7XV
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C14 | C15 | doub | 1.38Å | 1.38Å | Aromatic |
| C14 | C13 | sing | 1.38Å | 1.38Å | Aromatic |
| C3 | C2 | sing | 1.53Å | 1.51Å | |
| C15 | C16 | sing | 1.38Å | 1.38Å | Aromatic |
| C13 | C12 | doub | 1.38Å | 1.39Å | Aromatic |
| C1 | C2 | sing | 1.53Å | 1.51Å | |
| C2 | C4 | sing | 1.53Å | 1.53Å | |
| C4 | C5 | sing | 1.51Å | 1.50Å | |
| C16 | C17 | doub | 1.39Å | 1.39Å | Aromatic |
| C12 | C17 | sing | 1.39Å | 1.40Å | Aromatic |
| C12 | C11 | sing | 1.51Å | 1.52Å | |
| C17 | O2 | sing | 1.36Å | 1.37Å | |
| C5 | N1 | doub | 1.31Å | 1.31Å | Aromatic |
| C5 | N3 | sing | 1.36Å | 1.38Å | Aromatic |
| N1 | N2 | sing | 1.29Å | 1.39Å | Aromatic |
| C11 | C10 | sing | 1.53Å | 1.51Å | |
| O1 | C10 | sing | 1.43Å | 1.45Å | |
| O1 | C7 | sing | 1.35Å | 1.35Å | |
| O2 | C18 | sing | 1.43Å | 1.43Å | |
| N3 | C7 | sing | 1.37Å | 1.39Å | Aromatic |
| N3 | C6 | sing | 1.38Å | 1.40Å | Aromatic |
| N2 | C6 | doub | 1.32Å | 1.32Å | Aromatic |
| C7 | C8 | doub | 1.36Å | 1.41Å | Aromatic |
| C6 | C9 | sing | 1.41Å | 1.43Å | Aromatic |
| C8 | N4 | sing | 1.33Å | 1.37Å | Aromatic |
| C9 | N4 | doub | 1.31Å | 1.31Å | Aromatic |
| C4 | H9 | sing | 1.09Å | 1.10Å | |
| C4 | H8 | sing | 1.09Å | 1.10Å | |
| C9 | H11 | sing | 1.08Å | 1.08Å | |
| C13 | H16 | sing | 1.08Å | 1.08Å | |
| C8 | H10 | sing | 1.08Å | 1.08Å | |
| C18 | H21 | sing | 1.09Å | 1.10Å | |
| C18 | H20 | sing | 1.09Å | 1.10Å | |
| C18 | H22 | sing | 1.09Å | 1.10Å | |
| C16 | H19 | sing | 1.08Å | 1.08Å | |
| C1 | H1 | sing | 1.09Å | 1.10Å | |
| C1 | H3 | sing | 1.09Å | 1.10Å | |
| C1 | H2 | sing | 1.09Å | 1.10Å | |
| C2 | H4 | sing | 1.09Å | 1.10Å | |
| C3 | H6 | sing | 1.09Å | 1.10Å | |
| C3 | H5 | sing | 1.09Å | 1.10Å | |
| C3 | H7 | sing | 1.09Å | 1.10Å | |
| C10 | H12 | sing | 1.09Å | 1.10Å | |
| C10 | H13 | sing | 1.09Å | 1.10Å | |
| C11 | H14 | sing | 1.09Å | 1.10Å | |
| C11 | H15 | sing | 1.09Å | 1.10Å | |
| C14 | H17 | sing | 1.08Å | 1.08Å | |
| C15 | H18 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C15 | C14 | C13 | 120.1° | 120.1° |
| C14 | C15 | C16 | 120.1° | 120.0° |
| C15 | C14 | H17 | 120.0° | 119.9° |
| C14 | C15 | H18 | 119.9° | 120.0° |
| C14 | C13 | C12 | 121.1° | 120.1° |
| C14 | C13 | H16 | 119.4° | 120.0° |
| C13 | C14 | H17 | 119.9° | 119.9° |
| C3 | C2 | C1 | 110.1° | 109.5° |
| C3 | C2 | C4 | 110.4° | 109.5° |
| C3 | C2 | H4 | 108.4° | 109.5° |
| C2 | C3 | H6 | 109.5° | 109.5° |
| C2 | C3 | H5 | 109.4° | 109.5° |
| C2 | C3 | H7 | 109.5° | 109.5° |
| C15 | C16 | C17 | 119.8° | 120.0° |
| C15 | C16 | H19 | 120.1° | 120.0° |
| C16 | C15 | H18 | 120.0° | 120.0° |
| C13 | C12 | C17 | 118.1° | 119.9° |
| C13 | C12 | C11 | 119.3° | 120.0° |
| C12 | C13 | H16 | 119.5° | 119.9° |
| C1 | C2 | C4 | 111.3° | 109.5° |
| C2 | C1 | H1 | 109.5° | 109.5° |
| C2 | C1 | H3 | 109.4° | 109.5° |
| C2 | C1 | H2 | 109.5° | 109.4° |
| C1 | C2 | H4 | 108.3° | 109.4° |
| C2 | C4 | C5 | 114.7° | 109.5° |
| C2 | C4 | H9 | 108.2° | 109.5° |
| C2 | C4 | H8 | 108.2° | 109.5° |
| C4 | C2 | H4 | 108.2° | 109.4° |
| C4 | C5 | N1 | 125.8° | 126.2° |
| C4 | C5 | N3 | 123.6° | 126.2° |
| C5 | C4 | H9 | 108.2° | 109.5° |
| C5 | C4 | H8 | 108.2° | 109.5° |
| C16 | C17 | C12 | 120.7° | 119.9° |
| C16 | C17 | O2 | 123.7° | 120.1° |
| C17 | C16 | H19 | 120.1° | 120.0° |
| C17 | C12 | C11 | 122.2° | 120.0° |
| C12 | C17 | O2 | 115.5° | 120.1° |
| C12 | C11 | C10 | 115.7° | 109.4° |
| C12 | C11 | H14 | 107.9° | 109.4° |
| C12 | C11 | H15 | 107.9° | 109.5° |
| C17 | O2 | C18 | 118.0° | 117.0° |
| N1 | C5 | N3 | 110.4° | 107.5° |
| C5 | N1 | N2 | 108.2° | 110.2° |
| C5 | N3 | C7 | 136.8° | 134.9° |
| C5 | N3 | C6 | 104.2° | 106.0° |
| N1 | N2 | C6 | 107.4° | 109.5° |
| C11 | C10 | O1 | 109.0° | 109.4° |
| C11 | C10 | H12 | 109.6° | 109.5° |
| C11 | C10 | H13 | 109.6° | 109.5° |
| C10 | C11 | H14 | 107.9° | 109.5° |
| C10 | C11 | H15 | 107.9° | 109.5° |
| C10 | O1 | C7 | 117.2° | 117.0° |
| O1 | C10 | H12 | 109.6° | 109.5° |
| O1 | C10 | H13 | 109.6° | 109.4° |
| O1 | C7 | N3 | 113.8° | 120.2° |
| O1 | C7 | C8 | 128.8° | 120.3° |
| O2 | C18 | H21 | 109.5° | 109.4° |
| O2 | C18 | H20 | 109.5° | 109.5° |
| O2 | C18 | H22 | 109.5° | 109.5° |
| C7 | N3 | C6 | 119.0° | 119.2° |
| N3 | C7 | C8 | 117.4° | 119.5° |
| N3 | C6 | N2 | 109.8° | 106.8° |
| N3 | C6 | C9 | 119.6° | 118.9° |
| N2 | C6 | C9 | 130.5° | 134.3° |
| C7 | C8 | N4 | 123.6° | 121.2° |
| C7 | C8 | H10 | 118.2° | 119.4° |
| C6 | C9 | N4 | 121.3° | 119.7° |
| C6 | C9 | H11 | 119.3° | 120.2° |
| C8 | N4 | C9 | 119.0° | 121.5° |
| N4 | C8 | H10 | 118.2° | 119.4° |
| N4 | C9 | H11 | 119.3° | 120.1° |
| H9 | C4 | H8 | 109.4° | 109.5° |
| H21 | C18 | H20 | 109.5° | 109.4° |
| H21 | C18 | H22 | 109.4° | 109.5° |
| H20 | C18 | H22 | 109.4° | 109.5° |
| H1 | C1 | H3 | 109.5° | 109.5° |
| H1 | C1 | H2 | 109.5° | 109.5° |
| H3 | C1 | H2 | 109.5° | 109.4° |
| H6 | C3 | H5 | 109.5° | 109.5° |
| H6 | C3 | H7 | 109.5° | 109.4° |
| H5 | C3 | H7 | 109.5° | 109.5° |
| H12 | C10 | H13 | 109.4° | 109.5° |
| H14 | C11 | H15 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C15 | C14 | C13 | H17 | 180.0° | 180.0° |
| C14 | C15 | C16 | H18 | 180.0° | 180.0° |
| C15 | C14 | C13 | C12 | 2.2° | 0.0° |
| C14 | C15 | C16 | C17 | 1.6° | 0.3° |
| C15 | C14 | C13 | H16 | 177.8° | 179.7° |
| C14 | C15 | C16 | H19 | 178.4° | 179.8° |
| C13 | C14 | C15 | C16 | 0.8° | 0.0° |
| C14 | C13 | C12 | H16 | 180.0° | 179.7° |
| C14 | C13 | C12 | C17 | 1.3° | 0.2° |
| C14 | C13 | C12 | C11 | 171.6° | 179.7° |
| C13 | C14 | C15 | H18 | 179.2° | 180.0° |
| C3 | C2 | C1 | C4 | 122.8° | 120.0° |
| C3 | C2 | C1 | H4 | 118.4° | 120.0° |
| C3 | C2 | C4 | H4 | 118.4° | 120.0° |
| C3 | C2 | C4 | C5 | 174.2° | 175.0° |
| C3 | C2 | C4 | H9 | 53.5° | 55.0° |
| C3 | C2 | C4 | H8 | 65.0° | 65.0° |
| C3 | C2 | C1 | H1 | 180.0° | 60.0° |
| C3 | C2 | C1 | H3 | 60.0° | 180.0° |
| C3 | C2 | C1 | H2 | 60.0° | 60.0° |
| C2 | C3 | H6 | H5 | 120.0° | 120.0° |
| C2 | C3 | H6 | H7 | 120.0° | 120.0° |
| C2 | C3 | H5 | H7 | 120.0° | 120.0° |
| C15 | C16 | C17 | H19 | 180.0° | 179.5° |
| C15 | C16 | C17 | C12 | 2.6° | 0.5° |
| C15 | C16 | C17 | O2 | 173.7° | 180.0° |
| C16 | C15 | C14 | H17 | 179.2° | 180.0° |
| C13 | C12 | C17 | C16 | 1.1° | 0.5° |
| C13 | C12 | C17 | C11 | 172.6° | 179.9° |
| C13 | C12 | C17 | O2 | 175.4° | 180.0° |
| C13 | C12 | C11 | C10 | 111.7° | 95.0° |
| C13 | C12 | C11 | H14 | 9.2° | 145.0° |
| C13 | C12 | C11 | H15 | 127.4° | 25.0° |
| C12 | C13 | C14 | H17 | 177.8° | 180.0° |
| C1 | C2 | C4 | H4 | 118.9° | 120.0° |
| C1 | C2 | C4 | C5 | 63.1° | 65.0° |
| C1 | C2 | C4 | H9 | 176.1° | 175.0° |
| C1 | C2 | C4 | H8 | 57.7° | 55.0° |
| C2 | C1 | H1 | H3 | 120.0° | 120.0° |
| C2 | C1 | H1 | H2 | 120.0° | 120.0° |
| C2 | C1 | H3 | H2 | 120.0° | 119.9° |
| C1 | C2 | C3 | H6 | 180.0° | 60.0° |
| C1 | C2 | C3 | H5 | 60.0° | 180.0° |
| C1 | C2 | C3 | H7 | 60.0° | 60.0° |
| C2 | C4 | C5 | H9 | 120.8° | 120.0° |
| C2 | C4 | C5 | H8 | 120.8° | 120.0° |
| C2 | C4 | C5 | N1 | 100.1° | 90.0° |
| C2 | C4 | C5 | N3 | 74.4° | 90.0° |
| C2 | C4 | H9 | H8 | 117.6° | 120.0° |
| C4 | C2 | C1 | H1 | 57.2° | 180.0° |
| C4 | C2 | C1 | H3 | 62.8° | 60.0° |
| C4 | C2 | C1 | H2 | 177.2° | 60.0° |
| C4 | C2 | C3 | H6 | 56.7° | 60.0° |
| C4 | C2 | C3 | H5 | 176.7° | 60.0° |
| C4 | C2 | C3 | H7 | 63.3° | 180.0° |
| C4 | C5 | N1 | N3 | 175.2° | 180.0° |
| C4 | C5 | N1 | N2 | 174.2° | 179.8° |
| C4 | C5 | N3 | C7 | 5.4° | 0.0° |
| C4 | C5 | N3 | C6 | 174.1° | 179.8° |
| C5 | C4 | H9 | H8 | 117.6° | 120.0° |
| C5 | C4 | C2 | H4 | 55.8° | 55.0° |
| C16 | C17 | C12 | O2 | 176.5° | 179.5° |
| C16 | C17 | C12 | C11 | 173.7° | 179.5° |
| C16 | C17 | O2 | C18 | 5.8° | 0.0° |
| C17 | C16 | C15 | H18 | 178.4° | 179.8° |
| C17 | C12 | C11 | C10 | 75.7° | 85.0° |
| C12 | C17 | O2 | C18 | 170.6° | 179.5° |
| C17 | C12 | C13 | H16 | 178.7° | 179.9° |
| C12 | C17 | C16 | H19 | 177.5° | 180.0° |
| C17 | C12 | C11 | H14 | 163.4° | 34.9° |
| C17 | C12 | C11 | H15 | 45.2° | 155.0° |
| C11 | C12 | C17 | O2 | 2.8° | 0.1° |
| C12 | C11 | C10 | H14 | 120.9° | 119.9° |
| C12 | C11 | C10 | H15 | 120.9° | 120.0° |
| C12 | C11 | C10 | O1 | 72.4° | 180.0° |
| C11 | C12 | C13 | H16 | 8.4° | 0.0° |
| C12 | C11 | C10 | H12 | 167.6° | 60.1° |
| C12 | C11 | C10 | H13 | 47.5° | 60.0° |
| C12 | C11 | H14 | H15 | 117.2° | 120.0° |
| C17 | O2 | C18 | H21 | 180.0° | 60.0° |
| C17 | O2 | C18 | H20 | 60.0° | 60.0° |
| C17 | O2 | C18 | H22 | 60.0° | 180.0° |
| O2 | C17 | C16 | H19 | 6.3° | 0.5° |
| N1 | C5 | N3 | C7 | 179.3° | 180.0° |
| N1 | C5 | N3 | C6 | 1.2° | 0.2° |
| C5 | N1 | N2 | C6 | 0.3° | 0.0° |
| N1 | C5 | C4 | H9 | 139.1° | 30.0° |
| N1 | C5 | C4 | H8 | 20.6° | 150.0° |
| N3 | C5 | N1 | N2 | 1.0° | 0.2° |
| C5 | N3 | C7 | O1 | 4.0° | 0.3° |
| C5 | N3 | C7 | C6 | 179.4° | 179.7° |
| C5 | N3 | C6 | N2 | 1.0° | 0.2° |
| C5 | N3 | C7 | C8 | 177.3° | 179.7° |
| C5 | N3 | C6 | C9 | 177.1° | 179.8° |
| N3 | C5 | C4 | H9 | 46.4° | 150.0° |
| N3 | C5 | C4 | H8 | 164.8° | 30.0° |
| N1 | N2 | C6 | N3 | 0.4° | 0.1° |
| N1 | N2 | C6 | C9 | 177.4° | 179.9° |
| C11 | C10 | O1 | H12 | 119.9° | 120.0° |
| C11 | C10 | O1 | H13 | 119.9° | 120.0° |
| C11 | C10 | O1 | C7 | 178.3° | 180.0° |
| C11 | C10 | H12 | H13 | 120.2° | 120.1° |
| C10 | C11 | H14 | H15 | 117.2° | 120.1° |
| C10 | O1 | C7 | N3 | 170.2° | 180.0° |
| C10 | O1 | C7 | C8 | 8.3° | 0.0° |
| O1 | C10 | H12 | H13 | 120.2° | 120.0° |
| O1 | C10 | C11 | H14 | 48.5° | 60.0° |
| O1 | C10 | C11 | H15 | 166.7° | 60.1° |
| O1 | C7 | N3 | C8 | 178.7° | 180.0° |
| O1 | C7 | N3 | C6 | 176.5° | 180.0° |
| O1 | C7 | C8 | N4 | 178.1° | 180.0° |
| O1 | C7 | C8 | H10 | 1.8° | 0.0° |
| C7 | O1 | C10 | H12 | 61.7° | 60.0° |
| C7 | O1 | C10 | H13 | 58.4° | 60.0° |
| O2 | C18 | H21 | H20 | 120.0° | 120.0° |
| O2 | C18 | H21 | H22 | 120.0° | 120.0° |
| O2 | C18 | H20 | H22 | 120.0° | 120.1° |
| C7 | N3 | C6 | N2 | 179.4° | 180.0° |
| C7 | N3 | C6 | C9 | 2.5° | 0.0° |
| N3 | C7 | C8 | N4 | 0.4° | 0.0° |
| N3 | C7 | C8 | H10 | 179.7° | 180.0° |
| N3 | C6 | N2 | C9 | 177.8° | 180.0° |
| C6 | N3 | C7 | C8 | 2.2° | 0.0° |
| N3 | C6 | C9 | N4 | 0.9° | 0.0° |
| N3 | C6 | C9 | H11 | 179.0° | 180.0° |
| N2 | C6 | C9 | N4 | 178.6° | 180.0° |
| N2 | C6 | C9 | H11 | 1.4° | 0.0° |
| C7 | C8 | N4 | H10 | 180.0° | 180.0° |
| C7 | C8 | N4 | C9 | 1.2° | 0.0° |
| C6 | C9 | N4 | C8 | 0.9° | 0.0° |
| C6 | C9 | N4 | H11 | 180.0° | 180.0° |
| C8 | N4 | C9 | H11 | 179.1° | 180.0° |
| C9 | N4 | C8 | H10 | 178.7° | 180.0° |
| H9 | C4 | C2 | H4 | 65.0° | 65.0° |
| H8 | C4 | C2 | H4 | 176.6° | 175.0° |
| H16 | C13 | C14 | H17 | 2.3° | 0.3° |
| H21 | C18 | H20 | H22 | 119.9° | 120.0° |
| H19 | C16 | C15 | H18 | 1.6° | 0.3° |
| H1 | C1 | H3 | H2 | 120.0° | 120.0° |
| H1 | C1 | C2 | H4 | 61.6° | 60.0° |
| H3 | C1 | C2 | H4 | 178.4° | 60.0° |
| H2 | C1 | C2 | H4 | 58.4° | 179.9° |
| H4 | C2 | C3 | H6 | 61.6° | 180.0° |
| H4 | C2 | C3 | H5 | 58.4° | 60.0° |
| H4 | C2 | C3 | H7 | 178.4° | 60.0° |
| H6 | C3 | H5 | H7 | 120.0° | 120.0° |
| H12 | C10 | C11 | H14 | 71.5° | 180.0° |
| H12 | C10 | C11 | H15 | 46.7° | 59.9° |
| H13 | C10 | C11 | H14 | 168.4° | 59.9° |
| H13 | C10 | C11 | H15 | 73.4° | 180.0° |
| H17 | C14 | C15 | H18 | 0.8° | 0.0° |
