GKT
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C | C1 | sing | 1.51Å | 1.50Å | |
| C2 | C1 | doub | 1.38Å | 1.40Å | Aromatic |
| C2 | C3 | sing | 1.38Å | 1.38Å | Aromatic |
| C1 | C6 | sing | 1.38Å | 1.40Å | Aromatic |
| C3 | C4 | doub | 1.40Å | 1.39Å | Aromatic |
| C6 | I | sing | 2.10Å | 2.14Å | |
| C6 | C5 | doub | 1.38Å | 1.39Å | Aromatic |
| O | C7 | doub | 1.22Å | 1.23Å | |
| C4 | C5 | sing | 1.40Å | 1.40Å | Aromatic |
| C4 | C7 | sing | 1.48Å | 1.49Å | |
| C7 | N | sing | 1.35Å | 1.34Å | |
| N | C8 | sing | 1.40Å | 1.40Å | |
| C20 | C8 | doub | 1.38Å | 1.40Å | Aromatic |
| C20 | C19 | sing | 1.39Å | 1.39Å | Aromatic |
| C8 | C9 | sing | 1.39Å | 1.40Å | Aromatic |
| N3 | C19 | sing | 1.38Å | 1.39Å | Aromatic |
| N3 | C12 | sing | 1.36Å | 1.32Å | Aromatic |
| C19 | C11 | doub | 1.40Å | 1.39Å | Aromatic |
| C9 | C10 | doub | 1.37Å | 1.39Å | Aromatic |
| C12 | C13 | sing | 1.51Å | 1.50Å | |
| C12 | N1 | doub | 1.30Å | 1.35Å | Aromatic |
| C11 | C10 | sing | 1.40Å | 1.38Å | Aromatic |
| C11 | N1 | sing | 1.36Å | 1.38Å | Aromatic |
| C13 | N2 | sing | 1.47Å | 1.47Å | |
| N2 | C18 | sing | 1.47Å | 1.48Å | |
| N2 | C14 | sing | 1.47Å | 1.47Å | |
| C18 | C17 | sing | 1.53Å | 1.52Å | |
| C17 | C16 | sing | 1.53Å | 1.52Å | |
| C14 | C15 | sing | 1.53Å | 1.52Å | |
| C16 | C15 | sing | 1.53Å | 1.51Å | |
| C2 | H1 | sing | 1.08Å | 1.08Å | |
| C3 | H2 | sing | 1.08Å | 1.08Å | |
| C5 | H3 | sing | 1.08Å | 1.08Å | |
| C | H4 | sing | 1.09Å | 1.10Å | |
| C | H5 | sing | 1.09Å | 1.10Å | |
| C | H6 | sing | 1.09Å | 1.10Å | |
| N | H7 | sing | 0.97Å | 1.00Å | |
| C20 | H8 | sing | 1.08Å | 1.08Å | |
| C10 | H9 | sing | 1.08Å | 1.08Å | |
| C9 | H10 | sing | 1.08Å | 1.08Å | |
| N3 | H11 | sing | 0.97Å | 1.00Å | |
| C13 | H13 | sing | 1.09Å | 1.10Å | |
| C13 | H14 | sing | 1.09Å | 1.10Å | |
| C18 | H16 | sing | 1.09Å | 1.10Å | |
| C18 | H17 | sing | 1.09Å | 1.10Å | |
| C17 | H18 | sing | 1.09Å | 1.10Å | |
| C17 | H19 | sing | 1.09Å | 1.10Å | |
| C16 | H20 | sing | 1.09Å | 1.10Å | |
| C16 | H21 | sing | 1.09Å | 1.10Å | |
| C15 | H22 | sing | 1.09Å | 1.10Å | |
| C15 | H23 | sing | 1.09Å | 1.10Å | |
| C14 | H24 | sing | 1.09Å | 1.10Å | |
| C14 | H25 | sing | 1.09Å | 1.10Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C | C1 | C2 | 119.7° | 119.8° |
| C | C1 | C6 | 123.4° | 119.9° |
| C1 | C | H4 | 109.5° | 109.5° |
| C1 | C | H5 | 109.4° | 109.5° |
| C1 | C | H6 | 109.5° | 109.5° |
| C1 | C2 | C3 | 122.0° | 120.1° |
| C2 | C1 | C6 | 117.0° | 120.3° |
| C1 | C2 | H1 | 119.0° | 120.0° |
| C2 | C3 | C4 | 120.5° | 119.9° |
| C3 | C2 | H1 | 119.0° | 119.9° |
| C2 | C3 | H2 | 119.7° | 120.1° |
| C1 | C6 | I | 120.0° | 119.9° |
| C1 | C6 | C5 | 121.4° | 120.2° |
| C3 | C4 | C5 | 118.7° | 119.7° |
| C3 | C4 | C7 | 119.0° | 120.2° |
| C4 | C3 | H2 | 119.8° | 120.0° |
| I | C6 | C5 | 118.1° | 119.9° |
| C6 | C5 | C4 | 120.4° | 119.8° |
| C6 | C5 | H3 | 119.8° | 120.1° |
| O | C7 | C4 | 121.0° | 120.0° |
| O | C7 | N | 123.2° | 120.0° |
| C5 | C4 | C7 | 122.2° | 120.1° |
| C4 | C5 | H3 | 119.8° | 120.1° |
| C4 | C7 | N | 115.8° | 120.0° |
| C7 | N | C8 | 127.5° | 120.0° |
| C7 | N | H7 | 116.2° | 120.0° |
| N | C8 | C20 | 121.4° | 119.9° |
| N | C8 | C9 | 117.9° | 119.8° |
| C8 | N | H7 | 116.3° | 120.0° |
| C8 | C20 | C19 | 118.7° | 119.6° |
| C20 | C8 | C9 | 120.6° | 120.3° |
| C8 | C20 | H8 | 120.6° | 120.2° |
| C20 | C19 | N3 | 130.6° | 134.0° |
| C20 | C19 | C11 | 119.9° | 119.9° |
| C19 | C20 | H8 | 120.6° | 120.2° |
| C8 | C9 | C10 | 120.7° | 120.6° |
| C8 | C9 | H10 | 119.6° | 119.7° |
| C19 | N3 | C12 | 105.1° | 107.3° |
| N3 | C19 | C11 | 109.5° | 106.0° |
| C19 | N3 | H11 | 127.5° | 126.3° |
| N3 | C12 | C13 | 124.8° | 125.0° |
| N3 | C12 | N1 | 112.8° | 110.1° |
| C12 | N3 | H11 | 127.5° | 126.3° |
| C19 | C11 | C10 | 122.0° | 119.6° |
| C19 | C11 | N1 | 105.6° | 106.9° |
| C9 | C10 | C11 | 118.2° | 120.0° |
| C9 | C10 | H9 | 120.9° | 120.0° |
| C10 | C9 | H10 | 119.7° | 119.7° |
| C13 | C12 | N1 | 122.2° | 124.9° |
| C12 | C13 | N2 | 112.7° | 109.5° |
| C12 | C13 | H13 | 108.6° | 109.5° |
| C12 | C13 | H14 | 108.7° | 109.4° |
| C12 | N1 | C11 | 107.1° | 109.7° |
| C10 | C11 | N1 | 132.5° | 133.5° |
| C11 | C10 | H9 | 120.9° | 120.0° |
| C13 | N2 | C18 | 110.2° | 111.0° |
| C13 | N2 | C14 | 111.0° | 111.0° |
| N2 | C13 | H13 | 108.7° | 109.5° |
| N2 | C13 | H14 | 108.6° | 109.5° |
| C18 | N2 | C14 | 109.5° | 111.2° |
| N2 | C18 | C17 | 112.4° | 109.5° |
| N2 | C18 | H16 | 108.7° | 109.5° |
| N2 | C18 | H17 | 108.7° | 109.4° |
| N2 | C14 | C15 | 113.8° | 109.5° |
| N2 | C14 | H24 | 108.4° | 109.5° |
| N2 | C14 | H25 | 108.4° | 109.4° |
| C18 | C17 | C16 | 111.2° | 109.3° |
| C17 | C18 | H16 | 108.7° | 109.5° |
| C17 | C18 | H17 | 108.7° | 109.5° |
| C18 | C17 | H18 | 109.1° | 109.4° |
| C18 | C17 | H19 | 109.0° | 109.5° |
| C17 | C16 | C15 | 110.5° | 109.2° |
| C16 | C17 | H18 | 109.0° | 109.5° |
| C16 | C17 | H19 | 109.1° | 109.5° |
| C17 | C16 | H20 | 109.2° | 109.5° |
| C17 | C16 | H21 | 109.2° | 109.5° |
| C14 | C15 | C16 | 111.4° | 109.3° |
| C14 | C15 | H22 | 109.0° | 109.5° |
| C14 | C15 | H23 | 109.0° | 109.5° |
| C15 | C14 | H24 | 108.4° | 109.5° |
| C15 | C14 | H25 | 108.4° | 109.5° |
| C15 | C16 | H20 | 109.2° | 109.5° |
| C15 | C16 | H21 | 109.2° | 109.5° |
| C16 | C15 | H22 | 109.0° | 109.5° |
| C16 | C15 | H23 | 109.0° | 109.5° |
| H4 | C | H5 | 109.5° | 109.4° |
| H4 | C | H6 | 109.5° | 109.5° |
| H5 | C | H6 | 109.4° | 109.4° |
| H13 | C13 | H14 | 109.5° | 109.4° |
| H16 | C18 | H17 | 109.5° | 109.5° |
| H18 | C17 | H19 | 109.5° | 109.5° |
| H20 | C16 | H21 | 109.4° | 109.5° |
| H22 | C15 | H23 | 109.5° | 109.5° |
| H24 | C14 | H25 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C | C1 | C2 | C6 | 178.4° | 179.6° |
| C | C1 | C2 | C3 | 177.7° | 179.7° |
| C | C1 | C6 | I | 12.9° | 0.4° |
| C | C1 | C6 | C5 | 175.7° | 179.7° |
| C | C1 | C2 | H1 | 2.3° | 0.3° |
| C1 | C | H4 | H5 | 120.0° | 120.0° |
| C1 | C | H4 | H6 | 120.0° | 120.1° |
| C1 | C | H5 | H6 | 120.0° | 119.9° |
| C1 | C2 | C3 | H1 | 180.0° | 180.0° |
| C1 | C2 | C3 | C4 | 0.5° | 0.0° |
| C2 | C1 | C6 | I | 168.8° | 180.0° |
| C2 | C1 | C6 | C5 | 2.6° | 0.0° |
| C1 | C2 | C3 | H2 | 179.5° | 179.9° |
| C2 | C1 | C | H4 | 90.8° | 89.7° |
| C2 | C1 | C | H5 | 149.2° | 30.3° |
| C2 | C1 | C | H6 | 29.2° | 150.2° |
| C3 | C2 | C1 | C6 | 0.7° | 0.1° |
| C2 | C3 | C4 | H2 | 180.0° | 180.0° |
| C2 | C3 | C4 | C5 | 0.1° | 0.0° |
| C2 | C3 | C4 | C7 | 175.1° | 180.0° |
| C1 | C6 | I | C5 | 171.7° | 180.0° |
| C1 | C6 | C5 | C4 | 3.3° | 0.0° |
| C6 | C1 | C2 | H1 | 179.3° | 180.0° |
| C1 | C6 | C5 | H3 | 176.7° | 179.9° |
| C6 | C1 | C | H4 | 91.0° | 90.0° |
| C6 | C1 | C | H5 | 29.1° | 150.0° |
| C6 | C1 | C | H6 | 149.0° | 30.1° |
| C3 | C4 | C5 | C6 | 2.0° | 0.0° |
| C3 | C4 | C7 | O | 36.6° | 0.0° |
| C3 | C4 | C5 | C7 | 175.1° | 180.0° |
| C3 | C4 | C7 | N | 143.4° | 180.0° |
| C4 | C3 | C2 | H1 | 179.5° | 180.0° |
| C3 | C4 | C5 | H3 | 178.0° | 179.9° |
| I | C6 | C5 | C4 | 168.3° | 180.0° |
| I | C6 | C5 | H3 | 11.7° | 0.0° |
| C6 | C5 | C4 | H3 | 180.0° | 179.9° |
| C6 | C5 | C4 | C7 | 173.1° | 180.0° |
| O | C7 | C4 | C5 | 138.5° | 180.0° |
| O | C7 | C4 | N | 179.9° | 180.0° |
| O | C7 | N | C8 | 3.1° | 4.6° |
| O | C7 | N | H7 | 176.9° | 175.4° |
| C5 | C4 | C7 | N | 41.5° | 0.0° |
| C5 | C4 | C3 | H2 | 179.9° | 180.0° |
| C4 | C7 | N | C8 | 176.9° | 175.4° |
| C7 | C4 | C3 | H2 | 4.9° | 0.0° |
| C7 | C4 | C5 | H3 | 6.9° | 0.0° |
| C4 | C7 | N | H7 | 3.1° | 4.6° |
| C7 | N | C8 | H7 | 180.0° | 180.0° |
| C7 | N | C8 | C20 | 14.1° | 35.3° |
| C7 | N | C8 | C9 | 170.6° | 144.8° |
| N | C8 | C20 | C9 | 175.1° | 179.8° |
| N | C8 | C20 | C19 | 173.3° | 180.0° |
| N | C8 | C9 | C10 | 173.9° | 179.7° |
| N | C8 | C20 | H8 | 6.6° | 0.1° |
| N | C8 | C9 | H10 | 6.0° | 0.1° |
| C8 | C20 | C19 | H8 | 180.0° | 180.0° |
| C8 | C20 | C19 | N3 | 178.4° | 180.0° |
| C8 | C20 | C19 | C11 | 1.3° | 0.0° |
| C20 | C8 | C9 | C10 | 1.3° | 0.5° |
| C20 | C8 | N | H7 | 165.8° | 144.7° |
| C20 | C8 | C9 | H10 | 178.7° | 179.7° |
| C19 | C20 | C8 | C9 | 1.8° | 0.2° |
| C20 | C19 | N3 | C11 | 179.7° | 180.0° |
| C20 | C19 | N3 | C12 | 179.5° | 180.0° |
| C20 | C19 | C11 | C10 | 0.4° | 0.0° |
| C20 | C19 | C11 | N1 | 179.9° | 180.0° |
| C20 | C19 | N3 | H11 | 0.5° | 0.0° |
| C8 | C9 | C10 | H10 | 180.0° | 179.8° |
| C8 | C9 | C10 | C11 | 0.4° | 0.5° |
| C9 | C8 | N | H7 | 9.4° | 35.1° |
| C9 | C8 | C20 | H8 | 178.3° | 179.7° |
| C8 | C9 | C10 | H9 | 179.6° | 179.8° |
| C19 | N3 | C12 | H11 | 180.0° | 180.0° |
| C19 | N3 | C12 | C13 | 174.3° | 180.0° |
| C19 | N3 | C12 | N1 | 0.9° | 0.0° |
| N3 | C19 | C11 | C10 | 179.3° | 180.0° |
| N3 | C19 | C11 | N1 | 0.4° | 0.0° |
| N3 | C19 | C20 | H8 | 1.6° | 0.0° |
| C12 | N3 | C19 | C11 | 0.8° | 0.0° |
| N3 | C12 | C13 | N1 | 174.7° | 180.0° |
| N3 | C12 | N1 | C11 | 0.6° | 0.0° |
| N3 | C12 | C13 | N2 | 102.9° | 95.0° |
| N3 | C12 | C13 | H13 | 136.6° | 144.9° |
| N3 | C12 | C13 | H14 | 17.5° | 25.0° |
| C19 | C11 | C10 | C9 | 0.1° | 0.2° |
| C19 | C11 | N1 | C12 | 0.1° | 0.0° |
| C19 | C11 | C10 | N1 | 179.6° | 179.9° |
| C11 | C19 | C20 | H8 | 178.7° | 180.0° |
| C19 | C11 | C10 | H9 | 179.9° | 180.0° |
| C11 | C19 | N3 | H11 | 179.2° | 180.0° |
| C9 | C10 | C11 | H9 | 180.0° | 179.8° |
| C9 | C10 | C11 | N1 | 179.6° | 179.7° |
| C13 | C12 | N1 | C11 | 174.7° | 180.0° |
| C12 | C13 | N2 | H13 | 120.5° | 120.0° |
| C12 | C13 | N2 | H14 | 120.5° | 120.0° |
| C12 | C13 | N2 | C18 | 172.7° | 170.0° |
| C12 | C13 | N2 | C14 | 65.8° | 65.8° |
| C13 | C12 | N3 | H11 | 5.7° | 0.0° |
| C12 | C13 | H13 | H14 | 118.5° | 119.9° |
| C12 | N1 | C11 | C10 | 179.8° | 180.0° |
| N1 | C12 | C13 | N2 | 82.3° | 85.0° |
| N1 | C12 | N3 | H11 | 179.1° | 180.0° |
| N1 | C12 | C13 | H13 | 38.2° | 35.1° |
| N1 | C12 | C13 | H14 | 157.2° | 155.0° |
| C11 | C10 | C9 | H10 | 179.6° | 179.7° |
| N1 | C11 | C10 | H9 | 0.5° | 0.1° |
| C13 | N2 | C18 | C14 | 122.4° | 124.1° |
| C13 | N2 | C18 | C17 | 173.2° | 174.2° |
| C13 | N2 | C14 | C15 | 140.8° | 174.2° |
| N2 | C13 | H13 | H14 | 118.5° | 120.0° |
| C13 | N2 | C18 | H16 | 66.4° | 65.8° |
| C13 | N2 | C18 | H17 | 52.7° | 54.2° |
| C13 | N2 | C14 | H24 | 98.5° | 54.1° |
| C13 | N2 | C14 | H25 | 20.2° | 65.8° |
| N2 | C18 | C17 | H16 | 120.4° | 120.0° |
| N2 | C18 | C17 | H17 | 120.4° | 120.0° |
| N2 | C18 | C17 | C16 | 45.5° | 59.2° |
| C18 | N2 | C14 | C15 | 18.9° | 61.8° |
| C18 | N2 | C13 | H13 | 66.8° | 70.0° |
| C18 | N2 | C13 | H14 | 52.2° | 50.0° |
| N2 | C18 | H16 | H17 | 118.6° | 120.0° |
| N2 | C18 | C17 | H18 | 165.7° | 179.1° |
| N2 | C18 | C17 | H19 | 74.8° | 60.8° |
| C18 | N2 | C14 | H24 | 139.5° | 178.2° |
| C18 | N2 | C14 | H25 | 101.8° | 58.2° |
| C14 | N2 | C18 | C17 | 64.4° | 61.7° |
| N2 | C14 | C15 | H24 | 120.7° | 120.0° |
| N2 | C14 | C15 | H25 | 120.6° | 120.0° |
| N2 | C14 | C15 | C16 | 40.9° | 59.1° |
| C14 | N2 | C13 | H13 | 54.7° | 54.2° |
| C14 | N2 | C13 | H14 | 173.7° | 174.2° |
| C14 | N2 | C18 | H16 | 56.0° | 58.2° |
| C14 | N2 | C18 | H17 | 175.1° | 178.2° |
| N2 | C14 | C15 | H22 | 161.1° | 179.1° |
| N2 | C14 | C15 | H23 | 79.4° | 60.8° |
| N2 | C14 | H24 | H25 | 118.0° | 119.9° |
| C18 | C17 | C16 | H18 | 120.3° | 119.9° |
| C18 | C17 | C16 | H19 | 120.2° | 120.0° |
| C18 | C17 | C16 | C15 | 15.4° | 57.7° |
| C17 | C18 | H16 | H17 | 118.7° | 120.0° |
| C18 | C17 | H18 | H19 | 119.2° | 120.1° |
| C18 | C17 | C16 | H20 | 135.6° | 62.2° |
| C18 | C17 | C16 | H21 | 104.8° | 177.6° |
| C17 | C16 | C15 | C14 | 58.8° | 57.6° |
| C17 | C16 | C15 | H20 | 120.2° | 119.9° |
| C17 | C16 | C15 | H21 | 120.2° | 119.9° |
| C16 | C17 | C18 | H16 | 74.9° | 60.8° |
| C16 | C17 | C18 | H17 | 165.9° | 179.2° |
| C16 | C17 | H18 | H19 | 119.2° | 120.1° |
| C17 | C16 | H20 | H21 | 119.5° | 120.1° |
| C17 | C16 | C15 | H22 | 179.1° | 177.6° |
| C17 | C16 | C15 | H23 | 61.5° | 62.3° |
| C14 | C15 | C16 | H22 | 120.3° | 120.0° |
| C14 | C15 | C16 | H23 | 120.3° | 119.9° |
| C14 | C15 | C16 | H20 | 179.0° | 62.3° |
| C14 | C15 | C16 | H21 | 61.4° | 177.6° |
| C14 | C15 | H22 | H23 | 119.1° | 120.1° |
| C15 | C14 | H24 | H25 | 118.0° | 120.0° |
| C15 | C16 | C17 | H18 | 104.8° | 177.6° |
| C15 | C16 | C17 | H19 | 135.7° | 62.3° |
| C15 | C16 | H20 | H21 | 119.5° | 120.1° |
| C16 | C15 | H22 | H23 | 119.2° | 120.1° |
| C16 | C15 | C14 | H24 | 79.8° | 179.2° |
| C16 | C15 | C14 | H25 | 161.5° | 60.8° |
| H1 | C2 | C3 | H2 | 0.5° | 0.0° |
| H4 | C | H5 | H6 | 120.0° | 120.0° |
| H9 | C10 | C9 | H10 | 0.3° | 0.0° |
| H16 | C18 | C17 | H18 | 45.3° | 59.1° |
| H16 | C18 | C17 | H19 | 164.8° | 179.2° |
| H17 | C18 | C17 | H18 | 73.8° | 60.9° |
| H17 | C18 | C17 | H19 | 45.7° | 59.2° |
| H18 | C17 | C16 | H20 | 15.3° | 57.6° |
| H18 | C17 | C16 | H21 | 135.0° | 62.5° |
| H19 | C17 | C16 | H20 | 104.2° | 177.8° |
| H19 | C17 | C16 | H21 | 15.5° | 57.6° |
| H20 | C16 | C15 | H22 | 60.7° | 57.7° |
| H20 | C16 | C15 | H23 | 58.7° | 177.8° |
| H21 | C16 | C15 | H22 | 58.9° | 62.5° |
| H21 | C16 | C15 | H23 | 178.4° | 57.6° |
| H22 | C15 | C14 | H24 | 40.5° | 60.8° |
| H22 | C15 | C14 | H25 | 78.2° | 59.2° |
| H23 | C15 | C14 | H24 | 159.9° | 59.3° |
| H23 | C15 | C14 | H25 | 41.2° | 179.3° |
