BO5
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| O3 | C18 | doub | 1.21Å | 1.21Å | |
| C18 | N | sing | 1.37Å | 1.35Å | |
| C18 | C17 | sing | 1.47Å | 1.51Å | |
| N | C | sing | 1.46Å | 1.47Å | |
| N | C1 | sing | 1.48Å | 1.46Å | |
| C17 | C16 | sing | 1.40Å | 1.43Å | Aromatic |
| C17 | C12 | doub | 1.40Å | 1.42Å | Aromatic |
| C16 | O2 | sing | 1.36Å | 1.37Å | |
| C16 | C15 | doub | 1.38Å | 1.39Å | Aromatic |
| C15 | C14 | sing | 1.39Å | 1.38Å | Aromatic |
| C14 | O1 | sing | 1.36Å | 1.37Å | |
| C14 | C13 | doub | 1.39Å | 1.37Å | Aromatic |
| C13 | CL | sing | 1.74Å | 1.72Å | |
| C13 | C12 | sing | 1.38Å | 1.39Å | Aromatic |
| C12 | C11 | sing | 1.51Å | 1.51Å | |
| C11 | C10 | sing | 1.51Å | 1.51Å | |
| C10 | O | doub | 1.21Å | 1.21Å | |
| C10 | C9 | sing | 1.51Å | 1.51Å | |
| C9 | C8 | sing | 1.53Å | 1.51Å | |
| C8 | C7 | sing | 1.53Å | 1.51Å | |
| C7 | C6 | sing | 1.53Å | 1.53Å | |
| C6 | C5 | sing | 1.53Å | 1.53Å | |
| C5 | C4 | sing | 1.51Å | 1.49Å | |
| C4 | C3 | doub | 1.31Å | 1.29Å | |
| C3 | C2 | sing | 1.51Å | 1.48Å | |
| C2 | C1 | sing | 1.53Å | 1.53Å | |
| C | HC1 | sing | 1.09Å | 1.10Å | |
| C | HC2 | sing | 1.09Å | 1.10Å | |
| C | HC3 | sing | 1.09Å | 1.10Å | |
| C1 | H11C | sing | 1.09Å | 1.10Å | |
| C1 | H12C | sing | 1.09Å | 1.10Å | |
| O2 | H2 | sing | 0.97Å | 0.95Å | |
| C15 | H15 | sing | 1.08Å | 1.08Å | |
| O1 | H1 | sing | 0.97Å | 0.95Å | |
| C11 | H111 | sing | 1.09Å | 1.10Å | |
| C11 | H112 | 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 | |
| C6 | H61C | sing | 1.09Å | 1.10Å | |
| C6 | H62C | sing | 1.09Å | 1.10Å | |
| C5 | H51C | sing | 1.09Å | 1.10Å | |
| C5 | H52C | sing | 1.09Å | 1.10Å | |
| C4 | H4 | sing | 1.08Å | 1.08Å | |
| C3 | H3 | sing | 1.08Å | 1.08Å | |
| C2 | H21C | sing | 1.10Å | 1.10Å | |
| C2 | H22C | sing | 1.09Å | 1.10Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| O3 | C18 | N | 122.7° | 119.1° |
| O3 | C18 | C17 | 117.1° | 122.0° |
| N | C18 | C17 | 120.1° | 118.9° |
| C18 | N | C | 122.6° | 122.0° |
| C18 | N | C1 | 120.8° | 115.7° |
| C18 | C17 | C16 | 116.8° | 121.7° |
| C18 | C17 | C12 | 124.8° | 119.3° |
| C | N | C1 | 116.4° | 122.3° |
| N | C | HC1 | 109.5° | 109.5° |
| N | C | HC2 | 109.5° | 109.4° |
| N | C | HC3 | 109.5° | 109.5° |
| N | C1 | C2 | 110.4° | 110.6° |
| N | C1 | H11C | 109.2° | 109.2° |
| N | C1 | H12C | 109.2° | 109.8° |
| C16 | C17 | C12 | 118.3° | 118.9° |
| C17 | C16 | O2 | 121.0° | 120.3° |
| C17 | C16 | C15 | 120.7° | 120.5° |
| C17 | C12 | C13 | 118.1° | 120.2° |
| C17 | C12 | C11 | 125.2° | 120.2° |
| O2 | C16 | C15 | 118.3° | 119.2° |
| C16 | O2 | H2 | 109.5° | 114.0° |
| C16 | C15 | C14 | 120.3° | 120.0° |
| C16 | C15 | H15 | 119.8° | 119.9° |
| C15 | C14 | O1 | 122.2° | 120.1° |
| C15 | C14 | C13 | 119.3° | 119.9° |
| C14 | C15 | H15 | 119.9° | 120.0° |
| O1 | C14 | C13 | 118.5° | 120.0° |
| C14 | O1 | H1 | 109.5° | 114.0° |
| C14 | C13 | CL | 116.5° | 119.7° |
| C14 | C13 | C12 | 123.2° | 120.4° |
| CL | C13 | C12 | 120.3° | 119.8° |
| C13 | C12 | C11 | 116.7° | 119.6° |
| C12 | C11 | C10 | 113.5° | 109.9° |
| C12 | C11 | H111 | 108.4° | 110.2° |
| C12 | C11 | H112 | 108.5° | 109.1° |
| C11 | C10 | O | 120.5° | 120.2° |
| C11 | C10 | C9 | 117.9° | 119.8° |
| C10 | C11 | H111 | 108.5° | 109.5° |
| C10 | C11 | H112 | 108.5° | 109.1° |
| O | C10 | C9 | 121.6° | 120.0° |
| C10 | C9 | C8 | 115.6° | 109.6° |
| C10 | C9 | H91C | 107.9° | 109.3° |
| C10 | C9 | H92C | 107.9° | 109.5° |
| C9 | C8 | C7 | 112.6° | 109.4° |
| C8 | C9 | H91C | 107.9° | 109.5° |
| C8 | C9 | H92C | 107.9° | 109.6° |
| C9 | C8 | H81C | 108.7° | 109.5° |
| C9 | C8 | H82C | 108.7° | 109.5° |
| C8 | C7 | C6 | 114.4° | 109.4° |
| C7 | C8 | H81C | 108.7° | 109.5° |
| C7 | C8 | H82C | 108.7° | 109.5° |
| C8 | C7 | H71C | 108.2° | 109.4° |
| C8 | C7 | H72C | 108.2° | 109.4° |
| C7 | C6 | C5 | 113.9° | 109.8° |
| C6 | C7 | H71C | 108.2° | 109.8° |
| C6 | C7 | H72C | 108.2° | 109.4° |
| C7 | C6 | H61C | 108.3° | 109.5° |
| C7 | C6 | H62C | 108.3° | 109.5° |
| C6 | C5 | C4 | 108.6° | 109.6° |
| C5 | C6 | H61C | 108.4° | 109.3° |
| C5 | C6 | H62C | 108.4° | 109.5° |
| C6 | C5 | H51C | 109.7° | 109.5° |
| C6 | C5 | H52C | 109.7° | 109.3° |
| C5 | C4 | C3 | 126.6° | 120.2° |
| C4 | C5 | H51C | 109.7° | 109.7° |
| C4 | C5 | H52C | 109.7° | 109.4° |
| C5 | C4 | H4 | 116.7° | 120.0° |
| C4 | C3 | C2 | 124.7° | 119.6° |
| C3 | C4 | H4 | 116.7° | 119.8° |
| C4 | C3 | H3 | 117.6° | 120.1° |
| C3 | C2 | C1 | 116.6° | 109.8° |
| C2 | C3 | H3 | 117.6° | 120.3° |
| C3 | C2 | H21C | 107.7° | 108.7° |
| C3 | C2 | H22C | 107.7° | 109.3° |
| C2 | C1 | H11C | 109.3° | 109.3° |
| C2 | C1 | H12C | 109.2° | 109.3° |
| C1 | C2 | H21C | 107.7° | 109.0° |
| C1 | C2 | H22C | 107.7° | 111.4° |
| HC1 | C | HC2 | 109.5° | 109.5° |
| HC1 | C | HC3 | 109.5° | 109.4° |
| HC2 | C | HC3 | 109.5° | 109.5° |
| H11C | C1 | H12C | 109.5° | 108.5° |
| H111 | C11 | H112 | 109.5° | 109.0° |
| H91C | C9 | H92C | 109.4° | 109.4° |
| H81C | C8 | H82C | 109.5° | 109.4° |
| H71C | C7 | H72C | 109.5° | 109.4° |
| H61C | C6 | H62C | 109.5° | 109.3° |
| H51C | C5 | H52C | 109.4° | 109.4° |
| H21C | C2 | H22C | 109.5° | 108.7° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| O3 | C18 | N | C17 | 177.4° | 178.9° |
| O3 | C18 | N | C | 173.2° | 170.3° |
| O3 | C18 | N | C1 | 2.4° | 10.4° |
| O3 | C18 | C17 | C16 | 66.3° | 119.9° |
| O3 | C18 | C17 | C12 | 116.4° | 59.8° |
| C18 | N | C | C1 | 175.8° | 179.3° |
| N | C18 | C17 | C16 | 111.3° | 61.2° |
| N | C18 | C17 | C12 | 66.1° | 119.1° |
| C18 | N | C1 | C2 | 97.8° | 126.1° |
| C18 | N | C | HC1 | 180.0° | 0.0° |
| C18 | N | C | HC2 | 60.0° | 120.0° |
| C18 | N | C | HC3 | 60.0° | 120.0° |
| C18 | N | C1 | H11C | 22.3° | 113.5° |
| C18 | N | C1 | H12C | 142.0° | 5.4° |
| C17 | C18 | N | C | 4.2° | 8.6° |
| C17 | C18 | N | C1 | 179.8° | 170.7° |
| C18 | C17 | C16 | C12 | 177.6° | 179.7° |
| C18 | C17 | C16 | O2 | 3.0° | 2.0° |
| C18 | C17 | C16 | C15 | 176.2° | 178.2° |
| C18 | C17 | C12 | C13 | 175.8° | 177.9° |
| C18 | C17 | C12 | C11 | 5.0° | 3.0° |
| C | N | C1 | C2 | 86.3° | 54.6° |
| N | C | HC1 | HC2 | 120.0° | 120.0° |
| N | C | HC1 | HC3 | 120.0° | 120.0° |
| N | C | HC2 | HC3 | 120.0° | 120.0° |
| C | N | C1 | H11C | 153.6° | 65.8° |
| C | N | C1 | H12C | 33.8° | 175.3° |
| N | C1 | C2 | C3 | 76.3° | 98.3° |
| N | C1 | C2 | H11C | 120.1° | 120.3° |
| N | C1 | C2 | H12C | 120.1° | 121.0° |
| C1 | N | C | HC1 | 4.2° | 179.3° |
| C1 | N | C | HC2 | 115.8° | 59.3° |
| C1 | N | C | HC3 | 124.2° | 60.8° |
| N | C1 | H11C | H12C | 119.6° | 119.7° |
| N | C1 | C2 | H21C | 162.6° | 142.7° |
| N | C1 | C2 | H22C | 44.7° | 22.9° |
| C17 | C16 | O2 | C15 | 179.2° | 179.9° |
| C17 | C16 | C15 | C14 | 0.1° | 0.6° |
| C16 | C17 | C12 | C13 | 1.6° | 2.3° |
| C16 | C17 | C12 | C11 | 177.6° | 176.8° |
| C17 | C16 | O2 | H2 | 17.7° | 90.0° |
| C17 | C16 | C15 | H15 | 179.9° | 179.5° |
| C12 | C17 | C16 | O2 | 179.5° | 177.7° |
| C12 | C17 | C16 | C15 | 1.4° | 2.1° |
| C17 | C12 | C13 | C14 | 0.3° | 1.0° |
| C17 | C12 | C13 | CL | 177.8° | 178.7° |
| C17 | C12 | C13 | C11 | 179.3° | 179.1° |
| C17 | C12 | C11 | C10 | 119.7° | 107.9° |
| C17 | C12 | C11 | H111 | 119.7° | 12.9° |
| C17 | C12 | C11 | H112 | 0.8° | 132.5° |
| O2 | C16 | C15 | C14 | 179.1° | 179.3° |
| O2 | C16 | C15 | H15 | 0.9° | 0.6° |
| C16 | C15 | C14 | H15 | 180.0° | 179.9° |
| C16 | C15 | C14 | O1 | 176.9° | 179.5° |
| C16 | C15 | C14 | C13 | 1.4° | 0.8° |
| C15 | C16 | O2 | H2 | 163.1° | 90.1° |
| C15 | C14 | O1 | C13 | 178.3° | 179.7° |
| C15 | C14 | C13 | CL | 179.4° | 179.7° |
| C15 | C14 | C13 | C12 | 1.2° | 0.6° |
| C15 | C14 | O1 | H1 | 180.0° | 90.0° |
| O1 | C14 | C13 | CL | 1.1° | 0.0° |
| O1 | C14 | C13 | C12 | 177.2° | 179.7° |
| O1 | C14 | C15 | H15 | 3.1° | 0.6° |
| C14 | C13 | CL | C12 | 178.3° | 179.7° |
| C14 | C13 | C12 | C11 | 179.0° | 178.1° |
| C13 | C14 | C15 | H15 | 178.7° | 179.1° |
| C13 | C14 | O1 | H1 | 1.7° | 90.3° |
| CL | C13 | C12 | C11 | 2.9° | 2.2° |
| C13 | C12 | C11 | C10 | 61.0° | 73.1° |
| C13 | C12 | C11 | H111 | 59.6° | 166.2° |
| C13 | C12 | C11 | H112 | 178.4° | 46.6° |
| C12 | C11 | C10 | H111 | 120.6° | 121.2° |
| C12 | C11 | C10 | H112 | 120.6° | 119.6° |
| C12 | C11 | C10 | O | 24.4° | 12.3° |
| C12 | C11 | C10 | C9 | 153.9° | 167.7° |
| C12 | C11 | H111 | H112 | 118.2° | 119.7° |
| C11 | C10 | O | C9 | 178.2° | 180.0° |
| C11 | C10 | C9 | C8 | 127.2° | 118.4° |
| C10 | C11 | H111 | H112 | 118.2° | 119.3° |
| C11 | C10 | C9 | H91C | 111.9° | 1.6° |
| C11 | C10 | C9 | H92C | 6.3° | 121.4° |
| O | C10 | C9 | C8 | 54.5° | 61.6° |
| O | C10 | C11 | H111 | 144.9° | 108.8° |
| O | C10 | C11 | H112 | 96.2° | 132.0° |
| O | C10 | C9 | H91C | 66.4° | 178.4° |
| O | C10 | C9 | H92C | 175.4° | 58.6° |
| C10 | C9 | C8 | H91C | 120.9° | 119.9° |
| C10 | C9 | C8 | H92C | 120.9° | 120.1° |
| C10 | C9 | C8 | C7 | 71.6° | 75.5° |
| C9 | C10 | C11 | H111 | 33.4° | 71.1° |
| C9 | C10 | C11 | H112 | 85.5° | 48.0° |
| C10 | C9 | H91C | H92C | 117.2° | 119.9° |
| C10 | C9 | C8 | H81C | 48.8° | 164.5° |
| C10 | C9 | C8 | H82C | 167.9° | 44.5° |
| C9 | C8 | C7 | H81C | 120.5° | 120.0° |
| C9 | C8 | C7 | H82C | 120.5° | 120.0° |
| C9 | C8 | C7 | C6 | 133.4° | 167.1° |
| C8 | C9 | H91C | H92C | 117.2° | 120.0° |
| C9 | C8 | H81C | H82C | 118.6° | 120.1° |
| C9 | C8 | C7 | H71C | 105.8° | 72.6° |
| C9 | C8 | C7 | H72C | 12.7° | 47.2° |
| C8 | C7 | C6 | H71C | 120.7° | 120.1° |
| C8 | C7 | C6 | H72C | 120.7° | 119.8° |
| C8 | C7 | C6 | C5 | 174.9° | 152.3° |
| C7 | C8 | C9 | H91C | 167.5° | 44.4° |
| C7 | C8 | C9 | H92C | 49.3° | 164.4° |
| C7 | C8 | H81C | H82C | 118.6° | 120.0° |
| C8 | C7 | H71C | H72C | 117.7° | 119.9° |
| C8 | C7 | C6 | H61C | 54.2° | 87.7° |
| C8 | C7 | C6 | H62C | 64.4° | 32.1° |
| C7 | C6 | C5 | H61C | 120.6° | 120.1° |
| C7 | C6 | C5 | H62C | 120.6° | 120.2° |
| C7 | C6 | C5 | C4 | 52.6° | 57.7° |
| C6 | C7 | C8 | H81C | 13.0° | 47.1° |
| C6 | C7 | C8 | H82C | 106.1° | 72.9° |
| C6 | C7 | H71C | H72C | 117.8° | 120.1° |
| C7 | C6 | H61C | H62C | 118.0° | 119.9° |
| C7 | C6 | C5 | H51C | 172.5° | 62.6° |
| C7 | C6 | C5 | H52C | 67.2° | 177.6° |
| C6 | C5 | C4 | H51C | 119.9° | 120.2° |
| C6 | C5 | C4 | H52C | 119.9° | 119.8° |
| C6 | C5 | C4 | C3 | 87.6° | 122.3° |
| C5 | C6 | C7 | H71C | 64.4° | 32.2° |
| C5 | C6 | C7 | H72C | 54.1° | 87.9° |
| C5 | C6 | H61C | H62C | 118.0° | 119.8° |
| C6 | C5 | H51C | H52C | 120.4° | 119.8° |
| C6 | C5 | C4 | H4 | 92.4° | 57.5° |
| C5 | C4 | C3 | H4 | 180.0° | 179.8° |
| C5 | C4 | C3 | C2 | 177.8° | 179.8° |
| C4 | C5 | C6 | H61C | 68.0° | 177.9° |
| C4 | C5 | C6 | H62C | 173.3° | 62.5° |
| C4 | C5 | H51C | H52C | 120.4° | 119.9° |
| C5 | C4 | C3 | H3 | 2.2° | 0.1° |
| C4 | C3 | C2 | H3 | 180.0° | 179.8° |
| C4 | C3 | C2 | C1 | 153.0° | 142.6° |
| C3 | C4 | C5 | H51C | 32.3° | 2.1° |
| C3 | C4 | C5 | H52C | 152.5° | 117.9° |
| C4 | C3 | C2 | H21C | 85.9° | 98.3° |
| C4 | C3 | C2 | H22C | 32.0° | 20.1° |
| C3 | C2 | C1 | H21C | 121.0° | 118.9° |
| C3 | C2 | C1 | H22C | 121.0° | 121.2° |
| C3 | C2 | C1 | H11C | 163.5° | 141.4° |
| C3 | C2 | C1 | H12C | 43.8° | 22.7° |
| C2 | C3 | C4 | H4 | 2.2° | 0.4° |
| C3 | C2 | H21C | H22C | 116.8° | 118.8° |
| C2 | C1 | H11C | H12C | 119.6° | 119.2° |
| C1 | C2 | C3 | H3 | 26.9° | 37.6° |
| C1 | C2 | H21C | H22C | 116.8° | 121.5° |
| HC1 | C | HC2 | HC3 | 120.0° | 120.0° |
| H11C | C1 | C2 | H21C | 42.5° | 22.4° |
| H11C | C1 | C2 | H22C | 75.5° | 97.4° |
| H12C | C1 | C2 | H21C | 77.3° | 96.3° |
| H12C | C1 | C2 | H22C | 164.8° | 143.9° |
| H91C | C9 | C8 | H81C | 72.1° | 75.6° |
| H91C | C9 | C8 | H82C | 47.0° | 164.4° |
| H92C | C9 | C8 | H81C | 169.7° | 44.4° |
| H92C | C9 | C8 | H82C | 71.2° | 75.6° |
| H81C | C8 | C7 | H71C | 133.7° | 167.4° |
| H81C | C8 | C7 | H72C | 107.8° | 72.8° |
| H82C | C8 | C7 | H71C | 14.6° | 47.4° |
| H82C | C8 | C7 | H72C | 133.2° | 167.2° |
| H71C | C7 | C6 | H61C | 175.0° | 152.2° |
| H71C | C7 | C6 | H62C | 56.3° | 88.0° |
| H72C | C7 | C6 | H61C | 66.5° | 32.2° |
| H72C | C7 | C6 | H62C | 174.8° | 151.9° |
| H61C | C6 | C5 | H51C | 51.9° | 57.5° |
| H61C | C6 | C5 | H52C | 172.1° | 62.3° |
| H62C | C6 | C5 | H51C | 66.8° | 177.2° |
| H62C | C6 | C5 | H52C | 53.4° | 57.4° |
| H51C | C5 | C4 | H4 | 147.7° | 177.7° |
| H52C | C5 | C4 | H4 | 27.5° | 62.3° |
| H4 | C4 | C3 | H3 | 177.8° | 179.8° |
| H3 | C3 | C2 | H21C | 94.1° | 81.5° |
| H3 | C3 | C2 | H22C | 148.0° | 160.1° |
