87F
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C2 | C3 | doub | 1.39Å | 1.37Å | Aromatic |
| C2 | C1 | sing | 1.38Å | 1.37Å | Aromatic |
| C3 | C4 | sing | 1.38Å | 1.37Å | Aromatic |
| C1 | C6 | doub | 1.40Å | 1.37Å | Aromatic |
| C4 | C5 | doub | 1.39Å | 1.37Å | Aromatic |
| C6 | C5 | sing | 1.41Å | 1.37Å | Aromatic |
| C6 | N1 | sing | 1.36Å | 1.37Å | |
| C5 | C8 | sing | 1.47Å | 1.37Å | |
| N1 | C7 | doub | 1.30Å | 1.30Å | |
| C8 | O1 | doub | 1.22Å | 1.21Å | |
| C8 | N2 | sing | 1.35Å | 1.38Å | |
| C7 | N2 | sing | 1.36Å | 1.36Å | |
| N2 | C9 | sing | 1.46Å | 1.47Å | |
| C9 | C10 | sing | 1.53Å | 1.55Å | |
| C10 | C11 | sing | 1.53Å | 1.53Å | |
| C11 | C12 | sing | 1.53Å | 1.54Å | |
| N3 | C12 | sing | 1.47Å | 1.45Å | |
| N3 | C16 | sing | 1.47Å | 1.46Å | |
| C12 | C13 | sing | 1.51Å | 1.49Å | |
| C16 | C15 | sing | 1.53Å | 1.48Å | |
| C13 | O2 | doub | 1.21Å | 1.19Å | |
| C13 | C14 | sing | 1.51Å | 1.43Å | |
| C14 | C15 | sing | 1.53Å | 1.45Å | |
| C1 | H1 | sing | 1.08Å | 1.08Å | |
| C2 | H2 | sing | 1.08Å | 1.08Å | |
| C3 | H3 | sing | 1.08Å | 1.08Å | |
| C7 | H4 | sing | 1.08Å | 1.08Å | |
| C4 | H5 | sing | 1.08Å | 1.08Å | |
| C9 | H6 | sing | 1.09Å | 1.10Å | |
| C9 | H7 | sing | 1.09Å | 1.10Å | |
| C10 | H8 | sing | 1.09Å | 1.10Å | |
| C10 | H9 | sing | 1.09Å | 1.10Å | |
| C11 | H10 | sing | 1.09Å | 1.10Å | |
| C11 | H11 | sing | 1.09Å | 1.10Å | |
| C12 | H12 | sing | 1.09Å | 1.10Å | |
| N3 | H13 | sing | 1.01Å | 1.00Å | |
| C16 | H15 | sing | 1.09Å | 1.10Å | |
| C16 | H16 | sing | 1.09Å | 1.10Å | |
| C14 | H17 | sing | 1.09Å | 1.10Å | |
| C14 | H18 | sing | 1.09Å | 1.10Å | |
| C15 | H19 | sing | 1.09Å | 1.10Å | |
| C15 | H20 | sing | 1.09Å | 1.10Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C3 | C2 | C1 | 119.6° | 120.8° |
| C2 | C3 | C4 | 120.3° | 120.6° |
| C3 | C2 | H2 | 120.2° | 119.6° |
| C2 | C3 | H3 | 119.8° | 119.7° |
| C2 | C1 | C6 | 120.2° | 119.6° |
| C2 | C1 | H1 | 119.9° | 120.2° |
| C1 | C2 | H2 | 120.2° | 119.5° |
| C3 | C4 | C5 | 120.3° | 119.5° |
| C4 | C3 | H3 | 119.8° | 119.7° |
| C3 | C4 | H5 | 119.8° | 120.3° |
| C1 | C6 | C5 | 120.2° | 119.4° |
| C1 | C6 | N1 | 119.4° | 121.6° |
| C6 | C1 | H1 | 119.9° | 120.2° |
| C4 | C5 | C6 | 119.4° | 120.0° |
| C4 | C5 | C8 | 119.9° | 121.9° |
| C5 | C4 | H5 | 119.9° | 120.2° |
| C5 | C6 | N1 | 120.4° | 119.0° |
| C6 | C5 | C8 | 120.7° | 118.0° |
| C6 | N1 | C7 | 119.4° | 121.6° |
| C5 | C8 | O1 | 121.8° | 121.3° |
| C5 | C8 | N2 | 116.5° | 117.4° |
| N1 | C7 | N2 | 121.5° | 123.4° |
| N1 | C7 | H4 | 119.2° | 118.3° |
| O1 | C8 | N2 | 121.7° | 121.3° |
| C8 | N2 | C7 | 121.5° | 120.6° |
| C8 | N2 | C9 | 119.2° | 119.7° |
| C7 | N2 | C9 | 119.3° | 119.7° |
| N2 | C7 | H4 | 119.2° | 118.3° |
| N2 | C9 | C10 | 111.4° | 109.5° |
| N2 | C9 | H6 | 109.0° | 109.5° |
| N2 | C9 | H7 | 109.0° | 109.5° |
| C9 | C10 | C11 | 110.5° | 109.5° |
| C10 | C9 | H6 | 109.0° | 109.5° |
| C10 | C9 | H7 | 109.0° | 109.4° |
| C9 | C10 | H8 | 109.2° | 109.5° |
| C9 | C10 | H9 | 109.2° | 109.4° |
| C10 | C11 | C12 | 113.3° | 109.5° |
| C11 | C10 | H8 | 109.2° | 109.5° |
| C11 | C10 | H9 | 109.2° | 109.5° |
| C10 | C11 | H10 | 108.5° | 109.5° |
| C10 | C11 | H11 | 108.5° | 109.5° |
| C11 | C12 | N3 | 112.3° | 109.6° |
| C11 | C12 | C13 | 113.2° | 109.6° |
| C12 | C11 | H10 | 108.5° | 109.5° |
| C12 | C11 | H11 | 108.5° | 109.5° |
| C11 | C12 | H12 | 106.8° | 109.6° |
| C12 | N3 | C16 | 111.0° | 111.1° |
| N3 | C12 | C13 | 108.9° | 108.5° |
| N3 | C12 | H12 | 107.9° | 109.8° |
| C12 | N3 | H13 | 109.1° | 111.0° |
| N3 | C16 | C15 | 115.0° | 109.9° |
| C16 | N3 | H13 | 109.1° | 111.0° |
| N3 | C16 | H15 | 108.1° | 109.4° |
| N3 | C16 | H16 | 108.1° | 109.4° |
| C12 | C13 | O2 | 122.0° | 121.0° |
| C12 | C13 | C14 | 117.8° | 118.0° |
| C13 | C12 | H12 | 107.4° | 109.6° |
| C16 | C15 | C14 | 111.3° | 109.1° |
| C15 | C16 | H15 | 108.1° | 109.4° |
| C15 | C16 | H16 | 108.1° | 109.4° |
| C16 | C15 | H19 | 109.0° | 109.5° |
| C16 | C15 | H20 | 109.0° | 109.5° |
| O2 | C13 | C14 | 120.1° | 121.0° |
| C13 | C14 | C15 | 109.5° | 108.1° |
| C13 | C14 | H17 | 109.5° | 109.7° |
| C13 | C14 | H18 | 109.5° | 109.7° |
| C15 | C14 | H17 | 109.5° | 109.8° |
| C15 | C14 | H18 | 109.5° | 109.8° |
| C14 | C15 | H19 | 109.0° | 109.5° |
| C14 | C15 | H20 | 109.0° | 109.6° |
| H6 | C9 | H7 | 109.5° | 109.5° |
| H8 | C10 | H9 | 109.5° | 109.4° |
| H10 | C11 | H11 | 109.4° | 109.5° |
| H15 | C16 | H16 | 109.5° | 109.3° |
| H17 | C14 | H18 | 109.5° | 109.7° |
| H19 | C15 | H20 | 109.5° | 109.6° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C3 | C2 | C1 | H2 | 180.0° | 180.0° |
| C2 | C3 | C4 | H3 | 180.0° | 179.9° |
| C3 | C2 | C1 | C6 | 1.4° | 0.0° |
| C2 | C3 | C4 | C5 | 0.3° | 0.2° |
| C3 | C2 | C1 | H1 | 178.6° | 179.7° |
| C2 | C3 | C4 | H5 | 179.7° | 179.9° |
| C1 | C2 | C3 | C4 | 0.7° | 0.0° |
| C2 | C1 | C6 | H1 | 180.0° | 179.8° |
| C2 | C1 | C6 | C5 | 1.6° | 0.2° |
| C2 | C1 | C6 | N1 | 179.4° | 179.8° |
| C1 | C2 | C3 | H3 | 179.3° | 180.0° |
| C3 | C4 | C5 | H5 | 180.0° | 179.7° |
| C3 | C4 | C5 | C6 | 0.5° | 0.4° |
| C3 | C4 | C5 | C8 | 179.9° | 180.0° |
| C4 | C3 | C2 | H2 | 179.2° | 180.0° |
| C1 | C6 | C5 | C4 | 1.1° | 0.5° |
| C1 | C6 | C5 | N1 | 177.8° | 180.0° |
| C1 | C6 | C5 | C8 | 179.5° | 180.0° |
| C1 | C6 | N1 | C7 | 179.3° | 180.0° |
| C6 | C1 | C2 | H2 | 178.6° | 180.0° |
| C4 | C5 | C6 | C8 | 179.4° | 179.5° |
| C4 | C5 | C6 | N1 | 178.9° | 179.5° |
| C4 | C5 | C8 | O1 | 0.9° | 0.5° |
| C4 | C5 | C8 | N2 | 179.4° | 179.6° |
| C5 | C4 | C3 | H3 | 179.7° | 179.7° |
| C5 | C6 | N1 | C7 | 1.5° | 0.0° |
| C6 | C5 | C8 | O1 | 179.7° | 180.0° |
| C6 | C5 | C8 | N2 | 1.2° | 0.0° |
| C5 | C6 | C1 | H1 | 178.4° | 180.0° |
| C6 | C5 | C4 | H5 | 179.5° | 179.8° |
| N1 | C6 | C5 | C8 | 1.7° | 0.0° |
| C6 | N1 | C7 | N2 | 0.8° | 0.1° |
| N1 | C6 | C1 | H1 | 0.6° | 0.0° |
| C6 | N1 | C7 | H4 | 179.2° | 179.9° |
| C5 | C8 | O1 | N2 | 178.4° | 179.9° |
| C5 | C8 | N2 | C7 | 0.6° | 0.0° |
| C5 | C8 | N2 | C9 | 178.3° | 180.0° |
| C8 | C5 | C4 | H5 | 0.1° | 0.3° |
| N1 | C7 | N2 | C8 | 0.4° | 0.0° |
| N1 | C7 | N2 | H4 | 180.0° | 179.9° |
| N1 | C7 | N2 | C9 | 178.1° | 179.9° |
| O1 | C8 | N2 | C7 | 179.0° | 179.9° |
| O1 | C8 | N2 | C9 | 3.2° | 0.1° |
| C8 | N2 | C7 | C9 | 177.8° | 180.0° |
| C8 | N2 | C9 | C10 | 86.0° | 90.1° |
| C8 | N2 | C7 | H4 | 179.6° | 179.9° |
| C8 | N2 | C9 | H6 | 153.7° | 29.9° |
| C8 | N2 | C9 | H7 | 34.3° | 149.9° |
| C7 | N2 | C9 | C10 | 91.9° | 89.9° |
| C7 | N2 | C9 | H6 | 28.4° | 150.0° |
| C7 | N2 | C9 | H7 | 147.9° | 30.0° |
| N2 | C9 | C10 | H6 | 120.3° | 120.0° |
| N2 | C9 | C10 | H7 | 120.3° | 120.0° |
| N2 | C9 | C10 | C11 | 153.7° | 180.0° |
| C9 | N2 | C7 | H4 | 1.8° | 0.1° |
| N2 | C9 | H6 | H7 | 119.1° | 120.0° |
| N2 | C9 | C10 | H8 | 33.5° | 59.9° |
| N2 | C9 | C10 | H9 | 86.2° | 60.0° |
| C9 | C10 | C11 | H8 | 120.2° | 120.1° |
| C9 | C10 | C11 | H9 | 120.1° | 119.9° |
| C9 | C10 | C11 | C12 | 163.9° | 180.0° |
| C10 | C9 | H6 | H7 | 119.1° | 119.9° |
| C9 | C10 | H8 | H9 | 119.5° | 119.9° |
| C9 | C10 | C11 | H10 | 43.4° | 60.0° |
| C9 | C10 | C11 | H11 | 75.5° | 60.1° |
| C10 | C11 | C12 | H10 | 120.6° | 120.0° |
| C10 | C11 | C12 | H11 | 120.6° | 120.0° |
| C10 | C11 | C12 | N3 | 58.3° | 66.0° |
| C10 | C11 | C12 | C13 | 65.6° | 175.0° |
| C11 | C10 | C9 | H6 | 86.0° | 59.9° |
| C11 | C10 | C9 | H7 | 33.4° | 60.0° |
| C11 | C10 | H8 | H9 | 119.5° | 120.0° |
| C10 | C11 | H10 | H11 | 118.2° | 120.0° |
| C10 | C11 | C12 | H12 | 176.4° | 54.6° |
| C11 | C12 | N3 | C13 | 126.3° | 119.7° |
| C11 | C12 | N3 | H12 | 117.4° | 120.5° |
| C11 | C12 | N3 | C16 | 174.1° | 175.9° |
| C11 | C12 | C13 | H12 | 117.6° | 120.4° |
| C11 | C12 | C13 | O2 | 27.5° | 10.0° |
| C11 | C12 | C13 | C14 | 156.2° | 170.0° |
| C12 | C11 | C10 | H8 | 75.9° | 59.9° |
| C12 | C11 | C10 | H9 | 43.8° | 60.0° |
| C12 | C11 | H10 | H11 | 118.3° | 120.0° |
| C11 | C12 | N3 | H13 | 53.9° | 60.0° |
| C12 | N3 | C16 | H13 | 120.2° | 124.1° |
| N3 | C12 | C13 | H12 | 116.6° | 119.9° |
| C12 | N3 | C16 | C15 | 29.6° | 65.4° |
| N3 | C12 | C13 | O2 | 153.3° | 129.7° |
| N3 | C12 | C13 | C14 | 30.4° | 50.3° |
| N3 | C12 | C11 | H10 | 178.9° | 54.0° |
| N3 | C12 | C11 | H11 | 62.2° | 174.0° |
| C12 | N3 | C16 | H15 | 91.2° | 54.8° |
| C12 | N3 | C16 | H16 | 150.4° | 174.4° |
| C16 | N3 | C12 | C13 | 59.6° | 56.2° |
| N3 | C16 | C15 | H15 | 120.8° | 120.1° |
| N3 | C16 | C15 | H16 | 120.8° | 120.2° |
| N3 | C16 | C15 | C14 | 30.4° | 62.9° |
| C16 | N3 | C12 | H12 | 56.7° | 63.6° |
| N3 | C16 | H15 | H16 | 117.5° | 119.7° |
| N3 | C16 | C15 | H19 | 89.9° | 177.2° |
| N3 | C16 | C15 | H20 | 150.7° | 57.1° |
| C12 | C13 | O2 | C14 | 176.2° | 180.0° |
| C12 | C13 | C14 | C15 | 28.3° | 49.1° |
| C13 | C12 | C11 | H10 | 55.0° | 65.0° |
| C13 | C12 | C11 | H11 | 173.8° | 55.0° |
| C13 | C12 | N3 | H13 | 179.8° | 179.7° |
| C12 | C13 | C14 | H17 | 91.7° | 168.8° |
| C12 | C13 | C14 | H18 | 148.3° | 70.6° |
| C16 | C15 | C14 | C13 | 59.2° | 52.5° |
| C16 | C15 | C14 | H19 | 120.3° | 119.9° |
| C16 | C15 | C14 | H20 | 120.3° | 119.9° |
| C15 | C16 | N3 | H13 | 149.9° | 170.6° |
| C15 | C16 | H15 | H16 | 117.5° | 119.8° |
| C16 | C15 | C14 | H17 | 60.8° | 172.1° |
| C16 | C15 | C14 | H18 | 179.2° | 67.2° |
| C16 | C15 | H19 | H20 | 119.1° | 120.1° |
| O2 | C13 | C14 | C15 | 148.1° | 130.9° |
| O2 | C13 | C12 | H12 | 90.1° | 110.4° |
| O2 | C13 | C14 | H17 | 91.9° | 11.2° |
| O2 | C13 | C14 | H18 | 28.1° | 109.4° |
| C13 | C14 | C15 | H17 | 120.0° | 119.7° |
| C13 | C14 | C15 | H18 | 120.0° | 119.7° |
| C14 | C13 | C12 | H12 | 86.2° | 69.7° |
| C13 | C14 | H17 | H18 | 120.0° | 120.6° |
| C13 | C14 | C15 | H19 | 61.1° | 172.3° |
| C13 | C14 | C15 | H20 | 179.5° | 67.4° |
| C14 | C15 | C16 | H15 | 151.2° | 57.3° |
| C14 | C15 | C16 | H16 | 90.4° | 177.0° |
| C15 | C14 | H17 | H18 | 120.0° | 120.7° |
| C14 | C15 | H19 | H20 | 119.2° | 120.2° |
| H1 | C1 | C2 | H2 | 1.4° | 0.2° |
| H2 | C2 | C3 | H3 | 0.8° | 0.1° |
| H3 | C3 | C4 | H5 | 0.3° | 0.0° |
| H6 | C9 | C10 | H8 | 153.8° | 180.0° |
| H6 | C9 | C10 | H9 | 34.1° | 60.0° |
| H7 | C9 | C10 | H8 | 86.7° | 60.1° |
| H7 | C9 | C10 | H9 | 153.6° | 180.0° |
| H8 | C10 | C11 | H10 | 163.5° | 180.0° |
| H8 | C10 | C11 | H11 | 44.7° | 60.0° |
| H9 | C10 | C11 | H10 | 76.8° | 60.0° |
| H9 | C10 | C11 | H11 | 164.4° | 180.0° |
| H10 | C11 | C12 | H12 | 63.0° | 174.6° |
| H11 | C11 | C12 | H12 | 55.9° | 65.4° |
| H12 | C12 | N3 | H13 | 63.5° | 60.5° |
| H13 | N3 | C16 | H15 | 29.0° | 69.3° |
| H13 | N3 | C16 | H16 | 89.4° | 50.4° |
| H15 | C16 | C15 | H19 | 30.9° | 62.6° |
| H15 | C16 | C15 | H20 | 88.5° | 177.2° |
| H16 | C16 | C15 | H19 | 149.3° | 57.1° |
| H16 | C16 | C15 | H20 | 29.9° | 63.1° |
| H17 | C14 | C15 | H19 | 178.9° | 68.0° |
| H17 | C14 | C15 | H20 | 59.4° | 52.2° |
| H18 | C14 | C15 | H19 | 58.9° | 52.7° |
| H18 | C14 | C15 | H20 | 60.5° | 172.9° |
