GBG
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| O1 | C1 | doub | 1.21Å | 1.25Å | |
| C1 | O2 | sing | 1.34Å | 1.25Å | |
| C1 | C2 | sing | 1.51Å | 1.53Å | |
| C6 | N2 | sing | 1.46Å | 1.45Å | |
| C6 | C5 | sing | 1.53Å | 1.53Å | |
| N2 | C7 | sing | 1.37Å | 1.33Å | |
| C5 | C4 | sing | 1.53Å | 1.51Å | |
| C4 | C3 | sing | 1.53Å | 1.53Å | |
| C3 | C2 | sing | 1.53Å | 1.52Å | |
| C2 | N1 | sing | 1.47Å | 1.47Å | |
| C7 | C8 | sing | 1.51Å | 1.51Å | |
| C7 | N3 | doub | 1.29Å | 1.33Å | |
| C4 | H1 | sing | 1.09Å | 1.10Å | |
| C4 | H2 | sing | 1.09Å | 1.10Å | |
| C3 | H3 | sing | 1.09Å | 1.10Å | |
| C3 | H4 | sing | 1.09Å | 1.10Å | |
| C2 | H5 | sing | 1.09Å | 1.10Å | |
| O2 | H6 | sing | 0.97Å | 0.95Å | |
| N1 | H7 | sing | 1.01Å | 1.00Å | |
| N1 | H8 | sing | 1.01Å | 1.00Å | |
| C5 | H10 | sing | 1.09Å | 1.10Å | |
| C5 | H11 | sing | 1.09Å | 1.10Å | |
| C6 | H12 | sing | 1.09Å | 1.10Å | |
| C6 | H13 | sing | 1.09Å | 1.10Å | |
| N2 | H14 | sing | 0.97Å | 1.00Å | |
| C8 | H15 | sing | 1.09Å | 1.10Å | |
| C8 | H16 | sing | 1.09Å | 1.10Å | |
| N3 | H18 | sing | 0.97Å | 1.00Å | |
| C8 | CL1 | sing | 1.80Å | 1.99Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| O1 | C1 | O2 | 126.3° | 120.0° |
| O1 | C1 | C2 | 118.3° | 120.0° |
| O2 | C1 | C2 | 115.5° | 120.0° |
| C1 | O2 | H6 | 109.5° | 117.0° |
| C1 | C2 | C3 | 110.3° | 109.4° |
| C1 | C2 | N1 | 108.8° | 109.5° |
| C1 | C2 | H5 | 109.0° | 109.5° |
| N2 | C6 | C5 | 101.6° | 109.5° |
| C6 | N2 | C7 | 120.2° | 120.1° |
| N2 | C6 | H12 | 111.4° | 109.5° |
| N2 | C6 | H13 | 111.4° | 109.5° |
| C6 | N2 | H14 | 119.9° | 119.9° |
| C6 | C5 | C4 | 111.3° | 109.5° |
| C6 | C5 | H10 | 109.0° | 109.4° |
| C6 | C5 | H11 | 109.0° | 109.4° |
| C5 | C6 | H12 | 111.4° | 109.4° |
| C5 | C6 | H13 | 111.4° | 109.5° |
| N2 | C7 | C8 | 116.2° | 120.0° |
| N2 | C7 | N3 | 123.8° | 120.0° |
| C7 | N2 | H14 | 119.9° | 120.0° |
| C5 | C4 | C3 | 109.2° | 109.5° |
| C5 | C4 | H1 | 109.5° | 109.5° |
| C5 | C4 | H2 | 109.5° | 109.4° |
| C4 | C5 | H10 | 109.0° | 109.5° |
| C4 | C5 | H11 | 109.0° | 109.5° |
| C4 | C3 | C2 | 108.0° | 109.4° |
| C3 | C4 | H1 | 109.5° | 109.5° |
| C3 | C4 | H2 | 109.5° | 109.4° |
| C4 | C3 | H3 | 109.9° | 109.4° |
| C4 | C3 | H4 | 109.9° | 109.5° |
| C3 | C2 | N1 | 109.7° | 109.5° |
| C2 | C3 | H3 | 109.8° | 109.5° |
| C2 | C3 | H4 | 109.8° | 109.5° |
| C3 | C2 | H5 | 109.2° | 109.5° |
| N1 | C2 | H5 | 109.9° | 109.5° |
| C2 | N1 | H7 | 109.5° | 111.0° |
| C2 | N1 | H8 | 109.5° | 111.0° |
| C8 | C7 | N3 | 119.3° | 120.0° |
| C7 | C8 | H15 | 110.9° | 109.5° |
| C7 | C8 | H16 | 110.9° | 109.5° |
| C7 | C8 | CL1 | 103.7° | 109.5° |
| C7 | N3 | H18 | 112.0° | 120.0° |
| H1 | C4 | H2 | 109.5° | 109.5° |
| H3 | C3 | H4 | 109.5° | 109.5° |
| H7 | N1 | H8 | 109.5° | 111.0° |
| H10 | C5 | H11 | 109.5° | 109.4° |
| H12 | C6 | H13 | 109.4° | 109.4° |
| H15 | C8 | H16 | 109.5° | 109.4° |
| H15 | C8 | CL1 | 110.9° | 109.5° |
| H16 | C8 | CL1 | 110.9° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| O1 | C1 | O2 | C2 | 178.3° | 179.9° |
| O1 | C1 | C2 | C3 | 85.0° | 100.1° |
| O1 | C1 | C2 | N1 | 35.3° | 19.9° |
| O1 | C1 | C2 | H5 | 155.2° | 140.0° |
| O1 | C1 | O2 | H6 | 0.0° | 0.1° |
| O2 | C1 | C2 | C3 | 96.6° | 80.0° |
| O2 | C1 | C2 | N1 | 143.1° | 160.0° |
| O2 | C1 | C2 | H5 | 23.2° | 39.9° |
| C1 | C2 | C3 | C4 | 55.1° | 175.0° |
| C1 | C2 | C3 | N1 | 119.8° | 120.0° |
| C1 | C2 | C3 | H5 | 119.7° | 120.0° |
| C1 | C2 | N1 | H5 | 119.3° | 120.0° |
| C1 | C2 | C3 | H3 | 64.7° | 55.0° |
| C1 | C2 | C3 | H4 | 174.8° | 65.0° |
| C2 | C1 | O2 | H6 | 178.2° | 180.0° |
| C1 | C2 | N1 | H7 | 180.0° | 60.0° |
| C1 | C2 | N1 | H8 | 60.0° | 176.1° |
| N2 | C6 | C5 | H12 | 118.7° | 120.1° |
| N2 | C6 | C5 | H13 | 118.7° | 120.0° |
| C6 | N2 | C7 | H14 | 180.0° | 180.0° |
| N2 | C6 | C5 | C4 | 173.6° | 180.0° |
| C6 | N2 | C7 | C8 | 170.2° | 180.0° |
| C6 | N2 | C7 | N3 | 0.1° | 0.0° |
| N2 | C6 | C5 | H10 | 66.1° | 59.9° |
| N2 | C6 | C5 | H11 | 53.3° | 60.0° |
| N2 | C6 | H12 | H13 | 123.6° | 120.0° |
| C5 | C6 | N2 | C7 | 129.6° | 180.0° |
| C6 | C5 | C4 | H10 | 120.3° | 120.0° |
| C6 | C5 | C4 | H11 | 120.3° | 120.0° |
| C6 | C5 | C4 | C3 | 176.8° | 180.0° |
| C6 | C5 | C4 | H1 | 63.2° | 60.0° |
| C6 | C5 | C4 | H2 | 56.9° | 60.1° |
| C6 | C5 | H10 | H11 | 119.2° | 119.9° |
| C5 | C6 | H12 | H13 | 123.7° | 119.9° |
| C5 | C6 | N2 | H14 | 50.4° | 0.1° |
| N2 | C7 | C8 | N3 | 170.7° | 180.0° |
| C7 | N2 | C6 | H12 | 10.8° | 60.0° |
| C7 | N2 | C6 | H13 | 111.7° | 60.0° |
| N2 | C7 | C8 | H15 | 49.7° | 59.9° |
| N2 | C7 | C8 | H16 | 171.5° | 60.0° |
| N2 | C7 | N3 | H18 | 170.0° | 180.0° |
| N2 | C7 | C8 | CL1 | 69.4° | 180.0° |
| C5 | C4 | C3 | H1 | 119.9° | 120.0° |
| C5 | C4 | C3 | H2 | 119.9° | 119.9° |
| C5 | C4 | C3 | C2 | 176.2° | 180.0° |
| C5 | C4 | H1 | H2 | 120.1° | 120.0° |
| C5 | C4 | C3 | H3 | 64.0° | 60.1° |
| C5 | C4 | C3 | H4 | 56.5° | 60.0° |
| C4 | C5 | H10 | H11 | 119.1° | 120.0° |
| C4 | C5 | C6 | H12 | 54.9° | 59.9° |
| C4 | C5 | C6 | H13 | 67.7° | 60.0° |
| C4 | C3 | C2 | H3 | 119.8° | 119.9° |
| C4 | C3 | C2 | H4 | 119.8° | 120.0° |
| C4 | C3 | C2 | N1 | 174.9° | 65.0° |
| C3 | C4 | H1 | H2 | 120.1° | 120.0° |
| C4 | C3 | H3 | H4 | 120.7° | 120.1° |
| C4 | C3 | C2 | H5 | 64.7° | 55.0° |
| C3 | C4 | C5 | H10 | 56.5° | 60.0° |
| C3 | C4 | C5 | H11 | 62.9° | 60.0° |
| C3 | C2 | N1 | H5 | 120.0° | 120.0° |
| C2 | C3 | C4 | H1 | 56.3° | 60.0° |
| C2 | C3 | C4 | H2 | 63.8° | 60.1° |
| C2 | C3 | H3 | H4 | 120.7° | 120.0° |
| C3 | C2 | N1 | H7 | 59.3° | 60.0° |
| C3 | C2 | N1 | H8 | 179.3° | 64.0° |
| N1 | C2 | C3 | H3 | 55.1° | 175.0° |
| N1 | C2 | C3 | H4 | 65.3° | 55.0° |
| C2 | N1 | H7 | H8 | 120.0° | 124.0° |
| C8 | C7 | N2 | H14 | 9.8° | 0.0° |
| C7 | C8 | H15 | H16 | 122.6° | 120.0° |
| C7 | C8 | H15 | CL1 | 114.7° | 120.1° |
| C7 | C8 | H16 | CL1 | 114.7° | 120.0° |
| C8 | C7 | N3 | H18 | 0.0° | 0.0° |
| N3 | C7 | N2 | H14 | 179.9° | 180.0° |
| N3 | C7 | C8 | H15 | 139.6° | 120.0° |
| N3 | C7 | C8 | H16 | 17.8° | 120.0° |
| N3 | C7 | C8 | CL1 | 101.3° | 0.0° |
| H1 | C4 | C3 | H3 | 176.1° | 59.9° |
| H1 | C4 | C3 | H4 | 63.4° | 180.0° |
| H1 | C4 | C5 | H10 | 176.5° | 180.0° |
| H1 | C4 | C5 | H11 | 57.0° | 60.0° |
| H2 | C4 | C3 | H3 | 55.9° | 180.0° |
| H2 | C4 | C3 | H4 | 176.5° | 59.9° |
| H2 | C4 | C5 | H10 | 63.4° | 60.0° |
| H2 | C4 | C5 | H11 | 177.1° | 180.0° |
| H3 | C3 | C2 | H5 | 175.5° | 64.9° |
| H4 | C3 | C2 | H5 | 55.1° | 175.0° |
| H5 | C2 | N1 | H7 | 60.7° | 180.0° |
| H5 | C2 | N1 | H8 | 59.3° | 56.0° |
| H10 | C5 | C6 | H12 | 175.1° | 180.0° |
| H10 | C5 | C6 | H13 | 52.6° | 60.1° |
| H11 | C5 | C6 | H12 | 65.4° | 60.1° |
| H11 | C5 | C6 | H13 | 172.1° | 180.0° |
| H12 | C6 | N2 | H14 | 169.2° | 120.0° |
| H13 | C6 | N2 | H14 | 68.3° | 120.1° |
| H15 | C8 | H16 | CL1 | 122.7° | 120.0° |
