3D2
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C07 | C06 | sing | 1.53Å | 1.54Å | |
| C07 | N08 | sing | 1.47Å | 1.47Å | |
| C06 | C05 | sing | 1.53Å | 1.53Å | |
| C05 | C04 | sing | 1.53Å | 1.53Å | |
| C13 | C14 | doub | 1.38Å | 1.39Å | Aromatic |
| C13 | C12 | sing | 1.38Å | 1.40Å | Aromatic |
| C14 | C15 | sing | 1.39Å | 1.39Å | Aromatic |
| C04 | C03 | sing | 1.53Å | 1.54Å | |
| C12 | C11 | doub | 1.38Å | 1.39Å | Aromatic |
| C21 | N20 | doub | 1.32Å | 1.41Å | Aromatic |
| C21 | C16 | sing | 1.39Å | 1.39Å | Aromatic |
| C15 | C16 | sing | 1.48Å | 1.40Å | |
| C15 | C22 | doub | 1.39Å | 1.39Å | Aromatic |
| N20 | C19 | sing | 1.32Å | 1.40Å | Aromatic |
| C16 | C17 | doub | 1.40Å | 1.39Å | Aromatic |
| C11 | C22 | sing | 1.38Å | 1.40Å | Aromatic |
| C11 | C10 | sing | 1.51Å | 1.41Å | |
| C03 | N09 | sing | 1.47Å | 1.50Å | |
| C03 | C02 | sing | 1.51Å | 1.55Å | |
| O23 | C02 | doub | 1.21Å | 1.23Å | |
| N09 | C10 | sing | 1.47Å | 1.50Å | |
| C19 | C18 | doub | 1.38Å | 1.39Å | Aromatic |
| C02 | N01 | sing | 1.35Å | 1.33Å | |
| C17 | C18 | sing | 1.38Å | 1.40Å | Aromatic |
| C19 | H1 | sing | 1.08Å | 1.08Å | |
| C14 | H2 | sing | 1.08Å | 1.08Å | |
| C17 | H3 | sing | 1.08Å | 1.08Å | |
| C18 | H4 | sing | 1.08Å | 1.08Å | |
| C13 | H5 | sing | 1.08Å | 1.08Å | |
| C12 | H6 | sing | 1.08Å | 1.08Å | |
| C22 | H7 | sing | 1.08Å | 1.08Å | |
| C10 | H8 | sing | 1.09Å | 1.10Å | |
| C10 | H9 | sing | 1.09Å | 1.10Å | |
| C21 | H10 | sing | 1.08Å | 1.08Å | |
| N09 | H11 | sing | 1.01Å | 1.00Å | |
| C03 | H13 | sing | 1.09Å | 1.10Å | |
| N01 | H14 | sing | 0.97Å | 1.00Å | |
| N01 | H15 | sing | 0.97Å | 1.00Å | |
| C04 | H16 | sing | 1.09Å | 1.10Å | |
| C04 | H17 | sing | 1.09Å | 1.10Å | |
| C05 | H18 | sing | 1.09Å | 1.10Å | |
| C05 | H19 | sing | 1.09Å | 1.10Å | |
| C06 | H20 | sing | 1.09Å | 1.10Å | |
| C06 | H21 | sing | 1.09Å | 1.10Å | |
| C07 | H22 | sing | 1.09Å | 1.10Å | |
| C07 | H23 | sing | 1.09Å | 1.10Å | |
| N08 | H24 | sing | 1.01Å | 1.00Å | |
| N08 | H25 | sing | 1.01Å | 1.00Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C06 | C07 | N08 | 112.0° | 109.5° |
| C07 | C06 | C05 | 108.4° | 109.4° |
| C07 | C06 | H20 | 109.8° | 109.5° |
| C07 | C06 | H21 | 109.8° | 109.4° |
| C06 | C07 | H22 | 108.9° | 109.5° |
| C06 | C07 | H23 | 108.8° | 109.4° |
| N08 | C07 | H22 | 108.8° | 109.5° |
| N08 | C07 | H23 | 108.8° | 109.5° |
| C07 | N08 | H24 | 109.5° | 111.0° |
| C07 | N08 | H25 | 109.5° | 111.0° |
| C06 | C05 | C04 | 109.5° | 109.4° |
| C06 | C05 | H18 | 109.5° | 109.5° |
| C06 | C05 | H19 | 109.5° | 109.5° |
| C05 | C06 | H20 | 109.7° | 109.5° |
| C05 | C06 | H21 | 109.7° | 109.5° |
| C05 | C04 | C03 | 108.9° | 109.4° |
| C05 | C04 | H16 | 109.6° | 109.4° |
| C05 | C04 | H17 | 109.6° | 109.5° |
| C04 | C05 | H18 | 109.5° | 109.4° |
| C04 | C05 | H19 | 109.5° | 109.5° |
| C14 | C13 | C12 | 121.8° | 120.1° |
| C13 | C14 | C15 | 120.0° | 119.9° |
| C13 | C14 | H2 | 120.0° | 120.0° |
| C14 | C13 | H5 | 119.1° | 119.9° |
| C13 | C12 | C11 | 118.8° | 120.2° |
| C12 | C13 | H5 | 119.1° | 120.0° |
| C13 | C12 | H6 | 120.6° | 119.9° |
| C14 | C15 | C16 | 120.4° | 120.1° |
| C14 | C15 | C22 | 117.6° | 119.8° |
| C15 | C14 | H2 | 119.9° | 120.1° |
| C04 | C03 | N09 | 121.7° | 109.5° |
| C04 | C03 | C02 | 107.5° | 109.4° |
| C04 | C03 | H13 | 104.7° | 109.5° |
| C03 | C04 | H16 | 109.6° | 109.5° |
| C03 | C04 | H17 | 109.6° | 109.5° |
| C12 | C11 | C22 | 118.9° | 120.1° |
| C12 | C11 | C10 | 125.3° | 120.0° |
| C11 | C12 | H6 | 120.6° | 119.9° |
| N20 | C21 | C16 | 120.8° | 120.6° |
| C21 | N20 | C19 | 120.1° | 121.8° |
| N20 | C21 | H10 | 119.6° | 119.7° |
| C21 | C16 | C15 | 120.1° | 120.5° |
| C21 | C16 | C17 | 118.3° | 118.9° |
| C16 | C21 | H10 | 119.6° | 119.7° |
| C16 | C15 | C22 | 121.6° | 120.1° |
| C15 | C16 | C17 | 121.3° | 120.5° |
| C15 | C22 | C11 | 122.7° | 119.9° |
| C15 | C22 | H7 | 118.6° | 120.1° |
| N20 | C19 | C18 | 118.8° | 121.0° |
| N20 | C19 | H1 | 120.6° | 119.5° |
| C16 | C17 | C18 | 121.1° | 118.3° |
| C16 | C17 | H3 | 119.4° | 120.9° |
| C22 | C11 | C10 | 115.8° | 119.9° |
| C11 | C22 | H7 | 118.7° | 120.1° |
| C11 | C10 | N09 | 128.5° | 109.5° |
| C11 | C10 | H8 | 104.5° | 109.5° |
| C11 | C10 | H9 | 104.5° | 109.5° |
| N09 | C03 | C02 | 111.7° | 109.5° |
| C03 | N09 | C10 | 127.1° | 111.0° |
| C03 | N09 | H11 | 104.9° | 111.0° |
| N09 | C03 | H13 | 105.0° | 109.5° |
| C03 | C02 | O23 | 120.9° | 120.0° |
| C03 | C02 | N01 | 115.4° | 120.0° |
| C02 | C03 | H13 | 104.6° | 109.5° |
| O23 | C02 | N01 | 123.7° | 120.0° |
| N09 | C10 | H8 | 104.5° | 109.5° |
| N09 | C10 | H9 | 104.5° | 109.5° |
| C10 | N09 | H11 | 104.9° | 111.0° |
| C19 | C18 | C17 | 120.7° | 119.3° |
| C18 | C19 | H1 | 120.6° | 119.5° |
| C19 | C18 | H4 | 119.7° | 120.4° |
| C02 | N01 | H14 | 120.0° | 120.0° |
| C02 | N01 | H15 | 120.0° | 120.0° |
| C18 | C17 | H3 | 119.5° | 120.8° |
| C17 | C18 | H4 | 119.7° | 120.3° |
| H8 | C10 | H9 | 109.4° | 109.5° |
| H14 | N01 | H15 | 120.0° | 120.0° |
| H16 | C04 | H17 | 109.5° | 109.5° |
| H18 | C05 | H19 | 109.5° | 109.5° |
| H20 | C06 | H21 | 109.5° | 109.5° |
| H22 | C07 | H23 | 109.4° | 109.5° |
| H24 | N08 | H25 | 109.5° | 111.1° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C06 | C07 | N08 | H22 | 120.4° | 120.0° |
| C06 | C07 | N08 | H23 | 120.4° | 120.0° |
| C07 | C06 | C05 | H20 | 119.8° | 120.0° |
| C07 | C06 | C05 | H21 | 119.8° | 120.0° |
| C07 | C06 | C05 | C04 | 60.5° | 179.9° |
| C07 | C06 | C05 | H18 | 179.5° | 60.0° |
| C07 | C06 | C05 | H19 | 59.5° | 60.0° |
| C07 | C06 | H20 | H21 | 120.5° | 120.0° |
| C06 | C07 | H22 | H23 | 118.8° | 120.0° |
| C06 | C07 | N08 | H24 | 180.0° | 56.1° |
| C06 | C07 | N08 | H25 | 60.0° | 179.9° |
| N08 | C07 | C06 | C05 | 59.8° | 179.9° |
| N08 | C07 | C06 | H20 | 179.6° | 60.0° |
| N08 | C07 | C06 | H21 | 60.1° | 60.0° |
| N08 | C07 | H22 | H23 | 118.8° | 120.0° |
| C07 | N08 | H24 | H25 | 120.0° | 123.9° |
| C06 | C05 | C04 | H18 | 120.0° | 119.9° |
| C06 | C05 | C04 | H19 | 120.0° | 120.1° |
| C06 | C05 | C04 | C03 | 174.8° | NaN° |
| C06 | C05 | C04 | H16 | 54.9° | 60.1° |
| C06 | C05 | C04 | H17 | 65.3° | 60.0° |
| C06 | C05 | H18 | H19 | 120.0° | 120.1° |
| C05 | C06 | H20 | H21 | 120.5° | 120.0° |
| C05 | C06 | C07 | H22 | 179.8° | 60.0° |
| C05 | C06 | C07 | H23 | 60.6° | 60.0° |
| C05 | C04 | C03 | H16 | 119.9° | 119.9° |
| C05 | C04 | C03 | H17 | 119.9° | 120.0° |
| C05 | C04 | C03 | N09 | 64.0° | 64.9° |
| C05 | C04 | C03 | C02 | 165.3° | 175.0° |
| C05 | C04 | C03 | H13 | 54.4° | 55.1° |
| C05 | C04 | H16 | H17 | 120.3° | 120.0° |
| C04 | C05 | H18 | H19 | 120.0° | 120.0° |
| C04 | C05 | C06 | H20 | 59.4° | 60.1° |
| C04 | C05 | C06 | H21 | 179.7° | 60.0° |
| C14 | C13 | C12 | H5 | 180.0° | 179.9° |
| C13 | C14 | C15 | H2 | 180.0° | 179.8° |
| C14 | C13 | C12 | C11 | 1.7° | 0.1° |
| C13 | C14 | C15 | C16 | 179.1° | 179.8° |
| C13 | C14 | C15 | C22 | 6.0° | 0.2° |
| C14 | C13 | C12 | H6 | 178.3° | 179.9° |
| C12 | C13 | C14 | C15 | 4.5° | 0.1° |
| C13 | C12 | C11 | H6 | 180.0° | 179.9° |
| C13 | C12 | C11 | C22 | 0.6° | 0.1° |
| C13 | C12 | C11 | C10 | 180.0° | 180.0° |
| C12 | C13 | C14 | H2 | 175.5° | 179.7° |
| C14 | C15 | C16 | C21 | 14.2° | 179.5° |
| C14 | C15 | C16 | C22 | 172.8° | 180.0° |
| C14 | C15 | C16 | C17 | 172.3° | 0.0° |
| C14 | C15 | C22 | C11 | 5.2° | 0.5° |
| C15 | C14 | C13 | H5 | 175.5° | 180.0° |
| C14 | C15 | C22 | H7 | 174.9° | 180.0° |
| C04 | C03 | N09 | C02 | 128.9° | 120.0° |
| C04 | C03 | N09 | H13 | 118.3° | 120.0° |
| C04 | C03 | C02 | H13 | 110.9° | 120.0° |
| C04 | C03 | C02 | O23 | 1.9° | 120.0° |
| C04 | C03 | N09 | C10 | 84.3° | 155.0° |
| C04 | C03 | C02 | N01 | 175.8° | 60.0° |
| C04 | C03 | N09 | H11 | 38.0° | 81.0° |
| C03 | C04 | H16 | H17 | 120.3° | 120.1° |
| C03 | C04 | C05 | H18 | 65.1° | 60.1° |
| C03 | C04 | C05 | H19 | 54.8° | 59.9° |
| C12 | C11 | C22 | C15 | 2.5° | 0.4° |
| C12 | C11 | C22 | C10 | 179.4° | 179.9° |
| C12 | C11 | C10 | N09 | 27.6° | 90.0° |
| C11 | C12 | C13 | H5 | 178.3° | 179.9° |
| C12 | C11 | C22 | H7 | 177.6° | 179.9° |
| C12 | C11 | C10 | H8 | 94.9° | 149.9° |
| C12 | C11 | C10 | H9 | 150.1° | 30.0° |
| N20 | C21 | C16 | H10 | 180.0° | 180.0° |
| N20 | C21 | C16 | C15 | 177.7° | 179.7° |
| N20 | C21 | C16 | C17 | 4.0° | 0.2° |
| C21 | N20 | C19 | C18 | 0.3° | 0.1° |
| C21 | N20 | C19 | H1 | 179.7° | 179.7° |
| C21 | C16 | C15 | C17 | 173.4° | 179.5° |
| C21 | C16 | C15 | C22 | 158.5° | 0.5° |
| C16 | C21 | N20 | C19 | 1.1° | 0.0° |
| C21 | C16 | C17 | C18 | 5.6° | 0.4° |
| C21 | C16 | C17 | H3 | 174.4° | 179.5° |
| C16 | C15 | C22 | C11 | 178.1° | 179.5° |
| C15 | C16 | C17 | C18 | 179.2° | 180.0° |
| C16 | C15 | C14 | H2 | 0.9° | 0.0° |
| C15 | C16 | C17 | H3 | 0.8° | 0.0° |
| C16 | C15 | C22 | H7 | 1.9° | 0.0° |
| C15 | C16 | C21 | H10 | 2.3° | 0.2° |
| C22 | C15 | C16 | C17 | 14.9° | 180.0° |
| C15 | C22 | C11 | H7 | 180.0° | 179.5° |
| C15 | C22 | C11 | C10 | 178.1° | 179.7° |
| C22 | C15 | C14 | H2 | 174.0° | 180.0° |
| N20 | C19 | C18 | H1 | 180.0° | 179.7° |
| N20 | C19 | C18 | C17 | 1.3° | 0.3° |
| N20 | C19 | C18 | H4 | 178.7° | 179.7° |
| C19 | N20 | C21 | H10 | 178.8° | 180.0° |
| C16 | C17 | C18 | C19 | 4.3° | 0.5° |
| C16 | C17 | C18 | H3 | 180.0° | 180.0° |
| C16 | C17 | C18 | H4 | 175.7° | 179.5° |
| C17 | C16 | C21 | H10 | 175.9° | 179.8° |
| C22 | C11 | C10 | N09 | 153.1° | 89.9° |
| C22 | C11 | C12 | H6 | 179.4° | 179.8° |
| C22 | C11 | C10 | H8 | 84.4° | 30.1° |
| C22 | C11 | C10 | H9 | 30.5° | 150.1° |
| C11 | C10 | N09 | C03 | 66.1° | 180.0° |
| C11 | C10 | N09 | H8 | 122.5° | 120.0° |
| C11 | C10 | N09 | H9 | 122.5° | 120.0° |
| C10 | C11 | C12 | H6 | 0.0° | 0.1° |
| C10 | C11 | C22 | H7 | 1.9° | 0.1° |
| C11 | C10 | H8 | H9 | 111.5° | 120.0° |
| C11 | C10 | N09 | H11 | 56.2° | 56.1° |
| N09 | C03 | C02 | H13 | 113.1° | 120.0° |
| N09 | C03 | C02 | O23 | 134.1° | 0.0° |
| C03 | N09 | C10 | H11 | 122.3° | 123.9° |
| N09 | C03 | C02 | N01 | 48.2° | 180.0° |
| C03 | N09 | C10 | H8 | 56.4° | 60.0° |
| C03 | N09 | C10 | H9 | 171.3° | 60.0° |
| N09 | C03 | C04 | H16 | 176.0° | 55.0° |
| N09 | C03 | C04 | H17 | 55.9° | 175.0° |
| C03 | C02 | O23 | N01 | 177.5° | 180.0° |
| C02 | C03 | N09 | C10 | 44.6° | 85.0° |
| C02 | C03 | N09 | H11 | 166.9° | 38.9° |
| C03 | C02 | N01 | H14 | 177.6° | 0.1° |
| C03 | C02 | N01 | H15 | 2.4° | 180.0° |
| C02 | C03 | C04 | H16 | 45.4° | 65.1° |
| C02 | C03 | C04 | H17 | 74.8° | 55.0° |
| O23 | C02 | C03 | H13 | 112.8° | 120.0° |
| O23 | C02 | N01 | H14 | 0.0° | 180.0° |
| O23 | C02 | N01 | H15 | 180.0° | 0.0° |
| N09 | C10 | H8 | H9 | 111.5° | 120.0° |
| C10 | N09 | C03 | H13 | 157.4° | 35.0° |
| C19 | C18 | C17 | H4 | 180.0° | 180.0° |
| C19 | C18 | C17 | H3 | 175.7° | 179.5° |
| N01 | C02 | C03 | H13 | 64.9° | 60.0° |
| C02 | N01 | H14 | H15 | 180.0° | 179.9° |
| C17 | C18 | C19 | H1 | 178.7° | 180.0° |
| H1 | C19 | C18 | H4 | 1.3° | 0.0° |
| H2 | C14 | C13 | H5 | 4.5° | 0.3° |
| H3 | C17 | C18 | H4 | 4.3° | 0.5° |
| H5 | C13 | C12 | H6 | 1.7° | 0.0° |
| H8 | C10 | N09 | H11 | 178.7° | 63.9° |
| H9 | C10 | N09 | H11 | 66.4° | 176.0° |
| H11 | N09 | C03 | H13 | 80.3° | 158.9° |
| H13 | C03 | C04 | H16 | 65.5° | 174.9° |
| H13 | C03 | C04 | H17 | 174.3° | 65.0° |
| H16 | C04 | C05 | H18 | 175.0° | 180.0° |
| H16 | C04 | C05 | H19 | 65.1° | 60.0° |
| H17 | C04 | C05 | H18 | 54.8° | 60.0° |
| H17 | C04 | C05 | H19 | 174.7° | 179.9° |
| H18 | C05 | C06 | H20 | 60.6° | 180.0° |
| H18 | C05 | C06 | H21 | 59.7° | 59.9° |
| H19 | C05 | C06 | H20 | 179.4° | 60.0° |
| H19 | C05 | C06 | H21 | 60.3° | 180.0° |
| H20 | C06 | C07 | H22 | 60.0° | 180.0° |
| H20 | C06 | C07 | H23 | 59.2° | 60.0° |
| H21 | C06 | C07 | H22 | 60.4° | 60.0° |
| H21 | C06 | C07 | H23 | 179.6° | 180.0° |
| H22 | C07 | N08 | H24 | 59.6° | 64.0° |
| H22 | C07 | N08 | H25 | 179.6° | 60.0° |
| H23 | C07 | N08 | H24 | 59.6° | 176.0° |
| H23 | C07 | N08 | H25 | 60.4° | 60.0° |
