OGO
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| O3 | C13 | doub | 1.22Å | 1.23Å | |
| C13 | N1 | sing | 1.34Å | 1.37Å | |
| C13 | C12 | sing | 1.46Å | 1.43Å | |
| N1 | C14 | sing | 1.38Å | 1.39Å | |
| C12 | C11 | doub | 1.37Å | 1.36Å | |
| C14 | C15 | doub | 1.39Å | 1.39Å | Aromatic |
| C14 | C19 | sing | 1.41Å | 1.41Å | Aromatic |
| C15 | C16 | sing | 1.38Å | 1.38Å | Aromatic |
| C11 | C19 | sing | 1.47Å | 1.46Å | |
| C11 | C10 | sing | 1.48Å | 1.48Å | |
| C19 | C18 | doub | 1.40Å | 1.39Å | Aromatic |
| C10 | O2 | doub | 1.21Å | 1.22Å | |
| C10 | N | sing | 1.35Å | 1.33Å | |
| C16 | C17 | doub | 1.39Å | 1.38Å | Aromatic |
| N | C8 | sing | 1.48Å | 1.47Å | |
| N | C9 | sing | 1.48Å | 1.47Å | |
| C8 | C7 | sing | 1.54Å | 1.54Å | |
| C18 | C17 | sing | 1.37Å | 1.38Å | Aromatic |
| C7 | C9 | sing | 1.54Å | 1.54Å | |
| C7 | O1 | sing | 1.43Å | 1.45Å | |
| C5 | C4 | doub | 1.38Å | 1.39Å | Aromatic |
| C5 | C6 | sing | 1.39Å | 1.39Å | Aromatic |
| C4 | C3 | sing | 1.38Å | 1.38Å | Aromatic |
| O1 | C6 | sing | 1.36Å | 1.37Å | |
| C6 | C1 | doub | 1.39Å | 1.41Å | Aromatic |
| C3 | C2 | doub | 1.38Å | 1.39Å | Aromatic |
| C1 | C2 | sing | 1.39Å | 1.39Å | Aromatic |
| C1 | O | sing | 1.36Å | 1.37Å | |
| O | C | sing | 1.43Å | 1.43Å | |
| N1 | H1 | sing | 0.97Å | 1.00Å | |
| C4 | H2 | sing | 1.08Å | 1.08Å | |
| C5 | H3 | sing | 1.08Å | 1.08Å | |
| C7 | H4 | sing | 1.09Å | 1.10Å | |
| C8 | H5 | sing | 1.09Å | 1.10Å | |
| C8 | H6 | sing | 1.09Å | 1.10Å | |
| C15 | H7 | sing | 1.08Å | 1.08Å | |
| C17 | H8 | sing | 1.08Å | 1.08Å | |
| C12 | H9 | sing | 1.08Å | 1.08Å | |
| C18 | H10 | sing | 1.08Å | 1.08Å | |
| C16 | H11 | sing | 1.08Å | 1.08Å | |
| C9 | H12 | sing | 1.09Å | 1.10Å | |
| C9 | H13 | sing | 1.09Å | 1.10Å | |
| C | H14 | sing | 1.09Å | 1.10Å | |
| C | H15 | sing | 1.09Å | 1.10Å | |
| C | H16 | sing | 1.09Å | 1.10Å | |
| C3 | H17 | sing | 1.08Å | 1.08Å | |
| C2 | H18 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| O3 | C13 | N1 | 120.2° | 119.5° |
| O3 | C13 | C12 | 124.0° | 119.5° |
| N1 | C13 | C12 | 115.8° | 121.0° |
| C13 | N1 | C14 | 124.4° | 121.3° |
| C13 | N1 | H1 | 117.8° | 119.4° |
| C13 | C12 | C11 | 123.1° | 119.5° |
| C13 | C12 | H9 | 118.4° | 120.3° |
| N1 | C14 | C15 | 120.7° | 120.5° |
| N1 | C14 | C19 | 119.4° | 120.2° |
| C14 | N1 | H1 | 117.8° | 119.3° |
| C12 | C11 | C19 | 119.7° | 118.5° |
| C12 | C11 | C10 | 119.0° | 120.7° |
| C11 | C12 | H9 | 118.5° | 120.3° |
| C15 | C14 | C19 | 119.9° | 119.3° |
| C14 | C15 | C16 | 119.8° | 119.8° |
| C14 | C15 | H7 | 120.1° | 120.0° |
| C14 | C19 | C11 | 117.5° | 119.5° |
| C14 | C19 | C18 | 119.2° | 119.9° |
| C15 | C16 | C17 | 120.6° | 120.7° |
| C16 | C15 | H7 | 120.1° | 120.1° |
| C15 | C16 | H11 | 119.7° | 119.6° |
| C19 | C11 | C10 | 121.1° | 120.7° |
| C11 | C19 | C18 | 123.3° | 120.7° |
| C11 | C10 | O2 | 119.7° | 120.0° |
| C11 | C10 | N | 118.5° | 120.0° |
| C19 | C18 | C17 | 120.0° | 119.8° |
| C19 | C18 | H10 | 120.0° | 120.1° |
| O2 | C10 | N | 121.9° | 120.0° |
| C10 | N | C8 | 136.2° | 134.5° |
| C10 | N | C9 | 128.1° | 134.5° |
| C16 | C17 | C18 | 120.4° | 120.5° |
| C16 | C17 | H8 | 119.8° | 119.8° |
| C17 | C16 | H11 | 119.7° | 119.7° |
| C8 | N | C9 | 93.9° | 91.0° |
| N | C8 | C7 | 87.7° | 86.1° |
| N | C8 | H5 | 114.6° | 113.8° |
| N | C8 | H6 | 114.6° | 113.8° |
| N | C9 | C7 | 87.8° | 86.1° |
| N | C9 | H12 | 114.6° | 113.7° |
| N | C9 | H13 | 114.6° | 113.7° |
| C8 | C7 | C9 | 88.4° | 86.3° |
| C8 | C7 | O1 | 114.6° | 113.7° |
| C8 | C7 | H4 | 114.4° | 113.8° |
| C7 | C8 | H5 | 114.6° | 113.8° |
| C7 | C8 | H6 | 114.6° | 113.8° |
| C18 | C17 | H8 | 119.8° | 119.7° |
| C17 | C18 | H10 | 120.0° | 120.1° |
| C9 | C7 | O1 | 105.5° | 113.7° |
| C9 | C7 | H4 | 114.4° | 113.7° |
| C7 | C9 | H12 | 114.6° | 113.7° |
| C7 | C9 | H13 | 114.6° | 113.8° |
| C7 | O1 | C6 | 119.2° | 117.0° |
| O1 | C7 | H4 | 115.9° | 112.9° |
| C4 | C5 | C6 | 119.5° | 120.0° |
| C5 | C4 | C3 | 120.5° | 120.2° |
| C5 | C4 | H2 | 119.8° | 119.9° |
| C4 | C5 | H3 | 120.2° | 120.0° |
| C5 | C6 | O1 | 124.8° | 120.1° |
| C5 | C6 | C1 | 120.0° | 119.8° |
| C6 | C5 | H3 | 120.3° | 120.0° |
| C4 | C3 | C2 | 120.7° | 120.1° |
| C3 | C4 | H2 | 119.8° | 119.9° |
| C4 | C3 | H17 | 119.6° | 120.0° |
| O1 | C6 | C1 | 115.2° | 120.1° |
| C6 | C1 | C2 | 119.7° | 119.8° |
| C6 | C1 | O | 115.2° | 120.1° |
| C3 | C2 | C1 | 119.6° | 120.1° |
| C2 | C3 | H17 | 119.6° | 119.9° |
| C3 | C2 | H18 | 120.2° | 120.0° |
| C2 | C1 | O | 125.1° | 120.1° |
| C1 | C2 | H18 | 120.2° | 120.0° |
| C1 | O | C | 118.0° | 117.0° |
| O | C | H14 | 109.5° | 109.4° |
| O | C | H15 | 109.5° | 109.4° |
| O | C | H16 | 109.5° | 109.5° |
| H5 | C8 | H6 | 109.5° | 113.0° |
| H12 | C9 | H13 | 109.5° | 113.1° |
| H14 | C | H15 | 109.4° | 109.5° |
| H14 | C | H16 | 109.5° | 109.5° |
| H15 | C | H16 | 109.5° | 109.4° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| O3 | C13 | N1 | C12 | 177.9° | 180.0° |
| O3 | C13 | N1 | C14 | 175.4° | 180.0° |
| O3 | C13 | C12 | C11 | 176.4° | 180.0° |
| O3 | C13 | N1 | H1 | 4.6° | 0.2° |
| O3 | C13 | C12 | H9 | 3.6° | 0.0° |
| C13 | N1 | C14 | H1 | 180.0° | 179.8° |
| N1 | C13 | C12 | C11 | 1.3° | 0.0° |
| C13 | N1 | C14 | C15 | 179.6° | 179.8° |
| C13 | N1 | C14 | C19 | 0.2° | 0.2° |
| N1 | C13 | C12 | H9 | 178.7° | 180.0° |
| C12 | C13 | N1 | C14 | 2.5° | 0.1° |
| C13 | C12 | C11 | H9 | 180.0° | 180.0° |
| C13 | C12 | C11 | C19 | 1.9° | 0.3° |
| C13 | C12 | C11 | C10 | 172.8° | 180.0° |
| C12 | C13 | N1 | H1 | 177.5° | 179.7° |
| N1 | C14 | C15 | C19 | 179.8° | 180.0° |
| N1 | C14 | C15 | C16 | 178.6° | 180.0° |
| N1 | C14 | C19 | C11 | 3.0° | 0.5° |
| N1 | C14 | C19 | C18 | 177.0° | 180.0° |
| N1 | C14 | C15 | H7 | 1.4° | 0.1° |
| C12 | C11 | C19 | C14 | 4.1° | 0.6° |
| C12 | C11 | C19 | C10 | 174.6° | 179.7° |
| C12 | C11 | C19 | C18 | 175.9° | 180.0° |
| C12 | C11 | C10 | O2 | 114.3° | 103.1° |
| C12 | C11 | C10 | N | 66.4° | 76.9° |
| C14 | C15 | C16 | H7 | 180.0° | 179.9° |
| C15 | C14 | C19 | C11 | 177.1° | 179.5° |
| C15 | C14 | C19 | C18 | 2.9° | 0.0° |
| C14 | C15 | C16 | C17 | 0.9° | 0.1° |
| C15 | C14 | N1 | H1 | 0.4° | 0.0° |
| C14 | C15 | C16 | H11 | 179.1° | 179.9° |
| C19 | C14 | C15 | C16 | 1.2° | 0.0° |
| C14 | C19 | C11 | C18 | 180.0° | 179.5° |
| C14 | C19 | C11 | C10 | 170.5° | 179.8° |
| C14 | C19 | C18 | C17 | 2.4° | 0.0° |
| C19 | C14 | N1 | H1 | 179.8° | 180.0° |
| C19 | C14 | C15 | H7 | 178.7° | 179.9° |
| C14 | C19 | C18 | H10 | 177.6° | 180.0° |
| C15 | C16 | C17 | H11 | 180.0° | 180.0° |
| C15 | C16 | C17 | C18 | 1.4° | 0.1° |
| C15 | C16 | C17 | H8 | 178.6° | 180.0° |
| C19 | C11 | C10 | O2 | 60.3° | 76.6° |
| C19 | C11 | C10 | N | 119.0° | 103.4° |
| C11 | C19 | C18 | C17 | 177.6° | 179.5° |
| C19 | C11 | C12 | H9 | 178.1° | 179.7° |
| C11 | C19 | C18 | H10 | 2.4° | 0.5° |
| C10 | C11 | C19 | C18 | 9.4° | 0.3° |
| C11 | C10 | O2 | N | 179.3° | 180.0° |
| C11 | C10 | N | C8 | 8.4° | 175.7° |
| C11 | C10 | N | C9 | 168.6° | 4.3° |
| C10 | C11 | C12 | H9 | 7.2° | 0.0° |
| C19 | C18 | C17 | C16 | 0.3° | 0.1° |
| C19 | C18 | C17 | H10 | 180.0° | 180.0° |
| C19 | C18 | C17 | H8 | 179.7° | 180.0° |
| O2 | C10 | N | C8 | 170.8° | 4.3° |
| O2 | C10 | N | C9 | 10.7° | 175.7° |
| C10 | N | C8 | C9 | 164.5° | 180.0° |
| C10 | N | C8 | C7 | 175.9° | 155.4° |
| C10 | N | C9 | C7 | 177.8° | 155.4° |
| C10 | N | C8 | H5 | 68.0° | 90.3° |
| C10 | N | C8 | H6 | 59.7° | 41.0° |
| C10 | N | C9 | H12 | 61.7° | 41.1° |
| C10 | N | C9 | H13 | 66.1° | 90.3° |
| C16 | C17 | C18 | H8 | 180.0° | 180.0° |
| C17 | C16 | C15 | H7 | 179.1° | 180.0° |
| C16 | C17 | C18 | H10 | 179.7° | 180.0° |
| N | C8 | C7 | H5 | 116.1° | 114.3° |
| N | C8 | C7 | H6 | 116.1° | 114.4° |
| C8 | N | C9 | C7 | 11.4° | 24.6° |
| N | C8 | C7 | O1 | 117.2° | 138.0° |
| N | C8 | C7 | H4 | 105.4° | 90.7° |
| N | C8 | H5 | H6 | 130.3° | 131.8° |
| C8 | N | C9 | H12 | 104.7° | 138.9° |
| C8 | N | C9 | H13 | 127.5° | 89.7° |
| N | C9 | C7 | H12 | 116.1° | 114.3° |
| N | C9 | C7 | H13 | 116.1° | 114.3° |
| N | C9 | C7 | O1 | 126.0° | 138.0° |
| N | C9 | C7 | H4 | 105.4° | 90.9° |
| C9 | N | C8 | H5 | 127.5° | 89.7° |
| C9 | N | C8 | H6 | 104.7° | 139.0° |
| N | C9 | H12 | H13 | 130.3° | 131.8° |
| C8 | C7 | C9 | O1 | 115.1° | 114.4° |
| C8 | C7 | C9 | H4 | 116.2° | 114.5° |
| C8 | C7 | O1 | H4 | 136.8° | 131.7° |
| C8 | C7 | O1 | C6 | 56.2° | 105.0° |
| C7 | C8 | H5 | H6 | 130.4° | 131.7° |
| C8 | C7 | C9 | H12 | 105.3° | 137.9° |
| C8 | C7 | C9 | H13 | 127.0° | 90.6° |
| C18 | C17 | C16 | H11 | 178.6° | 179.9° |
| C9 | C7 | O1 | H4 | 127.7° | 131.6° |
| C9 | C7 | O1 | C6 | 151.7° | 158.3° |
| C9 | C7 | C8 | H5 | 126.9° | 90.7° |
| C9 | C7 | C8 | H6 | 105.3° | 138.0° |
| C7 | C9 | H12 | H13 | 130.3° | 131.8° |
| C7 | O1 | C6 | C5 | 36.8° | 5.9° |
| C7 | O1 | C6 | C1 | 142.9° | 174.1° |
| O1 | C7 | C8 | H5 | 126.7° | 23.7° |
| O1 | C7 | C8 | H6 | 1.1° | 107.6° |
| O1 | C7 | C9 | H12 | 9.8° | 107.8° |
| O1 | C7 | C9 | H13 | 117.9° | 23.7° |
| C4 | C5 | C6 | H3 | 180.0° | 180.0° |
| C5 | C4 | C3 | H2 | 180.0° | 179.7° |
| C4 | C5 | C6 | O1 | 178.3° | 180.0° |
| C4 | C5 | C6 | C1 | 1.5° | 0.0° |
| C5 | C4 | C3 | C2 | 1.3° | 0.0° |
| C5 | C4 | C3 | H17 | 178.8° | 179.7° |
| C6 | C5 | C4 | C3 | 0.1° | 0.0° |
| C5 | C6 | O1 | C1 | 179.7° | 180.0° |
| C5 | C6 | C1 | C2 | 1.5° | 0.0° |
| C5 | C6 | C1 | O | 177.6° | 179.9° |
| C6 | C5 | C4 | H2 | 179.9° | 179.8° |
| C4 | C3 | C2 | H17 | 180.0° | 179.8° |
| C4 | C3 | C2 | C1 | 1.2° | 0.0° |
| C3 | C4 | C5 | H3 | 179.9° | 180.0° |
| C4 | C3 | C2 | H18 | 178.8° | 179.9° |
| O1 | C6 | C1 | C2 | 178.3° | 179.9° |
| O1 | C6 | C1 | O | 2.7° | 0.1° |
| O1 | C6 | C5 | H3 | 1.7° | 0.1° |
| C6 | O1 | C7 | H4 | 80.6° | 26.7° |
| C6 | C1 | C2 | C3 | 0.1° | 0.0° |
| C6 | C1 | C2 | O | 178.9° | 179.9° |
| C6 | C1 | O | C | 176.8° | 180.0° |
| C1 | C6 | C5 | H3 | 178.5° | 180.0° |
| C6 | C1 | C2 | H18 | 179.9° | 180.0° |
| C3 | C2 | C1 | H18 | 180.0° | 179.9° |
| C3 | C2 | C1 | O | 178.8° | 179.9° |
| C2 | C3 | C4 | H2 | 178.8° | 179.7° |
| C2 | C1 | O | C | 2.2° | 0.1° |
| C1 | C2 | C3 | H17 | 178.8° | 179.8° |
| C1 | O | C | H14 | 180.0° | 60.0° |
| C1 | O | C | H15 | 60.0° | 60.0° |
| C1 | O | C | H16 | 60.0° | 179.9° |
| O | C1 | C2 | H18 | 1.2° | 0.1° |
| O | C | H14 | H15 | 120.0° | 119.9° |
| O | C | H14 | H16 | 120.0° | 120.1° |
| O | C | H15 | H16 | 120.0° | 120.0° |
| H2 | C4 | C5 | H3 | 0.1° | 0.3° |
| H2 | C4 | C3 | H17 | 1.2° | 0.0° |
| H4 | C7 | C8 | H5 | 10.7° | 155.0° |
| H4 | C7 | C8 | H6 | 138.5° | 23.6° |
| H4 | C7 | C9 | H12 | 138.5° | 23.4° |
| H4 | C7 | C9 | H13 | 10.7° | 154.9° |
| H7 | C15 | C16 | H11 | 0.9° | 0.0° |
| H8 | C17 | C18 | H10 | 0.3° | 0.0° |
| H8 | C17 | C16 | H11 | 1.4° | 0.1° |
| H14 | C | H15 | H16 | 120.0° | 120.1° |
| H17 | C3 | C2 | H18 | 1.2° | 0.3° |
