0CP
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C1 | O1 | sing | 1.43Å | 1.43Å | |
| N1 | C16 | sing | 1.46Å | 1.46Å | |
| N1 | C17 | sing | 1.34Å | 1.34Å | |
| O1 | C2 | sing | 1.36Å | 1.37Å | |
| C2 | C3 | doub | 1.39Å | 1.48Å | Aromatic |
| C2 | C14 | sing | 1.39Å | 1.39Å | Aromatic |
| N2 | C17 | sing | 1.34Å | 1.34Å | |
| N2 | C18 | sing | 1.46Å | 1.46Å | |
| O2 | C3 | sing | 1.36Å | 1.37Å | |
| O2 | C4 | sing | 1.43Å | 1.43Å | |
| C3 | C11 | sing | 1.39Å | 1.40Å | Aromatic |
| O3 | C17 | doub | 1.22Å | 1.22Å | |
| C4 | C5 | sing | 1.55Å | 1.53Å | |
| C4 | C9 | sing | 1.56Å | 1.52Å | |
| C5 | C6 | sing | 1.56Å | 1.52Å | |
| C6 | C7 | sing | 1.56Å | 1.52Å | |
| C6 | C10 | sing | 1.57Å | 1.51Å | |
| C7 | C8 | sing | 1.55Å | 1.53Å | |
| C8 | C9 | sing | 1.56Å | 1.51Å | |
| C9 | C10 | sing | 1.57Å | 1.51Å | |
| C11 | C12 | doub | 1.38Å | 1.40Å | Aromatic |
| C12 | C13 | sing | 1.38Å | 1.40Å | Aromatic |
| C12 | C15 | sing | 1.51Å | 1.49Å | |
| C13 | C14 | doub | 1.38Å | 1.39Å | Aromatic |
| C15 | C16 | sing | 1.53Å | 1.53Å | |
| C15 | C18 | sing | 1.53Å | 1.53Å | |
| C1 | H1 | sing | 1.09Å | 1.10Å | |
| C1 | H1A | sing | 1.09Å | 1.10Å | |
| C1 | H1B | sing | 1.09Å | 1.10Å | |
| N1 | HN1 | sing | 0.97Å | 1.00Å | |
| N2 | HN2 | sing | 0.97Å | 1.00Å | |
| C4 | H4 | sing | 1.09Å | 1.10Å | |
| C5 | H5 | sing | 1.09Å | 1.10Å | |
| C5 | H5A | sing | 1.09Å | 1.10Å | |
| C6 | H6 | sing | 1.09Å | 1.10Å | |
| C7 | H7 | sing | 1.09Å | 1.10Å | |
| C7 | H7A | sing | 1.09Å | 1.10Å | |
| C8 | H8 | sing | 1.09Å | 1.10Å | |
| C8 | H8A | sing | 1.09Å | 1.10Å | |
| C9 | H9 | sing | 1.09Å | 1.10Å | |
| C10 | H10 | sing | 1.09Å | 1.10Å | |
| C10 | H10A | sing | 1.09Å | 1.10Å | |
| C11 | H11 | sing | 1.08Å | 1.08Å | |
| C13 | H13 | sing | 1.08Å | 1.08Å | |
| C14 | H14 | sing | 1.08Å | 1.08Å | |
| C15 | H15 | sing | 1.09Å | 1.10Å | |
| C16 | H16 | sing | 1.09Å | 1.10Å | |
| C16 | H16A | sing | 1.09Å | 1.10Å | |
| C18 | H18 | sing | 1.09Å | 1.10Å | |
| C18 | H18A | sing | 1.09Å | 1.10Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C1 | O1 | C2 | 121.3° | 117.0° |
| O1 | C1 | H1 | 109.5° | 109.5° |
| O1 | C1 | H1A | 109.5° | 109.4° |
| O1 | C1 | H1B | 109.5° | 109.4° |
| C16 | N1 | C17 | 122.6° | 121.4° |
| N1 | C16 | C15 | 109.5° | 109.2° |
| C16 | N1 | HN1 | 118.7° | 119.3° |
| N1 | C16 | H16 | 109.5° | 109.6° |
| N1 | C16 | H16A | 109.5° | 109.5° |
| N1 | C17 | N2 | 118.9° | 122.5° |
| N1 | C17 | O3 | 120.4° | 118.7° |
| C17 | N1 | HN1 | 118.7° | 119.3° |
| O1 | C2 | C3 | 118.8° | 120.1° |
| O1 | C2 | C14 | 122.3° | 120.1° |
| C3 | C2 | C14 | 118.9° | 119.8° |
| C2 | C3 | O2 | 117.3° | 120.1° |
| C2 | C3 | C11 | 119.0° | 119.9° |
| C2 | C14 | C13 | 119.7° | 120.0° |
| C2 | C14 | H14 | 120.2° | 120.0° |
| C17 | N2 | C18 | 122.9° | 121.3° |
| N2 | C17 | O3 | 120.8° | 118.7° |
| C17 | N2 | HN2 | 118.6° | 119.3° |
| N2 | C18 | C15 | 110.5° | 109.2° |
| C18 | N2 | HN2 | 118.5° | 119.4° |
| N2 | C18 | H18 | 109.1° | 109.5° |
| N2 | C18 | H18A | 109.1° | 109.6° |
| C3 | O2 | C4 | 123.4° | 117.0° |
| O2 | C3 | C11 | 123.7° | 120.0° |
| O2 | C4 | C5 | 110.3° | 110.4° |
| O2 | C4 | C9 | 111.0° | 110.5° |
| O2 | C4 | H4 | 106.0° | 110.4° |
| C3 | C11 | C12 | 120.4° | 120.0° |
| C3 | C11 | H11 | 119.8° | 120.0° |
| C5 | C4 | C9 | 103.2° | 104.6° |
| C4 | C5 | C6 | 103.4° | 104.7° |
| C5 | C4 | H4 | 113.5° | 110.4° |
| C4 | C5 | H5 | 111.5° | 110.4° |
| C4 | C5 | H5A | 111.6° | 110.4° |
| C4 | C9 | C8 | 106.7° | 104.5° |
| C4 | C9 | C10 | 103.1° | 100.6° |
| C9 | C4 | H4 | 112.9° | 110.5° |
| C4 | C9 | H9 | 112.6° | 115.9° |
| C5 | C6 | C7 | 106.9° | 104.5° |
| C5 | C6 | C10 | 101.6° | 100.6° |
| C6 | C5 | H5 | 111.6° | 110.4° |
| C6 | C5 | H5A | 111.5° | 110.4° |
| C5 | C6 | H6 | 113.5° | 115.9° |
| C7 | C6 | C10 | 101.1° | 100.6° |
| C6 | C7 | C8 | 103.6° | 104.6° |
| C7 | C6 | H6 | 113.8° | 116.0° |
| C6 | C7 | H7 | 111.5° | 110.4° |
| C6 | C7 | H7A | 111.5° | 110.4° |
| C6 | C10 | C9 | 95.0° | 96.1° |
| C10 | C6 | H6 | 118.4° | 116.9° |
| C6 | C10 | H10 | 114.6° | 112.0° |
| C6 | C10 | H10A | 114.6° | 112.0° |
| C7 | C8 | C9 | 103.0° | 104.7° |
| C8 | C7 | H7 | 111.5° | 110.4° |
| C8 | C7 | H7A | 111.5° | 110.4° |
| C7 | C8 | H8 | 111.7° | 110.4° |
| C7 | C8 | H8A | 111.7° | 110.4° |
| C8 | C9 | C10 | 100.8° | 100.7° |
| C9 | C8 | H8 | 111.7° | 110.4° |
| C9 | C8 | H8A | 111.7° | 110.4° |
| C8 | C9 | H9 | 114.6° | 115.9° |
| C10 | C9 | H9 | 117.7° | 116.8° |
| C9 | C10 | H10 | 114.6° | 112.0° |
| C9 | C10 | H10A | 114.6° | 112.0° |
| C11 | C12 | C13 | 119.8° | 120.1° |
| C11 | C12 | C15 | 122.4° | 120.0° |
| C12 | C11 | H11 | 119.8° | 120.0° |
| C13 | C12 | C15 | 117.8° | 119.9° |
| C12 | C13 | C14 | 122.2° | 120.1° |
| C12 | C13 | H13 | 118.9° | 120.0° |
| C12 | C15 | C16 | 112.2° | 109.6° |
| C12 | C15 | C18 | 112.7° | 109.7° |
| C12 | C15 | H15 | 105.1° | 109.6° |
| C14 | C13 | H13 | 118.9° | 119.9° |
| C13 | C14 | H14 | 120.1° | 120.0° |
| C16 | C15 | C18 | 109.0° | 108.5° |
| C16 | C15 | H15 | 109.1° | 109.6° |
| C15 | C16 | H16 | 109.4° | 109.6° |
| C15 | C16 | H16A | 109.4° | 109.5° |
| C18 | C15 | H15 | 108.6° | 109.8° |
| C15 | C18 | H18 | 109.1° | 109.5° |
| C15 | C18 | H18A | 109.1° | 109.6° |
| H1 | C1 | H1A | 109.5° | 109.5° |
| H1 | C1 | H1B | 109.5° | 109.5° |
| H1A | C1 | H1B | 109.5° | 109.5° |
| H5 | C5 | H5A | 107.3° | 110.5° |
| H7 | C7 | H7A | 107.4° | 110.5° |
| H8 | C8 | H8A | 107.2° | 110.5° |
| H10 | C10 | H10A | 103.9° | 111.8° |
| H16 | C16 | H16A | 109.5° | 109.5° |
| H18 | C18 | H18A | 109.8° | 109.6° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C1 | O1 | C2 | C3 | 178.4° | 179.9° |
| C1 | O1 | C2 | C14 | 1.2° | 0.3° |
| O1 | C1 | H1 | H1A | 120.0° | 120.0° |
| O1 | C1 | H1 | H1B | 120.0° | 120.0° |
| O1 | C1 | H1A | H1B | 120.0° | 119.9° |
| C16 | N1 | C17 | HN1 | 180.0° | 179.8° |
| C16 | N1 | C17 | N2 | 17.0° | 0.6° |
| C16 | N1 | C17 | O3 | 162.7° | 179.4° |
| N1 | C16 | C15 | C12 | 178.7° | 175.2° |
| N1 | C16 | C15 | H16 | 120.0° | 120.0° |
| N1 | C16 | C15 | H16A | 120.0° | 119.9° |
| N1 | C16 | C15 | C18 | 53.1° | 55.5° |
| N1 | C16 | C15 | H15 | 65.3° | 64.4° |
| N1 | C16 | H16 | H16A | 120.0° | 120.2° |
| N1 | C17 | N2 | O3 | 179.8° | 180.0° |
| N1 | C17 | N2 | C18 | 22.6° | 0.6° |
| C17 | N1 | C16 | C15 | 21.8° | 29.1° |
| N1 | C17 | N2 | HN2 | 157.4° | 179.4° |
| C17 | N1 | C16 | H16 | 98.2° | 90.9° |
| C17 | N1 | C16 | H16A | 141.8° | 149.0° |
| O1 | C2 | C3 | C14 | 179.7° | 179.8° |
| O1 | C2 | C3 | O2 | 0.0° | 0.1° |
| O1 | C2 | C3 | C11 | 179.9° | 180.0° |
| O1 | C2 | C14 | C13 | 179.8° | 179.7° |
| C2 | O1 | C1 | H1 | 180.0° | 60.0° |
| C2 | O1 | C1 | H1A | 60.0° | 60.0° |
| C2 | O1 | C1 | H1B | 60.0° | 180.0° |
| O1 | C2 | C14 | H14 | 0.2° | 0.1° |
| C2 | C3 | O2 | C11 | 179.9° | 179.9° |
| C2 | C3 | O2 | C4 | 178.7° | 174.7° |
| C2 | C3 | C11 | C12 | 0.1° | 0.0° |
| C3 | C2 | C14 | C13 | 0.2° | 0.5° |
| C2 | C3 | C11 | H11 | 179.9° | 180.0° |
| C3 | C2 | C14 | H14 | 179.8° | 179.7° |
| C14 | C2 | C3 | O2 | 179.7° | 179.7° |
| C14 | C2 | C3 | C11 | 0.2° | 0.2° |
| C2 | C14 | C13 | C12 | 0.0° | 0.6° |
| C2 | C14 | C13 | H14 | 180.0° | 179.8° |
| C2 | C14 | C13 | H13 | 180.0° | 179.7° |
| C17 | N2 | C18 | HN2 | 180.0° | 180.0° |
| C17 | N2 | C18 | C15 | 11.9° | 29.1° |
| N2 | C17 | N1 | HN1 | 163.0° | 179.2° |
| C17 | N2 | C18 | H18 | 131.9° | 148.9° |
| C17 | N2 | C18 | H18A | 108.1° | 90.9° |
| C18 | N2 | C17 | O3 | 157.2° | 179.4° |
| N2 | C18 | C15 | C12 | 173.9° | 175.2° |
| N2 | C18 | C15 | C16 | 48.6° | 55.5° |
| N2 | C18 | C15 | H18 | 120.0° | 119.8° |
| N2 | C18 | C15 | H18A | 120.0° | 120.0° |
| N2 | C18 | C15 | H15 | 70.1° | 64.3° |
| N2 | C18 | H18 | H18A | 119.6° | 120.2° |
| C3 | O2 | C4 | C5 | 160.4° | 84.2° |
| C3 | O2 | C4 | C9 | 85.9° | 160.5° |
| O2 | C3 | C11 | C12 | 179.8° | 179.9° |
| C3 | O2 | C4 | H4 | 37.1° | 38.1° |
| O2 | C3 | C11 | H11 | 0.2° | 0.1° |
| C4 | O2 | C3 | C11 | 1.4° | 5.2° |
| O2 | C4 | C5 | C9 | 118.6° | 118.8° |
| O2 | C4 | C5 | H4 | 118.9° | 122.3° |
| O2 | C4 | C9 | H4 | 118.9° | 122.4° |
| O2 | C4 | C5 | C6 | 122.0° | 118.8° |
| O2 | C4 | C9 | C8 | 167.8° | 170.9° |
| O2 | C4 | C9 | C10 | 86.6° | 85.0° |
| O2 | C4 | C5 | H5 | 118.0° | 122.4° |
| O2 | C4 | C5 | H5A | 2.0° | 0.0° |
| O2 | C4 | C9 | H9 | 41.2° | 42.0° |
| C3 | C11 | C12 | H11 | 180.0° | 180.0° |
| C3 | C11 | C12 | C13 | 0.1° | 0.0° |
| C3 | C11 | C12 | C15 | 179.5° | 180.0° |
| O3 | C17 | N1 | HN1 | 17.3° | 0.8° |
| O3 | C17 | N2 | HN2 | 22.8° | 0.5° |
| C5 | C4 | C9 | H4 | 122.9° | 118.8° |
| C4 | C5 | C6 | H5 | 120.0° | 118.8° |
| C4 | C5 | C6 | H5A | 120.0° | 118.8° |
| C4 | C5 | C6 | C7 | 68.7° | 70.3° |
| C4 | C5 | C6 | C10 | 36.8° | 33.8° |
| C5 | C4 | C9 | C8 | 74.1° | 70.2° |
| C5 | C4 | C9 | C10 | 31.5° | 33.8° |
| C4 | C5 | H5 | H5A | 122.5° | 122.4° |
| C4 | C5 | C6 | H6 | 165.0° | 160.8° |
| C5 | C4 | C9 | H9 | 159.3° | 160.8° |
| C9 | C4 | C5 | C6 | 3.3° | 0.1° |
| C4 | C9 | C10 | C6 | 53.1° | 53.6° |
| C4 | C9 | C8 | C7 | 69.8° | 70.3° |
| C4 | C9 | C8 | C10 | 107.3° | 104.1° |
| C4 | C9 | C8 | H9 | 125.4° | 128.9° |
| C4 | C9 | C10 | H9 | 124.6° | 126.4° |
| C9 | C4 | C5 | H5 | 123.3° | 118.8° |
| C9 | C4 | C5 | H5A | 116.7° | 118.8° |
| C4 | C9 | C8 | H8 | 50.2° | 48.5° |
| C4 | C9 | C8 | H8A | 170.2° | 170.9° |
| C4 | C9 | C10 | H10 | 173.1° | 170.3° |
| C4 | C9 | C10 | H10A | 66.9° | 63.1° |
| C5 | C6 | C7 | C10 | 105.8° | 104.0° |
| C5 | C6 | C7 | H6 | 126.1° | 128.9° |
| C5 | C6 | C10 | H6 | 125.0° | 126.4° |
| C5 | C6 | C7 | C8 | 73.0° | 70.3° |
| C5 | C6 | C10 | C9 | 54.9° | 53.6° |
| C6 | C5 | C4 | H4 | 119.2° | 118.9° |
| C6 | C5 | H5 | H5A | 122.5° | 122.4° |
| C5 | C6 | C7 | H7 | 47.0° | 48.5° |
| C5 | C6 | C7 | H7A | 167.0° | 170.9° |
| C5 | C6 | C10 | H10 | 174.9° | 170.3° |
| C5 | C6 | C10 | H10A | 65.2° | 63.2° |
| C7 | C6 | C10 | H6 | 125.0° | 126.5° |
| C6 | C7 | C8 | H7 | 120.0° | 118.8° |
| C6 | C7 | C8 | H7A | 120.0° | 118.8° |
| C6 | C7 | C8 | C9 | 2.6° | 0.0° |
| C7 | C6 | C10 | C9 | 55.1° | 53.5° |
| C7 | C6 | C5 | H5 | 51.3° | 48.5° |
| C7 | C6 | C5 | H5A | 171.3° | 171.0° |
| C6 | C7 | H7 | H7A | 122.4° | 122.4° |
| C6 | C7 | C8 | H8 | 122.6° | 118.8° |
| C6 | C7 | C8 | H8A | 117.4° | 118.8° |
| C7 | C6 | C10 | H10 | 64.9° | 63.2° |
| C7 | C6 | C10 | H10A | 175.2° | 170.2° |
| C10 | C6 | C7 | C8 | 32.9° | 33.8° |
| C6 | C10 | C9 | C8 | 57.0° | 53.6° |
| C6 | C10 | C9 | H10 | 120.0° | 116.7° |
| C6 | C10 | C9 | H10A | 120.0° | 116.7° |
| C10 | C6 | C5 | H5 | 156.8° | 152.6° |
| C10 | C6 | C5 | H5A | 83.2° | 85.0° |
| C10 | C6 | C7 | H7 | 152.9° | 152.5° |
| C10 | C6 | C7 | H7A | 87.1° | 85.0° |
| C6 | C10 | C9 | H9 | 177.7° | 180.0° |
| C6 | C10 | H10 | H10A | 125.8° | 126.7° |
| C7 | C8 | C9 | H8 | 120.0° | 118.8° |
| C7 | C8 | C9 | H8A | 120.0° | 118.8° |
| C7 | C8 | C9 | C10 | 37.4° | 33.8° |
| C8 | C7 | C6 | H6 | 160.9° | 160.9° |
| C8 | C7 | H7 | H7A | 122.4° | 122.4° |
| C7 | C8 | H8 | H8A | 122.6° | 122.4° |
| C7 | C8 | C9 | H9 | 164.8° | 160.8° |
| C8 | C9 | C10 | H9 | 125.3° | 126.4° |
| C8 | C9 | C4 | H4 | 48.8° | 48.5° |
| C9 | C8 | C7 | H7 | 117.3° | 118.7° |
| C9 | C8 | C7 | H7A | 122.6° | 118.8° |
| C9 | C8 | H8 | H8A | 122.6° | 122.4° |
| C8 | C9 | C10 | H10 | 63.0° | 63.2° |
| C8 | C9 | C10 | H10A | 177.0° | 170.3° |
| C10 | C9 | C4 | H4 | 154.5° | 152.6° |
| C9 | C10 | C6 | H6 | 179.8° | 180.0° |
| C10 | C9 | C8 | H8 | 157.4° | 152.6° |
| C10 | C9 | C8 | H8A | 82.5° | 85.0° |
| C9 | C10 | H10 | H10A | 125.8° | 126.7° |
| C11 | C12 | C13 | C15 | 179.4° | 179.9° |
| C11 | C12 | C13 | C14 | 0.1° | 0.4° |
| C11 | C12 | C15 | C16 | 84.1° | 120.0° |
| C11 | C12 | C15 | C18 | 39.5° | 120.9° |
| C11 | C12 | C13 | H13 | 179.9° | 179.9° |
| C11 | C12 | C15 | H15 | 157.5° | 0.3° |
| C12 | C13 | C14 | H13 | 180.0° | 179.7° |
| C13 | C12 | C15 | C16 | 96.5° | 60.0° |
| C13 | C12 | C15 | C18 | 140.0° | 59.0° |
| C13 | C12 | C11 | H11 | 179.9° | 179.9° |
| C12 | C13 | C14 | H14 | 180.0° | 179.6° |
| C13 | C12 | C15 | H15 | 21.9° | 179.6° |
| C15 | C12 | C13 | C14 | 179.6° | 179.7° |
| C12 | C15 | C16 | C18 | 125.6° | 119.7° |
| C12 | C15 | C16 | H15 | 116.0° | 120.3° |
| C12 | C15 | C18 | H15 | 116.0° | 120.5° |
| C15 | C12 | C11 | H11 | 0.5° | 0.0° |
| C15 | C12 | C13 | H13 | 0.5° | 0.0° |
| C12 | C15 | C16 | H16 | 58.7° | 55.3° |
| C12 | C15 | C16 | H16A | 61.3° | 64.9° |
| C12 | C15 | C18 | H18 | 66.1° | 64.9° |
| C12 | C15 | C18 | H18A | 53.9° | 55.2° |
| C16 | C15 | C18 | H15 | 118.7° | 119.8° |
| C15 | C16 | N1 | HN1 | 158.2° | 150.7° |
| C15 | C16 | H16 | H16A | 120.0° | 120.1° |
| C16 | C15 | C18 | H18 | 168.6° | 175.4° |
| C16 | C15 | C18 | H18A | 71.4° | 64.5° |
| C15 | C18 | N2 | HN2 | 168.1° | 150.9° |
| C18 | C15 | C16 | H16 | 66.9° | 64.5° |
| C18 | C15 | C16 | H16A | 173.1° | 175.4° |
| C15 | C18 | H18 | H18A | 119.6° | 120.2° |
| H1 | C1 | H1A | H1B | 120.0° | 120.0° |
| HN1 | N1 | C16 | H16 | 81.8° | 89.4° |
| HN1 | N1 | C16 | H16A | 38.2° | 30.8° |
| HN2 | N2 | C18 | H18 | 48.1° | 31.1° |
| HN2 | N2 | C18 | H18A | 71.9° | 89.1° |
| H4 | C4 | C5 | H5 | 0.8° | 0.1° |
| H4 | C4 | C5 | H5A | 120.8° | 122.3° |
| H4 | C4 | C9 | H9 | 77.7° | 80.4° |
| H5 | C5 | C6 | H6 | 75.0° | 80.4° |
| H5A | C5 | C6 | H6 | 44.9° | 42.1° |
| H6 | C6 | C7 | H7 | 79.1° | 80.4° |
| H6 | C6 | C7 | H7A | 40.9° | 42.1° |
| H6 | C6 | C10 | H10 | 60.2° | 63.3° |
| H6 | C6 | C10 | H10A | 59.8° | 63.3° |
| H7 | C7 | C8 | H8 | 2.6° | 0.0° |
| H7 | C7 | C8 | H8A | 122.6° | 122.4° |
| H7A | C7 | C8 | H8 | 117.4° | 122.4° |
| H7A | C7 | C8 | H8A | 2.6° | 0.0° |
| H8 | C8 | C9 | H9 | 75.2° | 80.4° |
| H8A | C8 | C9 | H9 | 44.8° | 42.0° |
| H9 | C9 | C10 | H10 | 62.3° | 63.3° |
| H9 | C9 | C10 | H10A | 57.7° | 63.3° |
| H13 | C13 | C14 | H14 | 0.0° | 0.1° |
| H15 | C15 | C16 | H16 | 174.7° | 175.6° |
| H15 | C15 | C16 | H16A | 54.7° | 55.5° |
| H15 | C15 | C18 | H18 | 49.9° | 55.6° |
| H15 | C15 | C18 | H18A | 169.9° | 175.7° |
