3D6
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| N08 | C07 | sing | 1.47Å | 1.46Å | |
| C07 | C06 | sing | 1.53Å | 1.54Å | |
| C06 | C05 | sing | 1.53Å | 1.54Å | |
| C05 | C04 | sing | 1.53Å | 1.54Å | |
| N01 | C02 | sing | 1.35Å | 1.46Å | |
| C04 | C03 | sing | 1.53Å | 1.54Å | |
| C02 | C03 | sing | 1.51Å | 1.55Å | |
| C02 | O23 | doub | 1.21Å | 1.19Å | |
| C03 | N09 | sing | 1.47Å | 1.48Å | |
| C22 | C21 | doub | 1.38Å | 1.38Å | Aromatic |
| C22 | C11 | sing | 1.38Å | 1.40Å | Aromatic |
| N09 | C10 | sing | 1.47Å | 1.47Å | |
| C21 | C14 | sing | 1.39Å | 1.39Å | Aromatic |
| C10 | C11 | sing | 1.51Å | 1.54Å | |
| C11 | C12 | doub | 1.38Å | 1.39Å | Aromatic |
| C20 | N19 | doub | 1.32Å | 1.32Å | Aromatic |
| C20 | C15 | sing | 1.39Å | 1.39Å | Aromatic |
| N19 | C18 | sing | 1.32Å | 1.33Å | Aromatic |
| C14 | C15 | sing | 1.48Å | 1.53Å | |
| C14 | C13 | doub | 1.39Å | 1.39Å | Aromatic |
| C15 | C16 | doub | 1.40Å | 1.40Å | Aromatic |
| C18 | C17 | doub | 1.38Å | 1.39Å | Aromatic |
| C12 | C13 | sing | 1.38Å | 1.39Å | Aromatic |
| C16 | C17 | sing | 1.38Å | 1.39Å | Aromatic |
| C10 | H1 | sing | 1.09Å | 1.10Å | |
| C10 | H2 | sing | 1.09Å | 1.10Å | |
| C13 | H3 | sing | 1.08Å | 1.08Å | |
| C17 | H4 | sing | 1.08Å | 1.08Å | |
| C20 | H5 | sing | 1.08Å | 1.08Å | |
| C21 | H6 | sing | 1.08Å | 1.08Å | |
| C22 | H7 | sing | 1.08Å | 1.08Å | |
| N01 | H8 | sing | 0.97Å | 1.00Å | |
| N01 | H9 | sing | 0.97Å | 1.00Å | |
| C03 | H10 | sing | 1.09Å | 1.10Å | |
| C04 | H11 | sing | 1.09Å | 1.10Å | |
| C04 | H12 | sing | 1.09Å | 1.10Å | |
| C05 | H13 | sing | 1.09Å | 1.10Å | |
| C05 | H14 | sing | 1.09Å | 1.10Å | |
| C06 | H15 | sing | 1.09Å | 1.10Å | |
| C06 | H16 | sing | 1.09Å | 1.10Å | |
| C07 | H17 | sing | 1.09Å | 1.10Å | |
| C07 | H18 | sing | 1.09Å | 1.10Å | |
| N08 | H19 | sing | 1.01Å | 1.00Å | |
| N08 | H20 | sing | 1.01Å | 1.00Å | |
| N09 | H22 | sing | 1.01Å | 1.00Å | |
| C12 | H24 | sing | 1.08Å | 1.08Å | |
| C16 | H25 | sing | 1.08Å | 1.08Å | |
| C18 | H26 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| N08 | C07 | C06 | 113.9° | 109.5° |
| N08 | C07 | H17 | 108.4° | 109.5° |
| N08 | C07 | H18 | 108.3° | 109.5° |
| C07 | N08 | H19 | 109.5° | 111.0° |
| C07 | N08 | H20 | 109.5° | 111.0° |
| C07 | C06 | C05 | 113.1° | 109.5° |
| C07 | C06 | H15 | 108.6° | 109.5° |
| C07 | C06 | H16 | 108.6° | 109.5° |
| C06 | C07 | H17 | 108.3° | 109.5° |
| C06 | C07 | H18 | 108.4° | 109.4° |
| C06 | C05 | C04 | 112.3° | 109.5° |
| C06 | C05 | H13 | 108.8° | 109.5° |
| C06 | C05 | H14 | 108.8° | 109.5° |
| C05 | C06 | H15 | 108.6° | 109.5° |
| C05 | C06 | H16 | 108.5° | 109.5° |
| C05 | C04 | C03 | 116.8° | 109.5° |
| C05 | C04 | H11 | 107.6° | 109.5° |
| C05 | C04 | H12 | 107.6° | 109.4° |
| C04 | C05 | H13 | 108.8° | 109.5° |
| C04 | C05 | H14 | 108.8° | 109.5° |
| N01 | C02 | C03 | 119.9° | 120.0° |
| N01 | C02 | O23 | 118.6° | 120.1° |
| C02 | N01 | H8 | 120.0° | 120.0° |
| C02 | N01 | H9 | 120.0° | 119.9° |
| C04 | C03 | C02 | 110.4° | 109.5° |
| C04 | C03 | N09 | 112.1° | 109.5° |
| C04 | C03 | H10 | 106.8° | 109.5° |
| C03 | C04 | H11 | 107.6° | 109.5° |
| C03 | C04 | H12 | 107.6° | 109.5° |
| C03 | C02 | O23 | 121.5° | 120.0° |
| C02 | C03 | N09 | 113.0° | 109.4° |
| C02 | C03 | H10 | 106.7° | 109.5° |
| C03 | N09 | C10 | 115.0° | 111.1° |
| N09 | C03 | H10 | 107.5° | 109.4° |
| C03 | N09 | H22 | 108.1° | 111.0° |
| C21 | C22 | C11 | 121.2° | 120.1° |
| C22 | C21 | C14 | 119.2° | 119.9° |
| C22 | C21 | H6 | 120.4° | 120.1° |
| C21 | C22 | H7 | 119.4° | 119.9° |
| C22 | C11 | C10 | 119.2° | 119.9° |
| C22 | C11 | C12 | 119.6° | 120.2° |
| C11 | C22 | H7 | 119.4° | 120.0° |
| N09 | C10 | C11 | 111.9° | 109.5° |
| N09 | C10 | H1 | 108.9° | 109.5° |
| N09 | C10 | H2 | 108.8° | 109.5° |
| C10 | N09 | H22 | 108.1° | 111.0° |
| C21 | C14 | C15 | 117.8° | 120.1° |
| C21 | C14 | C13 | 120.2° | 119.8° |
| C14 | C21 | H6 | 120.4° | 120.0° |
| C10 | C11 | C12 | 121.2° | 119.9° |
| C11 | C10 | H1 | 108.9° | 109.5° |
| C11 | C10 | H2 | 108.9° | 109.5° |
| C11 | C12 | C13 | 119.3° | 120.2° |
| C11 | C12 | H24 | 120.4° | 119.9° |
| N19 | C20 | C15 | 119.4° | 120.6° |
| C20 | N19 | C18 | 122.3° | 121.9° |
| N19 | C20 | H5 | 120.3° | 119.7° |
| C20 | C15 | C14 | 119.6° | 120.5° |
| C20 | C15 | C16 | 120.7° | 118.9° |
| C15 | C20 | H5 | 120.3° | 119.7° |
| N19 | C18 | C17 | 121.0° | 121.0° |
| N19 | C18 | H26 | 119.5° | 119.5° |
| C15 | C14 | C13 | 122.0° | 120.1° |
| C14 | C15 | C16 | 119.7° | 120.6° |
| C14 | C13 | C12 | 120.5° | 119.8° |
| C14 | C13 | H3 | 119.8° | 120.1° |
| C15 | C16 | C17 | 117.5° | 118.3° |
| C15 | C16 | H25 | 121.3° | 120.8° |
| C18 | C17 | C16 | 119.1° | 119.3° |
| C18 | C17 | H4 | 120.4° | 120.4° |
| C17 | C18 | H26 | 119.5° | 119.5° |
| C12 | C13 | H3 | 119.7° | 120.1° |
| C13 | C12 | H24 | 120.3° | 119.9° |
| C16 | C17 | H4 | 120.5° | 120.3° |
| C17 | C16 | H25 | 121.3° | 120.9° |
| H1 | C10 | H2 | 109.5° | 109.4° |
| H8 | N01 | H9 | 120.0° | 120.1° |
| H11 | C04 | H12 | 109.5° | 109.4° |
| H13 | C05 | H14 | 109.5° | 109.5° |
| H15 | C06 | H16 | 109.5° | 109.5° |
| H17 | C07 | H18 | 109.5° | 109.4° |
| H19 | N08 | H20 | 109.4° | 111.0° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| N08 | C07 | C06 | H17 | 120.7° | 120.0° |
| N08 | C07 | C06 | H18 | 120.6° | 120.0° |
| N08 | C07 | C06 | C05 | 179.6° | 180.0° |
| N08 | C07 | C06 | H15 | 59.9° | 60.0° |
| N08 | C07 | C06 | H16 | 59.0° | 60.0° |
| N08 | C07 | H17 | H18 | 118.0° | 120.1° |
| C07 | N08 | H19 | H20 | 120.0° | 124.0° |
| C07 | C06 | C05 | H15 | 120.5° | 120.0° |
| C07 | C06 | C05 | H16 | 120.5° | 120.0° |
| C07 | C06 | C05 | C04 | 75.6° | 180.0° |
| C07 | C06 | C05 | H13 | 163.9° | 60.0° |
| C07 | C06 | C05 | H14 | 44.8° | 60.0° |
| C07 | C06 | H15 | H16 | 118.4° | 120.0° |
| C06 | C07 | H17 | H18 | 118.0° | 119.9° |
| C06 | C07 | N08 | H19 | 180.0° | 56.1° |
| C06 | C07 | N08 | H20 | 60.0° | 179.9° |
| C06 | C05 | C04 | H13 | 120.4° | 120.0° |
| C06 | C05 | C04 | H14 | 120.4° | 120.0° |
| C06 | C05 | C04 | C03 | 142.0° | 180.0° |
| C06 | C05 | C04 | H11 | 20.9° | 60.0° |
| C06 | C05 | C04 | H12 | 97.0° | 60.0° |
| C06 | C05 | H13 | H14 | 118.7° | 120.0° |
| C05 | C06 | H15 | H16 | 118.3° | 120.0° |
| C05 | C06 | C07 | H17 | 58.9° | 60.0° |
| C05 | C06 | C07 | H18 | 59.8° | 60.0° |
| C05 | C04 | C03 | H11 | 121.1° | 120.0° |
| C05 | C04 | C03 | H12 | 121.0° | 120.0° |
| C05 | C04 | C03 | C02 | 104.4° | 175.0° |
| C05 | C04 | C03 | N09 | 128.6° | 65.0° |
| C05 | C04 | C03 | H10 | 11.2° | 55.0° |
| C05 | C04 | H11 | H12 | 116.7° | 119.9° |
| C04 | C05 | H13 | H14 | 118.7° | 120.0° |
| C04 | C05 | C06 | H15 | 44.9° | 60.0° |
| C04 | C05 | C06 | H16 | 163.8° | 60.0° |
| N01 | C02 | C03 | C04 | 45.8° | 60.0° |
| N01 | C02 | C03 | O23 | 179.7° | 180.0° |
| N01 | C02 | C03 | N09 | 172.2° | 180.0° |
| C02 | N01 | H8 | H9 | 180.0° | 180.0° |
| N01 | C02 | C03 | H10 | 69.8° | 60.0° |
| C04 | C03 | C02 | N09 | 126.5° | 120.0° |
| C04 | C03 | C02 | H10 | 115.6° | 120.1° |
| C04 | C03 | C02 | O23 | 134.5° | 120.0° |
| C04 | C03 | N09 | H10 | 117.0° | 120.0° |
| C04 | C03 | N09 | C10 | 53.9° | 155.0° |
| C03 | C04 | H11 | H12 | 116.7° | 120.0° |
| C03 | C04 | C05 | H13 | 97.6° | 60.0° |
| C03 | C04 | C05 | H14 | 21.6° | 60.0° |
| C04 | C03 | N09 | H22 | 66.9° | 81.0° |
| C02 | C03 | N09 | H10 | 117.4° | 120.0° |
| C02 | C03 | N09 | C10 | 71.7° | 85.0° |
| C03 | C02 | N01 | H8 | 179.7° | 0.0° |
| C03 | C02 | N01 | H9 | 0.3° | 180.0° |
| C02 | C03 | C04 | H11 | 16.7° | 65.0° |
| C02 | C03 | C04 | H12 | 134.6° | 55.0° |
| C02 | C03 | N09 | H22 | 167.5° | 39.0° |
| O23 | C02 | C03 | N09 | 8.0° | 0.0° |
| O23 | C02 | N01 | H8 | 0.0° | 180.0° |
| O23 | C02 | N01 | H9 | 180.0° | 0.1° |
| O23 | C02 | C03 | H10 | 109.9° | 120.0° |
| C03 | N09 | C10 | H22 | 120.8° | 124.0° |
| C03 | N09 | C10 | C11 | 112.2° | 180.0° |
| C03 | N09 | C10 | H1 | 127.4° | 60.0° |
| C03 | N09 | C10 | H2 | 8.2° | 60.0° |
| N09 | C03 | C04 | H11 | 110.3° | 55.0° |
| N09 | C03 | C04 | H12 | 7.6° | 175.0° |
| C21 | C22 | C11 | H7 | 180.0° | 179.6° |
| C22 | C21 | C14 | H6 | 180.0° | 179.9° |
| C21 | C22 | C11 | C10 | 179.7° | 180.0° |
| C21 | C22 | C11 | C12 | 0.4° | 0.3° |
| C22 | C21 | C14 | C15 | 179.4° | 179.9° |
| C22 | C21 | C14 | C13 | 0.6° | 0.1° |
| C22 | C11 | C10 | N09 | 86.6° | 90.0° |
| C11 | C22 | C21 | C14 | 0.4° | 0.3° |
| C22 | C11 | C10 | C12 | 179.9° | 179.7° |
| C22 | C11 | C12 | C13 | 0.5° | 0.0° |
| C22 | C11 | C10 | H1 | 153.1° | 30.0° |
| C22 | C11 | C10 | H2 | 33.8° | 150.0° |
| C11 | C22 | C21 | H6 | 179.6° | 179.8° |
| C22 | C11 | C12 | H24 | 179.5° | 180.0° |
| N09 | C10 | C11 | H1 | 120.4° | 120.0° |
| N09 | C10 | C11 | H2 | 120.4° | 120.0° |
| N09 | C10 | C11 | C12 | 93.5° | 89.8° |
| N09 | C10 | H1 | H2 | 118.9° | 120.0° |
| C10 | N09 | C03 | H10 | 170.9° | 35.0° |
| C21 | C14 | C15 | C20 | 39.5° | 0.3° |
| C21 | C14 | C15 | C13 | 178.7° | 180.0° |
| C21 | C14 | C15 | C16 | 138.2° | 180.0° |
| C21 | C14 | C13 | C12 | 0.8° | 0.2° |
| C21 | C14 | C13 | H3 | 179.2° | 180.0° |
| C14 | C21 | C22 | H7 | 179.6° | 180.0° |
| C10 | C11 | C12 | C13 | 179.5° | 179.7° |
| C11 | C10 | H1 | H2 | 118.9° | 120.0° |
| C10 | C11 | C22 | H7 | 0.3° | 0.3° |
| C11 | C10 | N09 | H22 | 8.6° | 56.0° |
| C10 | C11 | C12 | H24 | 0.5° | 0.2° |
| C11 | C12 | C13 | C14 | 0.7° | 0.3° |
| C11 | C12 | C13 | H24 | 180.0° | 179.9° |
| C12 | C11 | C10 | H1 | 26.9° | 150.2° |
| C12 | C11 | C10 | H2 | 146.1° | 30.3° |
| C11 | C12 | C13 | H3 | 179.3° | 180.0° |
| C12 | C11 | C22 | H7 | 179.6° | 179.9° |
| N19 | C20 | C15 | H5 | 180.0° | 180.0° |
| N19 | C20 | C15 | C14 | 179.1° | 179.8° |
| N19 | C20 | C15 | C16 | 1.4° | 0.0° |
| C20 | N19 | C18 | C17 | 0.1° | 0.0° |
| C20 | N19 | C18 | H26 | 179.9° | 179.9° |
| C15 | C20 | N19 | C18 | 0.7° | 0.0° |
| C20 | C15 | C14 | C16 | 177.7° | 179.7° |
| C20 | C15 | C14 | C13 | 141.8° | 179.7° |
| C20 | C15 | C16 | C17 | 1.4° | 0.0° |
| C20 | C15 | C16 | H25 | 178.6° | 180.0° |
| N19 | C18 | C17 | H26 | 180.0° | 179.9° |
| N19 | C18 | C17 | C16 | 0.1° | 0.0° |
| N19 | C18 | C17 | H4 | 180.0° | 179.9° |
| C18 | N19 | C20 | H5 | 179.3° | 180.0° |
| C15 | C14 | C13 | C12 | 179.5° | 179.8° |
| C14 | C15 | C16 | C17 | 179.0° | 179.7° |
| C15 | C14 | C13 | H3 | 0.5° | 0.0° |
| C14 | C15 | C20 | H5 | 0.9° | 0.2° |
| C15 | C14 | C21 | H6 | 0.6° | 0.1° |
| C14 | C15 | C16 | H25 | 1.0° | 0.3° |
| C13 | C14 | C15 | C16 | 40.6° | 0.0° |
| C14 | C13 | C12 | H3 | 180.0° | 179.7° |
| C13 | C14 | C21 | H6 | 179.4° | 179.9° |
| C14 | C13 | C12 | H24 | 179.3° | 179.8° |
| C15 | C16 | C17 | C18 | 0.7° | 0.1° |
| C15 | C16 | C17 | H25 | 180.0° | 180.0° |
| C15 | C16 | C17 | H4 | 179.3° | 179.9° |
| C16 | C15 | C20 | H5 | 178.6° | 180.0° |
| C18 | C17 | C16 | H4 | 180.0° | 179.9° |
| C18 | C17 | C16 | H25 | 179.3° | 179.9° |
| C16 | C17 | C18 | H26 | 179.9° | 180.0° |
| H1 | C10 | N09 | H22 | 111.7° | 176.0° |
| H2 | C10 | N09 | H22 | 129.0° | 64.0° |
| H3 | C13 | C12 | H24 | 0.7° | 0.1° |
| H4 | C17 | C16 | H25 | 0.7° | 0.1° |
| H4 | C17 | C18 | H26 | 0.1° | 0.1° |
| H6 | C21 | C22 | H7 | 0.4° | 0.2° |
| H10 | C03 | C04 | H11 | 132.2° | 175.0° |
| H10 | C03 | C04 | H12 | 109.9° | 65.0° |
| H10 | C03 | N09 | H22 | 50.1° | 159.0° |
| H11 | C04 | C05 | H13 | 141.3° | 179.9° |
| H11 | C04 | C05 | H14 | 99.5° | 60.0° |
| H12 | C04 | C05 | H13 | 23.4° | 60.0° |
| H12 | C04 | C05 | H14 | 142.6° | 180.0° |
| H13 | C05 | C06 | H15 | 75.5° | NaN° |
| H13 | C05 | C06 | H16 | 43.4° | 60.0° |
| H14 | C05 | C06 | H15 | 165.3° | 60.0° |
| H14 | C05 | C06 | H16 | 75.8° | 180.0° |
| H15 | C06 | C07 | H17 | 179.5° | 179.9° |
| H15 | C06 | C07 | H18 | 60.7° | 60.0° |
| H16 | C06 | C07 | H17 | 61.6° | 60.0° |
| H16 | C06 | C07 | H18 | 179.7° | 180.0° |
| H17 | C07 | N08 | H19 | 59.3° | 63.9° |
| H17 | C07 | N08 | H20 | 60.6° | 60.1° |
| H18 | C07 | N08 | H19 | 59.4° | 176.0° |
| H18 | C07 | N08 | H20 | 179.3° | 59.9° |
