JRZ
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C1 | C2 | sing | 1.54Å | 1.51Å | |
| C1 | C5 | sing | 1.51Å | 1.54Å | |
| N1 | C13 | sing | 1.47Å | 1.46Å | |
| N1 | C15 | sing | 1.47Å | 1.45Å | |
| O1 | C10 | sing | 1.36Å | 1.44Å | |
| O1 | C11 | sing | 1.43Å | 1.43Å | |
| C2 | C3 | sing | 1.54Å | 1.51Å | |
| O2 | C12 | sing | 1.43Å | 1.41Å | |
| C3 | C4 | sing | 1.51Å | 1.55Å | |
| C4 | C5 | doub | 1.38Å | 1.40Å | Aromatic |
| C4 | C10 | sing | 1.39Å | 1.40Å | Aromatic |
| C5 | C6 | sing | 1.39Å | 1.39Å | Aromatic |
| C6 | C7 | sing | 1.51Å | 1.52Å | |
| C6 | C8 | doub | 1.38Å | 1.39Å | Aromatic |
| C8 | C9 | sing | 1.38Å | 1.39Å | Aromatic |
| C9 | C10 | doub | 1.39Å | 1.40Å | Aromatic |
| C11 | C12 | sing | 1.53Å | 1.55Å | |
| C12 | C13 | sing | 1.53Å | 1.56Å | |
| C13 | C14 | sing | 1.53Å | 1.52Å | |
| C15 | C16 | sing | 1.53Å | 1.52Å | |
| C15 | C17 | sing | 1.53Å | 1.53Å | |
| C1 | H1 | sing | 1.09Å | 1.10Å | |
| C1 | H1A | sing | 1.09Å | 1.10Å | |
| N1 | HN1 | sing | 1.01Å | 1.00Å | |
| C2 | H2 | sing | 1.09Å | 1.10Å | |
| C2 | H2A | sing | 1.09Å | 1.10Å | |
| O2 | HO2 | sing | 0.97Å | 0.95Å | |
| C3 | H3 | sing | 1.09Å | 1.10Å | |
| C3 | H3A | sing | 1.09Å | 1.10Å | |
| C7 | H7 | sing | 1.09Å | 1.10Å | |
| C7 | H7A | sing | 1.09Å | 1.10Å | |
| C7 | H7B | sing | 1.09Å | 1.10Å | |
| C8 | H8 | sing | 1.08Å | 1.08Å | |
| C9 | H9 | sing | 1.08Å | 1.08Å | |
| C11 | H11 | sing | 1.09Å | 1.10Å | |
| C11 | H11A | sing | 1.09Å | 1.10Å | |
| C12 | H12 | sing | 1.09Å | 1.10Å | |
| C13 | H13 | sing | 1.09Å | 1.10Å | |
| C14 | H14 | sing | 1.09Å | 1.10Å | |
| C14 | H14A | sing | 1.09Å | 1.10Å | |
| C14 | H14B | sing | 1.09Å | 1.10Å | |
| C15 | H15 | sing | 1.09Å | 1.10Å | |
| C16 | H16 | sing | 1.09Å | 1.10Å | |
| C16 | H16A | sing | 1.09Å | 1.10Å | |
| C16 | H16B | sing | 1.09Å | 1.10Å | |
| C17 | H17 | sing | 1.09Å | 1.10Å | |
| C17 | H17A | sing | 1.09Å | 1.10Å | |
| C17 | H17B | sing | 1.09Å | 1.10Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C2 | C1 | C5 | 101.6° | 105.2° |
| C1 | C2 | C3 | 107.5° | 102.4° |
| C2 | C1 | H1 | 112.2° | 110.3° |
| C2 | C1 | H1A | 112.2° | 110.3° |
| C1 | C2 | H2 | 110.1° | 110.9° |
| C1 | C2 | H2A | 110.1° | 110.8° |
| C1 | C5 | C4 | 110.3° | 109.7° |
| C1 | C5 | C6 | 129.9° | 130.4° |
| C5 | C1 | H1 | 112.2° | 110.4° |
| C5 | C1 | H1A | 112.2° | 110.3° |
| C13 | N1 | C15 | 114.0° | 111.0° |
| N1 | C13 | C12 | 108.7° | 109.5° |
| N1 | C13 | C14 | 108.0° | 109.5° |
| C13 | N1 | HN1 | 108.0° | 110.9° |
| N1 | C13 | H13 | 111.5° | 109.5° |
| N1 | C15 | C16 | 108.9° | 109.5° |
| N1 | C15 | C17 | 109.8° | 109.4° |
| C15 | N1 | HN1 | 108.0° | 111.0° |
| N1 | C15 | H15 | 109.2° | 109.5° |
| C10 | O1 | C11 | 121.9° | 117.0° |
| O1 | C10 | C4 | 119.9° | 119.9° |
| O1 | C10 | C9 | 120.3° | 120.0° |
| O1 | C11 | C12 | 110.3° | 109.5° |
| O1 | C11 | H11 | 109.2° | 109.5° |
| O1 | C11 | H11A | 109.2° | 109.4° |
| C2 | C3 | C4 | 101.8° | 105.2° |
| C3 | C2 | H2 | 110.1° | 110.8° |
| C3 | C2 | H2A | 110.1° | 110.8° |
| C2 | C3 | H3 | 112.1° | 110.3° |
| C2 | C3 | H3A | 112.1° | 110.3° |
| O2 | C12 | C11 | 108.8° | 109.5° |
| O2 | C12 | C13 | 110.2° | 109.5° |
| C12 | O2 | HO2 | 109.5° | 114.0° |
| O2 | C12 | H12 | 110.6° | 109.5° |
| C3 | C4 | C5 | 108.8° | 109.8° |
| C3 | C4 | C10 | 131.2° | 130.4° |
| C4 | C3 | H3 | 112.1° | 110.3° |
| C4 | C3 | H3A | 112.1° | 110.3° |
| C5 | C4 | C10 | 119.8° | 119.8° |
| C4 | C5 | C6 | 119.8° | 119.9° |
| C4 | C10 | C9 | 119.7° | 120.1° |
| C5 | C6 | C7 | 119.8° | 119.8° |
| C5 | C6 | C8 | 120.7° | 120.3° |
| C7 | C6 | C8 | 119.5° | 119.8° |
| C6 | C7 | H7 | 109.5° | 109.5° |
| C6 | C7 | H7A | 109.5° | 109.5° |
| C6 | C7 | H7B | 109.4° | 109.5° |
| C6 | C8 | C9 | 120.0° | 120.0° |
| C6 | C8 | H8 | 120.0° | 120.0° |
| C8 | C9 | C10 | 120.0° | 119.9° |
| C9 | C8 | H8 | 120.0° | 120.0° |
| C8 | C9 | H9 | 120.0° | 120.0° |
| C10 | C9 | H9 | 120.0° | 120.1° |
| C11 | C12 | C13 | 112.6° | 109.5° |
| C12 | C11 | H11 | 109.2° | 109.5° |
| C12 | C11 | H11A | 109.2° | 109.5° |
| C11 | C12 | H12 | 108.1° | 109.5° |
| C12 | C13 | C14 | 111.1° | 109.4° |
| C13 | C12 | H12 | 106.6° | 109.5° |
| C12 | C13 | H13 | 108.5° | 109.5° |
| C14 | C13 | H13 | 109.1° | 109.5° |
| C13 | C14 | H14 | 109.5° | 109.5° |
| C13 | C14 | H14A | 109.5° | 109.4° |
| C13 | C14 | H14B | 109.5° | 109.4° |
| C16 | C15 | C17 | 108.0° | 109.5° |
| C16 | C15 | H15 | 110.9° | 109.5° |
| C15 | C16 | H16 | 109.5° | 109.5° |
| C15 | C16 | H16A | 109.5° | 109.5° |
| C15 | C16 | H16B | 109.4° | 109.5° |
| C17 | C15 | H15 | 110.0° | 109.5° |
| C15 | C17 | H17 | 109.5° | 109.5° |
| C15 | C17 | H17A | 109.5° | 109.5° |
| C15 | C17 | H17B | 109.5° | 109.5° |
| H1 | C1 | H1A | 106.6° | 110.3° |
| H2 | C2 | H2A | 108.8° | 110.9° |
| H3 | C3 | H3A | 106.7° | 110.3° |
| H7 | C7 | H7A | 109.5° | 109.5° |
| H7 | C7 | H7B | 109.5° | 109.4° |
| H7A | C7 | H7B | 109.5° | 109.5° |
| H11 | C11 | H11A | 109.7° | 109.4° |
| H14 | C14 | H14A | 109.5° | 109.5° |
| H14 | C14 | H14B | 109.5° | 109.5° |
| H14A | C14 | H14B | 109.5° | 109.4° |
| H16 | C16 | H16A | 109.5° | 109.5° |
| H16 | C16 | H16B | 109.5° | 109.4° |
| H16A | C16 | H16B | 109.5° | 109.4° |
| H17 | C17 | H17A | 109.5° | 109.4° |
| H17 | C17 | H17B | 109.5° | 109.5° |
| H17A | C17 | H17B | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C2 | C1 | C5 | H1 | 120.0° | 119.0° |
| C2 | C1 | C5 | H1A | 120.0° | 118.9° |
| C1 | C2 | C3 | H2 | 120.0° | 118.3° |
| C1 | C2 | C3 | H2A | 120.0° | 118.2° |
| C1 | C2 | C3 | C4 | 30.7° | 26.3° |
| C2 | C1 | C5 | C4 | 18.8° | 17.3° |
| C2 | C1 | C5 | C6 | 158.9° | 162.8° |
| C2 | C1 | H1 | H1A | 123.2° | 122.1° |
| C1 | C2 | H2 | H2A | 120.8° | 123.5° |
| C1 | C2 | C3 | H3 | 150.7° | 145.3° |
| C1 | C2 | C3 | H3A | 89.3° | 92.6° |
| C5 | C1 | C2 | C3 | 30.6° | 26.4° |
| C1 | C5 | C4 | C3 | 0.1° | 0.1° |
| C1 | C5 | C4 | C6 | 177.9° | 179.9° |
| C1 | C5 | C4 | C10 | 176.9° | 180.0° |
| C1 | C5 | C6 | C7 | 1.2° | 0.0° |
| C1 | C5 | C6 | C8 | 178.2° | 180.0° |
| C5 | C1 | H1 | H1A | 123.2° | 122.2° |
| C5 | C1 | C2 | H2 | 89.4° | 91.9° |
| C5 | C1 | C2 | H2A | 150.6° | 144.6° |
| C13 | N1 | C15 | HN1 | 120.0° | 123.8° |
| N1 | C13 | C12 | O2 | 42.9° | 64.9° |
| N1 | C13 | C12 | C11 | 164.6° | 175.0° |
| N1 | C13 | C12 | C14 | 118.7° | 120.0° |
| N1 | C13 | C12 | H13 | 121.4° | 120.0° |
| N1 | C13 | C14 | H13 | 121.3° | 120.0° |
| C13 | N1 | C15 | C16 | 141.1° | 84.9° |
| C13 | N1 | C15 | C17 | 100.8° | 155.0° |
| N1 | C13 | C12 | H12 | 77.1° | 55.1° |
| N1 | C13 | C14 | H14 | 180.0° | 180.0° |
| N1 | C13 | C14 | H14A | 60.0° | 60.0° |
| N1 | C13 | C14 | H14B | 60.0° | 59.9° |
| C13 | N1 | C15 | H15 | 19.9° | 35.1° |
| C15 | N1 | C13 | C12 | 154.5° | 155.0° |
| C15 | N1 | C13 | C14 | 84.9° | 85.1° |
| N1 | C15 | C16 | C17 | 119.2° | 120.0° |
| N1 | C15 | C16 | H15 | 120.2° | 120.0° |
| N1 | C15 | C17 | H15 | 120.2° | 120.0° |
| C15 | N1 | C13 | H13 | 34.9° | 34.9° |
| N1 | C15 | C16 | H16 | 180.0° | 60.0° |
| N1 | C15 | C16 | H16A | 60.0° | 180.0° |
| N1 | C15 | C16 | H16B | 60.0° | 60.0° |
| N1 | C15 | C17 | H17 | 180.0° | 60.0° |
| N1 | C15 | C17 | H17A | 60.0° | 179.9° |
| N1 | C15 | C17 | H17B | 60.0° | 60.0° |
| O1 | C10 | C4 | C3 | 5.3° | 0.1° |
| O1 | C10 | C4 | C5 | 178.8° | 180.0° |
| O1 | C10 | C4 | C9 | 176.4° | 180.0° |
| O1 | C10 | C9 | C8 | 178.3° | 180.0° |
| C10 | O1 | C11 | C12 | 156.9° | 180.0° |
| O1 | C10 | C9 | H9 | 1.7° | 0.0° |
| C10 | O1 | C11 | H11 | 83.1° | 59.9° |
| C10 | O1 | C11 | H11A | 36.9° | 60.0° |
| O1 | C11 | C12 | O2 | 176.6° | 65.0° |
| C11 | O1 | C10 | C4 | 160.2° | 179.9° |
| C11 | O1 | C10 | C9 | 23.4° | 0.1° |
| O1 | C11 | C12 | H11 | 120.0° | 120.1° |
| O1 | C11 | C12 | H11A | 120.0° | 120.0° |
| O1 | C11 | C12 | C13 | 61.0° | 174.9° |
| O1 | C11 | H11 | H11A | 119.7° | 119.9° |
| O1 | C11 | C12 | H12 | 56.5° | 55.0° |
| C2 | C3 | C4 | H3 | 120.0° | 119.0° |
| C2 | C3 | C4 | H3A | 120.0° | 118.9° |
| C2 | C3 | C4 | C5 | 18.5° | 17.1° |
| C2 | C3 | C4 | C10 | 157.8° | 162.8° |
| C3 | C2 | C1 | H1 | 89.4° | 92.6° |
| C3 | C2 | C1 | H1A | 150.6° | 145.3° |
| C3 | C2 | H2 | H2A | 120.8° | 123.5° |
| C2 | C3 | H3 | H3A | 123.1° | 122.2° |
| O2 | C12 | C11 | C13 | 122.5° | 120.1° |
| O2 | C12 | C11 | H12 | 120.1° | 120.0° |
| O2 | C12 | C13 | H12 | 120.0° | 120.0° |
| O2 | C12 | C13 | C14 | 75.8° | 55.0° |
| O2 | C12 | C11 | H11 | 56.5° | 55.1° |
| O2 | C12 | C11 | H11A | 63.5° | 175.0° |
| O2 | C12 | C13 | H13 | 164.3° | 175.0° |
| C3 | C4 | C5 | C10 | 176.8° | 179.9° |
| C3 | C4 | C5 | C6 | 177.8° | 180.0° |
| C3 | C4 | C10 | C9 | 178.3° | 179.9° |
| C4 | C3 | C2 | H2 | 89.3° | 91.9° |
| C4 | C3 | C2 | H2A | 150.7° | 144.5° |
| C4 | C3 | H3 | H3A | 123.1° | 122.1° |
| C4 | C5 | C6 | C7 | 178.6° | 180.0° |
| C4 | C5 | C6 | C8 | 0.7° | 0.1° |
| C5 | C4 | C10 | C9 | 2.3° | 0.0° |
| C4 | C5 | C1 | H1 | 101.2° | 101.7° |
| C4 | C5 | C1 | H1A | 138.8° | 136.1° |
| C5 | C4 | C3 | H3 | 138.5° | 136.1° |
| C5 | C4 | C3 | H3A | 101.5° | 101.8° |
| C10 | C4 | C5 | C6 | 1.0° | 0.0° |
| C4 | C10 | C9 | C8 | 1.9° | 0.0° |
| C10 | C4 | C3 | H3 | 37.8° | 43.8° |
| C10 | C4 | C3 | H3A | 82.2° | 78.3° |
| C4 | C10 | C9 | H9 | 178.1° | 180.0° |
| C5 | C6 | C7 | C8 | 179.4° | 179.9° |
| C5 | C6 | C8 | C9 | 1.2° | 0.1° |
| C6 | C5 | C1 | H1 | 81.1° | 78.2° |
| C6 | C5 | C1 | H1A | 38.9° | 43.9° |
| C5 | C6 | C7 | H7 | 89.7° | 89.9° |
| C5 | C6 | C7 | H7A | 150.3° | 150.0° |
| C5 | C6 | C7 | H7B | 30.3° | 30.0° |
| C5 | C6 | C8 | H8 | 178.8° | 180.0° |
| C7 | C6 | C8 | C9 | 178.2° | 180.0° |
| C6 | C7 | H7 | H7A | 120.0° | 120.1° |
| C6 | C7 | H7 | H7B | 120.0° | 120.0° |
| C6 | C7 | H7A | H7B | 120.0° | 120.0° |
| C7 | C6 | C8 | H8 | 1.8° | 0.0° |
| C6 | C8 | C9 | H8 | 180.0° | 180.0° |
| C6 | C8 | C9 | C10 | 0.1° | 0.0° |
| C8 | C6 | C7 | H7 | 89.7° | 90.0° |
| C8 | C6 | C7 | H7A | 30.3° | 30.0° |
| C8 | C6 | C7 | H7B | 150.3° | 150.1° |
| C6 | C8 | C9 | H9 | 179.9° | 180.0° |
| C8 | C9 | C10 | H9 | 180.0° | 180.0° |
| C10 | C9 | C8 | H8 | 179.9° | 180.0° |
| C11 | C12 | C13 | H12 | 118.3° | 120.0° |
| C11 | C12 | C13 | C14 | 45.8° | 65.0° |
| C11 | C12 | O2 | HO2 | 180.0° | 60.1° |
| C12 | C11 | H11 | H11A | 119.7° | 120.0° |
| C11 | C12 | C13 | H13 | 74.1° | 55.0° |
| C12 | C13 | C14 | H13 | 119.5° | 120.0° |
| C12 | C13 | N1 | HN1 | 34.4° | 31.1° |
| C13 | C12 | O2 | HO2 | 56.1° | 60.0° |
| C13 | C12 | C11 | H11 | 179.0° | 65.0° |
| C13 | C12 | C11 | H11A | 59.0° | 55.0° |
| C12 | C13 | C14 | H14 | 60.9° | 60.0° |
| C12 | C13 | C14 | H14A | 179.1° | 179.9° |
| C12 | C13 | C14 | H14B | 59.2° | 60.0° |
| C14 | C13 | N1 | HN1 | 155.1° | 151.1° |
| C14 | C13 | C12 | H12 | 164.1° | 175.0° |
| C13 | C14 | H14 | H14A | 120.0° | 120.0° |
| C13 | C14 | H14 | H14B | 120.0° | 120.0° |
| C13 | C14 | H14A | H14B | 120.0° | 119.9° |
| C16 | C15 | C17 | H15 | 121.2° | 120.0° |
| C16 | C15 | N1 | HN1 | 21.1° | 38.9° |
| C15 | C16 | H16 | H16A | 120.0° | 120.0° |
| C15 | C16 | H16 | H16B | 120.0° | 120.0° |
| C15 | C16 | H16A | H16B | 120.0° | 120.0° |
| C16 | C15 | C17 | H17 | 61.3° | 179.9° |
| C16 | C15 | C17 | H17A | 58.7° | 60.0° |
| C16 | C15 | C17 | H17B | 178.7° | 60.0° |
| C17 | C15 | N1 | HN1 | 139.3° | 81.1° |
| C17 | C15 | C16 | H16 | 60.8° | 60.0° |
| C17 | C15 | C16 | H16A | 179.2° | 60.0° |
| C17 | C15 | C16 | H16B | 59.2° | 180.0° |
| C15 | C17 | H17 | H17A | 120.0° | 120.0° |
| C15 | C17 | H17 | H17B | 120.0° | 120.0° |
| C15 | C17 | H17A | H17B | 120.0° | 120.0° |
| H1 | C1 | C2 | H2 | 150.7° | 149.1° |
| H1 | C1 | C2 | H2A | 30.6° | 25.6° |
| H1A | C1 | C2 | H2 | 30.6° | 27.1° |
| H1A | C1 | C2 | H2A | 89.4° | 96.5° |
| HN1 | N1 | C13 | H13 | 85.1° | 88.9° |
| HN1 | N1 | C15 | H15 | 100.1° | 158.9° |
| H2 | C2 | C3 | H3 | 30.7° | 27.0° |
| H2 | C2 | C3 | H3A | 150.7° | 149.2° |
| H2A | C2 | C3 | H3 | 89.3° | 96.5° |
| H2A | C2 | C3 | H3A | 30.7° | 25.7° |
| HO2 | O2 | C12 | H12 | 61.5° | 180.0° |
| H7 | C7 | H7A | H7B | 120.0° | 119.9° |
| H8 | C8 | C9 | H9 | 0.1° | 0.0° |
| H11 | C11 | C12 | H12 | 63.5° | 175.1° |
| H11A | C11 | C12 | H12 | 176.5° | 65.0° |
| H12 | C12 | C13 | H13 | 44.3° | 65.0° |
| H13 | C13 | C14 | H14 | 58.7° | 60.0° |
| H13 | C13 | C14 | H14A | 61.3° | 60.0° |
| H13 | C13 | C14 | H14B | 178.7° | 179.9° |
| H14 | C14 | H14A | H14B | 120.0° | 120.1° |
| H15 | C15 | C16 | H16 | 59.8° | 180.0° |
| H15 | C15 | C16 | H16A | 60.2° | 60.0° |
| H15 | C15 | C16 | H16B | 179.8° | 60.0° |
| H15 | C15 | C17 | H17 | 59.8° | 59.9° |
| H15 | C15 | C17 | H17A | 179.8° | 60.0° |
| H15 | C15 | C17 | H17B | 60.2° | 180.0° |
| H16 | C16 | H16A | H16B | 120.0° | 119.9° |
| H17 | C17 | H17A | H17B | 120.0° | 120.0° |
