | sing | 1.47Å | 1.44Å | |
| N3 | C2 | sing | 1.35Å | 1.41Å | |
| N2 | C1 | doub | 1.32Å | 1.34Å | Aromatic |
| N2 | O | sing | 1.21Å | 1.33Å | Aromatic |
| C2 | C1 | sing | 1.48Å | 1.48Å | |
| C2 | O1 | doub | 1.21Å | 1.23Å | |
| C1 | C | sing | 1.48Å | 1.48Å | Aromatic |
| O | N1 | sing | 1.21Å | 1.36Å | Aromatic |
| C | N1 | doub | 1.31Å | 1.36Å | Aromatic |
| C | N | sing | 1.39Å | 1.36Å | |
| 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 | 1.08Å | 1.08Å | |
| C10 | H7 | sing | 1.08Å | 1.08Å | |
| C9 | H8 | sing | 1.08Å | 1.08Å | |
| C12 | H9 | sing | 1.09Å | 1.10Å | |
| C12 | H10 | sing | 1.09Å | 1.10Å | |
| C3 | H11 | sing | 1.09Å | 1.10Å | |
| C3 | H12 | sing | 1.09Å | 1.10Å | |
| C11 | H13 | sing | 1.09Å | 1.10Å | |
| C11 | H14 | sing | 1.09Å | 1.10Å | |
| N | H16 | sing | 0.97Å | 1.00Å | |
| N | H17 | sing | 0.97Å | 1.00Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C10 | C9 | C8 | 118.1° | 119.1° |
| C9 | C10 | N5 | 122.7° | 120.8° |
| C9 | C10 | H7 | 118.6° | 119.6° |
| C10 | C9 | H8 | 121.0° | 120.4° |
| C9 | C8 | C7 | 120.1° | 118.4° |
| C9 | C8 | H6 | 119.9° | 120.8° |
| C8 | C9 | H8 | 121.0° | 120.4° |
| C10 | N5 | C6 | 118.1° | 121.8° |
| N5 | C10 | H7 | 118.7° | 119.6° |
| C8 | C7 | C6 | 118.4° | 119.1° |
| C8 | C7 | H5 | 120.8° | 120.4° |
| C7 | C8 | H6 | 120.0° | 120.8° |
| N5 | C6 | C7 | 122.6° | 120.8° |
| N5 | C6 | C5 | 115.5° | 119.6° |
| C7 | C6 | C5 | 121.8° | 119.6° |
| C6 | C7 | H5 | 120.8° | 120.5° |
| C6 | C5 | N4 | 100.6° | 109.5° |
| C6 | C5 | H3 | 111.6° | 109.5° |
| C6 | C5 | H4 | 111.6° | 109.5° |
| C5 | N4 | C4 | 123.1° | 111.0° |
| C5 | N4 | C11 | 123.1° | 111.1° |
| N4 | C5 | H3 | 111.6° | 109.5° |
| N4 | C5 | H4 | 111.6° | 109.5° |
| C4 | N4 | C11 | 112.2° | 111.4° |
| N4 | C4 | C3 | 111.6° | 109.3° |
| N4 | C4 | H1 | 108.9° | 109.6° |
| N4 | C4 | H2 | 108.9° | 109.5° |
| N4 | C11 | C12 | 111.6° | 109.4° |
| N4 | C11 | H13 | 108.9° | 109.5° |
| N4 | C11 | H14 | 108.9° | 109.5° |
| C4 | C3 | N3 | 104.8° | 108.5° |
| C3 | C4 | H1 | 108.9° | 109.5° |
| C3 | C4 | H2 | 108.9° | 109.5° |
| C4 | C3 | H11 | 110.6° | 109.6° |
| C4 | C3 | H12 | 110.6° | 109.6° |
| C11 | C12 | N3 | 113.4° | 108.5° |
| C11 | C12 | H9 | 108.5° | 109.7° |
| C11 | C12 | H10 | 108.5° | 109.8° |
| C12 | C11 | H13 | 108.9° | 109.5° |
| C12 | C11 | H14 | 108.9° | 109.5° |
| C3 | N3 | C12 | 107.8° | 118.3° |
| C3 | N3 | C2 | 129.0° | 120.9° |
| N3 | C3 | H11 | 110.6° | 109.6° |
| N3 | C3 | H12 | 110.7° | 109.7° |
| C12 | N3 | C2 | 123.0° | 120.9° |
| N3 | C12 | H9 | 108.5° | 109.6° |
| N3 | C12 | H10 | 108.5° | 109.6° |
| N3 | C2 | C1 | 121.0° | 120.0° |
| N3 | C2 | O1 | 120.9° | 120.0° |
| C1 | N2 | O | 108.1° | 109.3° |
| N2 | C1 | C2 | 129.1° | 128.7° |
| N2 | C1 | C | 106.6° | 102.5° |
| N2 | O | N1 | 112.8° | 116.1° |
| C1 | C2 | O1 | 118.1° | 120.0° |
| C2 | C1 | C | 124.2° | 128.8° |
| C1 | C | N1 | 106.0° | 102.6° |
| C1 | C | N | 126.2° | 128.7° |
| O | N1 | C | 106.5° | 109.5° |
| N1 | C | N | 127.8° | 128.7° |
| C | N | H16 | 109.5° | 120.0° |
| C | N | H17 | 109.5° | 120.0° |
| H1 | C4 | H2 | 109.5° | 109.5° |
| H3 | C5 | H4 | 109.5° | 109.4° |
| H9 | C12 | H10 | 109.5° | 109.6° |
| H11 | C3 | H12 | 109.5° | 109.8° |
| H13 | C11 | H14 | 109.5° | 109.5° |
| H16 | N | H17 | 109.5° | 120.0° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C10 | C9 | C8 | H8 | 180.0° | 179.6° |
| C9 | C10 | N5 | H7 | 180.0° | 179.4° |
| C10 | C9 | C8 | C7 | 0.1° | 0.0° |
| C9 | C10 | N5 | C6 | 0.0° | 0.6° |
| C10 | C9 | C8 | H6 | 179.9° | 180.0° |
| C8 | C9 | C10 | N5 | 0.4° | 0.3° |
| C9 | C8 | C7 | H6 | 180.0° | 180.0° |
| C9 | C8 | C7 | C6 | 0.6° | 0.0° |
| C9 | C8 | C7 | H5 | 179.4° | 180.0° |
| C8 | C9 | C10 | H7 | 179.6° | 179.8° |
| C10 | N5 | C6 | C7 | 0.8° | 0.6° |
| C10 | N5 | C6 | C5 | 175.2° | 179.7° |
| N5 | C10 | C9 | H8 | 179.6° | 180.0° |
| C8 | C7 | C6 | N5 | 1.1° | 0.3° |
| C8 | C7 | C6 | H5 | 180.0° | 180.0° |
| C8 | C7 | C6 | C5 | 174.7° | 180.0° |
| C7 | C8 | C9 | H8 | 179.9° | 179.7° |
| N5 | C6 | C7 | C5 | 175.8° | 179.7° |
| N5 | C6 | C5 | N4 | 88.3° | 85.3° |
| N5 | C6 | C5 | H3 | 30.2° | 34.7° |
| N5 | C6 | C5 | H4 | 153.1° | 154.7° |
| N5 | C6 | C7 | H5 | 178.9° | 179.7° |
| C6 | N5 | C10 | H7 | 179.9° | 180.0° |
| C7 | C6 | C5 | N4 | 87.8° | 95.0° |
| C7 | C6 | C5 | H3 | 153.7° | 145.0° |
| C7 | C6 | C5 | H4 | 30.8° | 25.0° |
| C6 | C7 | C8 | H6 | 179.4° | 180.0° |
| C6 | C5 | N4 | H3 | 118.6° | 120.0° |
| C6 | C5 | N4 | H4 | 118.5° | 120.0° |
| C6 | C5 | N4 | C4 | 79.5° | 170.0° |
| C6 | C5 | N4 | C11 | 84.6° | 65.4° |
| C6 | C5 | H3 | H4 | 124.1° | 120.0° |
| C5 | C6 | C7 | H5 | 5.3° | 0.0° |
| C5 | N4 | C4 | C11 | 165.7° | 124.4° |
| C5 | N4 | C4 | C3 | 141.6° | 172.8° |
| C5 | N4 | C11 | C12 | 152.2° | 172.8° |
| C5 | N4 | C4 | H1 | 98.1° | 52.7° |
| C5 | N4 | C4 | H2 | 21.3° | 67.4° |
| N4 | C5 | H3 | H4 | 124.1° | 120.0° |
| C5 | N4 | C11 | H13 | 31.9° | 67.2° |
| C5 | N4 | C11 | H14 | 87.5° | 52.8° |
| N4 | C4 | C3 | H1 | 120.3° | 120.1° |
| N4 | C4 | C3 | H2 | 120.3° | 119.9° |
| C4 | N4 | C11 | C12 | 42.1° | 62.9° |
| N4 | C4 | C3 | N3 | 65.3° | 53.7° |
| N4 | C4 | H1 | H2 | 119.0° | 120.1° |
| C4 | N4 | C5 | H3 | 39.0° | 70.0° |
| C4 | N4 | C5 | H4 | 161.9° | 50.0° |
| N4 | C4 | C3 | H11 | 175.5° | 66.0° |
| N4 | C4 | C3 | H12 | 54.0° | 173.5° |
| C4 | N4 | C11 | H13 | 162.5° | 57.1° |
| C4 | N4 | C11 | H14 | 78.2° | 177.2° |
| C11 | N4 | C4 | C3 | 52.7° | 62.8° |
| N4 | C11 | C12 | H13 | 120.3° | 120.0° |
| N4 | C11 | C12 | H14 | 120.3° | 120.0° |
| N4 | C11 | C12 | N3 | 48.0° | 53.8° |
| C11 | N4 | C4 | H1 | 67.6° | 177.2° |
| C11 | N4 | C4 | H2 | 173.1° | 57.1° |
| C11 | N4 | C5 | H3 | 156.8° | 54.6° |
| C11 | N4 | C5 | H4 | 33.9° | 174.6° |
| N4 | C11 | C12 | H9 | 72.6° | 173.6° |
| N4 | C11 | C12 | H10 | 168.6° | 66.0° |
| N4 | C11 | H13 | H14 | 119.0° | 120.1° |
| C4 | C3 | N3 | H11 | 119.3° | 119.7° |
| C4 | C3 | N3 | H12 | 119.2° | 119.7° |
| C4 | C3 | N3 | C12 | 68.6° | 51.4° |
| C4 | C3 | N3 | C2 | 115.7° | 128.9° |
| C3 | C4 | H1 | H2 | 119.0° | 120.0° |
| C4 | C3 | H11 | H12 | 122.2° | 120.4° |
| C11 | C12 | N3 | C3 | 62.6° | 51.5° |
| C11 | C12 | N3 | H9 | 120.6° | 119.7° |
| C11 | C12 | N3 | H10 | 120.6° | 119.9° |
| C11 | C12 | N3 | C2 | 121.4° | 128.9° |
| C11 | C12 | H9 | H10 | 118.2° | 120.6° |
| C12 | C11 | H13 | H14 | 119.0° | 120.0° |
| C3 | N3 | C12 | C2 | 175.9° | 179.7° |
| C3 | N3 | C2 | C1 | 0.7° | 173.5° |
| C3 | N3 | C2 | O1 | 179.5° | 6.6° |
| N3 | C3 | C4 | H1 | 55.0° | 173.8° |
| N3 | C3 | C4 | H2 | 174.4° | 66.2° |
| C3 | N3 | C12 | H9 | 57.9° | 171.2° |
| C3 | N3 | C12 | H10 | 176.8° | 68.5° |
| N3 | C3 | H11 | H12 | 122.2° | 120.6° |
| C12 | N3 | C2 | C1 | 174.4° | 6.2° |
| C12 | N3 | C2 | O1 | 4.5° | 173.7° |
| N3 | C12 | H9 | H10 | 118.2° | 120.4° |
| C12 | N3 | C3 | H11 | 172.1° | 68.2° |
| C12 | N3 | C3 | H12 | 50.6° | 171.2° |
| N3 | C12 | C11 | H13 | 168.3° | 66.2° |
| N3 | C12 | C11 | H14 | 72.3° | 173.8° |
| N3 | C2 | C1 | N2 | 12.2° | 6.0° |
| N3 | C2 | C1 | O1 | 178.9° | 179.9° |
| N3 | C2 | C1 | C | 170.7° | 174.0° |
| C2 | N3 | C12 | H9 | 118.0° | 9.1° |
| C2 | N3 | C12 | H10 | 0.8° | 111.2° |
| C2 | N3 | C3 | H11 | 3.5° | 111.5° |
| C2 | N3 | C3 | H12 | 125.0° | 9.2° |
| N2 | C1 | C2 | C | 177.1° | 180.0° |
| N2 | C1 | C2 | O1 | 166.7° | 174.0° |
| C1 | N2 | O | N1 | 0.1° | 0.0° |
| N2 | C1 | C | N1 | 0.4° | 0.0° |
| N2 | C1 | C | N | 179.4° | 180.0° |
| O | N2 | C1 | C2 | 177.3° | 180.0° |
| O | N2 | C1 | C | 0.2° | 0.0° |
| N2 | O | N1 | C | 0.3° | 0.0° |
| C2 | C1 | C | N1 | 177.3° | 180.0° |
| C2 | C1 | C | N | 3.0° | 0.0° |
| O1 | C2 | C1 | C | 10.4° | 6.0° |
| C1 | C | N1 | O | 0.4° | 0.0° |
| C1 | C | N1 | N | 179.7° | 180.0° |
| C1 | C | N | H16 | 179.6° | 0.0° |
| C1 | C | N | H17 | 60.3° | 180.0° |
| O | N1 | C | N | 179.3° | 180.0° |
| N1 | C | N | H16 | 0.0° | 180.0° |
| N1 | C | N | H17 | 120.0° | 0.0° |
| C | N | H16 | H17 | 120.0° | 179.9° |
| H1 | C4 | C3 | H11 | 64.2° | 54.1° |
| H1 | C4 | C3 | H12 | 174.3° | 66.4° |
| H2 | C4 | C3 | H11 | 55.2° | 174.1° |
| H2 | C4 | C3 | H12 | 66.3° | 53.6° |
| H5 | C7 | C8 | H6 | 0.6° | 0.0° |
| H6 | C8 | C9 | H8 | 0.1° | 0.3° |
| H7 | C10 | C9 | H8 | 0.3° | 0.6° |
| H9 | C12 | C11 | H13 | 47.7° | 53.5° |
| H9 | C12 | C11 | H14 | 167.1° | 66.5° |
| H10 | C12 | C11 | H13 | 71.1° | 174.0° |
| H10 | C12 | C11 | H14 | 48.2° | 54.0° |
