UOP
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 | 1.52Å | |
| C17 | C20 | doub | 1.40Å | 1.40Å | Aromatic |
| C17 | N16 | sing | 1.33Å | 1.30Å | Aromatic |
| C20 | C21 | sing | 1.38Å | 1.41Å | Aromatic |
| N16 | N15 | doub | 1.28Å | 1.33Å | Aromatic |
| C21 | C14 | doub | 1.40Å | 1.40Å | Aromatic |
| N15 | C14 | sing | 1.33Å | 1.30Å | Aromatic |
| C14 | N13 | sing | 1.39Å | 1.43Å | |
| N13 | C22 | sing | 1.47Å | 1.49Å | |
| N13 | C12 | sing | 1.40Å | 1.57Å | |
| C22 | C23 | sing | 1.54Å | 1.41Å | |
| C12 | C11 | doub | 1.32Å | 1.49Å | |
| C23 | N10 | sing | 1.47Å | 1.46Å | |
| C11 | N10 | sing | 1.40Å | 1.39Å | |
| N10 | C09 | sing | 1.35Å | 1.44Å | |
| C09 | N08 | sing | 1.35Å | 1.43Å | |
| C09 | O24 | doub | 1.22Å | 1.18Å | |
| N08 | C07 | sing | 1.40Å | 1.44Å | |
| C07 | C06 | doub | 1.39Å | 1.39Å | Aromatic |
| C07 | C25 | sing | 1.39Å | 1.38Å | Aromatic |
| C06 | C05 | sing | 1.38Å | 1.38Å | Aromatic |
| C25 | C26 | doub | 1.38Å | 1.39Å | Aromatic |
| C05 | C04 | doub | 1.38Å | 1.39Å | Aromatic |
| C26 | C04 | sing | 1.38Å | 1.39Å | Aromatic |
| C04 | C02 | sing | 1.51Å | 1.52Å | |
| C01 | C02 | sing | 1.53Å | 1.52Å | |
| C02 | C03 | sing | 1.53Å | 1.53Å | |
| C01 | H1 | sing | 1.09Å | 1.10Å | |
| C01 | H2 | sing | 1.09Å | 1.10Å | |
| C01 | H3 | sing | 1.09Å | 1.10Å | |
| C02 | H4 | sing | 1.09Å | 1.10Å | |
| C03 | H5 | sing | 1.09Å | 1.10Å | |
| C03 | H6 | sing | 1.09Å | 1.10Å | |
| C03 | H7 | sing | 1.09Å | 1.10Å | |
| C05 | H8 | sing | 1.08Å | 1.08Å | |
| C06 | H9 | sing | 1.08Å | 1.08Å | |
| C11 | H10 | sing | 1.08Å | 1.08Å | |
| C12 | H11 | sing | 1.08Å | 1.08Å | |
| C20 | H12 | sing | 1.08Å | 1.08Å | |
| C21 | H13 | sing | 1.08Å | 1.08Å | |
| C22 | H14 | sing | 1.09Å | 1.10Å | |
| C22 | H15 | sing | 1.09Å | 1.10Å | |
| C23 | H16 | sing | 1.09Å | 1.10Å | |
| C23 | H17 | sing | 1.09Å | 1.10Å | |
| C25 | H18 | sing | 1.08Å | 1.08Å | |
| C26 | H19 | sing | 1.08Å | 1.08Å | |
| N08 | H20 | sing | 0.97Å | 1.00Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| N19 | C18 | C17 | 179.1° | 180.0° |
| C18 | C17 | C20 | 119.4° | 120.1° |
| C18 | C17 | N16 | 118.7° | 120.1° |
| C20 | C17 | N16 | 121.8° | 119.8° |
| C17 | C20 | C21 | 117.9° | 118.0° |
| C17 | C20 | H12 | 121.1° | 121.0° |
| C17 | N16 | N15 | 120.2° | 122.1° |
| C20 | C21 | C14 | 116.1° | 118.0° |
| C21 | C20 | H12 | 121.1° | 121.0° |
| C20 | C21 | H13 | 121.9° | 120.9° |
| N16 | N15 | C14 | 122.2° | 122.1° |
| C21 | C14 | N15 | 121.7° | 119.9° |
| C21 | C14 | N13 | 121.4° | 120.0° |
| C14 | C21 | H13 | 121.9° | 121.0° |
| N15 | C14 | N13 | 116.8° | 120.0° |
| C14 | N13 | C22 | 124.4° | 120.5° |
| C14 | N13 | C12 | 115.2° | 120.4° |
| C22 | N13 | C12 | 109.6° | 119.1° |
| N13 | C22 | C23 | 110.1° | 107.7° |
| N13 | C22 | H14 | 109.3° | 110.1° |
| N13 | C22 | H15 | 109.3° | 109.7° |
| N13 | C12 | C11 | 115.9° | 120.7° |
| N13 | C12 | H11 | 122.1° | 119.7° |
| C22 | C23 | N10 | 113.1° | 107.6° |
| C23 | C22 | H14 | 109.3° | 109.8° |
| C23 | C22 | H15 | 109.3° | 109.8° |
| C22 | C23 | H16 | 108.5° | 109.8° |
| C22 | C23 | H17 | 108.5° | 109.9° |
| C12 | C11 | N10 | 118.1° | 120.7° |
| C12 | C11 | H10 | 120.9° | 119.7° |
| C11 | C12 | H11 | 122.0° | 119.6° |
| C23 | N10 | C11 | 122.4° | 119.0° |
| C23 | N10 | C09 | 121.2° | 120.5° |
| N10 | C23 | H16 | 108.6° | 109.9° |
| N10 | C23 | H17 | 108.5° | 109.9° |
| C11 | N10 | C09 | 116.3° | 120.5° |
| N10 | C11 | H10 | 120.9° | 119.7° |
| N10 | C09 | N08 | 120.1° | 120.0° |
| N10 | C09 | O24 | 119.1° | 120.0° |
| N08 | C09 | O24 | 120.7° | 120.1° |
| C09 | N08 | C07 | 115.7° | 120.0° |
| C09 | N08 | H20 | 122.1° | 120.0° |
| N08 | C07 | C06 | 118.1° | 120.1° |
| N08 | C07 | C25 | 120.9° | 120.1° |
| C07 | N08 | H20 | 122.2° | 120.0° |
| C06 | C07 | C25 | 121.0° | 119.8° |
| C07 | C06 | C05 | 119.9° | 120.0° |
| C07 | C06 | H9 | 120.0° | 120.0° |
| C07 | C25 | C26 | 119.1° | 119.9° |
| C07 | C25 | H18 | 120.4° | 120.0° |
| C06 | C05 | C04 | 119.5° | 120.1° |
| C06 | C05 | H8 | 120.3° | 120.0° |
| C05 | C06 | H9 | 120.0° | 120.0° |
| C25 | C26 | C04 | 120.1° | 120.1° |
| C26 | C25 | H18 | 120.4° | 120.0° |
| C25 | C26 | H19 | 120.0° | 120.0° |
| C05 | C04 | C26 | 120.4° | 120.1° |
| C05 | C04 | C02 | 118.6° | 119.9° |
| C04 | C05 | H8 | 120.2° | 120.0° |
| C26 | C04 | C02 | 120.9° | 120.0° |
| C04 | C26 | H19 | 120.0° | 120.0° |
| C04 | C02 | C01 | 110.2° | 109.4° |
| C04 | C02 | C03 | 108.5° | 109.5° |
| C04 | C02 | H4 | 108.9° | 109.5° |
| C01 | C02 | C03 | 111.4° | 109.5° |
| C02 | C01 | H1 | 109.5° | 109.5° |
| C02 | C01 | H2 | 109.4° | 109.5° |
| C02 | C01 | H3 | 109.5° | 109.5° |
| C01 | C02 | H4 | 108.9° | 109.5° |
| C03 | C02 | H4 | 108.9° | 109.5° |
| C02 | C03 | H5 | 109.5° | 109.5° |
| C02 | C03 | H6 | 109.5° | 109.5° |
| C02 | C03 | H7 | 109.5° | 109.4° |
| H1 | C01 | H2 | 109.5° | 109.4° |
| H1 | C01 | H3 | 109.5° | 109.4° |
| H2 | C01 | H3 | 109.5° | 109.5° |
| H5 | C03 | H6 | 109.5° | 109.5° |
| H5 | C03 | H7 | 109.5° | 109.4° |
| H6 | C03 | H7 | 109.4° | 109.5° |
| H14 | C22 | H15 | 109.5° | 109.8° |
| H16 | C23 | H17 | 109.5° | 109.8° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| N19 | C18 | C17 | C20 | 6.3° | 43.8° |
| N19 | C18 | C17 | N16 | 173.1° | 136.0° |
| C18 | C17 | C20 | N16 | 179.4° | 179.8° |
| C18 | C17 | C20 | C21 | 179.7° | 180.0° |
| C18 | C17 | N16 | N15 | 179.9° | 180.0° |
| C18 | C17 | C20 | H12 | 0.3° | 0.3° |
| C17 | C20 | C21 | H12 | 180.0° | 179.7° |
| C20 | C17 | N16 | N15 | 0.7° | 0.3° |
| C17 | C20 | C21 | C14 | 0.6° | 0.1° |
| C17 | C20 | C21 | H13 | 179.4° | 180.0° |
| N16 | C17 | C20 | C21 | 0.3° | 0.2° |
| C17 | N16 | N15 | C14 | 0.2° | 0.0° |
| N16 | C17 | C20 | H12 | 179.7° | 180.0° |
| C20 | C21 | C14 | H13 | 180.0° | 180.0° |
| C20 | C21 | C14 | N15 | 1.2° | 0.3° |
| C20 | C21 | C14 | N13 | 178.6° | 180.0° |
| N16 | N15 | C14 | C21 | 0.8° | 0.3° |
| N16 | N15 | C14 | N13 | 178.4° | 179.9° |
| C21 | C14 | N15 | N13 | 177.5° | 179.7° |
| C21 | C14 | N13 | C22 | 44.0° | 9.8° |
| C21 | C14 | N13 | C12 | 175.4° | 170.2° |
| C14 | C21 | C20 | H12 | 179.4° | 179.7° |
| N15 | C14 | N13 | C22 | 138.4° | 169.9° |
| N15 | C14 | N13 | C12 | 2.2° | 10.1° |
| N15 | C14 | C21 | H13 | 178.8° | 179.7° |
| C14 | N13 | C22 | C12 | 142.4° | 180.0° |
| C14 | N13 | C22 | C23 | 157.6° | 135.8° |
| C14 | N13 | C12 | C11 | 179.9° | 163.5° |
| C14 | N13 | C12 | H11 | 0.1° | 16.5° |
| N13 | C14 | C21 | H13 | 1.4° | 0.1° |
| C14 | N13 | C22 | H14 | 37.5° | 104.6° |
| C14 | N13 | C22 | H15 | 82.3° | 16.3° |
| N13 | C22 | C23 | H14 | 120.1° | 119.8° |
| N13 | C22 | C23 | H15 | 120.1° | 119.4° |
| C22 | N13 | C12 | C11 | 33.9° | 16.5° |
| N13 | C22 | C23 | N10 | 59.1° | 54.9° |
| C22 | N13 | C12 | H11 | 146.1° | 163.5° |
| N13 | C22 | H14 | H15 | 119.7° | 120.9° |
| N13 | C22 | C23 | H16 | 61.5° | 64.6° |
| N13 | C22 | C23 | H17 | 179.6° | 174.5° |
| C12 | N13 | C22 | C23 | 60.0° | 44.2° |
| N13 | C12 | C11 | H11 | 180.0° | 180.0° |
| N13 | C12 | C11 | N10 | 7.2° | 0.3° |
| N13 | C12 | C11 | H10 | 172.8° | 179.9° |
| C12 | N13 | C22 | H14 | 179.9° | 75.4° |
| C12 | N13 | C22 | H15 | 60.1° | 163.7° |
| C22 | C23 | N10 | H16 | 120.5° | 119.5° |
| C22 | C23 | N10 | H17 | 120.5° | 119.6° |
| C22 | C23 | N10 | C11 | 31.3° | 44.3° |
| C22 | C23 | N10 | C09 | 150.8° | 135.6° |
| C23 | C22 | H14 | H15 | 119.7° | 120.8° |
| C22 | C23 | H16 | H17 | 118.3° | 120.9° |
| C12 | C11 | N10 | C23 | 4.8° | 16.6° |
| C12 | C11 | N10 | H10 | 180.0° | 179.8° |
| C12 | C11 | N10 | C09 | 177.2° | 163.3° |
| C23 | N10 | C11 | C09 | 178.0° | 179.9° |
| C23 | N10 | C09 | N08 | 2.0° | 180.0° |
| C23 | N10 | C09 | O24 | 178.9° | 0.1° |
| C23 | N10 | C11 | H10 | 175.2° | 163.6° |
| N10 | C23 | C22 | H14 | 179.2° | 64.9° |
| N10 | C23 | C22 | H15 | 61.0° | 174.3° |
| N10 | C23 | H16 | H17 | 118.3° | 121.0° |
| C11 | N10 | C09 | N08 | 180.0° | 0.1° |
| C11 | N10 | C09 | O24 | 0.9° | 180.0° |
| N10 | C11 | C12 | H11 | 172.8° | 179.8° |
| C11 | N10 | C23 | H16 | 89.2° | 75.3° |
| C11 | N10 | C23 | H17 | 151.8° | 163.8° |
| N10 | C09 | N08 | O24 | 179.0° | 180.0° |
| N10 | C09 | N08 | C07 | 179.6° | 175.5° |
| C09 | N10 | C11 | H10 | 2.8° | 16.5° |
| C09 | N10 | C23 | H16 | 88.6° | 104.9° |
| C09 | N10 | C23 | H17 | 30.3° | 16.1° |
| N10 | C09 | N08 | H20 | 0.4° | 4.5° |
| C09 | N08 | C07 | H20 | 180.0° | 180.0° |
| C09 | N08 | C07 | C06 | 93.5° | 35.1° |
| C09 | N08 | C07 | C25 | 85.2° | 144.8° |
| O24 | C09 | N08 | C07 | 1.4° | 4.6° |
| O24 | C09 | N08 | H20 | 178.6° | 175.4° |
| N08 | C07 | C06 | C25 | 178.6° | 179.9° |
| N08 | C07 | C06 | C05 | 179.9° | 180.0° |
| N08 | C07 | C25 | C26 | 179.9° | 179.7° |
| N08 | C07 | C06 | H9 | 0.1° | 0.0° |
| N08 | C07 | C25 | H18 | 0.1° | 0.1° |
| C07 | C06 | C05 | H9 | 180.0° | 180.0° |
| C06 | C07 | C25 | C26 | 1.3° | 0.3° |
| C07 | C06 | C05 | C04 | 0.6° | 0.1° |
| C07 | C06 | C05 | H8 | 179.4° | 180.0° |
| C06 | C07 | C25 | H18 | 178.7° | 180.0° |
| C06 | C07 | N08 | H20 | 86.5° | 144.9° |
| C25 | C07 | C06 | C05 | 1.3° | 0.1° |
| C07 | C25 | C26 | H18 | 180.0° | 179.7° |
| C07 | C25 | C26 | C04 | 0.6° | 0.6° |
| C25 | C07 | C06 | H9 | 178.7° | 179.9° |
| C07 | C25 | C26 | H19 | 179.4° | 180.0° |
| C25 | C07 | N08 | H20 | 94.8° | 35.1° |
| C06 | C05 | C04 | H8 | 180.0° | 180.0° |
| C06 | C05 | C04 | C26 | 0.1° | 0.3° |
| C06 | C05 | C04 | C02 | 179.3° | 180.0° |
| C25 | C26 | C04 | C05 | 0.1° | 0.6° |
| C25 | C26 | C04 | H19 | 180.0° | 179.4° |
| C25 | C26 | C04 | C02 | 179.3° | 179.7° |
| C05 | C04 | C26 | C02 | 179.2° | 179.7° |
| C05 | C04 | C02 | C01 | 62.7° | 120.0° |
| C05 | C04 | C02 | C03 | 59.5° | 120.0° |
| C05 | C04 | C02 | H4 | 177.8° | 0.0° |
| C04 | C05 | C06 | H9 | 179.4° | 179.9° |
| C05 | C04 | C26 | H19 | 179.9° | 180.0° |
| C26 | C04 | C02 | C01 | 118.1° | 60.3° |
| C26 | C04 | C02 | C03 | 119.7° | 59.7° |
| C26 | C04 | C02 | H4 | 1.4° | 179.7° |
| C26 | C04 | C05 | H8 | 179.9° | 179.7° |
| C04 | C26 | C25 | H18 | 179.4° | 179.7° |
| C04 | C02 | C01 | C03 | 120.4° | 120.0° |
| C04 | C02 | C01 | H4 | 119.5° | 120.0° |
| C04 | C02 | C03 | H4 | 118.4° | 120.0° |
| C04 | C02 | C01 | H1 | 180.0° | 180.0° |
| C04 | C02 | C01 | H2 | 60.0° | 60.1° |
| C04 | C02 | C01 | H3 | 60.0° | 60.0° |
| C04 | C02 | C03 | H5 | 180.0° | 60.0° |
| C04 | C02 | C03 | H6 | 60.0° | 60.1° |
| C04 | C02 | C03 | H7 | 60.0° | 180.0° |
| C02 | C04 | C05 | H8 | 0.7° | 0.0° |
| C02 | C04 | C26 | H19 | 0.7° | 0.3° |
| C01 | C02 | C03 | H4 | 120.1° | 120.1° |
| C02 | C01 | H1 | H2 | 120.0° | 119.9° |
| C02 | C01 | H1 | H3 | 120.0° | 120.0° |
| C02 | C01 | H2 | H3 | 120.0° | 120.1° |
| C01 | C02 | C03 | H5 | 58.5° | 59.9° |
| C01 | C02 | C03 | H6 | 178.5° | 180.0° |
| C01 | C02 | C03 | H7 | 61.5° | 60.0° |
| C03 | C02 | C01 | H1 | 59.6° | 60.0° |
| C03 | C02 | C01 | H2 | 60.4° | 180.0° |
| C03 | C02 | C01 | H3 | 179.6° | 59.9° |
| C02 | C03 | H5 | H6 | 120.0° | 120.1° |
| C02 | C03 | H5 | H7 | 120.0° | 120.0° |
| C02 | C03 | H6 | H7 | 120.0° | 120.0° |
| H1 | C01 | H2 | H3 | 120.0° | 120.0° |
| H1 | C01 | C02 | H4 | 60.5° | 60.0° |
| H2 | C01 | C02 | H4 | 179.5° | 59.9° |
| H3 | C01 | C02 | H4 | 59.5° | NaN° |
| H4 | C02 | C03 | H5 | 61.6° | 180.0° |
| H4 | C02 | C03 | H6 | 58.4° | 59.9° |
| H4 | C02 | C03 | H7 | 178.4° | 60.0° |
| H5 | C03 | H6 | H7 | 120.0° | 120.0° |
| H8 | C05 | C06 | H9 | 0.6° | 0.0° |
| H10 | C11 | C12 | H11 | 7.2° | 0.1° |
| H12 | C20 | C21 | H13 | 0.6° | 0.3° |
| H14 | C22 | C23 | H16 | 58.6° | 175.5° |
| H14 | C22 | C23 | H17 | 60.3° | 54.7° |
| H15 | C22 | C23 | H16 | 178.4° | 54.8° |
| H15 | C22 | C23 | H17 | 59.5° | 66.1° |
| H18 | C25 | C26 | H19 | 0.6° | 0.3° |
