4GD
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C12 | C11 | doub | 1.36Å | 1.39Å | Aromatic |
| C12 | N07 | sing | 1.36Å | 1.36Å | Aromatic |
| C11 | C10 | sing | 1.40Å | 1.44Å | Aromatic |
| N06 | N07 | sing | 1.40Å | 1.40Å | Aromatic |
| N06 | C05 | doub | 1.31Å | 1.33Å | Aromatic |
| N07 | C08 | sing | 1.37Å | 1.43Å | Aromatic |
| C10 | N09 | doub | 1.32Å | 1.37Å | Aromatic |
| C05 | C04 | sing | 1.41Å | 1.43Å | Aromatic |
| C08 | N09 | sing | 1.33Å | 1.37Å | Aromatic |
| C08 | C04 | doub | 1.41Å | 1.36Å | Aromatic |
| C04 | C02 | sing | 1.47Å | 1.49Å | |
| C02 | O03 | doub | 1.22Å | 1.25Å | |
| C02 | N01 | sing | 1.35Å | 1.35Å | |
| C23 | C24 | doub | 1.38Å | 1.43Å | Aromatic |
| C23 | C22 | sing | 1.38Å | 1.44Å | Aromatic |
| N01 | C13 | sing | 1.39Å | 1.36Å | |
| C24 | C19 | sing | 1.39Å | 1.45Å | Aromatic |
| C22 | C21 | doub | 1.38Å | 1.44Å | Aromatic |
| C13 | N17 | sing | 1.36Å | 1.38Å | Aromatic |
| C13 | C14 | doub | 1.36Å | 1.42Å | Aromatic |
| C19 | N17 | sing | 1.40Å | 1.40Å | |
| C19 | C20 | doub | 1.39Å | 1.45Å | Aromatic |
| N17 | N16 | sing | 1.40Å | 1.38Å | Aromatic |
| C14 | C15 | sing | 1.40Å | 1.42Å | Aromatic |
| C21 | C20 | sing | 1.38Å | 1.43Å | Aromatic |
| N16 | C15 | doub | 1.31Å | 1.38Å | Aromatic |
| C15 | C18 | sing | 1.51Å | 1.50Å | |
| N01 | H1 | sing | 0.97Å | 1.00Å | |
| C05 | H2 | sing | 1.08Å | 1.08Å | |
| C10 | H3 | sing | 1.08Å | 1.08Å | |
| C11 | H4 | sing | 1.08Å | 1.08Å | |
| C12 | H5 | sing | 1.08Å | 1.08Å | |
| C14 | H6 | sing | 1.08Å | 1.08Å | |
| C18 | H7 | sing | 1.09Å | 1.10Å | |
| C18 | H8 | sing | 1.09Å | 1.10Å | |
| C18 | H9 | sing | 1.09Å | 1.10Å | |
| C20 | H10 | sing | 1.08Å | 1.08Å | |
| C21 | H11 | sing | 1.08Å | 1.08Å | |
| C22 | H12 | sing | 1.08Å | 1.08Å | |
| C23 | H13 | sing | 1.08Å | 1.08Å | |
| C24 | H14 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C11 | C12 | N07 | 117.8° | 119.2° |
| C12 | C11 | C10 | 117.9° | 119.3° |
| C12 | C11 | H4 | 121.0° | 120.3° |
| C11 | C12 | H5 | 121.1° | 120.4° |
| C12 | N07 | N06 | 126.6° | 132.2° |
| C12 | N07 | C08 | 122.5° | 119.7° |
| N07 | C12 | H5 | 121.1° | 120.4° |
| C11 | C10 | N09 | 124.9° | 120.2° |
| C11 | C10 | H3 | 117.6° | 119.9° |
| C10 | C11 | H4 | 121.1° | 120.4° |
| N07 | N06 | C05 | 105.0° | 109.5° |
| N06 | N07 | C08 | 110.9° | 108.1° |
| N06 | C05 | C04 | 111.8° | 108.7° |
| N06 | C05 | H2 | 124.1° | 125.6° |
| N07 | C08 | N09 | 121.4° | 120.8° |
| N07 | C08 | C04 | 105.3° | 106.7° |
| C10 | N09 | C08 | 115.5° | 120.8° |
| N09 | C10 | H3 | 117.5° | 119.9° |
| C05 | C04 | C08 | 107.0° | 107.0° |
| C05 | C04 | C02 | 126.1° | 126.5° |
| C04 | C05 | H2 | 124.1° | 125.7° |
| N09 | C08 | C04 | 133.4° | 132.5° |
| C08 | C04 | C02 | 126.8° | 126.5° |
| C04 | C02 | O03 | 116.8° | 120.0° |
| C04 | C02 | N01 | 116.3° | 120.0° |
| O03 | C02 | N01 | 126.9° | 120.0° |
| C02 | N01 | C13 | 128.4° | 120.0° |
| C02 | N01 | H1 | 115.8° | 120.0° |
| C24 | C23 | C22 | 120.1° | 120.1° |
| C23 | C24 | C19 | 119.7° | 119.9° |
| C24 | C23 | H13 | 119.9° | 120.0° |
| C23 | C24 | H14 | 120.1° | 120.0° |
| C23 | C22 | C21 | 120.1° | 120.1° |
| C23 | C22 | H12 | 119.9° | 119.9° |
| C22 | C23 | H13 | 119.9° | 119.9° |
| N01 | C13 | N17 | 122.3° | 126.2° |
| N01 | C13 | C14 | 128.9° | 126.3° |
| C13 | N01 | H1 | 115.8° | 120.0° |
| C24 | C19 | N17 | 120.8° | 120.0° |
| C24 | C19 | C20 | 120.1° | 119.9° |
| C19 | C24 | H14 | 120.1° | 120.1° |
| C22 | C21 | C20 | 120.4° | 120.1° |
| C22 | C21 | H11 | 119.8° | 119.9° |
| C21 | C22 | H12 | 120.0° | 120.0° |
| N17 | C13 | C14 | 108.8° | 107.5° |
| C13 | N17 | C19 | 129.8° | 126.2° |
| C13 | N17 | N16 | 109.8° | 107.7° |
| C13 | C14 | C15 | 104.0° | 107.9° |
| C13 | C14 | H6 | 128.0° | 126.0° |
| N17 | C19 | C20 | 119.0° | 120.1° |
| C19 | N17 | N16 | 120.4° | 126.1° |
| C19 | C20 | C21 | 119.5° | 119.9° |
| C19 | C20 | H10 | 120.2° | 120.0° |
| N17 | N16 | C15 | 106.6° | 108.4° |
| C14 | C15 | N16 | 110.7° | 108.5° |
| C14 | C15 | C18 | 127.3° | 125.8° |
| C15 | C14 | H6 | 128.0° | 126.1° |
| C21 | C20 | H10 | 120.3° | 120.1° |
| C20 | C21 | H11 | 119.8° | 120.0° |
| N16 | C15 | C18 | 122.0° | 125.8° |
| C15 | C18 | H7 | 109.5° | 109.5° |
| C15 | C18 | H8 | 109.5° | 109.4° |
| C15 | C18 | H9 | 109.5° | 109.4° |
| H7 | C18 | H8 | 109.5° | 109.5° |
| H7 | C18 | H9 | 109.4° | 109.6° |
| H8 | C18 | H9 | 109.4° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C11 | C12 | N07 | H5 | 180.0° | 179.5° |
| C12 | C11 | C10 | H4 | 180.0° | 179.8° |
| C11 | C12 | N07 | N06 | 177.9° | 179.9° |
| C11 | C12 | N07 | C08 | 0.8° | 0.4° |
| C12 | C11 | C10 | N09 | 1.4° | 0.2° |
| C12 | C11 | C10 | H3 | 178.5° | 179.8° |
| N07 | C12 | C11 | C10 | 0.3° | 0.4° |
| C12 | N07 | N06 | C08 | 178.8° | 179.7° |
| C12 | N07 | N06 | C05 | 180.0° | 180.0° |
| C12 | N07 | C08 | N09 | 1.1° | 0.2° |
| C12 | N07 | C08 | C04 | 179.5° | 179.9° |
| N07 | C12 | C11 | H4 | 179.6° | 179.8° |
| C11 | C10 | N09 | H3 | 180.0° | 179.9° |
| C11 | C10 | N09 | C08 | 1.2° | 0.0° |
| C10 | C11 | C12 | H5 | 179.7° | 179.9° |
| N07 | N06 | C05 | C04 | 0.3° | 0.0° |
| N06 | N07 | C08 | N09 | 177.8° | 180.0° |
| N06 | N07 | C08 | C04 | 1.6° | 0.4° |
| N07 | N06 | C05 | H2 | 179.7° | 180.0° |
| N06 | N07 | C12 | H5 | 2.1° | 0.4° |
| C05 | N06 | N07 | C08 | 1.2° | 0.3° |
| N06 | C05 | C04 | H2 | 180.0° | 180.0° |
| N06 | C05 | C04 | C08 | 0.7° | 0.2° |
| N06 | C05 | C04 | C02 | 179.2° | 179.9° |
| N07 | C08 | N09 | C10 | 0.0° | 0.0° |
| N07 | C08 | C04 | C05 | 1.3° | 0.4° |
| N07 | C08 | N09 | C04 | 179.2° | 179.5° |
| N07 | C08 | C04 | C02 | 179.8° | 180.0° |
| C08 | N07 | C12 | H5 | 179.2° | 180.0° |
| C10 | N09 | C08 | C04 | 179.2° | 179.5° |
| N09 | C10 | C11 | H4 | 178.5° | 180.0° |
| C05 | C04 | C08 | N09 | 178.0° | 179.9° |
| C05 | C04 | C08 | C02 | 178.4° | 179.7° |
| C05 | C04 | C02 | O03 | 11.3° | 180.0° |
| C05 | C04 | C02 | N01 | 166.9° | 0.1° |
| N09 | C08 | C04 | C02 | 0.5° | 0.4° |
| C08 | N09 | C10 | H3 | 178.8° | 180.0° |
| C08 | C04 | C02 | O03 | 170.6° | 0.4° |
| C08 | C04 | C02 | N01 | 11.3° | 179.7° |
| C08 | C04 | C05 | H2 | 179.3° | 179.8° |
| C04 | C02 | O03 | N01 | 178.0° | 179.9° |
| C04 | C02 | N01 | C13 | 174.2° | 180.0° |
| C04 | C02 | N01 | H1 | 5.7° | 0.4° |
| C02 | C04 | C05 | H2 | 0.8° | 0.1° |
| O03 | C02 | N01 | C13 | 3.7° | 0.1° |
| O03 | C02 | N01 | H1 | 176.3° | 179.7° |
| C02 | N01 | C13 | H1 | 180.0° | 179.6° |
| C02 | N01 | C13 | N17 | 178.8° | 179.7° |
| C02 | N01 | C13 | C14 | 2.5° | 0.0° |
| C24 | C23 | C22 | H13 | 180.0° | 179.4° |
| C23 | C24 | C19 | H14 | 180.0° | 179.5° |
| C24 | C23 | C22 | C21 | 0.2° | 0.3° |
| C23 | C24 | C19 | N17 | 178.8° | 179.7° |
| C23 | C24 | C19 | C20 | 0.6° | 0.5° |
| C24 | C23 | C22 | H12 | 179.9° | 179.7° |
| C22 | C23 | C24 | C19 | 0.8° | 0.5° |
| C23 | C22 | C21 | H12 | 180.0° | 180.0° |
| C23 | C22 | C21 | C20 | 0.6° | 0.0° |
| C23 | C22 | C21 | H11 | 179.4° | 179.9° |
| C22 | C23 | C24 | H14 | 179.2° | 180.0° |
| N01 | C13 | N17 | C14 | 177.0° | 179.7° |
| N01 | C13 | N17 | C19 | 0.5° | 0.0° |
| N01 | C13 | N17 | N16 | 177.4° | 179.9° |
| N01 | C13 | C14 | C15 | 176.7° | 180.0° |
| N01 | C13 | C14 | H6 | 3.3° | 0.1° |
| C24 | C19 | N17 | C13 | 57.0° | 35.3° |
| C24 | C19 | N17 | C20 | 179.4° | 179.7° |
| C24 | C19 | N17 | N16 | 125.2° | 144.8° |
| C24 | C19 | C20 | C21 | 0.2° | 0.2° |
| C24 | C19 | C20 | H10 | 179.8° | 179.8° |
| C19 | C24 | C23 | H13 | 179.2° | 180.0° |
| C22 | C21 | C20 | C19 | 0.8° | 0.1° |
| C22 | C21 | C20 | H11 | 180.0° | 179.9° |
| C22 | C21 | C20 | H10 | 179.2° | 180.0° |
| C21 | C22 | C23 | H13 | 179.8° | 179.7° |
| C13 | N17 | C19 | N16 | 177.8° | 179.9° |
| C13 | N17 | C19 | C20 | 122.4° | 145.0° |
| N17 | C13 | C14 | C15 | 0.1° | 0.3° |
| C13 | N17 | N16 | C15 | 0.8° | 0.4° |
| N17 | C13 | N01 | H1 | 1.1° | 0.0° |
| N17 | C13 | C14 | H6 | 179.9° | 179.8° |
| C14 | C13 | N17 | C19 | 177.5° | 179.7° |
| C14 | C13 | N17 | N16 | 0.4° | 0.4° |
| C13 | C14 | C15 | H6 | 180.0° | 179.9° |
| C13 | C14 | C15 | N16 | 0.6° | 0.0° |
| C13 | C14 | C15 | C18 | 177.9° | 180.0° |
| C14 | C13 | N01 | H1 | 177.5° | 179.6° |
| N17 | C19 | C20 | C21 | 179.5° | 179.9° |
| C19 | N17 | N16 | C15 | 177.4° | 179.7° |
| N17 | C19 | C20 | H10 | 0.5° | 0.0° |
| N17 | C19 | C24 | H14 | 1.3° | 0.3° |
| C20 | C19 | N17 | N16 | 55.4° | 34.9° |
| C19 | C20 | C21 | H10 | 180.0° | 180.0° |
| C19 | C20 | C21 | H11 | 179.3° | 179.9° |
| C20 | C19 | C24 | H14 | 179.4° | 180.0° |
| N17 | N16 | C15 | C14 | 0.8° | 0.2° |
| N17 | N16 | C15 | C18 | 177.7° | 179.8° |
| C14 | C15 | N16 | C18 | 178.5° | 180.0° |
| C14 | C15 | C18 | H7 | 178.2° | 90.0° |
| C14 | C15 | C18 | H8 | 61.7° | 150.0° |
| C14 | C15 | C18 | H9 | 58.3° | 30.1° |
| C20 | C21 | C22 | H12 | 179.4° | 180.0° |
| N16 | C15 | C14 | H6 | 179.5° | 180.0° |
| N16 | C15 | C18 | H7 | 0.0° | 89.9° |
| N16 | C15 | C18 | H8 | 120.0° | 30.0° |
| N16 | C15 | C18 | H9 | 120.0° | 150.0° |
| C18 | C15 | C14 | H6 | 2.1° | 0.1° |
| C15 | C18 | H7 | H8 | 120.0° | 119.9° |
| C15 | C18 | H7 | H9 | 120.0° | 120.0° |
| C15 | C18 | H8 | H9 | 120.0° | 119.9° |
| H3 | C10 | C11 | H4 | 1.5° | 0.0° |
| H4 | C11 | C12 | H5 | 0.4° | 0.3° |
| H7 | C18 | H8 | H9 | 120.0° | 120.1° |
| H10 | C20 | C21 | H11 | 0.7° | 0.1° |
| H11 | C21 | C22 | H12 | 0.6° | 0.1° |
| H12 | C22 | C23 | H13 | 0.2° | 0.3° |
| H13 | C23 | C24 | H14 | 0.8° | 0.5° |
