OWN
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C1 | O1 | sing | 1.45Å | 1.42Å | |
| O | C | doub | 1.21Å | 1.23Å | |
| O1 | C | sing | 1.35Å | 1.45Å | |
| C | C2 | sing | 1.47Å | 1.50Å | |
| C13 | C12 | doub | 1.33Å | 1.52Å | |
| C16 | C2 | doub | 1.40Å | 1.39Å | Aromatic |
| C16 | C15 | sing | 1.38Å | 1.39Å | Aromatic |
| C2 | C3 | sing | 1.40Å | 1.39Å | Aromatic |
| C12 | C11 | sing | 1.47Å | 1.51Å | |
| C15 | C14 | doub | 1.39Å | 1.40Å | Aromatic |
| C3 | C4 | doub | 1.39Å | 1.38Å | Aromatic |
| C14 | C4 | sing | 1.40Å | 1.48Å | Aromatic |
| C14 | N1 | sing | 1.40Å | 1.41Å | |
| C4 | N | sing | 1.39Å | 1.40Å | |
| C11 | N1 | sing | 1.35Å | 1.35Å | |
| C11 | O2 | doub | 1.22Å | 1.21Å | |
| N1 | C10 | sing | 1.47Å | 1.45Å | |
| N | C5 | sing | 1.47Å | 1.46Å | |
| N | C9 | sing | 1.47Å | 1.46Å | |
| C5 | C6 | sing | 1.53Å | 1.52Å | |
| C9 | C10 | sing | 1.53Å | 1.53Å | |
| C6 | C7 | sing | 1.53Å | 1.53Å | |
| C6 | C8 | sing | 1.53Å | 1.52Å | |
| C7 | C8 | sing | 1.53Å | 1.52Å | |
| C5 | H1 | sing | 1.09Å | 1.10Å | |
| C5 | H2 | sing | 1.09Å | 1.10Å | |
| C6 | H3 | sing | 1.09Å | 1.10Å | |
| C7 | H4 | sing | 1.09Å | 1.10Å | |
| C7 | H5 | sing | 1.09Å | 1.10Å | |
| C8 | H6 | sing | 1.09Å | 1.10Å | |
| C8 | H7 | sing | 1.09Å | 1.10Å | |
| C1 | H8 | sing | 1.09Å | 1.10Å | |
| C1 | H9 | sing | 1.09Å | 1.10Å | |
| C1 | H10 | sing | 1.09Å | 1.10Å | |
| C10 | H11 | sing | 1.09Å | 1.10Å | |
| C10 | H12 | sing | 1.09Å | 1.10Å | |
| C12 | H13 | sing | 1.08Å | 1.08Å | |
| C13 | H15 | sing | 1.08Å | 1.08Å | |
| C13 | H16 | sing | 1.08Å | 1.08Å | |
| C15 | H18 | sing | 1.08Å | 1.08Å | |
| C16 | H19 | sing | 1.08Å | 1.08Å | |
| C3 | H20 | sing | 1.08Å | 1.08Å | |
| C9 | H21 | sing | 1.09Å | 1.10Å | |
| C9 | H22 | sing | 1.09Å | 1.10Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C1 | O1 | C | 119.4° | 117.0° |
| O1 | C1 | H8 | 109.5° | 109.5° |
| O1 | C1 | H9 | 109.4° | 109.5° |
| O1 | C1 | H10 | 109.4° | 109.5° |
| O | C | O1 | 119.7° | 120.0° |
| O | C | C2 | 121.3° | 120.0° |
| O1 | C | C2 | 119.0° | 120.0° |
| C | C2 | C16 | 119.7° | 120.0° |
| C | C2 | C3 | 119.2° | 120.0° |
| C13 | C12 | C11 | 108.6° | 120.0° |
| C13 | C12 | H13 | 125.7° | 120.0° |
| C12 | C13 | H15 | 120.0° | 120.0° |
| C12 | C13 | H16 | 120.0° | 120.0° |
| C2 | C16 | C15 | 121.4° | 119.8° |
| C16 | C2 | C3 | 121.1° | 120.0° |
| C2 | C16 | H19 | 119.3° | 120.1° |
| C16 | C15 | C14 | 119.6° | 120.2° |
| C16 | C15 | H18 | 120.2° | 119.9° |
| C15 | C16 | H19 | 119.3° | 120.1° |
| C2 | C3 | C4 | 119.3° | 120.1° |
| C2 | C3 | H20 | 120.3° | 120.0° |
| C12 | C11 | N1 | 121.5° | 120.0° |
| C12 | C11 | O2 | 115.2° | 120.0° |
| C11 | C12 | H13 | 125.7° | 120.1° |
| C15 | C14 | C4 | 118.4° | 120.5° |
| C15 | C14 | N1 | 126.4° | 119.3° |
| C14 | C15 | H18 | 120.2° | 119.9° |
| C3 | C4 | C14 | 120.1° | 119.4° |
| C3 | C4 | N | 120.8° | 118.6° |
| C4 | C3 | H20 | 120.3° | 119.9° |
| C4 | C14 | N1 | 115.1° | 120.2° |
| C14 | C4 | N | 119.0° | 122.0° |
| C14 | N1 | C11 | 122.9° | 121.1° |
| C14 | N1 | C10 | 113.3° | 117.7° |
| C4 | N | C5 | 118.1° | 111.0° |
| C4 | N | C9 | 119.5° | 112.8° |
| N1 | C11 | O2 | 123.3° | 120.0° |
| C11 | N1 | C10 | 123.3° | 121.2° |
| N1 | C10 | C9 | 102.3° | 107.3° |
| N1 | C10 | H11 | 111.2° | 109.9° |
| N1 | C10 | H12 | 111.3° | 109.9° |
| C5 | N | C9 | 122.2° | 110.5° |
| N | C5 | C6 | 108.9° | 109.5° |
| N | C5 | H1 | 109.6° | 109.4° |
| N | C5 | H2 | 109.6° | 109.4° |
| N | C9 | C10 | 108.8° | 109.1° |
| N | C9 | H21 | 109.7° | 109.6° |
| N | C9 | H22 | 109.6° | 109.6° |
| C5 | C6 | C7 | 109.9° | 117.5° |
| C5 | C6 | C8 | 108.8° | 117.5° |
| C6 | C5 | H1 | 109.6° | 109.5° |
| C6 | C5 | H2 | 109.6° | 109.5° |
| C5 | C6 | H3 | 121.0° | 115.6° |
| C9 | C10 | H11 | 111.3° | 109.9° |
| C9 | C10 | H12 | 111.2° | 110.0° |
| C10 | C9 | H21 | 109.6° | 109.6° |
| C10 | C9 | H22 | 109.6° | 109.5° |
| C7 | C6 | C8 | 59.9° | 60.0° |
| C6 | C7 | C8 | 60.0° | 60.0° |
| C7 | C6 | H3 | 121.0° | 117.5° |
| C6 | C7 | H4 | 120.0° | 117.5° |
| C6 | C7 | H5 | 120.0° | 117.5° |
| C6 | C8 | C7 | 60.1° | 60.0° |
| C8 | C6 | H3 | 121.1° | 117.5° |
| C6 | C8 | H6 | 120.0° | 117.4° |
| C6 | C8 | H7 | 120.0° | 117.5° |
| C8 | C7 | H4 | 120.0° | 117.5° |
| C8 | C7 | H5 | 120.0° | 117.5° |
| C7 | C8 | H6 | 120.0° | 117.5° |
| C7 | C8 | H7 | 120.0° | 117.5° |
| H1 | C5 | H2 | 109.5° | 109.5° |
| H4 | C7 | H5 | 109.5° | 115.6° |
| H6 | C8 | H7 | 109.5° | 115.6° |
| H8 | C1 | H9 | 109.5° | 109.5° |
| H8 | C1 | H10 | 109.5° | 109.5° |
| H9 | C1 | H10 | 109.5° | 109.4° |
| H11 | C10 | H12 | 109.4° | 109.9° |
| H15 | C13 | H16 | 120.0° | 119.9° |
| H21 | C9 | H22 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C1 | O1 | C | O | 4.5° | 0.0° |
| C1 | O1 | C | C2 | 174.3° | 180.0° |
| O1 | C1 | H8 | H9 | 120.0° | 120.0° |
| O1 | C1 | H8 | H10 | 120.0° | 120.0° |
| O1 | C1 | H9 | H10 | 120.0° | 120.0° |
| O | C | O1 | C2 | 178.8° | 180.0° |
| O | C | C2 | C16 | 4.5° | 179.9° |
| O | C | C2 | C3 | 174.4° | 0.1° |
| O1 | C | C2 | C16 | 174.2° | 0.1° |
| O1 | C | C2 | C3 | 6.8° | 180.0° |
| C | O1 | C1 | H8 | 180.0° | 60.0° |
| C | O1 | C1 | H9 | 60.0° | 180.0° |
| C | O1 | C1 | H10 | 60.0° | 60.1° |
| C | C2 | C16 | C3 | 178.9° | 179.9° |
| C | C2 | C16 | C15 | 179.5° | 179.9° |
| C | C2 | C3 | C4 | 179.3° | 180.0° |
| C | C2 | C16 | H19 | 0.5° | 0.0° |
| C | C2 | C3 | H20 | 0.7° | 0.1° |
| C13 | C12 | C11 | H13 | 180.0° | 179.9° |
| C13 | C12 | C11 | N1 | 121.0° | 176.1° |
| C13 | C12 | C11 | O2 | 60.9° | 4.1° |
| C12 | C13 | H15 | H16 | 180.0° | 180.0° |
| C2 | C16 | C15 | H19 | 180.0° | 179.9° |
| C2 | C16 | C15 | C14 | 0.6° | 0.1° |
| C16 | C2 | C3 | C4 | 1.8° | 0.1° |
| C2 | C16 | C15 | H18 | 179.4° | 180.0° |
| C16 | C2 | C3 | H20 | 178.2° | 180.0° |
| C15 | C16 | C2 | C3 | 1.6° | 0.2° |
| C16 | C15 | C14 | H18 | 180.0° | 179.9° |
| C16 | C15 | C14 | C4 | 0.0° | 0.1° |
| C16 | C15 | C14 | N1 | 179.1° | 179.7° |
| C2 | C3 | C4 | H20 | 180.0° | 179.9° |
| C2 | C3 | C4 | C14 | 1.1° | 0.1° |
| C2 | C3 | C4 | N | 178.0° | 179.2° |
| C3 | C2 | C16 | H19 | 178.4° | 179.9° |
| C12 | C11 | N1 | C14 | 12.8° | 174.3° |
| C12 | C11 | N1 | O2 | 177.9° | 179.9° |
| C12 | C11 | N1 | C10 | 159.0° | 6.1° |
| C11 | C12 | C13 | H15 | 180.0° | 179.9° |
| C11 | C12 | C13 | H16 | 0.0° | 0.1° |
| C15 | C14 | C4 | C3 | 0.2° | 0.2° |
| C15 | C14 | C4 | N1 | 179.2° | 179.8° |
| C15 | C14 | C4 | N | 177.2° | 179.1° |
| C15 | C14 | N1 | C11 | 47.1° | 11.7° |
| C15 | C14 | N1 | C10 | 140.3° | 168.7° |
| C14 | C15 | C16 | H19 | 179.4° | 180.0° |
| C3 | C4 | C14 | N | 176.9° | 179.3° |
| C3 | C4 | C14 | N1 | 179.4° | 179.6° |
| C3 | C4 | N | C5 | 3.7° | 32.4° |
| C3 | C4 | N | C9 | 178.7° | 157.1° |
| C4 | C14 | N1 | C11 | 132.1° | 168.1° |
| C4 | C14 | N1 | C10 | 40.5° | 11.5° |
| C14 | C4 | N | C5 | 173.2° | 148.3° |
| C14 | C4 | N | C9 | 1.8° | 23.6° |
| C4 | C14 | C15 | H18 | 179.9° | 179.8° |
| C14 | C4 | C3 | H20 | 178.9° | 179.8° |
| N1 | C14 | C4 | N | 3.6° | 1.1° |
| C14 | N1 | C11 | C10 | 171.8° | 179.6° |
| C14 | N1 | C11 | O2 | 169.3° | 5.6° |
| C14 | N1 | C10 | C9 | 70.3° | 41.0° |
| C14 | N1 | C10 | H11 | 48.5° | 160.4° |
| C14 | N1 | C10 | H12 | 170.8° | 78.6° |
| N1 | C14 | C15 | H18 | 0.9° | 0.4° |
| C4 | N | C5 | C9 | 174.8° | 125.9° |
| C4 | N | C5 | C6 | 174.0° | 176.0° |
| C4 | N | C9 | C10 | 33.2° | 53.8° |
| C4 | N | C5 | H1 | 54.1° | 63.9° |
| C4 | N | C5 | H2 | 66.1° | 56.0° |
| N | C4 | C3 | H20 | 2.0° | 0.9° |
| C4 | N | C9 | H21 | 86.7° | 66.1° |
| C4 | N | C9 | H22 | 153.1° | 173.7° |
| C11 | N1 | C10 | C9 | 102.2° | 138.7° |
| C11 | N1 | C10 | H11 | 139.0° | 19.2° |
| C11 | N1 | C10 | H12 | 16.6° | 101.8° |
| N1 | C11 | C12 | H13 | 59.0° | 3.8° |
| O2 | C11 | N1 | C10 | 18.9° | 174.0° |
| O2 | C11 | C12 | H13 | 119.1° | 176.1° |
| N1 | C10 | C9 | N | 64.3° | 61.8° |
| N1 | C10 | C9 | H11 | 118.8° | 119.4° |
| N1 | C10 | C9 | H12 | 118.9° | 119.5° |
| N1 | C10 | H11 | H12 | 123.4° | 121.0° |
| N1 | C10 | C9 | H21 | 55.6° | 58.1° |
| N1 | C10 | C9 | H22 | 175.8° | 178.3° |
| N | C5 | C6 | H1 | 119.9° | 120.0° |
| N | C5 | C6 | H2 | 119.9° | 120.0° |
| C5 | N | C9 | C10 | 141.5° | 178.8° |
| N | C5 | C6 | C7 | 179.4° | 173.8° |
| N | C5 | C6 | C8 | 115.5° | 117.5° |
| N | C5 | H1 | H2 | 120.3° | 120.0° |
| N | C5 | C6 | H3 | 31.7° | 28.2° |
| C5 | N | C9 | H21 | 98.6° | 58.9° |
| C5 | N | C9 | H22 | 21.6° | 61.3° |
| C9 | N | C5 | C6 | 11.2° | 58.0° |
| N | C9 | C10 | H21 | 119.9° | 119.9° |
| N | C9 | C10 | H22 | 119.9° | 119.9° |
| C9 | N | C5 | H1 | 131.1° | 62.0° |
| C9 | N | C5 | H2 | 108.7° | 178.0° |
| N | C9 | C10 | H11 | 54.6° | 178.7° |
| N | C9 | C10 | H12 | 176.9° | 57.7° |
| N | C9 | H21 | H22 | 120.3° | 120.2° |
| C5 | C6 | C7 | C8 | 100.8° | 107.5° |
| C5 | C6 | C7 | H3 | 148.9° | 145.0° |
| C5 | C6 | C8 | H3 | 147.2° | 145.0° |
| C6 | C5 | H1 | H2 | 120.3° | 120.0° |
| C5 | C6 | C7 | H4 | 149.8° | 145.0° |
| C5 | C6 | C7 | H5 | 8.7° | 0.0° |
| C5 | C6 | C8 | H6 | 6.9° | 0.0° |
| C5 | C6 | C8 | H7 | 147.9° | 145.0° |
| C9 | C10 | H11 | H12 | 123.3° | 121.1° |
| C10 | C9 | H21 | H22 | 120.3° | 120.2° |
| C7 | C6 | C8 | H3 | 110.2° | 107.5° |
| C6 | C7 | C8 | H4 | 109.5° | 107.5° |
| C6 | C7 | C8 | H5 | 109.5° | 107.5° |
| C7 | C6 | C5 | H1 | 60.7° | 66.2° |
| C7 | C6 | C5 | H2 | 59.5° | 53.8° |
| C6 | C7 | H4 | H5 | 144.7° | 145.7° |
| C7 | C6 | C8 | H6 | 109.5° | 107.5° |
| C7 | C6 | C8 | H7 | 109.5° | 107.5° |
| C8 | C6 | C5 | H1 | 124.6° | 2.5° |
| C8 | C6 | C5 | H2 | 4.4° | 122.5° |
| C6 | C8 | H6 | H7 | 144.7° | 145.6° |
| C8 | C7 | H4 | H5 | 144.7° | 145.6° |
| C7 | C8 | H6 | H7 | 144.7° | 145.8° |
| H1 | C5 | C6 | H3 | 88.2° | 148.1° |
| H2 | C5 | C6 | H3 | 151.6° | 91.8° |
| H3 | C6 | C7 | H4 | 0.8° | 0.0° |
| H3 | C6 | C7 | H5 | 140.2° | 145.1° |
| H3 | C6 | C8 | H6 | 140.3° | 145.0° |
| H3 | C6 | C8 | H7 | 0.7° | 0.0° |
| H4 | C7 | C8 | H6 | 141.0° | 145.1° |
| H4 | C7 | C8 | H7 | 0.0° | 0.0° |
| H5 | C7 | C8 | H6 | 0.0° | 0.1° |
| H5 | C7 | C8 | H7 | 141.0° | 145.0° |
| H8 | C1 | H9 | H10 | 120.0° | 120.0° |
| H11 | C10 | C9 | H21 | 174.5° | 61.3° |
| H11 | C10 | C9 | H22 | 65.3° | 58.8° |
| H12 | C10 | C9 | H21 | 63.2° | 177.6° |
| H12 | C10 | C9 | H22 | 57.0° | 62.2° |
| H13 | C12 | C13 | H15 | 0.0° | 0.1° |
| H13 | C12 | C13 | H16 | 180.0° | 180.0° |
| H18 | C15 | C16 | H19 | 0.6° | 0.1° |
