7OB
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C11 | C10 | doub | 1.35Å | 1.34Å | |
| C11 | C12 | sing | 1.40Å | 1.39Å | |
| C10 | N1 | sing | 1.36Å | 1.35Å | |
| O2 | C9 | doub | 1.22Å | 1.21Å | |
| C12 | C13 | doub | 1.36Å | 1.35Å | |
| N1 | C9 | sing | 1.35Å | 1.49Å | |
| N1 | C14 | sing | 1.37Å | 1.38Å | |
| C9 | C8 | sing | 1.41Å | 1.38Å | |
| C13 | C14 | sing | 1.41Å | 1.41Å | |
| C14 | N2 | doub | 1.33Å | 1.37Å | |
| C5 | C6 | doub | 1.38Å | 1.40Å | Aromatic |
| C5 | C4 | sing | 1.40Å | 1.40Å | Aromatic |
| C6 | C7 | sing | 1.38Å | 1.39Å | Aromatic |
| C8 | C4 | sing | 1.48Å | 1.48Å | |
| C8 | C15 | doub | 1.40Å | 1.41Å | |
| C4 | C3 | doub | 1.39Å | 1.41Å | Aromatic |
| N2 | C15 | sing | 1.33Å | 1.42Å | |
| N2 | C16 | sing | 1.46Å | 1.50Å | |
| C7 | C2 | doub | 1.38Å | 1.39Å | Aromatic |
| C15 | O1 | sing | 1.35Å | 1.23Å | |
| C3 | C2 | sing | 1.38Å | 1.39Å | Aromatic |
| C2 | C1 | sing | 1.51Å | 1.51Å | |
| C16 | C17 | sing | 1.51Å | 1.52Å | |
| F2 | C1 | sing | 1.40Å | 1.37Å | |
| C1 | F3 | sing | 1.40Å | 1.37Å | |
| C1 | F1 | sing | 1.40Å | 1.35Å | |
| C18 | C17 | doub | 1.39Å | 1.40Å | Aromatic |
| C18 | N3 | sing | 1.32Å | 1.36Å | Aromatic |
| C17 | C20 | sing | 1.39Å | 1.38Å | Aromatic |
| N3 | C19 | doub | 1.32Å | 1.32Å | Aromatic |
| C20 | N4 | doub | 1.32Å | 1.36Å | Aromatic |
| C19 | N4 | sing | 1.32Å | 1.32Å | Aromatic |
| C7 | H2 | sing | 1.08Å | 1.08Å | |
| C6 | H3 | sing | 1.08Å | 1.08Å | |
| C5 | H4 | sing | 1.08Å | 1.08Å | |
| C3 | H5 | sing | 1.08Å | 1.08Å | |
| C13 | H6 | sing | 1.08Å | 1.08Å | |
| C12 | H7 | sing | 1.08Å | 1.08Å | |
| C11 | H8 | sing | 1.08Å | 1.08Å | |
| C10 | H9 | sing | 1.08Å | 1.08Å | |
| C16 | H10 | sing | 1.09Å | 1.10Å | |
| C16 | H11 | sing | 1.09Å | 1.10Å | |
| C20 | H12 | sing | 1.08Å | 1.08Å | |
| C19 | H13 | sing | 1.08Å | 1.08Å | |
| C18 | H14 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C10 | C11 | C12 | 118.6° | 120.1° |
| C11 | C10 | N1 | 121.5° | 120.8° |
| C10 | C11 | H8 | 120.7° | 120.0° |
| C11 | C10 | H9 | 119.3° | 119.6° |
| C11 | C12 | C13 | 121.5° | 119.6° |
| C11 | C12 | H7 | 119.3° | 120.2° |
| C12 | C11 | H8 | 120.7° | 119.9° |
| C10 | N1 | C9 | 116.1° | 119.4° |
| C10 | N1 | C14 | 121.0° | 120.5° |
| N1 | C10 | H9 | 119.2° | 119.6° |
| O2 | C9 | N1 | 116.0° | 120.5° |
| O2 | C9 | C8 | 128.6° | 120.5° |
| C12 | C13 | C14 | 119.5° | 119.5° |
| C12 | C13 | H6 | 120.3° | 120.3° |
| C13 | C12 | H7 | 119.3° | 120.2° |
| C9 | N1 | C14 | 122.8° | 120.1° |
| N1 | C9 | C8 | 115.3° | 118.9° |
| N1 | C14 | C13 | 117.9° | 119.5° |
| N1 | C14 | N2 | 118.2° | 121.2° |
| C9 | C8 | C4 | 119.5° | 120.7° |
| C9 | C8 | C15 | 122.9° | 118.6° |
| C13 | C14 | N2 | 124.0° | 119.3° |
| C14 | C13 | H6 | 120.2° | 120.2° |
| C14 | N2 | C15 | 122.7° | 121.5° |
| C14 | N2 | C16 | 122.9° | 119.3° |
| C6 | C5 | C4 | 120.8° | 119.9° |
| C5 | C6 | C7 | 120.2° | 120.2° |
| C5 | C6 | H3 | 119.9° | 119.9° |
| C6 | C5 | H4 | 119.6° | 120.1° |
| C5 | C4 | C8 | 121.4° | 120.2° |
| C5 | C4 | C3 | 118.4° | 119.7° |
| C4 | C5 | H4 | 119.6° | 120.1° |
| C6 | C7 | C2 | 119.5° | 120.2° |
| C6 | C7 | H2 | 120.2° | 119.9° |
| C7 | C6 | H3 | 119.9° | 119.9° |
| C4 | C8 | C15 | 117.6° | 120.7° |
| C8 | C4 | C3 | 120.3° | 120.1° |
| C8 | C15 | N2 | 118.0° | 119.7° |
| C8 | C15 | O1 | 125.7° | 120.2° |
| C4 | C3 | C2 | 120.4° | 119.9° |
| C4 | C3 | H5 | 119.8° | 120.1° |
| C15 | N2 | C16 | 114.3° | 119.3° |
| N2 | C15 | O1 | 116.3° | 120.1° |
| N2 | C16 | C17 | 112.4° | 109.5° |
| N2 | C16 | H10 | 108.8° | 109.5° |
| N2 | C16 | H11 | 108.7° | 109.5° |
| C7 | C2 | C3 | 120.6° | 120.2° |
| C7 | C2 | C1 | 118.3° | 119.9° |
| C2 | C7 | H2 | 120.3° | 119.9° |
| C3 | C2 | C1 | 121.1° | 120.0° |
| C2 | C3 | H5 | 119.8° | 120.1° |
| C2 | C1 | F2 | 110.7° | 109.5° |
| C2 | C1 | F3 | 116.5° | 109.5° |
| C2 | C1 | F1 | 111.3° | 109.5° |
| C16 | C17 | C18 | 120.0° | 120.8° |
| C16 | C17 | C20 | 125.6° | 120.8° |
| C17 | C16 | H10 | 108.7° | 109.5° |
| C17 | C16 | H11 | 108.8° | 109.4° |
| F2 | C1 | F3 | 106.8° | 109.5° |
| F2 | C1 | F1 | 106.4° | 109.4° |
| F3 | C1 | F1 | 104.5° | 109.5° |
| C17 | C18 | N3 | 123.3° | 119.1° |
| C18 | C17 | C20 | 114.4° | 118.4° |
| C17 | C18 | H14 | 118.4° | 120.4° |
| C18 | N3 | C19 | 115.5° | 120.8° |
| N3 | C18 | H14 | 118.4° | 120.4° |
| C17 | C20 | N4 | 123.7° | 119.1° |
| C17 | C20 | H12 | 118.1° | 120.4° |
| N3 | C19 | N4 | 127.3° | 121.8° |
| N3 | C19 | H13 | 116.3° | 119.1° |
| C20 | N4 | C19 | 115.8° | 120.8° |
| N4 | C20 | H12 | 118.1° | 120.5° |
| N4 | C19 | H13 | 116.4° | 119.1° |
| H10 | C16 | H11 | 109.5° | 109.4° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C10 | C11 | C12 | H8 | 180.0° | 179.9° |
| C11 | C10 | N1 | H9 | 180.0° | 179.9° |
| C10 | C11 | C12 | C13 | 0.1° | 0.1° |
| C11 | C10 | N1 | C9 | 179.2° | 180.0° |
| C11 | C10 | N1 | C14 | 0.8° | 0.1° |
| C10 | C11 | C12 | H7 | 179.9° | 180.0° |
| C12 | C11 | C10 | N1 | 0.3° | 0.1° |
| C11 | C12 | C13 | H7 | 180.0° | 179.9° |
| C11 | C12 | C13 | C14 | 1.6° | 0.0° |
| C11 | C12 | C13 | H6 | 178.5° | 180.0° |
| C12 | C11 | C10 | H9 | 179.7° | 180.0° |
| C10 | N1 | C9 | O2 | 0.1° | 0.0° |
| C10 | N1 | C9 | C14 | 178.3° | 180.0° |
| C10 | N1 | C9 | C8 | 179.9° | 180.0° |
| C10 | N1 | C14 | C13 | 2.2° | 0.0° |
| C10 | N1 | C14 | N2 | 179.5° | 179.8° |
| N1 | C10 | C11 | H8 | 179.8° | 180.0° |
| O2 | C9 | N1 | C8 | 179.8° | 180.0° |
| O2 | C9 | N1 | C14 | 178.2° | 180.0° |
| O2 | C9 | C8 | C4 | 1.1° | 0.1° |
| O2 | C9 | C8 | C15 | 177.4° | 179.8° |
| C12 | C13 | C14 | N1 | 2.6° | 0.1° |
| C12 | C13 | C14 | H6 | 180.0° | 179.9° |
| C12 | C13 | C14 | N2 | 179.3° | 179.8° |
| C13 | C12 | C11 | H8 | 179.9° | 180.0° |
| C9 | N1 | C14 | C13 | 179.5° | 180.0° |
| C9 | N1 | C14 | N2 | 1.3° | 0.2° |
| N1 | C9 | C8 | C4 | 178.7° | 180.0° |
| N1 | C9 | C8 | C15 | 2.4° | 0.3° |
| C9 | N1 | C10 | H9 | 0.8° | 0.0° |
| C14 | N1 | C9 | C8 | 1.6° | 0.0° |
| N1 | C14 | C13 | N2 | 178.1° | 179.7° |
| N1 | C14 | N2 | C15 | 1.8° | 0.2° |
| N1 | C14 | N2 | C16 | 177.8° | 179.7° |
| N1 | C14 | C13 | H6 | 177.4° | 180.0° |
| C14 | N1 | C10 | H9 | 179.2° | 180.0° |
| C9 | C8 | C4 | C5 | 69.3° | 114.7° |
| C9 | C8 | C4 | C15 | 176.5° | 179.7° |
| C9 | C8 | C4 | C3 | 109.9° | 65.0° |
| C9 | C8 | C15 | N2 | 3.0° | 0.3° |
| C9 | C8 | C15 | O1 | 178.4° | 179.7° |
| C13 | C14 | N2 | C15 | 179.9° | 180.0° |
| C13 | C14 | N2 | C16 | 4.1° | 0.0° |
| C14 | C13 | C12 | H7 | 178.4° | 179.9° |
| C14 | N2 | C15 | C8 | 2.6° | 0.0° |
| C14 | N2 | C15 | C16 | 176.4° | 180.0° |
| C14 | N2 | C15 | O1 | 178.6° | 179.9° |
| C14 | N2 | C16 | C17 | 102.9° | 91.3° |
| N2 | C14 | C13 | H6 | 0.7° | 0.3° |
| C14 | N2 | C16 | H10 | 17.5° | 28.8° |
| C14 | N2 | C16 | H11 | 136.6° | 148.8° |
| C6 | C5 | C4 | H4 | 180.0° | 180.0° |
| C5 | C6 | C7 | H3 | 180.0° | 180.0° |
| C6 | C5 | C4 | C8 | 179.2° | 180.0° |
| C6 | C5 | C4 | C3 | 1.6° | 0.2° |
| C5 | C6 | C7 | C2 | 1.3° | 0.0° |
| C5 | C6 | C7 | H2 | 178.7° | 179.7° |
| C4 | C5 | C6 | C7 | 1.9° | 0.0° |
| C5 | C4 | C8 | C3 | 179.2° | 179.7° |
| C5 | C4 | C8 | C15 | 114.3° | 65.0° |
| C5 | C4 | C3 | C2 | 0.7° | 0.5° |
| C4 | C5 | C6 | H3 | 178.1° | 180.0° |
| C5 | C4 | C3 | H5 | 179.3° | 180.0° |
| C6 | C7 | C2 | H2 | 180.0° | 179.7° |
| C6 | C7 | C2 | C3 | 0.4° | 0.2° |
| C6 | C7 | C2 | C1 | 179.9° | 179.7° |
| C7 | C6 | C5 | H4 | 178.1° | 180.0° |
| C4 | C8 | C15 | N2 | 179.3° | 180.0° |
| C4 | C8 | C15 | O1 | 2.1° | 0.0° |
| C8 | C4 | C3 | C2 | 179.9° | 179.8° |
| C8 | C4 | C5 | H4 | 0.8° | 0.0° |
| C8 | C4 | C3 | H5 | 0.1° | 0.3° |
| C15 | C8 | C4 | C3 | 66.5° | 115.3° |
| C8 | C15 | N2 | O1 | 178.8° | 180.0° |
| C8 | C15 | N2 | C16 | 179.0° | 180.0° |
| C4 | C3 | C2 | C7 | 0.1° | 0.5° |
| C4 | C3 | C2 | H5 | 180.0° | 179.5° |
| C4 | C3 | C2 | C1 | 179.6° | 179.5° |
| C3 | C4 | C5 | H4 | 178.4° | 179.8° |
| C15 | N2 | C16 | C17 | 73.4° | 88.8° |
| C15 | N2 | C16 | H10 | 166.1° | 151.2° |
| C15 | N2 | C16 | H11 | 47.0° | 31.2° |
| C16 | N2 | C15 | O1 | 2.3° | 0.0° |
| N2 | C16 | C17 | H10 | 120.5° | 120.1° |
| N2 | C16 | C17 | H11 | 120.4° | 120.0° |
| N2 | C16 | C17 | C18 | 65.8° | 90.3° |
| N2 | C16 | C17 | C20 | 113.4° | 90.0° |
| N2 | C16 | H10 | H11 | 118.6° | 120.0° |
| C7 | C2 | C3 | C1 | 179.5° | 180.0° |
| C7 | C2 | C1 | F2 | 58.6° | 120.0° |
| C7 | C2 | C1 | F3 | 179.1° | 0.0° |
| C7 | C2 | C1 | F1 | 59.6° | 120.0° |
| C2 | C7 | C6 | H3 | 178.7° | 180.0° |
| C7 | C2 | C3 | H5 | 179.9° | 180.0° |
| C3 | C2 | C1 | F2 | 120.9° | 59.9° |
| C3 | C2 | C1 | F3 | 1.4° | 180.0° |
| C3 | C2 | C1 | F1 | 120.9° | 60.0° |
| C3 | C2 | C7 | H2 | 179.6° | 179.9° |
| C2 | C1 | F2 | F3 | 127.7° | 120.0° |
| C2 | C1 | F2 | F1 | 121.1° | 120.0° |
| C2 | C1 | F3 | F1 | 123.2° | 120.0° |
| C1 | C2 | C7 | H2 | 0.1° | 0.0° |
| C1 | C2 | C3 | H5 | 0.4° | 0.0° |
| C16 | C17 | C18 | C20 | 179.3° | 179.7° |
| C16 | C17 | C18 | N3 | 179.9° | 179.7° |
| C16 | C17 | C20 | N4 | 179.9° | 180.0° |
| C17 | C16 | H10 | H11 | 118.7° | 120.0° |
| C16 | C17 | C20 | H12 | 0.1° | 0.0° |
| C16 | C17 | C18 | H14 | 0.1° | 0.0° |
| F2 | C1 | F3 | F1 | 112.6° | 120.0° |
| C17 | C18 | N3 | H14 | 180.0° | 179.7° |
| C17 | C18 | N3 | C19 | 0.7° | 0.6° |
| C18 | C17 | C20 | N4 | 0.6° | 0.3° |
| C18 | C17 | C16 | H10 | 54.6° | 149.7° |
| C18 | C17 | C16 | H11 | 173.8° | 29.7° |
| C18 | C17 | C20 | H12 | 179.4° | 179.7° |
| N3 | C18 | C17 | C20 | 0.6° | 0.6° |
| C18 | N3 | C19 | N4 | 0.8° | 0.3° |
| C18 | N3 | C19 | H13 | 179.2° | 179.7° |
| C17 | C20 | N4 | H12 | 180.0° | 179.9° |
| C17 | C20 | N4 | C19 | 0.7° | 0.0° |
| C20 | C17 | C16 | H10 | 126.1° | 30.0° |
| C20 | C17 | C16 | H11 | 7.0° | 150.0° |
| C20 | C17 | C18 | H14 | 179.4° | 179.7° |
| N3 | C19 | N4 | C20 | 0.8° | 0.0° |
| N3 | C19 | N4 | H13 | 180.0° | 179.9° |
| C19 | N3 | C18 | H14 | 179.3° | 179.7° |
| C20 | N4 | C19 | H13 | 179.2° | 180.0° |
| C19 | N4 | C20 | H12 | 179.3° | 180.0° |
| H2 | C7 | C6 | H3 | 1.3° | 0.3° |
| H3 | C6 | C5 | H4 | 1.9° | 0.0° |
| H6 | C13 | C12 | H7 | 1.5° | 0.0° |
| H7 | C12 | C11 | H8 | 0.1° | 0.1° |
| H8 | C11 | C10 | H9 | 0.3° | 0.1° |
