3GG
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C1 | C6 | doub | 1.38Å | 1.40Å | Aromatic |
| C1 | C2 | sing | 1.38Å | 1.40Å | Aromatic |
| C6 | C5 | sing | 1.38Å | 1.40Å | Aromatic |
| C2 | C3 | doub | 1.39Å | 1.41Å | Aromatic |
| C5 | C4 | doub | 1.38Å | 1.41Å | Aromatic |
| O21 | C8 | doub | 1.22Å | 1.20Å | |
| C3 | C4 | sing | 1.39Å | 1.40Å | Aromatic |
| C3 | N7 | sing | 1.40Å | 1.41Å | |
| C8 | N7 | sing | 1.35Å | 1.34Å | |
| C8 | N9 | sing | 1.35Å | 1.33Å | |
| C15 | C14 | doub | 1.38Å | 1.40Å | Aromatic |
| C15 | C10 | sing | 1.39Å | 1.41Å | Aromatic |
| C14 | C13 | sing | 1.40Å | 1.41Å | Aromatic |
| N9 | C10 | sing | 1.40Å | 1.38Å | |
| C10 | C11 | doub | 1.39Å | 1.37Å | Aromatic |
| N20 | N19 | sing | 1.28Å | 1.41Å | Aromatic |
| N20 | C16 | doub | 1.32Å | 1.38Å | Aromatic |
| C13 | C16 | sing | 1.48Å | 1.47Å | |
| C13 | C12 | doub | 1.40Å | 1.37Å | Aromatic |
| N19 | N18 | doub | 1.29Å | 1.29Å | Aromatic |
| C16 | N17 | sing | 1.36Å | 1.38Å | Aromatic |
| C11 | C12 | sing | 1.38Å | 1.37Å | Aromatic |
| N18 | N17 | sing | 1.41Å | 1.42Å | Aromatic |
| N7 | H1 | sing | 0.97Å | 1.00Å | |
| C4 | H2 | sing | 1.08Å | 1.08Å | |
| C5 | H3 | sing | 1.08Å | 1.08Å | |
| C6 | H4 | sing | 1.08Å | 1.08Å | |
| C1 | H5 | sing | 1.08Å | 1.08Å | |
| C2 | H6 | sing | 1.08Å | 1.08Å | |
| N9 | H7 | sing | 0.97Å | 1.00Å | |
| C11 | H8 | sing | 1.08Å | 1.08Å | |
| C12 | H9 | sing | 1.08Å | 1.08Å | |
| C14 | H10 | sing | 1.08Å | 1.08Å | |
| C15 | H11 | sing | 1.08Å | 1.08Å | |
| N17 | H12 | sing | 0.97Å | 1.00Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C6 | C1 | C2 | 120.3° | 120.1° |
| C1 | C6 | C5 | 119.1° | 120.1° |
| C1 | C6 | H4 | 120.5° | 120.0° |
| C6 | C1 | H5 | 119.8° | 119.9° |
| C1 | C2 | C3 | 120.9° | 119.9° |
| C2 | C1 | H5 | 119.8° | 120.0° |
| C1 | C2 | H6 | 119.6° | 120.0° |
| C6 | C5 | C4 | 120.7° | 120.1° |
| C6 | C5 | H3 | 119.7° | 120.0° |
| C5 | C6 | H4 | 120.5° | 119.9° |
| C2 | C3 | C4 | 118.6° | 119.9° |
| C2 | C3 | N7 | 120.8° | 120.0° |
| C3 | C2 | H6 | 119.6° | 120.1° |
| C5 | C4 | C3 | 120.3° | 119.9° |
| C5 | C4 | H2 | 119.8° | 120.1° |
| C4 | C5 | H3 | 119.6° | 119.9° |
| O21 | C8 | N7 | 123.0° | 120.0° |
| O21 | C8 | N9 | 122.3° | 120.0° |
| C4 | C3 | N7 | 120.2° | 120.1° |
| C3 | C4 | H2 | 119.8° | 120.0° |
| C3 | N7 | C8 | 128.9° | 120.0° |
| C3 | N7 | H1 | 115.5° | 120.0° |
| N7 | C8 | N9 | 114.7° | 120.0° |
| C8 | N7 | H1 | 115.5° | 120.0° |
| C8 | N9 | C10 | 126.6° | 120.0° |
| C8 | N9 | H7 | 116.7° | 120.0° |
| C14 | C15 | C10 | 118.0° | 120.0° |
| C15 | C14 | C13 | 119.3° | 120.0° |
| C15 | C14 | H10 | 120.4° | 120.0° |
| C14 | C15 | H11 | 121.0° | 119.9° |
| C15 | C10 | N9 | 125.3° | 119.9° |
| C15 | C10 | C11 | 121.1° | 120.2° |
| C10 | C15 | H11 | 121.0° | 120.0° |
| C14 | C13 | C16 | 122.9° | 120.1° |
| C14 | C13 | C12 | 121.2° | 119.9° |
| C13 | C14 | H10 | 120.4° | 120.0° |
| N9 | C10 | C11 | 113.5° | 119.9° |
| C10 | N9 | H7 | 116.6° | 120.0° |
| C10 | C11 | C12 | 120.9° | 120.0° |
| C10 | C11 | H8 | 119.5° | 120.0° |
| N19 | N20 | C16 | 104.4° | 110.5° |
| N20 | N19 | N18 | 109.1° | 110.4° |
| N20 | C16 | C13 | 124.4° | 126.5° |
| N20 | C16 | N17 | 112.2° | 107.0° |
| C16 | C13 | C12 | 115.9° | 120.0° |
| C13 | C16 | N17 | 123.4° | 126.5° |
| C13 | C12 | C11 | 119.5° | 119.9° |
| C13 | C12 | H9 | 120.3° | 120.1° |
| N19 | N18 | N17 | 112.4° | 106.9° |
| C16 | N17 | N18 | 101.9° | 105.2° |
| C16 | N17 | H12 | 129.0° | 127.4° |
| C12 | C11 | H8 | 119.5° | 120.0° |
| C11 | C12 | H9 | 120.3° | 120.0° |
| N18 | N17 | H12 | 129.0° | 127.4° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C6 | C1 | C2 | H5 | 180.0° | 179.7° |
| C1 | C6 | C5 | H4 | 180.0° | 180.0° |
| C6 | C1 | C2 | C3 | 2.2° | 0.6° |
| C1 | C6 | C5 | C4 | 1.0° | 0.0° |
| C1 | C6 | C5 | H3 | 179.0° | 179.9° |
| C6 | C1 | C2 | H6 | 177.8° | 180.0° |
| C2 | C1 | C6 | C5 | 0.8° | 0.3° |
| C1 | C2 | C3 | H6 | 180.0° | 179.4° |
| C1 | C2 | C3 | C4 | 3.5° | 0.5° |
| C1 | C2 | C3 | N7 | 176.7° | 179.7° |
| C2 | C1 | C6 | H4 | 179.2° | 179.7° |
| C6 | C5 | C4 | H3 | 180.0° | 180.0° |
| C6 | C5 | C4 | C3 | 2.4° | 0.1° |
| C6 | C5 | C4 | H2 | 177.5° | 180.0° |
| C5 | C6 | C1 | H5 | 179.1° | 180.0° |
| C2 | C3 | C4 | C5 | 3.7° | 0.2° |
| C2 | C3 | C4 | N7 | 173.2° | 179.8° |
| C2 | C3 | N7 | C8 | 29.7° | 33.5° |
| C2 | C3 | N7 | H1 | 150.3° | 146.4° |
| C2 | C3 | C4 | H2 | 176.3° | 179.8° |
| C3 | C2 | C1 | H5 | 177.8° | 179.7° |
| C5 | C4 | C3 | H2 | 180.0° | 180.0° |
| C5 | C4 | C3 | N7 | 176.8° | 180.0° |
| C4 | C5 | C6 | H4 | 179.0° | 180.0° |
| O21 | C8 | N7 | C3 | 4.6° | 5.2° |
| O21 | C8 | N7 | N9 | 177.9° | 179.7° |
| O21 | C8 | N9 | C10 | 3.5° | 4.7° |
| O21 | C8 | N7 | H1 | 175.4° | 174.9° |
| O21 | C8 | N9 | H7 | 176.5° | 175.4° |
| C4 | C3 | N7 | C8 | 157.3° | 146.7° |
| C4 | C3 | N7 | H1 | 22.7° | 33.4° |
| C3 | C4 | C5 | H3 | 177.5° | 180.0° |
| C4 | C3 | C2 | H6 | 176.4° | 180.0° |
| C3 | N7 | C8 | H1 | 180.0° | 179.9° |
| C3 | N7 | C8 | N9 | 173.3° | 175.1° |
| N7 | C3 | C4 | H2 | 3.1° | 0.0° |
| N7 | C3 | C2 | H6 | 3.3° | 0.3° |
| N7 | C8 | N9 | C10 | 178.6° | 175.7° |
| N7 | C8 | N9 | H7 | 1.4° | 4.3° |
| C8 | N9 | C10 | C15 | 11.4° | 36.1° |
| C8 | N9 | C10 | H7 | 180.0° | 179.9° |
| C8 | N9 | C10 | C11 | 172.0° | 144.2° |
| N9 | C8 | N7 | H1 | 6.7° | 4.8° |
| C14 | C15 | C10 | H11 | 180.0° | 179.4° |
| C15 | C14 | C13 | H10 | 180.0° | 179.7° |
| C14 | C15 | C10 | N9 | 177.9° | 179.7° |
| C14 | C15 | C10 | C11 | 1.6° | 0.6° |
| C15 | C14 | C13 | C16 | 179.3° | 179.8° |
| C15 | C14 | C13 | C12 | 1.6° | 0.3° |
| C10 | C15 | C14 | C13 | 0.1° | 0.5° |
| C15 | C10 | N9 | C11 | 176.5° | 179.7° |
| C15 | C10 | C11 | C12 | 1.9° | 0.3° |
| C15 | C10 | N9 | H7 | 168.6° | 144.0° |
| C15 | C10 | C11 | H8 | 178.0° | 179.8° |
| C10 | C15 | C14 | H10 | 179.9° | 179.7° |
| C14 | C13 | C16 | N20 | 20.1° | 179.7° |
| C14 | C13 | C16 | C12 | 179.2° | 180.0° |
| C14 | C13 | C16 | N17 | 159.3° | 0.1° |
| C14 | C13 | C12 | C11 | 1.3° | 0.0° |
| C14 | C13 | C12 | H9 | 178.7° | 180.0° |
| C13 | C14 | C15 | H11 | 179.9° | 180.0° |
| N9 | C10 | C11 | C12 | 178.6° | 180.0° |
| N9 | C10 | C11 | H8 | 1.3° | 0.1° |
| N9 | C10 | C15 | H11 | 2.1° | 0.3° |
| C10 | C11 | C12 | C13 | 0.4° | 0.1° |
| C10 | C11 | C12 | H8 | 180.0° | 179.9° |
| C11 | C10 | N9 | H7 | 7.9° | 35.7° |
| C10 | C11 | C12 | H9 | 179.6° | 180.0° |
| C11 | C10 | C15 | H11 | 178.4° | 180.0° |
| N19 | N20 | C16 | C13 | 179.5° | 179.9° |
| N19 | N20 | C16 | N17 | 0.1° | 0.3° |
| N20 | N19 | N18 | N17 | 1.5° | 0.2° |
| N20 | C16 | C13 | N17 | 179.3° | 179.8° |
| N20 | C16 | C13 | C12 | 159.1° | 0.3° |
| C16 | N20 | N19 | N18 | 1.0° | 0.4° |
| N20 | C16 | N17 | N18 | 0.7° | 0.2° |
| N20 | C16 | N17 | H12 | 179.3° | 179.8° |
| C16 | C13 | C12 | C11 | 179.5° | 180.0° |
| C13 | C16 | N17 | N18 | 178.7° | 180.0° |
| C16 | C13 | C12 | H9 | 0.5° | 0.1° |
| C16 | C13 | C14 | H10 | 0.8° | 0.0° |
| C13 | C16 | N17 | H12 | 1.3° | 0.0° |
| C12 | C13 | C16 | N17 | 21.6° | 180.0° |
| C13 | C12 | C11 | H9 | 180.0° | 179.9° |
| C13 | C12 | C11 | H8 | 179.5° | 180.0° |
| C12 | C13 | C14 | H10 | 178.4° | 180.0° |
| N19 | N18 | N17 | C16 | 1.3° | 0.0° |
| N19 | N18 | N17 | H12 | 178.6° | 180.0° |
| C16 | N17 | N18 | H12 | 179.9° | 180.0° |
| H2 | C4 | C5 | H3 | 2.5° | 0.0° |
| H3 | C5 | C6 | H4 | 1.0° | 0.0° |
| H4 | C6 | C1 | H5 | 0.9° | 0.0° |
| H5 | C1 | C2 | H6 | 2.2° | 0.3° |
| H8 | C11 | C12 | H9 | 0.5° | 0.1° |
| H10 | C14 | C15 | H11 | 0.1° | 0.3° |
