871
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C03 | C02 | sing | 1.53Å | 1.55Å | |
| C11 | C10 | sing | 1.51Å | 1.58Å | |
| C11 | C12 | sing | 1.47Å | 1.52Å | |
| C09 | C10 | doub | 1.38Å | 1.43Å | Aromatic |
| C09 | C07 | sing | 1.39Å | 1.38Å | Aromatic |
| C10 | C04 | sing | 1.39Å | 1.44Å | Aromatic |
| O08 | C07 | sing | 1.36Å | 1.45Å | |
| C07 | C06 | doub | 1.40Å | 1.43Å | Aromatic |
| O15 | C14 | doub | 1.22Å | 1.21Å | |
| C04 | C02 | sing | 1.51Å | 1.54Å | |
| C04 | C05 | doub | 1.38Å | 1.39Å | Aromatic |
| C02 | C01 | sing | 1.53Å | 1.57Å | |
| C12 | N13 | trip | 1.14Å | 1.14Å | |
| C06 | C05 | sing | 1.40Å | 1.43Å | Aromatic |
| C06 | C14 | sing | 1.48Å | 1.54Å | |
| C14 | N16 | sing | 1.35Å | 1.41Å | |
| N16 | C17 | sing | 1.47Å | 1.43Å | |
| N16 | C24 | sing | 1.47Å | 1.47Å | |
| C17 | C18 | sing | 1.51Å | 1.53Å | |
| C24 | C23 | sing | 1.51Å | 1.56Å | |
| C18 | C23 | doub | 1.38Å | 1.36Å | Aromatic |
| C18 | C19 | sing | 1.38Å | 1.40Å | Aromatic |
| C23 | C22 | sing | 1.38Å | 1.45Å | Aromatic |
| C19 | C20 | doub | 1.38Å | 1.44Å | Aromatic |
| C22 | C21 | doub | 1.38Å | 1.40Å | Aromatic |
| C20 | C21 | sing | 1.38Å | 1.36Å | Aromatic |
| C17 | H1 | sing | 1.09Å | 1.10Å | |
| C17 | H2 | sing | 1.09Å | 1.10Å | |
| C20 | H3 | sing | 1.08Å | 1.08Å | |
| C11 | H4 | sing | 1.09Å | 1.10Å | |
| C11 | H5 | sing | 1.09Å | 1.10Å | |
| C19 | H6 | sing | 1.08Å | 1.08Å | |
| C21 | H7 | sing | 1.08Å | 1.08Å | |
| C01 | H8 | sing | 1.09Å | 1.10Å | |
| C01 | H9 | sing | 1.09Å | 1.10Å | |
| C01 | H10 | sing | 1.09Å | 1.10Å | |
| C02 | H11 | sing | 1.09Å | 1.10Å | |
| C03 | H12 | sing | 1.09Å | 1.10Å | |
| C03 | H13 | sing | 1.09Å | 1.10Å | |
| C03 | H14 | sing | 1.09Å | 1.10Å | |
| C05 | H15 | sing | 1.08Å | 1.08Å | |
| O08 | H16 | sing | 0.97Å | 0.95Å | |
| C09 | H17 | sing | 1.08Å | 1.08Å | |
| C22 | H18 | sing | 1.08Å | 1.08Å | |
| C24 | H19 | sing | 1.09Å | 1.10Å | |
| C24 | H20 | sing | 1.09Å | 1.10Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C03 | C02 | C04 | 111.0° | 109.5° |
| C03 | C02 | C01 | 111.7° | 109.5° |
| C03 | C02 | H11 | 107.5° | 109.5° |
| C02 | C03 | H12 | 109.5° | 109.4° |
| C02 | C03 | H13 | 109.5° | 109.4° |
| C02 | C03 | H14 | 109.5° | 109.5° |
| C10 | C11 | C12 | 114.4° | 109.5° |
| C11 | C10 | C09 | 120.0° | 119.8° |
| C11 | C10 | C04 | 119.1° | 119.7° |
| C10 | C11 | H4 | 108.2° | 109.5° |
| C10 | C11 | H5 | 108.2° | 109.5° |
| C11 | C12 | N13 | 179.2° | 179.9° |
| C12 | C11 | H4 | 108.2° | 109.5° |
| C12 | C11 | H5 | 108.2° | 109.4° |
| C10 | C09 | C07 | 119.9° | 120.1° |
| C09 | C10 | C04 | 120.8° | 120.4° |
| C10 | C09 | H17 | 120.1° | 120.0° |
| C09 | C07 | O08 | 122.1° | 120.2° |
| C09 | C07 | C06 | 119.1° | 119.7° |
| C07 | C09 | H17 | 120.0° | 119.9° |
| C10 | C04 | C02 | 119.5° | 119.9° |
| C10 | C04 | C05 | 119.5° | 120.3° |
| O08 | C07 | C06 | 118.8° | 120.2° |
| C07 | O08 | H16 | 109.5° | 114.0° |
| C07 | C06 | C05 | 121.8° | 119.6° |
| C07 | C06 | C14 | 119.7° | 120.2° |
| O15 | C14 | C06 | 123.1° | 120.0° |
| O15 | C14 | N16 | 119.1° | 120.1° |
| C02 | C04 | C05 | 120.9° | 119.8° |
| C04 | C02 | C01 | 111.7° | 109.5° |
| C04 | C02 | H11 | 107.6° | 109.4° |
| C04 | C05 | C06 | 118.8° | 119.9° |
| C04 | C05 | H15 | 120.6° | 120.1° |
| C02 | C01 | H8 | 109.5° | 109.5° |
| C02 | C01 | H9 | 109.5° | 109.5° |
| C02 | C01 | H10 | 109.5° | 109.5° |
| C01 | C02 | H11 | 107.2° | 109.5° |
| C05 | C06 | C14 | 118.5° | 120.2° |
| C06 | C05 | H15 | 120.6° | 120.0° |
| C06 | C14 | N16 | 117.7° | 120.0° |
| C14 | N16 | C17 | 122.9° | 126.5° |
| C14 | N16 | C24 | 125.3° | 126.6° |
| C17 | N16 | C24 | 111.9° | 106.9° |
| N16 | C17 | C18 | 104.3° | 107.7° |
| N16 | C17 | H1 | 110.8° | 109.9° |
| N16 | C17 | H2 | 110.7° | 109.8° |
| N16 | C24 | C23 | 102.5° | 107.7° |
| N16 | C24 | H19 | 111.2° | 109.8° |
| N16 | C24 | H20 | 111.2° | 109.8° |
| C17 | C18 | C23 | 110.0° | 108.8° |
| C17 | C18 | C19 | 128.1° | 131.2° |
| C18 | C17 | H1 | 110.7° | 109.8° |
| C18 | C17 | H2 | 110.7° | 109.8° |
| C24 | C23 | C18 | 109.3° | 108.9° |
| C24 | C23 | C22 | 131.3° | 131.2° |
| C23 | C24 | H19 | 111.2° | 109.9° |
| C23 | C24 | H20 | 111.2° | 109.7° |
| C23 | C18 | C19 | 121.9° | 120.0° |
| C18 | C23 | C22 | 119.5° | 119.9° |
| C18 | C19 | C20 | 118.1° | 120.1° |
| C18 | C19 | H6 | 120.9° | 120.0° |
| C23 | C22 | C21 | 119.0° | 120.1° |
| C23 | C22 | H18 | 120.5° | 120.0° |
| C19 | C20 | C21 | 120.6° | 119.9° |
| C19 | C20 | H3 | 119.7° | 120.0° |
| C20 | C19 | H6 | 121.0° | 119.9° |
| C22 | C21 | C20 | 121.0° | 120.0° |
| C22 | C21 | H7 | 119.5° | 120.0° |
| C21 | C22 | H18 | 120.5° | 119.9° |
| C21 | C20 | H3 | 119.7° | 120.0° |
| C20 | C21 | H7 | 119.5° | 120.0° |
| H1 | C17 | H2 | 109.5° | 109.8° |
| H4 | C11 | H5 | 109.5° | 109.4° |
| H8 | C01 | H9 | 109.4° | 109.5° |
| H8 | C01 | H10 | 109.5° | 109.4° |
| H9 | C01 | H10 | 109.5° | 109.5° |
| H12 | C03 | H13 | 109.5° | 109.5° |
| H12 | C03 | H14 | 109.4° | 109.5° |
| H13 | C03 | H14 | 109.5° | 109.5° |
| H19 | C24 | H20 | 109.5° | 109.9° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C03 | C02 | C04 | C10 | 101.8° | 120.3° |
| C03 | C02 | C04 | C01 | 125.4° | 120.0° |
| C03 | C02 | C04 | H11 | 117.3° | 120.0° |
| C03 | C02 | C04 | C05 | 77.1° | 60.0° |
| C03 | C02 | C01 | H11 | 117.5° | 120.0° |
| C03 | C02 | C01 | H8 | 180.0° | 60.0° |
| C03 | C02 | C01 | H9 | 60.0° | 180.0° |
| C03 | C02 | C01 | H10 | 60.0° | 60.0° |
| C02 | C03 | H12 | H13 | 120.0° | 119.9° |
| C02 | C03 | H12 | H14 | 120.0° | 120.0° |
| C02 | C03 | H13 | H14 | 120.0° | 120.0° |
| C10 | C11 | C12 | H4 | 120.7° | 120.1° |
| C10 | C11 | C12 | H5 | 120.7° | 119.9° |
| C11 | C10 | C09 | C04 | 179.9° | 179.5° |
| C11 | C10 | C09 | C07 | 179.1° | 180.0° |
| C11 | C10 | C04 | C02 | 0.2° | 0.3° |
| C11 | C10 | C04 | C05 | 179.1° | 180.0° |
| C10 | C11 | C12 | N13 | 116.8° | 85.7° |
| C10 | C11 | H4 | H5 | 117.8° | 120.0° |
| C11 | C10 | C09 | H17 | 1.0° | 0.5° |
| C12 | C11 | C10 | C09 | 112.0° | 94.9° |
| C12 | C11 | C10 | C04 | 67.9° | 84.6° |
| C12 | C11 | H4 | H5 | 117.7° | 119.9° |
| C10 | C09 | C07 | H17 | 180.0° | 179.5° |
| C10 | C09 | C07 | O08 | 179.6° | 179.7° |
| C10 | C09 | C07 | C06 | 0.3° | 0.2° |
| C09 | C10 | C04 | C02 | 179.9° | 179.7° |
| C09 | C10 | C04 | C05 | 1.0° | 0.5° |
| C09 | C10 | C11 | H4 | 8.8° | 145.0° |
| C09 | C10 | C11 | H5 | 127.3° | 25.0° |
| C07 | C09 | C10 | C04 | 1.0° | 0.5° |
| C09 | C07 | O08 | C06 | 179.8° | 179.9° |
| C09 | C07 | C06 | C05 | 0.6° | 0.1° |
| C09 | C07 | C06 | C14 | 180.0° | 180.0° |
| C09 | C07 | O08 | H16 | 180.0° | 90.0° |
| C10 | C04 | C02 | C05 | 178.9° | 179.8° |
| C10 | C04 | C02 | C01 | 132.9° | 119.7° |
| C10 | C04 | C05 | C06 | 0.2° | 0.2° |
| C04 | C10 | C11 | H4 | 171.3° | 35.5° |
| C04 | C10 | C11 | H5 | 52.8° | 155.5° |
| C10 | C04 | C02 | H11 | 15.6° | 0.3° |
| C10 | C04 | C05 | H15 | 179.8° | 179.8° |
| C04 | C10 | C09 | H17 | 179.0° | 180.0° |
| O08 | C07 | C06 | C05 | 179.6° | 180.0° |
| O08 | C07 | C06 | C14 | 0.1° | 0.1° |
| O08 | C07 | C09 | H17 | 0.5° | 0.2° |
| C07 | C06 | C14 | O15 | 78.6° | 46.0° |
| C07 | C06 | C05 | C04 | 0.6° | 0.1° |
| C07 | C06 | C05 | C14 | 179.5° | 179.9° |
| C07 | C06 | C14 | N16 | 103.6° | 133.9° |
| C07 | C06 | C05 | H15 | 179.4° | 180.0° |
| C06 | C07 | O08 | H16 | 0.2° | 90.0° |
| C06 | C07 | C09 | H17 | 179.7° | 179.7° |
| O15 | C14 | C06 | C05 | 101.9° | 133.9° |
| O15 | C14 | C06 | N16 | 177.7° | 179.9° |
| O15 | C14 | N16 | C17 | 0.3° | 4.8° |
| O15 | C14 | N16 | C24 | 179.7° | 175.2° |
| C04 | C02 | C01 | H11 | 117.6° | 120.0° |
| C02 | C04 | C05 | C06 | 179.0° | 180.0° |
| C04 | C02 | C01 | H8 | 55.1° | 180.0° |
| C04 | C02 | C01 | H9 | 175.1° | 60.0° |
| C04 | C02 | C01 | H10 | 65.0° | 60.1° |
| C04 | C02 | C03 | H12 | 180.0° | 60.0° |
| C04 | C02 | C03 | H13 | 60.0° | 60.0° |
| C04 | C02 | C03 | H14 | 60.0° | 180.0° |
| C02 | C04 | C05 | H15 | 0.9° | 0.0° |
| C05 | C04 | C02 | C01 | 48.2° | 60.1° |
| C04 | C05 | C06 | H15 | 180.0° | 180.0° |
| C04 | C05 | C06 | C14 | 179.9° | 180.0° |
| C05 | C04 | C02 | H11 | 165.6° | 179.9° |
| C02 | C01 | H8 | H9 | 120.0° | 120.1° |
| C02 | C01 | H8 | H10 | 120.0° | 120.0° |
| C02 | C01 | H9 | H10 | 120.0° | 120.0° |
| C01 | C02 | C03 | H12 | 54.6° | 60.0° |
| C01 | C02 | C03 | H13 | 174.6° | 180.0° |
| C01 | C02 | C03 | H14 | 65.3° | 60.0° |
| N13 | C12 | C11 | H4 | 122.4° | 34.4° |
| N13 | C12 | C11 | H5 | 3.9° | 154.4° |
| C05 | C06 | C14 | N16 | 75.9° | 46.2° |
| C06 | C14 | N16 | C17 | 178.1° | 175.2° |
| C06 | C14 | N16 | C24 | 1.9° | 4.9° |
| C14 | C06 | C05 | H15 | 0.1° | 0.0° |
| C14 | N16 | C17 | C24 | 180.0° | 180.0° |
| C14 | N16 | C17 | C18 | 165.5° | 180.0° |
| C14 | N16 | C24 | C23 | 165.7° | 179.9° |
| C14 | N16 | C17 | H1 | 75.3° | 60.3° |
| C14 | N16 | C17 | H2 | 46.3° | 60.6° |
| C14 | N16 | C24 | H19 | 46.9° | 60.5° |
| C14 | N16 | C24 | H20 | 75.4° | 60.5° |
| N16 | C17 | C18 | H1 | 119.2° | 119.7° |
| N16 | C17 | C18 | H2 | 119.2° | 119.5° |
| C17 | N16 | C24 | C23 | 14.3° | 0.1° |
| N16 | C17 | C18 | C23 | 8.7° | 0.1° |
| N16 | C17 | C18 | C19 | 171.8° | 179.8° |
| N16 | C17 | H1 | H2 | 122.4° | 120.9° |
| C17 | N16 | C24 | H19 | 133.1° | 119.6° |
| C17 | N16 | C24 | H20 | 104.6° | 119.5° |
| C24 | N16 | C17 | C18 | 14.5° | 0.0° |
| N16 | C24 | C23 | H19 | 118.9° | 119.6° |
| N16 | C24 | C23 | H20 | 118.9° | 119.5° |
| N16 | C24 | C23 | C18 | 8.3° | 0.2° |
| N16 | C24 | C23 | C22 | 171.1° | 180.0° |
| C24 | N16 | C17 | H1 | 104.7° | 119.6° |
| C24 | N16 | C17 | H2 | 133.7° | 119.5° |
| N16 | C24 | H19 | H20 | 123.2° | 120.9° |
| C17 | C18 | C23 | C24 | 0.1° | 0.2° |
| C17 | C18 | C23 | C19 | 179.5° | 179.9° |
| C17 | C18 | C23 | C22 | 179.6° | 180.0° |
| C17 | C18 | C19 | C20 | 179.7° | 180.0° |
| C18 | C17 | H1 | H2 | 122.4° | 120.8° |
| C17 | C18 | C19 | H6 | 0.3° | 0.0° |
| C24 | C23 | C18 | C22 | 179.5° | 179.9° |
| C24 | C23 | C18 | C19 | 179.6° | 179.8° |
| C24 | C23 | C22 | C21 | 179.9° | 179.8° |
| C24 | C23 | C22 | H18 | 0.1° | 0.2° |
| C23 | C24 | H19 | H20 | 123.2° | 120.8° |
| C23 | C18 | C19 | C20 | 0.9° | 0.1° |
| C18 | C23 | C22 | C21 | 0.5° | 0.1° |
| C23 | C18 | C17 | H1 | 110.5° | 119.6° |
| C23 | C18 | C17 | H2 | 127.8° | 119.6° |
| C23 | C18 | C19 | H6 | 179.1° | 180.0° |
| C18 | C23 | C22 | H18 | 179.5° | 179.9° |
| C18 | C23 | C24 | H19 | 127.2° | 119.4° |
| C18 | C23 | C24 | H20 | 110.6° | 119.7° |
| C19 | C18 | C23 | C22 | 0.9° | 0.1° |
| C18 | C19 | C20 | H6 | 180.0° | 179.9° |
| C18 | C19 | C20 | C21 | 0.5° | 0.1° |
| C19 | C18 | C17 | H1 | 68.9° | 60.5° |
| C19 | C18 | C17 | H2 | 52.7° | 60.4° |
| C18 | C19 | C20 | H3 | 179.5° | 179.9° |
| C23 | C22 | C21 | H18 | 180.0° | 180.0° |
| C23 | C22 | C21 | C20 | 0.2° | 0.0° |
| C23 | C22 | C21 | H7 | 179.9° | 180.0° |
| C22 | C23 | C24 | H19 | 52.2° | 60.5° |
| C22 | C23 | C24 | H20 | 70.0° | 60.5° |
| C19 | C20 | C21 | C22 | 0.2° | 0.0° |
| C19 | C20 | C21 | H3 | 180.0° | 180.0° |
| C19 | C20 | C21 | H7 | 179.9° | 180.0° |
| C22 | C21 | C20 | H7 | 180.0° | 180.0° |
| C22 | C21 | C20 | H3 | 179.9° | 180.0° |
| C21 | C20 | C19 | H6 | 179.5° | 180.0° |
| C20 | C21 | C22 | H18 | 179.8° | 180.0° |
| H3 | C20 | C19 | H6 | 0.5° | 0.0° |
| H3 | C20 | C21 | H7 | 0.1° | 0.0° |
| H7 | C21 | C22 | H18 | 0.1° | 0.0° |
| H8 | C01 | H9 | H10 | 120.0° | 119.9° |
| H8 | C01 | C02 | H11 | 62.5° | 60.0° |
| H9 | C01 | C02 | H11 | 57.5° | 60.0° |
| H10 | C01 | C02 | H11 | 177.5° | 180.0° |
| H11 | C02 | C03 | H12 | 62.6° | 179.9° |
| H11 | C02 | C03 | H13 | 57.4° | 60.0° |
| H11 | C02 | C03 | H14 | 177.4° | 60.0° |
| H12 | C03 | H13 | H14 | 119.9° | 120.1° |
