9OJ
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| N17 | C16 | sing | 1.39Å | 1.36Å | |
| C15 | C16 | doub | 1.40Å | 1.39Å | Aromatic |
| C15 | C13 | sing | 1.36Å | 1.39Å | Aromatic |
| C16 | N18 | sing | 1.32Å | 1.35Å | Aromatic |
| C14 | C13 | sing | 1.51Å | 1.50Å | |
| C13 | C12 | doub | 1.41Å | 1.39Å | Aromatic |
| N18 | C19 | doub | 1.34Å | 1.35Å | Aromatic |
| C12 | C19 | sing | 1.42Å | 1.39Å | Aromatic |
| C12 | C11 | sing | 1.40Å | 1.40Å | Aromatic |
| C19 | C20 | sing | 1.41Å | 1.39Å | Aromatic |
| C11 | C10 | doub | 1.36Å | 1.39Å | Aromatic |
| C20 | C09 | doub | 1.36Å | 1.39Å | Aromatic |
| C10 | C09 | sing | 1.39Å | 1.39Å | Aromatic |
| C09 | C08 | sing | 1.51Å | 1.52Å | |
| C08 | N07 | sing | 1.47Å | 1.47Å | |
| N07 | C06 | sing | 1.47Å | 1.47Å | |
| C06 | C05 | sing | 1.53Å | 1.53Å | |
| C05 | C04 | sing | 1.51Å | 1.51Å | |
| C21 | C04 | doub | 1.38Å | 1.39Å | Aromatic |
| C21 | C22 | sing | 1.38Å | 1.40Å | Aromatic |
| C04 | C03 | sing | 1.38Å | 1.39Å | Aromatic |
| C22 | C23 | doub | 1.40Å | 1.40Å | Aromatic |
| C03 | C02 | doub | 1.38Å | 1.37Å | Aromatic |
| C23 | C02 | sing | 1.40Å | 1.38Å | Aromatic |
| C23 | C24 | sing | 1.43Å | 1.29Å | |
| C02 | C01 | sing | 1.51Å | 1.49Å | |
| C24 | N25 | trip | 1.14Å | 1.16Å | |
| C01 | H1 | sing | 1.09Å | 1.10Å | |
| C01 | H2 | sing | 1.09Å | 1.10Å | |
| C01 | H3 | sing | 1.09Å | 1.10Å | |
| C22 | H4 | sing | 1.08Å | 1.08Å | |
| C21 | H5 | sing | 1.08Å | 1.08Å | |
| C03 | H6 | sing | 1.08Å | 1.08Å | |
| C05 | H7 | sing | 1.09Å | 1.10Å | |
| C05 | H8 | sing | 1.09Å | 1.10Å | |
| C06 | H9 | sing | 1.09Å | 1.10Å | |
| C06 | H10 | sing | 1.09Å | 1.10Å | |
| N07 | H11 | sing | 1.01Å | 1.00Å | |
| C08 | H13 | sing | 1.09Å | 1.10Å | |
| C08 | H14 | sing | 1.09Å | 1.10Å | |
| C20 | H15 | sing | 1.08Å | 1.08Å | |
| C11 | H16 | sing | 1.08Å | 1.08Å | |
| C10 | H17 | sing | 1.08Å | 1.08Å | |
| N17 | H18 | sing | 0.97Å | 1.00Å | |
| N17 | H19 | sing | 0.97Å | 1.00Å | |
| C15 | H20 | sing | 1.08Å | 1.08Å | |
| C14 | H21 | sing | 1.09Å | 1.10Å | |
| C14 | H22 | sing | 1.09Å | 1.10Å | |
| C14 | H23 | sing | 1.09Å | 1.10Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| N17 | C16 | C15 | 120.5° | 119.2° |
| N17 | C16 | N18 | 119.5° | 119.2° |
| C16 | N17 | H18 | 109.5° | 120.0° |
| C16 | N17 | H19 | 109.5° | 120.1° |
| C16 | C15 | C13 | 119.2° | 119.8° |
| C15 | C16 | N18 | 120.0° | 121.6° |
| C16 | C15 | H20 | 120.4° | 120.1° |
| C15 | C13 | C14 | 120.5° | 120.9° |
| C15 | C13 | C12 | 120.0° | 118.3° |
| C13 | C15 | H20 | 120.4° | 120.0° |
| C16 | N18 | C19 | 121.5° | 121.2° |
| C14 | C13 | C12 | 119.5° | 120.9° |
| C13 | C14 | H21 | 109.5° | 109.5° |
| C13 | C14 | H22 | 109.5° | 109.4° |
| C13 | C14 | H23 | 109.5° | 109.5° |
| C13 | C12 | C19 | 118.9° | 119.1° |
| C13 | C12 | C11 | 120.8° | 121.3° |
| N18 | C19 | C12 | 120.5° | 120.0° |
| N18 | C19 | C20 | 120.0° | 120.9° |
| C19 | C12 | C11 | 120.3° | 119.6° |
| C12 | C19 | C20 | 119.5° | 119.1° |
| C12 | C11 | C10 | 119.8° | 119.7° |
| C12 | C11 | H16 | 120.1° | 120.2° |
| C19 | C20 | C09 | 120.6° | 119.7° |
| C19 | C20 | H15 | 119.7° | 120.2° |
| C11 | C10 | C09 | 120.0° | 120.8° |
| C10 | C11 | H16 | 120.1° | 120.2° |
| C11 | C10 | H17 | 120.0° | 119.6° |
| C20 | C09 | C10 | 119.8° | 121.0° |
| C20 | C09 | C08 | 119.4° | 119.5° |
| C09 | C20 | H15 | 119.7° | 120.1° |
| C10 | C09 | C08 | 120.8° | 119.5° |
| C09 | C10 | H17 | 120.0° | 119.6° |
| C09 | C08 | N07 | 112.2° | 109.5° |
| C09 | C08 | H13 | 108.8° | 109.5° |
| C09 | C08 | H14 | 108.8° | 109.4° |
| C08 | N07 | C06 | 107.6° | 111.1° |
| C08 | N07 | H11 | 109.9° | 111.0° |
| N07 | C08 | H13 | 108.8° | 109.5° |
| N07 | C08 | H14 | 108.8° | 109.4° |
| N07 | C06 | C05 | 112.4° | 109.5° |
| N07 | C06 | H9 | 108.7° | 109.5° |
| N07 | C06 | H10 | 108.7° | 109.4° |
| C06 | N07 | H11 | 110.0° | 111.0° |
| C06 | C05 | C04 | 106.1° | 109.5° |
| C06 | C05 | H7 | 110.3° | 109.5° |
| C06 | C05 | H8 | 110.3° | 109.5° |
| C05 | C06 | H9 | 108.7° | 109.5° |
| C05 | C06 | H10 | 108.7° | 109.5° |
| C05 | C04 | C21 | 119.5° | 119.8° |
| C05 | C04 | C03 | 120.6° | 119.8° |
| C04 | C05 | H7 | 110.3° | 109.5° |
| C04 | C05 | H8 | 110.3° | 109.4° |
| C04 | C21 | C22 | 120.4° | 120.1° |
| C21 | C04 | C03 | 120.0° | 120.3° |
| C04 | C21 | H5 | 119.8° | 119.9° |
| C21 | C22 | C23 | 118.7° | 119.8° |
| C21 | C22 | H4 | 120.6° | 120.0° |
| C22 | C21 | H5 | 119.8° | 120.0° |
| C04 | C03 | C02 | 120.2° | 120.1° |
| C04 | C03 | H6 | 119.9° | 120.0° |
| C22 | C23 | C02 | 120.3° | 119.7° |
| C22 | C23 | C24 | 119.5° | 120.1° |
| C23 | C22 | H4 | 120.7° | 120.1° |
| C03 | C02 | C23 | 120.4° | 119.8° |
| C03 | C02 | C01 | 118.3° | 120.1° |
| C02 | C03 | H6 | 119.9° | 119.9° |
| C02 | C23 | C24 | 120.1° | 120.1° |
| C23 | C02 | C01 | 121.3° | 120.1° |
| C23 | C24 | N25 | 176.8° | 180.0° |
| C02 | C01 | H1 | 109.5° | 109.5° |
| C02 | C01 | H2 | 109.5° | 109.4° |
| C02 | C01 | H3 | 109.5° | 109.4° |
| H1 | C01 | H2 | 109.5° | 109.5° |
| H1 | C01 | H3 | 109.5° | 109.5° |
| H2 | C01 | H3 | 109.5° | 109.5° |
| H7 | C05 | H8 | 109.5° | 109.5° |
| H9 | C06 | H10 | 109.5° | 109.4° |
| H13 | C08 | H14 | 109.5° | 109.5° |
| H18 | N17 | H19 | 109.5° | 120.0° |
| H21 | C14 | H22 | 109.5° | 109.5° |
| H21 | C14 | H23 | 109.5° | 109.5° |
| H22 | C14 | H23 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| N17 | C16 | C15 | N18 | 179.3° | 180.0° |
| N17 | C16 | C15 | C13 | 179.5° | 179.9° |
| N17 | C16 | N18 | C19 | 179.4° | 180.0° |
| C16 | N17 | H18 | H19 | 120.0° | 180.0° |
| N17 | C16 | C15 | H20 | 0.5° | 0.0° |
| C16 | C15 | C13 | H20 | 180.0° | 180.0° |
| C16 | C15 | C13 | C14 | 179.4° | 180.0° |
| C16 | C15 | C13 | C12 | 0.3° | 0.1° |
| C15 | C16 | N18 | C19 | 0.0° | 0.1° |
| C15 | C16 | N17 | H18 | 179.3° | 180.0° |
| C15 | C16 | N17 | H19 | 59.3° | 0.0° |
| C13 | C15 | C16 | N18 | 0.2° | 0.1° |
| C15 | C13 | C14 | C12 | 179.2° | 180.0° |
| C15 | C13 | C12 | C19 | 0.8° | 0.1° |
| C15 | C13 | C12 | C11 | 179.2° | 179.9° |
| C15 | C13 | C14 | H21 | 90.4° | 90.0° |
| C15 | C13 | C14 | H22 | 149.6° | 150.0° |
| C15 | C13 | C14 | H23 | 29.6° | 30.0° |
| C16 | N18 | C19 | C12 | 0.5° | 0.0° |
| C16 | N18 | C19 | C20 | 179.5° | 180.0° |
| N18 | C16 | N17 | H18 | 0.0° | 0.0° |
| N18 | C16 | N17 | H19 | 120.0° | 180.0° |
| N18 | C16 | C15 | H20 | 179.8° | 180.0° |
| C14 | C13 | C12 | C19 | 180.0° | 180.0° |
| C14 | C13 | C12 | C11 | 0.0° | 0.0° |
| C14 | C13 | C15 | H20 | 0.6° | 0.0° |
| C13 | C14 | H21 | H22 | 120.0° | 120.0° |
| C13 | C14 | H21 | H23 | 120.0° | 120.0° |
| C13 | C14 | H22 | H23 | 120.0° | 120.0° |
| C13 | C12 | C19 | N18 | 0.9° | 0.0° |
| C13 | C12 | C19 | C11 | 180.0° | 180.0° |
| C13 | C12 | C19 | C20 | 179.1° | 180.0° |
| C13 | C12 | C11 | C10 | 179.5° | 179.7° |
| C13 | C12 | C11 | H16 | 0.5° | 0.0° |
| C12 | C13 | C15 | H20 | 179.7° | 179.9° |
| C12 | C13 | C14 | H21 | 90.4° | 90.1° |
| C12 | C13 | C14 | H22 | 29.6° | 29.9° |
| C12 | C13 | C14 | H23 | 149.6° | 149.9° |
| N18 | C19 | C12 | C20 | 180.0° | 180.0° |
| N18 | C19 | C12 | C11 | 179.1° | 180.0° |
| N18 | C19 | C20 | C09 | 179.3° | 180.0° |
| N18 | C19 | C20 | H15 | 0.7° | 0.0° |
| C19 | C12 | C11 | C10 | 0.5° | 0.3° |
| C12 | C19 | C20 | C09 | 0.7° | 0.0° |
| C12 | C19 | C20 | H15 | 179.3° | 180.0° |
| C19 | C12 | C11 | H16 | 179.5° | 180.0° |
| C11 | C12 | C19 | C20 | 0.9° | 0.0° |
| C12 | C11 | C10 | H16 | 180.0° | 179.7° |
| C12 | C11 | C10 | C09 | 0.1° | 0.6° |
| C12 | C11 | C10 | H17 | 179.8° | 180.0° |
| C19 | C20 | C09 | H15 | 180.0° | 180.0° |
| C19 | C20 | C09 | C10 | 0.0° | 0.2° |
| C19 | C20 | C09 | C08 | 179.7° | 180.0° |
| C11 | C10 | C09 | C20 | 0.4° | 0.6° |
| C11 | C10 | C09 | H17 | 180.0° | 179.4° |
| C11 | C10 | C09 | C08 | 179.9° | 179.7° |
| C20 | C09 | C10 | C08 | 179.7° | 179.8° |
| C20 | C09 | C08 | N07 | 133.7° | 90.0° |
| C20 | C09 | C08 | H13 | 105.9° | 30.1° |
| C20 | C09 | C08 | H14 | 13.3° | 150.0° |
| C20 | C09 | C10 | H17 | 179.6° | 180.0° |
| C10 | C09 | C08 | N07 | 46.0° | 90.2° |
| C10 | C09 | C08 | H13 | 74.4° | 149.7° |
| C10 | C09 | C08 | H14 | 166.4° | 29.7° |
| C10 | C09 | C20 | H15 | 180.0° | 179.7° |
| C09 | C10 | C11 | H16 | 179.9° | 179.7° |
| C09 | C08 | N07 | H13 | 120.4° | 120.1° |
| C09 | C08 | N07 | H14 | 120.4° | 120.0° |
| C09 | C08 | N07 | C06 | 163.6° | 180.0° |
| C09 | C08 | N07 | H11 | 76.7° | 56.0° |
| C09 | C08 | H13 | H14 | 118.7° | 120.0° |
| C08 | C09 | C20 | H15 | 0.3° | 0.0° |
| C08 | C09 | C10 | H17 | 0.1° | 0.2° |
| C08 | N07 | C06 | H11 | 119.7° | 123.9° |
| C08 | N07 | C06 | C05 | 108.5° | 180.0° |
| C08 | N07 | C06 | H9 | 131.1° | 59.9° |
| C08 | N07 | C06 | H10 | 12.0° | 60.0° |
| N07 | C08 | H13 | H14 | 118.7° | 119.9° |
| N07 | C06 | C05 | H9 | 120.4° | 120.1° |
| N07 | C06 | C05 | H10 | 120.4° | 120.0° |
| N07 | C06 | C05 | C04 | 156.0° | 180.0° |
| N07 | C06 | C05 | H7 | 84.5° | 60.0° |
| N07 | C06 | C05 | H8 | 36.6° | 60.1° |
| N07 | C06 | H9 | H10 | 118.7° | 119.9° |
| C06 | N07 | C08 | H13 | 43.2° | 59.9° |
| C06 | N07 | C08 | H14 | 76.0° | 60.0° |
| C06 | C05 | C04 | H7 | 119.5° | 120.0° |
| C06 | C05 | C04 | H8 | 119.5° | 120.0° |
| C06 | C05 | C04 | C21 | 97.8° | 90.0° |
| C06 | C05 | C04 | C03 | 80.5° | 89.8° |
| C06 | C05 | H7 | H8 | 121.6° | 120.0° |
| C05 | C06 | H9 | H10 | 118.6° | 120.0° |
| C05 | C06 | N07 | H11 | 11.3° | 56.0° |
| C05 | C04 | C21 | C03 | 178.4° | 179.8° |
| C05 | C04 | C21 | C22 | 178.6° | 180.0° |
| C05 | C04 | C03 | C02 | 178.9° | 179.7° |
| C05 | C04 | C21 | H5 | 1.5° | 0.2° |
| C05 | C04 | C03 | H6 | 1.1° | 0.2° |
| C04 | C05 | H7 | H8 | 121.5° | 120.0° |
| C04 | C05 | C06 | H9 | 35.6° | 60.0° |
| C04 | C05 | C06 | H10 | 83.6° | 60.0° |
| C04 | C21 | C22 | H5 | 180.0° | 179.8° |
| C04 | C21 | C22 | C23 | 0.3° | 0.1° |
| C21 | C04 | C03 | C02 | 0.6° | 0.5° |
| C04 | C21 | C22 | H4 | 179.7° | 180.0° |
| C21 | C04 | C03 | H6 | 179.5° | 180.0° |
| C21 | C04 | C05 | H7 | 21.6° | 150.0° |
| C21 | C04 | C05 | H8 | 142.7° | 29.9° |
| C22 | C21 | C04 | C03 | 0.2° | 0.2° |
| C21 | C22 | C23 | H4 | 180.0° | 179.9° |
| C21 | C22 | C23 | C02 | 0.8° | 0.0° |
| C21 | C22 | C23 | C24 | 178.4° | 179.7° |
| C04 | C03 | C02 | H6 | 180.0° | 179.5° |
| C04 | C03 | C02 | C23 | 1.1° | 0.5° |
| C04 | C03 | C02 | C01 | 179.4° | 179.4° |
| C03 | C04 | C21 | H5 | 179.8° | 180.0° |
| C03 | C04 | C05 | H7 | 160.0° | 30.2° |
| C03 | C04 | C05 | H8 | 38.9° | 150.3° |
| C22 | C23 | C02 | C03 | 1.2° | 0.3° |
| C22 | C23 | C02 | C24 | 177.5° | 179.7° |
| C22 | C23 | C02 | C01 | 179.3° | 179.7° |
| C22 | C23 | C24 | N25 | 129.6° | 93.8° |
| C23 | C22 | C21 | H5 | 179.7° | 179.7° |
| C03 | C02 | C23 | C01 | 179.5° | 180.0° |
| C03 | C02 | C23 | C24 | 178.7° | 180.0° |
| C03 | C02 | C01 | H1 | 89.8° | 90.0° |
| C03 | C02 | C01 | H2 | 150.2° | 30.0° |
| C03 | C02 | C01 | H3 | 30.2° | 150.0° |
| C02 | C23 | C24 | N25 | 52.8° | 86.4° |
| C23 | C02 | C01 | H1 | 89.7° | 90.0° |
| C23 | C02 | C01 | H2 | 30.3° | 150.0° |
| C23 | C02 | C01 | H3 | 150.3° | 30.0° |
| C02 | C23 | C22 | H4 | 179.2° | 180.0° |
| C23 | C02 | C03 | H6 | 179.0° | 180.0° |
| C24 | C23 | C02 | C01 | 1.8° | 0.0° |
| C24 | C23 | C22 | H4 | 1.6° | 0.3° |
| C02 | C01 | H1 | H2 | 120.0° | 120.0° |
| C02 | C01 | H1 | H3 | 120.0° | 119.9° |
| C02 | C01 | H2 | H3 | 120.0° | 119.9° |
| C01 | C02 | C03 | H6 | 0.6° | 0.0° |
| H1 | C01 | H2 | H3 | 120.0° | 120.1° |
| H4 | C22 | C21 | H5 | 0.3° | 0.2° |
| H7 | C05 | C06 | H9 | 155.0° | 180.0° |
| H7 | C05 | C06 | H10 | 35.9° | 60.0° |
| H8 | C05 | C06 | H9 | 83.9° | 60.0° |
| H8 | C05 | C06 | H10 | 157.0° | 180.0° |
| H9 | C06 | N07 | H11 | 109.2° | 64.1° |
| H10 | C06 | N07 | H11 | 131.7° | 176.1° |
| H11 | N07 | C08 | H13 | 162.9° | 64.0° |
| H11 | N07 | C08 | H14 | 43.8° | 176.0° |
| H16 | C11 | C10 | H17 | 0.2° | 0.3° |
| H21 | C14 | H22 | H23 | 120.0° | 120.0° |
