4GG
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C7 | C8 | doub | 1.38Å | 1.39Å | Aromatic |
| C7 | C6 | sing | 1.38Å | 1.39Å | Aromatic |
| C8 | C9 | sing | 1.38Å | 1.38Å | Aromatic |
| C6 | C5 | doub | 1.39Å | 1.40Å | Aromatic |
| C9 | C10 | doub | 1.38Å | 1.39Å | Aromatic |
| C5 | C10 | sing | 1.39Å | 1.39Å | Aromatic |
| C5 | N3 | sing | 1.40Å | 1.44Å | |
| N2 | N3 | sing | 1.40Å | 1.36Å | Aromatic |
| N2 | C4 | doub | 1.31Å | 1.32Å | Aromatic |
| N3 | C11 | sing | 1.35Å | 1.35Å | Aromatic |
| C4 | C3 | sing | 1.40Å | 1.43Å | Aromatic |
| C11 | C3 | doub | 1.35Å | 1.41Å | Aromatic |
| C3 | C2 | sing | 1.51Å | 1.52Å | |
| C2 | N1 | sing | 1.47Å | 1.46Å | |
| N1 | C1 | sing | 1.46Å | 1.46Å | |
| N1 | C12 | sing | 1.35Å | 1.35Å | |
| C12 | O | doub | 1.21Å | 1.22Å | |
| C12 | C13 | sing | 1.51Å | 1.58Å | |
| C13 | H1 | sing | 1.09Å | 1.10Å | |
| C13 | H2 | sing | 1.09Å | 1.10Å | |
| C1 | H4 | sing | 1.09Å | 1.10Å | |
| C1 | H5 | sing | 1.09Å | 1.10Å | |
| C1 | H6 | sing | 1.09Å | 1.10Å | |
| C2 | H7 | sing | 1.09Å | 1.10Å | |
| C2 | H8 | sing | 1.09Å | 1.10Å | |
| C11 | H9 | sing | 1.08Å | 1.08Å | |
| C4 | H10 | sing | 1.08Å | 1.08Å | |
| C10 | H11 | sing | 1.08Å | 1.08Å | |
| C9 | H12 | sing | 1.08Å | 1.08Å | |
| C8 | H13 | sing | 1.08Å | 1.08Å | |
| C7 | H14 | sing | 1.08Å | 1.08Å | |
| C6 | H15 | sing | 1.08Å | 1.08Å | |
| C13 | S1 | sing | 1.81Å | 35.57Å | |
| S1 | C15 | sing | 1.81Å | 0.00Å | |
| C15 | C16 | sing | 1.53Å | 0.00Å | |
| C15 | H3 | sing | 1.09Å | 0.00Å | |
| C15 | H16 | sing | 1.09Å | 0.00Å | |
| C16 | H17 | sing | 1.09Å | 0.00Å | |
| C16 | H18 | sing | 1.09Å | 0.00Å | |
| C16 | H19 | sing | 1.09Å | 0.00Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C8 | C7 | C6 | 120.4° | 120.1° |
| C7 | C8 | C9 | 120.0° | 120.1° |
| C7 | C8 | H13 | 120.0° | 119.9° |
| C8 | C7 | H14 | 119.8° | 119.9° |
| C7 | C6 | C5 | 119.7° | 119.9° |
| C6 | C7 | H14 | 119.8° | 120.0° |
| C7 | C6 | H15 | 120.2° | 120.0° |
| C8 | C9 | C10 | 120.4° | 120.1° |
| C8 | C9 | H12 | 119.8° | 120.0° |
| C9 | C8 | H13 | 120.0° | 120.0° |
| C6 | C5 | C10 | 119.8° | 119.9° |
| C6 | C5 | N3 | 119.9° | 120.1° |
| C5 | C6 | H15 | 120.2° | 120.0° |
| C9 | C10 | C5 | 119.7° | 119.9° |
| C9 | C10 | H11 | 120.2° | 120.0° |
| C10 | C9 | H12 | 119.7° | 120.0° |
| C10 | C5 | N3 | 119.9° | 120.1° |
| C5 | C10 | H11 | 120.1° | 120.1° |
| C5 | N3 | N2 | 120.0° | 126.1° |
| C5 | N3 | C11 | 129.1° | 126.1° |
| N3 | N2 | C4 | 107.3° | 108.3° |
| N2 | N3 | C11 | 110.6° | 107.8° |
| N2 | C4 | C3 | 110.4° | 108.2° |
| N2 | C4 | H10 | 124.8° | 125.9° |
| N3 | C11 | C3 | 107.7° | 107.7° |
| N3 | C11 | H9 | 126.1° | 126.1° |
| C4 | C3 | C11 | 104.0° | 107.9° |
| C4 | C3 | C2 | 126.5° | 126.0° |
| C3 | C4 | H10 | 124.8° | 125.9° |
| C11 | C3 | C2 | 129.5° | 126.0° |
| C3 | C11 | H9 | 126.1° | 126.1° |
| C3 | C2 | N1 | 113.9° | 109.5° |
| C3 | C2 | H7 | 108.4° | 109.5° |
| C3 | C2 | H8 | 108.4° | 109.5° |
| C2 | N1 | C1 | 116.1° | 120.0° |
| C2 | N1 | C12 | 121.0° | 120.0° |
| N1 | C2 | H7 | 108.4° | 109.5° |
| N1 | C2 | H8 | 108.3° | 109.5° |
| C1 | N1 | C12 | 122.7° | 120.0° |
| N1 | C1 | H4 | 109.5° | 109.5° |
| N1 | C1 | H5 | 109.5° | 109.5° |
| N1 | C1 | H6 | 109.5° | 109.4° |
| N1 | C12 | O | 122.2° | 120.0° |
| N1 | C12 | C13 | 122.3° | 120.0° |
| O | C12 | C13 | 115.4° | 120.0° |
| C12 | C13 | H1 | 113.1° | 109.5° |
| C12 | C13 | H2 | 113.1° | 109.5° |
| C12 | C13 | S1 | 94.4° | 109.5° |
| H1 | C13 | H2 | 109.5° | 109.5° |
| H1 | C13 | S1 | 113.1° | 109.4° |
| H2 | C13 | S1 | 113.1° | 109.5° |
| H4 | C1 | H5 | 109.5° | 109.5° |
| H4 | C1 | H6 | 109.5° | 109.4° |
| H5 | C1 | H6 | 109.5° | 109.5° |
| H7 | C2 | H8 | 109.5° | 109.5° |
| C13 | S1 | C15 | 90.0° | 103.0° |
| S1 | C15 | C16 | 90.0° | 109.5° |
| S1 | C15 | H3 | 90.0° | 109.5° |
| S1 | C15 | H16 | 90.0° | 109.4° |
| C16 | C15 | H3 | 90.0° | 109.5° |
| C16 | C15 | H16 | 90.0° | 109.4° |
| C15 | C16 | H17 | 90.0° | 109.5° |
| C15 | C16 | H18 | 90.0° | 109.5° |
| C15 | C16 | H19 | 90.0° | 109.5° |
| H3 | C15 | H16 | 90.0° | 109.5° |
| H17 | C16 | H18 | 90.0° | 109.5° |
| H17 | C16 | H19 | 90.0° | 109.4° |
| H18 | C16 | H19 | 90.0° | 109.4° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C8 | C7 | C6 | H14 | 180.0° | 179.7° |
| C7 | C8 | C9 | H13 | 180.0° | 180.0° |
| C8 | C7 | C6 | C5 | 0.3° | 0.6° |
| C7 | C8 | C9 | C10 | 1.1° | 0.0° |
| C7 | C8 | C9 | H12 | 178.9° | 180.0° |
| C8 | C7 | C6 | H15 | 179.7° | 180.0° |
| C6 | C7 | C8 | C9 | 1.8° | 0.3° |
| C7 | C6 | C5 | H15 | 180.0° | 179.5° |
| C7 | C6 | C5 | C10 | 1.8° | 0.6° |
| C7 | C6 | C5 | N3 | 170.7° | 179.8° |
| C6 | C7 | C8 | H13 | 178.2° | 179.8° |
| C8 | C9 | C10 | H12 | 180.0° | 180.0° |
| C8 | C9 | C10 | C5 | 1.0° | 0.0° |
| C8 | C9 | C10 | H11 | 179.0° | 179.9° |
| C9 | C8 | C7 | H14 | 178.2° | 180.0° |
| C6 | C5 | C10 | C9 | 2.5° | 0.3° |
| C6 | C5 | C10 | N3 | 172.6° | 179.6° |
| C6 | C5 | N3 | N2 | 26.8° | 179.7° |
| C6 | C5 | N3 | C11 | 146.7° | 0.4° |
| C6 | C5 | C10 | H11 | 177.5° | 179.8° |
| C5 | C6 | C7 | H14 | 179.7° | 179.7° |
| C9 | C10 | C5 | H11 | 180.0° | 179.9° |
| C9 | C10 | C5 | N3 | 170.1° | 180.0° |
| C10 | C9 | C8 | H13 | 178.9° | 179.9° |
| C10 | C5 | N3 | N2 | 160.7° | 0.0° |
| C10 | C5 | N3 | C11 | 25.8° | 180.0° |
| C5 | C10 | C9 | H12 | 179.0° | 179.9° |
| C10 | C5 | C6 | H15 | 178.2° | 179.9° |
| C5 | N3 | N2 | C11 | 174.6° | 180.0° |
| C5 | N3 | N2 | C4 | 173.6° | 179.7° |
| C5 | N3 | C11 | C3 | 173.0° | 180.0° |
| C5 | N3 | C11 | H9 | 7.0° | 0.0° |
| N3 | C5 | C10 | H11 | 9.9° | 0.1° |
| N3 | C5 | C6 | H15 | 9.3° | 0.3° |
| N3 | N2 | C4 | C3 | 0.6° | 0.4° |
| N2 | N3 | C11 | C3 | 1.1° | 0.0° |
| N2 | N3 | C11 | H9 | 179.0° | 180.0° |
| N3 | N2 | C4 | H10 | 179.4° | 180.0° |
| C4 | N2 | N3 | C11 | 1.1° | 0.2° |
| N2 | C4 | C3 | H10 | 180.0° | 179.7° |
| N2 | C4 | C3 | C11 | 0.0° | 0.4° |
| N2 | C4 | C3 | C2 | 178.4° | 179.8° |
| N3 | C11 | C3 | C4 | 0.6° | 0.2° |
| N3 | C11 | C3 | H9 | 180.0° | 180.0° |
| N3 | C11 | C3 | C2 | 177.8° | 180.0° |
| C4 | C3 | C11 | C2 | 178.4° | 179.8° |
| C4 | C3 | C2 | N1 | 116.5° | 90.2° |
| C4 | C3 | C2 | H7 | 4.2° | 149.7° |
| C4 | C3 | C2 | H8 | 122.9° | 29.8° |
| C4 | C3 | C11 | H9 | 179.4° | 179.8° |
| C11 | C3 | C2 | N1 | 65.5° | 90.0° |
| C11 | C3 | C2 | H7 | 173.9° | 30.0° |
| C11 | C3 | C2 | H8 | 55.2° | 150.0° |
| C11 | C3 | C4 | H10 | 180.0° | 180.0° |
| C3 | C2 | N1 | H7 | 120.7° | 120.0° |
| C3 | C2 | N1 | H8 | 120.7° | 120.0° |
| C3 | C2 | N1 | C1 | 71.6° | 90.0° |
| C3 | C2 | N1 | C12 | 103.6° | 90.0° |
| C3 | C2 | H7 | H8 | 118.0° | 120.0° |
| C2 | C3 | C11 | H9 | 2.2° | 0.0° |
| C2 | C3 | C4 | H10 | 1.6° | 0.2° |
| C2 | N1 | C1 | C12 | 175.1° | 179.9° |
| C2 | N1 | C12 | O | 16.6° | 0.0° |
| C2 | N1 | C12 | C13 | 167.1° | 179.7° |
| C2 | N1 | C1 | H4 | 180.0° | 90.1° |
| C2 | N1 | C1 | H5 | 60.0° | 30.0° |
| C2 | N1 | C1 | H6 | 60.0° | 150.0° |
| N1 | C2 | H7 | H8 | 118.0° | 120.0° |
| C1 | N1 | C12 | O | 168.6° | 180.0° |
| C1 | N1 | C12 | C13 | 7.7° | 0.3° |
| N1 | C1 | H4 | H5 | 120.0° | 120.1° |
| N1 | C1 | H4 | H6 | 120.0° | 119.9° |
| N1 | C1 | H5 | H6 | 120.0° | 120.0° |
| C1 | N1 | C2 | H7 | 167.7° | 149.9° |
| C1 | N1 | C2 | H8 | 49.1° | 30.0° |
| N1 | C12 | O | C13 | 176.6° | 179.7° |
| N1 | C12 | C13 | H1 | 148.7° | 59.7° |
| N1 | C12 | C13 | H2 | 23.5° | 60.3° |
| C12 | N1 | C1 | H4 | 4.9° | 90.0° |
| C12 | N1 | C1 | H5 | 124.9° | 149.9° |
| C12 | N1 | C1 | H6 | 115.1° | 29.9° |
| C12 | N1 | C2 | H7 | 17.1° | 30.0° |
| C12 | N1 | C2 | H8 | 135.8° | 150.0° |
| N1 | C12 | C13 | S1 | 93.9° | 179.7° |
| O | C12 | C13 | H1 | 27.9° | 120.0° |
| O | C12 | C13 | H2 | 153.1° | 120.0° |
| O | C12 | C13 | S1 | 89.5° | 0.0° |
| C12 | C13 | H1 | H2 | 127.1° | 120.0° |
| C12 | C13 | H1 | S1 | 105.8° | 120.0° |
| C12 | C13 | H2 | S1 | 105.8° | 120.0° |
| C12 | C13 | S1 | C15 | 90.0° | 180.0° |
| H1 | C13 | H2 | S1 | 127.1° | 120.0° |
| H1 | C13 | S1 | C15 | 90.0° | 60.0° |
| H2 | C13 | S1 | C15 | 90.0° | 60.0° |
| H4 | C1 | H5 | H6 | 120.0° | 120.0° |
| H11 | C10 | C9 | H12 | 1.0° | 0.0° |
| H12 | C9 | C8 | H13 | 1.2° | 0.0° |
| H13 | C8 | C7 | H14 | 1.8° | 0.0° |
| H14 | C7 | C6 | H15 | 0.3° | 0.2° |
| C13 | S1 | C15 | C16 | 90.0° | 180.0° |
| C13 | S1 | C15 | H3 | 90.0° | 60.0° |
| C13 | S1 | C15 | H16 | 90.0° | 60.0° |
| S1 | C15 | C16 | H3 | 90.0° | 120.0° |
| S1 | C15 | C16 | H16 | 90.0° | 119.9° |
| S1 | C15 | H3 | H16 | 90.0° | 120.0° |
| S1 | C15 | C16 | H17 | 90.0° | 180.0° |
| S1 | C15 | C16 | H18 | 90.0° | 60.0° |
| S1 | C15 | C16 | H19 | 90.0° | 60.0° |
| C16 | C15 | H3 | H16 | 90.0° | 120.0° |
| C15 | C16 | H17 | H18 | 90.0° | 120.1° |
| C15 | C16 | H17 | H19 | 90.0° | 120.0° |
| C15 | C16 | H18 | H19 | 90.0° | 120.0° |
| H3 | C15 | C16 | H17 | 90.0° | 59.9° |
| H3 | C15 | C16 | H18 | 90.0° | 180.0° |
| H3 | C15 | C16 | H19 | 90.0° | 60.0° |
| H16 | C15 | C16 | H17 | 90.0° | 60.1° |
| H16 | C15 | C16 | H18 | 90.0° | 60.0° |
| H16 | C15 | C16 | H19 | 90.0° | 179.9° |
| H17 | C16 | H18 | H19 | 90.0° | 120.0° |
