M6J
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C13 | C14 | sing | 1.54Å | 1.35Å | |
| C13 | C12 | sing | 1.55Å | 1.55Å | |
| C15 | C20 | doub | 1.38Å | 1.39Å | Aromatic |
| C15 | C16 | sing | 1.38Å | 1.38Å | Aromatic |
| C15 | C14 | sing | 1.51Å | 1.51Å | |
| C17 | C18 | sing | 1.38Å | 1.39Å | Aromatic |
| C17 | C16 | doub | 1.38Å | 1.38Å | Aromatic |
| C20 | C19 | sing | 1.38Å | 1.38Å | Aromatic |
| C04 | O05 | doub | 1.21Å | 1.19Å | |
| C04 | C06 | sing | 1.51Å | 1.53Å | |
| C06 | C07 | sing | 1.53Å | 1.53Å | |
| C06 | N21 | sing | 1.47Å | 1.45Å | |
| C07 | C08 | sing | 1.51Å | 1.53Å | |
| C08 | N10 | sing | 1.35Å | 1.46Å | |
| C08 | O09 | doub | 1.21Å | 1.18Å | |
| C11 | N10 | sing | 1.48Å | 1.33Å | |
| C11 | C12 | sing | 1.55Å | 1.57Å | |
| C14 | N10 | sing | 1.47Å | 1.63Å | |
| C18 | C19 | doub | 1.38Å | 1.38Å | Aromatic |
| C13 | H1 | sing | 1.09Å | 1.10Å | |
| C13 | H2 | sing | 1.09Å | 1.10Å | |
| C17 | H3 | sing | 1.08Å | 1.08Å | |
| C20 | H4 | sing | 1.08Å | 1.08Å | |
| C06 | H9 | sing | 1.09Å | 1.10Å | |
| C07 | H10 | sing | 1.09Å | 1.10Å | |
| C07 | H11 | sing | 1.09Å | 1.10Å | |
| C11 | H12 | sing | 1.09Å | 1.10Å | |
| C11 | H13 | sing | 1.09Å | 1.10Å | |
| C12 | H14 | sing | 1.09Å | 1.10Å | |
| C12 | H15 | sing | 1.09Å | 1.10Å | |
| C14 | H16 | sing | 1.09Å | 1.10Å | |
| C16 | H17 | sing | 1.08Å | 1.08Å | |
| C18 | H18 | sing | 1.08Å | 1.08Å | |
| C19 | H19 | sing | 1.08Å | 1.08Å | |
| N21 | H30 | sing | 1.01Å | 1.00Å | |
| N21 | H5 | sing | 1.01Å | 1.00Å | |
| C04 | OXT | sing | 1.34Å | 1.46Å | |
| OXT | HXT | sing | 0.97Å | 0.95Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C14 | C13 | C12 | 103.7° | 103.0° |
| C13 | C14 | C15 | 108.0° | 109.9° |
| C13 | C14 | N10 | 107.0° | 107.2° |
| C14 | C13 | H1 | 110.9° | 110.7° |
| C14 | C13 | H2 | 110.9° | 110.7° |
| C13 | C14 | H16 | 112.3° | 109.9° |
| C13 | C12 | C11 | 102.9° | 101.6° |
| C12 | C13 | H1 | 110.9° | 110.7° |
| C12 | C13 | H2 | 110.9° | 110.7° |
| C13 | C12 | H14 | 111.1° | 111.1° |
| C13 | C12 | H15 | 111.1° | 111.0° |
| C20 | C15 | C16 | 120.2° | 120.0° |
| C20 | C15 | C14 | 119.4° | 120.0° |
| C15 | C20 | C19 | 120.2° | 120.0° |
| C15 | C20 | H4 | 119.9° | 120.0° |
| C16 | C15 | C14 | 120.4° | 120.0° |
| C15 | C16 | C17 | 119.7° | 120.0° |
| C15 | C16 | H17 | 120.1° | 120.0° |
| C15 | C14 | N10 | 111.4° | 109.9° |
| C15 | C14 | H16 | 109.8° | 109.9° |
| C18 | C17 | C16 | 120.1° | 120.0° |
| C17 | C18 | C19 | 120.1° | 120.0° |
| C18 | C17 | H3 | 119.9° | 120.0° |
| C17 | C18 | H18 | 119.9° | 119.9° |
| C16 | C17 | H3 | 120.0° | 120.0° |
| C17 | C16 | H17 | 120.2° | 120.0° |
| C20 | C19 | C18 | 119.7° | 120.0° |
| C19 | C20 | H4 | 119.9° | 120.0° |
| C20 | C19 | H19 | 120.2° | 120.0° |
| O05 | C04 | C06 | 120.9° | 120.0° |
| O05 | C04 | OXT | 120.4° | 120.0° |
| C04 | C06 | C07 | 107.9° | 109.5° |
| C04 | C06 | N21 | 108.9° | 109.5° |
| C04 | C06 | H9 | 109.7° | 109.4° |
| C06 | C04 | OXT | 118.8° | 120.0° |
| C07 | C06 | N21 | 109.7° | 109.5° |
| C06 | C07 | C08 | 118.7° | 109.5° |
| C07 | C06 | H9 | 109.7° | 109.5° |
| C06 | C07 | H10 | 107.1° | 109.4° |
| C06 | C07 | H11 | 107.1° | 109.5° |
| N21 | C06 | H9 | 110.8° | 109.4° |
| C06 | N21 | H30 | 109.5° | 111.0° |
| C06 | N21 | H5 | 109.5° | 111.0° |
| C07 | C08 | N10 | 119.3° | 120.0° |
| C07 | C08 | O09 | 120.6° | 120.0° |
| C08 | C07 | H10 | 107.1° | 109.5° |
| C08 | C07 | H11 | 107.1° | 109.5° |
| N10 | C08 | O09 | 120.1° | 120.0° |
| C08 | N10 | C11 | 125.9° | 125.6° |
| C08 | N10 | C14 | 126.0° | 125.6° |
| N10 | C11 | C12 | 105.6° | 104.8° |
| C11 | N10 | C14 | 108.0° | 108.7° |
| N10 | C11 | H12 | 110.4° | 110.3° |
| N10 | C11 | H13 | 110.5° | 110.3° |
| C12 | C11 | H12 | 110.5° | 110.4° |
| C12 | C11 | H13 | 110.4° | 110.4° |
| C11 | C12 | H14 | 111.1° | 111.0° |
| C11 | C12 | H15 | 111.1° | 111.0° |
| N10 | C14 | H16 | 108.4° | 110.0° |
| C19 | C18 | H18 | 120.0° | 120.1° |
| C18 | C19 | H19 | 120.2° | 120.0° |
| H1 | C13 | H2 | 109.5° | 110.8° |
| H10 | C07 | H11 | 109.5° | 109.4° |
| H12 | C11 | H13 | 109.5° | 110.4° |
| H14 | C12 | H15 | 109.5° | 110.9° |
| H30 | N21 | H5 | 109.5° | 111.0° |
| C04 | OXT | HXT | 109.5° | 117.0° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C14 | C13 | C12 | H1 | 119.1° | 118.4° |
| C14 | C13 | C12 | H2 | 119.1° | 118.3° |
| C13 | C14 | C15 | C20 | 79.8° | 101.5° |
| C13 | C14 | C15 | C16 | 99.0° | 78.2° |
| C13 | C14 | C15 | N10 | 117.2° | 117.8° |
| C13 | C14 | C15 | H16 | 122.8° | 121.1° |
| C13 | C14 | N10 | C08 | 170.0° | 178.9° |
| C13 | C14 | N10 | C11 | 9.4° | 1.1° |
| C14 | C13 | C12 | C11 | 36.0° | 35.6° |
| C13 | C14 | N10 | H16 | 121.3° | 119.4° |
| C14 | C13 | H1 | H2 | 122.6° | 123.2° |
| C14 | C13 | C12 | H14 | 155.0° | 82.6° |
| C14 | C13 | C12 | H15 | 82.9° | 153.6° |
| C12 | C13 | C14 | C15 | 92.1° | 141.6° |
| C13 | C12 | C11 | N10 | 30.3° | 37.1° |
| C13 | C12 | C11 | H14 | 118.9° | 118.2° |
| C13 | C12 | C11 | H15 | 118.9° | 118.0° |
| C12 | C13 | C14 | N10 | 28.0° | 22.2° |
| C12 | C13 | H1 | H2 | 122.7° | 123.2° |
| C13 | C12 | C11 | H12 | 149.7° | 155.8° |
| C13 | C12 | C11 | H13 | 89.1° | 81.8° |
| C13 | C12 | H14 | H15 | 123.1° | 123.9° |
| C12 | C13 | C14 | H16 | 146.7° | 97.3° |
| C20 | C15 | C16 | C14 | 178.8° | 179.7° |
| C20 | C15 | C16 | C17 | 0.7° | 0.0° |
| C15 | C20 | C19 | H4 | 180.0° | 180.0° |
| C20 | C15 | C14 | N10 | 163.0° | 140.8° |
| C15 | C20 | C19 | C18 | 0.2° | 0.0° |
| C20 | C15 | C14 | H16 | 43.0° | 19.6° |
| C20 | C15 | C16 | H17 | 179.3° | 180.0° |
| C15 | C20 | C19 | H19 | 179.8° | 180.0° |
| C15 | C16 | C17 | C18 | 0.3° | 0.0° |
| C15 | C16 | C17 | H17 | 180.0° | 180.0° |
| C16 | C15 | C20 | C19 | 0.6° | 0.0° |
| C16 | C15 | C14 | N10 | 18.2° | 39.5° |
| C15 | C16 | C17 | H3 | 179.7° | 180.0° |
| C16 | C15 | C20 | H4 | 179.4° | 180.0° |
| C16 | C15 | C14 | H16 | 138.2° | 160.7° |
| C14 | C15 | C16 | C17 | 179.4° | 179.7° |
| C14 | C15 | C20 | C19 | 179.4° | 179.7° |
| C15 | C14 | N10 | C08 | 72.1° | 61.7° |
| C15 | C14 | N10 | C11 | 108.5° | 118.3° |
| C15 | C14 | N10 | H16 | 120.9° | 121.1° |
| C15 | C14 | C13 | H1 | 148.8° | 23.2° |
| C15 | C14 | C13 | H2 | 27.0° | 100.1° |
| C14 | C15 | C20 | H4 | 0.6° | 0.3° |
| C14 | C15 | C16 | H17 | 0.6° | 0.3° |
| C18 | C17 | C16 | H3 | 180.0° | 179.9° |
| C17 | C18 | C19 | C20 | 0.1° | 0.1° |
| C17 | C18 | C19 | H18 | 180.0° | 180.0° |
| C18 | C17 | C16 | H17 | 179.7° | 180.0° |
| C17 | C18 | C19 | H19 | 179.8° | 180.0° |
| C16 | C17 | C18 | C19 | 0.1° | 0.1° |
| C16 | C17 | C18 | H18 | 179.9° | 179.9° |
| C20 | C19 | C18 | H19 | 180.0° | 179.9° |
| C20 | C19 | C18 | H18 | 179.9° | 179.9° |
| O05 | C04 | C06 | OXT | 179.8° | 179.9° |
| O05 | C04 | C06 | C07 | 83.1° | 100.0° |
| O05 | C04 | C06 | N21 | 35.9° | 20.1° |
| O05 | C04 | C06 | H9 | 157.3° | 140.0° |
| O05 | C04 | OXT | HXT | 0.0° | 0.1° |
| C04 | C06 | C07 | N21 | 118.5° | 120.0° |
| C04 | C06 | C07 | H9 | 119.5° | 120.0° |
| C04 | C06 | N21 | H9 | 120.8° | 120.0° |
| C04 | C06 | C07 | C08 | 165.1° | 175.0° |
| C04 | C06 | C07 | H10 | 73.6° | 65.0° |
| C04 | C06 | C07 | H11 | 43.7° | 54.9° |
| C04 | C06 | N21 | H30 | 180.0° | 63.9° |
| C04 | C06 | N21 | H5 | 60.0° | 60.1° |
| C06 | C04 | OXT | HXT | 179.8° | 180.0° |
| C07 | C06 | N21 | H9 | 121.3° | 120.0° |
| C06 | C07 | C08 | H10 | 121.3° | 120.0° |
| C06 | C07 | C08 | H11 | 121.3° | 120.0° |
| C06 | C07 | C08 | N10 | 142.1° | 180.0° |
| C06 | C07 | C08 | O09 | 38.3° | 0.0° |
| C06 | C07 | H10 | H11 | 115.8° | 119.9° |
| C07 | C06 | N21 | H30 | 62.2° | 176.0° |
| C07 | C06 | N21 | H5 | 177.8° | 60.0° |
| C07 | C06 | C04 | OXT | 96.7° | 79.9° |
| N21 | C06 | C07 | C08 | 76.5° | 65.0° |
| N21 | C06 | C07 | H10 | 44.8° | 55.1° |
| N21 | C06 | C07 | H11 | 162.2° | 175.0° |
| C06 | N21 | H30 | H5 | 120.0° | 123.9° |
| N21 | C06 | C04 | OXT | 144.3° | 160.0° |
| C07 | C08 | N10 | O09 | 179.6° | 180.0° |
| C07 | C08 | N10 | C11 | 179.9° | 0.0° |
| C07 | C08 | N10 | C14 | 0.9° | 180.0° |
| C08 | C07 | C06 | H9 | 45.5° | 55.0° |
| C08 | C07 | H10 | H11 | 115.8° | 120.0° |
| C08 | N10 | C11 | C14 | 179.4° | 180.0° |
| C08 | N10 | C11 | C12 | 166.7° | 155.8° |
| N10 | C08 | C07 | H10 | 20.8° | 60.0° |
| N10 | C08 | C07 | H11 | 96.6° | 60.0° |
| C08 | N10 | C11 | H12 | 47.3° | 37.0° |
| C08 | N10 | C11 | H13 | 73.9° | 85.3° |
| C08 | N10 | C14 | H16 | 48.7° | 59.5° |
| O09 | C08 | N10 | C11 | 0.3° | 180.0° |
| O09 | C08 | N10 | C14 | 179.5° | 0.0° |
| O09 | C08 | C07 | H10 | 159.6° | 120.0° |
| O09 | C08 | C07 | H11 | 83.0° | 120.0° |
| N10 | C11 | C12 | H12 | 119.4° | 118.8° |
| N10 | C11 | C12 | H13 | 119.4° | 118.8° |
| N10 | C11 | H12 | H13 | 121.8° | 122.2° |
| N10 | C11 | C12 | H14 | 149.2° | 81.1° |
| N10 | C11 | C12 | H15 | 88.6° | 155.1° |
| C11 | N10 | C14 | H16 | 130.6° | 120.5° |
| C12 | C11 | N10 | C14 | 13.9° | 24.2° |
| C11 | C12 | C13 | H1 | 83.1° | 82.8° |
| C11 | C12 | C13 | H2 | 155.1° | 153.9° |
| C12 | C11 | H12 | H13 | 121.8° | 122.4° |
| C11 | C12 | H14 | H15 | 123.1° | 123.9° |
| N10 | C14 | C13 | H1 | 91.1° | 96.2° |
| N10 | C14 | C13 | H2 | 147.1° | 140.5° |
| C14 | N10 | C11 | H12 | 133.3° | 143.0° |
| C14 | N10 | C11 | H13 | 105.5° | 94.7° |
| C19 | C18 | C17 | H3 | 179.9° | 180.0° |
| C18 | C19 | C20 | H4 | 179.8° | 180.0° |
| H1 | C13 | C12 | H14 | 35.9° | 159.0° |
| H1 | C13 | C12 | H15 | 158.0° | 35.2° |
| H1 | C13 | C14 | H16 | 27.6° | 144.3° |
| H2 | C13 | C12 | H14 | 86.0° | 35.7° |
| H2 | C13 | C12 | H15 | 36.2° | 88.1° |
| H2 | C13 | C14 | H16 | 94.2° | 21.0° |
| H3 | C17 | C16 | H17 | 0.3° | 0.1° |
| H3 | C17 | C18 | H18 | 0.1° | 0.0° |
| H4 | C20 | C19 | H19 | 0.2° | 0.1° |
| H9 | C06 | C07 | H10 | 166.8° | 175.0° |
| H9 | C06 | C07 | H11 | 75.8° | 65.1° |
| H9 | C06 | N21 | H30 | 59.2° | 56.1° |
| H9 | C06 | N21 | H5 | 60.8° | 180.0° |
| H9 | C06 | C04 | OXT | 22.8° | 40.1° |
| H12 | C11 | C12 | H14 | 91.4° | 37.7° |
| H12 | C11 | C12 | H15 | 30.8° | 86.1° |
| H13 | C11 | C12 | H14 | 29.8° | 160.1° |
| H13 | C11 | C12 | H15 | 152.0° | 36.3° |
| H18 | C18 | C19 | H19 | 0.1° | 0.0° |
