GKN
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C15 | C14 | sing | 1.53Å | 1.54Å | |
| C16 | C14 | sing | 1.53Å | 1.54Å | |
| C14 | C13 | sing | 1.51Å | 1.54Å | |
| C14 | C17 | sing | 1.53Å | 1.54Å | |
| C12 | C13 | doub | 1.38Å | 1.39Å | Aromatic |
| C12 | C11 | sing | 1.38Å | 1.38Å | Aromatic |
| C13 | C18 | sing | 1.38Å | 1.39Å | Aromatic |
| C11 | C10 | doub | 1.40Å | 1.39Å | Aromatic |
| O | C | doub | 1.22Å | 1.23Å | |
| C18 | C19 | doub | 1.38Å | 1.38Å | Aromatic |
| C10 | C | sing | 1.48Å | 1.49Å | |
| C10 | C19 | sing | 1.40Å | 1.39Å | Aromatic |
| C | N | sing | 1.35Å | 1.36Å | |
| N | C1 | sing | 1.40Å | 1.42Å | |
| C2 | C1 | doub | 1.39Å | 1.39Å | Aromatic |
| C2 | C3 | sing | 1.38Å | 1.38Å | Aromatic |
| C1 | C9 | sing | 1.39Å | 1.39Å | Aromatic |
| C3 | C4 | doub | 1.38Å | 1.39Å | Aromatic |
| C9 | C8 | doub | 1.38Å | 1.38Å | Aromatic |
| C4 | C8 | sing | 1.38Å | 1.39Å | Aromatic |
| C4 | C5 | sing | 1.51Å | 1.51Å | |
| C5 | C6 | sing | 1.53Å | 1.53Å | |
| C6 | C7 | sing | 1.51Å | 1.50Å | |
| C7 | O2 | doub | 1.21Å | 1.22Å | |
| C7 | O1 | sing | 1.34Å | 1.31Å | |
| C5 | H1 | sing | 1.09Å | 1.10Å | |
| C5 | H2 | sing | 1.09Å | 1.10Å | |
| C6 | H3 | sing | 1.09Å | 1.10Å | |
| C6 | H4 | sing | 1.09Å | 1.10Å | |
| C2 | H5 | sing | 1.08Å | 1.08Å | |
| C12 | H6 | sing | 1.08Å | 1.08Å | |
| C11 | H7 | sing | 1.08Å | 1.08Å | |
| O1 | H8 | sing | 0.97Å | 0.95Å | |
| C8 | H9 | sing | 1.08Å | 1.08Å | |
| C3 | H10 | sing | 1.08Å | 1.08Å | |
| C9 | H11 | sing | 1.08Å | 1.08Å | |
| N | H12 | sing | 0.97Å | 1.00Å | |
| C19 | H13 | sing | 1.08Å | 1.08Å | |
| C18 | H14 | sing | 1.08Å | 1.08Å | |
| C17 | H15 | sing | 1.09Å | 1.10Å | |
| C17 | H16 | sing | 1.09Å | 1.10Å | |
| C17 | H17 | sing | 1.09Å | 1.10Å | |
| C16 | H18 | sing | 1.09Å | 1.10Å | |
| C16 | H19 | sing | 1.09Å | 1.10Å | |
| C16 | H20 | sing | 1.09Å | 1.10Å | |
| C15 | H21 | sing | 1.09Å | 1.10Å | |
| C15 | H22 | sing | 1.09Å | 1.10Å | |
| C15 | H23 | sing | 1.09Å | 1.10Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C15 | C14 | C16 | 108.7° | 109.5° |
| C15 | C14 | C13 | 109.8° | 109.5° |
| C15 | C14 | C17 | 108.0° | 109.4° |
| C14 | C15 | H21 | 109.5° | 109.5° |
| C14 | C15 | H22 | 109.5° | 109.5° |
| C14 | C15 | H23 | 109.5° | 109.4° |
| C16 | C14 | C13 | 110.7° | 109.5° |
| C16 | C14 | C17 | 108.4° | 109.5° |
| C14 | C16 | H18 | 109.5° | 109.5° |
| C14 | C16 | H19 | 109.5° | 109.4° |
| C14 | C16 | H20 | 109.4° | 109.5° |
| C13 | C14 | C17 | 111.1° | 109.4° |
| C14 | C13 | C12 | 120.9° | 119.8° |
| C14 | C13 | C18 | 121.2° | 119.8° |
| C14 | C17 | H15 | 109.5° | 109.4° |
| C14 | C17 | H16 | 109.5° | 109.5° |
| C14 | C17 | H17 | 109.5° | 109.5° |
| C13 | C12 | C11 | 121.1° | 120.1° |
| C12 | C13 | C18 | 117.8° | 120.3° |
| C13 | C12 | H6 | 119.5° | 119.9° |
| C12 | C11 | C10 | 120.7° | 119.8° |
| C11 | C12 | H6 | 119.4° | 119.9° |
| C12 | C11 | H7 | 119.7° | 120.1° |
| C13 | C18 | C19 | 121.0° | 120.1° |
| C13 | C18 | H14 | 119.5° | 119.9° |
| C11 | C10 | C | 120.3° | 120.1° |
| C11 | C10 | C19 | 118.5° | 119.7° |
| C10 | C11 | H7 | 119.7° | 120.1° |
| O | C | C10 | 120.5° | 120.0° |
| O | C | N | 124.3° | 120.0° |
| C18 | C19 | C10 | 120.7° | 119.9° |
| C18 | C19 | H13 | 119.6° | 120.0° |
| C19 | C18 | H14 | 119.5° | 120.0° |
| C | C10 | C19 | 120.9° | 120.2° |
| C10 | C | N | 115.2° | 120.0° |
| C10 | C19 | H13 | 119.7° | 120.1° |
| C | N | C1 | 129.0° | 120.0° |
| C | N | H12 | 115.5° | 120.0° |
| N | C1 | C2 | 122.6° | 120.1° |
| N | C1 | C9 | 118.2° | 120.0° |
| C1 | N | H12 | 115.5° | 120.0° |
| C1 | C2 | C3 | 120.3° | 120.0° |
| C2 | C1 | C9 | 118.9° | 119.8° |
| C1 | C2 | H5 | 119.9° | 120.0° |
| C2 | C3 | C4 | 121.1° | 120.0° |
| C3 | C2 | H5 | 119.8° | 120.0° |
| C2 | C3 | H10 | 119.5° | 120.0° |
| C1 | C9 | C8 | 120.3° | 119.9° |
| C1 | C9 | H11 | 119.9° | 120.0° |
| C3 | C4 | C8 | 118.2° | 120.2° |
| C3 | C4 | C5 | 120.4° | 119.9° |
| C4 | C3 | H10 | 119.4° | 120.0° |
| C9 | C8 | C4 | 121.1° | 120.1° |
| C9 | C8 | H9 | 119.5° | 120.0° |
| C8 | C9 | H11 | 119.9° | 120.1° |
| C8 | C4 | C5 | 121.2° | 120.0° |
| C4 | C8 | H9 | 119.5° | 119.9° |
| C4 | C5 | C6 | 114.6° | 109.5° |
| C4 | C5 | H1 | 108.2° | 109.5° |
| C4 | C5 | H2 | 108.2° | 109.4° |
| C5 | C6 | C7 | 113.5° | 109.5° |
| C6 | C5 | H1 | 108.2° | 109.5° |
| C6 | C5 | H2 | 108.2° | 109.5° |
| C5 | C6 | H3 | 108.5° | 109.5° |
| C5 | C6 | H4 | 108.5° | 109.4° |
| C6 | C7 | O2 | 123.1° | 120.0° |
| C6 | C7 | O1 | 113.2° | 120.0° |
| C7 | C6 | H3 | 108.5° | 109.5° |
| C7 | C6 | H4 | 108.5° | 109.5° |
| O2 | C7 | O1 | 123.7° | 120.0° |
| C7 | O1 | H8 | 109.5° | 117.0° |
| H1 | C5 | H2 | 109.5° | 109.5° |
| H3 | C6 | H4 | 109.4° | 109.5° |
| H15 | C17 | H16 | 109.5° | 109.4° |
| H15 | C17 | H17 | 109.5° | 109.5° |
| H16 | C17 | H17 | 109.4° | 109.4° |
| H18 | C16 | H19 | 109.5° | 109.4° |
| H18 | C16 | H20 | 109.5° | 109.5° |
| H19 | C16 | H20 | 109.5° | 109.5° |
| H21 | C15 | H22 | 109.5° | 109.5° |
| H21 | C15 | H23 | 109.5° | 109.4° |
| H22 | C15 | H23 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C15 | C14 | C16 | C13 | 120.7° | 120.1° |
| C15 | C14 | C16 | C17 | 117.1° | 120.0° |
| C15 | C14 | C13 | C17 | 119.5° | 119.9° |
| C15 | C14 | C13 | C12 | 79.9° | 59.9° |
| C15 | C14 | C13 | C18 | 95.3° | 120.0° |
| C15 | C14 | C17 | H15 | 180.0° | 180.0° |
| C15 | C14 | C17 | H16 | 60.0° | 60.0° |
| C15 | C14 | C17 | H17 | 60.0° | 60.0° |
| C15 | C14 | C16 | H18 | 180.0° | 60.0° |
| C15 | C14 | C16 | H19 | 60.0° | 59.9° |
| C15 | C14 | C16 | H20 | 60.0° | 180.0° |
| C14 | C15 | H21 | H22 | 120.0° | 120.1° |
| C14 | C15 | H21 | H23 | 120.0° | 119.9° |
| C14 | C15 | H22 | H23 | 120.0° | 120.0° |
| C16 | C14 | C13 | C17 | 120.5° | 120.0° |
| C16 | C14 | C13 | C12 | 40.1° | 180.0° |
| C16 | C14 | C13 | C18 | 144.7° | 0.1° |
| C16 | C14 | C17 | H15 | 62.4° | 59.9° |
| C16 | C14 | C17 | H16 | 57.6° | 60.0° |
| C16 | C14 | C17 | H17 | 177.5° | 180.0° |
| C14 | C16 | H18 | H19 | 120.0° | 119.9° |
| C14 | C16 | H18 | H20 | 120.0° | 120.0° |
| C14 | C16 | H19 | H20 | 120.0° | 120.0° |
| C16 | C14 | C15 | H21 | 180.0° | 180.0° |
| C16 | C14 | C15 | H22 | 60.0° | 60.0° |
| C16 | C14 | C15 | H23 | 60.0° | 60.0° |
| C14 | C13 | C12 | C18 | 175.4° | 179.9° |
| C14 | C13 | C12 | C11 | 172.9° | 179.9° |
| C14 | C13 | C18 | C19 | 172.7° | 179.9° |
| C14 | C13 | C12 | H6 | 7.1° | 0.2° |
| C14 | C13 | C18 | H14 | 7.3° | 0.1° |
| C13 | C14 | C17 | H15 | 59.5° | 60.0° |
| C13 | C14 | C17 | H16 | 179.5° | 180.0° |
| C13 | C14 | C17 | H17 | 60.6° | 60.0° |
| C13 | C14 | C16 | H18 | 59.3° | 60.1° |
| C13 | C14 | C16 | H19 | 60.7° | 180.0° |
| C13 | C14 | C16 | H20 | 179.3° | 60.0° |
| C13 | C14 | C15 | H21 | 58.7° | 59.9° |
| C13 | C14 | C15 | H22 | 178.7° | 180.0° |
| C13 | C14 | C15 | H23 | 61.3° | 60.0° |
| C17 | C14 | C13 | C12 | 160.6° | 60.0° |
| C17 | C14 | C13 | C18 | 24.2° | 120.1° |
| C14 | C17 | H15 | H16 | 120.0° | 120.0° |
| C14 | C17 | H15 | H17 | 120.0° | 120.1° |
| C14 | C17 | H16 | H17 | 120.0° | 120.0° |
| C17 | C14 | C16 | H18 | 62.9° | 180.0° |
| C17 | C14 | C16 | H19 | 177.1° | 60.1° |
| C17 | C14 | C16 | H20 | 57.2° | 60.0° |
| C17 | C14 | C15 | H21 | 62.6° | 60.0° |
| C17 | C14 | C15 | H22 | 57.4° | 60.1° |
| C17 | C14 | C15 | H23 | 177.4° | 179.9° |
| C13 | C12 | C11 | H6 | 180.0° | 179.7° |
| C13 | C12 | C11 | C10 | 0.5° | 0.0° |
| C12 | C13 | C18 | C19 | 2.7° | 0.0° |
| C13 | C12 | C11 | H7 | 179.5° | 180.0° |
| C12 | C13 | C18 | H14 | 177.3° | 180.0° |
| C11 | C12 | C13 | C18 | 2.5° | 0.0° |
| C12 | C11 | C10 | H7 | 180.0° | 179.9° |
| C12 | C11 | C10 | C | 170.4° | 180.0° |
| C12 | C11 | C10 | C19 | 3.4° | 0.0° |
| C13 | C18 | C19 | H14 | 180.0° | 180.0° |
| C13 | C18 | C19 | C10 | 0.1° | 0.0° |
| C18 | C13 | C12 | H6 | 177.5° | 179.7° |
| C13 | C18 | C19 | H13 | 179.8° | 180.0° |
| C11 | C10 | C | O | 40.5° | 0.0° |
| C11 | C10 | C19 | C18 | 3.2° | 0.0° |
| C11 | C10 | C | C19 | 173.6° | 180.0° |
| C11 | C10 | C | N | 140.3° | 180.0° |
| C10 | C11 | C12 | H6 | 179.4° | 179.7° |
| C11 | C10 | C19 | H13 | 176.8° | 180.0° |
| O | C | C10 | N | 179.2° | 180.0° |
| O | C | C10 | C19 | 133.1° | 180.0° |
| O | C | N | C1 | 2.0° | 4.7° |
| O | C | N | H12 | 178.0° | 175.3° |
| C18 | C19 | C10 | C | 170.5° | 180.0° |
| C18 | C19 | C10 | H13 | 180.0° | 180.0° |
| C10 | C | N | C1 | 177.1° | 175.3° |
| C | C10 | C11 | H7 | 9.6° | 0.1° |
| C10 | C | N | H12 | 2.9° | 4.7° |
| C | C10 | C19 | H13 | 9.5° | 0.0° |
| C19 | C10 | C | N | 46.1° | 0.0° |
| C19 | C10 | C11 | H7 | 176.6° | 180.0° |
| C10 | C19 | C18 | H14 | 179.9° | 180.0° |
| C | N | C1 | H12 | 180.0° | 180.0° |
| C | N | C1 | C2 | 0.4° | 145.0° |
| C | N | C1 | C9 | 173.3° | 35.8° |
| N | C1 | C2 | C9 | 173.7° | 179.2° |
| N | C1 | C2 | C3 | 169.9° | 180.0° |
| N | C1 | C9 | C8 | 170.6° | 179.7° |
| N | C1 | C2 | H5 | 10.1° | 0.8° |
| N | C1 | C9 | H11 | 9.4° | 0.3° |
| C1 | C2 | C3 | H5 | 180.0° | 179.2° |
| C1 | C2 | C3 | C4 | 1.0° | 0.5° |
| C2 | C1 | C9 | C8 | 3.4° | 0.5° |
| C1 | C2 | C3 | H10 | 179.0° | 179.5° |
| C2 | C1 | C9 | H11 | 176.6° | 179.5° |
| C2 | C1 | N | H12 | 179.6° | 35.0° |
| C3 | C2 | C1 | C9 | 3.8° | 0.8° |
| C2 | C3 | C4 | H10 | 180.0° | 180.0° |
| C2 | C3 | C4 | C8 | 2.3° | 0.0° |
| C2 | C3 | C4 | C5 | 173.0° | 179.7° |
| C1 | C9 | C8 | H11 | 180.0° | 180.0° |
| C1 | C9 | C8 | C4 | 0.1° | 0.0° |
| C9 | C1 | C2 | H5 | 176.2° | 180.0° |
| C1 | C9 | C8 | H9 | 179.9° | 179.9° |
| C9 | C1 | N | H12 | 6.7° | 144.2° |
| C3 | C4 | C8 | C9 | 2.7° | 0.3° |
| C3 | C4 | C8 | C5 | 175.2° | 179.7° |
| C3 | C4 | C5 | C6 | 146.0° | 90.3° |
| C3 | C4 | C5 | H1 | 25.2° | 29.8° |
| C3 | C4 | C5 | H2 | 93.3° | 149.7° |
| C4 | C3 | C2 | H5 | 179.0° | 179.7° |
| C3 | C4 | C8 | H9 | 177.3° | 179.8° |
| C9 | C8 | C4 | H9 | 180.0° | 179.9° |
| C9 | C8 | C4 | C5 | 172.5° | 180.0° |
| C8 | C4 | C5 | C6 | 38.9° | 90.0° |
| C8 | C4 | C5 | H1 | 159.7° | 150.0° |
| C8 | C4 | C5 | H2 | 81.8° | 30.0° |
| C8 | C4 | C3 | H10 | 177.7° | 180.0° |
| C4 | C8 | C9 | H11 | 179.9° | 180.0° |
| C4 | C5 | C6 | H1 | 120.7° | 120.1° |
| C4 | C5 | C6 | H2 | 120.7° | 119.9° |
| C4 | C5 | C6 | C7 | 177.5° | 180.0° |
| C4 | C5 | H1 | H2 | 117.7° | 119.9° |
| C4 | C5 | C6 | H3 | 61.9° | 60.0° |
| C4 | C5 | C6 | H4 | 56.9° | 60.0° |
| C5 | C4 | C8 | H9 | 7.5° | 0.1° |
| C5 | C4 | C3 | H10 | 7.0° | 0.3° |
| C5 | C6 | C7 | H3 | 120.6° | 120.0° |
| C5 | C6 | C7 | H4 | 120.6° | 119.9° |
| C5 | C6 | C7 | O2 | 45.0° | 0.0° |
| C5 | C6 | C7 | O1 | 135.0° | 180.0° |
| C6 | C5 | H1 | H2 | 117.7° | 120.0° |
| C5 | C6 | H3 | H4 | 118.2° | 119.9° |
| C6 | C7 | O2 | O1 | 179.9° | 180.0° |
| C7 | C6 | C5 | H1 | 56.7° | 60.0° |
| C7 | C6 | C5 | H2 | 61.8° | 60.0° |
| C7 | C6 | H3 | H4 | 118.2° | 120.1° |
| C6 | C7 | O1 | H8 | 179.9° | 180.0° |
| O2 | C7 | C6 | H3 | 75.6° | 120.0° |
| O2 | C7 | C6 | H4 | 165.6° | 120.0° |
| O2 | C7 | O1 | H8 | 0.0° | 0.1° |
| O1 | C7 | C6 | H3 | 104.4° | 60.0° |
| O1 | C7 | C6 | H4 | 14.4° | 60.1° |
| H1 | C5 | C6 | H3 | 177.3° | 180.0° |
| H1 | C5 | C6 | H4 | 63.9° | 60.0° |
| H2 | C5 | C6 | H3 | 58.8° | 60.0° |
| H2 | C5 | C6 | H4 | 177.6° | 179.9° |
| H5 | C2 | C3 | H10 | 1.0° | 0.2° |
| H6 | C12 | C11 | H7 | 0.6° | 0.4° |
| H9 | C8 | C9 | H11 | 0.1° | 0.1° |
| H13 | C19 | C18 | H14 | 0.2° | 0.0° |
| H15 | C17 | H16 | H17 | 120.0° | 120.0° |
| H18 | C16 | H19 | H20 | 120.0° | 120.0° |
| H21 | C15 | H22 | H23 | 120.0° | 120.0° |
