0D2
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C9 | C10 | doub | 1.38Å | 1.39Å | Aromatic |
| C9 | C8 | sing | 1.38Å | 1.38Å | Aromatic |
| C10 | C11 | sing | 1.38Å | 1.40Å | Aromatic |
| C8 | C7 | doub | 1.38Å | 1.40Å | Aromatic |
| C11 | C6 | doub | 1.38Å | 1.40Å | Aromatic |
| C7 | C6 | sing | 1.38Å | 1.40Å | Aromatic |
| C6 | C5 | sing | 1.51Å | 1.53Å | |
| O14 | C15 | doub | 1.22Å | 1.29Å | |
| O12 | C1 | doub | 1.21Å | 1.27Å | |
| C1 | C5 | sing | 1.52Å | 1.49Å | |
| C1 | N2 | sing | 1.35Å | 1.33Å | |
| C5 | N4 | sing | 1.47Å | 1.47Å | |
| C5 | C18 | sing | 1.53Å | 1.57Å | |
| C15 | N16 | sing | 1.34Å | 1.34Å | |
| C15 | N17 | sing | 1.35Å | 1.34Å | |
| N16 | C19 | sing | 1.35Å | 1.34Å | |
| N17 | C18 | sing | 1.47Å | 1.46Å | |
| N2 | C3 | sing | 1.34Å | 1.33Å | |
| N4 | C3 | sing | 1.34Å | 1.34Å | |
| C3 | O13 | doub | 1.22Å | 1.27Å | |
| C19 | C18 | sing | 1.52Å | 1.49Å | |
| C19 | O20 | doub | 1.21Å | 1.27Å | |
| C18 | C21 | sing | 1.51Å | 1.54Å | |
| C21 | C22 | doub | 1.38Å | 1.40Å | Aromatic |
| C21 | C26 | sing | 1.38Å | 1.40Å | Aromatic |
| C22 | C23 | sing | 1.38Å | 1.39Å | Aromatic |
| C26 | C25 | doub | 1.38Å | 1.41Å | Aromatic |
| C23 | C24 | doub | 1.38Å | 1.39Å | Aromatic |
| C25 | C24 | sing | 1.38Å | 1.39Å | Aromatic |
| N16 | H1 | sing | 0.97Å | 1.00Å | |
| N17 | H2 | sing | 0.97Å | 1.00Å | |
| C26 | H3 | sing | 1.08Å | 1.08Å | |
| C25 | H4 | sing | 1.08Å | 1.08Å | |
| C24 | H5 | sing | 1.08Å | 1.08Å | |
| C23 | H6 | sing | 1.08Å | 1.08Å | |
| C22 | H7 | sing | 1.08Å | 1.08Å | |
| N4 | H8 | sing | 0.97Å | 1.00Å | |
| N2 | H9 | sing | 0.97Å | 1.00Å | |
| C7 | H10 | sing | 1.08Å | 1.08Å | |
| C8 | H11 | sing | 1.08Å | 1.08Å | |
| C9 | H12 | sing | 1.08Å | 1.08Å | |
| C10 | H13 | sing | 1.08Å | 1.08Å | |
| C11 | H14 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C10 | C9 | C8 | 119.6° | 120.0° |
| C9 | C10 | C11 | 120.6° | 120.0° |
| C10 | C9 | H12 | 120.2° | 120.0° |
| C9 | C10 | H13 | 119.7° | 120.0° |
| C9 | C8 | C7 | 120.1° | 120.0° |
| C9 | C8 | H11 | 120.0° | 120.0° |
| C8 | C9 | H12 | 120.2° | 120.0° |
| C10 | C11 | C6 | 120.4° | 120.0° |
| C11 | C10 | H13 | 119.7° | 120.0° |
| C10 | C11 | H14 | 119.8° | 119.9° |
| C8 | C7 | C6 | 121.0° | 119.9° |
| C8 | C7 | H10 | 119.5° | 120.1° |
| C7 | C8 | H11 | 120.0° | 119.9° |
| C11 | C6 | C7 | 118.3° | 120.0° |
| C11 | C6 | C5 | 121.3° | 120.0° |
| C6 | C11 | H14 | 119.8° | 120.0° |
| C7 | C6 | C5 | 120.4° | 119.9° |
| C6 | C7 | H10 | 119.5° | 120.0° |
| C6 | C5 | C1 | 110.8° | 110.7° |
| C6 | C5 | N4 | 109.7° | 110.6° |
| C6 | C5 | C18 | 112.4° | 110.6° |
| O14 | C15 | N16 | 121.6° | 123.7° |
| O14 | C15 | N17 | 121.7° | 123.8° |
| O12 | C1 | C5 | 123.7° | 127.2° |
| O12 | C1 | N2 | 122.3° | 127.2° |
| C5 | C1 | N2 | 113.9° | 105.6° |
| C1 | C5 | N4 | 98.8° | 103.6° |
| C1 | C5 | C18 | 110.3° | 110.6° |
| C1 | N2 | C3 | 104.2° | 111.7° |
| C1 | N2 | H9 | 127.9° | 124.2° |
| N4 | C5 | C18 | 114.1° | 110.6° |
| C5 | N4 | C3 | 106.8° | 106.6° |
| C5 | N4 | H8 | 126.6° | 126.7° |
| C5 | C18 | N17 | 111.1° | 110.7° |
| C5 | C18 | C19 | 111.0° | 110.5° |
| C5 | C18 | C21 | 115.5° | 110.6° |
| N16 | C15 | N17 | 116.7° | 112.5° |
| C15 | N16 | C19 | 103.0° | 111.6° |
| C15 | N16 | H1 | 128.5° | 124.2° |
| C15 | N17 | C18 | 106.9° | 106.6° |
| C15 | N17 | H2 | 126.5° | 126.7° |
| N16 | C19 | C18 | 114.4° | 105.7° |
| N16 | C19 | O20 | 124.1° | 127.1° |
| C19 | N16 | H1 | 128.5° | 124.2° |
| N17 | C18 | C19 | 98.9° | 103.6° |
| N17 | C18 | C21 | 108.8° | 110.6° |
| C18 | N17 | H2 | 126.5° | 126.7° |
| N2 | C3 | N4 | 116.2° | 112.5° |
| N2 | C3 | O13 | 119.5° | 123.7° |
| C3 | N2 | H9 | 127.9° | 124.2° |
| N4 | C3 | O13 | 124.2° | 123.8° |
| C3 | N4 | H8 | 126.6° | 126.7° |
| C18 | C19 | O20 | 121.4° | 127.2° |
| C19 | C18 | C21 | 110.3° | 110.6° |
| C18 | C21 | C22 | 120.5° | 120.0° |
| C18 | C21 | C26 | 121.6° | 120.0° |
| C22 | C21 | C26 | 117.9° | 120.0° |
| C21 | C22 | C23 | 121.3° | 120.0° |
| C21 | C22 | H7 | 119.3° | 120.0° |
| C21 | C26 | C25 | 120.9° | 120.0° |
| C21 | C26 | H3 | 119.6° | 120.1° |
| C22 | C23 | C24 | 120.5° | 120.0° |
| C22 | C23 | H6 | 119.7° | 120.0° |
| C23 | C22 | H7 | 119.4° | 120.0° |
| C26 | C25 | C24 | 120.5° | 120.0° |
| C25 | C26 | H3 | 119.5° | 120.0° |
| C26 | C25 | H4 | 119.7° | 120.0° |
| C23 | C24 | C25 | 118.9° | 120.0° |
| C23 | C24 | H5 | 120.5° | 120.0° |
| C24 | C23 | H6 | 119.7° | 120.0° |
| C24 | C25 | H4 | 119.8° | 120.0° |
| C25 | C24 | H5 | 120.6° | 120.0° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C10 | C9 | C8 | H12 | 180.0° | 179.8° |
| C9 | C10 | C11 | H13 | 180.0° | 179.7° |
| C10 | C9 | C8 | C7 | 0.0° | 0.0° |
| C9 | C10 | C11 | C6 | 1.5° | 0.6° |
| C10 | C9 | C8 | H11 | 180.0° | 180.0° |
| C9 | C10 | C11 | H14 | 178.5° | 180.0° |
| C8 | C9 | C10 | C11 | 1.3° | 0.2° |
| C9 | C8 | C7 | H11 | 180.0° | 180.0° |
| C9 | C8 | C7 | C6 | 1.1° | 0.0° |
| C9 | C8 | C7 | H10 | 178.9° | 180.0° |
| C8 | C9 | C10 | H13 | 178.7° | 180.0° |
| C10 | C11 | C6 | H14 | 180.0° | 179.4° |
| C10 | C11 | C6 | C7 | 0.4° | 0.6° |
| C10 | C11 | C6 | C5 | 177.7° | 179.7° |
| C11 | C10 | C9 | H12 | 178.7° | 180.0° |
| C8 | C7 | C6 | C11 | 0.9° | 0.3° |
| C8 | C7 | C6 | H10 | 180.0° | 180.0° |
| C8 | C7 | C6 | C5 | 179.1° | 180.0° |
| C7 | C8 | C9 | H12 | 180.0° | 179.8° |
| C11 | C6 | C7 | C5 | 178.2° | 179.7° |
| C11 | C6 | C5 | C1 | 44.1° | 50.4° |
| C11 | C6 | C5 | N4 | 152.2° | 164.6° |
| C11 | C6 | C5 | C18 | 79.8° | 72.5° |
| C11 | C6 | C7 | H10 | 179.1° | 179.7° |
| C6 | C11 | C10 | H13 | 178.5° | 179.7° |
| C7 | C6 | C5 | C1 | 137.8° | 129.3° |
| C7 | C6 | C5 | N4 | 29.7° | 15.1° |
| C7 | C6 | C5 | C18 | 98.3° | 107.8° |
| C6 | C7 | C8 | H11 | 178.9° | 180.0° |
| C7 | C6 | C11 | H14 | 179.6° | 180.0° |
| C6 | C5 | C1 | O12 | 67.2° | 61.4° |
| C6 | C5 | C1 | N4 | 115.1° | 118.6° |
| C6 | C5 | C1 | C18 | 125.1° | 122.9° |
| C6 | C5 | C1 | N2 | 112.9° | 118.6° |
| C6 | C5 | N4 | C18 | 127.1° | 122.9° |
| C6 | C5 | C18 | N17 | 56.3° | 53.8° |
| C6 | C5 | N4 | C3 | 114.8° | 118.7° |
| C6 | C5 | C18 | C19 | 52.7° | 60.4° |
| C6 | C5 | C18 | C21 | 179.1° | 176.8° |
| C6 | C5 | N4 | H8 | 65.2° | 61.4° |
| C5 | C6 | C7 | H10 | 0.9° | 0.0° |
| C5 | C6 | C11 | H14 | 2.3° | 0.3° |
| O14 | C15 | N16 | N17 | 179.9° | 179.8° |
| O14 | C15 | N16 | C19 | 180.0° | 180.0° |
| O14 | C15 | N17 | C18 | 178.6° | 179.9° |
| O14 | C15 | N16 | H1 | 0.0° | 0.0° |
| O14 | C15 | N17 | H2 | 1.4° | 0.2° |
| O12 | C1 | C5 | N2 | 179.9° | 180.0° |
| O12 | C1 | C5 | N4 | 177.7° | 180.0° |
| O12 | C1 | C5 | C18 | 57.9° | 61.5° |
| O12 | C1 | N2 | C3 | 177.5° | 180.0° |
| O12 | C1 | N2 | H9 | 2.5° | 0.1° |
| C1 | C5 | N4 | C18 | 116.9° | 118.5° |
| C1 | C5 | C18 | N17 | 67.9° | 69.1° |
| C5 | C1 | N2 | C3 | 2.4° | 0.1° |
| C1 | C5 | N4 | C3 | 1.2° | 0.0° |
| C1 | C5 | C18 | C19 | 176.9° | 176.7° |
| C1 | C5 | C18 | C21 | 56.7° | 53.9° |
| C1 | C5 | N4 | H8 | 178.8° | 180.0° |
| C5 | C1 | N2 | H9 | 177.6° | 179.9° |
| N2 | C1 | C5 | N4 | 2.3° | 0.1° |
| N2 | C1 | C5 | C18 | 122.1° | 118.5° |
| C1 | N2 | C3 | H9 | 180.0° | 179.9° |
| C1 | N2 | C3 | N4 | 1.6° | 0.0° |
| C1 | N2 | C3 | O13 | 177.6° | 180.0° |
| N4 | C5 | C18 | N17 | 178.0° | 176.7° |
| C5 | N4 | C3 | N2 | 0.2° | 0.0° |
| C5 | N4 | C3 | H8 | 180.0° | 179.9° |
| C5 | N4 | C3 | O13 | 179.0° | 180.0° |
| N4 | C5 | C18 | C19 | 73.0° | 62.5° |
| N4 | C5 | C18 | C21 | 53.4° | 60.3° |
| C5 | C18 | N17 | C15 | 114.7° | 118.2° |
| C5 | C18 | C19 | N16 | 114.5° | 118.5° |
| C5 | C18 | N17 | C19 | 116.7° | 118.5° |
| C5 | C18 | N17 | C21 | 128.2° | 122.9° |
| C18 | C5 | N4 | C3 | 118.1° | 118.5° |
| C5 | C18 | C19 | C21 | 129.3° | 122.8° |
| C5 | C18 | C19 | O20 | 60.7° | 61.3° |
| C5 | C18 | C21 | C22 | 102.5° | 104.5° |
| C5 | C18 | C21 | C26 | 74.9° | 75.7° |
| C5 | C18 | N17 | H2 | 65.3° | 61.4° |
| C18 | C5 | N4 | H8 | 61.9° | 61.5° |
| C15 | N16 | C19 | H1 | 180.0° | 180.0° |
| N16 | C15 | N17 | C18 | 1.3° | 0.4° |
| C15 | N16 | C19 | C18 | 1.5° | 0.0° |
| C15 | N16 | C19 | O20 | 176.7° | 179.8° |
| N16 | C15 | N17 | H2 | 178.6° | 180.0° |
| N17 | C15 | N16 | C19 | 0.1° | 0.3° |
| C15 | N17 | C18 | H2 | 180.0° | 179.6° |
| C15 | N17 | C18 | C19 | 1.9° | 0.3° |
| C15 | N17 | C18 | C21 | 117.1° | 118.9° |
| N17 | C15 | N16 | H1 | 179.9° | 179.7° |
| N16 | C19 | C18 | N17 | 2.2° | 0.2° |
| N16 | C19 | C18 | O20 | 175.3° | 179.8° |
| N16 | C19 | C18 | C21 | 116.2° | 118.7° |
| N17 | C18 | C19 | C21 | 114.0° | 118.6° |
| N17 | C18 | C19 | O20 | 177.5° | 180.0° |
| N17 | C18 | C21 | C22 | 23.2° | 18.5° |
| N17 | C18 | C21 | C26 | 159.4° | 161.3° |
| N2 | C3 | N4 | O13 | 179.1° | 180.0° |
| N2 | C3 | N4 | H8 | 179.8° | 179.9° |
| N4 | C3 | N2 | H9 | 178.4° | 179.9° |
| O13 | C3 | N4 | H8 | 1.0° | 0.0° |
| O13 | C3 | N2 | H9 | 2.5° | 0.1° |
| C19 | C18 | C21 | C22 | 130.7° | 132.7° |
| C19 | C18 | C21 | C26 | 51.9° | 47.1° |
| C18 | C19 | N16 | H1 | 178.5° | 180.0° |
| C19 | C18 | N17 | H2 | 178.0° | 180.0° |
| O20 | C19 | C18 | C21 | 68.5° | 61.4° |
| O20 | C19 | N16 | H1 | 3.3° | 0.2° |
| C18 | C21 | C22 | C26 | 177.5° | 179.8° |
| C18 | C21 | C22 | C23 | 179.1° | 179.7° |
| C18 | C21 | C26 | C25 | 178.9° | 180.0° |
| C21 | C18 | N17 | H2 | 62.9° | 61.5° |
| C18 | C21 | C26 | H3 | 1.1° | 0.0° |
| C18 | C21 | C22 | H7 | 0.9° | 0.0° |
| C21 | C22 | C23 | H7 | 180.0° | 179.8° |
| C22 | C21 | C26 | C25 | 1.4° | 0.2° |
| C21 | C22 | C23 | C24 | 0.5° | 0.5° |
| C22 | C21 | C26 | H3 | 178.6° | 179.7° |
| C21 | C22 | C23 | H6 | 179.5° | 179.8° |
| C26 | C21 | C22 | C23 | 1.7° | 0.5° |
| C21 | C26 | C25 | H3 | 180.0° | 180.0° |
| C21 | C26 | C25 | C24 | 0.0° | 0.0° |
| C21 | C26 | C25 | H4 | 179.9° | 180.0° |
| C26 | C21 | C22 | H7 | 178.4° | 179.8° |
| C22 | C23 | C24 | H6 | 180.0° | 179.7° |
| C22 | C23 | C24 | C25 | 0.9° | 0.3° |
| C22 | C23 | C24 | H5 | 179.1° | 179.8° |
| C26 | C25 | C24 | C23 | 1.2° | 0.0° |
| C26 | C25 | C24 | H4 | 180.0° | 180.0° |
| C26 | C25 | C24 | H5 | 178.8° | 180.0° |
| C23 | C24 | C25 | H5 | 180.0° | 179.9° |
| C23 | C24 | C25 | H4 | 178.9° | 180.0° |
| C24 | C23 | C22 | H7 | 179.5° | 179.7° |
| C24 | C25 | C26 | H3 | 180.0° | 180.0° |
| C25 | C24 | C23 | H6 | 179.1° | 180.0° |
| H3 | C26 | C25 | H4 | 0.0° | 0.0° |
| H4 | C25 | C24 | H5 | 1.1° | 0.0° |
| H5 | C24 | C23 | H6 | 0.9° | 0.0° |
| H6 | C23 | C22 | H7 | 0.5° | 0.0° |
| H10 | C7 | C8 | H11 | 1.2° | 0.0° |
| H11 | C8 | C9 | H12 | 0.0° | 0.2° |
| H12 | C9 | C10 | H13 | 1.3° | 0.2° |
| H13 | C10 | C11 | H14 | 1.5° | 0.3° |
