OL1
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| O14 | C13 | sing | 1.43Å | 1.42Å | |
| C13 | C15 | sing | 1.51Å | 1.53Å | |
| C13 | C12 | sing | 1.53Å | 1.52Å | |
| C13 | OXT | sing | 1.43Å | 1.42Å | |
| OXT | HXT | sing | 0.97Å | 0.95Å | |
| C15 | O19 | sing | 1.34Å | 1.35Å | Aromatic |
| C15 | N16 | doub | 1.30Å | 1.32Å | Aromatic |
| O19 | C18 | sing | 1.35Å | 1.37Å | Aromatic |
| C18 | C20 | sing | 1.48Å | 1.40Å | Aromatic |
| C18 | C17 | doub | 1.36Å | 1.32Å | Aromatic |
| C20 | C25 | sing | 1.40Å | 1.39Å | Aromatic |
| C20 | N21 | doub | 1.33Å | 1.36Å | Aromatic |
| C25 | C24 | doub | 1.38Å | 1.40Å | Aromatic |
| C24 | C23 | sing | 1.39Å | 1.40Å | Aromatic |
| C23 | C22 | doub | 1.38Å | 1.40Å | Aromatic |
| C22 | N21 | sing | 1.32Å | 1.33Å | Aromatic |
| C17 | N16 | sing | 1.34Å | 1.33Å | Aromatic |
| C12 | C11 | sing | 1.53Å | 1.53Å | |
| C11 | C10 | sing | 1.53Å | 1.53Å | |
| C10 | C9 | sing | 1.53Å | 1.51Å | |
| C9 | C8 | sing | 1.53Å | 1.53Å | |
| C8 | C7 | sing | 1.53Å | 1.52Å | |
| C7 | C3 | sing | 1.51Å | 1.52Å | |
| C3 | C2 | sing | 1.38Å | 1.40Å | Aromatic |
| C3 | C4 | doub | 1.38Å | 1.40Å | Aromatic |
| C2 | C1 | doub | 1.38Å | 1.40Å | Aromatic |
| C4 | C5 | sing | 1.38Å | 1.39Å | Aromatic |
| C5 | C6 | doub | 1.38Å | 1.41Å | Aromatic |
| C6 | C1 | sing | 1.38Å | 1.40Å | Aromatic |
| O14 | H14 | sing | 0.97Å | 0.95Å | |
| C12 | H121 | sing | 1.09Å | 1.10Å | |
| C12 | H122 | sing | 1.09Å | 1.10Å | |
| C17 | H17 | sing | 1.08Å | 1.08Å | |
| C25 | H25 | sing | 1.08Å | 1.08Å | |
| C24 | H24 | sing | 1.08Å | 1.08Å | |
| C23 | H23 | sing | 1.08Å | 1.08Å | |
| C22 | H22 | sing | 1.08Å | 1.08Å | |
| C11 | H111 | sing | 1.09Å | 1.10Å | |
| C11 | H112 | sing | 1.09Å | 1.10Å | |
| C10 | H101 | sing | 1.09Å | 1.10Å | |
| C10 | H102 | sing | 1.09Å | 1.10Å | |
| C9 | H91C | sing | 1.09Å | 1.10Å | |
| C9 | H92C | sing | 1.09Å | 1.10Å | |
| C8 | H81C | sing | 1.09Å | 1.10Å | |
| C8 | H82C | sing | 1.09Å | 1.10Å | |
| C7 | H71C | sing | 1.09Å | 1.10Å | |
| C7 | H72C | sing | 1.09Å | 1.10Å | |
| C2 | H2 | sing | 1.08Å | 1.08Å | |
| C4 | H4 | sing | 1.08Å | 1.08Å | |
| C1 | H1 | sing | 1.08Å | 1.08Å | |
| C5 | H5 | sing | 1.08Å | 1.08Å | |
| C6 | H6 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| O14 | C13 | C15 | 107.7° | 109.5° |
| O14 | C13 | C12 | 109.3° | 109.5° |
| O14 | C13 | OXT | 107.6° | 109.5° |
| C13 | O14 | H14 | 109.5° | 114.0° |
| C15 | C13 | C12 | 109.3° | 109.5° |
| C15 | C13 | OXT | 109.1° | 109.4° |
| C13 | C15 | O19 | 127.6° | 125.5° |
| C13 | C15 | N16 | 123.7° | 125.4° |
| C12 | C13 | OXT | 113.7° | 109.5° |
| C13 | C12 | C11 | 114.7° | 109.4° |
| C13 | C12 | H121 | 107.7° | 109.5° |
| C13 | C12 | H122 | 106.5° | 109.5° |
| C13 | OXT | HXT | 109.5° | 114.0° |
| O19 | C15 | N16 | 108.6° | 109.1° |
| C15 | O19 | C18 | 106.6° | 107.7° |
| C15 | N16 | C17 | 108.5° | 108.9° |
| O19 | C18 | C20 | 124.6° | 126.6° |
| O19 | C18 | C17 | 107.4° | 106.8° |
| C20 | C18 | C17 | 127.9° | 126.6° |
| C18 | C20 | C25 | 119.9° | 119.7° |
| C18 | C20 | N21 | 121.0° | 119.7° |
| C18 | C17 | N16 | 108.9° | 107.5° |
| C18 | C17 | H17 | 125.6° | 126.3° |
| C25 | C20 | N21 | 119.1° | 120.5° |
| C20 | C25 | C24 | 119.4° | 119.0° |
| C20 | C25 | H25 | 120.3° | 120.5° |
| C20 | N21 | C22 | 122.8° | 121.6° |
| C25 | C24 | C23 | 119.8° | 118.5° |
| C24 | C25 | H25 | 120.3° | 120.5° |
| C25 | C24 | H24 | 120.1° | 120.8° |
| C24 | C23 | C22 | 118.3° | 119.4° |
| C23 | C24 | H24 | 120.1° | 120.7° |
| C24 | C23 | H23 | 120.8° | 120.3° |
| C23 | C22 | N21 | 120.6° | 120.9° |
| C22 | C23 | H23 | 120.9° | 120.3° |
| C23 | C22 | H22 | 119.7° | 119.5° |
| N21 | C22 | H22 | 119.7° | 119.5° |
| N16 | C17 | H17 | 125.5° | 126.2° |
| C12 | C11 | C10 | 112.3° | 109.5° |
| C11 | C12 | H121 | 107.8° | 109.5° |
| C11 | C12 | H122 | 106.6° | 109.5° |
| C12 | C11 | H111 | 108.5° | 109.5° |
| C12 | C11 | H112 | 107.9° | 109.5° |
| C11 | C10 | C9 | 108.0° | 109.5° |
| C10 | C11 | H111 | 108.5° | 109.5° |
| C10 | C11 | H112 | 107.9° | 109.4° |
| C11 | C10 | H101 | 110.0° | 109.5° |
| C11 | C10 | H102 | 110.3° | 109.5° |
| C10 | C9 | C8 | 113.5° | 109.5° |
| C9 | C10 | H101 | 109.9° | 109.5° |
| C9 | C10 | H102 | 110.3° | 109.4° |
| C10 | C9 | H91C | 108.2° | 109.5° |
| C10 | C9 | H92C | 107.2° | 109.5° |
| C9 | C8 | C7 | 105.1° | 109.5° |
| C8 | C9 | H91C | 108.1° | 109.5° |
| C8 | C9 | H92C | 107.2° | 109.4° |
| C9 | C8 | H81C | 111.0° | 109.5° |
| C9 | C8 | H82C | 111.9° | 109.5° |
| C8 | C7 | C3 | 116.3° | 109.5° |
| C7 | C8 | H81C | 111.0° | 109.5° |
| C7 | C8 | H82C | 111.9° | 109.5° |
| C8 | C7 | H71C | 107.2° | 109.5° |
| C8 | C7 | H72C | 105.7° | 109.5° |
| C7 | C3 | C2 | 121.9° | 120.0° |
| C7 | C3 | C4 | 117.8° | 120.0° |
| C3 | C7 | H71C | 107.3° | 109.5° |
| C3 | C7 | H72C | 105.7° | 109.4° |
| C2 | C3 | C4 | 120.3° | 120.1° |
| C3 | C2 | C1 | 119.8° | 120.0° |
| C3 | C2 | H2 | 120.1° | 120.0° |
| C3 | C4 | C5 | 119.7° | 120.0° |
| C3 | C4 | H4 | 120.1° | 120.1° |
| C2 | C1 | C6 | 120.2° | 120.0° |
| C1 | C2 | H2 | 120.1° | 120.0° |
| C2 | C1 | H1 | 119.9° | 120.0° |
| C4 | C5 | C6 | 120.3° | 120.0° |
| C5 | C4 | H4 | 120.1° | 119.9° |
| C4 | C5 | H5 | 119.9° | 120.0° |
| C5 | C6 | C1 | 119.6° | 120.0° |
| C6 | C5 | H5 | 119.8° | 120.0° |
| C5 | C6 | H6 | 120.2° | 120.0° |
| C6 | C1 | H1 | 119.9° | 120.0° |
| C1 | C6 | H6 | 120.2° | 120.0° |
| H121 | C12 | H122 | 113.7° | 109.5° |
| H111 | C11 | H112 | 111.7° | 109.5° |
| H101 | C10 | H102 | 108.3° | 109.5° |
| H91C | C9 | H92C | 112.7° | 109.5° |
| H81C | C8 | H82C | 106.1° | 109.4° |
| H71C | C7 | H72C | 115.0° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| O14 | C13 | C15 | C12 | 118.6° | 120.0° |
| O14 | C13 | C15 | OXT | 116.5° | 120.0° |
| O14 | C13 | C12 | OXT | 120.2° | 120.0° |
| O14 | C13 | OXT | HXT | 138.9° | 180.0° |
| O14 | C13 | C15 | O19 | 101.6° | 120.0° |
| O14 | C13 | C15 | N16 | 75.6° | 59.8° |
| O14 | C13 | C12 | C11 | 63.3° | 60.0° |
| O14 | C13 | C12 | H121 | 56.7° | 180.0° |
| O14 | C13 | C12 | H122 | 179.0° | 60.0° |
| C15 | C13 | C12 | OXT | 122.2° | 120.0° |
| C15 | C13 | OXT | HXT | 104.5° | 60.0° |
| C13 | C15 | O19 | N16 | 177.6° | 179.8° |
| C13 | C15 | O19 | C18 | 178.6° | 180.0° |
| C13 | C15 | N16 | C17 | 178.1° | 179.9° |
| C15 | C13 | C12 | C11 | 179.0° | 180.0° |
| C15 | C13 | O14 | H14 | 160.5° | 60.0° |
| C15 | C13 | C12 | H121 | 61.0° | 60.0° |
| C15 | C13 | C12 | H122 | 61.4° | 60.0° |
| C12 | C13 | OXT | HXT | 17.7° | 60.0° |
| C12 | C13 | C15 | O19 | 17.0° | 120.0° |
| C12 | C13 | C15 | N16 | 165.8° | 60.3° |
| C13 | C12 | C11 | H121 | 120.0° | 120.0° |
| C13 | C12 | C11 | H122 | 117.6° | 120.0° |
| C13 | C12 | C11 | C10 | 177.0° | 180.0° |
| C12 | C13 | O14 | H14 | 80.9° | 60.0° |
| C13 | C12 | H121 | H122 | 117.8° | 120.0° |
| C13 | C12 | C11 | H111 | 57.1° | 60.0° |
| C13 | C12 | C11 | H112 | 64.2° | 60.0° |
| OXT | C13 | C15 | O19 | 141.9° | 0.0° |
| OXT | C13 | C15 | N16 | 40.8° | 179.7° |
| OXT | C13 | C12 | C11 | 56.9° | 60.0° |
| OXT | C13 | O14 | H14 | 43.1° | 180.0° |
| OXT | C13 | C12 | H121 | 176.9° | 59.9° |
| OXT | C13 | C12 | H122 | 60.8° | 180.0° |
| C15 | O19 | C18 | C20 | 179.3° | 180.0° |
| C15 | O19 | C18 | C17 | 1.2° | 0.0° |
| O19 | C15 | N16 | C17 | 0.4° | 0.3° |
| N16 | C15 | O19 | C18 | 1.0° | 0.2° |
| C15 | N16 | C17 | C18 | 0.4° | 0.3° |
| C15 | N16 | C17 | H17 | 179.6° | 179.9° |
| O19 | C18 | C20 | C17 | 179.3° | 179.9° |
| O19 | C18 | C20 | C25 | 21.5° | 175.0° |
| O19 | C18 | C20 | N21 | 158.6° | 4.8° |
| O19 | C18 | C17 | N16 | 1.0° | 0.2° |
| O19 | C18 | C17 | H17 | 179.0° | 180.0° |
| C18 | C20 | C25 | N21 | 180.0° | 179.7° |
| C18 | C20 | C25 | C24 | 179.5° | 180.0° |
| C18 | C20 | N21 | C22 | 179.0° | 179.7° |
| C20 | C18 | C17 | N16 | 179.6° | 179.8° |
| C20 | C18 | C17 | H17 | 0.4° | 0.0° |
| C18 | C20 | C25 | H25 | 0.5° | 0.0° |
| C17 | C18 | C20 | C25 | 159.2° | 5.0° |
| C17 | C18 | C20 | N21 | 20.8° | 175.3° |
| C18 | C17 | N16 | H17 | 180.0° | 179.8° |
| C20 | C25 | C24 | H25 | 180.0° | 180.0° |
| C20 | C25 | C24 | C23 | 0.2° | 0.0° |
| C25 | C20 | N21 | C22 | 1.0° | 0.6° |
| C20 | C25 | C24 | H24 | 179.8° | 180.0° |
| N21 | C20 | C25 | C24 | 0.6° | 0.3° |
| C20 | N21 | C22 | C23 | 1.0° | 0.6° |
| N21 | C20 | C25 | H25 | 179.4° | 179.7° |
| C20 | N21 | C22 | H22 | 179.0° | 179.7° |
| C25 | C24 | C23 | H24 | 180.0° | 180.0° |
| C25 | C24 | C23 | C22 | 0.2° | 0.1° |
| C25 | C24 | C23 | H23 | 179.8° | 180.0° |
| C24 | C23 | C22 | H23 | 180.0° | 179.9° |
| C24 | C23 | C22 | N21 | 0.6° | 0.3° |
| C23 | C24 | C25 | H25 | 179.8° | 180.0° |
| C24 | C23 | C22 | H22 | 179.4° | 180.0° |
| C23 | C22 | N21 | H22 | 180.0° | 179.7° |
| C22 | C23 | C24 | H24 | 179.8° | 180.0° |
| N21 | C22 | C23 | H23 | 179.4° | 179.8° |
| C12 | C11 | C10 | H111 | 120.0° | 120.0° |
| C12 | C11 | C10 | H112 | 118.8° | 120.0° |
| C12 | C11 | C10 | C9 | 82.6° | 180.0° |
| C11 | C12 | H121 | H122 | 117.9° | 120.0° |
| C12 | C11 | H111 | H112 | 118.9° | 120.1° |
| C12 | C11 | C10 | H101 | 37.4° | 60.0° |
| C12 | C11 | C10 | H102 | 156.8° | 60.0° |
| C11 | C10 | C9 | H101 | 120.0° | 120.0° |
| C11 | C10 | C9 | H102 | 120.6° | 120.0° |
| C11 | C10 | C9 | C8 | 170.1° | 180.0° |
| C10 | C11 | C12 | H121 | 63.0° | 60.0° |
| C10 | C11 | C12 | H122 | 59.4° | 60.0° |
| C10 | C11 | H111 | H112 | 118.8° | 119.9° |
| C11 | C10 | H101 | H102 | 120.6° | 120.0° |
| C11 | C10 | C9 | H91C | 69.9° | 60.0° |
| C11 | C10 | C9 | H92C | 51.9° | 60.1° |
| C10 | C9 | C8 | H91C | 120.0° | 120.1° |
| C10 | C9 | C8 | H92C | 118.2° | 120.0° |
| C10 | C9 | C8 | C7 | 174.2° | 179.9° |
| C9 | C10 | C11 | H111 | 157.5° | 59.9° |
| C9 | C10 | C11 | H112 | 36.2° | 60.0° |
| C9 | C10 | H101 | H102 | 120.6° | 120.0° |
| C10 | C9 | H91C | H92C | 118.3° | 120.0° |
| C10 | C9 | C8 | H81C | 65.8° | 59.9° |
| C10 | C9 | C8 | H82C | 52.5° | 60.0° |
| C9 | C8 | C7 | H81C | 120.0° | 120.0° |
| C9 | C8 | C7 | H82C | 121.7° | 120.0° |
| C9 | C8 | C7 | C3 | 174.7° | 180.0° |
| C8 | C9 | C10 | H101 | 50.1° | 60.0° |
| C8 | C9 | C10 | H102 | 69.3° | 60.0° |
| C8 | C9 | H91C | H92C | 118.3° | 119.9° |
| C9 | C8 | H81C | H82C | 121.8° | 119.9° |
| C9 | C8 | C7 | H71C | 65.3° | 60.0° |
| C9 | C8 | C7 | H72C | 57.9° | 60.0° |
| C8 | C7 | C3 | H71C | 120.0° | 120.0° |
| C8 | C7 | C3 | H72C | 116.9° | 120.0° |
| C8 | C7 | C3 | C2 | 2.9° | 90.0° |
| C8 | C7 | C3 | C4 | 176.5° | 90.3° |
| C7 | C8 | C9 | H91C | 54.2° | 60.0° |
| C7 | C8 | C9 | H92C | 67.6° | 60.0° |
| C7 | C8 | H81C | H82C | 121.8° | 120.1° |
| C8 | C7 | H71C | H72C | 117.2° | 120.1° |
| C7 | C3 | C2 | C4 | 179.3° | 179.8° |
| C7 | C3 | C2 | C1 | 179.3° | 180.0° |
| C7 | C3 | C4 | C5 | 179.7° | 180.0° |
| C3 | C7 | C8 | H81C | 54.7° | 60.0° |
| C3 | C7 | C8 | H82C | 63.6° | 60.0° |
| C3 | C7 | H71C | H72C | 117.2° | 119.9° |
| C7 | C3 | C2 | H2 | 0.8° | 0.0° |
| C7 | C3 | C4 | H4 | 0.2° | 0.1° |
| C3 | C2 | C1 | H2 | 180.0° | 180.0° |
| C2 | C3 | C4 | C5 | 0.9° | 0.3° |
| C3 | C2 | C1 | C6 | 1.9° | 0.0° |
| C2 | C3 | C7 | H71C | 122.8° | 30.0° |
| C2 | C3 | C7 | H72C | 114.0° | 150.0° |
| C2 | C3 | C4 | H4 | 179.1° | 179.7° |
| C3 | C2 | C1 | H1 | 178.1° | 180.0° |
| C4 | C3 | C2 | C1 | 1.4° | 0.3° |
| C3 | C4 | C5 | H4 | 180.0° | 179.9° |
| C3 | C4 | C5 | C6 | 0.9° | 0.0° |
| C4 | C3 | C7 | H71C | 56.5° | 149.7° |
| C4 | C3 | C7 | H72C | 66.7° | 29.8° |
| C4 | C3 | C2 | H2 | 178.6° | 179.7° |
| C3 | C4 | C5 | H5 | 179.1° | 179.9° |
| C2 | C1 | C6 | C5 | 1.9° | 0.3° |
| C2 | C1 | C6 | H1 | 180.0° | 180.0° |
| C2 | C1 | C6 | H6 | 178.1° | 180.0° |
| C4 | C5 | C6 | H5 | 180.0° | 179.9° |
| C4 | C5 | C6 | C1 | 1.4° | 0.3° |
| C4 | C5 | C6 | H6 | 178.6° | 180.0° |
| C5 | C6 | C1 | H6 | 180.0° | 179.7° |
| C6 | C5 | C4 | H4 | 179.1° | 179.9° |
| C5 | C6 | C1 | H1 | 178.2° | 179.7° |
| C6 | C1 | C2 | H2 | 178.1° | 180.0° |
| C1 | C6 | C5 | H5 | 178.6° | 179.7° |
| H121 | C12 | C11 | H111 | 177.1° | 180.0° |
| H121 | C12 | C11 | H112 | 55.8° | 60.0° |
| H122 | C12 | C11 | H111 | 60.6° | 60.0° |
| H122 | C12 | C11 | H112 | 178.2° | 180.0° |
| H25 | C25 | C24 | H24 | 0.2° | 0.0° |
| H24 | C24 | C23 | H23 | 0.2° | 0.1° |
| H23 | C23 | C22 | H22 | 0.6° | 0.1° |
| H111 | C11 | C10 | H101 | 82.6° | 180.0° |
| H111 | C11 | C10 | H102 | 36.9° | 60.0° |
| H112 | C11 | C10 | H101 | 156.2° | 60.0° |
| H112 | C11 | C10 | H102 | 84.4° | 180.0° |
| H101 | C10 | C9 | H91C | 170.1° | 180.0° |
| H101 | C10 | C9 | H92C | 68.1° | 60.0° |
| H102 | C10 | C9 | H91C | 50.7° | 60.0° |
| H102 | C10 | C9 | H92C | 172.5° | 180.0° |
| H91C | C9 | C8 | H81C | 174.2° | 180.0° |
| H91C | C9 | C8 | H82C | 67.5° | 60.1° |
| H92C | C9 | C8 | H81C | 52.4° | 60.0° |
| H92C | C9 | C8 | H82C | 170.7° | 180.0° |
| H81C | C8 | C7 | H71C | 174.7° | 180.0° |
| H81C | C8 | C7 | H72C | 62.1° | 60.0° |
| H82C | C8 | C7 | H71C | 56.4° | 60.0° |
| H82C | C8 | C7 | H72C | 179.5° | 179.9° |
| H2 | C2 | C1 | H1 | 1.9° | 0.0° |
| H4 | C4 | C5 | H5 | 0.9° | 0.0° |
| H1 | C1 | C6 | H6 | 1.8° | 0.0° |
| H5 | C5 | C6 | H6 | 1.4° | 0.1° |
