5IB
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C15 | C16 | doub | 1.38Å | 1.39Å | Aromatic |
| C15 | C14 | sing | 1.39Å | 1.39Å | Aromatic |
| C16 | C17 | sing | 1.39Å | 1.39Å | Aromatic |
| C12 | C11 | doub | 1.38Å | 1.38Å | Aromatic |
| C12 | C13 | sing | 1.39Å | 1.39Å | Aromatic |
| C14 | C13 | sing | 1.48Å | 1.45Å | Aromatic |
| C14 | C19 | doub | 1.40Å | 1.39Å | Aromatic |
| C17 | C18 | doub | 1.38Å | 1.39Å | Aromatic |
| C11 | C10 | sing | 1.38Å | 1.38Å | Aromatic |
| C13 | C20 | doub | 1.40Å | 1.40Å | Aromatic |
| C19 | C18 | sing | 1.39Å | 1.38Å | Aromatic |
| C19 | O4 | sing | 1.35Å | 1.39Å | Aromatic |
| C10 | C9 | doub | 1.40Å | 1.39Å | Aromatic |
| C20 | O4 | sing | 1.35Å | 1.39Å | Aromatic |
| C20 | C9 | sing | 1.40Å | 1.40Å | Aromatic |
| C9 | C8 | sing | 1.47Å | 1.50Å | |
| C8 | N1 | sing | 1.35Å | 1.36Å | |
| C8 | O3 | doub | 1.22Å | 1.23Å | |
| N1 | C7 | sing | 1.40Å | 1.43Å | |
| O1 | C5 | doub | 1.22Å | 1.23Å | |
| C6 | C7 | doub | 1.38Å | 1.39Å | Aromatic |
| C6 | C4 | sing | 1.40Å | 1.39Å | Aromatic |
| C7 | C1 | sing | 1.40Å | 1.43Å | Aromatic |
| C5 | C4 | sing | 1.48Å | 1.50Å | |
| C5 | N | sing | 1.35Å | 1.32Å | |
| C4 | C3 | doub | 1.40Å | 1.39Å | Aromatic |
| O2 | N | sing | 1.42Å | 1.39Å | |
| C1 | O | sing | 1.36Å | 1.37Å | |
| C1 | C2 | doub | 1.39Å | 1.39Å | Aromatic |
| O | C | sing | 1.43Å | 1.43Å | |
| C3 | C2 | sing | 1.38Å | 1.39Å | Aromatic |
| N | H1 | sing | 0.97Å | 1.00Å | |
| C | H2 | sing | 1.09Å | 1.10Å | |
| C | H3 | sing | 1.09Å | 1.10Å | |
| C | H4 | sing | 1.09Å | 1.10Å | |
| C10 | H5 | sing | 1.08Å | 1.08Å | |
| C11 | H6 | sing | 1.08Å | 1.08Å | |
| C12 | H7 | sing | 1.08Å | 1.08Å | |
| C15 | H8 | sing | 1.08Å | 1.08Å | |
| C16 | H9 | sing | 1.08Å | 1.08Å | |
| C17 | H10 | sing | 1.08Å | 1.08Å | |
| C18 | H11 | sing | 1.08Å | 1.08Å | |
| C2 | H12 | sing | 1.08Å | 1.08Å | |
| C3 | H13 | sing | 1.08Å | 1.08Å | |
| C6 | H14 | sing | 1.08Å | 1.08Å | |
| N1 | H15 | sing | 0.97Å | 1.00Å | |
| O2 | H16 | sing | 0.97Å | 0.95Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C16 | C15 | C14 | 119.5° | 119.7° |
| C15 | C16 | C17 | 120.7° | 120.1° |
| C16 | C15 | H8 | 120.2° | 120.2° |
| C15 | C16 | H9 | 119.7° | 119.9° |
| C15 | C14 | C13 | 135.5° | 134.0° |
| C15 | C14 | C19 | 118.1° | 120.3° |
| C14 | C15 | H8 | 120.2° | 120.1° |
| C16 | C17 | C18 | 120.6° | 120.6° |
| C17 | C16 | H9 | 119.6° | 120.0° |
| C16 | C17 | H10 | 119.7° | 119.7° |
| C11 | C12 | C13 | 120.0° | 120.0° |
| C12 | C11 | C10 | 120.4° | 120.4° |
| C12 | C11 | H6 | 119.8° | 119.8° |
| C11 | C12 | H7 | 120.0° | 120.0° |
| C12 | C13 | C14 | 134.8° | 133.9° |
| C12 | C13 | C20 | 119.4° | 120.4° |
| C13 | C12 | H7 | 120.0° | 120.0° |
| C13 | C14 | C19 | 106.0° | 105.7° |
| C14 | C13 | C20 | 105.7° | 105.7° |
| C14 | C19 | C18 | 123.5° | 119.2° |
| C14 | C19 | O4 | 111.4° | 108.5° |
| C17 | C18 | C19 | 117.5° | 120.1° |
| C18 | C17 | H10 | 119.7° | 119.7° |
| C17 | C18 | H11 | 121.2° | 120.0° |
| C11 | C10 | C9 | 120.9° | 120.4° |
| C11 | C10 | H5 | 119.6° | 119.9° |
| C10 | C11 | H6 | 119.8° | 119.8° |
| C13 | C20 | O4 | 111.3° | 108.6° |
| C13 | C20 | C9 | 121.0° | 119.0° |
| C18 | C19 | O4 | 124.9° | 132.4° |
| C19 | C18 | H11 | 121.2° | 119.9° |
| C19 | O4 | C20 | 105.6° | 111.6° |
| C10 | C9 | C20 | 118.3° | 119.8° |
| C10 | C9 | C8 | 116.4° | 120.1° |
| C9 | C10 | H5 | 119.5° | 119.7° |
| O4 | C20 | C9 | 127.6° | 132.4° |
| C20 | C9 | C8 | 125.4° | 120.1° |
| C9 | C8 | N1 | 115.1° | 120.0° |
| C9 | C8 | O3 | 120.6° | 120.0° |
| N1 | C8 | O3 | 124.3° | 120.0° |
| C8 | N1 | C7 | 139.2° | 120.0° |
| C8 | N1 | H15 | 110.4° | 120.0° |
| N1 | C7 | C6 | 117.8° | 120.0° |
| N1 | C7 | C1 | 123.4° | 120.0° |
| C7 | N1 | H15 | 110.4° | 120.0° |
| O1 | C5 | C4 | 122.4° | 120.0° |
| O1 | C5 | N | 122.2° | 120.0° |
| C7 | C6 | C4 | 120.8° | 119.8° |
| C6 | C7 | C1 | 118.7° | 120.0° |
| C7 | C6 | H14 | 119.6° | 120.1° |
| C6 | C4 | C5 | 119.5° | 120.0° |
| C6 | C4 | C3 | 119.5° | 119.9° |
| C4 | C6 | H14 | 119.6° | 120.1° |
| C7 | C1 | O | 115.6° | 119.9° |
| C7 | C1 | C2 | 120.3° | 120.1° |
| C4 | C5 | N | 115.4° | 120.0° |
| C5 | C4 | C3 | 121.0° | 120.1° |
| C5 | N | O2 | 118.3° | 120.0° |
| C5 | N | H1 | 120.9° | 120.0° |
| C4 | C3 | C2 | 121.0° | 120.0° |
| C4 | C3 | H13 | 119.5° | 120.0° |
| O2 | N | H1 | 120.8° | 120.0° |
| N | O2 | H16 | 109.5° | 114.0° |
| O | C1 | C2 | 124.1° | 119.9° |
| C1 | O | C | 117.4° | 117.0° |
| C1 | C2 | C3 | 119.6° | 120.1° |
| C1 | C2 | H12 | 120.2° | 120.0° |
| O | C | H2 | 109.5° | 109.4° |
| O | C | H3 | 109.5° | 109.4° |
| O | C | H4 | 109.5° | 109.5° |
| C3 | C2 | H12 | 120.2° | 119.9° |
| C2 | C3 | H13 | 119.5° | 120.0° |
| H2 | C | H3 | 109.5° | 109.5° |
| H2 | C | H4 | 109.4° | 109.5° |
| H3 | C | H4 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C16 | C15 | C14 | H8 | 180.0° | 180.0° |
| C15 | C16 | C17 | H9 | 180.0° | 180.0° |
| C16 | C15 | C14 | C13 | 171.6° | 180.0° |
| C16 | C15 | C14 | C19 | 0.1° | 0.0° |
| C15 | C16 | C17 | C18 | 0.3° | 0.0° |
| C15 | C16 | C17 | H10 | 179.7° | 180.0° |
| C14 | C15 | C16 | C17 | 0.6° | 0.1° |
| C15 | C14 | C13 | C12 | 2.9° | 0.0° |
| C15 | C14 | C13 | C19 | 172.3° | 180.0° |
| C15 | C14 | C13 | C20 | 172.5° | 180.0° |
| C15 | C14 | C19 | C18 | 1.0° | 0.0° |
| C15 | C14 | C19 | O4 | 174.6° | 180.0° |
| C14 | C15 | C16 | H9 | 179.4° | 180.0° |
| C16 | C17 | C18 | H10 | 180.0° | 180.0° |
| C16 | C17 | C18 | C19 | 0.6° | 0.0° |
| C17 | C16 | C15 | H8 | 179.4° | 180.0° |
| C16 | C17 | C18 | H11 | 179.4° | 180.0° |
| C11 | C12 | C13 | H7 | 180.0° | 180.0° |
| C11 | C12 | C13 | C14 | 174.8° | 180.0° |
| C12 | C11 | C10 | H6 | 180.0° | 179.9° |
| C11 | C12 | C13 | C20 | 0.1° | 0.0° |
| C12 | C11 | C10 | C9 | 0.3° | 0.0° |
| C12 | C11 | C10 | H5 | 179.7° | 179.7° |
| C12 | C13 | C14 | C20 | 175.4° | 179.9° |
| C12 | C13 | C14 | C19 | 175.2° | 180.0° |
| C13 | C12 | C11 | C10 | 0.6° | 0.0° |
| C12 | C13 | C20 | O4 | 176.6° | 180.0° |
| C12 | C13 | C20 | C9 | 0.8° | 0.1° |
| C13 | C12 | C11 | H6 | 179.4° | 180.0° |
| C13 | C14 | C19 | C18 | 174.9° | 180.0° |
| C13 | C14 | C19 | O4 | 0.7° | 0.0° |
| C14 | C13 | C20 | O4 | 0.4° | 0.1° |
| C14 | C13 | C20 | C9 | 177.0° | 180.0° |
| C14 | C13 | C12 | H7 | 5.2° | 0.1° |
| C13 | C14 | C15 | H8 | 8.4° | 0.0° |
| C14 | C19 | C18 | C17 | 1.3° | 0.0° |
| C19 | C14 | C13 | C20 | 0.2° | 0.0° |
| C14 | C19 | C18 | O4 | 175.0° | 179.9° |
| C14 | C19 | O4 | C20 | 1.0° | 0.1° |
| C19 | C14 | C15 | H8 | 179.9° | 180.0° |
| C14 | C19 | C18 | H11 | 178.7° | 180.0° |
| C17 | C18 | C19 | H11 | 180.0° | 179.9° |
| C17 | C18 | C19 | O4 | 173.7° | 180.0° |
| C18 | C17 | C16 | H9 | 179.7° | 180.0° |
| C11 | C10 | C9 | H5 | 180.0° | 179.7° |
| C11 | C10 | C9 | C20 | 0.5° | 0.0° |
| C11 | C10 | C9 | C8 | 179.1° | 179.7° |
| C10 | C11 | C12 | H7 | 179.4° | 180.0° |
| C13 | C20 | O4 | C19 | 0.8° | 0.1° |
| C13 | C20 | C9 | C10 | 1.1° | 0.1° |
| C13 | C20 | O4 | C9 | 177.1° | 179.9° |
| C13 | C20 | C9 | C8 | 178.6° | 179.8° |
| C20 | C13 | C12 | H7 | 179.9° | 180.0° |
| C18 | C19 | O4 | C20 | 174.6° | 180.0° |
| C19 | C18 | C17 | H10 | 179.3° | 180.0° |
| C19 | O4 | C20 | C9 | 176.3° | 180.0° |
| O4 | C19 | C18 | H11 | 6.3° | 0.1° |
| C10 | C9 | C20 | O4 | 175.8° | 179.9° |
| C10 | C9 | C20 | C8 | 179.6° | 179.7° |
| C10 | C9 | C8 | N1 | 90.1° | 0.0° |
| C10 | C9 | C8 | O3 | 90.3° | 180.0° |
| C9 | C10 | C11 | H6 | 179.7° | 180.0° |
| O4 | C20 | C9 | C8 | 4.5° | 0.4° |
| C20 | C9 | C8 | N1 | 90.3° | 179.7° |
| C20 | C9 | C8 | O3 | 89.3° | 0.3° |
| C20 | C9 | C10 | H5 | 179.5° | 179.7° |
| C9 | C8 | N1 | O3 | 179.6° | 180.0° |
| C9 | C8 | N1 | C7 | 168.3° | 175.6° |
| C8 | C9 | C10 | H5 | 0.9° | 0.0° |
| C9 | C8 | N1 | H15 | 11.7° | 4.5° |
| C8 | N1 | C7 | H15 | 180.0° | 179.9° |
| C8 | N1 | C7 | C6 | 176.4° | 34.6° |
| C8 | N1 | C7 | C1 | 0.5° | 144.8° |
| O3 | C8 | N1 | C7 | 12.1° | 4.4° |
| O3 | C8 | N1 | H15 | 167.9° | 175.5° |
| N1 | C7 | C6 | C1 | 176.1° | 179.4° |
| N1 | C7 | C6 | C4 | 172.1° | 180.0° |
| N1 | C7 | C1 | O | 9.3° | 0.3° |
| N1 | C7 | C1 | C2 | 173.2° | 180.0° |
| N1 | C7 | C6 | H14 | 7.9° | 0.6° |
| O1 | C5 | C4 | C6 | 13.9° | 0.1° |
| O1 | C5 | C4 | N | 179.7° | 179.9° |
| O1 | C5 | C4 | C3 | 163.3° | 180.0° |
| O1 | C5 | N | O2 | 5.2° | 0.3° |
| O1 | C5 | N | H1 | 174.8° | 180.0° |
| C7 | C6 | C4 | H14 | 180.0° | 179.4° |
| C7 | C6 | C4 | C5 | 174.4° | 179.7° |
| C7 | C6 | C4 | C3 | 2.9° | 0.3° |
| C6 | C7 | C1 | O | 174.8° | 179.7° |
| C6 | C7 | C1 | C2 | 2.7° | 0.6° |
| C6 | C7 | N1 | H15 | 3.6° | 145.3° |
| C4 | C6 | C7 | C1 | 4.0° | 0.6° |
| C6 | C4 | C5 | C3 | 177.2° | 180.0° |
| C6 | C4 | C5 | N | 165.8° | 180.0° |
| C6 | C4 | C3 | C2 | 0.4° | 0.0° |
| C6 | C4 | C3 | H13 | 179.6° | 180.0° |
| C7 | C1 | O | C2 | 177.5° | 179.7° |
| C7 | C1 | O | C | 179.6° | 179.7° |
| C7 | C1 | C2 | C3 | 0.3° | 0.3° |
| C7 | C1 | C2 | H12 | 179.7° | 179.7° |
| C1 | C7 | C6 | H14 | 176.0° | 180.0° |
| C1 | C7 | N1 | H15 | 179.5° | 35.2° |
| C4 | C5 | N | O2 | 174.5° | 179.8° |
| C5 | C4 | C3 | C2 | 176.9° | 180.0° |
| C4 | C5 | N | H1 | 5.5° | 0.1° |
| C5 | C4 | C3 | H13 | 3.1° | 0.0° |
| C5 | C4 | C6 | H14 | 5.6° | 0.3° |
| N | C5 | C4 | C3 | 17.0° | 0.1° |
| C5 | N | O2 | H1 | 180.0° | 179.7° |
| C5 | N | O2 | H16 | 2.4° | 179.7° |
| C4 | C3 | C2 | C1 | 0.9° | 0.0° |
| C4 | C3 | C2 | H13 | 180.0° | 180.0° |
| C4 | C3 | C2 | H12 | 179.1° | 180.0° |
| C3 | C4 | C6 | H14 | 177.1° | 179.7° |
| O | C1 | C2 | C3 | 177.1° | 180.0° |
| C1 | O | C | H2 | 180.0° | 180.0° |
| C1 | O | C | H3 | 60.0° | 60.1° |
| C1 | O | C | H4 | 60.0° | 60.0° |
| O | C1 | C2 | H12 | 2.9° | 0.0° |
| C2 | C1 | O | C | 3.0° | 0.0° |
| C1 | C2 | C3 | H12 | 180.0° | 180.0° |
| C1 | C2 | C3 | H13 | 179.1° | 180.0° |
| O | C | H2 | H3 | 120.0° | 119.9° |
| O | C | H2 | H4 | 120.0° | 120.0° |
| O | C | H3 | H4 | 120.0° | 120.0° |
| H1 | N | O2 | H16 | 177.6° | 0.0° |
| H2 | C | H3 | H4 | 120.0° | 120.0° |
| H5 | C10 | C11 | H6 | 0.3° | 0.3° |
| H6 | C11 | C12 | H7 | 0.6° | 0.0° |
| H8 | C15 | C16 | H9 | 0.5° | 0.0° |
| H9 | C16 | C17 | H10 | 0.2° | 0.0° |
| H10 | C17 | C18 | H11 | 0.7° | 0.0° |
| H12 | C2 | C3 | H13 | 0.9° | 0.0° |
