7DQ
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| N19 | C18 | trip | 1.14Å | 1.12Å | |
| C18 | C17 | sing | 1.43Å | 1.51Å | |
| C17 | C20 | sing | 1.40Å | 1.40Å | Aromatic |
| C17 | N16 | doub | 1.33Å | 1.30Å | Aromatic |
| C20 | C21 | doub | 1.38Å | 1.41Å | Aromatic |
| N16 | N15 | sing | 1.28Å | 1.33Å | Aromatic |
| C21 | C14 | sing | 1.40Å | 1.40Å | Aromatic |
| N15 | C14 | doub | 1.33Å | 1.30Å | Aromatic |
| C14 | N13 | sing | 1.39Å | 1.44Å | |
| N13 | C22 | sing | 1.47Å | 1.48Å | |
| N13 | C12 | sing | 1.47Å | 1.49Å | |
| C22 | C23 | sing | 1.53Å | 1.52Å | |
| C12 | C11 | sing | 1.53Å | 1.51Å | |
| C23 | N10 | sing | 1.47Å | 1.41Å | |
| C11 | N10 | sing | 1.47Å | 1.41Å | |
| N10 | C09 | sing | 1.35Å | 1.42Å | |
| C09 | C08 | sing | 1.51Å | 1.52Å | |
| C09 | O24 | doub | 1.21Å | 1.18Å | |
| C08 | C07 | sing | 1.51Å | 1.52Å | |
| C06 | C07 | doub | 1.38Å | 1.39Å | Aromatic |
| C06 | C05 | sing | 1.38Å | 1.38Å | Aromatic |
| C07 | C25 | sing | 1.38Å | 1.39Å | Aromatic |
| C05 | C04 | doub | 1.38Å | 1.39Å | Aromatic |
| C25 | C26 | doub | 1.38Å | 1.38Å | Aromatic |
| C04 | C26 | sing | 1.38Å | 1.39Å | Aromatic |
| C04 | C02 | sing | 1.51Å | 1.53Å | |
| C01 | C02 | sing | 1.53Å | 1.53Å | |
| C02 | C03 | sing | 1.53Å | 1.52Å | |
| C20 | H1 | sing | 1.08Å | 1.08Å | |
| C21 | H2 | sing | 1.08Å | 1.08Å | |
| C22 | H3 | sing | 1.09Å | 1.10Å | |
| C22 | H4 | sing | 1.09Å | 1.10Å | |
| C26 | H5 | sing | 1.08Å | 1.08Å | |
| C01 | H6 | sing | 1.09Å | 1.10Å | |
| C01 | H7 | sing | 1.09Å | 1.10Å | |
| C01 | H8 | sing | 1.09Å | 1.10Å | |
| C02 | H9 | sing | 1.09Å | 1.10Å | |
| C03 | H10 | sing | 1.09Å | 1.10Å | |
| C03 | H11 | sing | 1.09Å | 1.10Å | |
| C03 | H12 | sing | 1.09Å | 1.10Å | |
| C05 | H13 | sing | 1.08Å | 1.08Å | |
| C06 | H14 | sing | 1.08Å | 1.08Å | |
| C08 | H15 | sing | 1.09Å | 1.10Å | |
| C08 | H16 | sing | 1.09Å | 1.10Å | |
| C11 | H17 | sing | 1.09Å | 1.10Å | |
| C11 | H18 | sing | 1.09Å | 1.10Å | |
| C12 | H19 | sing | 1.09Å | 1.10Å | |
| C12 | H20 | sing | 1.09Å | 1.10Å | |
| C23 | H21 | sing | 1.09Å | 1.10Å | |
| C23 | H22 | sing | 1.09Å | 1.10Å | |
| C25 | H23 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| N19 | C18 | C17 | 178.8° | 179.9° |
| C18 | C17 | C20 | 119.7° | 120.1° |
| C18 | C17 | N16 | 118.7° | 120.1° |
| C20 | C17 | N16 | 121.6° | 119.8° |
| C17 | C20 | C21 | 117.6° | 118.0° |
| C17 | C20 | H1 | 121.2° | 121.1° |
| C17 | N16 | N15 | 120.9° | 122.1° |
| C20 | C21 | C14 | 116.6° | 118.0° |
| C21 | C20 | H1 | 121.2° | 121.0° |
| C20 | C21 | H2 | 121.7° | 121.0° |
| N16 | N15 | C14 | 121.7° | 122.2° |
| C21 | C14 | N15 | 121.7° | 119.9° |
| C21 | C14 | N13 | 119.3° | 120.0° |
| C14 | C21 | H2 | 121.7° | 121.0° |
| N15 | C14 | N13 | 119.1° | 120.1° |
| C14 | N13 | C22 | 120.9° | 111.0° |
| C14 | N13 | C12 | 122.1° | 111.0° |
| C22 | N13 | C12 | 113.6° | 111.3° |
| N13 | C22 | C23 | 111.7° | 109.4° |
| N13 | C22 | H3 | 108.9° | 109.4° |
| N13 | C22 | H4 | 108.9° | 109.5° |
| N13 | C12 | C11 | 109.6° | 109.4° |
| N13 | C12 | H19 | 109.5° | 109.5° |
| N13 | C12 | H20 | 109.5° | 109.5° |
| C22 | C23 | N10 | 115.1° | 108.6° |
| C23 | C22 | H3 | 108.9° | 109.5° |
| C23 | C22 | H4 | 108.9° | 109.5° |
| C22 | C23 | H21 | 108.1° | 109.6° |
| C22 | C23 | H22 | 108.1° | 109.7° |
| C12 | C11 | N10 | 110.4° | 108.5° |
| C12 | C11 | H17 | 109.2° | 109.6° |
| C12 | C11 | H18 | 109.3° | 109.8° |
| C11 | C12 | H19 | 109.4° | 109.5° |
| C11 | C12 | H20 | 109.4° | 109.5° |
| C23 | N10 | C11 | 118.5° | 118.3° |
| C23 | N10 | C09 | 120.6° | 120.9° |
| N10 | C23 | H21 | 108.0° | 109.6° |
| N10 | C23 | H22 | 108.1° | 109.6° |
| C11 | N10 | C09 | 120.9° | 120.9° |
| N10 | C11 | H17 | 109.2° | 109.7° |
| N10 | C11 | H18 | 109.2° | 109.6° |
| N10 | C09 | C08 | 118.2° | 120.0° |
| N10 | C09 | O24 | 118.6° | 120.0° |
| C08 | C09 | O24 | 123.2° | 120.0° |
| C09 | C08 | C07 | 111.4° | 109.5° |
| C09 | C08 | H15 | 109.0° | 109.5° |
| C09 | C08 | H16 | 109.0° | 109.4° |
| C08 | C07 | C06 | 120.0° | 120.0° |
| C08 | C07 | C25 | 120.2° | 120.0° |
| C07 | C08 | H15 | 109.0° | 109.5° |
| C07 | C08 | H16 | 109.0° | 109.5° |
| C07 | C06 | C05 | 120.9° | 120.0° |
| C06 | C07 | C25 | 119.9° | 120.0° |
| C07 | C06 | H14 | 119.6° | 120.0° |
| C06 | C05 | C04 | 119.2° | 120.0° |
| C06 | C05 | H13 | 120.4° | 120.0° |
| C05 | C06 | H14 | 119.5° | 120.0° |
| C07 | C25 | C26 | 119.4° | 120.0° |
| C07 | C25 | H23 | 120.3° | 120.0° |
| C05 | C04 | C26 | 119.8° | 120.0° |
| C05 | C04 | C02 | 120.5° | 120.0° |
| C04 | C05 | H13 | 120.4° | 120.0° |
| C25 | C26 | C04 | 120.8° | 120.0° |
| C25 | C26 | H5 | 119.6° | 120.0° |
| C26 | C25 | H23 | 120.3° | 120.0° |
| C26 | C04 | C02 | 119.7° | 120.0° |
| C04 | C26 | H5 | 119.6° | 120.0° |
| C04 | C02 | C01 | 111.3° | 109.5° |
| C04 | C02 | C03 | 108.9° | 109.4° |
| C04 | C02 | H9 | 108.1° | 109.5° |
| C01 | C02 | C03 | 112.1° | 109.4° |
| C02 | C01 | H6 | 109.5° | 109.5° |
| C02 | C01 | H7 | 109.5° | 109.4° |
| C02 | C01 | H8 | 109.5° | 109.4° |
| C01 | C02 | H9 | 108.2° | 109.5° |
| C03 | C02 | H9 | 108.1° | 109.4° |
| C02 | C03 | H10 | 109.5° | 109.5° |
| C02 | C03 | H11 | 109.5° | 109.5° |
| C02 | C03 | H12 | 109.5° | 109.5° |
| H3 | C22 | H4 | 109.5° | 109.5° |
| H6 | C01 | H7 | 109.5° | 109.5° |
| H6 | C01 | H8 | 109.5° | 109.5° |
| H7 | C01 | H8 | 109.5° | 109.5° |
| H10 | C03 | H11 | 109.5° | 109.4° |
| H10 | C03 | H12 | 109.5° | 109.5° |
| H11 | C03 | H12 | 109.5° | 109.5° |
| H15 | C08 | H16 | 109.5° | 109.5° |
| H17 | C11 | H18 | 109.5° | 109.6° |
| H19 | C12 | H20 | 109.4° | 109.4° |
| H21 | C23 | H22 | 109.5° | 109.7° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| N19 | C18 | C17 | C20 | 14.4° | 116.4° |
| N19 | C18 | C17 | N16 | 166.0° | 63.4° |
| C18 | C17 | C20 | N16 | 179.6° | 179.8° |
| C18 | C17 | C20 | C21 | 179.5° | 179.8° |
| C18 | C17 | N16 | N15 | 180.0° | 179.7° |
| C18 | C17 | C20 | H1 | 0.5° | 0.2° |
| C17 | C20 | C21 | H1 | 180.0° | 180.0° |
| C20 | C17 | N16 | N15 | 0.4° | 0.0° |
| C17 | C20 | C21 | C14 | 0.1° | 0.0° |
| C17 | C20 | C21 | H2 | 179.8° | 180.0° |
| N16 | C17 | C20 | C21 | 0.1° | 0.0° |
| C17 | N16 | N15 | C14 | 0.9° | 0.1° |
| N16 | C17 | C20 | H1 | 179.9° | 180.0° |
| C20 | C21 | C14 | H2 | 180.0° | 180.0° |
| C20 | C21 | C14 | N15 | 0.3° | 0.0° |
| C20 | C21 | C14 | N13 | 179.9° | 180.0° |
| N16 | N15 | C14 | C21 | 0.9° | 0.0° |
| N16 | N15 | C14 | N13 | 179.6° | 180.0° |
| C21 | C14 | N15 | N13 | 179.6° | 180.0° |
| C21 | C14 | N13 | C22 | 19.0° | 180.0° |
| C21 | C14 | N13 | C12 | 176.9° | 55.7° |
| C14 | C21 | C20 | H1 | 179.9° | 180.0° |
| N15 | C14 | N13 | C22 | 160.6° | 0.0° |
| N15 | C14 | N13 | C12 | 2.7° | 124.3° |
| N15 | C14 | C21 | H2 | 179.7° | 180.0° |
| C14 | N13 | C22 | C12 | 159.6° | 124.1° |
| C14 | N13 | C22 | C23 | 153.4° | 172.8° |
| C14 | N13 | C12 | C11 | 144.9° | 172.8° |
| N13 | C14 | C21 | H2 | 0.1° | 0.0° |
| C14 | N13 | C22 | H3 | 33.1° | 67.3° |
| C14 | N13 | C22 | H4 | 86.3° | 52.7° |
| C14 | N13 | C12 | H19 | 95.1° | 52.8° |
| C14 | N13 | C12 | H20 | 24.8° | 67.2° |
| N13 | C22 | C23 | H3 | 120.3° | 119.9° |
| N13 | C22 | C23 | H4 | 120.3° | 120.0° |
| C22 | N13 | C12 | C11 | 55.8° | 63.1° |
| N13 | C22 | C23 | N10 | 39.3° | 53.8° |
| N13 | C22 | H3 | H4 | 119.0° | 120.0° |
| C22 | N13 | C12 | H19 | 64.3° | 176.9° |
| C22 | N13 | C12 | H20 | 175.8° | 56.9° |
| N13 | C22 | C23 | H21 | 81.5° | 65.9° |
| N13 | C22 | C23 | H22 | 160.2° | 173.6° |
| C12 | N13 | C22 | C23 | 47.0° | 63.1° |
| N13 | C12 | C11 | H19 | 120.0° | 119.9° |
| N13 | C12 | C11 | H20 | 120.0° | 120.0° |
| N13 | C12 | C11 | N10 | 55.7° | 53.8° |
| C12 | N13 | C22 | H3 | 167.3° | 56.9° |
| C12 | N13 | C22 | H4 | 73.4° | 176.9° |
| N13 | C12 | C11 | H17 | 175.9° | 173.6° |
| N13 | C12 | C11 | H18 | 64.4° | 65.9° |
| N13 | C12 | H19 | H20 | 119.9° | 120.1° |
| C22 | C23 | N10 | H21 | 120.8° | 119.7° |
| C22 | C23 | N10 | H22 | 120.8° | 119.8° |
| C22 | C23 | N10 | C11 | 44.0° | 51.1° |
| C22 | C23 | N10 | C09 | 136.6° | 128.8° |
| C23 | C22 | H3 | H4 | 119.0° | 120.1° |
| C22 | C23 | H21 | H22 | 117.5° | 120.5° |
| C12 | C11 | N10 | C23 | 51.9° | 51.1° |
| C12 | C11 | N10 | H17 | 120.1° | 119.7° |
| C12 | C11 | N10 | H18 | 120.2° | 119.9° |
| C12 | C11 | N10 | C09 | 128.7° | 128.8° |
| C12 | C11 | H17 | H18 | 119.6° | 120.6° |
| C11 | C12 | H19 | H20 | 119.9° | 120.1° |
| C23 | N10 | C11 | C09 | 179.4° | 179.9° |
| C23 | N10 | C09 | C08 | 0.3° | 0.1° |
| C23 | N10 | C09 | O24 | 179.1° | 179.9° |
| N10 | C23 | C22 | H3 | 159.6° | 66.1° |
| N10 | C23 | C22 | H4 | 81.0° | 173.8° |
| C23 | N10 | C11 | H17 | 172.0° | 170.8° |
| C23 | N10 | C11 | H18 | 68.3° | 68.8° |
| N10 | C23 | H21 | H22 | 117.4° | 120.4° |
| C11 | N10 | C09 | C08 | 179.7° | 179.9° |
| C11 | N10 | C09 | O24 | 0.4° | 0.0° |
| N10 | C11 | H17 | H18 | 119.5° | 120.4° |
| N10 | C11 | C12 | H19 | 64.3° | 173.7° |
| N10 | C11 | C12 | H20 | 175.8° | 66.2° |
| C11 | N10 | C23 | H21 | 76.8° | 68.6° |
| C11 | N10 | C23 | H22 | 164.8° | 170.9° |
| N10 | C09 | C08 | O24 | 179.3° | 180.0° |
| N10 | C09 | C08 | C07 | 158.6° | 179.9° |
| N10 | C09 | C08 | H15 | 38.4° | 60.0° |
| N10 | C09 | C08 | H16 | 81.1° | 60.0° |
| C09 | N10 | C11 | H17 | 8.5° | 9.0° |
| C09 | N10 | C11 | H18 | 111.2° | 111.4° |
| C09 | N10 | C23 | H21 | 102.6° | 111.5° |
| C09 | N10 | C23 | H22 | 15.7° | 9.0° |
| C09 | C08 | C07 | H15 | 120.3° | 120.0° |
| C09 | C08 | C07 | H16 | 120.3° | 119.9° |
| C09 | C08 | C07 | C06 | 80.0° | 90.0° |
| C09 | C08 | C07 | C25 | 99.6° | 89.8° |
| C09 | C08 | H15 | H16 | 119.1° | 120.0° |
| O24 | C09 | C08 | C07 | 20.7° | 0.1° |
| O24 | C09 | C08 | H15 | 141.0° | 120.0° |
| O24 | C09 | C08 | H16 | 99.6° | 120.0° |
| C08 | C07 | C06 | C25 | 179.6° | 179.7° |
| C08 | C07 | C06 | C05 | 179.1° | 180.0° |
| C08 | C07 | C25 | C26 | 179.6° | 179.7° |
| C08 | C07 | C06 | H14 | 0.8° | 0.3° |
| C07 | C08 | H15 | H16 | 119.1° | 120.0° |
| C08 | C07 | C25 | H23 | 0.4° | 0.3° |
| C07 | C06 | C05 | H14 | 180.0° | 179.7° |
| C07 | C06 | C05 | C04 | 1.1° | 0.1° |
| C06 | C07 | C25 | C26 | 0.8° | 0.6° |
| C07 | C06 | C05 | H13 | 178.9° | 180.0° |
| C06 | C07 | C08 | H15 | 40.3° | 150.0° |
| C06 | C07 | C08 | H16 | 159.7° | 30.0° |
| C06 | C07 | C25 | H23 | 179.2° | 180.0° |
| C05 | C06 | C07 | C25 | 1.3° | 0.2° |
| C06 | C05 | C04 | H13 | 180.0° | 179.9° |
| C06 | C05 | C04 | C26 | 0.4° | 0.1° |
| C06 | C05 | C04 | C02 | 178.6° | 180.0° |
| C07 | C25 | C26 | H23 | 180.0° | 179.5° |
| C07 | C25 | C26 | C04 | 0.2° | 0.6° |
| C07 | C25 | C26 | H5 | 179.8° | 179.8° |
| C25 | C07 | C06 | H14 | 178.7° | 180.0° |
| C25 | C07 | C08 | H15 | 140.1° | 30.3° |
| C25 | C07 | C08 | H16 | 20.7° | 150.3° |
| C05 | C04 | C26 | C25 | 0.1° | 0.2° |
| C05 | C04 | C26 | C02 | 179.0° | 179.9° |
| C05 | C04 | C02 | C01 | 59.4° | 59.9° |
| C05 | C04 | C02 | C03 | 64.7° | 60.1° |
| C05 | C04 | C26 | H5 | 179.9° | 179.9° |
| C05 | C04 | C02 | H9 | 178.0° | 180.0° |
| C04 | C05 | C06 | H14 | 179.0° | 179.7° |
| C25 | C26 | C04 | H5 | 180.0° | 179.7° |
| C25 | C26 | C04 | C02 | 179.1° | 179.7° |
| C26 | C04 | C02 | C01 | 121.6° | 120.0° |
| C26 | C04 | C02 | C03 | 114.3° | 120.0° |
| C26 | C04 | C02 | H9 | 3.0° | 0.1° |
| C26 | C04 | C05 | H13 | 179.6° | 180.0° |
| C04 | C26 | C25 | H23 | 179.9° | 180.0° |
| C04 | C02 | C01 | C03 | 122.2° | 120.0° |
| C04 | C02 | C01 | H9 | 118.6° | 120.1° |
| C04 | C02 | C03 | H9 | 117.2° | 120.0° |
| C02 | C04 | C26 | H5 | 0.9° | 0.0° |
| C04 | C02 | C01 | H6 | 180.0° | 180.0° |
| C04 | C02 | C01 | H7 | 60.0° | 60.0° |
| C04 | C02 | C01 | H8 | 60.0° | 60.0° |
| C04 | C02 | C03 | H10 | 180.0° | 60.0° |
| C04 | C02 | C03 | H11 | 60.0° | 180.0° |
| C04 | C02 | C03 | H12 | 60.0° | 60.0° |
| C02 | C04 | C05 | H13 | 1.4° | 0.1° |
| C01 | C02 | C03 | H9 | 119.2° | 120.0° |
| C02 | C01 | H6 | H7 | 120.0° | 120.0° |
| C02 | C01 | H6 | H8 | 120.0° | 120.0° |
| C02 | C01 | H7 | H8 | 120.0° | 119.9° |
| C01 | C02 | C03 | H10 | 56.4° | 180.0° |
| C01 | C02 | C03 | H11 | 176.4° | 60.0° |
| C01 | C02 | C03 | H12 | 63.6° | 60.0° |
| C03 | C02 | C01 | H6 | 57.8° | 60.0° |
| C03 | C02 | C01 | H7 | 62.3° | 180.0° |
| C03 | C02 | C01 | H8 | 177.8° | 60.0° |
| C02 | C03 | H10 | H11 | 120.0° | 120.0° |
| C02 | C03 | H10 | H12 | 120.0° | 120.0° |
| C02 | C03 | H11 | H12 | 120.0° | 120.0° |
| H1 | C20 | C21 | H2 | 0.2° | 0.0° |
| H3 | C22 | C23 | H21 | 38.8° | 174.2° |
| H3 | C22 | C23 | H22 | 79.5° | 53.6° |
| H4 | C22 | C23 | H21 | 158.2° | 54.1° |
| H4 | C22 | C23 | H22 | 39.9° | 66.4° |
| H5 | C26 | C25 | H23 | 0.1° | 0.3° |
| H6 | C01 | H7 | H8 | 120.0° | 120.1° |
| H6 | C01 | C02 | H9 | 61.4° | 59.9° |
| H7 | C01 | C02 | H9 | 178.6° | 60.1° |
| H8 | C01 | C02 | H9 | 58.6° | 180.0° |
| H9 | C02 | C03 | H10 | 62.8° | 60.0° |
| H9 | C02 | C03 | H11 | 57.2° | 60.0° |
| H9 | C02 | C03 | H12 | 177.2° | 180.0° |
| H10 | C03 | H11 | H12 | 120.0° | 120.0° |
| H13 | C05 | C06 | H14 | 1.0° | 0.2° |
| H17 | C11 | C12 | H19 | 55.8° | 66.5° |
| H17 | C11 | C12 | H20 | 64.1° | 53.6° |
| H18 | C11 | C12 | H19 | 175.6° | 54.0° |
| H18 | C11 | C12 | H20 | 55.6° | 174.0° |
