JAR
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C1 | C2 | sing | 1.53Å | 1.52Å | |
| C1 | H1 | sing | 1.09Å | 1.10Å | |
| C1 | H1A | sing | 1.09Å | 1.10Å | |
| C1 | H1B | sing | 1.09Å | 1.10Å | |
| C3 | C2 | sing | 1.53Å | 1.52Å | |
| C2 | N4 | sing | 1.47Å | 1.49Å | |
| C2 | H2 | sing | 1.09Å | 1.10Å | |
| C3 | H3 | sing | 1.09Å | 1.10Å | |
| C3 | H3A | sing | 1.09Å | 1.10Å | |
| C3 | H3B | sing | 1.09Å | 1.10Å | |
| N4 | C13 | sing | 1.36Å | 1.34Å | Aromatic |
| N4 | N5 | sing | 1.40Å | 1.40Å | Aromatic |
| N5 | C6 | doub | 1.30Å | 1.36Å | Aromatic |
| C7 | C6 | sing | 1.41Å | 1.39Å | Aromatic |
| C6 | H6 | sing | 1.08Å | 1.08Å | |
| C13 | C7 | doub | 1.40Å | 1.39Å | Aromatic |
| C7 | C8 | sing | 1.46Å | 1.46Å | |
| N10 | C8 | sing | 1.35Å | 1.35Å | |
| C8 | O9 | doub | 1.22Å | 1.24Å | |
| C11 | N10 | sing | 1.36Å | 1.36Å | |
| N10 | HN10 | sing | 0.97Å | 1.00Å | |
| C14 | C11 | sing | 1.51Å | 1.50Å | |
| N12 | C11 | doub | 1.30Å | 1.30Å | |
| N12 | C13 | sing | 1.34Å | 1.41Å | |
| C16 | C14 | sing | 1.54Å | 1.53Å | |
| C26 | C14 | sing | 1.55Å | 1.53Å | |
| C14 | H14 | sing | 1.09Å | 1.10Å | |
| N17 | C16 | sing | 1.47Å | 1.47Å | |
| C16 | H16 | sing | 1.09Å | 1.10Å | |
| C16 | H16A | sing | 1.09Å | 1.10Å | |
| C18 | N17 | sing | 1.47Å | 1.45Å | |
| N17 | C25 | sing | 1.48Å | 1.42Å | |
| C19 | C18 | sing | 1.51Å | 1.54Å | |
| C18 | H18 | sing | 1.09Å | 1.10Å | |
| C18 | H18A | sing | 1.09Å | 1.10Å | |
| C24 | C19 | doub | 1.38Å | 1.39Å | Aromatic |
| C19 | C20 | sing | 1.38Å | 1.43Å | Aromatic |
| C21 | C20 | doub | 1.38Å | 1.43Å | Aromatic |
| C20 | H20 | sing | 1.08Å | 1.08Å | |
| C22 | C21 | sing | 1.38Å | 1.42Å | Aromatic |
| C21 | H21 | sing | 1.08Å | 1.08Å | |
| C23 | C22 | doub | 1.38Å | 1.41Å | Aromatic |
| C22 | H22 | sing | 1.08Å | 1.08Å | |
| C23 | C24 | sing | 1.38Å | 1.41Å | Aromatic |
| C23 | H23 | sing | 1.08Å | 1.08Å | |
| C24 | H24 | sing | 1.08Å | 1.08Å | |
| C25 | C26 | sing | 1.55Å | 1.51Å | |
| C25 | H25 | sing | 1.09Å | 1.10Å | |
| C25 | H25A | sing | 1.09Å | 1.10Å | |
| C26 | C28 | sing | 1.53Å | 1.53Å | |
| C26 | H26 | sing | 1.09Å | 1.10Å | |
| C28 | H28 | sing | 1.09Å | 1.10Å | |
| C28 | H28A | sing | 1.09Å | 1.10Å | |
| C28 | H28B | sing | 1.09Å | 1.10Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C2 | C1 | H1 | 109.5° | 109.5° |
| C2 | C1 | H1A | 109.5° | 109.5° |
| C2 | C1 | H1B | 109.5° | 109.5° |
| C1 | C2 | C3 | 114.3° | 109.4° |
| C1 | C2 | N4 | 110.7° | 109.5° |
| C1 | C2 | H2 | 105.3° | 109.5° |
| H1 | C1 | H1A | 109.5° | 109.5° |
| H1 | C1 | H1B | 109.4° | 109.4° |
| H1A | C1 | H1B | 109.5° | 109.5° |
| C3 | C2 | N4 | 109.7° | 109.5° |
| C3 | C2 | H2 | 106.3° | 109.5° |
| C2 | C3 | H3 | 109.5° | 109.5° |
| C2 | C3 | H3A | 109.5° | 109.5° |
| C2 | C3 | H3B | 109.5° | 109.5° |
| N4 | C2 | H2 | 110.3° | 109.5° |
| C2 | N4 | C13 | 125.0° | 125.8° |
| C2 | N4 | N5 | 122.3° | 125.8° |
| H3 | C3 | H3A | 109.4° | 109.5° |
| H3 | C3 | H3B | 109.4° | 109.5° |
| H3A | C3 | H3B | 109.5° | 109.4° |
| C13 | N4 | N5 | 112.6° | 108.4° |
| N4 | C13 | C7 | 104.8° | 106.6° |
| N4 | C13 | N12 | 129.4° | 134.3° |
| N4 | N5 | C6 | 104.8° | 109.5° |
| N5 | C6 | C7 | 108.9° | 108.3° |
| N5 | C6 | H6 | 125.6° | 125.8° |
| C7 | C6 | H6 | 125.5° | 125.9° |
| C6 | C7 | C13 | 108.9° | 107.3° |
| C6 | C7 | C8 | 136.8° | 134.6° |
| C13 | C7 | C8 | 114.1° | 118.1° |
| C7 | C13 | N12 | 125.8° | 119.1° |
| C7 | C8 | N10 | 116.1° | 117.5° |
| C7 | C8 | O9 | 124.9° | 121.2° |
| N10 | C8 | O9 | 119.0° | 121.3° |
| C8 | N10 | C11 | 126.8° | 120.3° |
| C8 | N10 | HN10 | 116.6° | 119.8° |
| C11 | N10 | HN10 | 116.6° | 119.9° |
| N10 | C11 | C14 | 122.4° | 118.5° |
| N10 | C11 | N12 | 119.9° | 123.1° |
| C14 | C11 | N12 | 117.7° | 118.5° |
| C11 | C14 | C16 | 111.5° | 110.7° |
| C11 | C14 | C26 | 112.8° | 110.7° |
| C11 | C14 | H14 | 104.8° | 110.6° |
| C11 | N12 | C13 | 117.2° | 121.9° |
| C16 | C14 | C26 | 106.3° | 103.2° |
| C16 | C14 | H14 | 111.5° | 110.7° |
| C14 | C16 | N17 | 104.1° | 107.3° |
| C14 | C16 | H16 | 111.3° | 109.9° |
| C14 | C16 | H16A | 111.3° | 109.9° |
| C26 | C14 | H14 | 110.2° | 110.7° |
| C14 | C26 | C25 | 102.5° | 101.5° |
| C14 | C26 | C28 | 115.5° | 111.2° |
| C14 | C26 | H26 | 113.3° | 110.8° |
| N17 | C16 | H16 | 111.3° | 109.9° |
| N17 | C16 | H16A | 111.3° | 110.0° |
| C16 | N17 | C18 | 108.7° | 111.0° |
| C16 | N17 | C25 | 107.3° | 108.6° |
| H16 | C16 | H16A | 107.6° | 109.9° |
| C18 | N17 | C25 | 108.2° | 111.0° |
| N17 | C18 | C19 | 107.7° | 109.5° |
| N17 | C18 | H18 | 110.1° | 109.5° |
| N17 | C18 | H18A | 110.1° | 109.5° |
| N17 | C25 | C26 | 104.4° | 104.9° |
| N17 | C25 | H25 | 111.2° | 110.4° |
| N17 | C25 | H25A | 111.2° | 110.4° |
| C19 | C18 | H18 | 110.1° | 109.4° |
| C19 | C18 | H18A | 110.1° | 109.5° |
| C18 | C19 | C24 | 120.0° | 120.0° |
| C18 | C19 | C20 | 119.4° | 120.0° |
| H18 | C18 | H18A | 108.9° | 109.4° |
| C24 | C19 | C20 | 120.6° | 120.1° |
| C19 | C24 | C23 | 119.2° | 120.0° |
| C19 | C24 | H24 | 120.4° | 120.1° |
| C19 | C20 | C21 | 120.5° | 119.9° |
| C19 | C20 | H20 | 119.8° | 120.0° |
| C21 | C20 | H20 | 119.8° | 120.0° |
| C20 | C21 | C22 | 118.3° | 120.0° |
| C20 | C21 | H21 | 120.9° | 120.0° |
| C22 | C21 | H21 | 120.9° | 120.0° |
| C21 | C22 | C23 | 120.2° | 119.9° |
| C21 | C22 | H22 | 119.9° | 120.0° |
| C23 | C22 | H22 | 119.9° | 120.0° |
| C22 | C23 | C24 | 121.2° | 120.1° |
| C22 | C23 | H23 | 119.4° | 119.9° |
| C24 | C23 | H23 | 119.4° | 120.0° |
| C23 | C24 | H24 | 120.4° | 120.0° |
| C26 | C25 | H25 | 111.2° | 110.4° |
| C26 | C25 | H25A | 111.2° | 110.2° |
| C25 | C26 | C28 | 117.1° | 111.0° |
| C25 | C26 | H26 | 111.6° | 111.0° |
| H25 | C25 | H25A | 107.7° | 110.4° |
| C28 | C26 | H26 | 97.4° | 110.9° |
| C26 | C28 | H28 | 109.5° | 109.5° |
| C26 | C28 | H28A | 109.5° | 109.5° |
| C26 | C28 | H28B | 109.5° | 109.4° |
| H28 | C28 | H28A | 109.4° | 109.5° |
| H28 | C28 | H28B | 109.5° | 109.5° |
| H28A | C28 | H28B | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C2 | C1 | H1 | H1A | 120.0° | 120.0° |
| C2 | C1 | H1 | H1B | 120.0° | 120.0° |
| C2 | C1 | H1A | H1B | 120.0° | 120.0° |
| C1 | C2 | C3 | N4 | 125.1° | 120.0° |
| C1 | C2 | C3 | H2 | 115.7° | 120.0° |
| C1 | C2 | N4 | H2 | 116.1° | 120.0° |
| C1 | C2 | C3 | H3 | 180.0° | 60.0° |
| C1 | C2 | C3 | H3A | 60.0° | 180.0° |
| C1 | C2 | C3 | H3B | 60.0° | 60.0° |
| C1 | C2 | N4 | C13 | 135.8° | 120.0° |
| C1 | C2 | N4 | N5 | 40.8° | 59.6° |
| H1 | C1 | H1A | H1B | 120.0° | 119.9° |
| H1 | C1 | C2 | C3 | 180.0° | 180.0° |
| H1 | C1 | C2 | N4 | 55.4° | 60.0° |
| H1 | C1 | C2 | H2 | 63.7° | 60.0° |
| H1A | C1 | C2 | C3 | 60.0° | 60.0° |
| H1A | C1 | C2 | N4 | 64.6° | 60.0° |
| H1A | C1 | C2 | H2 | 176.3° | 180.0° |
| H1B | C1 | C2 | C3 | 60.0° | 60.0° |
| H1B | C1 | C2 | N4 | 175.4° | 180.0° |
| H1B | C1 | C2 | H2 | 56.3° | 60.0° |
| C3 | C2 | N4 | H2 | 116.8° | 120.0° |
| C2 | C3 | H3 | H3A | 120.0° | 120.0° |
| C2 | C3 | H3 | H3B | 120.0° | 120.0° |
| C2 | C3 | H3A | H3B | 120.0° | 120.0° |
| C3 | C2 | N4 | C13 | 97.1° | 120.0° |
| C3 | C2 | N4 | N5 | 86.3° | 60.3° |
| N4 | C2 | C3 | H3 | 54.9° | 60.0° |
| N4 | C2 | C3 | H3A | 174.9° | 60.0° |
| N4 | C2 | C3 | H3B | 65.1° | 180.0° |
| C2 | N4 | C13 | N5 | 176.9° | 179.7° |
| C2 | N4 | N5 | C6 | 179.3° | 180.0° |
| C2 | N4 | C13 | C7 | 179.0° | 179.9° |
| C2 | N4 | C13 | N12 | 0.2° | 0.8° |
| H2 | C2 | C3 | H3 | 64.3° | 180.0° |
| H2 | C2 | C3 | H3A | 55.7° | 60.0° |
| H2 | C2 | C3 | H3B | 175.7° | 59.9° |
| H2 | C2 | N4 | C13 | 19.7° | 0.0° |
| H2 | C2 | N4 | N5 | 156.9° | 179.7° |
| H3 | C3 | H3A | H3B | 119.9° | 120.0° |
| C13 | N4 | N5 | C6 | 2.3° | 0.3° |
| N4 | C13 | C7 | C6 | 1.0° | 0.4° |
| N4 | C13 | C7 | N12 | 178.9° | 179.3° |
| N4 | C13 | C7 | C8 | 176.7° | 179.8° |
| N4 | C13 | N12 | C11 | 177.7° | 179.6° |
| N4 | N5 | C6 | C7 | 1.6° | 0.0° |
| N4 | N5 | C6 | H6 | 178.4° | 179.9° |
| N5 | N4 | C13 | C7 | 2.1° | 0.5° |
| N5 | N4 | C13 | N12 | 176.7° | 179.6° |
| N5 | C6 | C7 | H6 | 180.0° | 180.0° |
| N5 | C6 | C7 | C13 | 0.4° | 0.2° |
| N5 | C6 | C7 | C8 | 173.9° | 179.9° |
| C6 | C7 | C13 | C8 | 175.7° | 179.8° |
| C6 | C7 | C8 | N10 | 176.4° | 179.9° |
| C6 | C7 | C8 | O9 | 4.7° | 0.0° |
| C6 | C7 | C13 | N12 | 177.8° | 179.7° |
| H6 | C6 | C7 | C13 | 179.6° | 179.8° |
| H6 | C6 | C7 | C8 | 6.1° | 0.1° |
| C13 | C7 | C8 | N10 | 2.4° | 0.3° |
| C13 | C7 | C8 | O9 | 178.8° | 179.7° |
| C7 | C13 | N12 | C11 | 0.9° | 0.5° |
| C7 | C8 | N10 | O9 | 178.9° | 179.9° |
| C7 | C8 | N10 | C11 | 1.7° | 0.0° |
| C7 | C8 | N10 | HN10 | 178.3° | 180.0° |
| C8 | C7 | C13 | N12 | 2.1° | 0.5° |
| C8 | N10 | C11 | HN10 | 180.0° | 179.9° |
| C8 | N10 | C11 | C14 | 177.8° | 180.0° |
| C8 | N10 | C11 | N12 | 0.4° | 0.1° |
| O9 | C8 | N10 | C11 | 179.4° | 180.0° |
| O9 | C8 | N10 | HN10 | 0.6° | 0.1° |
| N10 | C11 | C14 | N12 | 177.5° | 180.0° |
| N10 | C11 | N12 | C13 | 0.1° | 0.2° |
| N10 | C11 | C14 | C16 | 111.9° | 88.8° |
| N10 | C11 | C14 | C26 | 128.7° | 157.4° |
| N10 | C11 | C14 | H14 | 8.8° | 34.3° |
| HN10 | N10 | C11 | C14 | 2.1° | 0.1° |
| HN10 | N10 | C11 | N12 | 179.6° | 180.0° |
| C14 | C11 | N12 | C13 | 177.5° | 179.7° |
| C11 | C14 | C16 | C26 | 123.3° | 118.5° |
| C11 | C14 | C16 | H14 | 116.7° | 123.1° |
| C11 | C14 | C26 | H14 | 116.7° | 123.0° |
| C11 | C14 | C16 | N17 | 118.5° | 140.7° |
| C11 | C14 | C16 | H16 | 1.4° | 21.3° |
| C11 | C14 | C16 | H16A | 121.4° | 99.8° |
| C11 | C14 | C26 | C25 | 140.6° | 153.9° |
| C11 | C14 | C26 | C28 | 90.9° | 87.9° |
| C11 | C14 | C26 | H26 | 20.2° | 35.9° |
| N12 | C11 | C14 | C16 | 65.6° | 91.2° |
| N12 | C11 | C14 | C26 | 53.8° | 22.6° |
| N12 | C11 | C14 | H14 | 173.6° | 145.7° |
| C16 | C14 | C26 | H14 | 120.9° | 118.5° |
| C14 | C16 | N17 | H16 | 120.0° | 119.4° |
| C14 | C16 | N17 | H16A | 120.0° | 119.5° |
| C14 | C16 | H16 | H16A | 122.2° | 121.0° |
| C14 | C16 | N17 | C18 | 144.7° | 123.3° |
| C14 | C16 | N17 | C25 | 27.9° | 1.0° |
| C16 | C14 | C26 | C25 | 18.2° | 35.4° |
| C16 | C14 | C26 | C28 | 146.6° | 153.6° |
| C16 | C14 | C26 | H26 | 102.2° | 82.5° |
| C26 | C14 | C16 | N17 | 4.7° | 22.2° |
| C26 | C14 | C16 | H16 | 124.7° | 97.2° |
| C26 | C14 | C16 | H16A | 115.3° | 141.7° |
| C14 | C26 | C25 | N17 | 35.5° | 36.8° |
| C14 | C26 | C25 | C28 | 127.4° | 118.3° |
| C14 | C26 | C25 | H26 | 121.6° | 117.8° |
| C14 | C26 | C25 | H25 | 155.5° | 155.8° |
| C14 | C26 | C25 | H25A | 84.5° | 82.1° |
| C14 | C26 | C28 | H26 | 120.3° | 123.8° |
| C14 | C26 | C28 | H28 | 180.0° | 53.8° |
| C14 | C26 | C28 | H28A | 60.0° | 66.2° |
| C14 | C26 | C28 | H28B | 60.0° | 173.7° |
| H14 | C14 | C16 | N17 | 124.8° | 96.3° |
| H14 | C14 | C16 | H16 | 115.3° | 144.3° |
| H14 | C14 | C16 | H16A | 4.7° | 23.3° |
| H14 | C14 | C26 | C25 | 102.7° | 83.0° |
| H14 | C14 | C26 | C28 | 25.7° | 35.1° |
| H14 | C14 | C26 | H26 | 136.9° | 159.0° |
| N17 | C16 | H16 | H16A | 122.2° | 121.2° |
| C16 | N17 | C18 | C25 | 116.2° | 120.8° |
| C16 | N17 | C18 | C19 | 69.0° | 170.0° |
| C16 | N17 | C18 | H18 | 51.0° | 50.0° |
| C16 | N17 | C18 | H18A | 171.0° | 69.9° |
| C16 | N17 | C25 | C26 | 40.5° | 24.0° |
| C16 | N17 | C25 | H25 | 160.5° | 142.9° |
| C16 | N17 | C25 | H25A | 79.5° | 94.7° |
| H16 | C16 | N17 | C18 | 95.3° | 117.3° |
| H16 | C16 | N17 | C25 | 147.9° | 120.5° |
| H16A | C16 | N17 | C18 | 24.7° | 3.8° |
| H16A | C16 | N17 | C25 | 92.1° | 118.5° |
| N17 | C18 | C19 | H18 | 120.0° | 120.0° |
| N17 | C18 | C19 | H18A | 120.0° | 120.1° |
| N17 | C18 | H18 | H18A | 120.7° | 120.0° |
| N17 | C18 | C19 | C24 | 54.2° | 90.2° |
| N17 | C18 | C19 | C20 | 125.8° | 89.9° |
| C18 | N17 | C25 | C26 | 157.6° | 146.3° |
| C18 | N17 | C25 | H25 | 82.4° | 94.8° |
| C18 | N17 | C25 | H25A | 37.6° | 27.6° |
| C25 | N17 | C18 | C19 | 174.8° | 69.2° |
| C25 | N17 | C18 | H18 | 65.2° | 170.9° |
| C25 | N17 | C18 | H18A | 54.8° | 50.9° |
| N17 | C25 | C26 | H25 | 120.0° | 118.9° |
| N17 | C25 | C26 | H25A | 120.0° | 118.9° |
| N17 | C25 | H25 | H25A | 122.0° | 122.4° |
| N17 | C25 | C26 | C28 | 162.9° | 155.2° |
| N17 | C25 | C26 | H26 | 86.1° | 81.0° |
| C19 | C18 | H18 | H18A | 120.7° | 119.9° |
| C18 | C19 | C24 | C20 | 180.0° | 179.8° |
| C18 | C19 | C20 | C21 | 179.9° | 179.9° |
| C18 | C19 | C20 | H20 | 0.1° | 0.1° |
| C18 | C19 | C24 | C23 | 179.5° | 179.7° |
| C18 | C19 | C24 | H24 | 0.5° | 0.2° |
| H18 | C18 | C19 | C24 | 174.3° | 149.8° |
| H18 | C18 | C19 | C20 | 5.8° | 30.1° |
| H18A | C18 | C19 | C24 | 65.8° | 29.9° |
| H18A | C18 | C19 | C20 | 114.2° | 150.0° |
| C24 | C19 | C20 | C21 | 0.1° | 0.3° |
| C24 | C19 | C20 | H20 | 179.9° | 179.7° |
| C19 | C24 | C23 | C22 | 0.3° | 0.5° |
| C19 | C24 | C23 | H24 | 180.0° | 179.5° |
| C19 | C24 | C23 | H23 | 179.7° | 179.7° |
| C19 | C20 | C21 | H20 | 180.0° | 180.0° |
| C19 | C20 | C21 | C22 | 0.5° | 0.0° |
| C19 | C20 | C21 | H21 | 179.5° | 180.0° |
| C20 | C19 | C24 | C23 | 0.4° | 0.5° |
| C20 | C19 | C24 | H24 | 179.6° | 180.0° |
| C20 | C21 | C22 | H21 | 180.0° | 179.9° |
| C20 | C21 | C22 | C23 | 0.6° | 0.0° |
| C20 | C21 | C22 | H22 | 179.4° | 180.0° |
| H20 | C20 | C21 | C22 | 179.6° | 180.0° |
| H20 | C20 | C21 | H21 | 0.4° | 0.0° |
| C21 | C22 | C23 | H22 | 180.0° | 180.0° |
| C21 | C22 | C23 | C24 | 0.2° | 0.2° |
| C21 | C22 | C23 | H23 | 179.8° | 180.0° |
| H21 | C21 | C22 | C23 | 179.4° | 180.0° |
| H21 | C21 | C22 | H22 | 0.6° | 0.0° |
| C22 | C23 | C24 | H23 | 180.0° | 179.8° |
| C22 | C23 | C24 | H24 | 179.7° | 180.0° |
| H22 | C22 | C23 | C24 | 179.8° | 179.8° |
| H22 | C22 | C23 | H23 | 0.2° | 0.0° |
| H23 | C23 | C24 | H24 | 0.3° | 0.2° |
| C26 | C25 | H25 | H25A | 122.1° | 122.1° |
| C25 | C26 | C28 | H26 | 118.9° | 123.9° |
| C25 | C26 | C28 | H28 | 59.2° | 58.5° |
| C25 | C26 | C28 | H28A | 60.8° | 178.5° |
| C25 | C26 | C28 | H28B | 179.2° | 61.5° |
| H25 | C25 | C26 | C28 | 77.1° | 85.9° |
| H25 | C25 | C26 | H26 | 33.9° | 37.9° |
| H25A | C25 | C26 | C28 | 42.9° | 36.3° |
| H25A | C25 | C26 | H26 | 153.9° | 160.1° |
| C26 | C28 | H28 | H28A | 120.0° | 120.0° |
| C26 | C28 | H28 | H28B | 120.0° | 120.0° |
| C26 | C28 | H28A | H28B | 120.0° | 120.0° |
| H26 | C26 | C28 | H28 | 59.7° | 177.6° |
| H26 | C26 | C28 | H28A | 179.7° | 57.6° |
| H26 | C26 | C28 | H28B | 60.3° | 62.4° |
| H28 | C28 | H28A | H28B | 120.0° | 120.0° |
