A1JOA
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| N17 | C16 | doub | 1.32Å | 1.36Å | Aromatic |
| N17 | C18 | sing | 1.32Å | 1.32Å | Aromatic |
| C16 | C15 | sing | 1.38Å | 1.45Å | Aromatic |
| C18 | C19 | doub | 1.38Å | 1.42Å | Aromatic |
| C15 | C14 | doub | 1.40Å | 1.35Å | Aromatic |
| C19 | C14 | sing | 1.40Å | 1.48Å | Aromatic |
| C14 | C05 | sing | 1.48Å | 1.48Å | |
| C22 | C21 | doub | 1.38Å | 1.41Å | Aromatic |
| C22 | C23 | sing | 1.38Å | 1.39Å | Aromatic |
| C21 | C20 | sing | 1.40Å | 1.35Å | Aromatic |
| F24 | C23 | sing | 1.35Å | 1.34Å | |
| C23 | C25 | doub | 1.39Å | 1.33Å | Aromatic |
| C05 | N06 | doub | 1.33Å | 1.36Å | Aromatic |
| C05 | C04 | sing | 1.40Å | 1.39Å | Aromatic |
| N06 | C07 | sing | 1.32Å | 1.34Å | Aromatic |
| C20 | C04 | sing | 1.48Å | 1.53Å | |
| C20 | C26 | doub | 1.39Å | 1.38Å | Aromatic |
| C04 | N03 | doub | 1.33Å | 1.41Å | Aromatic |
| C25 | C26 | sing | 1.38Å | 1.41Å | Aromatic |
| C13 | C12 | sing | 1.53Å | 1.51Å | |
| C13 | N08 | sing | 1.47Å | 1.49Å | |
| C07 | N08 | sing | 1.39Å | 1.45Å | |
| C07 | C02 | doub | 1.40Å | 1.42Å | Aromatic |
| C12 | N11 | sing | 1.47Å | 1.42Å | |
| N11 | C10 | sing | 1.47Å | 1.43Å | |
| N08 | C09 | sing | 1.47Å | 1.49Å | |
| C09 | C10 | sing | 1.53Å | 1.51Å | |
| N03 | C02 | sing | 1.32Å | 1.32Å | Aromatic |
| C02 | N01 | sing | 1.39Å | 1.43Å | |
| C13 | H1 | sing | 1.09Å | 1.10Å | |
| C13 | H2 | sing | 1.09Å | 1.10Å | |
| C10 | H3 | sing | 1.09Å | 1.10Å | |
| C10 | H4 | sing | 1.09Å | 1.10Å | |
| C12 | H5 | sing | 1.09Å | 1.10Å | |
| C12 | H6 | sing | 1.09Å | 1.10Å | |
| C09 | H7 | sing | 1.09Å | 1.10Å | |
| C09 | H8 | sing | 1.09Å | 1.10Å | |
| C15 | H9 | sing | 1.08Å | 1.08Å | |
| C16 | H10 | sing | 1.08Å | 1.08Å | |
| C18 | H11 | sing | 1.08Å | 1.08Å | |
| C19 | H12 | sing | 1.08Å | 1.08Å | |
| C21 | H13 | sing | 1.08Å | 1.08Å | |
| C22 | H14 | sing | 1.08Å | 1.08Å | |
| C25 | H15 | sing | 1.08Å | 1.08Å | |
| C26 | H16 | sing | 1.08Å | 1.08Å | |
| N01 | H17 | sing | 0.97Å | 1.00Å | |
| N01 | H18 | sing | 0.97Å | 1.00Å | |
| N11 | H19 | sing | 1.01Å | 1.00Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C16 | N17 | C18 | 121.3° | 122.0° |
| N17 | C16 | C15 | 121.9° | 120.9° |
| N17 | C16 | H10 | 119.0° | 119.6° |
| N17 | C18 | C19 | 119.6° | 120.9° |
| N17 | C18 | H11 | 120.2° | 119.6° |
| C16 | C15 | C14 | 119.1° | 119.0° |
| C16 | C15 | H9 | 120.4° | 120.5° |
| C15 | C16 | H10 | 119.0° | 119.5° |
| C18 | C19 | C14 | 121.1° | 119.0° |
| C19 | C18 | H11 | 120.2° | 119.5° |
| C18 | C19 | H12 | 119.5° | 120.6° |
| C15 | C14 | C19 | 116.8° | 118.1° |
| C15 | C14 | C05 | 123.3° | 121.0° |
| C14 | C15 | H9 | 120.5° | 120.4° |
| C19 | C14 | C05 | 119.1° | 120.9° |
| C14 | C19 | H12 | 119.5° | 120.4° |
| C14 | C05 | N06 | 112.3° | 120.0° |
| C14 | C05 | C04 | 127.3° | 120.0° |
| C21 | C22 | C23 | 118.7° | 120.1° |
| C22 | C21 | C20 | 120.1° | 119.9° |
| C22 | C21 | H13 | 120.0° | 120.1° |
| C21 | C22 | H14 | 120.6° | 119.9° |
| C22 | C23 | F24 | 119.3° | 119.9° |
| C22 | C23 | C25 | 120.9° | 120.2° |
| C23 | C22 | H14 | 120.6° | 120.0° |
| C21 | C20 | C04 | 115.4° | 120.1° |
| C21 | C20 | C26 | 120.7° | 119.8° |
| C20 | C21 | H13 | 120.0° | 120.1° |
| F24 | C23 | C25 | 119.7° | 119.9° |
| C23 | C25 | C26 | 120.5° | 120.1° |
| C23 | C25 | H15 | 119.8° | 119.9° |
| N06 | C05 | C04 | 119.7° | 120.0° |
| C05 | N06 | C07 | 119.2° | 120.0° |
| C05 | C04 | C20 | 126.8° | 120.1° |
| C05 | C04 | N03 | 120.2° | 119.9° |
| N06 | C07 | N08 | 117.8° | 119.9° |
| N06 | C07 | C02 | 122.0° | 120.1° |
| C04 | C20 | C26 | 123.2° | 120.1° |
| C20 | C04 | N03 | 112.4° | 120.0° |
| C20 | C26 | C25 | 118.8° | 119.9° |
| C20 | C26 | H16 | 120.6° | 120.1° |
| C04 | N03 | C02 | 119.4° | 120.0° |
| C26 | C25 | H15 | 119.7° | 120.0° |
| C25 | C26 | H16 | 120.6° | 120.0° |
| C12 | C13 | N08 | 109.9° | 109.4° |
| C13 | C12 | N11 | 110.7° | 109.4° |
| C12 | C13 | H1 | 109.4° | 109.5° |
| C12 | C13 | H2 | 109.4° | 109.5° |
| C13 | C12 | H5 | 109.2° | 109.5° |
| C13 | C12 | H6 | 109.2° | 109.5° |
| C13 | N08 | C07 | 116.7° | 111.0° |
| C13 | N08 | C09 | 105.9° | 110.9° |
| N08 | C13 | H1 | 109.4° | 109.5° |
| N08 | C13 | H2 | 109.4° | 109.4° |
| N08 | C07 | C02 | 120.1° | 120.0° |
| C07 | N08 | C09 | 112.9° | 111.0° |
| C07 | C02 | N03 | 119.3° | 120.1° |
| C07 | C02 | N01 | 120.7° | 120.0° |
| C12 | N11 | C10 | 113.6° | 110.9° |
| N11 | C12 | H5 | 109.1° | 109.5° |
| N11 | C12 | H6 | 109.2° | 109.4° |
| C12 | N11 | H19 | 108.4° | 111.0° |
| N11 | C10 | C09 | 110.7° | 109.4° |
| N11 | C10 | H3 | 109.2° | 109.5° |
| N11 | C10 | H4 | 109.1° | 109.5° |
| C10 | N11 | H19 | 108.4° | 111.0° |
| N08 | C09 | C10 | 112.4° | 109.4° |
| N08 | C09 | H7 | 108.7° | 109.5° |
| N08 | C09 | H8 | 108.8° | 109.6° |
| C09 | C10 | H3 | 109.1° | 109.5° |
| C09 | C10 | H4 | 109.2° | 109.5° |
| C10 | C09 | H7 | 108.8° | 109.5° |
| C10 | C09 | H8 | 108.7° | 109.5° |
| N03 | C02 | N01 | 120.0° | 119.9° |
| C02 | N01 | H17 | 109.5° | 120.0° |
| C02 | N01 | H18 | 109.5° | 120.1° |
| H1 | C13 | H2 | 109.5° | 109.5° |
| H3 | C10 | H4 | 109.5° | 109.5° |
| H5 | C12 | H6 | 109.5° | 109.6° |
| H7 | C09 | H8 | 109.5° | 109.5° |
| H17 | N01 | H18 | 109.5° | 119.9° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| N17 | C16 | C15 | H10 | 180.0° | 180.0° |
| C16 | N17 | C18 | C19 | 1.0° | 0.3° |
| N17 | C16 | C15 | C14 | 3.2° | 0.0° |
| N17 | C16 | C15 | H9 | 176.8° | 180.0° |
| C16 | N17 | C18 | H11 | 179.0° | 179.7° |
| C18 | N17 | C16 | C15 | 0.9° | 0.3° |
| N17 | C18 | C19 | H11 | 180.0° | 180.0° |
| N17 | C18 | C19 | C14 | 3.2° | 0.0° |
| C18 | N17 | C16 | H10 | 179.1° | 179.7° |
| N17 | C18 | C19 | H12 | 176.8° | 180.0° |
| C16 | C15 | C14 | H9 | 180.0° | 179.9° |
| C16 | C15 | C14 | C19 | 5.0° | 0.3° |
| C16 | C15 | C14 | C05 | 174.9° | 180.0° |
| C18 | C19 | C14 | C15 | 5.2° | 0.3° |
| C18 | C19 | C14 | H12 | 180.0° | 180.0° |
| C18 | C19 | C14 | C05 | 175.5° | 180.0° |
| C15 | C14 | C19 | C05 | 170.3° | 179.7° |
| C15 | C14 | C05 | N06 | 33.4° | 45.1° |
| C15 | C14 | C05 | C04 | 156.0° | 134.7° |
| C14 | C15 | C16 | H10 | 176.9° | 180.0° |
| C15 | C14 | C19 | H12 | 174.7° | 179.7° |
| C19 | C14 | C05 | N06 | 136.2° | 134.6° |
| C19 | C14 | C05 | C04 | 34.4° | 45.6° |
| C19 | C14 | C15 | H9 | 175.0° | 179.8° |
| C14 | C19 | C18 | H11 | 176.8° | 180.0° |
| C14 | C05 | N06 | C04 | 171.4° | 179.7° |
| C14 | C05 | N06 | C07 | 174.4° | 180.0° |
| C14 | C05 | C04 | C20 | 15.1° | 0.0° |
| C14 | C05 | C04 | N03 | 174.9° | 180.0° |
| C05 | C14 | C15 | H9 | 5.1° | 0.1° |
| C05 | C14 | C19 | H12 | 4.5° | 0.0° |
| C21 | C22 | C23 | H14 | 180.0° | 180.0° |
| C22 | C21 | C20 | H13 | 180.0° | 180.0° |
| C21 | C22 | C23 | F24 | 179.7° | 180.0° |
| C21 | C22 | C23 | C25 | 2.1° | 0.0° |
| C22 | C21 | C20 | C04 | 176.8° | 180.0° |
| C22 | C21 | C20 | C26 | 6.2° | 0.2° |
| C23 | C22 | C21 | C20 | 4.4° | 0.0° |
| C22 | C23 | F24 | C25 | 178.3° | 180.0° |
| C22 | C23 | C25 | C26 | 1.5° | 0.3° |
| C23 | C22 | C21 | H13 | 175.6° | 180.0° |
| C22 | C23 | C25 | H15 | 178.5° | 180.0° |
| C21 | C20 | C04 | C05 | 43.6° | 45.1° |
| C21 | C20 | C04 | C26 | 170.4° | 179.7° |
| C21 | C20 | C04 | N03 | 127.1° | 134.8° |
| C21 | C20 | C26 | C25 | 5.5° | 0.5° |
| C20 | C21 | C22 | H14 | 175.6° | 180.0° |
| C21 | C20 | C26 | H16 | 174.5° | 179.8° |
| F24 | C23 | C25 | C26 | 179.7° | 179.7° |
| F24 | C23 | C22 | H14 | 0.3° | 0.1° |
| F24 | C23 | C25 | H15 | 0.3° | 0.0° |
| C23 | C25 | C26 | C20 | 3.1° | 0.6° |
| C23 | C25 | C26 | H15 | 180.0° | 179.7° |
| C25 | C23 | C22 | H14 | 177.9° | 180.0° |
| C23 | C25 | C26 | H16 | 176.9° | 179.7° |
| N06 | C05 | C04 | C20 | 175.0° | 179.7° |
| N06 | C05 | C04 | N03 | 5.0° | 0.3° |
| C05 | N06 | C07 | N08 | 178.0° | 180.0° |
| C05 | N06 | C07 | C02 | 0.0° | 0.0° |
| C04 | C05 | N06 | C07 | 3.0° | 0.2° |
| C05 | C04 | C20 | N03 | 170.7° | 180.0° |
| C05 | C04 | C20 | C26 | 146.1° | 134.6° |
| C05 | C04 | N03 | C02 | 3.9° | 0.0° |
| N06 | C07 | N08 | C13 | 10.5° | 61.7° |
| N06 | C07 | N08 | C02 | 178.0° | 180.0° |
| N06 | C07 | N08 | C09 | 112.5° | 62.1° |
| N06 | C07 | C02 | N03 | 1.0° | 0.2° |
| N06 | C07 | C02 | N01 | 179.9° | 180.0° |
| C04 | C20 | C26 | C25 | 175.3° | 179.7° |
| C20 | C04 | N03 | C02 | 175.3° | 180.0° |
| C04 | C20 | C21 | H13 | 3.2° | 0.0° |
| C04 | C20 | C26 | H16 | 4.7° | 0.0° |
| C26 | C20 | C04 | N03 | 43.3° | 45.4° |
| C20 | C26 | C25 | H16 | 180.0° | 179.7° |
| C26 | C20 | C21 | H13 | 173.8° | 179.7° |
| C20 | C26 | C25 | H15 | 176.9° | 179.7° |
| C04 | N03 | C02 | C07 | 1.0° | 0.2° |
| C04 | N03 | C02 | N01 | 178.1° | 180.0° |
| C12 | C13 | N08 | H1 | 120.0° | 120.0° |
| C12 | C13 | N08 | H2 | 120.1° | 120.0° |
| C12 | C13 | N08 | C07 | 173.1° | 176.8° |
| C13 | C12 | N11 | H5 | 120.2° | 120.0° |
| C13 | C12 | N11 | H6 | 120.2° | 119.9° |
| C13 | C12 | N11 | C10 | 56.2° | 59.3° |
| C12 | C13 | N08 | C09 | 60.3° | 59.3° |
| C12 | C13 | H1 | H2 | 119.8° | 120.1° |
| C13 | C12 | H5 | H6 | 119.4° | 120.1° |
| C13 | C12 | N11 | H19 | 64.5° | 64.6° |
| C13 | N08 | C07 | C09 | 123.0° | 123.8° |
| C13 | N08 | C07 | C02 | 171.4° | 118.2° |
| N08 | C13 | C12 | N11 | 60.7° | 58.4° |
| C13 | N08 | C09 | C10 | 58.4° | 59.3° |
| N08 | C13 | H1 | H2 | 119.8° | 120.0° |
| N08 | C13 | C12 | H5 | 179.1° | 178.3° |
| N08 | C13 | C12 | H6 | 59.5° | 61.5° |
| C13 | N08 | C09 | H7 | 178.8° | 60.7° |
| C13 | N08 | C09 | H8 | 62.1° | 179.3° |
| C07 | N08 | C09 | C10 | 172.8° | 176.8° |
| N08 | C07 | C02 | N03 | 179.0° | 179.7° |
| N08 | C07 | C02 | N01 | 2.0° | 0.0° |
| C07 | N08 | C13 | H1 | 53.0° | 56.8° |
| C07 | N08 | C13 | H2 | 66.8° | 63.2° |
| C07 | N08 | C09 | H7 | 52.3° | 63.2° |
| C07 | N08 | C09 | H8 | 66.8° | 56.8° |
| C02 | C07 | N08 | C09 | 65.6° | 117.9° |
| C07 | C02 | N03 | N01 | 179.1° | 179.7° |
| C07 | C02 | N01 | H17 | 179.1° | 5.9° |
| C07 | C02 | N01 | H18 | 60.9° | 174.0° |
| C12 | N11 | C10 | H19 | 120.7° | 123.9° |
| C12 | N11 | C10 | C09 | 52.7° | 59.3° |
| N11 | C12 | C13 | H1 | 179.3° | 178.3° |
| N11 | C12 | C13 | H2 | 59.4° | 61.6° |
| C12 | N11 | C10 | H3 | 172.8° | 60.7° |
| C12 | N11 | C10 | H4 | 67.5° | 179.3° |
| N11 | C12 | H5 | H6 | 119.4° | 120.0° |
| N11 | C10 | C09 | N08 | 54.6° | 58.4° |
| N11 | C10 | C09 | H3 | 120.2° | 120.0° |
| N11 | C10 | C09 | H4 | 120.2° | 120.0° |
| N11 | C10 | H3 | H4 | 119.4° | 120.0° |
| C10 | N11 | C12 | H5 | 176.4° | 179.3° |
| C10 | N11 | C12 | H6 | 64.0° | 60.6° |
| N11 | C10 | C09 | H7 | 175.1° | 61.6° |
| N11 | C10 | C09 | H8 | 65.8° | 178.4° |
| N08 | C09 | C10 | H7 | 120.4° | 119.9° |
| N08 | C09 | C10 | H8 | 120.5° | 120.1° |
| C09 | N08 | C13 | H1 | 179.6° | 179.3° |
| C09 | N08 | C13 | H2 | 59.7° | 60.7° |
| N08 | C09 | C10 | H3 | 174.8° | 61.6° |
| N08 | C09 | C10 | H4 | 65.5° | 178.3° |
| N08 | C09 | H7 | H8 | 118.7° | 120.1° |
| C09 | C10 | H3 | H4 | 119.5° | 120.1° |
| C10 | C09 | H7 | H8 | 118.7° | 120.0° |
| C09 | C10 | N11 | H19 | 68.0° | 64.6° |
| N03 | C02 | N01 | H17 | 0.0° | 173.8° |
| N03 | C02 | N01 | H18 | 120.0° | 6.3° |
| C02 | N01 | H17 | H18 | 120.0° | 179.9° |
| H1 | C13 | C12 | H5 | 59.1° | 61.7° |
| H1 | C13 | C12 | H6 | 60.5° | 58.4° |
| H2 | C13 | C12 | H5 | 60.8° | 58.4° |
| H2 | C13 | C12 | H6 | 179.6° | 178.6° |
| H3 | C10 | C09 | H7 | 64.8° | 178.4° |
| H3 | C10 | C09 | H8 | 54.4° | 58.4° |
| H3 | C10 | N11 | H19 | 52.2° | 175.4° |
| H4 | C10 | C09 | H7 | 54.9° | 58.4° |
| H4 | C10 | C09 | H8 | 174.0° | 61.6° |
| H4 | C10 | N11 | H19 | 171.9° | 55.4° |
| H5 | C12 | N11 | H19 | 55.7° | 55.4° |
| H6 | C12 | N11 | H19 | 175.3° | 175.5° |
| H9 | C15 | C16 | H10 | 3.1° | 0.0° |
| H11 | C18 | C19 | H12 | 3.2° | 0.0° |
| H13 | C21 | C22 | H14 | 4.4° | 0.0° |
| H15 | C25 | C26 | H16 | 3.1° | 0.0° |
