SRJ
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C4 | C5 | sing | 1.53Å | 1.50Å | |
| C4 | C3 | sing | 1.53Å | 1.52Å | |
| C10 | C11 | sing | 1.53Å | 1.54Å | |
| C10 | C9 | sing | 1.53Å | 1.55Å | |
| C2 | C3 | sing | 1.53Å | 1.52Å | |
| C2 | N | sing | 1.47Å | 1.50Å | |
| O1 | C9 | sing | 1.43Å | 1.39Å | |
| C11 | C6 | sing | 1.53Å | 1.54Å | |
| C14 | C13 | doub | 1.38Å | 1.39Å | Aromatic |
| C14 | C15 | sing | 1.38Å | 1.40Å | Aromatic |
| C5 | C3 | sing | 1.53Å | 1.52Å | |
| C13 | C12 | sing | 1.38Å | 1.39Å | Aromatic |
| C1 | C9 | sing | 1.53Å | 1.57Å | |
| C1 | N | sing | 1.47Å | 1.51Å | |
| C1 | C | sing | 1.53Å | 1.57Å | |
| C9 | C8 | sing | 1.53Å | 1.54Å | |
| O | C | sing | 1.43Å | 1.41Å | |
| N | C6 | sing | 1.47Å | 1.50Å | |
| C15 | C16 | doub | 1.38Å | 1.39Å | Aromatic |
| C12 | C | sing | 1.51Å | 1.53Å | |
| C12 | C17 | doub | 1.38Å | 1.41Å | Aromatic |
| C6 | C7 | sing | 1.53Å | 1.54Å | |
| C8 | C7 | sing | 1.53Å | 1.54Å | |
| C16 | C17 | sing | 1.38Å | 1.41Å | Aromatic |
| C4 | H1 | sing | 1.09Å | 1.10Å | |
| C4 | H2 | sing | 1.09Å | 1.10Å | |
| C5 | H3 | sing | 1.09Å | 1.10Å | |
| C5 | H4 | sing | 1.09Å | 1.10Å | |
| C6 | H5 | sing | 1.09Å | 1.10Å | |
| C7 | H6 | sing | 1.09Å | 1.10Å | |
| C7 | H7 | sing | 1.09Å | 1.10Å | |
| C8 | H8 | sing | 1.09Å | 1.10Å | |
| C8 | H9 | sing | 1.09Å | 1.10Å | |
| C10 | H10 | sing | 1.09Å | 1.10Å | |
| C10 | H11 | sing | 1.09Å | 1.10Å | |
| C13 | H12 | sing | 1.08Å | 1.08Å | |
| C15 | H13 | sing | 1.08Å | 1.08Å | |
| C17 | H14 | sing | 1.08Å | 1.08Å | |
| C | H16 | sing | 1.09Å | 1.10Å | |
| O | H17 | sing | 0.97Å | 0.95Å | |
| C1 | H18 | sing | 1.09Å | 1.10Å | |
| C11 | H19 | sing | 1.09Å | 1.10Å | |
| C11 | H20 | sing | 1.09Å | 1.10Å | |
| C14 | H21 | sing | 1.08Å | 1.08Å | |
| C16 | H22 | sing | 1.08Å | 1.08Å | |
| C2 | H23 | sing | 1.09Å | 1.10Å | |
| C2 | H24 | sing | 1.09Å | 1.10Å | |
| C3 | H25 | sing | 1.09Å | 1.10Å | |
| O1 | H26 | sing | 0.97Å | 0.95Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C5 | C4 | C3 | 60.6° | 60.0° |
| C4 | C5 | C3 | 60.1° | 60.0° |
| C5 | C4 | H1 | 119.9° | 117.5° |
| C5 | C4 | H2 | 119.9° | 117.5° |
| C4 | C5 | H3 | 120.0° | 117.5° |
| C4 | C5 | H4 | 120.0° | 117.5° |
| C4 | C3 | C2 | 116.6° | 117.5° |
| C4 | C3 | C5 | 59.3° | 60.0° |
| C3 | C4 | H1 | 119.9° | 117.5° |
| C3 | C4 | H2 | 119.9° | 117.5° |
| C4 | C3 | H25 | 116.4° | 117.5° |
| C11 | C10 | C9 | 109.7° | 108.9° |
| C10 | C11 | C6 | 109.4° | 109.2° |
| C11 | C10 | H10 | 109.4° | 109.6° |
| C11 | C10 | H11 | 109.4° | 109.6° |
| C10 | C11 | H19 | 109.5° | 109.5° |
| C10 | C11 | H20 | 109.5° | 109.6° |
| C10 | C9 | O1 | 110.4° | 109.7° |
| C10 | C9 | C1 | 107.5° | 109.0° |
| C10 | C9 | C8 | 108.4° | 109.1° |
| C9 | C10 | H10 | 109.4° | 109.6° |
| C9 | C10 | H11 | 109.4° | 109.5° |
| C3 | C2 | N | 111.5° | 109.5° |
| C2 | C3 | C5 | 120.0° | 117.5° |
| C3 | C2 | H23 | 109.0° | 109.5° |
| C3 | C2 | H24 | 109.0° | 109.5° |
| C2 | C3 | H25 | 116.2° | 115.5° |
| C2 | N | C1 | 111.3° | 111.0° |
| C2 | N | C6 | 112.0° | 111.0° |
| N | C2 | H23 | 109.0° | 109.5° |
| N | C2 | H24 | 108.9° | 109.4° |
| O1 | C9 | C1 | 114.2° | 109.6° |
| O1 | C9 | C8 | 106.0° | 110.3° |
| C9 | O1 | H26 | 109.5° | 113.9° |
| C11 | C6 | N | 111.1° | 109.5° |
| C11 | C6 | C7 | 108.6° | 109.5° |
| C11 | C6 | H5 | 109.4° | 109.4° |
| C6 | C11 | H19 | 109.5° | 109.5° |
| C6 | C11 | H20 | 109.5° | 109.5° |
| C13 | C14 | C15 | 121.0° | 120.0° |
| C14 | C13 | C12 | 119.9° | 120.0° |
| C14 | C13 | H12 | 120.1° | 120.0° |
| C13 | C14 | H21 | 119.5° | 120.0° |
| C14 | C15 | C16 | 120.0° | 120.0° |
| C14 | C15 | H13 | 120.0° | 120.0° |
| C15 | C14 | H21 | 119.5° | 120.0° |
| C3 | C5 | H3 | 120.0° | 117.4° |
| C3 | C5 | H4 | 120.0° | 117.6° |
| C5 | C3 | H25 | 116.3° | 117.5° |
| C13 | C12 | C | 120.1° | 120.0° |
| C13 | C12 | C17 | 119.5° | 120.1° |
| C12 | C13 | H12 | 120.1° | 120.0° |
| C9 | C1 | N | 109.1° | 109.9° |
| C9 | C1 | C | 111.8° | 109.4° |
| C1 | C9 | C8 | 110.4° | 109.2° |
| C9 | C1 | H18 | 109.1° | 109.4° |
| N | C1 | C | 108.2° | 109.3° |
| C1 | N | C6 | 111.5° | 111.7° |
| N | C1 | H18 | 109.8° | 109.5° |
| C1 | C | O | 104.8° | 109.5° |
| C1 | C | C12 | 112.7° | 109.5° |
| C1 | C | H16 | 108.8° | 109.5° |
| C | C1 | H18 | 109.0° | 109.4° |
| C9 | C8 | C7 | 109.4° | 108.9° |
| C9 | C8 | H8 | 109.5° | 109.6° |
| C9 | C8 | H9 | 109.5° | 109.6° |
| O | C | C12 | 109.9° | 109.4° |
| O | C | H16 | 111.1° | 109.5° |
| C | O | H17 | 109.5° | 114.0° |
| N | C6 | C7 | 108.3° | 109.6° |
| N | C6 | H5 | 110.0° | 109.4° |
| C15 | C16 | C17 | 119.2° | 120.0° |
| C16 | C15 | H13 | 120.0° | 120.0° |
| C15 | C16 | H22 | 120.4° | 119.9° |
| C | C12 | C17 | 120.5° | 120.0° |
| C12 | C | H16 | 109.4° | 109.5° |
| C12 | C17 | C16 | 120.6° | 120.0° |
| C12 | C17 | H14 | 119.7° | 120.0° |
| C6 | C7 | C8 | 109.8° | 109.2° |
| C7 | C6 | H5 | 109.4° | 109.5° |
| C6 | C7 | H6 | 109.4° | 109.5° |
| C6 | C7 | H7 | 109.4° | 109.5° |
| C8 | C7 | H6 | 109.4° | 109.5° |
| C8 | C7 | H7 | 109.4° | 109.6° |
| C7 | C8 | H8 | 109.5° | 109.6° |
| C7 | C8 | H9 | 109.5° | 109.5° |
| C16 | C17 | H14 | 119.7° | 120.0° |
| C17 | C16 | H22 | 120.4° | 120.0° |
| H1 | C4 | H2 | 109.4° | 115.6° |
| H3 | C5 | H4 | 109.5° | 115.6° |
| H6 | C7 | H7 | 109.5° | 109.5° |
| H8 | C8 | H9 | 109.5° | 109.5° |
| H10 | C10 | H11 | 109.5° | 109.6° |
| H19 | C11 | H20 | 109.5° | 109.5° |
| H23 | C2 | H24 | 109.4° | 109.4° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C5 | C4 | C3 | H1 | 109.6° | 107.5° |
| C5 | C4 | C3 | H2 | 109.7° | 107.5° |
| C4 | C5 | C3 | C2 | 105.0° | 107.5° |
| C4 | C5 | C3 | H3 | 109.5° | 107.5° |
| C4 | C5 | C3 | H4 | 109.5° | 107.5° |
| C5 | C4 | H1 | H2 | 144.4° | 145.7° |
| C4 | C5 | H3 | H4 | 144.7° | 145.7° |
| C5 | C4 | C3 | H25 | 106.2° | 107.5° |
| C4 | C3 | C2 | H25 | 143.2° | 145.7° |
| C4 | C3 | C2 | N | 168.6° | 175.0° |
| C3 | C4 | H1 | H2 | 144.4° | 145.7° |
| C4 | C3 | C2 | H23 | 48.3° | 55.0° |
| C4 | C3 | C2 | H24 | 71.1° | 65.0° |
| C11 | C10 | C9 | H10 | 120.0° | 119.9° |
| C11 | C10 | C9 | H11 | 120.0° | 119.8° |
| C11 | C10 | C9 | O1 | 172.7° | 178.0° |
| C10 | C11 | C6 | H19 | 120.0° | 119.9° |
| C10 | C11 | C6 | H20 | 120.0° | 120.0° |
| C11 | C10 | C9 | C1 | 62.3° | 58.0° |
| C11 | C10 | C9 | C8 | 57.0° | 61.2° |
| C10 | C11 | C6 | N | 55.7° | 59.5° |
| C10 | C11 | C6 | C7 | 63.4° | 60.6° |
| C10 | C11 | C6 | H5 | 177.3° | 179.5° |
| C11 | C10 | H10 | H11 | 119.9° | 120.3° |
| C10 | C11 | H19 | H20 | 120.1° | 120.2° |
| C10 | C9 | O1 | C1 | 121.2° | 119.6° |
| C10 | C9 | O1 | C8 | 117.1° | 120.1° |
| C9 | C10 | C11 | C6 | 5.2° | 0.2° |
| C10 | C9 | C1 | C8 | 118.0° | 119.0° |
| C10 | C9 | C1 | N | 60.0° | 59.5° |
| C10 | C9 | C1 | C | 179.6° | 179.5° |
| C10 | C9 | C8 | C7 | 62.9° | 61.5° |
| C10 | C9 | C8 | H8 | 57.1° | 178.6° |
| C10 | C9 | C8 | H9 | 177.1° | 58.3° |
| C9 | C10 | H10 | H11 | 119.9° | 120.2° |
| C10 | C9 | C1 | H18 | 59.9° | 60.7° |
| C9 | C10 | C11 | H19 | 125.1° | 120.1° |
| C9 | C10 | C11 | H20 | 114.8° | 119.8° |
| C10 | C9 | O1 | H26 | 180.0° | 60.0° |
| C3 | C2 | N | H23 | 120.3° | 120.0° |
| C3 | C2 | N | H24 | 120.3° | 120.0° |
| C2 | C3 | C5 | H25 | 148.6° | 145.0° |
| C3 | C2 | N | C1 | 169.3° | 169.1° |
| C3 | C2 | N | C6 | 65.1° | 66.0° |
| C2 | C3 | C4 | H1 | 1.0° | 0.0° |
| C2 | C3 | C4 | H2 | 139.7° | 145.0° |
| C2 | C3 | C5 | H3 | 145.5° | 145.1° |
| C2 | C3 | C5 | H4 | 4.5° | 0.0° |
| C3 | C2 | H23 | H24 | 119.1° | 120.0° |
| C2 | N | C6 | C11 | 66.8° | 64.4° |
| N | C2 | C3 | C5 | 100.4° | 116.4° |
| C2 | N | C1 | C9 | 126.4° | 124.4° |
| C2 | N | C1 | C6 | 125.9° | 124.5° |
| C2 | N | C1 | C | 111.9° | 115.6° |
| C2 | N | C6 | C7 | 174.0° | 175.6° |
| C2 | N | C6 | H5 | 54.5° | 55.6° |
| C2 | N | C1 | H18 | 6.9° | 4.2° |
| N | C2 | H23 | H24 | 119.0° | 120.0° |
| N | C2 | C3 | H25 | 48.2° | 29.3° |
| O1 | C9 | C1 | C8 | 119.2° | 120.9° |
| O1 | C9 | C1 | N | 177.2° | 179.6° |
| O1 | C9 | C1 | C | 57.7° | 60.4° |
| O1 | C9 | C8 | C7 | 178.6° | 178.0° |
| O1 | C9 | C8 | H8 | 61.3° | 58.1° |
| O1 | C9 | C8 | H9 | 58.6° | 62.2° |
| O1 | C9 | C10 | H10 | 52.6° | 62.2° |
| O1 | C9 | C10 | H11 | 67.3° | 58.1° |
| O1 | C9 | C1 | H18 | 62.9° | 59.3° |
| C11 | C6 | N | C1 | 58.7° | 60.1° |
| C11 | C6 | N | C7 | 119.2° | 120.0° |
| C11 | C6 | N | H5 | 121.3° | 119.9° |
| C11 | C6 | C7 | H5 | 119.3° | 120.0° |
| C11 | C6 | C7 | C8 | 57.5° | 60.2° |
| C11 | C6 | C7 | H6 | 177.6° | 179.9° |
| C11 | C6 | C7 | H7 | 62.5° | 59.8° |
| C6 | C11 | C10 | H10 | 125.2° | 119.7° |
| C6 | C11 | C10 | H11 | 114.9° | 120.0° |
| C6 | C11 | H19 | H20 | 120.0° | 120.1° |
| C13 | C14 | C15 | H21 | 180.0° | 180.0° |
| C14 | C13 | C12 | H12 | 180.0° | 179.7° |
| C13 | C14 | C15 | C16 | 0.1° | 0.0° |
| C14 | C13 | C12 | C | 177.9° | 179.7° |
| C14 | C13 | C12 | C17 | 0.6° | 0.3° |
| C13 | C14 | C15 | H13 | 179.9° | 179.7° |
| C15 | C14 | C13 | C12 | 0.5° | 0.0° |
| C14 | C15 | C16 | H13 | 180.0° | 179.8° |
| C14 | C15 | C16 | C17 | 0.2° | 0.2° |
| C15 | C14 | C13 | H12 | 179.5° | 179.7° |
| C14 | C15 | C16 | H22 | 179.8° | 179.7° |
| C3 | C5 | H3 | H4 | 144.7° | 145.8° |
| C5 | C3 | C2 | H23 | 20.0° | 123.6° |
| C5 | C3 | C2 | H24 | 139.3° | 3.6° |
| C13 | C12 | C | C1 | 88.2° | 100.0° |
| C13 | C12 | C | O | 28.3° | 140.0° |
| C13 | C12 | C | C17 | 178.5° | 180.0° |
| C13 | C12 | C17 | C16 | 0.4° | 0.6° |
| C13 | C12 | C17 | H14 | 179.6° | 180.0° |
| C13 | C12 | C | H16 | 150.5° | 20.0° |
| C12 | C13 | C14 | H21 | 179.5° | 180.0° |
| C9 | C1 | N | C | 121.7° | 120.1° |
| C9 | C1 | N | H18 | 119.4° | 120.2° |
| C9 | C1 | C | H18 | 120.6° | 119.8° |
| C9 | C1 | C | O | 59.0° | 60.0° |
| C9 | C1 | N | C6 | 0.5° | 0.1° |
| C9 | C1 | C | C12 | 178.4° | 180.0° |
| C1 | C9 | C8 | C7 | 54.5° | 57.4° |
| C1 | C9 | C8 | H8 | 174.6° | 62.5° |
| C1 | C9 | C8 | H9 | 65.5° | 177.3° |
| C1 | C9 | C10 | H10 | 177.7° | 177.9° |
| C1 | C9 | C10 | H11 | 57.8° | 61.9° |
| C9 | C1 | C | H16 | 60.0° | 60.0° |
| C1 | C9 | O1 | H26 | 58.8° | 179.6° |
| N | C1 | C | H18 | 119.3° | 119.8° |
| N | C1 | C9 | C8 | 58.0° | 59.5° |
| N | C1 | C | O | 179.0° | 179.6° |
| N | C1 | C | C12 | 61.5° | 59.6° |
| C1 | N | C6 | C7 | 60.5° | 59.9° |
| C1 | N | C6 | H5 | 180.0° | 180.0° |
| N | C1 | C | H16 | 60.1° | 60.4° |
| C1 | N | C2 | H23 | 70.4° | 49.0° |
| C1 | N | C2 | H24 | 48.9° | 70.9° |
| C | C1 | C9 | C8 | 61.6° | 60.5° |
| C1 | C | O | C12 | 121.3° | 120.0° |
| C1 | C | O | H16 | 117.4° | 120.0° |
| C | C1 | N | C6 | 122.2° | 120.0° |
| C1 | C | C12 | H16 | 121.2° | 120.0° |
| C1 | C | C12 | C17 | 93.2° | 80.0° |
| C1 | C | O | H17 | 180.0° | 60.0° |
| C9 | C8 | C7 | C6 | 5.0° | 0.8° |
| C9 | C8 | C7 | H8 | 120.0° | 119.9° |
| C9 | C8 | C7 | H9 | 120.0° | 119.9° |
| C9 | C8 | C7 | H6 | 115.1° | 119.1° |
| C9 | C8 | C7 | H7 | 125.0° | 120.8° |
| C9 | C8 | H8 | H9 | 120.0° | 120.3° |
| C8 | C9 | C10 | H10 | 63.0° | 58.7° |
| C8 | C9 | C10 | H11 | 177.1° | 179.0° |
| C8 | C9 | C1 | H18 | 177.9° | 179.7° |
| C8 | C9 | O1 | H26 | 62.9° | 60.1° |
| O | C | C12 | H16 | 122.2° | 120.0° |
| O | C | C12 | C17 | 150.2° | 40.0° |
| O | C | C1 | H18 | 61.6° | 59.8° |
| N | C6 | C7 | H5 | 119.9° | 120.0° |
| N | C6 | C7 | C8 | 63.3° | 59.8° |
| N | C6 | C7 | H6 | 56.8° | 60.0° |
| N | C6 | C7 | H7 | 176.7° | 179.9° |
| C6 | N | C1 | H18 | 119.0° | 120.3° |
| N | C6 | C11 | H19 | 64.3° | 179.4° |
| N | C6 | C11 | H20 | 175.7° | 60.4° |
| C6 | N | C2 | H23 | 55.2° | 173.9° |
| C6 | N | C2 | H24 | 174.6° | 54.0° |
| C15 | C16 | C17 | C12 | 0.0° | 0.5° |
| C15 | C16 | C17 | H22 | 180.0° | 180.0° |
| C15 | C16 | C17 | H14 | 180.0° | 180.0° |
| C16 | C15 | C14 | H21 | 179.9° | 180.0° |
| C | C12 | C17 | C16 | 178.1° | 179.4° |
| C | C12 | C13 | H12 | 2.1° | 0.0° |
| C | C12 | C17 | H14 | 1.9° | 0.0° |
| C12 | C | O | H17 | 58.6° | 60.0° |
| C12 | C | C1 | H18 | 57.8° | 60.2° |
| C12 | C17 | C16 | H14 | 180.0° | 179.5° |
| C17 | C12 | C13 | H12 | 179.4° | 180.0° |
| C17 | C12 | C | H16 | 28.0° | 160.0° |
| C12 | C17 | C16 | H22 | 180.0° | 179.4° |
| C6 | C7 | C8 | H6 | 120.1° | 119.9° |
| C6 | C7 | C8 | H7 | 120.0° | 120.0° |
| C6 | C7 | H6 | H7 | 119.8° | 120.1° |
| C6 | C7 | C8 | H8 | 115.0° | 120.6° |
| C6 | C7 | C8 | H9 | 125.0° | 119.1° |
| C7 | C6 | C11 | H19 | 176.7° | 59.3° |
| C7 | C6 | C11 | H20 | 56.6° | 179.4° |
| C8 | C7 | C6 | H5 | 176.9° | 179.8° |
| C8 | C7 | H6 | H7 | 119.9° | 120.2° |
| C7 | C8 | H8 | H9 | 120.0° | 120.2° |
| C17 | C16 | C15 | H13 | 179.8° | 180.0° |
| H1 | C4 | C5 | H3 | 140.9° | 145.0° |
| H1 | C4 | C5 | H4 | 0.1° | 0.0° |
| H1 | C4 | C3 | H25 | 144.1° | 145.0° |
| H2 | C4 | C5 | H3 | 0.1° | 0.0° |
| H2 | C4 | C5 | H4 | 140.9° | 145.0° |
| H2 | C4 | C3 | H25 | 3.4° | 0.0° |
| H3 | C5 | C3 | H25 | 3.1° | 0.1° |
| H4 | C5 | C3 | H25 | 144.0° | 145.0° |
| H5 | C6 | C7 | H6 | 63.1° | 60.0° |
| H5 | C6 | C7 | H7 | 56.8° | 60.1° |
| H5 | C6 | C11 | H19 | 57.3° | 60.7° |
| H5 | C6 | C11 | H20 | 62.7° | 59.5° |
| H6 | C7 | C8 | H8 | 124.9° | 0.8° |
| H6 | C7 | C8 | H9 | 4.9° | 121.0° |
| H7 | C7 | C8 | H8 | 5.0° | 119.4° |
| H7 | C7 | C8 | H9 | 115.0° | 0.9° |
| H10 | C10 | C11 | H19 | 114.8° | 0.2° |
| H10 | C10 | C11 | H20 | 5.2° | 120.4° |
| H11 | C10 | C11 | H19 | 5.1° | 120.1° |
| H11 | C10 | C11 | H20 | 125.1° | 0.0° |
| H12 | C13 | C14 | H21 | 0.5° | 0.3° |
| H13 | C15 | C14 | H21 | 0.1° | 0.3° |
| H13 | C15 | C16 | H22 | 0.2° | 0.1° |
| H14 | C17 | C16 | H22 | 0.0° | 0.1° |
| H16 | C | O | H17 | 62.6° | 180.0° |
| H16 | C | C1 | H18 | 179.4° | 179.8° |
| H23 | C2 | C3 | H25 | 168.5° | 90.7° |
| H24 | C2 | C3 | H25 | 72.1° | 149.3° |
