L87
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C7 | C8 | sing | 1.53Å | 1.53Å | |
| C7 | C6 | sing | 1.53Å | 1.53Å | |
| C9 | C8 | sing | 1.53Å | 1.52Å | |
| C6 | N3 | sing | 1.46Å | 1.47Å | |
| C14 | C15 | doub | 1.38Å | 1.39Å | Aromatic |
| C14 | C13 | sing | 1.38Å | 1.39Å | Aromatic |
| C18 | N5 | sing | 1.47Å | 1.47Å | |
| N1 | C1 | doub | 1.32Å | 1.40Å | Aromatic |
| N1 | C2 | sing | 1.33Å | 1.38Å | Aromatic |
| N3 | C1 | sing | 1.37Å | 1.37Å | Aromatic |
| N3 | C5 | sing | 1.39Å | 1.36Å | Aromatic |
| C15 | C10 | sing | 1.40Å | 1.39Å | Aromatic |
| C13 | C12 | doub | 1.38Å | 1.39Å | Aromatic |
| C1 | N2 | sing | 1.36Å | 1.33Å | Aromatic |
| C10 | C5 | sing | 1.48Å | 1.50Å | |
| C10 | C11 | doub | 1.39Å | 1.40Å | Aromatic |
| C12 | C11 | sing | 1.38Å | 1.40Å | Aromatic |
| C5 | C4 | doub | 1.34Å | 1.43Å | Aromatic |
| C2 | N5 | sing | 1.39Å | 1.33Å | |
| C2 | C3 | doub | 1.39Å | 1.40Å | Aromatic |
| N5 | C17 | sing | 1.35Å | 1.34Å | |
| C11 | C26 | sing | 1.51Å | 1.51Å | |
| N2 | C3 | sing | 1.39Å | 1.38Å | Aromatic |
| N2 | C4 | sing | 1.38Å | 1.40Å | Aromatic |
| C3 | C16 | sing | 1.40Å | 1.40Å | |
| C17 | O2 | doub | 1.22Å | 1.26Å | |
| C17 | N4 | sing | 1.34Å | 1.36Å | |
| C16 | N4 | sing | 1.35Å | 1.36Å | |
| C16 | O3 | doub | 1.22Å | 1.24Å | |
| N4 | H1 | sing | 0.97Å | 1.00Å | |
| C18 | H2 | sing | 1.09Å | 1.10Å | |
| C18 | H3 | sing | 1.09Å | 1.10Å | |
| C18 | H4 | sing | 1.09Å | 1.10Å | |
| C6 | H5 | sing | 1.09Å | 1.10Å | |
| C6 | H6 | sing | 1.09Å | 1.10Å | |
| C7 | H7 | sing | 1.09Å | 1.10Å | |
| C7 | H8 | sing | 1.09Å | 1.10Å | |
| C8 | H9 | sing | 1.09Å | 1.10Å | |
| C8 | H10 | sing | 1.09Å | 1.10Å | |
| C9 | H11 | sing | 1.09Å | 1.10Å | |
| C9 | H12 | sing | 1.09Å | 1.10Å | |
| C9 | H13 | sing | 1.09Å | 1.10Å | |
| C4 | H14 | sing | 1.08Å | 1.08Å | |
| C26 | H15 | sing | 1.09Å | 1.10Å | |
| C26 | H16 | sing | 1.09Å | 1.10Å | |
| C26 | H17 | sing | 1.09Å | 1.10Å | |
| C12 | H18 | sing | 1.08Å | 1.08Å | |
| C13 | H19 | sing | 1.08Å | 1.08Å | |
| C14 | H20 | sing | 1.08Å | 1.08Å | |
| C15 | H21 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C8 | C7 | C6 | 112.6° | 109.5° |
| C7 | C8 | C9 | 110.4° | 109.5° |
| C8 | C7 | H7 | 108.7° | 109.5° |
| C8 | C7 | H8 | 108.7° | 109.5° |
| C7 | C8 | H9 | 109.3° | 109.4° |
| C7 | C8 | H10 | 109.3° | 109.5° |
| C7 | C6 | N3 | 110.6° | 109.5° |
| C7 | C6 | H5 | 109.2° | 109.5° |
| C7 | C6 | H6 | 109.2° | 109.5° |
| C6 | C7 | H7 | 108.7° | 109.5° |
| C6 | C7 | H8 | 108.6° | 109.5° |
| C9 | C8 | H9 | 109.2° | 109.4° |
| C9 | C8 | H10 | 109.2° | 109.5° |
| C8 | C9 | H11 | 109.5° | 109.5° |
| C8 | C9 | H12 | 109.5° | 109.5° |
| C8 | C9 | H13 | 109.5° | 109.5° |
| C6 | N3 | C1 | 117.9° | 126.1° |
| C6 | N3 | C5 | 135.3° | 126.2° |
| N3 | C6 | H5 | 109.2° | 109.5° |
| N3 | C6 | H6 | 109.2° | 109.5° |
| C15 | C14 | C13 | 120.2° | 120.1° |
| C14 | C15 | C10 | 120.1° | 119.9° |
| C15 | C14 | H20 | 119.9° | 120.0° |
| C14 | C15 | H21 | 119.9° | 120.1° |
| C14 | C13 | C12 | 119.9° | 120.3° |
| C14 | C13 | H19 | 120.0° | 119.9° |
| C13 | C14 | H20 | 119.9° | 119.9° |
| C18 | N5 | C2 | 119.6° | 120.0° |
| C18 | N5 | C17 | 121.3° | 120.0° |
| N5 | C18 | H2 | 109.5° | 109.5° |
| N5 | C18 | H3 | 109.5° | 109.5° |
| N5 | C18 | H4 | 109.5° | 109.5° |
| C1 | N1 | C2 | 101.0° | 110.0° |
| N1 | C1 | N3 | 135.8° | 143.2° |
| N1 | C1 | N2 | 115.1° | 109.2° |
| N1 | C2 | N5 | 126.7° | 133.6° |
| N1 | C2 | C3 | 111.3° | 107.6° |
| C1 | N3 | C5 | 106.7° | 107.8° |
| N3 | C1 | N2 | 109.1° | 107.6° |
| N3 | C5 | C10 | 119.1° | 126.0° |
| N3 | C5 | C4 | 110.4° | 108.0° |
| C15 | C10 | C5 | 118.8° | 120.2° |
| C15 | C10 | C11 | 119.9° | 119.7° |
| C10 | C15 | H21 | 120.0° | 120.1° |
| C13 | C12 | C11 | 120.0° | 120.1° |
| C13 | C12 | H18 | 120.0° | 119.9° |
| C12 | C13 | H19 | 120.1° | 119.8° |
| C1 | N2 | C3 | 105.5° | 106.9° |
| C1 | N2 | C4 | 111.5° | 108.4° |
| C5 | C10 | C11 | 121.3° | 120.1° |
| C10 | C5 | C4 | 130.5° | 126.0° |
| C10 | C11 | C12 | 120.0° | 119.9° |
| C10 | C11 | C26 | 121.4° | 120.1° |
| C12 | C11 | C26 | 118.5° | 120.1° |
| C11 | C12 | H18 | 120.0° | 120.0° |
| C5 | C4 | N2 | 102.3° | 108.2° |
| C5 | C4 | H14 | 128.9° | 125.9° |
| N5 | C2 | C3 | 121.9° | 118.7° |
| C2 | N5 | C17 | 119.1° | 120.0° |
| C2 | C3 | N2 | 107.1° | 106.3° |
| C2 | C3 | C16 | 118.7° | 119.2° |
| N5 | C17 | O2 | 119.1° | 119.2° |
| N5 | C17 | N4 | 121.0° | 121.6° |
| C11 | C26 | H15 | 109.5° | 109.5° |
| C11 | C26 | H16 | 109.5° | 109.5° |
| C11 | C26 | H17 | 109.4° | 109.5° |
| C3 | N2 | C4 | 143.0° | 144.7° |
| N2 | C3 | C16 | 134.3° | 134.5° |
| N2 | C4 | H14 | 128.9° | 125.9° |
| C3 | C16 | N4 | 117.4° | 119.4° |
| C3 | C16 | O3 | 123.3° | 120.3° |
| O2 | C17 | N4 | 119.9° | 119.2° |
| C17 | N4 | C16 | 122.0° | 121.0° |
| C17 | N4 | H1 | 119.0° | 119.5° |
| N4 | C16 | O3 | 119.3° | 120.3° |
| C16 | N4 | H1 | 119.0° | 119.5° |
| H2 | C18 | H3 | 109.4° | 109.5° |
| H2 | C18 | H4 | 109.4° | 109.5° |
| H3 | C18 | H4 | 109.5° | 109.5° |
| H5 | C6 | H6 | 109.4° | 109.4° |
| H7 | C7 | H8 | 109.5° | 109.5° |
| H9 | C8 | H10 | 109.4° | 109.5° |
| H11 | C9 | H12 | 109.5° | 109.5° |
| H11 | C9 | H13 | 109.5° | 109.5° |
| H12 | C9 | H13 | 109.4° | 109.4° |
| H15 | C26 | H16 | 109.5° | 109.5° |
| H15 | C26 | H17 | 109.5° | 109.4° |
| H16 | C26 | H17 | 109.5° | 109.4° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C8 | C7 | C6 | H7 | 120.5° | 120.0° |
| C8 | C7 | C6 | H8 | 120.5° | 120.0° |
| C7 | C8 | C9 | H9 | 120.1° | 119.9° |
| C7 | C8 | C9 | H10 | 120.2° | 120.0° |
| C8 | C7 | C6 | N3 | 54.8° | 180.0° |
| C8 | C7 | C6 | H5 | 175.0° | 60.0° |
| C8 | C7 | C6 | H6 | 65.4° | 60.0° |
| C8 | C7 | H7 | H8 | 118.6° | 120.0° |
| C7 | C8 | H9 | H10 | 119.6° | 120.0° |
| C7 | C8 | C9 | H11 | 180.0° | 180.0° |
| C7 | C8 | C9 | H12 | 60.0° | 60.0° |
| C7 | C8 | C9 | H13 | 60.0° | 60.0° |
| C6 | C7 | C8 | C9 | 176.0° | 180.0° |
| C7 | C6 | N3 | H5 | 120.2° | 120.0° |
| C7 | C6 | N3 | H6 | 120.2° | 120.0° |
| C7 | C6 | N3 | C1 | 67.7° | 89.8° |
| C7 | C6 | N3 | C5 | 115.6° | 90.1° |
| C7 | C6 | H5 | H6 | 119.5° | 120.0° |
| C6 | C7 | H7 | H8 | 118.5° | 120.0° |
| C6 | C7 | C8 | H9 | 55.9° | 60.1° |
| C6 | C7 | C8 | H10 | 63.8° | 60.0° |
| C9 | C8 | C7 | H7 | 55.6° | 60.0° |
| C9 | C8 | C7 | H8 | 63.5° | 60.0° |
| C9 | C8 | H9 | H10 | 119.6° | 120.0° |
| C8 | C9 | H11 | H12 | 120.0° | 120.0° |
| C8 | C9 | H11 | H13 | 120.0° | 120.0° |
| C8 | C9 | H12 | H13 | 120.0° | 120.0° |
| C6 | N3 | C1 | N1 | 2.7° | 0.1° |
| C6 | N3 | C1 | C5 | 177.6° | 179.9° |
| C6 | N3 | C1 | N2 | 178.8° | 179.9° |
| C6 | N3 | C5 | C10 | 1.8° | 0.1° |
| C6 | N3 | C5 | C4 | 178.8° | 180.0° |
| N3 | C6 | H5 | H6 | 119.5° | 120.0° |
| N3 | C6 | C7 | H7 | 65.7° | 60.0° |
| N3 | C6 | C7 | H8 | 175.3° | 60.0° |
| C15 | C14 | C13 | H20 | 180.0° | 179.5° |
| C14 | C15 | C10 | H21 | 180.0° | 179.5° |
| C15 | C14 | C13 | C12 | 0.5° | 0.3° |
| C14 | C15 | C10 | C5 | 178.2° | 179.7° |
| C14 | C15 | C10 | C11 | 1.1° | 0.6° |
| C15 | C14 | C13 | H19 | 179.5° | 179.7° |
| C13 | C14 | C15 | C10 | 0.3° | 0.6° |
| C14 | C13 | C12 | H19 | 180.0° | 179.9° |
| C14 | C13 | C12 | C11 | 0.4° | 0.1° |
| C14 | C13 | C12 | H18 | 179.6° | 180.0° |
| C13 | C14 | C15 | H21 | 179.7° | 179.9° |
| C18 | N5 | C2 | N1 | 0.2° | 0.1° |
| C18 | N5 | C2 | C17 | 180.0° | 179.9° |
| C18 | N5 | C2 | C3 | 179.9° | 180.0° |
| C18 | N5 | C17 | O2 | 0.1° | 0.1° |
| C18 | N5 | C17 | N4 | 179.9° | 179.8° |
| N5 | C18 | H2 | H3 | 120.0° | 120.0° |
| N5 | C18 | H2 | H4 | 120.0° | 120.0° |
| N5 | C18 | H3 | H4 | 120.0° | 120.0° |
| N1 | C1 | N3 | N2 | 178.4° | 179.9° |
| N1 | C1 | N3 | C5 | 179.7° | 180.0° |
| C1 | N1 | C2 | N5 | 179.7° | 180.0° |
| C1 | N1 | C2 | C3 | 0.2° | 0.1° |
| N1 | C1 | N2 | C3 | 0.4° | 0.0° |
| N1 | C1 | N2 | C4 | 178.9° | 179.9° |
| C2 | N1 | C1 | N3 | 178.2° | 180.0° |
| C2 | N1 | C1 | N2 | 0.1° | 0.0° |
| N1 | C2 | N5 | C3 | 179.9° | 179.9° |
| N1 | C2 | N5 | C17 | 179.9° | 180.0° |
| N1 | C2 | C3 | N2 | 0.5° | 0.1° |
| N1 | C2 | C3 | C16 | 179.9° | 179.8° |
| C1 | N3 | C5 | C10 | 178.7° | 180.0° |
| C1 | N3 | C5 | C4 | 1.9° | 0.1° |
| N3 | C1 | N2 | C3 | 178.4° | 179.9° |
| N3 | C1 | N2 | C4 | 0.2° | 0.0° |
| C1 | N3 | C6 | H5 | 52.4° | 150.2° |
| C1 | N3 | C6 | H6 | 172.1° | 30.3° |
| N3 | C5 | C10 | C15 | 60.5° | 65.5° |
| C5 | N3 | C1 | N2 | 1.3° | 0.0° |
| N3 | C5 | C10 | C4 | 179.2° | 179.9° |
| N3 | C5 | C10 | C11 | 116.5° | 114.8° |
| N3 | C5 | C4 | N2 | 1.7° | 0.1° |
| C5 | N3 | C6 | H5 | 124.2° | 29.9° |
| C5 | N3 | C6 | H6 | 4.6° | 149.9° |
| N3 | C5 | C4 | H14 | 178.2° | 180.0° |
| C15 | C10 | C5 | C11 | 177.0° | 179.7° |
| C15 | C10 | C11 | C12 | 1.2° | 0.3° |
| C15 | C10 | C5 | C4 | 118.8° | 114.4° |
| C15 | C10 | C11 | C26 | 179.7° | 179.7° |
| C10 | C15 | C14 | H20 | 179.7° | 179.9° |
| C13 | C12 | C11 | C10 | 0.4° | 0.0° |
| C13 | C12 | C11 | H18 | 180.0° | 179.9° |
| C13 | C12 | C11 | C26 | 179.6° | 179.9° |
| C12 | C13 | C14 | H20 | 179.5° | 179.8° |
| C1 | N2 | C4 | C5 | 0.9° | 0.1° |
| C1 | N2 | C3 | C2 | 0.5° | 0.1° |
| C1 | N2 | C3 | C4 | 177.8° | 179.8° |
| C1 | N2 | C3 | C16 | 179.8° | 179.8° |
| C1 | N2 | C4 | H14 | 179.0° | 179.9° |
| C5 | C10 | C11 | C12 | 178.1° | 180.0° |
| C5 | C10 | C11 | C26 | 2.7° | 0.0° |
| C10 | C5 | C4 | N2 | 179.0° | 180.0° |
| C10 | C5 | C4 | H14 | 1.1° | 0.2° |
| C5 | C10 | C15 | H21 | 1.9° | 0.3° |
| C10 | C11 | C12 | C26 | 179.1° | 180.0° |
| C11 | C10 | C5 | C4 | 64.3° | 65.3° |
| C10 | C11 | C26 | H15 | 90.5° | 84.7° |
| C10 | C11 | C26 | H16 | 149.5° | 155.3° |
| C10 | C11 | C26 | H17 | 29.6° | 35.3° |
| C10 | C11 | C12 | H18 | 179.6° | 180.0° |
| C11 | C10 | C15 | H21 | 178.9° | 180.0° |
| C12 | C11 | C26 | H15 | 90.4° | 95.2° |
| C12 | C11 | C26 | H16 | 29.6° | 24.8° |
| C12 | C11 | C26 | H17 | 149.6° | 144.8° |
| C11 | C12 | C13 | H19 | 179.6° | 180.0° |
| C5 | C4 | N2 | C3 | 178.6° | 179.9° |
| C5 | C4 | N2 | H14 | 180.0° | 179.8° |
| N5 | C2 | C3 | N2 | 179.4° | 180.0° |
| N5 | C2 | C3 | C16 | 0.0° | 0.1° |
| C2 | N5 | C17 | O2 | 179.9° | 180.0° |
| C2 | N5 | C17 | N4 | 0.1° | 0.3° |
| C2 | N5 | C18 | H2 | 180.0° | 180.0° |
| C2 | N5 | C18 | H3 | 60.0° | 60.0° |
| C2 | N5 | C18 | H4 | 60.0° | 60.1° |
| C3 | C2 | N5 | C17 | 0.1° | 0.1° |
| C2 | C3 | N2 | C16 | 179.3° | 179.9° |
| C2 | C3 | N2 | C4 | 178.3° | 179.9° |
| C2 | C3 | C16 | N4 | 0.2° | 0.1° |
| C2 | C3 | C16 | O3 | 179.8° | 179.9° |
| N5 | C17 | O2 | N4 | 179.8° | 179.6° |
| N5 | C17 | N4 | C16 | 0.2° | 0.4° |
| N5 | C17 | N4 | H1 | 179.8° | 179.7° |
| C17 | N5 | C18 | H2 | 0.0° | 0.1° |
| C17 | N5 | C18 | H3 | 120.0° | 119.9° |
| C17 | N5 | C18 | H4 | 120.0° | 120.0° |
| C11 | C26 | H15 | H16 | 120.0° | 120.0° |
| C11 | C26 | H15 | H17 | 120.0° | 120.0° |
| C11 | C26 | H16 | H17 | 120.0° | 120.0° |
| C26 | C11 | C12 | H18 | 0.4° | 0.0° |
| N2 | C3 | C16 | N4 | 179.1° | 179.9° |
| N2 | C3 | C16 | O3 | 1.0° | 0.2° |
| C3 | N2 | C4 | H14 | 1.4° | 0.3° |
| C4 | N2 | C3 | C16 | 2.4° | 0.0° |
| C3 | C16 | N4 | C17 | 0.3° | 0.2° |
| C3 | C16 | N4 | O3 | 179.9° | 179.9° |
| C3 | C16 | N4 | H1 | 179.7° | 179.9° |
| O2 | C17 | N4 | C16 | 179.9° | 180.0° |
| O2 | C17 | N4 | H1 | 0.1° | 0.1° |
| C17 | N4 | C16 | H1 | 180.0° | 179.9° |
| C17 | N4 | C16 | O3 | 179.6° | 179.7° |
| O3 | C16 | N4 | H1 | 0.3° | 0.2° |
| H2 | C18 | H3 | H4 | 119.9° | 120.0° |
| H5 | C6 | C7 | H7 | 54.5° | 180.0° |
| H5 | C6 | C7 | H8 | 64.5° | 60.0° |
| H6 | C6 | C7 | H7 | 174.1° | 60.0° |
| H6 | C6 | C7 | H8 | 55.1° | 180.0° |
| H7 | C7 | C8 | H9 | 64.6° | 180.0° |
| H7 | C7 | C8 | H10 | 175.7° | 60.0° |
| H8 | C7 | C8 | H9 | 176.3° | 59.9° |
| H8 | C7 | C8 | H10 | 56.6° | 180.0° |
| H9 | C8 | C9 | H11 | 59.9° | 60.0° |
| H9 | C8 | C9 | H12 | 179.9° | 179.9° |
| H9 | C8 | C9 | H13 | 60.2° | 60.0° |
| H10 | C8 | C9 | H11 | 59.8° | 60.0° |
| H10 | C8 | C9 | H12 | 60.2° | 60.0° |
| H10 | C8 | C9 | H13 | 179.8° | 180.0° |
| H11 | C9 | H12 | H13 | 120.0° | 120.0° |
| H15 | C26 | H16 | H17 | 120.0° | 120.0° |
| H18 | C12 | C13 | H19 | 0.4° | 0.1° |
| H19 | C13 | C14 | H20 | 0.4° | 0.3° |
| H20 | C14 | C15 | H21 | 0.3° | 0.5° |
