JSK
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| N07 | N06 | doub | 1.24Å | 1.29Å | |
| N06 | N05 | sing | 1.40Å | 1.32Å | |
| N05 | C16 | sing | 1.47Å | 1.56Å | |
| C15 | C16 | sing | 1.53Å | 1.58Å | |
| C15 | O04 | sing | 1.43Å | 1.43Å | |
| O04 | C14 | sing | 1.43Å | 1.41Å | |
| C14 | C13 | sing | 1.53Å | 1.54Å | |
| C13 | O03 | sing | 1.43Å | 1.44Å | |
| O03 | C11 | sing | 1.36Å | 1.43Å | |
| C11 | C12 | doub | 1.39Å | 1.41Å | Aromatic |
| C11 | C10 | sing | 1.39Å | 1.43Å | Aromatic |
| C12 | C06 | sing | 1.38Å | 1.40Å | Aromatic |
| C10 | C02 | doub | 1.38Å | 1.44Å | Aromatic |
| C06 | C07 | doub | 1.39Å | 1.45Å | Aromatic |
| C02 | C07 | sing | 1.39Å | 1.44Å | Aromatic |
| C07 | C08 | sing | 1.49Å | 1.37Å | |
| C08 | N04 | sing | 1.34Å | 1.31Å | Aromatic |
| C08 | C09 | doub | 1.36Å | 1.55Å | Aromatic |
| N04 | N03 | doub | 1.29Å | 1.29Å | Aromatic |
| C09 | N02 | sing | 1.35Å | 1.51Å | Aromatic |
| N03 | N02 | sing | 1.29Å | 1.31Å | Aromatic |
| N02 | C01 | sing | 1.46Å | 1.54Å | |
| C01 | C17 | sing | 1.53Å | 1.54Å | |
| C17 | N01 | sing | 1.49Å | 1.52Å | |
| C17 | C05 | sing | 1.54Å | 1.53Å | |
| N01 | C03 | sing | 1.49Å | 1.45Å | |
| C05 | O01 | sing | 1.43Å | 1.48Å | |
| C05 | C04 | sing | 1.54Å | 1.55Å | |
| C03 | C04 | sing | 1.54Å | 1.61Å | |
| C04 | O02 | sing | 1.43Å | 1.44Å | |
| C01 | H1 | sing | 1.09Å | 1.10Å | |
| C01 | H2 | sing | 1.09Å | 1.10Å | |
| C02 | H3 | sing | 1.08Å | 1.08Å | |
| C03 | H4 | sing | 1.09Å | 1.10Å | |
| C03 | H5 | sing | 1.09Å | 1.10Å | |
| C04 | H6 | sing | 1.09Å | 1.10Å | |
| C05 | H7 | sing | 1.09Å | 1.10Å | |
| C06 | H8 | sing | 1.08Å | 1.08Å | |
| C09 | H9 | sing | 1.08Å | 1.08Å | |
| C10 | H10 | sing | 1.08Å | 1.08Å | |
| C12 | H11 | sing | 1.08Å | 1.08Å | |
| C13 | H12 | sing | 1.09Å | 1.10Å | |
| C13 | H13 | sing | 1.09Å | 1.10Å | |
| C14 | H14 | sing | 1.09Å | 1.10Å | |
| C14 | H15 | sing | 1.09Å | 1.10Å | |
| C15 | H16 | sing | 1.09Å | 1.10Å | |
| C15 | H17 | sing | 1.09Å | 1.10Å | |
| C16 | H18 | sing | 1.09Å | 1.10Å | |
| C16 | H19 | sing | 1.09Å | 1.10Å | |
| C17 | H20 | sing | 1.09Å | 1.10Å | |
| N01 | H21 | sing | 1.01Å | 1.00Å | |
| N05 | H23 | sing | 0.97Å | 1.00Å | |
| N07 | H24 | sing | 0.97Å | 1.00Å | |
| O01 | H25 | sing | 0.97Å | 0.95Å | |
| O02 | H26 | sing | 0.97Å | 0.95Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| N07 | N06 | N05 | 128.8° | 120.0° |
| N06 | N07 | H24 | 112.0° | 120.1° |
| N06 | N05 | C16 | 132.9° | 120.0° |
| N06 | N05 | H23 | 113.6° | 120.0° |
| N05 | C16 | C15 | 105.8° | 109.5° |
| N05 | C16 | H18 | 110.4° | 109.5° |
| N05 | C16 | H19 | 110.4° | 109.5° |
| C16 | N05 | H23 | 113.5° | 120.0° |
| C16 | C15 | O04 | 113.8° | 109.5° |
| C16 | C15 | H16 | 108.4° | 109.5° |
| C16 | C15 | H17 | 108.4° | 109.5° |
| C15 | C16 | H18 | 110.4° | 109.5° |
| C15 | C16 | H19 | 110.4° | 109.4° |
| C15 | O04 | C14 | 113.7° | 114.0° |
| O04 | C15 | H16 | 108.4° | 109.5° |
| O04 | C15 | H17 | 108.4° | 109.5° |
| O04 | C14 | C13 | 116.2° | 109.5° |
| O04 | C14 | H14 | 107.8° | 109.4° |
| O04 | C14 | H15 | 107.8° | 109.4° |
| C14 | C13 | O03 | 97.7° | 109.5° |
| C14 | C13 | H12 | 112.3° | 109.5° |
| C14 | C13 | H13 | 112.3° | 109.4° |
| C13 | C14 | H14 | 107.7° | 109.5° |
| C13 | C14 | H15 | 107.8° | 109.4° |
| C13 | O03 | C11 | 115.5° | 117.0° |
| O03 | C13 | H12 | 112.3° | 109.5° |
| O03 | C13 | H13 | 112.3° | 109.5° |
| O03 | C11 | C12 | 114.4° | 120.0° |
| O03 | C11 | C10 | 123.0° | 119.9° |
| C12 | C11 | C10 | 122.7° | 120.2° |
| C11 | C12 | C06 | 119.0° | 120.1° |
| C11 | C12 | H11 | 120.5° | 120.0° |
| C11 | C10 | C02 | 119.4° | 120.0° |
| C11 | C10 | H10 | 120.3° | 120.0° |
| C12 | C06 | C07 | 120.5° | 119.9° |
| C12 | C06 | H8 | 119.7° | 120.0° |
| C06 | C12 | H11 | 120.5° | 120.0° |
| C10 | C02 | C07 | 118.1° | 119.9° |
| C10 | C02 | H3 | 121.0° | 120.0° |
| C02 | C10 | H10 | 120.3° | 120.0° |
| C06 | C07 | C02 | 120.4° | 119.9° |
| C06 | C07 | C08 | 112.4° | 120.1° |
| C07 | C06 | H8 | 119.7° | 120.1° |
| C02 | C07 | C08 | 127.1° | 120.0° |
| C07 | C02 | H3 | 120.9° | 120.1° |
| C07 | C08 | N04 | 123.6° | 126.9° |
| C07 | C08 | C09 | 126.1° | 126.9° |
| N04 | C08 | C09 | 110.2° | 106.2° |
| C08 | N04 | N03 | 107.8° | 108.8° |
| C08 | C09 | N02 | 97.9° | 106.1° |
| C08 | C09 | H9 | 131.0° | 127.0° |
| N04 | N03 | N02 | 118.0° | 110.5° |
| C09 | N02 | N03 | 105.9° | 108.5° |
| C09 | N02 | C01 | 119.5° | 125.8° |
| N02 | C09 | H9 | 131.0° | 127.0° |
| N03 | N02 | C01 | 134.6° | 125.8° |
| N02 | C01 | C17 | 114.8° | 109.5° |
| N02 | C01 | H1 | 108.1° | 109.5° |
| N02 | C01 | H2 | 108.1° | 109.5° |
| C01 | C17 | N01 | 97.1° | 110.4° |
| C01 | C17 | C05 | 124.7° | 110.4° |
| C17 | C01 | H1 | 108.1° | 109.5° |
| C17 | C01 | H2 | 108.1° | 109.5° |
| C01 | C17 | H20 | 111.6° | 110.4° |
| N01 | C17 | C05 | 96.8° | 104.6° |
| C17 | N01 | C03 | 107.9° | 104.2° |
| N01 | C17 | H20 | 112.0° | 110.4° |
| C17 | N01 | H21 | 109.9° | 111.0° |
| C17 | C05 | O01 | 118.6° | 110.3° |
| C17 | C05 | C04 | 103.5° | 105.1° |
| C17 | C05 | H7 | 107.8° | 110.4° |
| C05 | C17 | H20 | 111.9° | 110.5° |
| N01 | C03 | C04 | 96.5° | 104.6° |
| N01 | C03 | H4 | 112.6° | 110.4° |
| N01 | C03 | H5 | 112.6° | 110.5° |
| C03 | N01 | H21 | 109.9° | 111.0° |
| O01 | C05 | C04 | 110.6° | 110.3° |
| O01 | C05 | H7 | 108.3° | 110.3° |
| C05 | O01 | H25 | 109.5° | 114.0° |
| C05 | C04 | C03 | 107.0° | 105.0° |
| C05 | C04 | O02 | 114.2° | 110.3° |
| C05 | C04 | H6 | 105.9° | 110.4° |
| C04 | C05 | H7 | 107.5° | 110.3° |
| C03 | C04 | O02 | 116.4° | 110.3° |
| C04 | C03 | H4 | 112.6° | 110.4° |
| C04 | C03 | H5 | 112.6° | 110.4° |
| C03 | C04 | H6 | 105.3° | 110.4° |
| O02 | C04 | H6 | 107.2° | 110.3° |
| C04 | O02 | H26 | 109.5° | 114.0° |
| H1 | C01 | H2 | 109.4° | 109.4° |
| H4 | C03 | H5 | 109.5° | 110.3° |
| H12 | C13 | H13 | 109.5° | 109.5° |
| H14 | C14 | H15 | 109.5° | 109.5° |
| H16 | C15 | H17 | 109.5° | 109.4° |
| H18 | C16 | H19 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| N07 | N06 | N05 | C16 | 75.9° | 180.0° |
| N07 | N06 | N05 | H23 | 104.0° | 0.0° |
| N06 | N05 | C16 | H23 | 180.0° | 180.0° |
| N06 | N05 | C16 | C15 | 36.9° | 180.0° |
| N06 | N05 | C16 | H18 | 156.3° | 60.0° |
| N06 | N05 | C16 | H19 | 82.5° | 60.0° |
| N05 | N06 | N07 | H24 | 0.0° | 0.0° |
| N05 | C16 | C15 | H18 | 119.4° | 120.0° |
| N05 | C16 | C15 | H19 | 119.4° | 120.0° |
| N05 | C16 | C15 | O04 | 171.1° | 65.0° |
| N05 | C16 | C15 | H16 | 68.3° | 175.0° |
| N05 | C16 | C15 | H17 | 50.4° | 55.0° |
| N05 | C16 | H18 | H19 | 121.7° | 120.0° |
| C16 | C15 | O04 | H16 | 120.6° | 120.1° |
| C16 | C15 | O04 | H17 | 120.6° | 120.0° |
| C16 | C15 | O04 | C14 | 71.4° | 180.0° |
| C16 | C15 | H16 | H17 | 118.1° | 120.0° |
| C15 | C16 | H18 | H19 | 121.7° | 120.0° |
| C15 | C16 | N05 | H23 | 143.2° | 0.0° |
| C15 | O04 | C14 | C13 | 174.5° | 180.0° |
| C15 | O04 | C14 | H14 | 64.6° | 60.0° |
| C15 | O04 | C14 | H15 | 53.5° | 60.0° |
| O04 | C15 | H16 | H17 | 118.0° | 120.0° |
| O04 | C15 | C16 | H18 | 51.6° | 175.0° |
| O04 | C15 | C16 | H19 | 69.5° | 55.0° |
| O04 | C14 | C13 | H14 | 121.0° | 120.0° |
| O04 | C14 | C13 | H15 | 121.0° | 119.9° |
| O04 | C14 | C13 | O03 | 150.6° | 65.0° |
| O04 | C14 | C13 | H12 | 91.4° | 175.0° |
| O04 | C14 | C13 | H13 | 32.6° | 55.1° |
| O04 | C14 | H14 | H15 | 116.9° | 120.0° |
| C14 | O04 | C15 | H16 | 168.0° | 60.0° |
| C14 | O04 | C15 | H17 | 49.3° | 60.0° |
| C14 | C13 | O03 | H12 | 118.0° | 120.0° |
| C14 | C13 | O03 | H13 | 118.0° | 120.0° |
| C14 | C13 | O03 | C11 | 179.5° | 180.0° |
| C14 | C13 | H12 | H13 | 125.5° | 120.0° |
| C13 | C14 | H14 | H15 | 116.9° | 120.0° |
| C13 | O03 | C11 | C12 | 157.9° | 180.0° |
| C13 | O03 | C11 | C10 | 22.6° | 0.2° |
| O03 | C13 | H12 | H13 | 125.5° | 120.0° |
| O03 | C13 | C14 | H14 | 29.6° | 175.0° |
| O03 | C13 | C14 | H15 | 88.4° | 55.0° |
| O03 | C11 | C12 | C10 | 179.4° | 179.8° |
| O03 | C11 | C12 | C06 | 179.3° | 180.0° |
| O03 | C11 | C10 | C02 | 179.0° | 179.7° |
| O03 | C11 | C10 | H10 | 1.1° | 0.2° |
| O03 | C11 | C12 | H11 | 0.8° | 0.2° |
| C11 | O03 | C13 | H12 | 61.5° | 60.0° |
| C11 | O03 | C13 | H13 | 62.4° | 60.0° |
| C11 | C12 | C06 | H11 | 180.0° | 179.7° |
| C12 | C11 | C10 | C02 | 0.4° | 0.1° |
| C11 | C12 | C06 | C07 | 1.2° | 0.5° |
| C11 | C12 | C06 | H8 | 178.8° | 180.0° |
| C12 | C11 | C10 | H10 | 179.5° | 180.0° |
| C10 | C11 | C12 | C06 | 0.2° | 0.2° |
| C11 | C10 | C02 | H10 | 180.0° | 179.9° |
| C11 | C10 | C02 | C07 | 0.7° | 0.1° |
| C11 | C10 | C02 | H3 | 179.3° | 179.7° |
| C10 | C11 | C12 | H11 | 179.8° | 179.9° |
| C12 | C06 | C07 | H8 | 180.0° | 179.6° |
| C12 | C06 | C07 | C02 | 2.3° | 0.5° |
| C12 | C06 | C07 | C08 | 178.1° | 179.5° |
| C10 | C02 | C07 | C06 | 2.0° | 0.2° |
| C10 | C02 | C07 | H3 | 180.0° | 179.7° |
| C10 | C02 | C07 | C08 | 177.1° | 179.8° |
| C06 | C07 | C02 | C08 | 175.1° | 180.0° |
| C06 | C07 | C08 | N04 | 4.7° | 179.9° |
| C06 | C07 | C08 | C09 | 170.9° | 0.4° |
| C06 | C07 | C02 | H3 | 178.0° | 179.9° |
| C07 | C06 | C12 | H11 | 178.8° | 179.8° |
| C02 | C07 | C08 | N04 | 179.9° | 0.1° |
| C02 | C07 | C08 | C09 | 4.6° | 179.7° |
| C02 | C07 | C06 | H8 | 177.7° | 180.0° |
| C07 | C02 | C10 | H10 | 179.4° | 180.0° |
| C07 | C08 | N04 | C09 | 176.1° | 179.7° |
| C07 | C08 | N04 | N03 | 178.6° | 179.9° |
| C07 | C08 | C09 | N02 | 177.5° | 180.0° |
| C08 | C07 | C02 | H3 | 2.9° | 0.0° |
| C08 | C07 | C06 | H8 | 1.9° | 0.1° |
| C07 | C08 | C09 | H9 | 2.5° | 0.2° |
| N04 | C08 | C09 | N02 | 1.5° | 0.3° |
| C08 | N04 | N03 | N02 | 2.7° | 0.4° |
| N04 | C08 | C09 | H9 | 178.5° | 179.8° |
| C09 | C08 | N04 | N03 | 2.4° | 0.4° |
| C08 | C09 | N02 | H9 | 180.0° | 179.9° |
| C08 | C09 | N02 | N03 | 0.0° | 0.1° |
| C08 | C09 | N02 | C01 | 179.6° | 180.0° |
| N04 | N03 | N02 | C09 | 1.6° | 0.2° |
| N04 | N03 | N02 | C01 | 178.9° | 179.8° |
| C09 | N02 | N03 | C01 | 179.5° | 179.9° |
| C09 | N02 | C01 | C17 | 76.6° | 125.0° |
| C09 | N02 | C01 | H1 | 44.2° | 4.9° |
| C09 | N02 | C01 | H2 | 162.6° | 115.0° |
| N03 | N02 | C01 | C17 | 102.8° | 54.9° |
| N03 | N02 | C01 | H1 | 136.4° | 175.0° |
| N03 | N02 | C01 | H2 | 18.0° | 65.0° |
| N03 | N02 | C09 | H9 | 180.0° | 180.0° |
| N02 | C01 | C17 | H1 | 120.8° | 120.1° |
| N02 | C01 | C17 | H2 | 120.8° | 120.0° |
| N02 | C01 | C17 | N01 | 85.0° | 66.5° |
| N02 | C01 | C17 | C05 | 171.6° | 178.4° |
| N02 | C01 | H1 | H2 | 117.6° | 120.0° |
| C01 | N02 | C09 | H9 | 0.4° | 0.1° |
| N02 | C01 | C17 | H20 | 32.1° | 55.8° |
| C01 | C17 | N01 | C05 | 126.3° | 118.7° |
| C01 | C17 | N01 | H20 | 116.8° | 122.4° |
| C01 | C17 | C05 | H20 | 139.5° | 122.5° |
| C01 | C17 | N01 | C03 | 178.0° | 158.2° |
| C01 | C17 | C05 | O01 | 95.3° | 98.5° |
| C01 | C17 | C05 | C04 | 141.8° | 142.6° |
| C17 | C01 | H1 | H2 | 117.6° | 120.0° |
| C01 | C17 | C05 | H7 | 28.1° | 23.7° |
| C01 | C17 | N01 | H21 | 62.2° | 38.6° |
| N01 | C17 | C05 | H20 | 117.0° | 118.8° |
| C17 | N01 | C03 | H21 | 119.8° | 119.6° |
| N01 | C17 | C05 | O01 | 161.2° | 142.8° |
| N01 | C17 | C05 | C04 | 38.2° | 23.8° |
| C17 | N01 | C03 | C04 | 45.3° | 39.5° |
| N01 | C17 | C01 | H1 | 154.2° | 53.5° |
| N01 | C17 | C01 | H2 | 35.8° | 173.5° |
| C17 | N01 | C03 | H4 | 163.2° | 79.3° |
| C17 | N01 | C03 | H5 | 72.5° | 158.4° |
| N01 | C17 | C05 | H7 | 75.4° | 95.0° |
| C05 | C17 | N01 | C03 | 55.7° | 39.5° |
| C17 | C05 | O01 | C04 | 119.3° | 115.7° |
| C17 | C05 | O01 | H7 | 123.1° | 122.3° |
| C17 | C05 | C04 | H7 | 113.9° | 119.0° |
| C17 | C05 | C04 | C03 | 13.8° | 0.0° |
| C17 | C05 | C04 | O02 | 116.6° | 118.9° |
| C05 | C17 | C01 | H1 | 50.8° | 61.6° |
| C05 | C17 | C01 | H2 | 67.6° | 58.4° |
| C17 | C05 | C04 | H6 | 125.7° | 119.0° |
| C05 | C17 | N01 | H21 | 64.1° | 80.1° |
| C17 | C05 | O01 | H25 | 180.0° | 177.1° |
| N01 | C03 | C04 | C05 | 18.0° | 23.9° |
| N01 | C03 | C04 | H4 | 117.8° | 118.8° |
| N01 | C03 | C04 | H5 | 117.8° | 118.9° |
| N01 | C03 | C04 | O02 | 147.0° | 142.8° |
| N01 | C03 | H4 | H5 | 126.1° | 122.4° |
| N01 | C03 | C04 | H6 | 94.4° | 95.1° |
| C03 | N01 | C17 | H20 | 61.2° | 79.4° |
| O01 | C05 | C04 | H7 | 118.1° | 122.1° |
| O01 | C05 | C04 | C03 | 141.8° | 118.9° |
| O01 | C05 | C04 | O02 | 11.5° | 0.0° |
| O01 | C05 | C04 | H6 | 106.2° | 122.1° |
| O01 | C05 | C17 | H20 | 44.2° | 24.0° |
| C05 | C04 | C03 | O02 | 129.1° | 118.9° |
| C05 | C04 | C03 | H6 | 112.4° | 119.0° |
| C05 | C04 | O02 | H6 | 117.0° | 122.2° |
| C05 | C04 | C03 | H4 | 135.8° | 94.9° |
| C05 | C04 | C03 | H5 | 99.9° | 142.8° |
| C04 | C05 | C17 | H20 | 78.8° | 95.0° |
| C04 | C05 | O01 | H25 | 60.7° | 61.4° |
| C05 | C04 | O02 | H26 | 180.0° | 177.1° |
| C03 | C04 | O02 | H6 | 117.5° | 122.2° |
| C04 | C03 | H4 | H5 | 126.1° | 122.3° |
| C03 | C04 | C05 | H7 | 100.1° | 119.0° |
| C04 | C03 | N01 | H21 | 74.5° | 80.1° |
| C03 | C04 | O02 | H26 | 54.5° | 61.5° |
| O02 | C04 | C03 | H4 | 95.2° | 23.9° |
| O02 | C04 | C03 | H5 | 29.2° | 98.4° |
| O02 | C04 | C05 | H7 | 129.5° | 122.1° |
| H1 | C01 | C17 | H20 | 88.7° | 175.9° |
| H2 | C01 | C17 | H20 | 152.9° | 64.1° |
| H3 | C02 | C10 | H10 | 0.6° | 0.2° |
| H4 | C03 | C04 | H6 | 23.4° | 146.1° |
| H4 | C03 | N01 | H21 | 43.4° | 161.1° |
| H5 | C03 | C04 | H6 | 147.7° | 23.7° |
| H5 | C03 | N01 | H21 | 167.7° | 38.8° |
| H6 | C04 | C05 | H7 | 11.8° | 0.0° |
| H6 | C04 | O02 | H26 | 63.0° | 60.7° |
| H7 | C05 | C17 | H20 | 167.6° | 146.1° |
| H7 | C05 | O01 | H25 | 56.9° | 60.7° |
| H8 | C06 | C12 | H11 | 1.2° | 0.2° |
| H12 | C13 | C14 | H14 | 147.6° | 55.0° |
| H12 | C13 | C14 | H15 | 29.6° | 65.0° |
| H13 | C13 | C14 | H14 | 88.4° | 64.9° |
| H13 | C13 | C14 | H15 | 153.6° | 175.0° |
| H16 | C15 | C16 | H18 | 172.3° | 55.0° |
| H16 | C15 | C16 | H19 | 51.1° | 65.0° |
| H17 | C15 | C16 | H18 | 69.0° | 65.0° |
| H17 | C15 | C16 | H19 | 169.9° | 175.0° |
| H18 | C16 | N05 | H23 | 23.8° | 120.0° |
| H19 | C16 | N05 | H23 | 97.4° | 120.0° |
| H20 | C17 | N01 | H21 | 179.0° | 161.0° |
