3C0
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C07 | C06 | doub | 1.38Å | 1.38Å | Aromatic |
| C07 | C08 | sing | 1.38Å | 1.38Å | Aromatic |
| C06 | C05 | sing | 1.38Å | 1.38Å | Aromatic |
| O18 | C16 | sing | 1.43Å | 1.46Å | |
| O18 | C17 | sing | 1.43Å | 1.46Å | |
| C08 | C09 | doub | 1.38Å | 1.39Å | Aromatic |
| C05 | C04 | doub | 1.38Å | 1.37Å | Aromatic |
| C16 | C17 | sing | 1.54Å | 1.52Å | |
| C16 | C15 | sing | 1.55Å | 1.56Å | |
| C17 | C22 | sing | 1.55Å | 1.57Å | |
| C20 | N19 | sing | 1.47Å | 1.47Å | |
| C09 | C04 | sing | 1.38Å | 1.38Å | Aromatic |
| C04 | C03 | sing | 1.51Å | 1.38Å | |
| C15 | N19 | sing | 1.49Å | 1.47Å | |
| C15 | C14 | sing | 1.54Å | 1.55Å | |
| N19 | C22 | sing | 1.49Å | 1.47Å | |
| N19 | C21 | sing | 1.47Å | 1.48Å | |
| C22 | C23 | sing | 1.54Å | 1.55Å | |
| C03 | C10 | sing | 1.53Å | 1.52Å | |
| C03 | C02 | sing | 1.51Å | 1.54Å | |
| O12 | C13 | sing | 1.45Å | 1.43Å | |
| O12 | C02 | sing | 1.34Å | 1.35Å | |
| C14 | C13 | sing | 1.53Å | 1.55Å | |
| C23 | C13 | sing | 1.53Å | 1.53Å | |
| C10 | O11 | sing | 1.43Å | 1.43Å | |
| C02 | O01 | doub | 1.21Å | 1.23Å | |
| C10 | H1 | sing | 1.09Å | 1.10Å | |
| C10 | H2 | sing | 1.09Å | 1.10Å | |
| C13 | H3 | sing | 1.09Å | 1.10Å | |
| C15 | H4 | sing | 1.09Å | 1.10Å | |
| C17 | H5 | sing | 1.09Å | 1.10Å | |
| C20 | H6 | sing | 1.09Å | 1.10Å | |
| C20 | H7 | sing | 1.09Å | 1.10Å | |
| C20 | H8 | sing | 1.09Å | 1.10Å | |
| C21 | H9 | sing | 1.09Å | 1.10Å | |
| C21 | H10 | sing | 1.09Å | 1.10Å | |
| C21 | H11 | sing | 1.09Å | 1.10Å | |
| C22 | H12 | sing | 1.09Å | 1.10Å | |
| C14 | H13 | sing | 1.09Å | 1.10Å | |
| C14 | H14 | sing | 1.09Å | 1.10Å | |
| C16 | H15 | sing | 1.09Å | 1.10Å | |
| C23 | H16 | sing | 1.09Å | 1.10Å | |
| C23 | H17 | sing | 1.09Å | 1.10Å | |
| C03 | H18 | sing | 1.09Å | 1.10Å | |
| O11 | H19 | sing | 0.97Å | 0.95Å | |
| C05 | H20 | sing | 1.08Å | 1.08Å | |
| C06 | H21 | sing | 1.08Å | 1.08Å | |
| C07 | H22 | sing | 1.08Å | 1.08Å | |
| C08 | H23 | sing | 1.08Å | 1.08Å | |
| C09 | H24 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C06 | C07 | C08 | 119.3° | 120.0° |
| C07 | C06 | C05 | 121.0° | 120.0° |
| C07 | C06 | H21 | 119.5° | 120.0° |
| C06 | C07 | H22 | 120.3° | 120.0° |
| C07 | C08 | C09 | 119.7° | 120.0° |
| C08 | C07 | H22 | 120.3° | 120.0° |
| C07 | C08 | H23 | 120.2° | 120.0° |
| C06 | C05 | C04 | 119.9° | 120.0° |
| C06 | C05 | H20 | 120.1° | 120.0° |
| C05 | C06 | H21 | 119.5° | 120.0° |
| C16 | O18 | C17 | 62.4° | 65.4° |
| O18 | C16 | C17 | 58.8° | 57.3° |
| O18 | C16 | C15 | 122.2° | 117.9° |
| O18 | C16 | H15 | 119.2° | 120.6° |
| O18 | C17 | C16 | 58.8° | 57.3° |
| O18 | C17 | C22 | 121.3° | 118.0° |
| O18 | C17 | H5 | 119.6° | 120.5° |
| C08 | C09 | C04 | 120.4° | 120.0° |
| C09 | C08 | H23 | 120.1° | 120.0° |
| C08 | C09 | H24 | 119.8° | 120.0° |
| C05 | C04 | C09 | 119.7° | 120.0° |
| C05 | C04 | C03 | 119.4° | 120.0° |
| C04 | C05 | H20 | 120.0° | 120.0° |
| C17 | C16 | C15 | 103.2° | 104.8° |
| C16 | C17 | C22 | 103.8° | 104.8° |
| C16 | C17 | H5 | 118.5° | 122.6° |
| C17 | C16 | H15 | 118.1° | 122.7° |
| C16 | C15 | N19 | 104.8° | 104.2° |
| C16 | C15 | C14 | 109.9° | 107.8° |
| C16 | C15 | H4 | 109.9° | 112.7° |
| C15 | C16 | H15 | 117.3° | 117.9° |
| C17 | C22 | N19 | 104.3° | 104.2° |
| C17 | C22 | C23 | 111.6° | 107.8° |
| C22 | C17 | H5 | 117.4° | 118.0° |
| C17 | C22 | H12 | 109.6° | 112.2° |
| C20 | N19 | C15 | 114.5° | 110.6° |
| C20 | N19 | C22 | 113.6° | 110.6° |
| C20 | N19 | C21 | 103.2° | 110.6° |
| N19 | C20 | H6 | 109.5° | 109.5° |
| N19 | C20 | H7 | 109.4° | 109.5° |
| N19 | C20 | H8 | 109.4° | 109.5° |
| C09 | C04 | C03 | 120.9° | 120.0° |
| C04 | C09 | H24 | 119.8° | 119.9° |
| C04 | C03 | C10 | 108.8° | 109.4° |
| C04 | C03 | C02 | 110.9° | 109.5° |
| C04 | C03 | H18 | 110.6° | 109.4° |
| N19 | C15 | C14 | 111.1° | 107.2° |
| C15 | N19 | C22 | 99.4° | 103.5° |
| C15 | N19 | C21 | 112.9° | 110.6° |
| N19 | C15 | H4 | 111.1° | 112.2° |
| C15 | C14 | C13 | 113.3° | 108.9° |
| C14 | C15 | H4 | 110.0° | 112.1° |
| C15 | C14 | H13 | 108.5° | 109.6° |
| C15 | C14 | H14 | 108.5° | 109.6° |
| C22 | N19 | C21 | 113.8° | 110.8° |
| N19 | C22 | C23 | 110.4° | 107.2° |
| N19 | C22 | H12 | 111.0° | 112.7° |
| N19 | C21 | H9 | 109.5° | 109.5° |
| N19 | C21 | H10 | 109.5° | 109.5° |
| N19 | C21 | H11 | 109.5° | 109.5° |
| C22 | C23 | C13 | 112.1° | 108.9° |
| C23 | C22 | H12 | 109.9° | 112.2° |
| C22 | C23 | H16 | 108.8° | 109.6° |
| C22 | C23 | H17 | 108.8° | 109.6° |
| C10 | C03 | C02 | 109.4° | 109.5° |
| C03 | C10 | O11 | 109.3° | 109.4° |
| C03 | C10 | H1 | 109.5° | 109.5° |
| C03 | C10 | H2 | 109.5° | 109.4° |
| C10 | C03 | H18 | 108.6° | 109.5° |
| C03 | C02 | O12 | 114.2° | 119.9° |
| C03 | C02 | O01 | 121.2° | 120.0° |
| C02 | C03 | H18 | 108.5° | 109.5° |
| C13 | O12 | C02 | 114.5° | 117.0° |
| O12 | C13 | C14 | 112.7° | 109.4° |
| O12 | C13 | C23 | 109.6° | 109.4° |
| O12 | C13 | H3 | 109.4° | 109.4° |
| O12 | C02 | O01 | 124.6° | 120.0° |
| C14 | C13 | C23 | 109.0° | 109.7° |
| C14 | C13 | H3 | 107.9° | 109.5° |
| C13 | C14 | H13 | 108.5° | 109.5° |
| C13 | C14 | H14 | 108.5° | 109.5° |
| C23 | C13 | H3 | 108.1° | 109.4° |
| C13 | C23 | H16 | 108.8° | 109.5° |
| C13 | C23 | H17 | 108.8° | 109.5° |
| O11 | C10 | H1 | 109.5° | 109.5° |
| O11 | C10 | H2 | 109.5° | 109.5° |
| C10 | O11 | H19 | 109.5° | 114.0° |
| H1 | C10 | H2 | 109.5° | 109.5° |
| H6 | C20 | H7 | 109.5° | 109.5° |
| H6 | C20 | H8 | 109.5° | 109.4° |
| H7 | C20 | H8 | 109.5° | 109.4° |
| H9 | C21 | H10 | 109.4° | 109.5° |
| H9 | C21 | H11 | 109.5° | 109.5° |
| H10 | C21 | H11 | 109.5° | 109.5° |
| H13 | C14 | H14 | 109.5° | 109.7° |
| H16 | C23 | H17 | 109.5° | 109.7° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C06 | C07 | C08 | H22 | 180.0° | 180.0° |
| C07 | C06 | C05 | H21 | 180.0° | 180.0° |
| C06 | C07 | C08 | C09 | 0.3° | 0.3° |
| C07 | C06 | C05 | C04 | 1.7° | 0.0° |
| C07 | C06 | C05 | H20 | 178.3° | 179.9° |
| C06 | C07 | C08 | H23 | 179.7° | 180.0° |
| C08 | C07 | C06 | C05 | 1.3° | 0.0° |
| C07 | C08 | C09 | H23 | 180.0° | 179.7° |
| C07 | C08 | C09 | C04 | 1.3° | 0.6° |
| C08 | C07 | C06 | H21 | 178.7° | 180.0° |
| C07 | C08 | C09 | H24 | 178.7° | 180.0° |
| C06 | C05 | C04 | H20 | 180.0° | 179.9° |
| C06 | C05 | C04 | C09 | 0.6° | 0.3° |
| C06 | C05 | C04 | C03 | 178.9° | 180.0° |
| C05 | C06 | C07 | H22 | 178.8° | 180.0° |
| O18 | C16 | C17 | C15 | 119.8° | 114.0° |
| O18 | C16 | C17 | H15 | 108.9° | 107.8° |
| O18 | C16 | C15 | H15 | 166.9° | 158.8° |
| C16 | O18 | C17 | C22 | 87.5° | 90.2° |
| O18 | C16 | C15 | N19 | 30.9° | 35.4° |
| O18 | C16 | C15 | C14 | 150.3° | 149.1° |
| O18 | C16 | C15 | H4 | 88.5° | 86.5° |
| C16 | O18 | C17 | H5 | 107.3° | 111.4° |
| O18 | C17 | C22 | H5 | 165.5° | 158.9° |
| O18 | C17 | C22 | N19 | 33.5° | 35.3° |
| O18 | C17 | C22 | C23 | 152.7° | 149.1° |
| O18 | C17 | C22 | H12 | 85.4° | 87.0° |
| C08 | C09 | C04 | C05 | 0.9° | 0.6° |
| C08 | C09 | C04 | H24 | 180.0° | 179.5° |
| C08 | C09 | C04 | C03 | 179.6° | 179.7° |
| C09 | C08 | C07 | H22 | 179.7° | 179.8° |
| C05 | C04 | C09 | C03 | 179.5° | 179.7° |
| C05 | C04 | C03 | C10 | 153.8° | 120.0° |
| C05 | C04 | C03 | C02 | 85.9° | 120.0° |
| C05 | C04 | C03 | H18 | 34.5° | 0.1° |
| C04 | C05 | C06 | H21 | 178.3° | 179.9° |
| C05 | C04 | C09 | H24 | 179.1° | 179.9° |
| C17 | C16 | C15 | H15 | 131.8° | 140.6° |
| C16 | C17 | C22 | H5 | 132.9° | 140.6° |
| C17 | C16 | C15 | N19 | 30.4° | 25.2° |
| C17 | C16 | C15 | C14 | 89.0° | 88.6° |
| C16 | C17 | C22 | N19 | 28.1° | 25.2° |
| C16 | C17 | C22 | C23 | 91.1° | 88.5° |
| C17 | C16 | C15 | H4 | 149.8° | 147.1° |
| C16 | C17 | C22 | H12 | 147.0° | 147.5° |
| C15 | C16 | C17 | C22 | 1.3° | 0.0° |
| C16 | C15 | N19 | C20 | 73.6° | 76.9° |
| C16 | C15 | N19 | C14 | 118.6° | 114.1° |
| C16 | C15 | N19 | H4 | 118.6° | 122.3° |
| C16 | C15 | C14 | H4 | 121.1° | 124.7° |
| C16 | C15 | N19 | C22 | 47.9° | 41.6° |
| C16 | C15 | N19 | C21 | 168.8° | 160.2° |
| C16 | C15 | C14 | C13 | 57.0° | 47.6° |
| C15 | C16 | C17 | H5 | 131.0° | 138.3° |
| C16 | C15 | C14 | H13 | 177.5° | 72.2° |
| C16 | C15 | C14 | H14 | 63.6° | 167.4° |
| C17 | C22 | N19 | C20 | 75.4° | 76.9° |
| C17 | C22 | N19 | C15 | 46.7° | 41.6° |
| C17 | C22 | N19 | C23 | 120.0° | 114.1° |
| C17 | C22 | N19 | H12 | 117.9° | 121.9° |
| C17 | C22 | N19 | C21 | 166.9° | 160.1° |
| C17 | C22 | C23 | H12 | 121.7° | 124.0° |
| C17 | C22 | C23 | C13 | 52.0° | 47.7° |
| C22 | C17 | C16 | H15 | 132.6° | 138.2° |
| C17 | C22 | C23 | H16 | 68.4° | 167.4° |
| C17 | C22 | C23 | H17 | 172.4° | 72.2° |
| C20 | N19 | C15 | C22 | 121.5° | 118.5° |
| C20 | N19 | C15 | C21 | 117.6° | 122.9° |
| C20 | N19 | C15 | C14 | 167.9° | 169.0° |
| C20 | N19 | C22 | C21 | 117.7° | 123.0° |
| C20 | N19 | C22 | C23 | 164.6° | 169.0° |
| C20 | N19 | C15 | H4 | 45.1° | 45.4° |
| N19 | C20 | H6 | H7 | 120.0° | 120.1° |
| N19 | C20 | H6 | H8 | 120.0° | 120.0° |
| N19 | C20 | H7 | H8 | 120.0° | 120.0° |
| C20 | N19 | C21 | H9 | 180.0° | 179.9° |
| C20 | N19 | C21 | H10 | 60.0° | 60.0° |
| C20 | N19 | C21 | H11 | 60.0° | 60.0° |
| C20 | N19 | C22 | H12 | 42.5° | 45.1° |
| C09 | C04 | C03 | C10 | 26.8° | 60.3° |
| C09 | C04 | C03 | C02 | 93.6° | 59.7° |
| C09 | C04 | C03 | H18 | 146.0° | 179.8° |
| C09 | C04 | C05 | H20 | 179.4° | 179.8° |
| C04 | C09 | C08 | H23 | 178.6° | 179.7° |
| C04 | C03 | C10 | C02 | 121.2° | 120.0° |
| C04 | C03 | C10 | H18 | 120.5° | 119.9° |
| C04 | C03 | C02 | H18 | 121.6° | 120.0° |
| C04 | C03 | C02 | O12 | 30.6° | 180.0° |
| C04 | C03 | C10 | O11 | 162.6° | 175.0° |
| C04 | C03 | C02 | O01 | 148.0° | 0.0° |
| C04 | C03 | C10 | H1 | 77.5° | 55.0° |
| C04 | C03 | C10 | H2 | 42.6° | 65.0° |
| C03 | C04 | C05 | H20 | 1.1° | 0.1° |
| C03 | C04 | C09 | H24 | 0.4° | 0.3° |
| N19 | C15 | C14 | H4 | 123.4° | 123.6° |
| C15 | N19 | C22 | C21 | 120.2° | 118.5° |
| C15 | N19 | C22 | C23 | 73.3° | 72.5° |
| N19 | C15 | C14 | C13 | 58.5° | 64.1° |
| C15 | N19 | C20 | H6 | 180.0° | 52.5° |
| C15 | N19 | C20 | H7 | 60.0° | 172.5° |
| C15 | N19 | C20 | H8 | 60.0° | 67.5° |
| C15 | N19 | C21 | H9 | 55.9° | 57.2° |
| C15 | N19 | C21 | H10 | 175.9° | 177.1° |
| C15 | N19 | C21 | H11 | 64.1° | 62.9° |
| C15 | N19 | C22 | H12 | 164.6° | 163.5° |
| N19 | C15 | C14 | H13 | 62.1° | 176.1° |
| N19 | C15 | C14 | H14 | 179.0° | 55.7° |
| N19 | C15 | C16 | H15 | 162.1° | 165.8° |
| C14 | C15 | N19 | C22 | 70.6° | 72.6° |
| C14 | C15 | N19 | C21 | 50.3° | 46.1° |
| C15 | C14 | C13 | O12 | 80.9° | 66.0° |
| C15 | C14 | C13 | H13 | 120.6° | 119.9° |
| C15 | C14 | C13 | H14 | 120.5° | 119.9° |
| C15 | C14 | C13 | C23 | 41.0° | 54.0° |
| C15 | C14 | C13 | H3 | 158.1° | 174.1° |
| C15 | C14 | H13 | H14 | 118.3° | 120.4° |
| C14 | C15 | C16 | H15 | 42.8° | 52.1° |
| N19 | C22 | C23 | H12 | 122.7° | 124.3° |
| N19 | C22 | C23 | C13 | 63.6° | 64.1° |
| C22 | N19 | C15 | H4 | 166.6° | 163.9° |
| N19 | C22 | C17 | H5 | 161.0° | 165.8° |
| C22 | N19 | C20 | H6 | 66.7° | 166.5° |
| C22 | N19 | C20 | H7 | 53.3° | 73.5° |
| C22 | N19 | C20 | H8 | 173.3° | 46.5° |
| C22 | N19 | C21 | H9 | 56.4° | 56.9° |
| C22 | N19 | C21 | H10 | 63.6° | 63.0° |
| C22 | N19 | C21 | H11 | 176.4° | 177.0° |
| N19 | C22 | C23 | H16 | 176.0° | 55.7° |
| N19 | C22 | C23 | H17 | 56.8° | 176.1° |
| C21 | N19 | C22 | C23 | 46.9° | 46.0° |
| C21 | N19 | C15 | H4 | 72.5° | 77.5° |
| C21 | N19 | C20 | H6 | 57.0° | 70.4° |
| C21 | N19 | C20 | H7 | 177.0° | 49.6° |
| C21 | N19 | C20 | H8 | 63.0° | 169.6° |
| N19 | C21 | H9 | H10 | 120.0° | 120.0° |
| N19 | C21 | H9 | H11 | 120.0° | 120.0° |
| N19 | C21 | H10 | H11 | 120.0° | 120.0° |
| C21 | N19 | C22 | H12 | 75.2° | 77.9° |
| C22 | C23 | C13 | O12 | 80.8° | 66.1° |
| C22 | C23 | C13 | C14 | 42.9° | 54.0° |
| C22 | C23 | C13 | H16 | 120.4° | 119.8° |
| C22 | C23 | C13 | H17 | 120.4° | 119.9° |
| C22 | C23 | C13 | H3 | 160.0° | 174.1° |
| C23 | C22 | C17 | H5 | 41.8° | 52.0° |
| C22 | C23 | H16 | H17 | 118.8° | 120.4° |
| C10 | C03 | C02 | H18 | 118.4° | 120.0° |
| C10 | C03 | C02 | O12 | 150.6° | 60.0° |
| C03 | C10 | O11 | H1 | 119.9° | 120.0° |
| C03 | C10 | O11 | H2 | 120.0° | 120.0° |
| C10 | C03 | C02 | O01 | 28.0° | 120.0° |
| C03 | C10 | H1 | H2 | 120.1° | 120.0° |
| C03 | C10 | O11 | H19 | 30.9° | 180.0° |
| C03 | C02 | O12 | C13 | 149.7° | 180.0° |
| C03 | C02 | O12 | O01 | 178.5° | 180.0° |
| C02 | C03 | C10 | O11 | 41.3° | 65.0° |
| C02 | C03 | C10 | H1 | 161.3° | 175.0° |
| C02 | C03 | C10 | H2 | 78.7° | 55.0° |
| O12 | C13 | C14 | C23 | 121.9° | 120.0° |
| O12 | C13 | C14 | H3 | 120.9° | 119.9° |
| O12 | C13 | C23 | H3 | 119.2° | 119.8° |
| C13 | O12 | C02 | O01 | 31.8° | 0.0° |
| O12 | C13 | C14 | H13 | 158.5° | 53.8° |
| O12 | C13 | C14 | H14 | 39.6° | 174.1° |
| O12 | C13 | C23 | H16 | 39.6° | 174.1° |
| O12 | C13 | C23 | H17 | 158.8° | 53.8° |
| C02 | O12 | C13 | C14 | 106.2° | 149.9° |
| C02 | O12 | C13 | C23 | 132.2° | 89.9° |
| C02 | O12 | C13 | H3 | 13.8° | 30.0° |
| O12 | C02 | C03 | H18 | 91.1° | 60.0° |
| C14 | C13 | C23 | H3 | 117.0° | 120.1° |
| C13 | C14 | C15 | H4 | 178.1° | 172.3° |
| C13 | C14 | H13 | H14 | 118.3° | 120.2° |
| C14 | C13 | C23 | H16 | 163.3° | 65.9° |
| C14 | C13 | C23 | H17 | 77.5° | 173.8° |
| C13 | C23 | C22 | H12 | 173.7° | 171.6° |
| C23 | C13 | C14 | H13 | 79.6° | 173.8° |
| C23 | C13 | C14 | H14 | 161.5° | 65.9° |
| C13 | C23 | H16 | H17 | 118.8° | 120.2° |
| O11 | C10 | H1 | H2 | 120.1° | 120.0° |
| O11 | C10 | C03 | H18 | 77.0° | 55.0° |
| O01 | C02 | C03 | H18 | 90.4° | 120.0° |
| H1 | C10 | C03 | H18 | 43.0° | 65.0° |
| H1 | C10 | O11 | H19 | 150.8° | 60.0° |
| H2 | C10 | C03 | H18 | 163.1° | 175.0° |
| H2 | C10 | O11 | H19 | 89.1° | 60.0° |
| H3 | C13 | C14 | H13 | 37.6° | 66.0° |
| H3 | C13 | C14 | H14 | 81.3° | 54.2° |
| H3 | C13 | C23 | H16 | 79.6° | 54.3° |
| H3 | C13 | C23 | H17 | 39.6° | 66.0° |
| H4 | C15 | C14 | H13 | 61.4° | 52.5° |
| H4 | C15 | C14 | H14 | 57.5° | 67.9° |
| H4 | C15 | C16 | H15 | 78.4° | 72.3° |
| H5 | C17 | C22 | H12 | 80.1° | 71.9° |
| H5 | C17 | C16 | H15 | 0.3° | 0.0° |
| H6 | C20 | H7 | H8 | 120.0° | 119.9° |
| H9 | C21 | H10 | H11 | 120.0° | 120.0° |
| H12 | C22 | C23 | H16 | 53.3° | 68.6° |
| H12 | C22 | C23 | H17 | 65.9° | 51.8° |
| H20 | C05 | C06 | H21 | 1.7° | 0.1° |
| H21 | C06 | C07 | H22 | 1.2° | 0.0° |
| H22 | C07 | C08 | H23 | 0.3° | 0.0° |
| H23 | C08 | C09 | H24 | 1.3° | 0.2° |
