X5V
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C1 | C2 | doub | 1.38Å | 1.40Å | Aromatic |
| C1 | C6 | sing | 1.39Å | 1.40Å | Aromatic |
| C2 | C3 | sing | 1.38Å | 1.40Å | Aromatic |
| O1 | C6 | sing | 1.36Å | 1.41Å | |
| C6 | C16 | doub | 1.39Å | 1.39Å | Aromatic |
| C3 | C4 | doub | 1.40Å | 1.40Å | Aromatic |
| C16 | C4 | sing | 1.40Å | 1.41Å | Aromatic |
| C16 | O7 | sing | 1.36Å | 1.42Å | |
| C4 | C5 | sing | 1.48Å | 1.54Å | |
| C5 | O6 | doub | 1.22Å | 1.19Å | |
| C5 | N1 | sing | 1.35Å | 1.47Å | |
| N1 | C61 | sing | 1.46Å | 1.47Å | |
| O2 | C7 | doub | 1.21Å | 1.16Å | |
| C61 | C7 | sing | 1.51Å | 1.52Å | |
| C61 | C8 | sing | 1.53Å | 1.48Å | |
| O5 | C8 | sing | 1.43Å | 1.41Å | |
| C8 | C9 | sing | 1.53Å | 1.53Å | |
| C9 | C10 | sing | 1.51Å | 1.55Å | |
| C10 | C15 | doub | 1.38Å | 1.41Å | Aromatic |
| C10 | C11 | sing | 1.38Å | 1.41Å | Aromatic |
| C15 | C14 | sing | 1.38Å | 1.39Å | Aromatic |
| C11 | C12 | doub | 1.38Å | 1.39Å | Aromatic |
| C14 | C13 | doub | 1.38Å | 1.41Å | Aromatic |
| C12 | C13 | sing | 1.38Å | 1.41Å | Aromatic |
| C13 | N11 | sing | 1.48Å | 1.47Å | |
| N11 | O4 | doub | 1.22Å | 1.44Å | |
| N11 | O3 | doub | 1.22Å | 1.41Å | |
| N1 | H1 | sing | 0.97Å | 1.00Å | |
| C1 | H2 | sing | 1.08Å | 1.08Å | |
| O1 | H3 | sing | 0.97Å | 0.95Å | |
| C2 | H4 | sing | 1.08Å | 1.08Å | |
| C3 | H5 | sing | 1.08Å | 1.08Å | |
| C8 | H7 | sing | 1.09Å | 1.10Å | |
| C9 | H8 | sing | 1.09Å | 1.10Å | |
| C9 | H9 | sing | 1.09Å | 1.10Å | |
| C11 | H10 | sing | 1.08Å | 1.08Å | |
| C12 | H11 | sing | 1.08Å | 1.08Å | |
| C14 | H12 | sing | 1.08Å | 1.08Å | |
| C15 | H13 | sing | 1.08Å | 1.08Å | |
| C61 | H14 | sing | 1.09Å | 1.10Å | |
| O5 | H15 | sing | 0.97Å | 0.95Å | |
| O7 | H16 | sing | 0.97Å | 0.95Å | |
| C7 | O8 | sing | 1.34Å | 1.42Å | |
| O8 | H6 | sing | 0.97Å | 0.95Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C2 | C1 | C6 | 118.5° | 120.3° |
| C1 | C2 | C3 | 121.4° | 120.4° |
| C2 | C1 | H2 | 120.7° | 119.9° |
| C1 | C2 | H4 | 119.3° | 119.8° |
| C1 | C6 | O1 | 121.6° | 120.0° |
| C1 | C6 | C16 | 120.8° | 119.9° |
| C6 | C1 | H2 | 120.7° | 119.8° |
| C2 | C3 | C4 | 119.5° | 120.0° |
| C3 | C2 | H4 | 119.3° | 119.8° |
| C2 | C3 | H5 | 120.2° | 120.1° |
| O1 | C6 | C16 | 117.6° | 120.0° |
| C6 | O1 | H3 | 109.5° | 114.0° |
| C6 | C16 | C4 | 120.5° | 119.7° |
| C6 | C16 | O7 | 117.1° | 120.2° |
| C3 | C4 | C16 | 119.2° | 119.7° |
| C3 | C4 | C5 | 119.4° | 120.2° |
| C4 | C3 | H5 | 120.2° | 120.0° |
| C4 | C16 | O7 | 122.4° | 120.2° |
| C16 | C4 | C5 | 121.4° | 120.2° |
| C16 | O7 | H16 | 109.5° | 114.0° |
| C4 | C5 | O6 | 119.8° | 120.0° |
| C4 | C5 | N1 | 119.3° | 120.0° |
| O6 | C5 | N1 | 120.8° | 120.0° |
| C5 | N1 | C61 | 124.3° | 120.0° |
| C5 | N1 | H1 | 117.9° | 120.0° |
| N1 | C61 | C7 | 107.4° | 109.5° |
| N1 | C61 | C8 | 109.5° | 109.5° |
| C61 | N1 | H1 | 117.8° | 120.0° |
| N1 | C61 | H14 | 112.7° | 109.5° |
| O2 | C7 | C61 | 120.2° | 120.0° |
| O2 | C7 | O8 | 123.4° | 120.0° |
| C7 | C61 | C8 | 102.0° | 109.5° |
| C7 | C61 | H14 | 112.0° | 109.4° |
| C61 | C7 | O8 | 116.3° | 120.1° |
| C61 | C8 | O5 | 106.1° | 109.5° |
| C61 | C8 | C9 | 106.8° | 109.5° |
| C61 | C8 | H7 | 110.6° | 109.5° |
| C8 | C61 | H14 | 112.6° | 109.5° |
| O5 | C8 | C9 | 111.7° | 109.5° |
| O5 | C8 | H7 | 111.7° | 109.5° |
| C8 | O5 | H15 | 109.5° | 114.0° |
| C8 | C9 | C10 | 116.9° | 109.5° |
| C9 | C8 | H7 | 109.8° | 109.5° |
| C8 | C9 | H8 | 107.6° | 109.5° |
| C8 | C9 | H9 | 107.6° | 109.5° |
| C9 | C10 | C15 | 123.7° | 120.0° |
| C9 | C10 | C11 | 115.9° | 120.0° |
| C10 | C9 | H8 | 107.6° | 109.5° |
| C10 | C9 | H9 | 107.6° | 109.5° |
| C15 | C10 | C11 | 120.4° | 120.0° |
| C10 | C15 | C14 | 120.2° | 120.0° |
| C10 | C15 | H13 | 119.9° | 120.0° |
| C10 | C11 | C12 | 119.6° | 120.0° |
| C10 | C11 | H10 | 120.2° | 120.0° |
| C15 | C14 | C13 | 119.0° | 120.0° |
| C15 | C14 | H12 | 120.5° | 120.0° |
| C14 | C15 | H13 | 119.9° | 120.0° |
| C11 | C12 | C13 | 119.7° | 120.0° |
| C12 | C11 | H10 | 120.2° | 119.9° |
| C11 | C12 | H11 | 120.2° | 120.0° |
| C14 | C13 | C12 | 121.1° | 120.0° |
| C14 | C13 | N11 | 120.1° | 120.0° |
| C13 | C14 | H12 | 120.5° | 120.0° |
| C12 | C13 | N11 | 118.8° | 120.0° |
| C13 | C12 | H11 | 120.1° | 120.0° |
| C13 | N11 | O4 | 120.3° | 120.0° |
| C13 | N11 | O3 | 116.5° | 120.0° |
| O4 | N11 | O3 | 123.2° | 120.0° |
| H8 | C9 | H9 | 109.5° | 109.4° |
| C7 | O8 | H6 | 109.5° | 117.1° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C2 | C1 | C6 | H2 | 180.0° | 179.8° |
| C1 | C2 | C3 | H4 | 180.0° | 180.0° |
| C2 | C1 | C6 | O1 | 179.8° | 180.0° |
| C2 | C1 | C6 | C16 | 0.1° | 0.0° |
| C1 | C2 | C3 | C4 | 0.5° | 0.0° |
| C1 | C2 | C3 | H5 | 179.4° | 180.0° |
| C6 | C1 | C2 | C3 | 0.0° | 0.0° |
| C1 | C6 | O1 | C16 | 180.0° | 179.9° |
| C1 | C6 | C16 | C4 | 0.2° | 0.0° |
| C1 | C6 | C16 | O7 | 179.7° | 180.0° |
| C1 | C6 | O1 | H3 | 180.0° | 90.0° |
| C6 | C1 | C2 | H4 | 180.0° | 179.9° |
| C2 | C3 | C4 | H5 | 180.0° | 180.0° |
| C2 | C3 | C4 | C16 | 0.9° | 0.0° |
| C2 | C3 | C4 | C5 | 179.1° | 180.0° |
| C3 | C2 | C1 | H2 | 180.0° | 179.7° |
| O1 | C6 | C16 | C4 | 179.8° | 180.0° |
| O1 | C6 | C16 | O7 | 0.3° | 0.0° |
| O1 | C6 | C1 | H2 | 0.2° | 0.2° |
| C6 | C16 | C4 | C3 | 0.7° | 0.0° |
| C6 | C16 | C4 | O7 | 179.5° | 180.0° |
| C6 | C16 | C4 | C5 | 178.9° | 180.0° |
| C16 | C6 | C1 | H2 | 179.8° | 179.7° |
| C16 | C6 | O1 | H3 | 0.0° | 90.0° |
| C6 | C16 | O7 | H16 | 180.0° | 90.0° |
| C3 | C4 | C16 | C5 | 178.2° | 179.9° |
| C3 | C4 | C16 | O7 | 179.8° | 180.0° |
| C3 | C4 | C5 | O6 | 10.9° | 180.0° |
| C3 | C4 | C5 | N1 | 166.8° | 0.0° |
| C4 | C3 | C2 | H4 | 179.5° | 179.9° |
| C16 | C4 | C5 | O6 | 170.9° | 0.1° |
| C16 | C4 | C5 | N1 | 11.3° | 180.0° |
| C16 | C4 | C3 | H5 | 179.1° | 180.0° |
| C4 | C16 | O7 | H16 | 0.5° | 90.0° |
| O7 | C16 | C4 | C5 | 1.6° | 0.1° |
| C4 | C5 | O6 | N1 | 177.7° | 180.0° |
| C4 | C5 | N1 | C61 | 178.4° | 180.0° |
| C4 | C5 | N1 | H1 | 1.6° | 0.3° |
| C5 | C4 | C3 | H5 | 0.9° | 0.1° |
| O6 | C5 | N1 | C61 | 0.7° | 0.0° |
| O6 | C5 | N1 | H1 | 179.3° | 179.7° |
| C5 | N1 | C61 | H1 | 180.0° | 179.7° |
| C5 | N1 | C61 | C7 | 140.8° | 85.3° |
| C5 | N1 | C61 | C8 | 109.2° | 154.7° |
| C5 | N1 | C61 | H14 | 17.0° | 34.7° |
| N1 | C61 | C7 | O2 | 10.6° | 0.0° |
| N1 | C61 | C7 | C8 | 115.1° | 120.0° |
| N1 | C61 | C7 | H14 | 124.2° | 120.0° |
| N1 | C61 | C8 | H14 | 126.2° | 120.0° |
| N1 | C61 | C8 | O5 | 20.0° | 65.0° |
| N1 | C61 | C8 | C9 | 99.3° | 55.0° |
| N1 | C61 | C8 | H7 | 141.3° | 175.0° |
| N1 | C61 | C7 | O8 | 172.2° | 180.0° |
| O2 | C7 | C61 | O8 | 177.2° | 180.0° |
| O2 | C7 | C61 | C8 | 104.5° | 120.0° |
| O2 | C7 | C61 | H14 | 134.9° | 120.0° |
| O2 | C7 | O8 | H6 | 0.0° | 0.0° |
| C7 | C61 | C8 | H14 | 120.3° | 120.0° |
| C7 | C61 | C8 | O5 | 93.5° | 55.0° |
| C7 | C61 | C8 | C9 | 147.2° | 175.0° |
| C7 | C61 | N1 | H1 | 39.2° | 95.0° |
| C7 | C61 | C8 | H7 | 27.7° | 65.0° |
| C61 | C7 | O8 | H6 | 177.1° | 180.0° |
| C61 | C8 | O5 | C9 | 116.0° | 120.0° |
| C61 | C8 | O5 | H7 | 120.6° | 120.0° |
| C61 | C8 | C9 | H7 | 119.9° | 120.0° |
| C61 | C8 | C9 | C10 | 158.3° | 175.0° |
| C8 | C61 | N1 | H1 | 70.8° | 25.0° |
| C61 | C8 | C9 | H8 | 80.6° | 54.9° |
| C61 | C8 | C9 | H9 | 37.3° | 65.0° |
| C61 | C8 | O5 | H15 | 180.0° | 60.0° |
| C8 | C61 | C7 | O8 | 72.7° | 60.0° |
| O5 | C8 | C9 | H7 | 124.4° | 120.0° |
| O5 | C8 | C9 | C10 | 42.7° | 65.0° |
| O5 | C8 | C9 | H8 | 163.8° | 174.9° |
| O5 | C8 | C9 | H9 | 78.4° | 55.0° |
| O5 | C8 | C61 | H14 | 146.2° | 175.0° |
| C8 | C9 | C10 | H8 | 121.0° | 120.1° |
| C8 | C9 | C10 | H9 | 121.1° | 120.0° |
| C8 | C9 | C10 | C15 | 17.7° | 90.0° |
| C8 | C9 | C10 | C11 | 162.7° | 89.7° |
| C8 | C9 | H8 | H9 | 116.7° | 120.0° |
| C9 | C8 | C61 | H14 | 26.9° | 65.0° |
| C9 | C8 | O5 | H15 | 64.0° | 60.0° |
| C9 | C10 | C15 | C11 | 179.6° | 179.7° |
| C9 | C10 | C15 | C14 | 179.0° | 179.8° |
| C9 | C10 | C11 | C12 | 179.7° | 180.0° |
| C10 | C9 | C8 | H7 | 81.7° | 55.0° |
| C10 | C9 | H8 | H9 | 116.6° | 119.9° |
| C9 | C10 | C11 | H10 | 0.3° | 0.0° |
| C9 | C10 | C15 | H13 | 1.0° | 0.1° |
| C10 | C15 | C14 | H13 | 180.0° | 179.7° |
| C15 | C10 | C11 | C12 | 0.1° | 0.2° |
| C10 | C15 | C14 | C13 | 1.0° | 0.4° |
| C15 | C10 | C9 | H8 | 138.8° | 30.1° |
| C15 | C10 | C9 | H9 | 103.4° | 150.0° |
| C15 | C10 | C11 | H10 | 179.9° | 179.8° |
| C10 | C15 | C14 | H12 | 179.0° | 179.7° |
| C11 | C10 | C15 | C14 | 0.6° | 0.5° |
| C10 | C11 | C12 | H10 | 180.0° | 180.0° |
| C10 | C11 | C12 | C13 | 0.3° | 0.0° |
| C11 | C10 | C9 | H8 | 41.7° | 150.2° |
| C11 | C10 | C9 | H9 | 76.2° | 30.3° |
| C10 | C11 | C12 | H11 | 179.7° | 179.9° |
| C11 | C10 | C15 | H13 | 179.4° | 179.8° |
| C15 | C14 | C13 | H12 | 180.0° | 179.8° |
| C15 | C14 | C13 | C12 | 0.9° | 0.2° |
| C15 | C14 | C13 | N11 | 179.7° | 179.8° |
| C11 | C12 | C13 | C14 | 0.2° | 0.1° |
| C11 | C12 | C13 | H11 | 180.0° | 179.9° |
| C11 | C12 | C13 | N11 | 179.0° | 179.9° |
| C14 | C13 | C12 | N11 | 178.8° | 180.0° |
| C14 | C13 | N11 | O4 | 160.2° | 180.0° |
| C14 | C13 | N11 | O3 | 18.2° | 0.0° |
| C14 | C13 | C12 | H11 | 179.8° | 180.0° |
| C13 | C14 | C15 | H13 | 179.0° | 179.8° |
| C12 | C13 | N11 | O4 | 18.7° | 0.0° |
| C12 | C13 | N11 | O3 | 162.9° | 179.9° |
| C13 | C12 | C11 | H10 | 179.7° | 180.0° |
| C12 | C13 | C14 | H12 | 179.2° | 180.0° |
| C13 | N11 | O4 | O3 | 178.3° | 179.9° |
| N11 | C13 | C12 | H11 | 1.0° | 0.0° |
| N11 | C13 | C14 | H12 | 0.3° | 0.0° |
| H1 | N1 | C61 | H14 | 163.1° | 145.0° |
| H2 | C1 | C2 | H4 | 0.0° | 0.3° |
| H4 | C2 | C3 | H5 | 0.6° | 0.0° |
| H7 | C8 | C9 | H8 | 39.3° | 65.1° |
| H7 | C8 | C9 | H9 | 157.2° | 175.0° |
| H7 | C8 | C61 | H14 | 92.5° | 55.0° |
| H7 | C8 | O5 | H15 | 59.4° | 180.0° |
| H10 | C11 | C12 | H11 | 0.3° | 0.1° |
| H12 | C14 | C15 | H13 | 1.0° | 0.0° |
| H14 | C61 | C7 | O8 | 47.9° | 60.0° |
