9TO
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| N16 | C15 | sing | 1.35Å | 1.38Å | Aromatic |
| N16 | N17 | sing | 1.40Å | 1.37Å | Aromatic |
| C15 | C14 | doub | 1.36Å | 1.41Å | Aromatic |
| N17 | C18 | doub | 1.31Å | 1.40Å | Aromatic |
| C11 | C10 | doub | 1.38Å | 1.39Å | Aromatic |
| C11 | C12 | sing | 1.40Å | 1.40Å | Aromatic |
| C10 | N09 | sing | 1.32Å | 1.35Å | Aromatic |
| C14 | C18 | sing | 1.42Å | 1.49Å | Aromatic |
| C14 | C12 | sing | 1.48Å | 1.52Å | |
| C20 | N21 | sing | 1.32Å | 1.36Å | Aromatic |
| C20 | C19 | doub | 1.39Å | 1.41Å | Aromatic |
| C18 | C19 | sing | 1.48Å | 1.51Å | |
| C12 | N13 | doub | 1.33Å | 1.40Å | Aromatic |
| N09 | C08 | doub | 1.33Å | 1.36Å | Aromatic |
| N13 | C08 | sing | 1.32Å | 1.41Å | Aromatic |
| C08 | N07 | sing | 1.38Å | 1.44Å | |
| N21 | C22 | doub | 1.32Å | 1.35Å | Aromatic |
| C19 | C24 | sing | 1.40Å | 1.40Å | Aromatic |
| N07 | C06 | sing | 1.40Å | 1.48Å | |
| C06 | C25 | doub | 1.39Å | 1.43Å | Aromatic |
| C06 | C05 | sing | 1.39Å | 1.41Å | Aromatic |
| C22 | C23 | sing | 1.38Å | 1.40Å | Aromatic |
| C25 | C26 | sing | 1.38Å | 1.42Å | Aromatic |
| C05 | C04 | doub | 1.38Å | 1.43Å | Aromatic |
| C24 | C23 | doub | 1.38Å | 1.42Å | Aromatic |
| C01 | O02 | sing | 1.43Å | 1.42Å | |
| C26 | C03 | doub | 1.39Å | 1.39Å | Aromatic |
| C04 | C03 | sing | 1.39Å | 1.40Å | Aromatic |
| C03 | O02 | sing | 1.36Å | 1.41Å | |
| C20 | H1 | sing | 1.08Å | 1.08Å | |
| C22 | H2 | sing | 1.08Å | 1.08Å | |
| C23 | H3 | sing | 1.08Å | 1.08Å | |
| C24 | H4 | sing | 1.08Å | 1.08Å | |
| C25 | H5 | sing | 1.08Å | 1.08Å | |
| C26 | H6 | sing | 1.08Å | 1.08Å | |
| C01 | H7 | sing | 1.09Å | 1.10Å | |
| C01 | H8 | sing | 1.09Å | 1.10Å | |
| C01 | H9 | sing | 1.09Å | 1.10Å | |
| C04 | H10 | sing | 1.08Å | 1.08Å | |
| C05 | H11 | sing | 1.08Å | 1.08Å | |
| C10 | H12 | sing | 1.08Å | 1.08Å | |
| C11 | H13 | sing | 1.08Å | 1.08Å | |
| C15 | H14 | sing | 1.08Å | 1.08Å | |
| N07 | H15 | sing | 0.97Å | 1.00Å | |
| N16 | H16 | sing | 0.97Å | 1.00Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C15 | N16 | N17 | 111.1° | 108.5° |
| N16 | C15 | C14 | 109.0° | 107.8° |
| N16 | C15 | H14 | 125.5° | 126.1° |
| C15 | N16 | H16 | 124.5° | 125.7° |
| N16 | N17 | C18 | 107.7° | 108.5° |
| N17 | N16 | H16 | 124.4° | 125.7° |
| C15 | C14 | C18 | 104.8° | 107.4° |
| C15 | C14 | C12 | 123.7° | 126.3° |
| C14 | C15 | H14 | 125.5° | 126.1° |
| N17 | C18 | C14 | 107.3° | 107.8° |
| N17 | C18 | C19 | 116.6° | 126.1° |
| C10 | C11 | C12 | 117.5° | 118.4° |
| C11 | C10 | N09 | 123.3° | 119.3° |
| C11 | C10 | H12 | 118.4° | 120.3° |
| C10 | C11 | H13 | 121.2° | 120.8° |
| C11 | C12 | C14 | 120.3° | 120.5° |
| C11 | C12 | N13 | 121.4° | 118.9° |
| C12 | C11 | H13 | 121.2° | 120.8° |
| C10 | N09 | C08 | 118.3° | 121.0° |
| N09 | C10 | H12 | 118.4° | 120.3° |
| C18 | C14 | C12 | 131.1° | 126.3° |
| C14 | C18 | C19 | 135.9° | 126.1° |
| C14 | C12 | N13 | 118.0° | 120.5° |
| N21 | C20 | C19 | 126.3° | 120.6° |
| C20 | N21 | C22 | 119.3° | 121.9° |
| N21 | C20 | H1 | 116.9° | 119.7° |
| C20 | C19 | C18 | 121.3° | 120.5° |
| C20 | C19 | C24 | 112.5° | 118.9° |
| C19 | C20 | H1 | 116.8° | 119.7° |
| C18 | C19 | C24 | 126.1° | 120.5° |
| C12 | N13 | C08 | 116.1° | 120.6° |
| N09 | C08 | N13 | 123.3° | 121.7° |
| N09 | C08 | N07 | 113.7° | 119.1° |
| N13 | C08 | N07 | 122.9° | 119.2° |
| C08 | N07 | C06 | 132.3° | 120.0° |
| C08 | N07 | H15 | 113.9° | 120.0° |
| N21 | C22 | C23 | 120.2° | 121.1° |
| N21 | C22 | H2 | 119.9° | 119.5° |
| C19 | C24 | C23 | 123.3° | 118.3° |
| C19 | C24 | H4 | 118.3° | 120.9° |
| N07 | C06 | C25 | 119.9° | 120.0° |
| N07 | C06 | C05 | 124.2° | 120.0° |
| C06 | N07 | H15 | 113.8° | 120.0° |
| C25 | C06 | C05 | 115.9° | 120.0° |
| C06 | C25 | C26 | 122.7° | 120.0° |
| C06 | C25 | H5 | 118.7° | 120.0° |
| C06 | C05 | C04 | 121.3° | 120.0° |
| C06 | C05 | H11 | 119.3° | 120.1° |
| C22 | C23 | C24 | 118.3° | 119.3° |
| C23 | C22 | H2 | 119.9° | 119.5° |
| C22 | C23 | H3 | 120.9° | 120.4° |
| C25 | C26 | C03 | 120.0° | 120.0° |
| C26 | C25 | H5 | 118.6° | 120.1° |
| C25 | C26 | H6 | 120.0° | 120.0° |
| C05 | C04 | C03 | 121.1° | 120.0° |
| C05 | C04 | H10 | 119.4° | 120.0° |
| C04 | C05 | H11 | 119.3° | 120.0° |
| C24 | C23 | H3 | 120.8° | 120.3° |
| C23 | C24 | H4 | 118.4° | 120.9° |
| C01 | O02 | C03 | 114.3° | 117.0° |
| O02 | C01 | H7 | 109.5° | 109.4° |
| O02 | C01 | H8 | 109.5° | 109.5° |
| O02 | C01 | H9 | 109.5° | 109.4° |
| C26 | C03 | C04 | 118.9° | 120.0° |
| C26 | C03 | O02 | 121.0° | 120.0° |
| C03 | C26 | H6 | 120.0° | 120.0° |
| C04 | C03 | O02 | 120.0° | 120.0° |
| C03 | C04 | H10 | 119.4° | 120.0° |
| H7 | C01 | H8 | 109.5° | 109.5° |
| H7 | C01 | H9 | 109.5° | 109.4° |
| H8 | C01 | H9 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C15 | N16 | N17 | H16 | 180.0° | 179.8° |
| N16 | C15 | C14 | H14 | 180.0° | 179.9° |
| C15 | N16 | N17 | C18 | 0.0° | 0.4° |
| N16 | C15 | C14 | C18 | 2.5° | 0.0° |
| N16 | C15 | C14 | C12 | 176.7° | 179.8° |
| N17 | N16 | C15 | C14 | 1.7° | 0.2° |
| N16 | N17 | C18 | C14 | 1.6° | 0.4° |
| N16 | N17 | C18 | C19 | 178.1° | 179.6° |
| N17 | N16 | C15 | H14 | 178.3° | 179.7° |
| C15 | C14 | C18 | N17 | 2.5° | 0.2° |
| C15 | C14 | C12 | C11 | 149.7° | 6.3° |
| C15 | C14 | C18 | C12 | 173.5° | 179.7° |
| C15 | C14 | C18 | C19 | 178.0° | 179.7° |
| C15 | C14 | C12 | N13 | 24.2° | 173.9° |
| C14 | C15 | N16 | H16 | 178.3° | 180.0° |
| N17 | C18 | C14 | C19 | 175.5° | 180.0° |
| N17 | C18 | C14 | C12 | 176.0° | 180.0° |
| N17 | C18 | C19 | C20 | 28.4° | 44.5° |
| N17 | C18 | C19 | C24 | 147.3° | 135.5° |
| C18 | N17 | N16 | H16 | 180.0° | 179.9° |
| C10 | C11 | C12 | H13 | 180.0° | 179.7° |
| C11 | C10 | N09 | H12 | 180.0° | 179.9° |
| C10 | C11 | C12 | C14 | 176.0° | 180.0° |
| C10 | C11 | C12 | N13 | 2.3° | 0.3° |
| C11 | C10 | N09 | C08 | 0.8° | 0.0° |
| C12 | C11 | C10 | N09 | 0.3° | 0.3° |
| C11 | C12 | C14 | C18 | 22.8° | 174.0° |
| C11 | C12 | C14 | N13 | 173.9° | 179.7° |
| C11 | C12 | N13 | C08 | 3.1° | 0.0° |
| C12 | C11 | C10 | H12 | 179.7° | 179.7° |
| C10 | N09 | C08 | N13 | 0.1° | 0.3° |
| C10 | N09 | C08 | N07 | 179.4° | 180.0° |
| N09 | C10 | C11 | H13 | 179.7° | 180.0° |
| C14 | C18 | C19 | C20 | 156.3° | 135.5° |
| C18 | C14 | C12 | N13 | 163.3° | 5.7° |
| C14 | C18 | C19 | C24 | 27.9° | 44.5° |
| C18 | C14 | C15 | H14 | 177.5° | 179.9° |
| C12 | C14 | C18 | C19 | 8.5° | 0.0° |
| C14 | C12 | N13 | C08 | 176.9° | 179.8° |
| C14 | C12 | C11 | H13 | 4.0° | 0.3° |
| C12 | C14 | C15 | H14 | 3.4° | 0.3° |
| N21 | C20 | C19 | H1 | 180.0° | 179.7° |
| N21 | C20 | C19 | C18 | 179.0° | 180.0° |
| N21 | C20 | C19 | C24 | 2.8° | 0.0° |
| C20 | N21 | C22 | C23 | 1.3° | 0.0° |
| C20 | N21 | C22 | H2 | 178.8° | 180.0° |
| C20 | C19 | C18 | C24 | 175.7° | 179.9° |
| C19 | C20 | N21 | C22 | 2.6° | 0.0° |
| C20 | C19 | C24 | C23 | 1.7° | 0.0° |
| C20 | C19 | C24 | H4 | 178.3° | 180.0° |
| C18 | C19 | C24 | C23 | 177.8° | 180.0° |
| C18 | C19 | C20 | H1 | 1.0° | 0.3° |
| C18 | C19 | C24 | H4 | 2.2° | 0.1° |
| C12 | N13 | C08 | N09 | 2.0° | 0.3° |
| C12 | N13 | C08 | N07 | 178.8° | 180.0° |
| N13 | C12 | C11 | H13 | 177.7° | 180.0° |
| N09 | C08 | N13 | N07 | 179.2° | 179.7° |
| N09 | C08 | N07 | C06 | 165.9° | 5.5° |
| C08 | N09 | C10 | H12 | 179.2° | 180.0° |
| N09 | C08 | N07 | H15 | 14.2° | 174.4° |
| N13 | C08 | N07 | C06 | 14.8° | 174.8° |
| N13 | C08 | N07 | H15 | 165.1° | 5.2° |
| C08 | N07 | C06 | H15 | 180.0° | 180.0° |
| C08 | N07 | C06 | C25 | 174.9° | 146.8° |
| C08 | N07 | C06 | C05 | 6.1° | 33.7° |
| N21 | C22 | C23 | H2 | 180.0° | 180.0° |
| N21 | C22 | C23 | C24 | 0.4° | 0.0° |
| C22 | N21 | C20 | H1 | 177.4° | 179.7° |
| N21 | C22 | C23 | H3 | 179.6° | 180.0° |
| C19 | C24 | C23 | C22 | 0.7° | 0.0° |
| C19 | C24 | C23 | H4 | 180.0° | 180.0° |
| C24 | C19 | C20 | H1 | 177.2° | 179.7° |
| C19 | C24 | C23 | H3 | 179.3° | 180.0° |
| N07 | C06 | C25 | C05 | 179.1° | 179.5° |
| N07 | C06 | C25 | C26 | 179.5° | 180.0° |
| N07 | C06 | C05 | C04 | 179.4° | 180.0° |
| N07 | C06 | C25 | H5 | 0.5° | 0.2° |
| N07 | C06 | C05 | H11 | 0.6° | 0.3° |
| C06 | C25 | C26 | H5 | 180.0° | 179.8° |
| C25 | C06 | C05 | C04 | 0.4° | 0.5° |
| C06 | C25 | C26 | C03 | 0.2° | 0.2° |
| C06 | C25 | C26 | H6 | 179.9° | 179.8° |
| C25 | C06 | C05 | H11 | 179.6° | 179.8° |
| C25 | C06 | N07 | H15 | 5.1° | 33.2° |
| C05 | C06 | C25 | C26 | 0.4° | 0.5° |
| C06 | C05 | C04 | H11 | 180.0° | 179.7° |
| C06 | C05 | C04 | C03 | 0.1° | 0.2° |
| C05 | C06 | C25 | H5 | 179.6° | 179.7° |
| C06 | C05 | C04 | H10 | 179.9° | 179.7° |
| C05 | C06 | N07 | H15 | 173.9° | 146.3° |
| C22 | C23 | C24 | H3 | 180.0° | 179.9° |
| C22 | C23 | C24 | H4 | 179.3° | 180.0° |
| C25 | C26 | C03 | H6 | 180.0° | 180.0° |
| C25 | C26 | C03 | C04 | 0.2° | 0.0° |
| C25 | C26 | C03 | O02 | 179.6° | 180.0° |
| C05 | C04 | C03 | C26 | 0.2° | 0.0° |
| C05 | C04 | C03 | H10 | 180.0° | 180.0° |
| C05 | C04 | C03 | O02 | 179.6° | 180.0° |
| C24 | C23 | C22 | H2 | 179.7° | 180.0° |
| C01 | O02 | C03 | C26 | 71.2° | 180.0° |
| C01 | O02 | C03 | C04 | 109.0° | 0.0° |
| O02 | C01 | H7 | H8 | 120.0° | 120.0° |
| O02 | C01 | H7 | H9 | 120.0° | 119.9° |
| O02 | C01 | H8 | H9 | 120.0° | 120.0° |
| C26 | C03 | C04 | O02 | 179.8° | 179.9° |
| C03 | C26 | C25 | H5 | 179.8° | 180.0° |
| C26 | C03 | C04 | H10 | 179.8° | 180.0° |
| C04 | C03 | C26 | H6 | 179.8° | 179.9° |
| C03 | C04 | C05 | H11 | 179.9° | 180.0° |
| O02 | C03 | C26 | H6 | 0.4° | 0.0° |
| C03 | O02 | C01 | H7 | 180.0° | 60.0° |
| C03 | O02 | C01 | H8 | 60.0° | 180.0° |
| C03 | O02 | C01 | H9 | 60.0° | 60.0° |
| O02 | C03 | C04 | H10 | 0.4° | 0.0° |
| H2 | C22 | C23 | H3 | 0.3° | 0.1° |
| H3 | C23 | C24 | H4 | 0.7° | 0.0° |
| H5 | C25 | C26 | H6 | 0.1° | 0.0° |
| H7 | C01 | H8 | H9 | 120.0° | 120.0° |
| H10 | C04 | C05 | H11 | 0.1° | 0.0° |
| H12 | C10 | C11 | H13 | 0.3° | 0.0° |
| H14 | C15 | N16 | H16 | 1.7° | 0.1° |
