4GT
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C11 | C12 | sing | 1.54Å | 1.51Å | |
| C11 | C10 | sing | 1.54Å | 1.51Å | |
| C12 | C13 | sing | 1.54Å | 1.49Å | |
| C10 | C9 | sing | 1.55Å | 1.49Å | |
| C13 | C9 | sing | 1.55Å | 1.48Å | |
| C9 | N8 | sing | 1.46Å | 1.44Å | |
| N8 | C7 | sing | 1.38Å | 1.42Å | |
| N14 | C7 | doub | 1.33Å | 1.35Å | Aromatic |
| N14 | C15 | sing | 1.33Å | 1.33Å | Aromatic |
| C7 | N6 | sing | 1.33Å | 1.38Å | Aromatic |
| N16 | C15 | sing | 1.38Å | 1.45Å | |
| C15 | C4 | doub | 1.41Å | 1.46Å | Aromatic |
| N6 | C5 | doub | 1.32Å | 1.35Å | Aromatic |
| C4 | C5 | sing | 1.40Å | 1.40Å | Aromatic |
| C4 | C2 | sing | 1.47Å | 1.54Å | |
| O3 | C2 | doub | 1.22Å | 1.24Å | |
| C2 | N1 | sing | 1.35Å | 1.45Å | |
| C5 | H1 | sing | 1.08Å | 1.08Å | |
| C11 | H2 | sing | 1.09Å | 1.10Å | |
| C11 | H3 | sing | 1.09Å | 1.10Å | |
| C12 | H4 | sing | 1.09Å | 1.10Å | |
| C12 | H5 | sing | 1.09Å | 1.10Å | |
| C10 | H6 | sing | 1.09Å | 1.10Å | |
| C10 | H7 | sing | 1.09Å | 1.10Å | |
| C13 | H8 | sing | 1.09Å | 1.10Å | |
| C13 | H9 | sing | 1.09Å | 1.10Å | |
| C9 | H10 | sing | 1.09Å | 1.10Å | |
| N16 | H11 | sing | 0.97Å | 1.00Å | |
| N16 | H12 | sing | 0.97Å | 1.00Å | |
| N1 | H13 | sing | 0.97Å | 1.00Å | |
| N1 | H14 | sing | 0.97Å | 1.00Å | |
| N8 | H15 | sing | 0.97Å | 1.00Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C12 | C11 | C10 | 106.5° | 106.6° |
| C11 | C12 | C13 | 107.0° | 106.6° |
| C12 | C11 | H2 | 110.2° | 110.0° |
| C12 | C11 | H3 | 110.2° | 110.1° |
| C11 | C12 | H4 | 110.1° | 110.0° |
| C11 | C12 | H5 | 110.1° | 110.1° |
| C11 | C10 | C9 | 106.1° | 104.2° |
| C10 | C11 | H2 | 110.2° | 110.0° |
| C10 | C11 | H3 | 110.2° | 110.0° |
| C11 | C10 | H6 | 110.3° | 110.5° |
| C11 | C10 | H7 | 110.3° | 110.5° |
| C12 | C13 | C9 | 107.6° | 104.2° |
| C13 | C12 | H4 | 110.1° | 110.0° |
| C13 | C12 | H5 | 110.1° | 110.0° |
| C12 | C13 | H8 | 109.9° | 110.5° |
| C12 | C13 | H9 | 109.9° | 110.5° |
| C10 | C9 | C13 | 109.3° | 102.7° |
| C10 | C9 | N8 | 110.8° | 110.8° |
| C9 | C10 | H6 | 110.3° | 110.5° |
| C9 | C10 | H7 | 110.3° | 110.5° |
| C10 | C9 | H10 | 110.2° | 110.7° |
| C13 | C9 | N8 | 105.1° | 110.8° |
| C9 | C13 | H8 | 109.9° | 110.5° |
| C9 | C13 | H9 | 109.9° | 110.5° |
| C13 | C9 | H10 | 110.4° | 110.7° |
| C9 | N8 | C7 | 121.2° | 120.0° |
| N8 | C9 | H10 | 110.9° | 110.8° |
| C9 | N8 | H15 | 106.5° | 120.0° |
| N8 | C7 | N14 | 118.2° | 118.9° |
| N8 | C7 | N6 | 117.2° | 119.0° |
| C7 | N8 | H15 | 106.4° | 120.0° |
| C7 | N14 | C15 | 120.9° | 120.8° |
| N14 | C7 | N6 | 124.6° | 122.1° |
| N14 | C15 | N16 | 120.2° | 120.6° |
| N14 | C15 | C4 | 116.6° | 118.8° |
| C7 | N6 | C5 | 116.9° | 121.1° |
| N16 | C15 | C4 | 123.2° | 120.6° |
| C15 | N16 | H11 | 109.5° | 120.0° |
| C15 | N16 | H12 | 109.5° | 120.0° |
| C15 | C4 | C5 | 120.6° | 118.2° |
| C15 | C4 | C2 | 121.0° | 120.9° |
| N6 | C5 | C4 | 120.2° | 119.1° |
| N6 | C5 | H1 | 119.9° | 120.4° |
| C5 | C4 | C2 | 118.4° | 120.9° |
| C4 | C5 | H1 | 119.9° | 120.5° |
| C4 | C2 | O3 | 120.3° | 120.0° |
| C4 | C2 | N1 | 119.0° | 120.0° |
| O3 | C2 | N1 | 120.6° | 120.0° |
| C2 | N1 | H13 | 120.0° | 120.0° |
| C2 | N1 | H14 | 120.0° | 120.0° |
| H2 | C11 | H3 | 109.5° | 110.1° |
| H4 | C12 | H5 | 109.4° | 110.1° |
| H6 | C10 | H7 | 109.5° | 110.5° |
| H8 | C13 | H9 | 109.5° | 110.5° |
| H11 | N16 | H12 | 109.5° | 120.0° |
| H13 | N1 | H14 | 120.0° | 120.0° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C12 | C11 | C10 | H2 | 119.6° | 119.3° |
| C12 | C11 | C10 | H3 | 119.5° | 119.4° |
| C11 | C12 | C13 | H4 | 119.6° | 119.3° |
| C11 | C12 | C13 | H5 | 119.6° | 119.3° |
| C12 | C11 | C10 | C9 | 17.2° | 23.6° |
| C11 | C12 | C13 | C9 | 13.4° | 23.6° |
| C12 | C11 | H2 | H3 | 121.4° | 121.5° |
| C11 | C12 | H4 | H5 | 121.2° | 121.5° |
| C12 | C11 | C10 | H6 | 136.7° | 95.0° |
| C12 | C11 | C10 | H7 | 102.2° | 142.3° |
| C11 | C12 | C13 | H8 | 133.0° | 142.3° |
| C11 | C12 | C13 | H9 | 106.3° | 95.1° |
| C10 | C11 | C12 | C13 | 19.0° | 0.0° |
| C11 | C10 | C9 | H6 | 119.5° | 118.7° |
| C11 | C10 | C9 | H7 | 119.5° | 118.7° |
| C11 | C10 | C9 | C13 | 9.2° | 37.9° |
| C11 | C10 | C9 | N8 | 106.1° | 156.3° |
| C10 | C11 | H2 | H3 | 121.3° | 121.3° |
| C10 | C11 | C12 | H4 | 100.6° | 119.3° |
| C10 | C11 | C12 | H5 | 138.6° | 119.2° |
| C11 | C10 | H6 | H7 | 121.6° | 122.7° |
| C11 | C10 | C9 | H10 | 130.7° | 80.3° |
| C12 | C13 | C9 | C10 | 2.6° | 37.9° |
| C12 | C13 | C9 | H8 | 119.7° | 118.7° |
| C12 | C13 | C9 | H9 | 119.7° | 118.7° |
| C12 | C13 | C9 | N8 | 121.5° | 156.3° |
| C13 | C12 | C11 | H2 | 100.6° | 119.3° |
| C13 | C12 | C11 | H3 | 138.5° | 119.2° |
| C13 | C12 | H4 | H5 | 121.1° | 121.4° |
| C12 | C13 | H8 | H9 | 120.9° | 122.6° |
| C12 | C13 | C9 | H10 | 118.8° | 80.4° |
| C10 | C9 | C13 | N8 | 118.9° | 118.3° |
| C10 | C9 | C13 | H10 | 121.4° | 118.3° |
| C10 | C9 | N8 | H10 | 122.7° | 123.3° |
| C10 | C9 | N8 | C7 | 63.0° | 155.0° |
| C9 | C10 | C11 | H2 | 102.3° | 142.9° |
| C9 | C10 | C11 | H3 | 136.8° | 95.7° |
| C9 | C10 | H6 | H7 | 121.5° | 122.6° |
| C10 | C9 | C13 | H8 | 122.2° | 156.6° |
| C10 | C9 | C13 | H9 | 117.1° | 80.8° |
| C10 | C9 | N8 | H15 | 175.4° | 25.0° |
| C13 | C9 | N8 | H10 | 119.4° | 123.3° |
| C13 | C9 | N8 | C7 | 179.0° | 91.6° |
| C9 | C13 | C12 | H4 | 106.3° | 95.7° |
| C9 | C13 | C12 | H5 | 133.0° | 142.9° |
| C13 | C9 | C10 | H6 | 128.7° | 80.8° |
| C13 | C9 | C10 | H7 | 110.2° | 156.6° |
| C9 | C13 | H8 | H9 | 120.9° | 122.6° |
| C13 | C9 | N8 | H15 | 57.4° | 88.3° |
| C9 | N8 | C7 | H15 | 121.7° | 180.0° |
| C9 | N8 | C7 | N14 | 11.2° | 179.9° |
| C9 | N8 | C7 | N6 | 172.1° | 0.0° |
| N8 | C9 | C10 | H6 | 13.4° | 37.6° |
| N8 | C9 | C10 | H7 | 134.4° | 85.0° |
| N8 | C9 | C13 | H8 | 118.8° | 85.0° |
| N8 | C9 | C13 | H9 | 1.8° | 37.6° |
| N8 | C7 | N14 | N6 | 176.4° | 179.9° |
| N8 | C7 | N14 | C15 | 179.7° | 179.7° |
| N8 | C7 | N6 | C5 | 179.3° | 180.0° |
| C7 | N8 | C9 | H10 | 59.7° | 31.7° |
| C7 | N14 | C15 | N16 | 178.1° | 179.8° |
| C7 | N14 | C15 | C4 | 1.4° | 0.2° |
| N14 | C7 | N6 | C5 | 4.2° | 0.1° |
| N14 | C7 | N8 | H15 | 110.5° | 0.0° |
| C15 | N14 | C7 | N6 | 3.9° | 0.2° |
| N14 | C15 | N16 | C4 | 179.5° | 180.0° |
| N14 | C15 | C4 | C5 | 0.4° | 0.0° |
| N14 | C15 | C4 | C2 | 178.0° | 180.0° |
| N14 | C15 | N16 | H11 | 0.0° | 174.6° |
| N14 | C15 | N16 | H12 | 120.0° | 5.4° |
| C7 | N6 | C5 | C4 | 2.3° | 0.3° |
| C7 | N6 | C5 | H1 | 177.7° | 180.0° |
| N6 | C7 | N8 | H15 | 66.2° | 179.9° |
| N16 | C15 | C4 | C5 | 179.9° | 180.0° |
| N16 | C15 | C4 | C2 | 1.6° | 0.0° |
| C15 | N16 | H11 | H12 | 120.0° | 180.0° |
| C15 | C4 | C5 | N6 | 0.1° | 0.3° |
| C15 | C4 | C5 | C2 | 178.4° | 180.0° |
| C15 | C4 | C2 | O3 | 5.7° | 5.8° |
| C15 | C4 | C2 | N1 | 171.5° | 174.2° |
| C15 | C4 | C5 | H1 | 179.9° | 180.0° |
| C4 | C15 | N16 | H11 | 179.5° | 5.4° |
| C4 | C15 | N16 | H12 | 60.5° | 174.6° |
| N6 | C5 | C4 | H1 | 180.0° | 179.7° |
| N6 | C5 | C4 | C2 | 178.5° | 179.7° |
| C5 | C4 | C2 | O3 | 176.0° | 174.3° |
| C5 | C4 | C2 | N1 | 6.9° | 5.8° |
| C4 | C2 | O3 | N1 | 177.1° | 180.0° |
| C2 | C4 | C5 | H1 | 1.5° | 0.1° |
| C4 | C2 | N1 | H13 | 177.1° | 0.0° |
| C4 | C2 | N1 | H14 | 2.9° | 180.0° |
| O3 | C2 | N1 | H13 | 0.0° | 180.0° |
| O3 | C2 | N1 | H14 | 180.0° | 0.0° |
| C2 | N1 | H13 | H14 | 179.9° | 180.0° |
| H2 | C11 | C12 | H4 | 139.8° | 121.5° |
| H2 | C11 | C12 | H5 | 19.1° | 0.0° |
| H2 | C11 | C10 | H6 | 17.2° | 24.2° |
| H2 | C11 | C10 | H7 | 138.2° | 98.4° |
| H3 | C11 | C12 | H4 | 18.9° | 0.0° |
| H3 | C11 | C12 | H5 | 101.9° | 121.5° |
| H3 | C11 | C10 | H6 | 103.7° | 145.6° |
| H3 | C11 | C10 | H7 | 17.3° | 22.9° |
| H4 | C12 | C13 | H8 | 13.4° | 23.0° |
| H4 | C12 | C13 | H9 | 134.0° | 145.6° |
| H5 | C12 | C13 | H8 | 107.3° | 98.4° |
| H5 | C12 | C13 | H9 | 13.3° | 24.2° |
| H6 | C10 | C9 | H10 | 109.8° | 161.0° |
| H7 | C10 | C9 | H10 | 11.3° | 38.4° |
| H8 | C13 | C9 | H10 | 0.9° | 38.4° |
| H9 | C13 | C9 | H10 | 121.5° | 161.0° |
| H10 | C9 | N8 | H15 | 61.9° | 148.4° |
