GKB
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C9 | C8 | sing | 1.51Å | 1.50Å | |
| C8 | N2 | sing | 1.34Å | 1.43Å | Aromatic |
| C8 | C7 | doub | 1.35Å | 1.36Å | Aromatic |
| N2 | C10 | doub | 1.30Å | 1.31Å | Aromatic |
| C7 | N1 | sing | 1.37Å | 1.38Å | Aromatic |
| C10 | N1 | sing | 1.36Å | 1.36Å | Aromatic |
| N1 | C6 | sing | 1.40Å | 1.43Å | |
| C6 | C11 | doub | 1.39Å | 1.39Å | Aromatic |
| C6 | C5 | sing | 1.39Å | 1.39Å | Aromatic |
| C11 | C1 | sing | 1.39Å | 1.39Å | Aromatic |
| N | C1 | sing | 1.40Å | 1.42Å | |
| N | C | sing | 1.35Å | 1.35Å | |
| C5 | C3 | doub | 1.38Å | 1.39Å | Aromatic |
| C1 | C2 | doub | 1.39Å | 1.39Å | Aromatic |
| C24 | C23 | doub | 1.38Å | 1.39Å | Aromatic |
| C24 | C12 | sing | 1.40Å | 1.39Å | Aromatic |
| C23 | C15 | sing | 1.39Å | 1.39Å | Aromatic |
| C15 | C16 | sing | 1.51Å | 1.51Å | |
| C15 | C14 | doub | 1.38Å | 1.38Å | Aromatic |
| C12 | C | sing | 1.48Å | 1.50Å | |
| C12 | C13 | doub | 1.39Å | 1.39Å | Aromatic |
| C16 | C17 | sing | 1.54Å | 1.53Å | |
| C | O | doub | 1.21Å | 1.23Å | |
| C14 | C13 | sing | 1.38Å | 1.39Å | Aromatic |
| C14 | C22 | sing | 1.51Å | 1.50Å | |
| C3 | C2 | sing | 1.38Å | 1.39Å | Aromatic |
| C3 | C4 | sing | 1.51Å | 1.50Å | |
| C22 | C17 | sing | 1.54Å | 1.53Å | |
| C17 | N3 | sing | 1.47Å | 1.46Å | |
| F | C4 | sing | 1.40Å | 1.32Å | |
| C4 | F2 | sing | 1.40Å | 1.33Å | |
| C4 | F1 | sing | 1.40Å | 1.34Å | |
| N3 | C18 | sing | 1.40Å | 1.39Å | |
| C19 | C18 | doub | 1.39Å | 1.39Å | Aromatic |
| C19 | N4 | sing | 1.32Å | 1.33Å | Aromatic |
| C18 | C21 | sing | 1.39Å | 1.39Å | Aromatic |
| N4 | C20 | doub | 1.32Å | 1.33Å | Aromatic |
| C21 | N5 | doub | 1.32Å | 1.33Å | Aromatic |
| C20 | N5 | sing | 1.32Å | 1.33Å | Aromatic |
| N3 | H1 | sing | 0.97Å | 1.00Å | |
| C5 | H2 | sing | 1.08Å | 1.08Å | |
| C7 | H3 | sing | 1.08Å | 1.08Å | |
| C10 | H4 | sing | 1.08Å | 1.08Å | |
| C13 | H5 | sing | 1.08Å | 1.08Å | |
| C17 | H6 | sing | 1.09Å | 1.10Å | |
| C20 | H7 | sing | 1.08Å | 1.08Å | |
| C21 | H8 | sing | 1.08Å | 1.08Å | |
| C22 | H9 | sing | 1.09Å | 1.10Å | |
| C22 | H10 | sing | 1.09Å | 1.10Å | |
| C24 | H11 | sing | 1.08Å | 1.08Å | |
| N | H12 | sing | 0.97Å | 1.00Å | |
| C11 | H13 | sing | 1.08Å | 1.08Å | |
| C16 | H14 | sing | 1.09Å | 1.10Å | |
| C16 | H15 | sing | 1.09Å | 1.10Å | |
| C19 | H16 | sing | 1.08Å | 1.08Å | |
| C2 | H17 | sing | 1.08Å | 1.08Å | |
| C23 | H18 | sing | 1.08Å | 1.08Å | |
| C9 | H19 | sing | 1.09Å | 1.10Å | |
| C9 | H20 | sing | 1.09Å | 1.10Å | |
| C9 | H21 | sing | 1.09Å | 1.10Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C9 | C8 | N2 | 122.7° | 125.9° |
| C9 | C8 | C7 | 129.0° | 125.9° |
| C8 | C9 | H19 | 109.5° | 109.5° |
| C8 | C9 | H20 | 109.5° | 109.5° |
| C8 | C9 | H21 | 109.5° | 109.5° |
| N2 | C8 | C7 | 108.3° | 108.2° |
| C8 | N2 | C10 | 105.1° | 109.3° |
| C8 | C7 | N1 | 107.5° | 106.8° |
| C8 | C7 | H3 | 126.3° | 126.7° |
| N2 | C10 | N1 | 112.5° | 108.6° |
| N2 | C10 | H4 | 123.7° | 125.7° |
| C7 | N1 | C10 | 106.5° | 107.1° |
| C7 | N1 | C6 | 125.7° | 126.4° |
| N1 | C7 | H3 | 126.2° | 126.6° |
| C10 | N1 | C6 | 127.6° | 126.5° |
| N1 | C10 | H4 | 123.7° | 125.7° |
| N1 | C6 | C11 | 119.4° | 120.0° |
| N1 | C6 | C5 | 119.7° | 120.0° |
| C11 | C6 | C5 | 120.9° | 120.0° |
| C6 | C11 | C1 | 119.7° | 119.9° |
| C6 | C11 | H13 | 120.1° | 120.1° |
| C6 | C5 | C3 | 119.1° | 120.1° |
| C6 | C5 | H2 | 120.4° | 120.0° |
| C11 | C1 | N | 117.8° | 120.1° |
| C11 | C1 | C2 | 119.7° | 119.9° |
| C1 | C11 | H13 | 120.1° | 120.0° |
| C1 | N | C | 127.0° | 120.0° |
| N | C1 | C2 | 122.1° | 120.0° |
| C1 | N | H12 | 116.5° | 120.0° |
| N | C | C12 | 116.6° | 120.0° |
| N | C | O | 122.8° | 120.1° |
| C | N | H12 | 116.5° | 120.1° |
| C5 | C3 | C2 | 120.3° | 120.1° |
| C5 | C3 | C4 | 120.1° | 120.0° |
| C3 | C5 | H2 | 120.4° | 119.9° |
| C1 | C2 | C3 | 120.2° | 120.1° |
| C1 | C2 | H17 | 119.9° | 120.0° |
| C23 | C24 | C12 | 120.6° | 119.8° |
| C24 | C23 | C15 | 120.1° | 120.4° |
| C23 | C24 | H11 | 119.7° | 120.1° |
| C24 | C23 | H18 | 119.9° | 119.8° |
| C24 | C12 | C | 124.5° | 120.2° |
| C24 | C12 | C13 | 118.7° | 119.6° |
| C12 | C24 | H11 | 119.7° | 120.1° |
| C23 | C15 | C16 | 130.0° | 130.3° |
| C23 | C15 | C14 | 119.7° | 120.0° |
| C15 | C23 | H18 | 119.9° | 119.8° |
| C16 | C15 | C14 | 110.3° | 109.7° |
| C15 | C16 | C17 | 103.6° | 105.2° |
| C15 | C16 | H14 | 110.9° | 110.3° |
| C15 | C16 | H15 | 110.9° | 110.3° |
| C15 | C14 | C13 | 120.1° | 120.0° |
| C15 | C14 | C22 | 110.1° | 109.7° |
| C | C12 | C13 | 116.6° | 120.2° |
| C12 | C | O | 120.5° | 120.0° |
| C12 | C13 | C14 | 120.8° | 120.1° |
| C12 | C13 | H5 | 119.6° | 119.9° |
| C16 | C17 | C22 | 105.2° | 102.4° |
| C16 | C17 | N3 | 112.7° | 110.9° |
| C16 | C17 | H6 | 109.9° | 111.0° |
| C17 | C16 | H14 | 110.9° | 110.3° |
| C17 | C16 | H15 | 110.9° | 110.3° |
| C13 | C14 | C22 | 129.7° | 130.3° |
| C14 | C13 | H5 | 119.6° | 120.0° |
| C14 | C22 | C17 | 102.8° | 105.2° |
| C14 | C22 | H9 | 111.1° | 110.3° |
| C14 | C22 | H10 | 111.1° | 110.4° |
| C2 | C3 | C4 | 119.5° | 119.9° |
| C3 | C2 | H17 | 119.9° | 120.0° |
| C3 | C4 | F | 113.4° | 109.5° |
| C3 | C4 | F2 | 113.3° | 109.5° |
| C3 | C4 | F1 | 112.0° | 109.5° |
| C22 | C17 | N3 | 108.0° | 110.8° |
| C22 | C17 | H6 | 110.0° | 110.8° |
| C17 | C22 | H9 | 111.1° | 110.3° |
| C17 | C22 | H10 | 111.1° | 110.3° |
| C17 | N3 | C18 | 123.0° | 120.0° |
| C17 | N3 | H1 | 106.0° | 120.0° |
| N3 | C17 | H6 | 111.0° | 110.7° |
| F | C4 | F2 | 104.6° | 109.5° |
| F | C4 | F1 | 106.6° | 109.4° |
| F2 | C4 | F1 | 106.4° | 109.5° |
| N3 | C18 | C19 | 124.7° | 120.9° |
| N3 | C18 | C21 | 120.6° | 120.9° |
| C18 | N3 | H1 | 106.0° | 120.0° |
| C18 | C19 | N4 | 123.5° | 119.0° |
| C19 | C18 | C21 | 114.7° | 118.2° |
| C18 | C19 | H16 | 118.2° | 120.5° |
| C19 | N4 | C20 | 115.6° | 120.9° |
| N4 | C19 | H16 | 118.3° | 120.5° |
| C18 | C21 | N5 | 123.4° | 119.1° |
| C18 | C21 | H8 | 118.3° | 120.4° |
| N4 | C20 | N5 | 127.0° | 121.9° |
| N4 | C20 | H7 | 116.5° | 119.0° |
| C21 | N5 | C20 | 115.8° | 120.9° |
| N5 | C21 | H8 | 118.3° | 120.5° |
| N5 | C20 | H7 | 116.5° | 119.1° |
| H9 | C22 | H10 | 109.5° | 110.3° |
| H14 | C16 | H15 | 109.5° | 110.3° |
| H19 | C9 | H20 | 109.5° | 109.4° |
| H19 | C9 | H21 | 109.5° | 109.5° |
| H20 | C9 | H21 | 109.5° | 109.4° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C9 | C8 | N2 | C7 | 178.3° | 179.7° |
| C9 | C8 | N2 | C10 | 177.7° | 180.0° |
| C9 | C8 | C7 | N1 | 177.3° | 179.7° |
| C9 | C8 | C7 | H3 | 2.7° | 0.3° |
| C8 | C9 | H19 | H20 | 120.0° | 120.1° |
| C8 | C9 | H19 | H21 | 120.0° | 120.0° |
| C8 | C9 | H20 | H21 | 120.0° | 120.0° |
| N2 | C8 | C7 | N1 | 0.8° | 0.0° |
| C8 | N2 | C10 | N1 | 0.1° | 0.4° |
| N2 | C8 | C7 | H3 | 179.2° | 180.0° |
| C8 | N2 | C10 | H4 | 179.9° | 179.8° |
| N2 | C8 | C9 | H19 | 0.0° | 90.0° |
| N2 | C8 | C9 | H20 | 120.0° | 150.0° |
| N2 | C8 | C9 | H21 | 120.0° | 30.0° |
| C7 | C8 | N2 | C10 | 0.6° | 0.2° |
| C8 | C7 | N1 | H3 | 180.0° | 180.0° |
| C8 | C7 | N1 | C10 | 0.8° | 0.3° |
| C8 | C7 | N1 | C6 | 176.0° | 180.0° |
| C7 | C8 | C9 | H19 | 177.9° | 89.7° |
| C7 | C8 | C9 | H20 | 62.1° | 30.4° |
| C7 | C8 | C9 | H21 | 57.9° | 150.3° |
| N2 | C10 | N1 | C7 | 0.4° | 0.4° |
| N2 | C10 | N1 | H4 | 180.0° | 179.8° |
| N2 | C10 | N1 | C6 | 176.2° | 179.9° |
| C7 | N1 | C10 | C6 | 176.6° | 179.7° |
| C7 | N1 | C6 | C11 | 21.8° | 0.0° |
| C7 | N1 | C6 | C5 | 159.5° | 179.9° |
| C7 | N1 | C10 | H4 | 179.6° | 179.8° |
| C10 | N1 | C6 | C11 | 154.2° | 179.6° |
| C10 | N1 | C6 | C5 | 24.5° | 0.3° |
| C10 | N1 | C7 | H3 | 179.3° | 179.8° |
| N1 | C6 | C11 | C5 | 178.6° | 179.9° |
| N1 | C6 | C11 | C1 | 177.4° | 180.0° |
| N1 | C6 | C5 | C3 | 178.5° | 180.0° |
| N1 | C6 | C5 | H2 | 1.5° | 0.3° |
| C6 | N1 | C7 | H3 | 4.0° | 0.1° |
| C6 | N1 | C10 | H4 | 3.8° | 0.1° |
| N1 | C6 | C11 | H13 | 2.6° | 0.0° |
| C6 | C11 | C1 | H13 | 180.0° | 180.0° |
| C6 | C11 | C1 | N | 171.3° | 179.8° |
| C11 | C6 | C5 | C3 | 0.2° | 0.1° |
| C6 | C11 | C1 | C2 | 1.5° | 0.3° |
| C11 | C6 | C5 | H2 | 179.8° | 179.7° |
| C5 | C6 | C11 | C1 | 1.2° | 0.1° |
| C6 | C5 | C3 | H2 | 180.0° | 179.7° |
| C6 | C5 | C3 | C2 | 0.6° | 0.3° |
| C6 | C5 | C3 | C4 | 177.5° | 179.7° |
| C5 | C6 | C11 | H13 | 178.8° | 179.9° |
| C11 | C1 | N | C2 | 172.6° | 179.5° |
| C11 | C1 | N | C | 162.7° | 146.1° |
| C11 | C1 | C2 | C3 | 0.7° | 0.5° |
| C11 | C1 | N | H12 | 17.3° | 33.8° |
| C11 | C1 | C2 | H17 | 179.3° | 179.5° |
| C1 | N | C | H12 | 180.0° | 180.0° |
| C1 | N | C | C12 | 170.0° | 174.7° |
| C1 | N | C | O | 11.8° | 5.3° |
| N | C1 | C2 | C3 | 171.7° | 180.0° |
| N | C1 | C11 | H13 | 8.7° | 0.2° |
| N | C1 | C2 | H17 | 8.3° | 0.1° |
| C | N | C1 | C2 | 9.9° | 33.4° |
| N | C | C12 | C24 | 32.5° | 0.0° |
| N | C | C12 | O | 178.3° | 180.0° |
| N | C | C12 | C13 | 152.4° | 180.0° |
| C5 | C3 | C2 | C1 | 0.4° | 0.5° |
| C5 | C3 | C2 | C4 | 178.2° | 180.0° |
| C5 | C3 | C4 | F | 15.9° | 150.0° |
| C5 | C3 | C4 | F2 | 103.1° | 90.0° |
| C5 | C3 | C4 | F1 | 136.6° | 30.1° |
| C5 | C3 | C2 | H17 | 179.7° | 179.4° |
| C1 | C2 | C3 | H17 | 180.0° | 179.9° |
| C1 | C2 | C3 | C4 | 177.8° | 179.5° |
| C2 | C1 | N | H12 | 170.2° | 146.6° |
| C2 | C1 | C11 | H13 | 178.5° | 179.7° |
| C23 | C24 | C12 | H11 | 180.0° | 179.8° |
| C24 | C23 | C15 | H18 | 180.0° | 179.8° |
| C24 | C23 | C15 | C16 | 177.9° | 179.8° |
| C24 | C23 | C15 | C14 | 1.4° | 0.2° |
| C23 | C24 | C12 | C | 172.7° | 180.0° |
| C23 | C24 | C12 | C13 | 2.3° | 0.1° |
| C12 | C24 | C23 | C15 | 1.0° | 0.2° |
| C24 | C12 | C | C13 | 175.1° | 179.9° |
| C24 | C12 | C | O | 149.2° | 180.0° |
| C24 | C12 | C13 | C14 | 1.2° | 0.3° |
| C24 | C12 | C13 | H5 | 178.8° | 180.0° |
| C12 | C24 | C23 | H18 | 179.0° | 180.0° |
| C23 | C15 | C16 | C14 | 179.4° | 180.0° |
| C23 | C15 | C16 | C17 | 168.0° | 162.8° |
| C23 | C15 | C14 | C13 | 2.5° | 0.0° |
| C23 | C15 | C14 | C22 | 173.9° | 180.0° |
| C15 | C23 | C24 | H11 | 178.9° | 180.0° |
| C23 | C15 | C16 | H14 | 73.0° | 43.8° |
| C23 | C15 | C16 | H15 | 48.9° | 78.3° |
| C15 | C16 | C17 | H14 | 119.0° | 119.0° |
| C15 | C16 | C17 | H15 | 119.1° | 118.9° |
| C16 | C15 | C14 | C13 | 176.9° | 180.0° |
| C16 | C15 | C14 | C22 | 6.7° | 0.0° |
| C15 | C16 | C17 | C22 | 24.4° | 26.4° |
| C15 | C16 | C17 | N3 | 92.9° | 144.6° |
| C15 | C16 | C17 | H6 | 142.8° | 91.8° |
| C15 | C16 | H14 | H15 | 122.7° | 122.1° |
| C16 | C15 | C23 | H18 | 2.1° | 0.0° |
| C15 | C14 | C13 | C12 | 1.2° | 0.2° |
| C14 | C15 | C16 | C17 | 11.4° | 17.2° |
| C15 | C14 | C13 | C22 | 175.6° | 180.0° |
| C15 | C14 | C22 | C17 | 21.8° | 17.2° |
| C15 | C14 | C13 | H5 | 178.8° | 180.0° |
| C15 | C14 | C22 | H9 | 140.8° | 136.1° |
| C15 | C14 | C22 | H10 | 97.1° | 101.7° |
| C14 | C15 | C16 | H14 | 107.6° | 136.2° |
| C14 | C15 | C16 | H15 | 130.5° | 101.7° |
| C14 | C15 | C23 | H18 | 178.6° | 180.0° |
| C | C12 | C13 | C14 | 174.2° | 179.8° |
| C | C12 | C13 | H5 | 5.8° | 0.1° |
| C | C12 | C24 | H11 | 7.3° | 0.2° |
| C12 | C | N | H12 | 10.1° | 5.3° |
| C13 | C12 | C | O | 25.9° | 0.1° |
| C12 | C13 | C14 | H5 | 180.0° | 179.7° |
| C12 | C13 | C14 | C22 | 174.4° | 179.7° |
| C13 | C12 | C24 | H11 | 177.7° | 179.7° |
| C16 | C17 | C22 | C14 | 28.0° | 26.4° |
| C16 | C17 | C22 | N3 | 120.5° | 118.3° |
| C16 | C17 | C22 | H6 | 118.3° | 118.4° |
| C16 | C17 | N3 | H6 | 123.7° | 123.7° |
| C16 | C17 | N3 | C18 | 171.2° | 89.3° |
| C16 | C17 | N3 | H1 | 49.4° | 90.6° |
| C16 | C17 | C22 | H9 | 146.9° | 145.3° |
| C16 | C17 | C22 | H10 | 91.0° | 92.6° |
| C17 | C16 | H14 | H15 | 122.8° | 122.0° |
| O | C | N | H12 | 168.2° | 174.7° |
| C13 | C14 | C22 | C17 | 162.2° | 162.8° |
| C13 | C14 | C22 | H9 | 43.3° | 43.9° |
| C13 | C14 | C22 | H10 | 78.9° | 78.3° |
| C14 | C22 | C17 | H9 | 118.9° | 118.9° |
| C14 | C22 | C17 | H10 | 118.9° | 119.0° |
| C14 | C22 | C17 | N3 | 92.5° | 144.7° |
| C22 | C14 | C13 | H5 | 5.6° | 0.0° |
| C14 | C22 | C17 | H6 | 146.3° | 92.0° |
| C14 | C22 | H9 | H10 | 123.1° | 122.2° |
| C2 | C3 | C4 | F | 162.3° | 30.0° |
| C2 | C3 | C4 | F2 | 78.7° | 90.0° |
| C2 | C3 | C4 | F1 | 41.6° | 149.9° |
| C2 | C3 | C5 | H2 | 179.4° | 180.0° |
| C3 | C4 | F | F2 | 123.9° | 120.0° |
| C3 | C4 | F | F1 | 123.7° | 120.0° |
| C3 | C4 | F2 | F1 | 123.5° | 120.0° |
| C4 | C3 | C5 | H2 | 2.5° | 0.0° |
| C4 | C3 | C2 | H17 | 2.2° | 0.6° |
| C22 | C17 | N3 | H6 | 120.6° | 123.3° |
| C22 | C17 | N3 | C18 | 73.1° | 157.7° |
| C22 | C17 | N3 | H1 | 165.1° | 22.4° |
| C17 | C22 | H9 | H10 | 123.1° | 122.1° |
| C22 | C17 | C16 | H14 | 94.6° | 145.4° |
| C22 | C17 | C16 | H15 | 143.5° | 92.5° |
| C17 | N3 | C18 | H1 | 121.8° | 179.9° |
| C17 | N3 | C18 | C19 | 4.8° | 0.6° |
| C17 | N3 | C18 | C21 | 176.3° | 180.0° |
| N3 | C17 | C22 | H9 | 26.4° | 96.4° |
| N3 | C17 | C22 | H10 | 148.5° | 25.6° |
| N3 | C17 | C16 | H14 | 148.0° | 96.4° |
| N3 | C17 | C16 | H15 | 26.1° | 25.7° |
| F | C4 | F2 | F1 | 112.6° | 119.9° |
| N3 | C18 | C19 | C21 | 179.0° | 179.4° |
| N3 | C18 | C19 | N4 | 179.9° | 179.7° |
| N3 | C18 | C21 | N5 | 179.8° | 180.0° |
| C18 | N3 | C17 | H6 | 47.5° | 34.4° |
| N3 | C18 | C21 | H8 | 0.2° | 0.0° |
| N3 | C18 | C19 | H16 | 0.1° | 0.0° |
| C18 | C19 | N4 | H16 | 180.0° | 179.7° |
| C18 | C19 | N4 | C20 | 0.2° | 0.5° |
| C19 | C18 | C21 | N5 | 1.2° | 0.5° |
| C19 | C18 | N3 | H1 | 117.0° | 179.5° |
| C19 | C18 | C21 | H8 | 178.8° | 179.5° |
| N4 | C19 | C18 | C21 | 0.9° | 0.8° |
| C19 | N4 | C20 | N5 | 0.4° | 0.1° |
| C19 | N4 | C20 | H7 | 179.6° | 179.7° |
| C18 | C21 | N5 | H8 | 180.0° | 180.0° |
| C18 | C21 | N5 | C20 | 0.6° | 0.1° |
| C21 | C18 | N3 | H1 | 61.9° | 0.1° |
| C21 | C18 | C19 | H16 | 179.1° | 179.5° |
| N4 | C20 | N5 | C21 | 0.2° | 0.4° |
| N4 | C20 | N5 | H7 | 180.0° | 179.6° |
| C20 | N4 | C19 | H16 | 179.8° | 179.7° |
| C21 | N5 | C20 | H7 | 179.8° | 180.0° |
| C20 | N5 | C21 | H8 | 179.4° | 179.9° |
| H1 | N3 | C17 | H6 | 74.3° | 145.7° |
| H6 | C17 | C22 | H9 | 94.8° | 26.9° |
| H6 | C17 | C22 | H10 | 27.3° | 149.0° |
| H6 | C17 | C16 | H14 | 23.7° | 27.1° |
| H6 | C17 | C16 | H15 | 98.2° | 149.2° |
| H11 | C24 | C23 | H18 | 1.1° | 0.2° |
| H19 | C9 | H20 | H21 | 120.0° | 119.9° |
